Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632541/Gau-24071.inp" -scrdir="/scratch/webmo-13362/632541/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24072. 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 24-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Con nectivity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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; ------------------------------------------------------- C17H18O2 R,S-acetal of hydrobenzoin C1 (PCM=chloroform) ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 O 2 B14 1 A13 3 D12 0 C 15 B15 2 A14 1 D13 0 O 1 B16 2 A15 3 D14 0 C 16 B17 17 A16 1 D15 0 H 18 B18 16 A17 17 D16 0 H 18 B19 16 A18 17 D17 0 H 18 B20 16 A19 17 D18 0 C 16 B21 17 A20 1 D19 0 H 22 B22 16 A21 17 D20 0 H 22 B23 16 A22 17 D21 0 H 22 B24 16 A23 17 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 26 A34 31 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.58034 B2 1.10063 B3 1.50825 B4 1.39981 B5 1.39407 B6 1.39686 B7 1.39526 B8 1.39566 B9 1.08839 B10 1.08686 B11 1.08681 B12 1.08688 B13 1.08441 B14 1.42272 B15 1.42053 B16 1.42686 B17 1.52223 B18 1.09431 B19 1.09299 B20 1.09393 B21 1.53335 B22 1.09469 B23 1.09436 B24 1.09426 B25 1.51681 B26 1.40086 B27 1.39402 B28 1.39646 B29 1.3953 B30 1.39605 B31 1.08425 B32 1.08715 B33 1.08684 B34 1.08689 B35 1.08788 B36 1.09859 A1 107.08519 A2 118.08517 A3 121.42058 A4 120.30917 A5 120.35165 A6 119.65223 A7 119.93595 A8 119.70565 A9 120.22888 A10 120.18103 A11 119.64242 A12 119.1976 A13 102.62276 A14 107.10099 A15 103.06781 A16 109.36521 A17 110.27346 A18 109.86138 A19 110.09909 A20 109.5906 A21 110.39429 A22 109.94402 A23 111.08084 A24 116.95002 A25 119.41966 A26 120.79181 A27 120.04591 A28 119.52609 A29 120.31334 A30 120.32325 A31 120.03906 A32 120.20214 A33 119.78337 A34 119.63387 A35 108.02536 D1 122.4278 D2 84.15968 D3 -179.13734 D4 0.30719 D5 -0.46501 D6 -0.05087 D7 -178.83568 D8 -179.30975 D9 179.97198 D10 -179.70124 D11 -178.86013 D12 -115.51772 D13 33.47358 D14 94.29055 D15 135.00957 D16 179.67385 D17 -60.49209 D18 59.67844 D19 -101.44181 D20 179.29945 D21 -60.56921 D22 58.86245 D23 -143.35804 D24 85.74063 D25 -179.11656 D26 -0.58999 D27 -0.16681 D28 0.39559 D29 -178.24609 D30 -179.21193 D31 -179.61662 D32 179.87921 D33 -179.08895 D34 -21.01209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5803 estimate D2E/DX2 ! ! R2 R(1,17) 1.4269 estimate D2E/DX2 ! ! R3 R(1,26) 1.5168 estimate D2E/DX2 ! ! R4 R(1,37) 1.0986 estimate D2E/DX2 ! ! R5 R(2,3) 1.1006 estimate D2E/DX2 ! ! R6 R(2,4) 1.5083 estimate D2E/DX2 ! ! R7 R(2,15) 1.4227 estimate D2E/DX2 ! ! R8 R(4,5) 1.3998 estimate D2E/DX2 ! ! R9 R(4,9) 1.3993 estimate D2E/DX2 ! ! R10 R(5,6) 1.3941 estimate D2E/DX2 ! ! R11 R(5,14) 1.0844 estimate D2E/DX2 ! ! R12 R(6,7) 1.3969 estimate D2E/DX2 ! ! R13 R(6,13) 1.0869 estimate D2E/DX2 ! ! R14 R(7,8) 1.3953 estimate D2E/DX2 ! ! R15 R(7,12) 1.0868 estimate D2E/DX2 ! ! R16 R(8,9) 1.3957 estimate D2E/DX2 ! ! R17 R(8,11) 1.0869 estimate D2E/DX2 ! ! R18 R(9,10) 1.0884 estimate D2E/DX2 ! ! R19 R(15,16) 1.4205 estimate D2E/DX2 ! ! R20 R(16,17) 1.4351 estimate D2E/DX2 ! ! R21 R(16,18) 1.5222 estimate D2E/DX2 ! ! R22 R(16,22) 1.5333 estimate D2E/DX2 ! ! R23 R(18,19) 1.0943 estimate D2E/DX2 ! ! R24 R(18,20) 1.093 estimate D2E/DX2 ! ! R25 R(18,21) 1.0939 estimate D2E/DX2 ! ! R26 R(22,23) 1.0947 estimate D2E/DX2 ! ! R27 R(22,24) 1.0944 estimate D2E/DX2 ! ! R28 R(22,25) 1.0943 estimate D2E/DX2 ! ! R29 R(26,27) 1.4009 estimate D2E/DX2 ! ! R30 R(26,31) 1.3982 estimate D2E/DX2 ! ! R31 R(27,28) 1.394 estimate D2E/DX2 ! ! R32 R(27,36) 1.0879 estimate D2E/DX2 ! ! R33 R(28,29) 1.3965 estimate D2E/DX2 ! ! R34 R(28,35) 1.0869 estimate D2E/DX2 ! ! R35 R(29,30) 1.3953 estimate D2E/DX2 ! ! R36 R(29,34) 1.0868 estimate D2E/DX2 ! ! R37 R(30,31) 1.396 estimate D2E/DX2 ! ! R38 R(30,33) 1.0871 estimate D2E/DX2 ! ! R39 R(31,32) 1.0842 estimate D2E/DX2 ! ! A1 A(2,1,17) 103.0678 estimate D2E/DX2 ! ! A2 A(2,1,26) 116.95 estimate D2E/DX2 ! ! A3 A(2,1,37) 108.0254 estimate D2E/DX2 ! ! A4 A(17,1,26) 111.2337 estimate D2E/DX2 ! ! A5 A(17,1,37) 109.0221 estimate D2E/DX2 ! ! A6 A(26,1,37) 108.2569 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.0852 estimate D2E/DX2 ! ! A8 A(1,2,4) 118.0852 estimate D2E/DX2 ! ! A9 A(1,2,15) 102.6228 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.2946 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.7321 estimate D2E/DX2 ! ! A12 A(4,2,15) 110.7343 estimate D2E/DX2 ! ! A13 A(2,4,5) 121.4206 estimate D2E/DX2 ! ! A14 A(2,4,9) 119.5312 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.0463 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.3092 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.1976 estimate D2E/DX2 ! ! A18 A(6,5,14) 120.4886 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3516 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.6424 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.0059 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.6522 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.181 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.1653 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.9359 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.2289 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.831 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.6984 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.5945 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.7056 estimate D2E/DX2 ! ! A31 A(2,15,16) 107.101 estimate D2E/DX2 ! ! A32 A(15,16,17) 105.4415 estimate D2E/DX2 ! ! A33 A(15,16,18) 108.454 estimate D2E/DX2 ! ! A34 A(15,16,22) 111.408 estimate D2E/DX2 ! ! A35 A(17,16,18) 109.3652 estimate D2E/DX2 ! ! A36 A(17,16,22) 109.5906 estimate D2E/DX2 ! ! A37 A(18,16,22) 112.3347 estimate D2E/DX2 ! ! A38 A(1,17,16) 110.1491 estimate D2E/DX2 ! ! A39 A(16,18,19) 110.2735 estimate D2E/DX2 ! ! A40 A(16,18,20) 109.8614 estimate D2E/DX2 ! ! A41 A(16,18,21) 110.0991 estimate D2E/DX2 ! ! A42 A(19,18,20) 108.7349 estimate D2E/DX2 ! ! A43 A(19,18,21) 108.7432 estimate D2E/DX2 ! ! A44 A(20,18,21) 109.0954 estimate D2E/DX2 ! ! A45 A(16,22,23) 110.3943 estimate D2E/DX2 ! ! A46 A(16,22,24) 109.944 estimate D2E/DX2 ! ! A47 A(16,22,25) 111.0808 estimate D2E/DX2 ! ! A48 A(23,22,24) 108.8706 estimate D2E/DX2 ! ! A49 A(23,22,25) 108.5248 estimate D2E/DX2 ! ! A50 A(24,22,25) 107.9575 estimate D2E/DX2 ! ! A51 A(1,26,27) 119.4197 estimate D2E/DX2 ! ! A52 A(1,26,31) 121.7868 estimate D2E/DX2 ! ! A53 A(27,26,31) 118.7932 estimate D2E/DX2 ! ! A54 A(26,27,28) 120.7918 estimate D2E/DX2 ! ! A55 A(26,27,36) 119.6339 estimate D2E/DX2 ! ! A56 A(28,27,36) 119.5741 estimate D2E/DX2 ! ! A57 A(27,28,29) 120.0459 estimate D2E/DX2 ! ! A58 A(27,28,35) 119.7834 estimate D2E/DX2 ! ! A59 A(29,28,35) 120.169 estimate D2E/DX2 ! ! A60 A(28,29,30) 119.5261 estimate D2E/DX2 ! ! A61 A(28,29,34) 120.2021 estimate D2E/DX2 ! ! A62 A(30,29,34) 120.2695 estimate D2E/DX2 ! ! A63 A(29,30,31) 120.3133 estimate D2E/DX2 ! ! A64 A(29,30,33) 120.0391 estimate D2E/DX2 ! ! A65 A(31,30,33) 119.6464 estimate D2E/DX2 ! ! A66 A(26,31,30) 120.521 estimate D2E/DX2 ! ! A67 A(26,31,32) 119.1361 estimate D2E/DX2 ! ! A68 A(30,31,32) 120.3233 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 94.2906 estimate D2E/DX2 ! ! D2 D(17,1,2,4) -143.2816 estimate D2E/DX2 ! ! D3 D(17,1,2,15) -21.2272 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -143.358 estimate D2E/DX2 ! ! D5 D(26,1,2,4) -20.9302 estimate D2E/DX2 ! ! D6 D(26,1,2,15) 101.1242 estimate D2E/DX2 ! ! D7 D(37,1,2,3) -21.0121 estimate D2E/DX2 ! ! D8 D(37,1,2,4) 101.4157 estimate D2E/DX2 ! ! D9 D(37,1,2,15) -136.5298 estimate D2E/DX2 ! ! D10 D(2,1,17,16) 1.7786 estimate D2E/DX2 ! ! D11 D(26,1,17,16) -124.3314 estimate D2E/DX2 ! ! D12 D(37,1,17,16) 116.3632 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 85.7406 estimate D2E/DX2 ! ! D14 D(2,1,26,31) -94.4832 estimate D2E/DX2 ! ! D15 D(17,1,26,27) -156.2462 estimate D2E/DX2 ! ! D16 D(17,1,26,31) 23.5299 estimate D2E/DX2 ! ! D17 D(37,1,26,27) -36.4853 estimate D2E/DX2 ! ! D18 D(37,1,26,31) 143.2909 estimate D2E/DX2 ! ! D19 D(1,2,4,5) 84.1597 estimate D2E/DX2 ! ! D20 D(1,2,4,9) -95.3382 estimate D2E/DX2 ! ! D21 D(3,2,4,5) -154.027 estimate D2E/DX2 ! ! D22 D(3,2,4,9) 26.4751 estimate D2E/DX2 ! ! D23 D(15,2,4,5) -33.6705 estimate D2E/DX2 ! ! D24 D(15,2,4,9) 146.8315 estimate D2E/DX2 ! ! D25 D(1,2,15,16) 33.4736 estimate D2E/DX2 ! ! D26 D(3,2,15,16) -80.1156 estimate D2E/DX2 ! ! D27 D(4,2,15,16) 160.3885 estimate D2E/DX2 ! ! D28 D(2,4,5,6) -179.1373 estimate D2E/DX2 ! ! D29 D(2,4,5,14) 1.6396 estimate D2E/DX2 ! ! D30 D(9,4,5,6) 0.363 estimate D2E/DX2 ! ! D31 D(9,4,5,14) -178.8601 estimate D2E/DX2 ! ! D32 D(2,4,9,8) 178.6272 estimate D2E/DX2 ! ! D33 D(2,4,9,10) -1.8059 estimate D2E/DX2 ! ! D34 D(5,4,9,8) -0.8827 estimate D2E/DX2 ! ! D35 D(5,4,9,10) 178.6842 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.3072 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -179.7012 estimate D2E/DX2 ! ! D38 D(14,5,6,7) 179.5202 estimate D2E/DX2 ! ! D39 D(14,5,6,13) -0.4883 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -0.465 estimate D2E/DX2 ! ! D41 D(5,6,7,12) 179.972 estimate D2E/DX2 ! ! D42 D(13,6,7,8) 179.5435 estimate D2E/DX2 ! ! D43 D(13,6,7,12) -0.0196 estimate D2E/DX2 ! ! D44 D(6,7,8,9) -0.0509 estimate D2E/DX2 ! ! D45 D(6,7,8,11) -179.3097 estimate D2E/DX2 ! ! D46 D(12,7,8,9) 179.5122 estimate D2E/DX2 ! ! D47 D(12,7,8,11) 0.2533 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 0.7307 estimate D2E/DX2 ! ! D49 D(7,8,9,10) -178.8357 estimate D2E/DX2 ! ! D50 D(11,8,9,4) 179.9926 estimate D2E/DX2 ! ! D51 D(11,8,9,10) 0.4262 estimate D2E/DX2 ! ! D52 D(2,15,16,17) -33.356 estimate D2E/DX2 ! ! D53 D(2,15,16,18) -150.4101 estimate D2E/DX2 ! ! D54 D(2,15,16,22) 85.4554 estimate D2E/DX2 ! ! D55 D(15,16,17,1) 18.5749 estimate D2E/DX2 ! ! D56 D(18,16,17,1) 135.0096 estimate D2E/DX2 ! ! D57 D(22,16,17,1) -101.4418 estimate D2E/DX2 ! ! D58 D(15,16,18,19) -65.8189 estimate D2E/DX2 ! ! D59 D(15,16,18,20) 54.0152 estimate D2E/DX2 ! ! D60 D(15,16,18,21) 174.1857 estimate D2E/DX2 ! ! D61 D(17,16,18,19) 179.6738 estimate D2E/DX2 ! ! D62 D(17,16,18,20) -60.4921 estimate D2E/DX2 ! ! D63 D(17,16,18,21) 59.6784 estimate D2E/DX2 ! ! D64 D(22,16,18,19) 57.7611 estimate D2E/DX2 ! ! D65 D(22,16,18,20) 177.5951 estimate D2E/DX2 ! ! D66 D(22,16,18,21) -62.2343 estimate D2E/DX2 ! ! D67 D(15,16,22,23) 62.9981 estimate D2E/DX2 ! ! D68 D(15,16,22,24) -176.8705 estimate D2E/DX2 ! ! D69 D(15,16,22,25) -57.4389 estimate D2E/DX2 ! ! D70 D(17,16,22,23) 179.2995 estimate D2E/DX2 ! ! D71 D(17,16,22,24) -60.5692 estimate D2E/DX2 ! ! D72 D(17,16,22,25) 58.8624 estimate D2E/DX2 ! ! D73 D(18,16,22,23) -58.9161 estimate D2E/DX2 ! ! D74 D(18,16,22,24) 61.2152 estimate D2E/DX2 ! ! D75 D(18,16,22,25) -179.3531 estimate D2E/DX2 ! ! D76 D(1,26,27,28) -179.1166 estimate D2E/DX2 ! ! D77 D(1,26,27,36) 0.6939 estimate D2E/DX2 ! ! D78 D(31,26,27,28) 1.1006 estimate D2E/DX2 ! ! D79 D(31,26,27,36) -179.089 estimate D2E/DX2 ! ! D80 D(1,26,31,30) 179.3541 estimate D2E/DX2 ! ! D81 D(1,26,31,32) -2.2515 estimate D2E/DX2 ! ! D82 D(27,26,31,30) -0.8684 estimate D2E/DX2 ! ! D83 D(27,26,31,32) 177.526 estimate D2E/DX2 ! ! D84 D(26,27,28,29) -0.59 estimate D2E/DX2 ! ! D85 D(26,27,28,35) 179.8792 estimate D2E/DX2 ! ! D86 D(36,27,28,29) 179.5994 estimate D2E/DX2 ! ! D87 D(36,27,28,35) 0.0686 estimate D2E/DX2 ! ! D88 D(27,28,29,30) -0.1668 estimate D2E/DX2 ! ! D89 D(27,28,29,34) -179.6166 estimate D2E/DX2 ! ! D90 D(35,28,29,30) 179.3622 estimate D2E/DX2 ! ! D91 D(35,28,29,34) -0.0877 estimate D2E/DX2 ! ! D92 D(28,29,30,31) 0.3956 estimate D2E/DX2 ! ! D93 D(28,29,30,33) -179.2119 estimate D2E/DX2 ! ! D94 D(34,29,30,31) 179.845 estimate D2E/DX2 ! ! D95 D(34,29,30,33) 0.2375 estimate D2E/DX2 ! ! D96 D(29,30,31,26) 0.1292 estimate D2E/DX2 ! ! D97 D(29,30,31,32) -178.2461 estimate D2E/DX2 ! ! D98 D(33,30,31,26) 179.7382 estimate D2E/DX2 ! ! D99 D(33,30,31,32) 1.363 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= 216 maximum allowed number of steps= 222. 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 1.580340 3 1 0 1.052057 0.000000 1.903697 4 6 0 -0.713545 1.123162 2.290400 5 6 0 -2.092512 1.077653 2.526711 6 6 0 -2.731516 2.136954 3.169358 7 6 0 -2.003667 3.256927 3.578140 8 6 0 -0.628303 3.307708 3.348908 9 6 0 0.011959 2.241809 2.715039 10 1 0 1.087963 2.277021 2.555149 11 1 0 -0.050997 4.169620 3.673077 12 1 0 -2.504730 4.081381 4.078511 13 1 0 -3.801886 2.088105 3.351681 14 1 0 -2.654023 0.203753 2.215351 15 8 0 -0.598079 -1.252901 1.891247 16 6 0 -0.204489 -2.166707 0.877374 17 8 0 -0.103985 -1.386012 -0.322618 18 6 0 -1.304030 -3.206429 0.712513 19 1 0 -1.389612 -3.814673 1.618173 20 1 0 -2.260667 -2.709724 0.531524 21 1 0 -1.076532 -3.863490 -0.132002 22 6 0 1.155109 -2.801483 1.193135 23 1 0 1.096435 -3.390605 2.113917 24 1 0 1.460526 -3.457429 0.372117 25 1 0 1.927142 -2.036221 1.318624 26 6 0 -1.084890 0.806944 -0.687439 27 6 0 -0.883784 2.173897 -0.918512 28 6 0 -1.868982 2.946556 -1.531435 29 6 0 -3.069315 2.357699 -1.934614 30 6 0 -3.271352 0.993513 -1.722378 31 6 0 -2.285028 0.222939 -1.104049 32 1 0 -2.430018 -0.842481 -0.964584 33 1 0 -4.197423 0.523921 -2.044505 34 1 0 -3.836631 2.956420 -2.418324 35 1 0 -1.696381 4.006177 -1.701001 36 1 0 0.051041 2.639190 -0.613410 37 1 0 0.975205 0.374582 -0.339945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580340 0.000000 3 H 2.175060 1.100629 0.000000 4 C 2.648881 1.508252 2.127999 0.000000 5 C 3.453145 2.536841 3.381981 1.399809 0.000000 6 C 4.698147 3.814805 4.525914 2.423335 1.394073 7 C 5.236920 4.314332 4.769568 2.806357 2.421287 8 C 4.748777 3.803095 3.981605 2.428981 2.791606 9 C 3.520978 2.512647 2.601112 1.399302 2.412369 10 H 3.591277 2.705317 2.368650 2.155670 3.399222 11 H 5.556962 4.665606 4.661884 3.410524 3.878427 12 H 6.290118 5.401129 5.834228 3.893166 3.405934 13 H 5.481632 4.685314 5.478832 3.405185 2.150244 14 H 3.463111 2.736530 3.724738 2.148581 1.084408 15 O 2.346119 1.422716 2.071923 2.412121 2.840533 16 C 2.346533 2.287050 2.706819 3.616492 4.100099 17 O 1.426858 2.356500 2.865997 3.673606 4.259409 18 C 3.534028 3.568586 4.153463 4.645832 4.718726 19 H 4.370496 4.060072 4.538172 5.029033 5.025372 20 H 3.568716 3.681472 4.494397 4.492020 4.284072 21 H 4.012842 4.360916 4.858139 5.555762 5.702268 22 C 3.256709 3.054916 2.892028 4.483157 5.231937 23 H 4.143310 3.603204 3.397406 4.866340 5.505008 24 H 3.771661 3.942937 3.803472 5.421089 6.150880 25 H 3.098200 2.815771 2.292221 4.230753 5.226213 26 C 1.516812 2.640259 3.454228 3.017518 3.379252 27 C 2.520033 3.427997 4.054401 3.380849 3.812130 28 C 3.810588 4.675300 5.386538 4.389331 4.473401 29 C 4.326913 5.228226 6.105497 4.992442 4.743004 30 C 3.828237 4.753605 5.729516 4.760417 4.410386 31 C 2.547544 3.532280 4.498041 3.847368 3.734972 32 H 2.746850 3.618203 4.589298 4.171924 3.998745 33 H 4.698175 5.570669 6.589373 5.593558 5.062932 34 H 5.413728 6.280881 7.163767 5.940251 5.570017 35 H 4.671249 5.449253 6.049563 5.020859 5.158171 36 H 2.710019 3.432269 3.781955 3.363785 4.110180 37 H 1.098589 2.186053 2.275994 3.214181 4.257101 6 7 8 9 10 6 C 0.000000 7 C 1.396856 0.000000 8 C 2.413796 1.395260 0.000000 9 C 2.782815 2.416227 1.395660 0.000000 10 H 3.871084 3.400720 2.153587 1.088388 0.000000 11 H 3.401565 2.157531 1.086858 2.153661 2.475666 12 H 2.158422 1.086812 2.156819 3.402470 4.299277 13 H 1.086885 2.156622 3.399862 3.869671 4.957899 14 H 2.157174 3.406175 3.875955 3.392760 4.291428 15 O 4.204312 5.015957 4.787989 3.641946 3.967852 16 C 5.491863 6.320362 6.021405 4.781096 4.922609 17 O 5.613297 6.354650 5.982142 4.733063 4.808336 18 C 6.051904 7.104666 7.059828 5.951910 6.259805 19 H 6.295137 7.363835 7.369081 6.312566 6.642668 20 H 5.538064 6.704389 6.841911 5.869433 6.338454 21 H 7.045799 8.082392 7.983967 6.823865 7.043557 22 C 6.587828 7.236742 6.719385 5.390526 5.258402 23 H 6.805959 7.479589 7.026188 5.767280 5.684782 24 H 7.529602 8.207423 7.680597 6.330003 6.147223 25 H 6.522553 6.969511 6.261783 4.890750 4.564786 26 C 4.399453 5.004171 4.770156 3.852113 4.170946 27 C 4.486219 4.758883 4.422858 3.742949 3.995590 28 C 4.847358 5.120764 5.048512 4.697569 5.088415 29 C 5.119899 5.686358 5.897175 5.579154 6.119432 30 C 5.052520 5.901318 6.169210 5.659421 6.240854 31 C 4.703702 5.586335 5.664748 4.892589 5.383869 32 H 5.104646 6.133780 6.251117 5.386624 5.873329 33 H 5.651117 6.625407 7.041093 6.582044 7.222567 34 H 5.754562 6.277550 6.608914 6.455520 7.031973 35 H 5.318448 5.340892 5.208669 5.053003 5.371905 36 H 4.722732 4.708770 4.075340 3.352315 3.353527 37 H 5.400087 5.703768 4.978163 3.707736 3.466058 11 12 13 14 15 11 H 0.000000 12 H 2.488567 0.000000 13 H 4.301763 2.486773 0.000000 14 H 4.962742 4.304608 2.481858 0.000000 15 O 5.733929 6.072397 4.853820 2.540431 0.000000 16 C 6.927377 7.387624 6.096465 3.661896 1.420526 17 O 6.843496 7.417944 6.264538 3.933362 2.272234 18 C 8.046187 8.116883 6.421572 3.963628 2.388316 19 H 8.352452 8.345323 6.608095 4.254775 2.695139 20 H 7.878919 7.665493 5.774756 3.387971 2.595261 21 H 8.947693 9.104347 7.415193 4.953889 3.337309 22 C 7.496738 8.312258 7.289663 4.958413 2.441134 23 H 7.804139 8.524001 7.452642 5.195733 2.736921 24 H 8.447066 9.289471 8.205104 5.807864 3.377211 25 H 6.925961 8.042606 7.346097 5.177710 2.705222 26 C 5.602734 5.954171 5.033680 3.354431 3.336101 27 C 5.075346 5.588935 5.172739 4.103208 4.440644 28 C 5.646938 5.758775 5.321455 4.709317 5.564655 29 C 6.621141 6.280725 5.343619 4.694056 5.812113 30 C 7.040545 6.616113 5.217823 4.063315 5.025043 31 C 6.586966 6.464887 5.062927 3.339901 3.741083 32 H 7.231099 7.048603 5.394488 3.355111 3.417633 33 H 7.948252 7.280937 5.632224 4.542132 5.621611 34 H 7.273792 6.726690 5.835078 5.517851 6.839518 35 H 5.622697 5.836252 5.800150 5.541960 6.462848 36 H 4.552648 5.534076 5.556139 4.609839 4.673653 37 H 5.617806 6.735952 6.275736 4.441848 3.178386 16 17 18 19 20 16 C 0.000000 17 O 1.435119 0.000000 18 C 1.522233 2.413612 0.000000 19 H 2.160809 3.364210 1.094306 0.000000 20 H 2.154611 2.670777 1.092990 1.777768 0.000000 21 H 2.158326 2.668348 1.093933 1.778627 1.781465 22 C 1.533347 2.426187 2.538177 2.771789 3.480471 23 H 2.172411 3.375812 2.785693 2.570218 3.773288 24 H 2.166454 2.687215 2.796720 3.131065 3.798915 25 H 2.180729 2.691083 3.489590 3.775378 4.314033 26 C 3.473664 2.429882 4.256178 5.173785 3.903239 27 C 4.746313 3.692713 5.637797 6.523313 5.277136 28 C 5.892228 4.831935 6.573713 7.474226 6.033466 29 C 6.048534 5.040544 6.409605 7.317233 5.693375 30 C 5.113839 4.201628 5.238183 6.149707 4.451463 31 C 3.736989 2.820693 4.002852 4.951220 3.358006 32 H 3.177949 2.473454 3.109462 4.072715 2.398669 33 H 5.632084 4.834146 5.467026 6.334226 4.565457 34 H 7.092285 6.097651 7.361855 8.254024 6.579547 35 H 6.854068 5.788900 7.615817 8.501572 7.099711 36 H 5.038291 4.038668 6.145368 6.979097 5.938497 37 H 3.054782 2.065101 4.373354 5.193885 4.554477 21 22 23 24 25 21 H 0.000000 22 C 2.804295 0.000000 23 H 3.160626 1.094691 0.000000 24 H 2.618337 1.094356 1.780701 0.000000 25 H 3.803326 1.094262 1.776774 1.770153 0.000000 26 C 4.703354 4.644879 5.497745 5.078059 4.602197 27 C 6.091453 5.776724 6.639321 6.234850 5.534544 28 C 6.997365 7.043321 7.889354 7.464594 6.881967 29 C 6.776710 7.365171 8.172337 7.723743 7.406395 30 C 5.562105 6.518878 7.281155 6.825575 6.741760 31 C 4.370840 5.124327 5.903161 5.454664 5.358687 32 H 3.413446 4.620235 5.329725 4.874532 5.061906 33 H 5.713755 7.084506 7.787228 7.328274 7.441456 34 H 7.704323 8.432885 9.228276 8.774047 8.491898 35 H 8.048455 7.927878 8.778713 8.364765 7.665417 36 H 6.617252 5.838107 6.699970 6.334562 5.395552 37 H 4.713186 3.531302 4.495862 3.927707 3.077175 26 27 28 29 30 26 C 0.000000 27 C 1.400857 0.000000 28 C 2.430035 1.394020 0.000000 29 C 2.810379 2.417188 1.396462 0.000000 30 C 2.426215 2.782083 2.411944 1.395302 0.000000 31 C 1.398198 2.409180 2.788161 2.421187 1.396048 32 H 2.146341 3.389911 3.872065 3.404529 2.157075 33 H 3.407285 3.869171 3.399124 2.155794 1.087148 34 H 3.897215 3.403099 2.158312 1.086837 2.157981 35 H 3.411205 2.151709 1.086894 2.158009 3.399578 36 H 2.157068 1.087879 2.150286 3.400211 3.869929 37 H 2.133467 2.651059 4.015482 4.778479 4.508596 31 32 33 34 35 31 C 0.000000 32 H 1.084248 0.000000 33 H 2.152278 2.481331 0.000000 34 H 3.406861 4.303902 2.487361 0.000000 35 H 3.875015 4.958832 4.301083 2.489420 0.000000 36 H 3.396500 4.289639 4.956999 4.297946 2.470827 37 H 3.352010 3.669735 5.448294 5.842885 4.709387 36 37 36 H 0.000000 37 H 2.461161 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.936574 0.415562 -1.050991 2 6 0 -0.742230 -1.076894 -0.569038 3 1 0 -1.046401 -1.728079 -1.402598 4 6 0 0.630783 -1.502522 -0.112420 5 6 0 1.068010 -1.272849 1.197369 6 6 0 2.348526 -1.659905 1.589679 7 6 0 3.210283 -2.274823 0.678385 8 6 0 2.780045 -2.509949 -0.627893 9 6 0 1.494015 -2.131657 -1.016337 10 1 0 1.155582 -2.334013 -2.030784 11 1 0 3.438805 -2.997866 -1.341498 12 1 0 4.208151 -2.575032 0.987082 13 1 0 2.675098 -1.480713 2.610737 14 1 0 0.394429 -0.802331 1.905071 15 8 0 -1.682463 -1.185530 0.493168 16 6 0 -2.792069 -0.365876 0.154294 17 8 0 -2.240971 0.741580 -0.573304 18 6 0 -3.427121 0.141603 1.441293 19 1 0 -3.857704 -0.691197 2.005694 20 1 0 -2.671215 0.631574 2.060294 21 1 0 -4.221027 0.858289 1.211588 22 6 0 -3.792511 -1.116856 -0.732440 23 1 0 -4.212113 -1.972604 -0.193945 24 1 0 -4.607956 -0.447962 -1.024409 25 1 0 -3.312406 -1.482044 -1.645428 26 6 0 0.089678 1.428849 -0.581125 27 6 0 1.276375 1.593631 -1.307070 28 6 0 2.247074 2.503460 -0.890840 29 6 0 2.038134 3.273311 0.255362 30 6 0 0.852017 3.126650 0.975420 31 6 0 -0.116431 2.211365 0.559114 32 1 0 -1.050198 2.117444 1.102116 33 1 0 0.675136 3.730911 1.861689 34 1 0 2.790510 3.987883 0.578676 35 1 0 3.162678 2.616678 -1.465462 36 1 0 1.444272 1.002531 -2.204785 37 1 0 -0.946201 0.419524 -2.149531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4695280 0.3617187 0.2504729 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1437.0971968832 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.09D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 6.35D-07 NBFU= 620 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20703387. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.03D-14 for 2617 1023. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1637 738. Error on total polarization charges = 0.01604 SCF Done: E(RB3LYP) = -809.332585460 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0045 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14269 -19.13664 -10.28365 -10.24089 -10.23934 Alpha occ. eigenvalues -- -10.18898 -10.18503 -10.18071 -10.17975 -10.17895 Alpha occ. eigenvalues -- -10.17840 -10.17791 -10.17727 -10.17716 -10.17691 Alpha occ. eigenvalues -- -10.17625 -10.17456 -10.16507 -10.16422 -1.10058 Alpha occ. eigenvalues -- -1.00836 -0.86929 -0.86051 -0.81632 -0.76419 Alpha occ. eigenvalues -- -0.76127 -0.75244 -0.74992 -0.70967 -0.69712 Alpha occ. eigenvalues -- -0.65508 -0.61799 -0.61086 -0.60084 -0.58448 Alpha occ. eigenvalues -- -0.58187 -0.53307 -0.52309 -0.50727 -0.49319 Alpha occ. eigenvalues -- -0.48179 -0.46849 -0.45947 -0.45400 -0.44408 Alpha occ. eigenvalues -- -0.44109 -0.42836 -0.42608 -0.42260 -0.41833 Alpha occ. eigenvalues -- -0.39906 -0.39718 -0.39453 -0.38184 -0.37436 Alpha occ. eigenvalues -- -0.37091 -0.36103 -0.35642 -0.35234 -0.34842 Alpha occ. eigenvalues -- -0.34480 -0.34153 -0.28701 -0.27592 -0.26348 Alpha occ. eigenvalues -- -0.25847 -0.25429 -0.24954 Alpha virt. eigenvalues -- -0.02744 -0.02371 -0.01938 -0.01414 -0.00214 Alpha virt. eigenvalues -- 0.00988 0.01155 0.01657 0.02986 0.03083 Alpha virt. eigenvalues -- 0.03321 0.03639 0.04491 0.05062 0.05103 Alpha virt. eigenvalues -- 0.05413 0.05654 0.06219 0.06328 0.06811 Alpha virt. eigenvalues -- 0.07593 0.07850 0.08192 0.08403 0.08700 Alpha virt. eigenvalues -- 0.09620 0.10026 0.10625 0.11230 0.11360 Alpha virt. eigenvalues -- 0.11509 0.11845 0.12041 0.12065 0.12333 Alpha virt. eigenvalues -- 0.12697 0.13038 0.13348 0.14023 0.14714 Alpha virt. eigenvalues -- 0.15097 0.15387 0.15552 0.16203 0.16475 Alpha virt. eigenvalues -- 0.16512 0.16816 0.17140 0.17396 0.17630 Alpha virt. eigenvalues -- 0.17862 0.18366 0.18927 0.19056 0.19297 Alpha virt. eigenvalues -- 0.19574 0.19925 0.20025 0.20336 0.20728 Alpha virt. eigenvalues -- 0.20825 0.20897 0.21320 0.21719 0.21780 Alpha virt. eigenvalues -- 0.22008 0.22574 0.22722 0.23117 0.23382 Alpha virt. eigenvalues -- 0.23631 0.23817 0.23893 0.24269 0.24596 Alpha virt. eigenvalues -- 0.24904 0.25330 0.25909 0.26132 0.26341 Alpha virt. eigenvalues -- 0.26455 0.26773 0.27371 0.27608 0.27896 Alpha virt. eigenvalues -- 0.28281 0.28498 0.28824 0.29013 0.29570 Alpha virt. eigenvalues -- 0.29802 0.30054 0.30572 0.31233 0.31417 Alpha virt. eigenvalues -- 0.31970 0.32365 0.32990 0.33684 0.33928 Alpha virt. eigenvalues -- 0.34685 0.35176 0.35404 0.36007 0.36937 Alpha virt. eigenvalues -- 0.37386 0.37627 0.38014 0.38229 0.39094 Alpha virt. eigenvalues -- 0.41230 0.42141 0.43112 0.43580 0.45201 Alpha virt. eigenvalues -- 0.45899 0.46607 0.47288 0.48098 0.48380 Alpha virt. eigenvalues -- 0.49612 0.49846 0.50274 0.50808 0.51421 Alpha virt. eigenvalues -- 0.51921 0.52111 0.52368 0.53032 0.53179 Alpha virt. eigenvalues -- 0.53466 0.54185 0.54295 0.54927 0.55781 Alpha virt. eigenvalues -- 0.56428 0.56936 0.57072 0.57578 0.57956 Alpha virt. eigenvalues -- 0.58548 0.59531 0.60230 0.60422 0.60831 Alpha virt. eigenvalues -- 0.61503 0.62127 0.62736 0.63038 0.63427 Alpha virt. eigenvalues -- 0.63819 0.64073 0.64430 0.64719 0.64864 Alpha virt. eigenvalues -- 0.65366 0.65690 0.66368 0.66579 0.67072 Alpha virt. eigenvalues -- 0.67784 0.68044 0.68973 0.69084 0.70255 Alpha virt. eigenvalues -- 0.70277 0.70599 0.71122 0.71569 0.72230 Alpha virt. eigenvalues -- 0.72624 0.73374 0.73785 0.74186 0.74728 Alpha virt. eigenvalues -- 0.75623 0.76196 0.76853 0.77287 0.77684 Alpha virt. eigenvalues -- 0.78318 0.78788 0.79160 0.79904 0.80108 Alpha virt. eigenvalues -- 0.80351 0.80965 0.81625 0.82340 0.82487 Alpha virt. eigenvalues -- 0.82743 0.83040 0.83421 0.83571 0.84191 Alpha virt. eigenvalues -- 0.85167 0.85525 0.86184 0.87173 0.87301 Alpha virt. eigenvalues -- 0.89038 0.89604 0.90485 0.90980 0.91954 Alpha virt. eigenvalues -- 0.92853 0.94220 0.97226 0.97600 0.98125 Alpha virt. eigenvalues -- 0.98937 0.99669 1.00231 1.02693 1.02841 Alpha virt. eigenvalues -- 1.03774 1.04809 1.04903 1.06344 1.07387 Alpha virt. eigenvalues -- 1.09372 1.10060 1.11207 1.12076 1.12648 Alpha virt. eigenvalues -- 1.13737 1.14615 1.15169 1.16575 1.17010 Alpha virt. eigenvalues -- 1.17116 1.18316 1.19154 1.20282 1.20834 Alpha virt. eigenvalues -- 1.22037 1.22887 1.23692 1.24710 1.25973 Alpha virt. eigenvalues -- 1.26535 1.26651 1.27250 1.27653 1.28880 Alpha virt. eigenvalues -- 1.29937 1.30670 1.31598 1.32111 1.33020 Alpha virt. eigenvalues -- 1.33518 1.33934 1.34176 1.34709 1.34733 Alpha virt. eigenvalues -- 1.35556 1.35770 1.36715 1.37349 1.37698 Alpha virt. eigenvalues -- 1.39700 1.40362 1.40638 1.41501 1.42707 Alpha virt. eigenvalues -- 1.44123 1.45324 1.45749 1.47206 1.47743 Alpha virt. eigenvalues -- 1.48877 1.49276 1.50351 1.50485 1.51815 Alpha virt. eigenvalues -- 1.52041 1.53467 1.53872 1.54261 1.56096 Alpha virt. eigenvalues -- 1.57014 1.57518 1.57804 1.58828 1.59918 Alpha virt. eigenvalues -- 1.61446 1.63145 1.63582 1.64089 1.66405 Alpha virt. eigenvalues -- 1.67071 1.67682 1.69149 1.69692 1.72217 Alpha virt. eigenvalues -- 1.73729 1.75826 1.77462 1.78414 1.79710 Alpha virt. eigenvalues -- 1.80076 1.80769 1.83187 1.83699 1.86246 Alpha virt. eigenvalues -- 1.87276 1.89481 1.91343 1.92603 1.94230 Alpha virt. eigenvalues -- 1.95162 1.95412 1.97117 1.98169 1.99933 Alpha virt. eigenvalues -- 2.01113 2.02963 2.05246 2.07615 2.10265 Alpha virt. eigenvalues -- 2.10887 2.12953 2.17038 2.17477 2.20095 Alpha virt. eigenvalues -- 2.22782 2.23869 2.24800 2.25689 2.26478 Alpha virt. eigenvalues -- 2.28492 2.30548 2.31972 2.33332 2.34130 Alpha virt. eigenvalues -- 2.34776 2.35166 2.35627 2.36691 2.37292 Alpha virt. eigenvalues -- 2.38601 2.41507 2.42216 2.42248 2.43423 Alpha virt. eigenvalues -- 2.44838 2.47028 2.49435 2.51874 2.53209 Alpha virt. eigenvalues -- 2.55958 2.56226 2.61315 2.63006 2.65346 Alpha virt. eigenvalues -- 2.65982 2.66369 2.67747 2.68506 2.70335 Alpha virt. eigenvalues -- 2.71148 2.71356 2.74194 2.75096 2.76057 Alpha virt. eigenvalues -- 2.76984 2.77976 2.78149 2.78392 2.78911 Alpha virt. eigenvalues -- 2.79626 2.80602 2.82734 2.84318 2.84966 Alpha virt. eigenvalues -- 2.85305 2.86034 2.86815 2.88093 2.89374 Alpha virt. eigenvalues -- 2.92115 2.93913 2.94293 2.95574 2.96534 Alpha virt. eigenvalues -- 2.97776 2.99043 3.00094 3.03852 3.05025 Alpha virt. eigenvalues -- 3.06064 3.10432 3.11648 3.11942 3.12561 Alpha virt. eigenvalues -- 3.13500 3.15037 3.15384 3.17131 3.18174 Alpha virt. eigenvalues -- 3.19900 3.20407 3.21748 3.23389 3.25325 Alpha virt. eigenvalues -- 3.25726 3.26644 3.27560 3.28135 3.29267 Alpha virt. eigenvalues -- 3.29679 3.30223 3.30541 3.31365 3.32719 Alpha virt. eigenvalues -- 3.33366 3.34412 3.34502 3.35691 3.36139 Alpha virt. eigenvalues -- 3.37146 3.38828 3.39290 3.40698 3.41872 Alpha virt. eigenvalues -- 3.42735 3.45549 3.46696 3.47540 3.48775 Alpha virt. eigenvalues -- 3.49054 3.49873 3.50729 3.51715 3.52698 Alpha virt. eigenvalues -- 3.53540 3.55461 3.56013 3.57029 3.57382 Alpha virt. eigenvalues -- 3.57741 3.58231 3.59412 3.59785 3.60005 Alpha virt. eigenvalues -- 3.61425 3.62432 3.62550 3.62919 3.64078 Alpha virt. eigenvalues -- 3.65365 3.65596 3.65832 3.66410 3.67853 Alpha virt. eigenvalues -- 3.69498 3.69794 3.70205 3.71333 3.72439 Alpha virt. eigenvalues -- 3.74118 3.74726 3.76241 3.76579 3.76673 Alpha virt. eigenvalues -- 3.78034 3.78595 3.79139 3.79661 3.82652 Alpha virt. eigenvalues -- 3.83015 3.84196 3.85322 3.87183 3.89212 Alpha virt. eigenvalues -- 3.90803 3.91471 3.93164 3.93265 3.94495 Alpha virt. eigenvalues -- 3.95453 3.95791 3.96076 3.96246 3.97853 Alpha virt. eigenvalues -- 4.00243 4.01294 4.05320 4.05645 4.06830 Alpha virt. eigenvalues -- 4.11361 4.13032 4.14300 4.18376 4.20733 Alpha virt. eigenvalues -- 4.20992 4.24758 4.25282 4.26522 4.27457 Alpha virt. eigenvalues -- 4.30907 4.32722 4.38932 4.40715 4.51572 Alpha virt. eigenvalues -- 4.53262 4.53319 4.55584 4.59142 4.64477 Alpha virt. eigenvalues -- 4.69071 4.82482 4.83335 4.87106 4.91742 Alpha virt. eigenvalues -- 5.25610 5.27474 5.29201 5.29918 5.47051 Alpha virt. eigenvalues -- 5.62398 5.67839 5.88769 7.03092 7.10884 Alpha virt. eigenvalues -- 7.13652 7.16865 7.18392 7.22127 7.30014 Alpha virt. eigenvalues -- 7.35565 7.56634 7.58996 23.69791 23.73462 Alpha virt. eigenvalues -- 23.82886 23.92550 23.99156 24.00090 24.00308 Alpha virt. eigenvalues -- 24.03379 24.04537 24.06332 24.07238 24.10008 Alpha virt. eigenvalues -- 24.10890 24.12349 24.13738 24.21019 24.21461 Alpha virt. eigenvalues -- 50.09608 50.11362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.424389 -0.844974 0.095763 -2.894764 0.300997 -0.052219 2 C -0.844974 8.770389 0.494611 -0.555943 -0.727348 -0.095633 3 H 0.095763 0.494611 0.626306 -0.281243 0.005590 0.000261 4 C -2.894764 -0.555943 -0.281243 12.304813 -1.253828 -0.611565 5 C 0.300997 -0.727348 0.005590 -1.253828 10.250720 -0.349825 6 C -0.052219 -0.095633 0.000261 -0.611565 -0.349825 7.559602 7 C 0.058460 -0.101364 0.004638 -1.075291 0.314883 0.167372 8 C -0.439553 -0.195948 -0.009208 0.608727 -0.934705 0.436489 9 C 0.882814 0.340439 0.072736 -1.824563 -2.048911 -1.361784 10 H 0.023656 -0.002906 0.008060 -0.132309 -0.001973 -0.001447 11 H 0.001235 0.004577 -0.000037 0.010606 -0.015871 0.025438 12 H -0.000276 -0.001770 -0.000001 -0.003243 0.025056 -0.074419 13 H 0.001577 0.003206 0.000027 0.037291 -0.079623 0.442424 14 H 0.007046 -0.028790 -0.000260 -0.049857 0.473584 -0.106263 15 O 0.166630 -0.090002 -0.045565 -0.035571 0.035731 0.058000 16 C -1.150276 -0.786495 -0.081499 0.399679 0.106326 -0.040595 17 O -0.028641 0.040649 -0.008092 0.090689 -0.010380 -0.001647 18 C -0.264209 0.048503 -0.013683 0.422129 -0.264210 -0.031528 19 H 0.021456 -0.005733 0.000034 -0.008226 0.003260 0.000370 20 H -0.025975 0.000530 -0.000051 -0.005728 0.007171 0.003530 21 H -0.003878 0.003954 0.000060 -0.003366 0.001431 0.000309 22 C 0.391766 0.081604 0.032051 -0.468794 0.182281 0.010559 23 H 0.005625 -0.016278 0.000766 -0.007213 0.004895 0.000920 24 H -0.013777 0.011570 -0.000346 0.002134 0.000666 0.000048 25 H 0.016005 -0.010651 0.003579 0.009107 -0.000383 -0.000451 26 C -2.743152 -1.499767 -0.020022 1.007386 0.498780 0.425815 27 C -0.413849 1.099016 0.076974 -1.830298 0.129190 -0.167254 28 C 0.043814 -0.157542 0.002265 0.031748 0.055424 0.045487 29 C -0.141993 0.097651 0.000522 -0.058217 -0.049860 -0.030132 30 C 0.541062 -0.100232 -0.002518 0.049904 0.188491 0.090396 31 C -0.502006 0.176567 -0.046864 1.262455 -0.486728 -0.149065 32 H -0.004304 0.017917 -0.000084 0.005877 -0.009485 -0.003235 33 H 0.002873 0.001631 -0.000001 -0.001298 -0.000394 0.001409 34 H -0.000782 -0.000299 0.000000 0.000383 0.000168 -0.000811 35 H 0.004081 0.000578 -0.000002 0.000630 -0.000583 0.000191 36 H 0.007099 0.035311 -0.000758 -0.011652 -0.000007 0.000877 37 H 0.571847 0.034227 -0.013255 -0.052699 -0.001641 0.000160 7 8 9 10 11 12 1 C 0.058460 -0.439553 0.882814 0.023656 0.001235 -0.000276 2 C -0.101364 -0.195948 0.340439 -0.002906 0.004577 -0.001770 3 H 0.004638 -0.009208 0.072736 0.008060 -0.000037 -0.000001 4 C -1.075291 0.608727 -1.824563 -0.132309 0.010606 -0.003243 5 C 0.314883 -0.934705 -2.048911 -0.001973 -0.015871 0.025056 6 C 0.167372 0.436489 -1.361784 -0.001447 0.025438 -0.074419 7 C 5.677993 0.102014 0.632048 0.025057 -0.075055 0.449908 8 C 0.102014 6.902278 -0.659381 -0.070820 0.429086 -0.075403 9 C 0.632048 -0.659381 10.969293 0.500954 -0.037549 0.020247 10 H 0.025057 -0.070820 0.500954 0.564506 -0.005578 -0.000396 11 H -0.075055 0.429086 -0.037549 -0.005578 0.569742 -0.005171 12 H 0.449908 -0.075403 0.020247 -0.000396 -0.005171 0.570924 13 H -0.082094 0.021896 -0.003107 0.000097 -0.000385 -0.005213 14 H 0.025168 -0.007952 0.018773 -0.000412 0.000093 -0.000372 15 O 0.010968 -0.023826 0.030849 -0.000214 0.000017 0.000008 16 C 0.012840 -0.080654 -0.207565 0.000885 0.000048 -0.000001 17 O -0.002307 0.006845 -0.017968 -0.000365 -0.000002 0.000001 18 C -0.006030 0.015521 0.094928 0.000064 0.000015 -0.000012 19 H 0.000066 -0.000188 -0.001122 0.000000 -0.000000 0.000000 20 H 0.000028 0.000085 -0.002869 0.000000 0.000000 -0.000000 21 H -0.000020 0.000020 -0.000421 0.000000 -0.000000 0.000000 22 C 0.007657 -0.022601 -0.029064 0.000019 -0.000022 0.000004 23 H -0.000052 0.000074 -0.003236 0.000003 0.000000 0.000000 24 H -0.000007 0.000078 0.000171 -0.000001 -0.000000 -0.000000 25 H 0.000241 -0.001557 0.003652 0.000029 0.000000 -0.000000 26 C -0.091042 0.218865 -1.328610 -0.005697 -0.000096 0.000083 27 C 0.167374 -0.230424 0.650171 0.000835 -0.001434 0.000025 28 C -0.025358 0.043504 -0.139160 -0.001565 0.000961 -0.000153 29 C 0.013226 -0.005735 0.080071 0.000084 -0.000087 0.000233 30 C -0.004320 -0.012334 -0.178038 -0.000041 0.000042 -0.000085 31 C -0.081242 0.126289 0.167736 -0.001117 -0.000223 -0.000031 32 H 0.000181 -0.000240 0.004578 -0.000001 -0.000000 0.000000 33 H -0.000090 0.000073 -0.000535 -0.000000 -0.000000 0.000000 34 H 0.000147 -0.000068 0.000276 0.000000 0.000000 -0.000000 35 H -0.000319 0.000446 -0.000434 0.000000 0.000001 0.000001 36 H -0.000997 -0.008458 -0.001546 -0.000161 0.000026 0.000001 37 H -0.000316 -0.001937 0.017897 -0.000436 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.001577 0.007046 0.166630 -1.150276 -0.028641 -0.264209 2 C 0.003206 -0.028790 -0.090002 -0.786495 0.040649 0.048503 3 H 0.000027 -0.000260 -0.045565 -0.081499 -0.008092 -0.013683 4 C 0.037291 -0.049857 -0.035571 0.399679 0.090689 0.422129 5 C -0.079623 0.473584 0.035731 0.106326 -0.010380 -0.264210 6 C 0.442424 -0.106263 0.058000 -0.040595 -0.001647 -0.031528 7 C -0.082094 0.025168 0.010968 0.012840 -0.002307 -0.006030 8 C 0.021896 -0.007952 -0.023826 -0.080654 0.006845 0.015521 9 C -0.003107 0.018773 0.030849 -0.207565 -0.017968 0.094928 10 H 0.000097 -0.000412 -0.000214 0.000885 -0.000365 0.000064 11 H -0.000385 0.000093 0.000017 0.000048 -0.000002 0.000015 12 H -0.005213 -0.000372 0.000008 -0.000001 0.000001 -0.000012 13 H 0.570691 -0.005020 0.000000 -0.000138 -0.000012 0.000025 14 H -0.005020 0.544477 -0.004862 0.001585 -0.001827 0.002277 15 O 0.000000 -0.004862 8.147346 0.267006 -0.039235 -0.256330 16 C -0.000138 0.001585 0.267006 7.577505 0.321833 -0.012157 17 O -0.000012 -0.001827 -0.039235 0.321833 8.229386 -0.163974 18 C 0.000025 0.002277 -0.256330 -0.012157 -0.163974 6.677187 19 H -0.000000 0.000018 -0.002694 -0.014492 0.010876 0.356212 20 H 0.000000 0.000243 -0.005701 -0.056167 -0.004537 0.449080 21 H -0.000000 -0.000040 0.010221 -0.030177 -0.005505 0.398843 22 C -0.000068 0.000898 0.001470 -0.614494 -0.088431 -1.063361 23 H 0.000000 0.000007 -0.002697 -0.006783 0.010056 0.004048 24 H 0.000000 -0.000001 0.009589 0.016248 -0.003852 -0.001538 25 H 0.000000 0.000005 -0.006172 -0.099331 -0.004981 -0.003568 26 C -0.000075 0.016775 0.205531 0.769515 0.109380 -0.322494 27 C -0.002044 0.000653 0.068386 -0.148409 -0.006138 -0.186112 28 C 0.000959 -0.000166 0.003547 0.017199 -0.005967 0.000162 29 C -0.000754 0.000474 -0.002659 -0.027191 0.003090 -0.001931 30 C 0.000737 -0.008421 -0.006565 -0.179462 0.105400 0.057488 31 C 0.000131 -0.003010 -0.222231 -0.196984 -0.150880 0.361063 32 H -0.000000 -0.000530 0.000445 -0.012251 0.005058 -0.004613 33 H 0.000000 0.000013 -0.000009 -0.000830 0.000117 0.000387 34 H 0.000001 0.000001 0.000002 0.000007 0.000004 -0.000008 35 H 0.000000 -0.000002 -0.000003 -0.000069 0.000031 -0.000003 36 H -0.000001 -0.000014 -0.000224 0.001485 0.000734 0.000338 37 H -0.000002 -0.000177 0.005033 -0.028889 -0.039322 -0.010787 19 20 21 22 23 24 1 C 0.021456 -0.025975 -0.003878 0.391766 0.005625 -0.013777 2 C -0.005733 0.000530 0.003954 0.081604 -0.016278 0.011570 3 H 0.000034 -0.000051 0.000060 0.032051 0.000766 -0.000346 4 C -0.008226 -0.005728 -0.003366 -0.468794 -0.007213 0.002134 5 C 0.003260 0.007171 0.001431 0.182281 0.004895 0.000666 6 C 0.000370 0.003530 0.000309 0.010559 0.000920 0.000048 7 C 0.000066 0.000028 -0.000020 0.007657 -0.000052 -0.000007 8 C -0.000188 0.000085 0.000020 -0.022601 0.000074 0.000078 9 C -0.001122 -0.002869 -0.000421 -0.029064 -0.003236 0.000171 10 H 0.000000 0.000000 0.000000 0.000019 0.000003 -0.000001 11 H -0.000000 0.000000 -0.000000 -0.000022 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000004 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000068 0.000000 0.000000 14 H 0.000018 0.000243 -0.000040 0.000898 0.000007 -0.000001 15 O -0.002694 -0.005701 0.010221 0.001470 -0.002697 0.009589 16 C -0.014492 -0.056167 -0.030177 -0.614494 -0.006783 0.016248 17 O 0.010876 -0.004537 -0.005505 -0.088431 0.010056 -0.003852 18 C 0.356212 0.449080 0.398843 -1.063361 0.004048 -0.001538 19 H 0.537338 -0.025488 -0.025532 0.015460 0.000442 0.000445 20 H -0.025488 0.546004 -0.024615 -0.002318 -0.000009 0.000017 21 H -0.025532 -0.024615 0.529818 -0.002727 0.000668 0.000577 22 C 0.015460 -0.002318 -0.002727 6.730323 0.377988 0.359865 23 H 0.000442 -0.000009 0.000668 0.377988 0.536750 -0.027940 24 H 0.000445 0.000017 0.000577 0.359865 -0.027940 0.533473 25 H 0.000235 -0.000461 0.000037 0.453303 -0.026234 -0.027294 26 C -0.009983 0.006332 0.010902 0.167388 0.005312 -0.006814 27 C 0.000166 -0.001978 0.000929 0.289654 0.000401 -0.003076 28 C 0.000022 0.000084 -0.000178 0.001106 0.000050 -0.000130 29 C 0.000000 -0.000949 0.000134 0.005109 -0.000001 0.000014 30 C 0.001618 0.005571 -0.004488 -0.031250 0.000002 0.000339 31 C 0.002424 -0.003385 -0.004104 -0.357212 0.000023 0.006723 32 H -0.000032 0.001974 0.000227 0.003580 -0.000011 0.000008 33 H 0.000000 0.000003 0.000001 -0.000066 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000003 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 0.000008 -0.000000 0.000000 36 H 0.000000 -0.000001 0.000000 -0.000368 -0.000001 0.000000 37 H 0.000051 0.000015 -0.000014 0.018129 -0.000098 -0.000083 25 26 27 28 29 30 1 C 0.016005 -2.743152 -0.413849 0.043814 -0.141993 0.541062 2 C -0.010651 -1.499767 1.099016 -0.157542 0.097651 -0.100232 3 H 0.003579 -0.020022 0.076974 0.002265 0.000522 -0.002518 4 C 0.009107 1.007386 -1.830298 0.031748 -0.058217 0.049904 5 C -0.000383 0.498780 0.129190 0.055424 -0.049860 0.188491 6 C -0.000451 0.425815 -0.167254 0.045487 -0.030132 0.090396 7 C 0.000241 -0.091042 0.167374 -0.025358 0.013226 -0.004320 8 C -0.001557 0.218865 -0.230424 0.043504 -0.005735 -0.012334 9 C 0.003652 -1.328610 0.650171 -0.139160 0.080071 -0.178038 10 H 0.000029 -0.005697 0.000835 -0.001565 0.000084 -0.000041 11 H 0.000000 -0.000096 -0.001434 0.000961 -0.000087 0.000042 12 H -0.000000 0.000083 0.000025 -0.000153 0.000233 -0.000085 13 H 0.000000 -0.000075 -0.002044 0.000959 -0.000754 0.000737 14 H 0.000005 0.016775 0.000653 -0.000166 0.000474 -0.008421 15 O -0.006172 0.205531 0.068386 0.003547 -0.002659 -0.006565 16 C -0.099331 0.769515 -0.148409 0.017199 -0.027191 -0.179462 17 O -0.004981 0.109380 -0.006138 -0.005967 0.003090 0.105400 18 C -0.003568 -0.322494 -0.186112 0.000162 -0.001931 0.057488 19 H 0.000235 -0.009983 0.000166 0.000022 0.000000 0.001618 20 H -0.000461 0.006332 -0.001978 0.000084 -0.000949 0.005571 21 H 0.000037 0.010902 0.000929 -0.000178 0.000134 -0.004488 22 C 0.453303 0.167388 0.289654 0.001106 0.005109 -0.031250 23 H -0.026234 0.005312 0.000401 0.000050 -0.000001 0.000002 24 H -0.027294 -0.006814 -0.003076 -0.000130 0.000014 0.000339 25 H 0.552022 0.005003 0.001177 0.000202 0.000012 0.000072 26 C 0.005003 13.023209 -2.141739 0.599678 -1.137061 -0.414620 27 C 0.001177 -2.141739 12.677683 -0.387444 0.867178 -1.525073 28 C 0.000202 0.599678 -0.387444 6.259327 -0.091265 0.546911 29 C 0.000012 -1.137061 0.867178 -0.091265 5.841626 -0.085602 30 C 0.000072 -0.414620 -1.525073 0.546911 -0.085602 8.646294 31 C -0.001411 -1.723936 -2.877663 -0.939888 0.498438 -1.801853 32 H 0.000005 -0.103793 0.029391 -0.011629 0.033305 -0.045847 33 H -0.000000 0.028077 -0.005826 0.025122 -0.082847 0.456303 34 H -0.000000 -0.000894 0.024570 -0.077739 0.445692 -0.073688 35 H -0.000000 0.007508 -0.037545 0.430946 -0.072961 0.026856 36 H 0.000000 -0.123691 0.461111 -0.072370 0.026621 -0.003054 37 H -0.000037 -0.265822 0.037766 -0.012894 0.002975 0.007038 31 32 33 34 35 36 1 C -0.502006 -0.004304 0.002873 -0.000782 0.004081 0.007099 2 C 0.176567 0.017917 0.001631 -0.000299 0.000578 0.035311 3 H -0.046864 -0.000084 -0.000001 0.000000 -0.000002 -0.000758 4 C 1.262455 0.005877 -0.001298 0.000383 0.000630 -0.011652 5 C -0.486728 -0.009485 -0.000394 0.000168 -0.000583 -0.000007 6 C -0.149065 -0.003235 0.001409 -0.000811 0.000191 0.000877 7 C -0.081242 0.000181 -0.000090 0.000147 -0.000319 -0.000997 8 C 0.126289 -0.000240 0.000073 -0.000068 0.000446 -0.008458 9 C 0.167736 0.004578 -0.000535 0.000276 -0.000434 -0.001546 10 H -0.001117 -0.000001 -0.000000 0.000000 0.000000 -0.000161 11 H -0.000223 -0.000000 -0.000000 0.000000 0.000001 0.000026 12 H -0.000031 0.000000 0.000000 -0.000000 0.000001 0.000001 13 H 0.000131 -0.000000 0.000000 0.000001 0.000000 -0.000001 14 H -0.003010 -0.000530 0.000013 0.000001 -0.000002 -0.000014 15 O -0.222231 0.000445 -0.000009 0.000002 -0.000003 -0.000224 16 C -0.196984 -0.012251 -0.000830 0.000007 -0.000069 0.001485 17 O -0.150880 0.005058 0.000117 0.000004 0.000031 0.000734 18 C 0.361063 -0.004613 0.000387 -0.000008 -0.000003 0.000338 19 H 0.002424 -0.000032 0.000000 -0.000000 -0.000000 0.000000 20 H -0.003385 0.001974 0.000003 -0.000000 0.000000 -0.000001 21 H -0.004104 0.000227 0.000001 0.000000 0.000000 0.000000 22 C -0.357212 0.003580 -0.000066 -0.000003 0.000008 -0.000368 23 H 0.000023 -0.000011 -0.000000 -0.000000 -0.000000 -0.000001 24 H 0.006723 0.000008 -0.000000 0.000000 0.000000 0.000000 25 H -0.001411 0.000005 -0.000000 -0.000000 -0.000000 0.000000 26 C -1.723936 -0.103793 0.028077 -0.000894 0.007508 -0.123691 27 C -2.877663 0.029391 -0.005826 0.024570 -0.037545 0.461111 28 C -0.939888 -0.011629 0.025122 -0.077739 0.430946 -0.072370 29 C 0.498438 0.033305 -0.082847 0.445692 -0.072961 0.026621 30 C -1.801853 -0.045847 0.456303 -0.073688 0.026856 -0.003054 31 C 12.631127 0.431847 -0.084019 0.023254 -0.018980 0.024141 32 H 0.431847 0.563998 -0.005680 -0.000401 0.000097 -0.000377 33 H -0.084019 -0.005680 0.573052 -0.005234 -0.000393 0.000090 34 H 0.023254 -0.000401 -0.005234 0.572204 -0.005043 -0.000389 35 H -0.018980 0.000097 -0.000393 -0.005043 0.571844 -0.005423 36 H 0.024141 -0.000377 0.000090 -0.000389 -0.005423 0.564854 37 H 0.016756 0.000150 0.000024 -0.000001 -0.000006 0.005035 37 1 C 0.571847 2 C 0.034227 3 H -0.013255 4 C -0.052699 5 C -0.001641 6 C 0.000160 7 C -0.000316 8 C -0.001937 9 C 0.017897 10 H -0.000436 11 H -0.000005 12 H 0.000000 13 H -0.000002 14 H -0.000177 15 O 0.005033 16 C -0.028889 17 O -0.039322 18 C -0.010787 19 H 0.000051 20 H 0.000015 21 H -0.000014 22 C 0.018129 23 H -0.000098 24 H -0.000083 25 H -0.000037 26 C -0.265822 27 C 0.037766 28 C -0.012894 29 C 0.002975 30 C 0.007038 31 C 0.016756 32 H 0.000150 33 H 0.000024 34 H -0.000001 35 H -0.000006 36 H 0.005035 37 H 0.596873 Mulliken charges: 1 1 C -0.043569 2 C -0.041256 3 H 0.099247 4 C 0.922110 5 C -0.348887 6 C -0.191783 7 C -0.124364 8 C -0.131295 9 C -0.641770 10 H 0.101193 11 H 0.099630 12 H 0.100057 13 H 0.099472 14 H 0.125883 15 O -0.276222 16 C 0.282748 17 O -0.350084 18 C -0.281721 19 H 0.142996 20 H 0.139562 21 H 0.146933 22 C -0.449445 23 H 0.142522 24 H 0.142896 25 H 0.137846 26 C 0.833769 27 C -0.616344 28 C -0.185071 29 C -0.127212 30 C -0.247034 31 C -0.076143 32 H 0.103876 33 H 0.098047 34 H 0.098650 35 H 0.098550 36 H 0.101769 37 H 0.114445 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070876 2 C 0.057991 4 C 0.922110 5 C -0.223004 6 C -0.092311 7 C -0.024307 8 C -0.031665 9 C -0.540577 15 O -0.276222 16 C 0.282748 17 O -0.350084 18 C 0.147770 22 C -0.026181 26 C 0.833769 27 C -0.514575 28 C -0.086521 29 C -0.028563 30 C -0.148987 31 C 0.027734 Electronic spatial extent (au): = 4744.6374 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3285 Y= -0.6697 Z= -0.7607 Tot= 1.0654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7464 YY= -117.1927 ZZ= -105.8113 XY= 1.8879 XZ= -1.9383 YZ= 7.6899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8370 YY= -8.6092 ZZ= 2.7721 XY= 1.8879 XZ= -1.9383 YZ= 7.6899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2295 YYY= 8.7766 ZZZ= -1.4663 XYY= 12.4814 XXY= -14.3949 XXZ= 6.1140 XZZ= -0.1698 YZZ= -4.8081 YYZ= 4.7133 XYZ= -4.3232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3135.4740 YYYY= -2553.0155 ZZZZ= -766.1368 XXXY= -12.3589 XXXZ= -24.1822 YYYX= 52.1007 YYYZ= 95.5116 ZZZX= 4.4694 ZZZY= 17.6570 XXYY= -891.3628 XXZZ= -662.3067 YYZZ= -527.6633 XXYZ= -2.9532 YYXZ= -7.1531 ZZXY= -8.0711 N-N= 1.437097196883D+03 E-N=-4.757924134260D+03 KE= 8.056680158140D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001149173 0.003013786 0.000369476 2 6 0.002134561 0.002250036 -0.000223808 3 1 -0.002981880 0.000065663 -0.000805256 4 6 -0.001002358 0.001689668 0.000606941 5 6 0.002061530 0.001622486 0.000815184 6 6 0.001245272 0.000045172 -0.000121380 7 6 0.000756437 -0.001142373 -0.000806956 8 6 -0.000912834 -0.001530123 -0.000365358 9 6 -0.001395804 -0.000643004 0.000233696 10 1 -0.002343302 0.000039987 0.000310332 11 1 -0.001261169 -0.001756465 -0.000679968 12 1 0.001003508 -0.001726915 -0.001047995 13 1 0.002151631 0.000202328 -0.000291560 14 1 0.000372692 0.001884746 0.000610618 15 8 0.000078584 0.000623010 -0.001052325 16 6 0.001114057 -0.006624452 0.000754076 17 8 -0.000335160 0.001439377 0.000705805 18 6 -0.000172990 0.000171749 0.000000711 19 1 0.000489546 0.001172810 -0.001877559 20 1 0.001771861 -0.001092957 0.000191961 21 1 -0.000246837 0.001211613 0.001856178 22 6 0.000601224 0.000126447 0.000189809 23 1 -0.000233481 0.001057792 -0.002008606 24 1 -0.000973215 0.001145394 0.001651302 25 1 -0.001606223 -0.001397467 -0.000283075 26 6 -0.001747810 0.000980412 -0.001158570 27 6 -0.001245056 -0.000966951 -0.000155869 28 6 -0.000077678 -0.001670457 0.000163019 29 6 0.000958929 -0.000941702 0.000749432 30 6 0.001154764 0.000676306 0.000259842 31 6 0.001271144 0.002086038 -0.000564071 32 1 -0.000422066 0.002168855 -0.000027923 33 1 0.001873928 0.001045806 0.000631880 34 1 0.001579134 -0.001259699 0.001011786 35 1 -0.000433750 -0.002159860 0.000317510 36 1 -0.001907132 -0.000837644 -0.000882252 37 1 -0.002469229 -0.000969409 0.000922976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006624452 RMS 0.001374738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004165667 RMS 0.001240098 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00325 0.00472 0.00544 0.00657 0.00677 Eigenvalues --- 0.01466 0.01514 0.01573 0.02100 0.02101 Eigenvalues --- 0.02121 0.02122 0.02128 0.02129 0.02139 Eigenvalues --- 0.02139 0.02141 0.02142 0.02146 0.02146 Eigenvalues --- 0.02148 0.02149 0.02153 0.02155 0.04279 Eigenvalues --- 0.04590 0.04941 0.05015 0.05288 0.05542 Eigenvalues --- 0.05642 0.05748 0.05776 0.07632 0.08464 Eigenvalues --- 0.09056 0.09287 0.14112 0.14914 0.15994 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17007 0.19504 0.20283 0.21999 0.21999 Eigenvalues --- 0.22000 0.22000 0.23476 0.23477 0.24258 Eigenvalues --- 0.24999 0.25000 0.29117 0.30153 0.30676 Eigenvalues --- 0.31527 0.33613 0.33839 0.34276 0.34314 Eigenvalues --- 0.34320 0.34325 0.34362 0.34469 0.35000 Eigenvalues --- 0.35059 0.35144 0.35174 0.35175 0.35178 Eigenvalues --- 0.35181 0.35184 0.35467 0.35486 0.37269 Eigenvalues --- 0.37581 0.40817 0.41796 0.41884 0.41914 Eigenvalues --- 0.41981 0.42008 0.45782 0.45832 0.45981 Eigenvalues --- 0.46063 0.46313 0.46324 0.46509 0.46513 RFO step: Lambda=-9.83958012D-04 EMin= 3.24833583D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03303147 RMS(Int)= 0.00034417 Iteration 2 RMS(Cart)= 0.00057878 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98641 -0.00159 0.00000 -0.00857 -0.00856 2.97785 R2 2.69637 0.00075 0.00000 0.00173 0.00173 2.69810 R3 2.86636 -0.00135 0.00000 -0.00438 -0.00438 2.86198 R4 2.07603 -0.00281 0.00000 -0.00828 -0.00828 2.06776 R5 2.07989 -0.00309 0.00000 -0.00916 -0.00916 2.07073 R6 2.85018 -0.00164 0.00000 -0.00519 -0.00519 2.84500 R7 2.68854 0.00117 0.00000 0.00231 0.00231 2.69086 R8 2.64526 -0.00364 0.00000 -0.00794 -0.00794 2.63732 R9 2.64430 -0.00417 0.00000 -0.00910 -0.00910 2.63520 R10 2.63442 -0.00358 0.00000 -0.00764 -0.00764 2.62678 R11 2.04923 -0.00189 0.00000 -0.00531 -0.00531 2.04392 R12 2.63967 -0.00410 0.00000 -0.00886 -0.00886 2.63082 R13 2.05391 -0.00218 0.00000 -0.00617 -0.00617 2.04774 R14 2.63666 -0.00401 0.00000 -0.00864 -0.00865 2.62801 R15 2.05378 -0.00225 0.00000 -0.00639 -0.00639 2.04739 R16 2.63742 -0.00380 0.00000 -0.00821 -0.00821 2.62921 R17 2.05386 -0.00226 0.00000 -0.00642 -0.00642 2.04744 R18 2.05675 -0.00236 0.00000 -0.00673 -0.00673 2.05003 R19 2.68440 0.00044 0.00000 0.00182 0.00182 2.68622 R20 2.71198 0.00054 0.00000 0.00269 0.00268 2.71466 R21 2.87660 -0.00235 0.00000 -0.00776 -0.00776 2.86884 R22 2.89761 -0.00244 0.00000 -0.00835 -0.00835 2.88925 R23 2.06794 -0.00224 0.00000 -0.00651 -0.00651 2.06143 R24 2.06545 -0.00208 0.00000 -0.00601 -0.00601 2.05944 R25 2.06723 -0.00221 0.00000 -0.00643 -0.00643 2.06081 R26 2.06867 -0.00224 0.00000 -0.00653 -0.00653 2.06214 R27 2.06803 -0.00220 0.00000 -0.00639 -0.00639 2.06164 R28 2.06786 -0.00214 0.00000 -0.00623 -0.00623 2.06163 R29 2.64724 -0.00388 0.00000 -0.00850 -0.00850 2.63873 R30 2.64221 -0.00382 0.00000 -0.00829 -0.00829 2.63392 R31 2.63432 -0.00375 0.00000 -0.00803 -0.00803 2.62629 R32 2.05579 -0.00225 0.00000 -0.00639 -0.00639 2.04941 R33 2.63893 -0.00388 0.00000 -0.00838 -0.00838 2.63055 R34 2.05393 -0.00223 0.00000 -0.00631 -0.00631 2.04762 R35 2.63674 -0.00413 0.00000 -0.00889 -0.00890 2.62784 R36 2.05382 -0.00226 0.00000 -0.00641 -0.00641 2.04742 R37 2.63815 -0.00359 0.00000 -0.00775 -0.00774 2.63040 R38 2.05441 -0.00223 0.00000 -0.00634 -0.00634 2.04807 R39 2.04893 -0.00208 0.00000 -0.00584 -0.00584 2.04309 A1 1.79887 -0.00021 0.00000 -0.00235 -0.00236 1.79651 A2 2.04116 0.00052 0.00000 0.00526 0.00525 2.04641 A3 1.88540 -0.00000 0.00000 -0.00029 -0.00029 1.88511 A4 1.94139 0.00012 0.00000 0.00344 0.00344 1.94483 A5 1.90279 -0.00012 0.00000 -0.00397 -0.00397 1.89882 A6 1.88944 -0.00033 0.00000 -0.00266 -0.00266 1.88678 A7 1.86899 0.00013 0.00000 -0.00140 -0.00139 1.86760 A8 2.06098 0.00017 0.00000 0.00443 0.00442 2.06539 A9 1.79110 -0.00002 0.00000 -0.00049 -0.00052 1.79059 A10 1.89010 -0.00040 0.00000 -0.00478 -0.00478 1.88532 A11 1.91519 -0.00022 0.00000 -0.00328 -0.00328 1.91191 A12 1.93268 0.00033 0.00000 0.00515 0.00513 1.93781 A13 2.11919 0.00138 0.00000 0.00552 0.00551 2.12470 A14 2.08621 -0.00101 0.00000 -0.00398 -0.00400 2.08222 A15 2.07775 -0.00037 0.00000 -0.00147 -0.00148 2.07627 A16 2.09979 0.00025 0.00000 0.00119 0.00119 2.10098 A17 2.08039 0.00058 0.00000 0.00377 0.00376 2.08416 A18 2.10292 -0.00082 0.00000 -0.00491 -0.00491 2.09801 A19 2.10053 -0.00009 0.00000 -0.00038 -0.00038 2.10016 A20 2.08815 0.00018 0.00000 0.00100 0.00100 2.08916 A21 2.09450 -0.00008 0.00000 -0.00063 -0.00063 2.09387 A22 2.08833 -0.00012 0.00000 -0.00063 -0.00063 2.08769 A23 2.09755 0.00002 0.00000 0.00007 0.00007 2.09762 A24 2.09728 0.00010 0.00000 0.00056 0.00056 2.09784 A25 2.09328 0.00020 0.00000 0.00073 0.00073 2.09401 A26 2.09839 -0.00016 0.00000 -0.00076 -0.00076 2.09763 A27 2.09145 -0.00003 0.00000 0.00005 0.00004 2.09149 A28 2.10658 0.00015 0.00000 0.00053 0.00054 2.10712 A29 2.08732 0.00002 0.00000 0.00031 0.00030 2.08762 A30 2.08926 -0.00016 0.00000 -0.00083 -0.00083 2.08843 A31 1.86926 0.00071 0.00000 0.00402 0.00401 1.87328 A32 1.84030 -0.00151 0.00000 -0.01207 -0.01206 1.82824 A33 1.89288 0.00082 0.00000 0.00408 0.00408 1.89696 A34 1.94444 0.00045 0.00000 0.00228 0.00227 1.94671 A35 1.90878 0.00065 0.00000 0.00288 0.00289 1.91167 A36 1.91272 0.00065 0.00000 0.00382 0.00382 1.91653 A37 1.96061 -0.00107 0.00000 -0.00158 -0.00159 1.95902 A38 1.92246 0.00100 0.00000 0.00651 0.00649 1.92896 A39 1.92463 -0.00032 0.00000 -0.00242 -0.00242 1.92222 A40 1.91744 0.00039 0.00000 0.00358 0.00358 1.92102 A41 1.92159 -0.00019 0.00000 -0.00191 -0.00192 1.91967 A42 1.89778 0.00012 0.00000 0.00213 0.00213 1.89991 A43 1.89793 0.00001 0.00000 -0.00216 -0.00217 1.89576 A44 1.90407 -0.00001 0.00000 0.00080 0.00080 1.90488 A45 1.92674 -0.00038 0.00000 -0.00292 -0.00292 1.92382 A46 1.91889 -0.00033 0.00000 -0.00252 -0.00253 1.91636 A47 1.93873 0.00001 0.00000 0.00111 0.00111 1.93984 A48 1.90015 0.00013 0.00000 -0.00123 -0.00124 1.89891 A49 1.89411 0.00030 0.00000 0.00285 0.00285 1.89696 A50 1.88421 0.00029 0.00000 0.00286 0.00286 1.88707 A51 2.08427 -0.00057 0.00000 -0.00228 -0.00229 2.08198 A52 2.12558 0.00092 0.00000 0.00367 0.00367 2.12925 A53 2.07333 -0.00035 0.00000 -0.00142 -0.00141 2.07192 A54 2.10821 0.00012 0.00000 0.00051 0.00051 2.10872 A55 2.08800 0.00013 0.00000 0.00095 0.00094 2.08895 A56 2.08696 -0.00025 0.00000 -0.00145 -0.00145 2.08551 A57 2.09520 0.00013 0.00000 0.00055 0.00055 2.09575 A58 2.09061 0.00002 0.00000 0.00028 0.00028 2.09089 A59 2.09735 -0.00016 0.00000 -0.00082 -0.00082 2.09652 A60 2.08612 -0.00013 0.00000 -0.00066 -0.00066 2.08547 A61 2.09792 0.00009 0.00000 0.00047 0.00047 2.09839 A62 2.09910 0.00004 0.00000 0.00018 0.00018 2.09928 A63 2.09986 -0.00001 0.00000 -0.00011 -0.00011 2.09975 A64 2.09508 -0.00009 0.00000 -0.00051 -0.00051 2.09457 A65 2.08822 0.00010 0.00000 0.00063 0.00063 2.08886 A66 2.10349 0.00024 0.00000 0.00111 0.00110 2.10459 A67 2.07932 0.00044 0.00000 0.00301 0.00299 2.08231 A68 2.10004 -0.00067 0.00000 -0.00385 -0.00387 2.09616 D1 1.64568 -0.00011 0.00000 -0.00167 -0.00167 1.64401 D2 -2.50074 -0.00041 0.00000 -0.00609 -0.00609 -2.50683 D3 -0.37048 0.00009 0.00000 0.00278 0.00277 -0.36771 D4 -2.50207 0.00020 0.00000 0.00408 0.00408 -2.49799 D5 -0.36530 -0.00010 0.00000 -0.00034 -0.00034 -0.36564 D6 1.76495 0.00040 0.00000 0.00853 0.00852 1.77347 D7 -0.36673 0.00012 0.00000 0.00404 0.00404 -0.36269 D8 1.77004 -0.00017 0.00000 -0.00038 -0.00038 1.76965 D9 -2.38289 0.00033 0.00000 0.00848 0.00848 -2.37442 D10 0.03104 -0.00000 0.00000 -0.00778 -0.00781 0.02323 D11 -2.16999 -0.00057 0.00000 -0.01462 -0.01462 -2.18462 D12 2.03092 -0.00015 0.00000 -0.01090 -0.01090 2.02002 D13 1.49646 0.00027 0.00000 0.04223 0.04222 1.53868 D14 -1.64904 0.00018 0.00000 0.03664 0.03664 -1.61241 D15 -2.72701 0.00046 0.00000 0.04554 0.04555 -2.68146 D16 0.41067 0.00037 0.00000 0.03995 0.03996 0.45063 D17 -0.63679 0.00017 0.00000 0.04103 0.04103 -0.59575 D18 2.50090 0.00008 0.00000 0.03545 0.03545 2.53634 D19 1.46886 0.00015 0.00000 0.00106 0.00107 1.46994 D20 -1.66397 0.00001 0.00000 -0.00772 -0.00772 -1.67168 D21 -2.68828 0.00012 0.00000 -0.00161 -0.00161 -2.68988 D22 0.46208 -0.00002 0.00000 -0.01039 -0.01039 0.45168 D23 -0.58766 -0.00020 0.00000 -0.00556 -0.00556 -0.59322 D24 2.56269 -0.00034 0.00000 -0.01434 -0.01435 2.54834 D25 0.58422 0.00037 0.00000 0.00643 0.00645 0.59067 D26 -1.39828 0.00032 0.00000 0.00958 0.00959 -1.38869 D27 2.79931 0.00075 0.00000 0.01438 0.01439 2.81370 D28 -3.12654 -0.00010 0.00000 -0.00600 -0.00602 -3.13256 D29 0.02862 -0.00017 0.00000 -0.00963 -0.00965 0.01896 D30 0.00634 0.00004 0.00000 0.00273 0.00273 0.00906 D31 -3.12170 -0.00004 0.00000 -0.00090 -0.00090 -3.12260 D32 3.11763 0.00011 0.00000 0.00596 0.00593 3.12357 D33 -0.03152 0.00014 0.00000 0.00744 0.00742 -0.02410 D34 -0.01541 -0.00003 0.00000 -0.00265 -0.00265 -0.01805 D35 3.11863 -0.00001 0.00000 -0.00117 -0.00116 3.11747 D36 0.00536 -0.00000 0.00000 -0.00049 -0.00049 0.00487 D37 -3.13638 -0.00003 0.00000 -0.00148 -0.00147 -3.13785 D38 3.13322 0.00009 0.00000 0.00325 0.00324 3.13646 D39 -0.00852 0.00006 0.00000 0.00226 0.00225 -0.00627 D40 -0.00812 -0.00004 0.00000 -0.00187 -0.00187 -0.00998 D41 3.14110 -0.00002 0.00000 -0.00083 -0.00082 3.14028 D42 3.13362 -0.00001 0.00000 -0.00087 -0.00088 3.13275 D43 -0.00034 0.00001 0.00000 0.00017 0.00016 -0.00018 D44 -0.00089 0.00004 0.00000 0.00195 0.00195 0.00106 D45 -3.12955 0.00000 0.00000 0.00035 0.00035 -3.12920 D46 3.13308 0.00002 0.00000 0.00090 0.00091 3.13399 D47 0.00442 -0.00002 0.00000 -0.00069 -0.00069 0.00373 D48 0.01275 0.00000 0.00000 0.00034 0.00033 0.01309 D49 -3.12127 -0.00003 0.00000 -0.00115 -0.00116 -3.12243 D50 3.14146 0.00004 0.00000 0.00192 0.00192 -3.13980 D51 0.00744 0.00001 0.00000 0.00043 0.00043 0.00787 D52 -0.58217 0.00021 0.00000 -0.00737 -0.00736 -0.58953 D53 -2.62515 -0.00016 0.00000 -0.00644 -0.00643 -2.63158 D54 1.49148 0.00032 0.00000 -0.00882 -0.00881 1.48267 D55 0.32419 -0.00010 0.00000 0.00930 0.00929 0.33349 D56 2.35636 0.00038 0.00000 0.00905 0.00904 2.36540 D57 -1.77049 -0.00011 0.00000 0.01149 0.01149 -1.75900 D58 -1.14876 -0.00062 0.00000 -0.00234 -0.00233 -1.15109 D59 0.94274 -0.00042 0.00000 0.00105 0.00105 0.94379 D60 3.04011 -0.00030 0.00000 0.00310 0.00310 3.04321 D61 3.13590 0.00038 0.00000 0.00824 0.00824 -3.13905 D62 -1.05579 0.00058 0.00000 0.01162 0.01162 -1.04417 D63 1.04159 0.00070 0.00000 0.01367 0.01367 1.05525 D64 1.00812 -0.00018 0.00000 0.00241 0.00242 1.01054 D65 3.09962 0.00002 0.00000 0.00580 0.00580 3.10542 D66 -1.08619 0.00014 0.00000 0.00785 0.00785 -1.07835 D67 1.09953 0.00074 0.00000 0.00608 0.00608 1.10561 D68 -3.08697 0.00045 0.00000 0.00108 0.00109 -3.08588 D69 -1.00250 0.00060 0.00000 0.00371 0.00372 -0.99878 D70 3.12937 -0.00045 0.00000 -0.00502 -0.00503 3.12434 D71 -1.05713 -0.00074 0.00000 -0.01002 -0.01002 -1.06715 D72 1.02734 -0.00059 0.00000 -0.00739 -0.00739 1.01995 D73 -1.02828 0.00011 0.00000 0.00027 0.00027 -1.02801 D74 1.06841 -0.00018 0.00000 -0.00473 -0.00472 1.06368 D75 -3.13030 -0.00002 0.00000 -0.00210 -0.00210 -3.13240 D76 -3.12617 -0.00010 0.00000 -0.00545 -0.00543 -3.13161 D77 0.01211 0.00005 0.00000 0.00110 0.00111 0.01322 D78 0.01921 -0.00002 0.00000 -0.00004 -0.00004 0.01917 D79 -3.12569 0.00013 0.00000 0.00650 0.00651 -3.11919 D80 3.13032 0.00006 0.00000 0.00372 0.00373 3.13405 D81 -0.03930 0.00031 0.00000 0.01498 0.01500 -0.02430 D82 -0.01516 -0.00002 0.00000 -0.00183 -0.00183 -0.01699 D83 3.09841 0.00022 0.00000 0.00942 0.00944 3.10785 D84 -0.01030 0.00005 0.00000 0.00213 0.00213 -0.00816 D85 3.13948 0.00004 0.00000 0.00160 0.00160 3.14108 D86 3.13460 -0.00010 0.00000 -0.00441 -0.00440 3.13020 D87 0.00120 -0.00011 0.00000 -0.00495 -0.00494 -0.00374 D88 -0.00291 -0.00005 0.00000 -0.00237 -0.00237 -0.00528 D89 -3.13490 -0.00004 0.00000 -0.00173 -0.00173 -3.13663 D90 3.13046 -0.00004 0.00000 -0.00183 -0.00183 3.12863 D91 -0.00153 -0.00003 0.00000 -0.00119 -0.00119 -0.00272 D92 0.00690 0.00001 0.00000 0.00051 0.00051 0.00742 D93 -3.12784 -0.00004 0.00000 -0.00166 -0.00165 -3.12949 D94 3.13889 -0.00000 0.00000 -0.00012 -0.00012 3.13876 D95 0.00415 -0.00005 0.00000 -0.00229 -0.00229 0.00186 D96 0.00225 0.00003 0.00000 0.00161 0.00161 0.00387 D97 -3.11098 -0.00023 0.00000 -0.00989 -0.00986 -3.12084 D98 3.13702 0.00008 0.00000 0.00377 0.00376 3.14079 D99 0.02379 -0.00018 0.00000 -0.00773 -0.00771 0.01608 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.179272 0.001800 NO RMS Displacement 0.032971 0.001200 NO Predicted change in Energy=-4.998213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016647 0.007990 0.002339 2 6 0 -0.019585 0.004717 1.578141 3 1 0 1.027680 0.007910 1.900579 4 6 0 -0.730651 1.122222 2.293767 5 6 0 -2.104792 1.082754 2.534397 6 6 0 -2.734396 2.135366 3.188453 7 6 0 -2.001426 3.243100 3.605363 8 6 0 -0.630723 3.286722 3.374551 9 6 0 -0.000361 2.227521 2.729184 10 1 0 1.071926 2.258932 2.567730 11 1 0 -0.049445 4.139124 3.705330 12 1 0 -2.494769 4.062766 4.113873 13 1 0 -3.801346 2.091701 3.372681 14 1 0 -2.675347 0.220968 2.215576 15 8 0 -0.608615 -1.254870 1.884881 16 6 0 -0.201158 -2.169766 0.876133 17 8 0 -0.112731 -1.379537 -0.320261 18 6 0 -1.281496 -3.223293 0.709816 19 1 0 -1.358841 -3.827901 1.614494 20 1 0 -2.243137 -2.746299 0.521658 21 1 0 -1.037523 -3.878548 -0.127072 22 6 0 1.162496 -2.784188 1.193231 23 1 0 1.107240 -3.372020 2.110944 24 1 0 1.472864 -3.436748 0.375880 25 1 0 1.922727 -2.011750 1.318124 26 6 0 -1.095359 0.813409 -0.691468 27 6 0 -0.869497 2.163700 -0.966266 28 6 0 -1.841850 2.935572 -1.590934 29 6 0 -3.055913 2.363401 -1.960264 30 6 0 -3.283214 1.015493 -1.704863 31 6 0 -2.308483 0.245459 -1.076795 32 1 0 -2.481055 -0.806605 -0.897118 33 1 0 -4.220995 0.558683 -1.998968 34 1 0 -3.813886 2.961740 -2.451514 35 1 0 -1.649186 3.981983 -1.795867 36 1 0 0.077029 2.616600 -0.692203 37 1 0 0.955523 0.381469 -0.333361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575808 0.000000 3 H 2.166549 1.095783 0.000000 4 C 2.646121 1.505507 2.118495 0.000000 5 C 3.453518 2.534694 3.371854 1.395608 0.000000 6 C 4.697149 3.808276 4.509757 2.417006 1.390030 7 C 5.233266 4.304004 4.748498 2.798799 2.413452 8 C 4.743309 3.791059 3.958978 2.421392 2.781405 9 C 3.516001 2.503222 2.582659 1.394488 2.403552 10 H 3.582312 2.692985 2.348223 2.148593 3.387631 11 H 5.547926 4.649639 4.635111 3.399742 3.864832 12 H 6.283868 5.387414 5.809318 3.882228 3.395187 13 H 5.479507 4.677348 5.461572 3.396043 2.144525 14 H 3.465900 2.739737 3.722503 2.144811 1.081599 15 O 2.342905 1.423940 2.066960 2.415088 2.850422 16 C 2.353758 2.292196 2.702185 3.623153 4.117347 17 O 1.427773 2.351333 2.856165 3.670663 4.263832 18 C 3.541406 3.573018 4.146189 4.657879 4.748574 19 H 4.372023 4.060035 4.526673 5.035847 5.051455 20 H 3.579533 3.691671 4.492809 4.515910 4.328038 21 H 4.020462 4.361616 4.845718 5.564381 5.730357 22 C 3.256511 3.053435 2.883457 4.478306 5.237092 23 H 4.139300 3.599440 3.387404 4.858959 5.508309 24 H 3.771524 3.939101 3.793226 5.414608 6.155056 25 H 3.093834 2.811819 2.284598 4.220673 5.222661 26 C 1.514492 2.638635 3.445987 3.023244 3.390827 27 C 2.512495 3.443481 4.057771 3.425167 3.866399 28 C 3.800082 4.685466 5.384800 4.428758 4.529948 29 C 4.317049 5.225226 6.093454 5.004413 4.769347 30 C 3.821003 4.738255 5.709487 4.745104 4.400515 31 C 2.544294 3.513644 4.477853 3.823474 3.712582 32 H 2.746979 3.583851 4.560895 4.118985 3.935296 33 H 4.688820 5.545668 6.561891 5.561263 5.030345 34 H 5.400468 6.275255 7.148887 5.950450 5.595615 35 H 4.657398 5.464264 6.051660 5.074155 5.231090 36 H 2.701113 3.462042 3.798884 3.435336 4.186165 37 H 1.094210 2.178674 2.266107 3.208380 4.252219 6 7 8 9 10 6 C 0.000000 7 C 1.392169 0.000000 8 C 2.405347 1.390685 0.000000 9 C 2.773873 2.409015 1.391317 0.000000 10 H 3.858582 3.389803 2.146235 1.084829 0.000000 11 H 3.389862 2.150135 1.083461 2.146974 2.467130 12 H 2.151440 1.083430 2.150235 3.392280 4.285521 13 H 1.083618 2.149319 3.388352 3.857463 4.942134 14 H 2.148231 3.393959 3.862973 3.383134 4.280113 15 O 4.208557 5.013155 4.779714 3.634538 3.954403 16 C 5.504388 6.323669 6.016634 4.776007 4.908728 17 O 5.615937 6.351887 5.974439 4.724681 4.793992 18 C 6.080279 7.121568 7.064320 5.952354 6.248618 19 H 6.319023 7.373977 7.365176 6.305246 6.623203 20 H 5.584245 6.740962 6.865583 5.885754 6.342586 21 H 7.073842 8.098028 7.985483 6.820408 7.027118 22 C 6.585491 7.221980 6.695501 5.369228 5.227859 23 H 6.800771 7.460356 6.996861 5.741415 5.649559 24 H 7.527288 8.192718 7.656510 6.308119 6.116022 25 H 6.510415 6.945783 6.230795 4.864234 4.530353 26 C 4.414499 5.018677 4.781806 3.859999 4.172413 27 C 4.554156 4.831787 4.490087 3.796817 4.033276 28 C 4.927424 5.207834 5.123102 4.749298 5.122735 29 C 5.163783 5.732540 5.932479 5.598730 6.128026 30 C 5.049738 5.899467 6.163978 5.648620 6.226430 31 C 4.684601 5.568010 5.646117 4.872522 5.363189 32 H 5.040959 6.074743 6.198888 5.339459 5.833212 33 H 5.621854 6.598569 7.014767 6.553945 7.194483 34 H 5.801501 6.328502 6.646892 6.474695 7.039738 35 H 5.425046 5.462903 5.315438 5.125705 5.423499 36 H 4.816138 4.814723 4.181921 3.444308 3.427085 37 H 5.393963 5.696142 4.970441 3.701459 3.457564 11 12 13 14 15 11 H 0.000000 12 H 2.480392 0.000000 13 H 4.287115 2.478226 0.000000 14 H 4.946379 4.289003 2.471114 0.000000 15 O 5.720304 6.066567 4.858664 2.561023 0.000000 16 C 6.915885 7.388374 6.111809 3.692063 1.421488 17 O 6.831179 7.413117 6.268429 3.944501 2.263646 18 C 8.043397 8.133037 6.456753 4.009123 2.389191 19 H 8.340239 8.354630 6.640688 4.299747 2.693777 20 H 7.896651 7.702642 5.827743 3.443957 2.598923 21 H 8.941289 9.119958 7.451903 4.997649 3.334007 22 C 7.464026 8.293763 7.291366 4.980481 2.440087 23 H 7.765131 8.500719 7.452411 5.218091 2.734517 24 H 8.414065 9.271322 8.207427 5.828467 3.371977 25 H 6.886325 8.014376 7.336520 5.189676 2.702179 26 C 5.611252 5.967241 5.047148 3.361288 3.339502 27 C 5.137956 5.661781 5.237116 4.142393 4.459116 28 C 5.719411 5.851639 5.402704 4.749032 5.582290 29 C 6.655148 6.332287 5.391641 4.708767 5.819475 30 C 7.034523 6.615527 5.216142 4.046062 5.019391 31 C 6.567541 6.445895 5.043321 3.312838 3.729888 32 H 7.180215 6.987202 5.326775 3.283675 3.383267 33 H 7.922146 7.254328 5.601863 4.501718 5.605582 34 H 7.311906 6.786503 5.888835 5.530807 6.845282 35 H 5.731234 5.970474 5.909218 5.593739 6.485008 36 H 4.655359 5.639495 5.642747 4.665813 4.701038 37 H 5.607224 6.725649 6.267970 4.439151 3.169342 16 17 18 19 20 16 C 0.000000 17 O 1.436537 0.000000 18 C 1.518127 2.413815 0.000000 19 H 2.152863 3.360141 1.090859 0.000000 20 H 2.151214 2.667489 1.089808 1.773733 0.000000 21 H 2.150782 2.671632 1.090533 1.771683 1.776610 22 C 1.528927 2.426913 2.529743 2.761148 3.471424 23 H 2.163811 3.371806 2.773326 2.556530 3.760636 24 H 2.158204 2.689022 2.782728 3.115400 3.782411 25 H 2.175135 2.688324 3.479212 3.762304 4.304456 26 C 3.486588 2.431536 4.277056 5.189281 3.931996 27 C 4.756052 3.680291 5.656738 6.542098 5.311204 28 C 5.902776 4.819194 6.598414 7.500175 6.075174 29 C 6.061714 5.036022 6.441198 7.347868 5.738430 30 C 5.128984 4.207762 5.273031 6.178981 4.493355 31 C 3.753406 2.834481 4.034715 4.973642 3.392630 32 H 3.193831 2.503992 3.140312 4.086048 2.414942 33 H 5.645328 4.842787 5.502863 6.363265 4.603084 34 H 7.103336 6.089949 7.393351 8.286065 6.624856 35 H 6.861515 5.769230 7.637385 8.526966 7.140972 36 H 5.044439 4.017893 6.157564 6.993866 5.968025 37 H 3.051161 2.059728 4.368842 5.183552 4.554713 21 22 23 24 25 21 H 0.000000 22 C 2.789428 0.000000 23 H 3.140907 1.091236 0.000000 24 H 2.598113 1.090975 1.774350 0.000000 25 H 3.786371 1.090967 1.773110 1.766584 0.000000 26 C 4.726134 4.646795 5.497524 5.079255 4.596610 27 C 6.102560 5.768363 6.634825 6.217155 5.518091 28 C 7.015844 7.035149 7.885857 7.447291 6.863720 29 C 6.811492 7.364590 8.173227 7.720694 7.394365 30 C 5.611077 6.526934 7.286065 6.839022 6.738284 31 C 4.418682 5.136095 5.908891 5.474257 5.360389 32 H 3.480458 4.642829 5.339069 4.916467 5.074738 33 H 5.772998 7.095555 7.793067 7.350061 7.440131 34 H 7.739558 8.429961 9.227677 8.768382 8.476703 35 H 8.058968 7.913365 8.771683 8.336741 7.640703 36 H 6.614269 5.822510 6.691976 6.303347 5.373048 37 H 4.707710 3.520612 4.481777 3.917836 3.064373 26 27 28 29 30 26 C 0.000000 27 C 1.396357 0.000000 28 C 2.422780 1.389773 0.000000 29 C 2.802872 2.410048 1.392025 0.000000 30 C 2.419611 2.773073 2.403583 1.390594 0.000000 31 C 1.393813 2.400530 2.778271 2.413472 1.391949 32 H 2.141703 3.380031 3.859255 3.392592 2.148477 33 H 3.397653 3.856824 3.387687 2.148470 1.083793 34 H 3.886319 3.392972 2.151792 1.083447 2.151041 35 H 3.400924 2.145300 1.083556 2.150747 3.387977 36 H 2.150812 1.084500 2.142792 3.389309 3.857493 37 H 2.126247 2.628233 3.991269 4.760933 4.499988 31 32 33 34 35 31 C 0.000000 32 H 1.081159 0.000000 33 H 2.146209 2.470926 0.000000 34 H 3.396214 4.288707 2.478955 0.000000 35 H 3.861780 4.942705 4.286541 2.481268 0.000000 36 H 3.385393 4.278331 4.941221 4.284100 2.462146 37 H 3.350362 3.679594 5.440771 5.821652 4.678369 36 37 36 H 0.000000 37 H 2.428236 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.924265 0.432303 -1.034502 2 6 0 -0.737671 -1.060602 -0.565899 3 1 0 -1.041215 -1.699507 -1.402800 4 6 0 0.628915 -1.502407 -0.114454 5 6 0 1.073636 -1.293585 1.191816 6 6 0 2.345230 -1.703544 1.575435 7 6 0 3.190993 -2.321805 0.658607 8 6 0 2.752470 -2.538801 -0.643167 9 6 0 1.475496 -2.137380 -1.022587 10 1 0 1.132191 -2.325274 -2.034363 11 1 0 3.398791 -3.029493 -1.361066 12 1 0 4.182096 -2.639301 0.959824 13 1 0 2.678027 -1.539052 2.593481 14 1 0 0.416425 -0.817728 1.907001 15 8 0 -1.686432 -1.175545 0.489680 16 6 0 -2.798313 -0.357384 0.150620 17 8 0 -2.230659 0.755903 -0.557898 18 6 0 -3.448824 0.134365 1.431140 19 1 0 -3.881225 -0.704201 1.978690 20 1 0 -2.707722 0.623155 2.063225 21 1 0 -4.243091 0.844027 1.197086 22 6 0 -3.785168 -1.097607 -0.752600 23 1 0 -4.207578 -1.955404 -0.226720 24 1 0 -4.596454 -0.427568 -1.040853 25 1 0 -3.297364 -1.450809 -1.662273 26 6 0 0.102445 1.440715 -0.562636 27 6 0 1.259663 1.641786 -1.317772 28 6 0 2.228183 2.550501 -0.908292 29 6 0 2.048229 3.281694 0.262480 30 6 0 0.891395 3.099490 1.012338 31 6 0 -0.075781 2.186812 0.601103 32 1 0 -0.982659 2.061704 1.176276 33 1 0 0.737431 3.672513 1.919281 34 1 0 2.799557 3.994110 0.581585 35 1 0 3.120122 2.693107 -1.506792 36 1 0 1.404683 1.084944 -2.237030 37 1 0 -0.935090 0.444603 -2.128589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4652046 0.3625493 0.2498897 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1437.5107274237 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.08D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.97D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.004567 -0.000768 0.002240 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20593200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 6.23D-15 for 2607 1010. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 425. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1968 920. Error on total polarization charges = 0.01610 SCF Done: E(RB3LYP) = -809.333070478 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000359220 0.000563971 0.000828457 2 6 0.000685086 0.000070944 -0.000683462 3 1 -0.000116724 -0.000037111 -0.000020134 4 6 -0.000378390 -0.000850824 -0.000142868 5 6 0.000398861 -0.000076119 -0.000268961 6 6 -0.000417941 -0.000033975 0.000007171 7 6 -0.000081848 0.000233250 0.000220436 8 6 0.000166658 0.000248588 0.000010664 9 6 0.000338742 0.000093301 -0.000035696 10 1 0.000060782 0.000063424 0.000002273 11 1 0.000059243 0.000082410 0.000031261 12 1 -0.000033676 0.000070333 0.000052101 13 1 -0.000071910 -0.000042386 0.000027288 14 1 -0.000254567 -0.000059933 -0.000019863 15 8 -0.000930541 0.000154257 0.001277737 16 6 0.000663352 -0.000543784 0.000238909 17 8 -0.000568804 -0.000122281 -0.001578760 18 6 0.000037848 0.000704675 -0.000030669 19 1 0.000074647 -0.000026760 0.000010206 20 1 0.000024394 -0.000126930 -0.000092676 21 1 0.000046017 -0.000056896 0.000027335 22 6 0.000040837 0.000447989 -0.000064014 23 1 -0.000063068 -0.000051317 -0.000044233 24 1 -0.000037891 -0.000061038 0.000022963 25 1 -0.000043486 -0.000139617 -0.000015657 26 6 0.000313488 -0.000813150 -0.000216878 27 6 0.000328363 -0.000128940 0.000117546 28 6 -0.000100381 0.000380569 0.000008452 29 6 -0.000068587 0.000283045 -0.000172879 30 6 -0.000283334 -0.000388070 0.000024146 31 6 0.000143881 0.000102319 0.000413298 32 1 -0.000249679 -0.000242480 -0.000015381 33 1 -0.000041703 -0.000066603 -0.000048625 34 1 -0.000045596 0.000051702 -0.000056446 35 1 0.000008342 0.000107963 -0.000006099 36 1 0.000136721 0.000038487 0.000011385 37 1 -0.000098358 0.000170986 0.000181671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578760 RMS 0.000337376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744583 RMS 0.000178576 Search for a local minimum. Step number 2 out of a maximum of 216 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= -4.85D-04 DEPred=-5.00D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7670D-01 Trust test= 9.70D-01 RLast= 1.26D-01 DXMaxT set to 3.77D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00471 0.00523 0.00656 0.00679 Eigenvalues --- 0.01470 0.01520 0.01566 0.02099 0.02100 Eigenvalues --- 0.02121 0.02122 0.02126 0.02129 0.02139 Eigenvalues --- 0.02139 0.02141 0.02142 0.02146 0.02147 Eigenvalues --- 0.02149 0.02150 0.02153 0.02155 0.04222 Eigenvalues --- 0.04578 0.04927 0.04980 0.05338 0.05542 Eigenvalues --- 0.05657 0.05753 0.05763 0.07641 0.08499 Eigenvalues --- 0.09073 0.09519 0.14132 0.14841 0.15846 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.17034 0.19978 0.20340 0.21998 0.22000 Eigenvalues --- 0.22000 0.22004 0.23437 0.23483 0.23932 Eigenvalues --- 0.24894 0.25002 0.28956 0.29877 0.30570 Eigenvalues --- 0.31486 0.33483 0.33787 0.34202 0.34287 Eigenvalues --- 0.34316 0.34330 0.34364 0.34453 0.34998 Eigenvalues --- 0.35073 0.35146 0.35174 0.35176 0.35180 Eigenvalues --- 0.35183 0.35218 0.35472 0.35642 0.37452 Eigenvalues --- 0.37596 0.40791 0.41660 0.41860 0.41897 Eigenvalues --- 0.41957 0.41981 0.45782 0.45813 0.46028 Eigenvalues --- 0.46289 0.46313 0.46325 0.46511 0.49860 RFO step: Lambda=-4.89132720D-05 EMin= 3.24831016D-03 Quartic linear search produced a step of -0.01601. Iteration 1 RMS(Cart)= 0.01439079 RMS(Int)= 0.00007404 Iteration 2 RMS(Cart)= 0.00012351 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97785 -0.00043 0.00014 -0.00189 -0.00175 2.97610 R2 2.69810 0.00016 -0.00003 0.00047 0.00044 2.69854 R3 2.86198 -0.00049 0.00007 -0.00185 -0.00178 2.86020 R4 2.06776 -0.00009 0.00013 -0.00075 -0.00061 2.06714 R5 2.07073 -0.00012 0.00015 -0.00090 -0.00075 2.06998 R6 2.84500 -0.00015 0.00008 -0.00079 -0.00071 2.84429 R7 2.69086 0.00013 -0.00004 0.00046 0.00042 2.69128 R8 2.63732 0.00010 0.00013 -0.00027 -0.00014 2.63718 R9 2.63520 0.00055 0.00015 0.00064 0.00078 2.63598 R10 2.62678 0.00042 0.00012 0.00042 0.00054 2.62732 R11 2.04392 0.00019 0.00008 0.00020 0.00028 2.04421 R12 2.63082 0.00044 0.00014 0.00040 0.00054 2.63136 R13 2.04774 0.00008 0.00010 -0.00016 -0.00006 2.04768 R14 2.62801 0.00034 0.00014 0.00022 0.00036 2.62837 R15 2.04739 0.00009 0.00010 -0.00012 -0.00002 2.04736 R16 2.62921 0.00034 0.00013 0.00024 0.00037 2.62957 R17 2.04744 0.00011 0.00010 -0.00009 0.00002 2.04746 R18 2.05003 0.00006 0.00011 -0.00023 -0.00012 2.04991 R19 2.68622 0.00074 -0.00003 0.00182 0.00178 2.68801 R20 2.71466 0.00071 -0.00004 0.00169 0.00165 2.71631 R21 2.86884 -0.00046 0.00012 -0.00197 -0.00184 2.86700 R22 2.88925 -0.00019 0.00013 -0.00116 -0.00103 2.88823 R23 2.06143 0.00002 0.00010 -0.00034 -0.00023 2.06119 R24 2.05944 -0.00006 0.00010 -0.00053 -0.00044 2.05900 R25 2.06081 0.00002 0.00010 -0.00033 -0.00022 2.06059 R26 2.06214 -0.00000 0.00010 -0.00041 -0.00030 2.06184 R27 2.06164 0.00001 0.00010 -0.00036 -0.00026 2.06138 R28 2.06163 -0.00013 0.00010 -0.00076 -0.00066 2.06097 R29 2.63873 0.00022 0.00014 -0.00005 0.00009 2.63882 R30 2.63392 0.00023 0.00013 -0.00003 0.00010 2.63403 R31 2.62629 0.00044 0.00013 0.00046 0.00059 2.62688 R32 2.04941 0.00014 0.00010 0.00000 0.00011 2.04951 R33 2.63055 0.00031 0.00013 0.00018 0.00031 2.63086 R34 2.04762 0.00011 0.00010 -0.00008 0.00002 2.04764 R35 2.62784 0.00054 0.00014 0.00063 0.00078 2.62862 R36 2.04742 0.00009 0.00010 -0.00015 -0.00004 2.04737 R37 2.63040 0.00024 0.00012 0.00004 0.00017 2.63057 R38 2.04807 0.00008 0.00010 -0.00017 -0.00006 2.04801 R39 2.04309 0.00027 0.00009 0.00041 0.00050 2.04359 A1 1.79651 0.00042 0.00004 0.00140 0.00143 1.79794 A2 2.04641 -0.00014 -0.00008 -0.00069 -0.00078 2.04564 A3 1.88511 -0.00006 0.00000 0.00037 0.00037 1.88548 A4 1.94483 -0.00036 -0.00006 -0.00323 -0.00329 1.94155 A5 1.89882 0.00001 0.00006 0.00190 0.00196 1.90078 A6 1.88678 0.00015 0.00004 0.00055 0.00060 1.88738 A7 1.86760 0.00001 0.00002 0.00109 0.00111 1.86871 A8 2.06539 -0.00021 -0.00007 -0.00136 -0.00143 2.06396 A9 1.79059 0.00033 0.00001 0.00096 0.00097 1.79155 A10 1.88532 0.00014 0.00008 0.00068 0.00076 1.88608 A11 1.91191 0.00005 0.00005 0.00004 0.00009 1.91200 A12 1.93781 -0.00030 -0.00008 -0.00130 -0.00138 1.93643 A13 2.12470 0.00021 -0.00009 0.00119 0.00110 2.12580 A14 2.08222 -0.00015 0.00006 -0.00081 -0.00075 2.08147 A15 2.07627 -0.00006 0.00002 -0.00038 -0.00036 2.07591 A16 2.10098 0.00007 -0.00002 0.00032 0.00030 2.10128 A17 2.08416 0.00015 -0.00006 0.00123 0.00117 2.08533 A18 2.09801 -0.00022 0.00008 -0.00156 -0.00148 2.09653 A19 2.10016 0.00001 0.00001 0.00001 0.00001 2.10017 A20 2.08916 -0.00003 -0.00002 -0.00012 -0.00014 2.08902 A21 2.09387 0.00002 0.00001 0.00012 0.00013 2.09400 A22 2.08769 -0.00004 0.00001 -0.00017 -0.00016 2.08754 A23 2.09762 0.00003 -0.00000 0.00014 0.00014 2.09776 A24 2.09784 0.00001 -0.00001 0.00003 0.00003 2.09786 A25 2.09401 -0.00002 -0.00001 -0.00003 -0.00004 2.09397 A26 2.09763 0.00002 0.00001 0.00001 0.00003 2.09766 A27 2.09149 0.00001 -0.00000 0.00000 0.00000 2.09149 A28 2.10712 0.00005 -0.00001 0.00027 0.00026 2.10738 A29 2.08762 0.00003 -0.00000 0.00027 0.00027 2.08789 A30 2.08843 -0.00009 0.00001 -0.00055 -0.00053 2.08789 A31 1.87328 -0.00055 -0.00006 -0.00369 -0.00376 1.86952 A32 1.82824 0.00029 0.00019 0.00118 0.00137 1.82961 A33 1.89696 -0.00021 -0.00007 -0.00064 -0.00070 1.89626 A34 1.94671 -0.00001 -0.00004 0.00050 0.00046 1.94717 A35 1.91167 -0.00025 -0.00005 -0.00173 -0.00178 1.90989 A36 1.91653 -0.00003 -0.00006 0.00048 0.00042 1.91695 A37 1.95902 0.00021 0.00003 0.00022 0.00024 1.95926 A38 1.92896 -0.00061 -0.00010 -0.00315 -0.00326 1.92570 A39 1.92222 -0.00009 0.00004 -0.00078 -0.00074 1.92147 A40 1.92102 0.00020 -0.00006 0.00177 0.00171 1.92273 A41 1.91967 -0.00004 0.00003 -0.00065 -0.00062 1.91906 A42 1.89991 0.00001 -0.00003 0.00072 0.00069 1.90060 A43 1.89576 -0.00001 0.00003 -0.00087 -0.00084 1.89492 A44 1.90488 -0.00006 -0.00001 -0.00020 -0.00022 1.90466 A45 1.92382 -0.00010 0.00005 -0.00095 -0.00091 1.92291 A46 1.91636 -0.00003 0.00004 -0.00050 -0.00046 1.91590 A47 1.93984 0.00014 -0.00002 0.00126 0.00124 1.94108 A48 1.89891 -0.00001 0.00002 -0.00084 -0.00082 1.89809 A49 1.89696 0.00001 -0.00005 0.00057 0.00053 1.89749 A50 1.88707 -0.00001 -0.00005 0.00045 0.00041 1.88748 A51 2.08198 -0.00025 0.00004 -0.00107 -0.00104 2.08094 A52 2.12925 0.00015 -0.00006 0.00086 0.00079 2.13004 A53 2.07192 0.00010 0.00002 0.00026 0.00028 2.07220 A54 2.10872 0.00000 -0.00001 0.00004 0.00003 2.10876 A55 2.08895 -0.00002 -0.00002 -0.00004 -0.00005 2.08890 A56 2.08551 0.00001 0.00002 -0.00000 0.00002 2.08553 A57 2.09575 -0.00007 -0.00001 -0.00023 -0.00024 2.09551 A58 2.09089 0.00004 -0.00000 0.00016 0.00016 2.09105 A59 2.09652 0.00003 0.00001 0.00006 0.00007 2.09659 A60 2.08547 0.00001 0.00001 0.00010 0.00011 2.08557 A61 2.09839 -0.00002 -0.00001 -0.00011 -0.00012 2.09828 A62 2.09928 0.00001 -0.00000 0.00002 0.00002 2.09930 A63 2.09975 -0.00002 0.00000 -0.00007 -0.00007 2.09969 A64 2.09457 0.00004 0.00001 0.00017 0.00018 2.09475 A65 2.08886 -0.00002 -0.00001 -0.00011 -0.00012 2.08874 A66 2.10459 -0.00001 -0.00002 -0.00004 -0.00006 2.10453 A67 2.08231 0.00022 -0.00005 0.00157 0.00152 2.08383 A68 2.09616 -0.00021 0.00006 -0.00153 -0.00147 2.09469 D1 1.64401 0.00010 0.00003 0.00030 0.00033 1.64434 D2 -2.50683 0.00015 0.00010 0.00115 0.00125 -2.50558 D3 -0.36771 -0.00010 -0.00004 -0.00060 -0.00064 -0.36835 D4 -2.49799 -0.00012 -0.00007 -0.00318 -0.00325 -2.50124 D5 -0.36564 -0.00008 0.00001 -0.00233 -0.00232 -0.36797 D6 1.77347 -0.00033 -0.00014 -0.00408 -0.00422 1.76926 D7 -0.36269 -0.00007 -0.00006 -0.00264 -0.00270 -0.36540 D8 1.76965 -0.00003 0.00001 -0.00178 -0.00178 1.76788 D9 -2.37442 -0.00028 -0.00014 -0.00354 -0.00367 -2.37809 D10 0.02323 -0.00017 0.00012 -0.00343 -0.00330 0.01994 D11 -2.18462 -0.00007 0.00023 -0.00164 -0.00140 -2.18602 D12 2.02002 -0.00003 0.00017 -0.00157 -0.00139 2.01863 D13 1.53868 -0.00001 -0.00068 0.02056 0.01988 1.55856 D14 -1.61241 0.00009 -0.00059 0.02686 0.02627 -1.58614 D15 -2.68146 0.00016 -0.00073 0.01936 0.01863 -2.66283 D16 0.45063 0.00026 -0.00064 0.02565 0.02501 0.47565 D17 -0.59575 0.00004 -0.00066 0.02011 0.01945 -0.57630 D18 2.53634 0.00014 -0.00057 0.02640 0.02584 2.56218 D19 1.46994 -0.00003 -0.00002 -0.00631 -0.00633 1.46361 D20 -1.67168 0.00003 0.00012 -0.00318 -0.00305 -1.67474 D21 -2.68988 -0.00005 0.00003 -0.00526 -0.00523 -2.69512 D22 0.45168 0.00001 0.00017 -0.00212 -0.00196 0.44973 D23 -0.59322 -0.00008 0.00009 -0.00556 -0.00547 -0.59870 D24 2.54834 -0.00002 0.00023 -0.00243 -0.00220 2.54614 D25 0.59067 0.00003 -0.00010 0.00306 0.00295 0.59362 D26 -1.38869 -0.00016 -0.00015 0.00134 0.00119 -1.38751 D27 2.81370 -0.00018 -0.00023 0.00129 0.00106 2.81476 D28 -3.13256 0.00000 0.00010 0.00023 0.00033 -3.13223 D29 0.01896 0.00001 0.00015 0.00063 0.00079 0.01975 D30 0.00906 -0.00006 -0.00004 -0.00290 -0.00294 0.00612 D31 -3.12260 -0.00004 0.00001 -0.00249 -0.00248 -3.12508 D32 3.12357 -0.00002 -0.00009 -0.00090 -0.00099 3.12257 D33 -0.02410 -0.00001 -0.00012 -0.00075 -0.00087 -0.02497 D34 -0.01805 0.00004 0.00004 0.00215 0.00219 -0.01586 D35 3.11747 0.00004 0.00002 0.00230 0.00231 3.11978 D36 0.00487 0.00002 0.00001 0.00118 0.00119 0.00606 D37 -3.13785 0.00003 0.00002 0.00162 0.00164 -3.13621 D38 3.13646 0.00001 -0.00005 0.00079 0.00074 3.13719 D39 -0.00627 0.00002 -0.00004 0.00123 0.00120 -0.00507 D40 -0.00998 0.00003 0.00003 0.00133 0.00136 -0.00862 D41 3.14028 0.00000 0.00001 0.00004 0.00005 3.14033 D42 3.13275 0.00002 0.00001 0.00089 0.00090 3.13365 D43 -0.00018 -0.00001 -0.00000 -0.00041 -0.00041 -0.00059 D44 0.00106 -0.00005 -0.00003 -0.00208 -0.00211 -0.00105 D45 -3.12920 -0.00003 -0.00001 -0.00132 -0.00132 -3.13052 D46 3.13399 -0.00002 -0.00001 -0.00078 -0.00080 3.13319 D47 0.00373 0.00000 0.00001 -0.00002 -0.00001 0.00372 D48 0.01309 0.00001 -0.00001 0.00033 0.00033 0.01342 D49 -3.12243 0.00001 0.00002 0.00018 0.00020 -3.12223 D50 -3.13980 -0.00001 -0.00003 -0.00042 -0.00045 -3.14025 D51 0.00787 -0.00001 -0.00001 -0.00058 -0.00058 0.00728 D52 -0.58953 -0.00016 0.00012 -0.00553 -0.00542 -0.59495 D53 -2.63158 0.00008 0.00010 -0.00384 -0.00374 -2.63532 D54 1.48267 -0.00003 0.00014 -0.00400 -0.00386 1.47881 D55 0.33349 0.00028 -0.00015 0.00607 0.00592 0.33941 D56 2.36540 0.00008 -0.00014 0.00514 0.00499 2.37039 D57 -1.75900 0.00015 -0.00018 0.00457 0.00439 -1.75462 D58 -1.15109 0.00001 0.00004 0.00407 0.00411 -1.14698 D59 0.94379 0.00009 -0.00002 0.00559 0.00558 0.94937 D60 3.04321 0.00011 -0.00005 0.00605 0.00600 3.04921 D61 -3.13905 -0.00009 -0.00013 0.00393 0.00380 -3.13525 D62 -1.04417 -0.00002 -0.00019 0.00545 0.00527 -1.03890 D63 1.05525 0.00000 -0.00022 0.00591 0.00569 1.06094 D64 1.01054 -0.00002 -0.00004 0.00440 0.00436 1.01489 D65 3.10542 0.00006 -0.00009 0.00592 0.00582 3.11124 D66 -1.07835 0.00008 -0.00013 0.00637 0.00625 -1.07210 D67 1.10561 -0.00011 -0.00010 -0.00053 -0.00062 1.10499 D68 -3.08588 -0.00020 -0.00002 -0.00247 -0.00249 -3.08837 D69 -0.99878 -0.00015 -0.00006 -0.00144 -0.00150 -1.00028 D70 3.12434 0.00022 0.00008 0.00151 0.00159 3.12593 D71 -1.06715 0.00013 0.00016 -0.00044 -0.00028 -1.06743 D72 1.01995 0.00018 0.00012 0.00060 0.00071 1.02066 D73 -1.02801 0.00002 -0.00000 -0.00022 -0.00022 -1.02823 D74 1.06368 -0.00007 0.00008 -0.00216 -0.00209 1.06160 D75 -3.13240 -0.00002 0.00003 -0.00113 -0.00109 -3.13349 D76 -3.13161 0.00007 0.00009 0.00376 0.00384 -3.12777 D77 0.01322 0.00006 -0.00002 0.00416 0.00414 0.01737 D78 0.01917 -0.00003 0.00000 -0.00233 -0.00233 0.01683 D79 -3.11919 -0.00003 -0.00010 -0.00193 -0.00203 -3.12122 D80 3.13405 -0.00003 -0.00006 -0.00213 -0.00219 3.13186 D81 -0.02430 -0.00005 -0.00024 -0.00257 -0.00281 -0.02711 D82 -0.01699 0.00007 0.00003 0.00413 0.00416 -0.01283 D83 3.10785 0.00005 -0.00015 0.00369 0.00354 3.11139 D84 -0.00816 -0.00004 -0.00003 -0.00115 -0.00119 -0.00935 D85 3.14108 0.00000 -0.00003 0.00037 0.00034 3.14142 D86 3.13020 -0.00003 0.00007 -0.00156 -0.00149 3.12871 D87 -0.00374 0.00000 0.00008 -0.00004 0.00004 -0.00370 D88 -0.00528 0.00006 0.00004 0.00287 0.00291 -0.00238 D89 -3.13663 0.00004 0.00003 0.00172 0.00175 -3.13489 D90 3.12863 0.00003 0.00003 0.00135 0.00138 3.13001 D91 -0.00272 0.00000 0.00002 0.00020 0.00022 -0.00250 D92 0.00742 -0.00002 -0.00001 -0.00109 -0.00109 0.00633 D93 -3.12949 -0.00002 0.00003 -0.00108 -0.00105 -3.13054 D94 3.13876 0.00000 0.00000 0.00006 0.00007 3.13883 D95 0.00186 0.00001 0.00004 0.00007 0.00011 0.00196 D96 0.00387 -0.00005 -0.00003 -0.00245 -0.00248 0.00139 D97 -3.12084 -0.00003 0.00016 -0.00204 -0.00188 -3.12273 D98 3.14079 -0.00005 -0.00006 -0.00246 -0.00252 3.13827 D99 0.01608 -0.00003 0.00012 -0.00204 -0.00192 0.01416 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.082820 0.001800 NO RMS Displacement 0.014395 0.001200 NO Predicted change in Energy=-2.464487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014044 0.008605 0.003871 2 6 0 -0.020717 0.002199 1.578726 3 1 0 1.025044 0.003711 1.904692 4 6 0 -0.733778 1.118909 2.292816 5 6 0 -2.109722 1.084142 2.523218 6 6 0 -2.740434 2.137135 3.176200 7 6 0 -2.006604 3.241613 3.601115 8 6 0 -0.634360 3.282091 3.377869 9 6 0 -0.003094 2.222026 2.734387 10 1 0 1.070125 2.251338 2.579290 11 1 0 -0.052615 4.132215 3.713678 12 1 0 -2.500566 4.061457 4.108711 13 1 0 -3.808609 2.096010 3.353595 14 1 0 -2.682402 0.225908 2.198177 15 8 0 -0.612892 -1.256776 1.882951 16 6 0 -0.198957 -2.169038 0.873124 17 8 0 -0.111150 -1.377910 -0.323769 18 6 0 -1.275088 -3.224763 0.702426 19 1 0 -1.355365 -3.827792 1.607755 20 1 0 -2.237159 -2.752212 0.506744 21 1 0 -1.023391 -3.881334 -0.130981 22 6 0 1.165358 -2.779445 1.192506 23 1 0 1.108781 -3.368466 2.109186 24 1 0 1.478401 -3.431143 0.375673 25 1 0 1.923744 -2.006056 1.319676 26 6 0 -1.092695 0.812774 -0.689431 27 6 0 -0.858792 2.158117 -0.981466 28 6 0 -1.832376 2.931844 -1.602605 29 6 0 -3.055221 2.365562 -1.952122 30 6 0 -3.291483 1.022563 -1.677480 31 6 0 -2.316263 0.251594 -1.051127 32 1 0 -2.498106 -0.796339 -0.855560 33 1 0 -4.236478 0.570433 -1.955142 34 1 0 -3.813514 2.964632 -2.441933 35 1 0 -1.633397 3.974260 -1.821448 36 1 0 0.095007 2.605647 -0.724085 37 1 0 0.957871 0.384266 -0.329064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574883 0.000000 3 H 2.166298 1.095387 0.000000 4 C 2.643872 1.505131 2.118433 0.000000 5 C 3.449022 2.535076 3.372931 1.395535 0.000000 6 C 4.693348 3.808770 4.510771 2.417400 1.390315 7 C 5.230946 4.304370 4.748974 2.799573 2.413955 8 C 4.741768 3.790931 3.958743 2.422102 2.781744 9 C 3.514977 2.502697 2.581934 1.394902 2.403593 10 H 3.583024 2.692525 2.347114 2.149077 3.387761 11 H 5.546919 4.649308 4.634471 3.400418 3.865182 12 H 6.281569 5.387768 5.809726 3.882989 3.395725 13 H 5.475093 4.677856 5.462714 3.396258 2.144673 14 H 3.461551 2.741958 3.725676 2.145587 1.081748 15 O 2.343235 1.424164 2.066915 2.413811 2.851375 16 C 2.352004 2.289960 2.698731 3.621070 4.117889 17 O 1.428006 2.352099 2.857596 3.669916 4.261611 18 C 3.540181 3.571363 4.142354 4.657235 4.751690 19 H 4.369156 4.055979 4.520502 5.032447 5.053140 20 H 3.580116 3.694394 4.493478 4.520595 4.335899 21 H 4.021019 4.360079 4.840829 5.564269 5.734182 22 C 3.252240 3.048521 2.876257 4.473763 5.236816 23 H 4.134936 3.594237 3.379409 4.854408 5.509619 24 H 3.767956 3.934785 3.787038 5.410373 6.154216 25 H 3.089534 2.807334 2.277953 4.216020 5.221751 26 C 1.513553 2.636419 3.445123 3.019327 3.380695 27 C 2.510954 3.450353 4.064506 3.437514 3.873119 28 C 3.799003 4.688901 5.388872 4.434857 4.529165 29 C 4.316239 5.221168 6.091135 4.996273 4.750229 30 C 3.820557 4.726725 5.701089 4.723811 4.364196 31 C 2.544067 3.499694 4.467957 3.799796 3.675831 32 H 2.749022 3.563828 4.546609 4.085743 3.886282 33 H 4.688532 5.530258 6.550046 5.533071 4.984244 34 H 5.399632 6.271126 7.146457 5.942164 5.576008 35 H 4.656233 5.471671 6.059429 5.088173 5.239827 36 H 2.699341 3.477682 3.813857 3.463953 4.209607 37 H 1.093885 2.177906 2.266936 3.205562 4.246818 6 7 8 9 10 6 C 0.000000 7 C 1.392455 0.000000 8 C 2.405648 1.390874 0.000000 9 C 2.774065 2.409321 1.391511 0.000000 10 H 3.858718 3.389843 2.146031 1.084764 0.000000 11 H 3.390220 2.150329 1.083469 2.147157 2.466795 12 H 2.151773 1.083418 2.150411 3.392586 4.285498 13 H 1.083586 2.149626 3.388692 3.857622 4.942239 14 H 2.147716 3.394026 3.863470 3.383888 4.281247 15 O 4.209223 5.012986 4.778761 3.633024 3.952759 16 C 5.505124 6.323343 6.014825 4.773270 4.905232 17 O 5.614130 6.351177 5.974234 4.724778 4.795269 18 C 6.084139 7.124011 7.064536 5.950995 6.245825 19 H 6.321296 7.373878 7.362308 6.300653 6.616850 20 H 5.593299 6.749387 6.872054 5.890372 6.345793 21 H 7.078676 8.101335 7.986114 6.819263 7.024105 22 C 6.585059 7.219132 6.690067 5.362591 5.219293 23 H 6.801956 7.458191 6.991280 5.734173 5.639565 24 H 7.526436 8.189897 7.651434 6.302117 6.108454 25 H 6.509014 6.941947 6.224512 4.857035 4.521139 26 C 4.405914 5.014307 4.780222 3.859501 4.175141 27 C 4.563683 4.846801 4.507492 3.813641 4.050728 28 C 4.928804 5.215842 5.134494 4.760211 5.135742 29 C 5.143050 5.718873 5.925319 5.594591 6.129048 30 C 5.010403 5.868446 6.141850 5.631765 6.217203 31 C 4.648170 5.538904 5.623941 4.854222 5.352246 32 H 4.991901 6.033952 6.166770 5.312563 5.815394 33 H 5.569863 6.555877 6.983505 6.530006 7.179593 34 H 5.779245 6.313483 6.639119 6.470321 7.040697 35 H 5.438478 5.484546 5.339482 5.146245 5.444629 36 H 4.844735 4.850627 4.220851 3.481065 3.462467 37 H 5.388588 5.691999 4.967287 3.699398 3.457902 11 12 13 14 15 11 H 0.000000 12 H 2.480629 0.000000 13 H 4.287572 2.478741 0.000000 14 H 4.946893 4.288897 2.469943 0.000000 15 O 5.718977 6.066376 4.859689 2.565265 0.000000 16 C 6.913461 7.388199 6.113343 3.695812 1.422432 17 O 6.831243 7.412347 6.265967 3.942560 2.266281 18 C 8.042835 8.135943 6.462047 4.015586 2.388538 19 H 8.336293 8.355029 6.645133 4.306054 2.690190 20 H 7.902657 7.711655 5.837746 3.453749 2.601637 21 H 8.940960 9.123867 7.458442 5.004671 3.333577 22 C 7.457265 8.291030 7.292511 4.984854 2.440780 23 H 7.757799 8.498778 7.455856 5.224989 2.733967 24 H 8.407774 9.268592 8.207918 5.831622 3.372427 25 H 6.878634 8.010489 7.336460 5.193265 2.704297 26 C 5.611401 5.963070 5.036760 3.348113 3.336224 27 C 5.156681 5.676973 5.243857 4.143563 4.463949 28 C 5.733350 5.860173 5.400744 4.742424 5.583975 29 C 6.651166 6.318022 5.365714 4.684240 5.813268 30 C 7.016038 6.583345 5.170244 4.003294 5.004688 31 C 6.548793 6.416615 5.003054 3.269969 3.712878 32 H 7.151853 6.945658 5.272579 3.225564 3.356407 33 H 7.894714 7.209087 5.540140 4.447911 5.585698 34 H 7.307473 6.770361 5.860263 5.505511 6.838778 35 H 5.758597 5.993861 5.919497 5.595350 6.490588 36 H 4.695311 5.675588 5.667930 4.681536 4.713393 37 H 5.604638 6.721336 6.261899 4.434367 3.170698 16 17 18 19 20 16 C 0.000000 17 O 1.437409 0.000000 18 C 1.517153 2.412197 0.000000 19 H 2.151378 3.358687 1.090737 0.000000 20 H 2.151417 2.664277 1.089576 1.773882 0.000000 21 H 2.149390 2.671420 1.090415 1.770953 1.776188 22 C 1.528383 2.427522 2.528688 2.761432 3.471042 23 H 2.162558 3.371916 2.771725 2.556254 3.760706 24 H 2.157289 2.689174 2.780479 3.115379 3.779353 25 H 2.175277 2.690032 3.478329 3.762216 4.304733 26 C 3.483037 2.428216 4.274604 5.184680 3.930617 27 C 4.753857 3.673557 5.655457 6.540776 5.312814 28 C 5.900532 4.813732 6.597541 7.498441 6.076322 29 C 6.058288 5.033157 6.439506 7.343014 5.736449 30 C 5.124023 4.208245 5.269685 6.169867 4.486798 31 C 3.747690 2.836698 4.030391 4.963301 3.384681 32 H 3.187277 2.513680 3.133741 4.069825 2.397791 33 H 5.639624 4.845178 5.498728 6.351332 4.593269 34 H 7.099943 6.087018 7.391834 8.281273 6.622831 35 H 6.859915 5.762464 7.637032 8.526942 7.143558 36 H 5.043323 4.008925 6.156767 6.995012 5.971649 37 H 3.050060 2.061091 4.367513 5.181096 4.554589 21 22 23 24 25 21 H 0.000000 22 C 2.785031 0.000000 23 H 3.134891 1.091077 0.000000 24 H 2.591974 1.090836 1.773588 0.000000 25 H 3.782417 1.090620 1.773035 1.766450 0.000000 26 C 4.727718 4.641607 5.491950 5.075018 4.591428 27 C 6.101261 5.762191 6.630731 6.208391 5.511632 28 C 7.017088 7.029784 7.881732 7.440593 6.857916 29 C 6.816788 7.360235 8.167754 7.718429 7.389574 30 C 5.619973 6.523458 7.278894 6.841251 6.734543 31 C 4.427107 5.132520 5.901130 5.477022 5.356803 32 H 3.495281 4.642009 5.330590 4.926533 5.074231 33 H 5.785302 7.092897 7.784952 7.355620 7.437140 34 H 7.745484 8.425718 9.222245 8.766367 8.471928 35 H 8.058544 7.907558 8.768411 8.327701 7.634401 36 H 6.609350 5.815341 6.689185 6.290157 5.365542 37 H 4.707438 3.516716 4.477816 3.914709 3.060211 26 27 28 29 30 26 C 0.000000 27 C 1.396404 0.000000 28 C 2.423112 1.390084 0.000000 29 C 2.803043 2.410293 1.392189 0.000000 30 C 2.419695 2.773428 2.404154 1.391005 0.000000 31 C 1.393867 2.400813 2.778852 2.413859 1.392037 32 H 2.142901 3.381126 3.860133 3.392705 2.147884 33 H 3.397665 3.857142 3.388252 2.148921 1.083758 34 H 3.886466 3.393201 2.151850 1.083424 2.151403 35 H 3.401296 2.145683 1.083566 2.150946 3.388582 36 H 2.150868 1.084556 2.143130 3.389640 3.857906 37 H 2.125630 2.621534 3.987171 4.760752 4.503627 31 32 33 34 35 31 C 0.000000 32 H 1.081423 0.000000 33 H 2.146189 2.469632 0.000000 34 H 3.396569 4.288564 2.479526 0.000000 35 H 3.862375 4.943609 4.287183 2.481383 0.000000 36 H 3.385668 4.279607 4.941595 4.284438 2.462659 37 H 3.355432 3.689824 5.446103 5.821393 4.672251 36 37 36 H 0.000000 37 H 2.415597 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.924995 0.433074 -1.035001 2 6 0 -0.743310 -1.058589 -0.563635 3 1 0 -1.050659 -1.698982 -1.397485 4 6 0 0.622637 -1.502220 -0.113301 5 6 0 1.073991 -1.285188 1.189271 6 6 0 2.345771 -1.697390 1.570901 7 6 0 3.185905 -2.325108 0.654890 8 6 0 2.741966 -2.547715 -0.644301 9 6 0 1.464502 -2.144750 -1.021139 10 1 0 1.117404 -2.337363 -2.030662 11 1 0 3.384039 -3.044530 -1.361812 12 1 0 4.176961 -2.644359 0.954361 13 1 0 2.682766 -1.527607 2.586660 14 1 0 0.422586 -0.801516 1.904751 15 8 0 -1.689195 -1.168399 0.495368 16 6 0 -2.799327 -0.348089 0.151838 17 8 0 -2.229002 0.764881 -0.556805 18 6 0 -3.450263 0.147268 1.429592 19 1 0 -3.881379 -0.690223 1.979551 20 1 0 -2.711671 0.640902 2.060452 21 1 0 -4.246457 0.853424 1.192057 22 6 0 -3.785901 -1.087421 -0.751498 23 1 0 -4.210438 -1.943088 -0.224193 24 1 0 -4.595947 -0.416381 -1.040382 25 1 0 -3.298854 -1.442829 -1.660301 26 6 0 0.104059 1.437943 -0.563694 27 6 0 1.251145 1.650274 -1.331192 28 6 0 2.225328 2.553205 -0.921296 29 6 0 2.060113 3.268069 0.261862 30 6 0 0.913956 3.072998 1.025515 31 6 0 -0.057576 2.164622 0.614727 32 1 0 -0.954954 2.029384 1.202860 33 1 0 0.771804 3.632502 1.942728 34 1 0 2.814830 3.977023 0.580598 35 1 0 3.109113 2.705055 -1.529557 36 1 0 1.383681 1.107186 -2.260574 37 1 0 -0.935255 0.443652 -2.128787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4664362 0.3624073 0.2504551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1438.0699951581 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.09D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.95D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000243 -0.000805 0.001390 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20514675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2602 1007. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1259. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2586 1337. Error on total polarization charges = 0.01610 SCF Done: E(RB3LYP) = -809.333099547 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000030502 0.000383349 0.000316121 2 6 0.000044284 0.000160111 -0.000240367 3 1 0.000073859 0.000000245 0.000025937 4 6 -0.000071443 -0.000098535 -0.000135454 5 6 0.000112476 -0.000077607 0.000004841 6 6 -0.000081789 0.000016686 0.000045100 7 6 -0.000060797 0.000064062 -0.000001850 8 6 0.000067824 0.000049802 0.000045371 9 6 0.000050762 0.000077049 0.000033515 10 1 0.000093185 0.000009486 -0.000008653 11 1 0.000054422 0.000077393 0.000023524 12 1 -0.000043596 0.000068146 0.000056176 13 1 -0.000087474 -0.000023682 0.000006289 14 1 -0.000080762 -0.000031573 0.000013610 15 8 -0.000250519 -0.000051601 0.000216136 16 6 0.000235698 -0.000560059 0.000021986 17 8 -0.000276997 -0.000195971 -0.000384126 18 6 0.000081950 0.000140944 0.000000571 19 1 -0.000036662 -0.000082987 0.000091779 20 1 -0.000038965 -0.000018761 -0.000036052 21 1 -0.000010477 -0.000113436 -0.000080791 22 6 -0.000045791 0.000198291 -0.000007898 23 1 0.000012305 -0.000073658 0.000099066 24 1 0.000031027 -0.000055295 -0.000070383 25 1 0.000081148 -0.000011087 0.000005837 26 6 0.000206729 -0.000054602 0.000037685 27 6 0.000040050 -0.000085230 -0.000049038 28 6 -0.000106037 0.000126834 -0.000122780 29 6 0.000041955 0.000162157 0.000030766 30 6 -0.000041354 -0.000200322 0.000044152 31 6 -0.000018876 0.000029294 0.000042558 32 1 -0.000092626 -0.000067260 -0.000055081 33 1 -0.000075604 -0.000039838 -0.000026421 34 1 -0.000065591 0.000049988 -0.000057157 35 1 0.000002455 0.000097147 -0.000008901 36 1 0.000124191 -0.000005053 0.000035008 37 1 0.000100538 0.000135572 0.000088924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560059 RMS 0.000121077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512809 RMS 0.000085132 Search for a local minimum. Step number 3 out of a maximum of 216 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= -2.91D-05 DEPred=-2.46D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 6.3353D-01 1.8918D-01 Trust test= 1.18D+00 RLast= 6.31D-02 DXMaxT set to 3.77D-01 ITU= 1 1 0 Eigenvalues --- 0.00324 0.00353 0.00478 0.00665 0.00716 Eigenvalues --- 0.01434 0.01502 0.01575 0.02098 0.02107 Eigenvalues --- 0.02121 0.02123 0.02129 0.02132 0.02138 Eigenvalues --- 0.02139 0.02141 0.02142 0.02146 0.02147 Eigenvalues --- 0.02149 0.02152 0.02154 0.02175 0.04217 Eigenvalues --- 0.04568 0.04968 0.04993 0.05523 0.05536 Eigenvalues --- 0.05684 0.05748 0.05807 0.07649 0.08495 Eigenvalues --- 0.09058 0.10012 0.14030 0.14753 0.15546 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16094 Eigenvalues --- 0.17022 0.20297 0.20611 0.21977 0.22000 Eigenvalues --- 0.22000 0.22004 0.23146 0.23498 0.24117 Eigenvalues --- 0.24931 0.25001 0.29105 0.30181 0.30763 Eigenvalues --- 0.31757 0.33578 0.33855 0.34272 0.34290 Eigenvalues --- 0.34317 0.34344 0.34446 0.34521 0.35008 Eigenvalues --- 0.35078 0.35149 0.35174 0.35176 0.35180 Eigenvalues --- 0.35183 0.35387 0.35474 0.35680 0.36769 Eigenvalues --- 0.37575 0.40880 0.41711 0.41883 0.41898 Eigenvalues --- 0.41965 0.42581 0.45760 0.45839 0.46030 Eigenvalues --- 0.46294 0.46307 0.46338 0.46520 0.48498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.82762257D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75460 -0.75460 Iteration 1 RMS(Cart)= 0.01444314 RMS(Int)= 0.00006924 Iteration 2 RMS(Cart)= 0.00011707 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97610 -0.00006 -0.00132 0.00003 -0.00129 2.97481 R2 2.69854 0.00051 0.00033 0.00138 0.00171 2.70025 R3 2.86020 0.00005 -0.00134 0.00086 -0.00048 2.85972 R4 2.06714 0.00011 -0.00046 0.00048 0.00002 2.06716 R5 2.06998 0.00008 -0.00057 0.00041 -0.00016 2.06983 R6 2.84429 0.00016 -0.00054 0.00082 0.00028 2.84456 R7 2.69128 0.00038 0.00032 0.00095 0.00128 2.69256 R8 2.63718 0.00009 -0.00010 0.00013 0.00002 2.63720 R9 2.63598 0.00026 0.00059 0.00019 0.00078 2.63677 R10 2.62732 0.00019 0.00041 0.00011 0.00052 2.62784 R11 2.04421 0.00006 0.00021 -0.00001 0.00020 2.04441 R12 2.63136 0.00015 0.00041 -0.00001 0.00040 2.63176 R13 2.04768 0.00009 -0.00005 0.00020 0.00016 2.04784 R14 2.62837 0.00016 0.00027 0.00010 0.00037 2.62874 R15 2.04736 0.00010 -0.00002 0.00022 0.00020 2.04757 R16 2.62957 0.00015 0.00028 0.00008 0.00036 2.62994 R17 2.04746 0.00010 0.00001 0.00021 0.00022 2.04768 R18 2.04991 0.00010 -0.00009 0.00025 0.00015 2.05006 R19 2.68801 0.00033 0.00135 0.00034 0.00169 2.68969 R20 2.71631 0.00029 0.00124 0.00038 0.00162 2.71793 R21 2.86700 0.00006 -0.00139 0.00087 -0.00052 2.86648 R22 2.88823 0.00005 -0.00078 0.00047 -0.00031 2.88792 R23 2.06119 0.00013 -0.00017 0.00042 0.00024 2.06144 R24 2.05900 0.00003 -0.00033 0.00018 -0.00015 2.05885 R25 2.06059 0.00013 -0.00017 0.00041 0.00024 2.06083 R26 2.06184 0.00012 -0.00023 0.00044 0.00021 2.06205 R27 2.06138 0.00009 -0.00020 0.00031 0.00012 2.06150 R28 2.06097 0.00005 -0.00049 0.00032 -0.00018 2.06080 R29 2.63882 0.00012 0.00007 0.00010 0.00017 2.63899 R30 2.63403 0.00019 0.00008 0.00030 0.00038 2.63440 R31 2.62688 0.00026 0.00044 0.00029 0.00074 2.62761 R32 2.04951 0.00012 0.00008 0.00023 0.00031 2.04982 R33 2.63086 0.00006 0.00023 -0.00014 0.00010 2.63095 R34 2.04764 0.00010 0.00001 0.00020 0.00021 2.04785 R35 2.62862 0.00026 0.00059 0.00017 0.00076 2.62938 R36 2.04737 0.00010 -0.00003 0.00023 0.00020 2.04757 R37 2.63057 0.00008 0.00012 -0.00003 0.00009 2.63066 R38 2.04801 0.00009 -0.00005 0.00021 0.00016 2.04817 R39 2.04359 0.00007 0.00038 -0.00008 0.00029 2.04389 A1 1.79794 0.00003 0.00108 -0.00041 0.00067 1.79861 A2 2.04564 0.00011 -0.00059 0.00157 0.00098 2.04662 A3 1.88548 -0.00008 0.00028 -0.00137 -0.00108 1.88440 A4 1.94155 -0.00005 -0.00248 0.00184 -0.00064 1.94091 A5 1.90078 0.00003 0.00148 -0.00040 0.00108 1.90186 A6 1.88738 -0.00005 0.00045 -0.00134 -0.00089 1.88648 A7 1.86871 -0.00002 0.00084 -0.00144 -0.00060 1.86810 A8 2.06396 -0.00001 -0.00108 0.00127 0.00019 2.06415 A9 1.79155 0.00005 0.00073 0.00004 0.00077 1.79232 A10 1.88608 -0.00003 0.00057 -0.00124 -0.00066 1.88541 A11 1.91200 -0.00003 0.00007 -0.00065 -0.00058 1.91142 A12 1.93643 0.00003 -0.00104 0.00188 0.00084 1.93727 A13 2.12580 0.00012 0.00083 0.00027 0.00110 2.12690 A14 2.08147 -0.00005 -0.00057 -0.00002 -0.00058 2.08088 A15 2.07591 -0.00007 -0.00027 -0.00024 -0.00052 2.07540 A16 2.10128 0.00003 0.00023 0.00006 0.00029 2.10157 A17 2.08533 0.00004 0.00088 -0.00002 0.00086 2.08619 A18 2.09653 -0.00008 -0.00112 -0.00004 -0.00116 2.09538 A19 2.10017 0.00002 0.00001 0.00010 0.00011 2.10027 A20 2.08902 -0.00003 -0.00010 -0.00013 -0.00023 2.08879 A21 2.09400 0.00001 0.00009 0.00003 0.00013 2.09412 A22 2.08754 -0.00002 -0.00012 -0.00007 -0.00019 2.08735 A23 2.09776 0.00001 0.00011 0.00002 0.00012 2.09789 A24 2.09786 0.00001 0.00002 0.00004 0.00006 2.09792 A25 2.09397 -0.00002 -0.00003 -0.00005 -0.00008 2.09389 A26 2.09766 0.00001 0.00002 0.00006 0.00008 2.09774 A27 2.09149 0.00000 0.00000 -0.00001 -0.00000 2.09149 A28 2.10738 0.00005 0.00020 0.00018 0.00038 2.10776 A29 2.08789 -0.00002 0.00020 -0.00018 0.00002 2.08791 A30 2.08789 -0.00003 -0.00040 0.00001 -0.00040 2.08750 A31 1.86952 0.00002 -0.00284 0.00149 -0.00137 1.86815 A32 1.82961 -0.00009 0.00103 -0.00212 -0.00110 1.82851 A33 1.89626 0.00004 -0.00053 0.00066 0.00013 1.89639 A34 1.94717 0.00001 0.00035 -0.00008 0.00027 1.94744 A35 1.90989 0.00004 -0.00134 0.00113 -0.00021 1.90968 A36 1.91695 0.00002 0.00032 0.00021 0.00053 1.91748 A37 1.95926 -0.00003 0.00018 0.00010 0.00028 1.95954 A38 1.92570 -0.00002 -0.00246 0.00125 -0.00123 1.92446 A39 1.92147 0.00003 -0.00056 0.00048 -0.00008 1.92139 A40 1.92273 0.00003 0.00129 -0.00040 0.00089 1.92362 A41 1.91906 0.00007 -0.00047 0.00075 0.00028 1.91934 A42 1.90060 -0.00003 0.00052 -0.00047 0.00005 1.90065 A43 1.89492 -0.00005 -0.00063 -0.00006 -0.00070 1.89422 A44 1.90466 -0.00005 -0.00016 -0.00031 -0.00047 1.90419 A45 1.92291 0.00001 -0.00068 0.00040 -0.00028 1.92263 A46 1.91590 -0.00002 -0.00035 -0.00009 -0.00044 1.91546 A47 1.94108 0.00009 0.00093 0.00031 0.00125 1.94233 A48 1.89809 -0.00001 -0.00062 0.00007 -0.00054 1.89754 A49 1.89749 -0.00004 0.00040 -0.00032 0.00008 1.89758 A50 1.88748 -0.00004 0.00031 -0.00040 -0.00010 1.88738 A51 2.08094 -0.00007 -0.00078 0.00004 -0.00075 2.08019 A52 2.13004 0.00013 0.00060 0.00041 0.00100 2.13104 A53 2.07220 -0.00006 0.00021 -0.00045 -0.00025 2.07195 A54 2.10876 0.00006 0.00002 0.00036 0.00038 2.10914 A55 2.08890 -0.00009 -0.00004 -0.00059 -0.00063 2.08826 A56 2.08553 0.00003 0.00002 0.00023 0.00025 2.08578 A57 2.09551 -0.00005 -0.00018 -0.00014 -0.00032 2.09518 A58 2.09105 0.00003 0.00012 0.00014 0.00026 2.09131 A59 2.09659 0.00001 0.00005 0.00001 0.00006 2.09665 A60 2.08557 0.00000 0.00008 -0.00005 0.00003 2.08560 A61 2.09828 0.00000 -0.00009 0.00006 -0.00003 2.09825 A62 2.09930 -0.00000 0.00002 -0.00003 -0.00001 2.09929 A63 2.09969 0.00002 -0.00005 0.00010 0.00004 2.09973 A64 2.09475 -0.00001 0.00014 -0.00011 0.00003 2.09478 A65 2.08874 -0.00001 -0.00009 0.00001 -0.00007 2.08867 A66 2.10453 0.00002 -0.00004 0.00015 0.00011 2.10464 A67 2.08383 0.00009 0.00115 0.00018 0.00132 2.08515 A68 2.09469 -0.00012 -0.00111 -0.00032 -0.00143 2.09326 D1 1.64434 0.00001 0.00025 0.00327 0.00352 1.64786 D2 -2.50558 -0.00005 0.00094 0.00132 0.00226 -2.50331 D3 -0.36835 0.00003 -0.00048 0.00454 0.00406 -0.36429 D4 -2.50124 0.00004 -0.00245 0.00626 0.00380 -2.49743 D5 -0.36797 -0.00002 -0.00175 0.00430 0.00255 -0.36542 D6 1.76926 0.00006 -0.00318 0.00753 0.00435 1.77361 D7 -0.36540 -0.00001 -0.00204 0.00447 0.00243 -0.36297 D8 1.76788 -0.00007 -0.00134 0.00252 0.00118 1.76905 D9 -2.37809 0.00001 -0.00277 0.00574 0.00297 -2.37511 D10 0.01994 -0.00005 -0.00249 -0.00542 -0.00791 0.01203 D11 -2.18602 -0.00018 -0.00106 -0.00812 -0.00917 -2.19519 D12 2.01863 -0.00010 -0.00105 -0.00733 -0.00837 2.01026 D13 1.55856 0.00001 0.01500 0.00322 0.01822 1.57679 D14 -1.58614 -0.00001 0.01982 -0.00084 0.01898 -1.56716 D15 -2.66283 0.00009 0.01406 0.00526 0.01931 -2.64352 D16 0.47565 0.00008 0.01888 0.00120 0.02007 0.49572 D17 -0.57630 0.00007 0.01468 0.00502 0.01970 -0.55660 D18 2.56218 0.00006 0.01950 0.00096 0.02046 2.58264 D19 1.46361 0.00009 -0.00478 0.01042 0.00564 1.46925 D20 -1.67474 0.00007 -0.00231 0.00719 0.00489 -1.66985 D21 -2.69512 0.00003 -0.00395 0.00836 0.00441 -2.69070 D22 0.44973 0.00001 -0.00148 0.00514 0.00366 0.45339 D23 -0.59870 0.00000 -0.00413 0.00792 0.00379 -0.59491 D24 2.54614 -0.00002 -0.00166 0.00469 0.00303 2.54918 D25 0.59362 0.00003 0.00223 -0.00133 0.00089 0.59452 D26 -1.38751 0.00004 0.00090 0.00054 0.00144 -1.38607 D27 2.81476 0.00007 0.00080 0.00131 0.00211 2.81686 D28 -3.13223 -0.00001 0.00025 -0.00092 -0.00068 -3.13291 D29 0.01975 -0.00000 0.00059 -0.00102 -0.00043 0.01932 D30 0.00612 0.00001 -0.00222 0.00229 0.00007 0.00619 D31 -3.12508 0.00002 -0.00187 0.00219 0.00032 -3.12476 D32 3.12257 0.00001 -0.00075 0.00109 0.00034 3.12291 D33 -0.02497 0.00001 -0.00065 0.00138 0.00073 -0.02424 D34 -0.01586 -0.00001 0.00165 -0.00204 -0.00039 -0.01626 D35 3.11978 -0.00001 0.00175 -0.00175 -0.00000 3.11978 D36 0.00606 -0.00000 0.00089 -0.00060 0.00030 0.00636 D37 -3.13621 -0.00000 0.00124 -0.00089 0.00035 -3.13586 D38 3.13719 -0.00000 0.00056 -0.00050 0.00006 3.13725 D39 -0.00507 -0.00000 0.00090 -0.00079 0.00012 -0.00496 D40 -0.00862 -0.00001 0.00103 -0.00138 -0.00036 -0.00898 D41 3.14033 0.00000 0.00004 0.00007 0.00011 3.14043 D42 3.13365 -0.00001 0.00068 -0.00109 -0.00041 3.13324 D43 -0.00059 0.00000 -0.00031 0.00036 0.00005 -0.00054 D44 -0.00105 0.00001 -0.00159 0.00163 0.00004 -0.00101 D45 -3.13052 0.00001 -0.00100 0.00096 -0.00004 -3.13056 D46 3.13319 -0.00000 -0.00060 0.00018 -0.00042 3.13277 D47 0.00372 -0.00001 -0.00001 -0.00050 -0.00050 0.00321 D48 0.01342 0.00000 0.00025 0.00009 0.00034 0.01375 D49 -3.12223 -0.00000 0.00015 -0.00021 -0.00005 -3.12228 D50 -3.14025 0.00001 -0.00034 0.00077 0.00042 -3.13983 D51 0.00728 0.00000 -0.00044 0.00047 0.00003 0.00732 D52 -0.59495 -0.00000 -0.00409 -0.00135 -0.00544 -0.60039 D53 -2.63532 -0.00003 -0.00282 -0.00187 -0.00469 -2.64001 D54 1.47881 -0.00002 -0.00291 -0.00241 -0.00532 1.47349 D55 0.33941 0.00004 0.00447 0.00428 0.00875 0.34816 D56 2.37039 0.00007 0.00377 0.00447 0.00823 2.37863 D57 -1.75462 0.00007 0.00331 0.00548 0.00879 -1.74583 D58 -1.14698 -0.00002 0.00310 0.00040 0.00349 -1.14349 D59 0.94937 -0.00002 0.00421 -0.00014 0.00407 0.95344 D60 3.04921 -0.00002 0.00453 -0.00030 0.00423 3.05344 D61 -3.13525 0.00004 0.00287 0.00196 0.00483 -3.13042 D62 -1.03890 0.00004 0.00397 0.00143 0.00541 -1.03349 D63 1.06094 0.00004 0.00429 0.00127 0.00557 1.06651 D64 1.01489 0.00001 0.00329 0.00084 0.00412 1.01902 D65 3.11124 0.00001 0.00439 0.00030 0.00470 3.11594 D66 -1.07210 0.00000 0.00471 0.00014 0.00486 -1.06724 D67 1.10499 0.00005 -0.00047 0.00068 0.00021 1.10520 D68 -3.08837 0.00003 -0.00188 0.00097 -0.00091 -3.08928 D69 -1.00028 0.00003 -0.00113 0.00060 -0.00052 -1.00080 D70 3.12593 -0.00003 0.00120 -0.00185 -0.00065 3.12527 D71 -1.06743 -0.00005 -0.00021 -0.00156 -0.00177 -1.06921 D72 1.02066 -0.00005 0.00054 -0.00192 -0.00139 1.01928 D73 -1.02823 0.00001 -0.00017 -0.00019 -0.00036 -1.02859 D74 1.06160 -0.00001 -0.00157 0.00009 -0.00148 1.06011 D75 -3.13349 -0.00000 -0.00083 -0.00027 -0.00110 -3.13459 D76 -3.12777 0.00000 0.00290 -0.00179 0.00111 -3.12666 D77 0.01737 0.00000 0.00313 -0.00173 0.00140 0.01877 D78 0.01683 0.00002 -0.00176 0.00213 0.00037 0.01721 D79 -3.12122 0.00002 -0.00153 0.00219 0.00066 -3.12055 D80 3.13186 -0.00001 -0.00165 0.00088 -0.00078 3.13108 D81 -0.02711 -0.00001 -0.00212 0.00114 -0.00098 -0.02809 D82 -0.01283 -0.00002 0.00314 -0.00316 -0.00002 -0.01285 D83 3.11139 -0.00003 0.00267 -0.00290 -0.00023 3.11116 D84 -0.00935 0.00000 -0.00089 0.00055 -0.00034 -0.00969 D85 3.14142 -0.00001 0.00026 -0.00061 -0.00036 3.14107 D86 3.12871 -0.00000 -0.00112 0.00049 -0.00063 3.12808 D87 -0.00370 -0.00001 0.00003 -0.00068 -0.00065 -0.00435 D88 -0.00238 -0.00002 0.00219 -0.00224 -0.00004 -0.00242 D89 -3.13489 0.00000 0.00132 -0.00054 0.00078 -3.13411 D90 3.13001 -0.00001 0.00104 -0.00106 -0.00003 3.12998 D91 -0.00250 0.00001 0.00016 0.00063 0.00079 -0.00171 D92 0.00633 0.00001 -0.00082 0.00121 0.00039 0.00671 D93 -3.13054 0.00002 -0.00080 0.00146 0.00067 -3.12988 D94 3.13883 -0.00001 0.00005 -0.00048 -0.00043 3.13840 D95 0.00196 -0.00000 0.00008 -0.00023 -0.00015 0.00181 D96 0.00139 0.00001 -0.00187 0.00152 -0.00035 0.00103 D97 -3.12273 0.00001 -0.00142 0.00125 -0.00017 -3.12290 D98 3.13827 0.00000 -0.00190 0.00127 -0.00063 3.13764 D99 0.01416 0.00000 -0.00145 0.00100 -0.00045 0.01370 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.063924 0.001800 NO RMS Displacement 0.014458 0.001200 NO Predicted change in Energy=-9.168393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017892 0.007512 0.005207 2 6 0 -0.026590 -0.000506 1.579365 3 1 0 1.018864 0.002077 1.906030 4 6 0 -0.740665 1.115404 2.294002 5 6 0 -2.115742 1.078547 2.529282 6 6 0 -2.746409 2.131146 3.183530 7 6 0 -2.013365 3.237841 3.604711 8 6 0 -0.641765 3.280642 3.376758 9 6 0 -0.010667 2.220775 2.732372 10 1 0 1.062054 2.252258 2.573723 11 1 0 -0.060382 4.132373 3.709482 12 1 0 -2.507212 4.057254 4.113340 13 1 0 -3.813931 2.087739 3.364777 14 1 0 -2.688905 0.219227 2.207628 15 8 0 -0.616972 -1.261288 1.882756 16 6 0 -0.198090 -2.171891 0.872215 17 8 0 -0.117642 -1.379109 -0.325129 18 6 0 -1.267554 -3.234169 0.702731 19 1 0 -1.345705 -3.835204 1.609725 20 1 0 -2.232290 -2.768726 0.503606 21 1 0 -1.010529 -3.892221 -0.128047 22 6 0 1.170481 -2.773268 1.189728 23 1 0 1.118754 -3.362448 2.106727 24 1 0 1.485691 -3.423917 0.372810 25 1 0 1.925027 -1.995981 1.315157 26 6 0 -1.092936 0.814519 -0.689841 27 6 0 -0.845825 2.153497 -1.000106 28 6 0 -1.815527 2.931776 -1.622500 29 6 0 -3.047777 2.375740 -1.955240 30 6 0 -3.297377 1.038515 -1.662770 31 6 0 -2.326139 0.263605 -1.034987 32 1 0 -2.520025 -0.779743 -0.826069 33 1 0 -4.249679 0.594036 -1.927864 34 1 0 -3.802936 2.977724 -2.446551 35 1 0 -1.606241 3.969259 -1.855275 36 1 0 0.115758 2.592200 -0.756149 37 1 0 0.955202 0.382582 -0.324965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574202 0.000000 3 H 2.165184 1.095304 0.000000 4 C 2.643559 1.505278 2.118009 0.000000 5 C 3.452397 2.535991 3.372386 1.395547 0.000000 6 C 4.696420 3.809816 4.510235 2.417850 1.390591 7 C 5.231956 4.305367 4.748694 2.800439 2.414452 8 C 4.740248 3.791436 3.958499 2.422890 2.782094 9 C 3.512266 2.502752 2.581743 1.395317 2.403595 10 H 3.578050 2.692366 2.347550 2.149529 3.387913 11 H 5.544180 4.649647 4.634280 3.401245 3.865647 12 H 6.282825 5.388871 5.809466 3.883962 3.396349 13 H 5.479412 4.678932 5.462036 3.396609 2.144846 14 H 3.468399 2.744252 3.726348 2.146214 1.081854 15 O 2.343915 1.424840 2.067025 2.415179 2.852917 16 C 2.352439 2.290063 2.697386 3.622454 4.121724 17 O 1.428912 2.352857 2.859614 3.670232 4.263818 18 C 3.543542 3.572822 4.141126 4.661389 4.759752 19 H 4.370815 4.055354 4.517046 5.034166 5.058013 20 H 3.586009 3.699381 4.496015 4.529562 4.349536 21 H 4.026288 4.362205 4.839572 5.569152 5.743817 22 C 3.247777 3.045161 2.870299 4.471429 5.237380 23 H 4.130978 3.590624 3.371985 4.852182 5.510259 24 H 3.764385 3.932241 3.782344 5.408612 6.155719 25 H 3.083000 2.803665 2.272113 4.212454 5.220597 26 C 1.513299 2.636410 3.443590 3.019593 3.388008 27 C 2.510255 3.458980 4.068329 3.455407 3.901895 28 C 3.798980 4.695798 5.391423 4.448991 4.556521 29 C 4.316487 5.221834 6.089438 4.996726 4.760497 30 C 3.821012 4.721128 5.695654 4.711552 4.355590 31 C 2.544719 3.491779 4.461729 3.784370 3.662296 32 H 2.751629 3.551133 4.538651 4.061102 3.856821 33 H 4.689221 5.521650 6.542684 5.514450 4.965339 34 H 5.399985 6.272052 7.144872 5.942943 5.586806 35 H 4.656145 5.481887 6.064415 5.109814 5.276376 36 H 2.697803 3.492423 3.822504 3.495398 4.250270 37 H 1.093894 2.176499 2.264107 3.204993 4.249917 6 7 8 9 10 6 C 0.000000 7 C 1.392667 0.000000 8 C 2.405869 1.391072 0.000000 9 C 2.774141 2.409605 1.391702 0.000000 10 H 3.858876 3.390060 2.146028 1.084846 0.000000 11 H 3.390616 2.150652 1.083585 2.147422 2.466707 12 H 2.152129 1.083526 2.150715 3.393002 4.285801 13 H 1.083669 2.149963 3.389070 3.857777 4.942475 14 H 2.147352 3.394145 3.863924 3.384451 4.282164 15 O 4.211308 5.015695 4.781400 3.635136 3.954942 16 C 5.509286 6.326686 6.016619 4.773974 4.904710 17 O 5.616315 6.352451 5.974274 4.724290 4.793939 18 C 6.093273 7.131945 7.069993 5.954462 6.247284 19 H 6.327414 7.379275 7.365677 6.302186 6.616932 20 H 5.608481 6.763404 6.883286 5.898994 6.352037 21 H 7.089483 8.110298 7.991846 6.822788 7.024939 22 C 6.585632 7.218202 6.687089 5.358669 5.213742 23 H 6.802835 7.457743 6.988780 5.730568 5.634378 24 H 7.527917 8.189481 7.648587 6.298347 6.102659 25 H 6.507404 6.938723 6.219435 4.851437 4.514005 26 C 4.412536 5.016258 4.777295 3.854919 4.166764 27 C 4.595163 4.872708 4.524271 3.825363 4.052407 28 C 4.960390 5.239900 5.147039 4.767384 5.133274 29 C 5.153407 5.720689 5.919286 5.587643 6.116981 30 C 4.998402 5.850818 6.121785 5.614042 6.198845 31 C 4.632517 5.520027 5.603849 4.835796 5.334546 32 H 4.959980 6.002457 6.138269 5.287957 5.795076 33 H 5.545167 6.526882 6.955136 6.506405 7.157408 34 H 5.790574 6.315694 6.632924 6.463398 7.028341 35 H 5.483447 5.523782 5.364567 5.162321 5.448295 36 H 4.891384 4.895622 4.257783 3.510515 3.478374 37 H 5.391561 5.692736 4.965059 3.695831 3.451014 11 12 13 14 15 11 H 0.000000 12 H 2.481073 0.000000 13 H 4.288179 2.479284 0.000000 14 H 4.947464 4.288963 2.469010 0.000000 15 O 5.721739 6.069218 4.861369 2.567172 0.000000 16 C 6.914679 7.391833 6.118138 3.702017 1.423325 17 O 6.830651 7.413778 6.268731 3.947269 2.266710 18 C 8.047593 8.144561 6.472498 4.026277 2.389137 19 H 8.339263 8.361106 6.652338 4.312782 2.688985 20 H 7.913280 7.726563 5.854327 3.469878 2.604550 21 H 8.945586 9.133651 7.471198 5.017602 3.334670 22 C 7.453325 8.290294 7.294147 4.988588 2.441590 23 H 7.754452 8.498595 7.457789 5.228465 2.734554 24 H 8.403644 9.268375 8.210737 5.836635 3.373143 25 H 6.872507 8.007261 7.335758 5.195384 2.706234 26 C 5.606100 5.965405 5.046268 3.361074 3.339727 27 C 5.168470 5.703668 5.278842 4.174674 4.474821 28 C 5.740383 5.885999 5.438653 4.773949 5.595100 29 C 6.640735 6.320393 5.382612 4.702000 5.819536 30 C 6.993653 6.565104 5.161775 4.002680 5.004440 31 C 6.527711 6.397643 4.989881 3.263146 3.709417 32 H 7.123900 6.913355 5.240213 3.198403 3.345330 33 H 7.864458 7.178177 5.516618 4.436079 5.582080 34 H 7.296346 6.773216 5.879092 5.523744 6.845618 35 H 5.777786 6.036875 5.971846 5.634011 6.504625 36 H 4.727051 5.721737 5.716552 4.720287 4.727588 37 H 5.600812 6.722357 6.266289 4.440746 3.169870 16 17 18 19 20 16 C 0.000000 17 O 1.438266 0.000000 18 C 1.516876 2.412477 0.000000 19 H 2.151174 3.359197 1.090866 0.000000 20 H 2.151756 2.662626 1.089497 1.773953 0.000000 21 H 2.149445 2.674288 1.090544 1.770719 1.775930 22 C 1.528220 2.428525 2.528559 2.763204 3.471258 23 H 2.162296 3.372867 2.771665 2.558137 3.761914 24 H 2.156871 2.690546 2.779426 3.117036 3.777534 25 H 2.175952 2.691388 3.478613 3.763933 4.305698 26 C 3.487035 2.428213 4.285047 5.193440 3.944882 27 C 4.757534 3.669489 5.666079 6.551766 5.330265 28 C 5.906533 4.811415 6.612553 7.513989 6.098340 29 C 6.065984 5.034068 6.457947 7.360832 5.759902 30 C 5.132098 4.212469 5.288819 6.186387 4.508068 31 C 3.754684 2.842510 4.046565 4.975539 3.401633 32 H 3.195877 2.526188 3.151209 4.080192 2.409747 33 H 5.648555 4.851370 5.519806 6.369127 4.614117 34 H 7.108280 6.088005 7.411730 8.301045 6.647709 35 H 6.865553 5.758672 7.651632 8.543052 7.166359 36 H 5.044466 4.001443 6.163478 7.003197 5.986639 37 H 3.047730 2.062656 4.367802 5.179471 4.558221 21 22 23 24 25 21 H 0.000000 22 C 2.783054 0.000000 23 H 3.131887 1.091190 0.000000 24 H 2.588682 1.090897 1.773383 0.000000 25 H 3.781011 1.090526 1.773101 1.766363 0.000000 26 C 4.740865 4.639834 5.491759 5.073745 4.585524 27 C 6.110509 5.756203 6.628546 6.199065 5.500566 28 C 7.031952 7.026550 7.882538 7.434658 6.848676 29 C 6.839323 7.361848 8.172292 7.720632 7.384864 30 C 5.647761 6.529026 7.285588 6.850884 6.734219 31 C 4.452444 5.137928 5.906430 5.487236 5.357361 32 H 3.528928 4.653753 5.339698 4.947194 5.081591 33 H 5.818757 7.101849 7.794342 7.370992 7.439917 34 H 7.769757 8.428007 9.227846 8.769229 8.467452 35 H 8.071000 7.902145 8.767952 8.317659 7.622702 36 H 6.611410 5.804062 6.682806 6.272554 5.349315 37 H 4.709226 3.507140 4.468235 3.906117 3.047643 26 27 28 29 30 26 C 0.000000 27 C 1.396492 0.000000 28 C 2.423792 1.390474 0.000000 29 C 2.803577 2.410449 1.392239 0.000000 30 C 2.419984 2.773521 2.404566 1.391406 0.000000 31 C 1.394067 2.400884 2.779395 2.414279 1.392084 32 H 2.144018 3.381883 3.860828 3.392731 2.147185 33 H 3.397991 3.857315 3.388712 2.149369 1.083844 34 H 3.887104 3.393532 2.151967 1.083529 2.151844 35 H 3.402073 2.146285 1.083676 2.151120 3.389138 36 H 2.150695 1.084719 2.143767 3.390078 3.858158 37 H 2.124752 2.614508 3.982327 4.759654 4.506039 31 32 33 34 35 31 C 0.000000 32 H 1.081579 0.000000 33 H 2.146257 2.468385 0.000000 34 H 3.397040 4.288400 2.480037 0.000000 35 H 3.863030 4.944419 4.287792 2.481575 0.000000 36 H 3.385701 4.280449 4.941925 4.285119 2.463666 37 H 3.359388 3.698555 5.450210 5.820288 4.665521 36 37 36 H 0.000000 37 H 2.402706 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.923386 0.442907 -1.028782 2 6 0 -0.749188 -1.051010 -0.564044 3 1 0 -1.058743 -1.685686 -1.401334 4 6 0 0.614613 -1.503715 -0.115748 5 6 0 1.065982 -1.301259 1.189177 6 6 0 2.335831 -1.722713 1.568131 7 6 0 3.174488 -2.345121 0.646836 8 6 0 2.730673 -2.553437 -0.654976 9 6 0 1.455000 -2.141527 -1.028904 10 1 0 1.108260 -2.323123 -2.040678 11 1 0 3.371342 -3.045944 -1.376874 12 1 0 4.163912 -2.671664 0.944218 13 1 0 2.672243 -1.564270 2.586001 14 1 0 0.416725 -0.821861 1.909628 15 8 0 -1.697367 -1.162428 0.493648 16 6 0 -2.804099 -0.335904 0.150346 17 8 0 -2.225118 0.781271 -0.546297 18 6 0 -3.460275 0.151725 1.428064 19 1 0 -3.893576 -0.689206 1.971271 20 1 0 -2.725235 0.642355 2.065247 21 1 0 -4.256222 0.858732 1.191642 22 6 0 -3.787731 -1.064936 -0.764221 23 1 0 -4.217625 -1.923515 -0.245831 24 1 0 -4.594605 -0.389110 -1.051049 25 1 0 -3.298086 -1.414407 -1.673818 26 6 0 0.111774 1.440847 -0.556944 27 6 0 1.246961 1.665597 -1.338627 28 6 0 2.228317 2.561668 -0.929466 29 6 0 2.081663 3.257391 0.267527 30 6 0 0.946927 3.050337 1.045674 31 6 0 -0.031178 2.148684 0.635514 32 1 0 -0.919014 2.005194 1.236322 33 1 0 0.818871 3.595489 1.973644 34 1 0 2.841306 3.961482 0.585700 35 1 0 3.102813 2.723037 -1.548798 36 1 0 1.364112 1.137638 -2.278920 37 1 0 -0.934832 0.456907 -2.122527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4657717 0.3618205 0.2503824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1437.5227163150 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.10D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.90D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002516 -0.000322 0.002431 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20498988. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 767 738. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2276 2256. Error on total polarization charges = 0.01614 SCF Done: E(RB3LYP) = -809.333110734 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002739 0.000115992 -0.000053353 2 6 -0.000134267 -0.000089187 0.000108890 3 1 0.000076120 -0.000001108 0.000081582 4 6 -0.000017896 0.000103274 0.000008169 5 6 -0.000045906 -0.000026677 0.000026822 6 6 0.000103608 0.000090085 0.000031171 7 6 -0.000048281 -0.000088690 -0.000032660 8 6 0.000008502 -0.000093127 -0.000030757 9 6 -0.000074081 0.000065867 -0.000016276 10 1 0.000037599 -0.000019078 0.000002745 11 1 0.000012357 0.000005994 0.000002687 12 1 -0.000014739 0.000012713 0.000008400 13 1 -0.000027005 -0.000006385 -0.000005210 14 1 0.000052374 -0.000032399 -0.000011453 15 8 0.000047041 -0.000005874 -0.000129500 16 6 0.000069221 0.000163989 -0.000097107 17 8 -0.000296073 -0.000134861 0.000109865 18 6 0.000089554 -0.000069439 -0.000020355 19 1 -0.000018154 -0.000013937 0.000051357 20 1 -0.000051263 0.000075595 -0.000025950 21 1 -0.000008263 -0.000030500 -0.000049691 22 6 -0.000069663 -0.000037867 0.000012941 23 1 0.000033117 -0.000019231 0.000068873 24 1 0.000036020 -0.000013051 -0.000055558 25 1 0.000064214 0.000036458 0.000008895 26 6 0.000116036 0.000116036 -0.000017280 27 6 -0.000060571 -0.000034577 -0.000009871 28 6 -0.000086327 -0.000053030 -0.000038920 29 6 0.000102641 0.000018575 0.000041405 30 6 0.000093523 -0.000041765 0.000021651 31 6 -0.000131054 0.000001014 -0.000039731 32 1 0.000031284 -0.000017481 0.000020043 33 1 -0.000026892 0.000002589 0.000006291 34 1 -0.000028124 0.000007849 -0.000001924 35 1 0.000010763 0.000008301 -0.000003152 36 1 0.000037934 -0.000015809 0.000017658 37 1 0.000113914 0.000019743 0.000009304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296073 RMS 0.000065357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151297 RMS 0.000036569 Search for a local minimum. Step number 4 out of a maximum of 216 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= -1.12D-05 DEPred=-9.17D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 6.3353D-01 1.7130D-01 Trust test= 1.22D+00 RLast= 5.71D-02 DXMaxT set to 3.77D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00212 0.00325 0.00477 0.00665 0.00724 Eigenvalues --- 0.01428 0.01496 0.01569 0.02100 0.02106 Eigenvalues --- 0.02121 0.02124 0.02129 0.02132 0.02139 Eigenvalues --- 0.02141 0.02141 0.02145 0.02147 0.02149 Eigenvalues --- 0.02150 0.02154 0.02156 0.02182 0.04188 Eigenvalues --- 0.04585 0.04979 0.05035 0.05526 0.05686 Eigenvalues --- 0.05723 0.05749 0.05827 0.07680 0.08494 Eigenvalues --- 0.09043 0.10078 0.13930 0.14737 0.15897 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16050 0.16338 Eigenvalues --- 0.17089 0.20313 0.20694 0.21988 0.22000 Eigenvalues --- 0.22001 0.22019 0.23484 0.23661 0.24701 Eigenvalues --- 0.24987 0.25654 0.29183 0.30220 0.30711 Eigenvalues --- 0.31748 0.33656 0.33922 0.34286 0.34316 Eigenvalues --- 0.34324 0.34353 0.34460 0.34655 0.35017 Eigenvalues --- 0.35071 0.35150 0.35175 0.35177 0.35180 Eigenvalues --- 0.35183 0.35372 0.35473 0.35605 0.37455 Eigenvalues --- 0.38002 0.40888 0.41739 0.41880 0.41923 Eigenvalues --- 0.41972 0.42655 0.45734 0.45849 0.46050 Eigenvalues --- 0.46251 0.46304 0.46359 0.46516 0.50547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.91879448D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87254 -0.89776 0.02522 Iteration 1 RMS(Cart)= 0.01321427 RMS(Int)= 0.00005744 Iteration 2 RMS(Cart)= 0.00009530 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97481 0.00007 -0.00108 0.00099 -0.00009 2.97472 R2 2.70025 0.00007 0.00148 -0.00059 0.00089 2.70114 R3 2.85972 -0.00005 -0.00037 -0.00031 -0.00068 2.85904 R4 2.06716 0.00010 0.00003 0.00022 0.00025 2.06741 R5 2.06983 0.00010 -0.00012 0.00026 0.00014 2.06997 R6 2.84456 0.00001 0.00026 -0.00031 -0.00005 2.84452 R7 2.69256 -0.00004 0.00110 -0.00068 0.00043 2.69299 R8 2.63720 -0.00004 0.00002 -0.00023 -0.00020 2.63700 R9 2.63677 -0.00005 0.00066 -0.00053 0.00014 2.63690 R10 2.62784 -0.00001 0.00044 -0.00028 0.00016 2.62800 R11 2.04441 -0.00000 0.00017 -0.00011 0.00006 2.04447 R12 2.63176 -0.00009 0.00034 -0.00047 -0.00013 2.63163 R13 2.04784 0.00002 0.00014 -0.00006 0.00008 2.04792 R14 2.62874 0.00002 0.00032 -0.00017 0.00014 2.62889 R15 2.04757 0.00002 0.00018 -0.00009 0.00008 2.04765 R16 2.62994 -0.00008 0.00031 -0.00044 -0.00014 2.62980 R17 2.04768 0.00001 0.00019 -0.00012 0.00007 2.04775 R18 2.05006 0.00004 0.00014 -0.00002 0.00012 2.05018 R19 2.68969 -0.00004 0.00143 -0.00085 0.00058 2.69028 R20 2.71793 -0.00015 0.00137 -0.00126 0.00011 2.71804 R21 2.86648 0.00003 -0.00041 -0.00000 -0.00041 2.86607 R22 2.88792 0.00008 -0.00024 0.00026 0.00002 2.88793 R23 2.06144 0.00005 0.00022 -0.00002 0.00020 2.06163 R24 2.05885 0.00008 -0.00012 0.00028 0.00016 2.05901 R25 2.06083 0.00005 0.00022 -0.00003 0.00019 2.06102 R26 2.06205 0.00007 0.00019 0.00004 0.00023 2.06228 R27 2.06150 0.00006 0.00011 0.00006 0.00017 2.06167 R28 2.06080 0.00007 -0.00014 0.00020 0.00006 2.06086 R29 2.63899 -0.00008 0.00014 -0.00038 -0.00024 2.63875 R30 2.63440 0.00004 0.00033 -0.00015 0.00018 2.63459 R31 2.62761 0.00000 0.00063 -0.00036 0.00027 2.62788 R32 2.04982 0.00003 0.00027 -0.00009 0.00018 2.05000 R33 2.63095 -0.00007 0.00008 -0.00028 -0.00020 2.63075 R34 2.04785 0.00001 0.00018 -0.00013 0.00005 2.04790 R35 2.62938 0.00000 0.00064 -0.00036 0.00029 2.62966 R36 2.04757 0.00002 0.00018 -0.00008 0.00010 2.04767 R37 2.63066 -0.00009 0.00007 -0.00036 -0.00029 2.63037 R38 2.04817 0.00002 0.00014 -0.00007 0.00007 2.04824 R39 2.04389 0.00002 0.00024 -0.00006 0.00018 2.04407 A1 1.79861 -0.00002 0.00054 -0.00004 0.00049 1.79910 A2 2.04662 0.00004 0.00088 -0.00069 0.00020 2.04682 A3 1.88440 0.00000 -0.00096 0.00105 0.00009 1.88449 A4 1.94091 -0.00006 -0.00047 -0.00131 -0.00177 1.93914 A5 1.90186 0.00003 0.00089 -0.00011 0.00078 1.90265 A6 1.88648 0.00001 -0.00080 0.00110 0.00030 1.88679 A7 1.86810 0.00004 -0.00055 0.00096 0.00040 1.86850 A8 2.06415 -0.00003 0.00020 -0.00088 -0.00068 2.06348 A9 1.79232 -0.00006 0.00065 -0.00007 0.00057 1.79289 A10 1.88541 -0.00000 -0.00060 0.00053 -0.00007 1.88535 A11 1.91142 -0.00000 -0.00051 0.00029 -0.00022 1.91120 A12 1.93727 0.00006 0.00077 -0.00075 0.00002 1.93729 A13 2.12690 -0.00007 0.00093 -0.00075 0.00018 2.12709 A14 2.08088 0.00003 -0.00049 0.00033 -0.00016 2.08072 A15 2.07540 0.00004 -0.00044 0.00042 -0.00002 2.07537 A16 2.10157 -0.00002 0.00024 -0.00022 0.00003 2.10160 A17 2.08619 -0.00005 0.00072 -0.00069 0.00003 2.08622 A18 2.09538 0.00007 -0.00097 0.00091 -0.00006 2.09532 A19 2.10027 -0.00000 0.00009 -0.00006 0.00003 2.10030 A20 2.08879 -0.00001 -0.00020 0.00006 -0.00014 2.08864 A21 2.09412 0.00001 0.00011 0.00001 0.00011 2.09424 A22 2.08735 0.00000 -0.00016 0.00008 -0.00008 2.08727 A23 2.09789 -0.00000 0.00011 -0.00007 0.00003 2.09792 A24 2.09792 0.00000 0.00005 -0.00001 0.00005 2.09797 A25 2.09389 0.00001 -0.00007 0.00012 0.00005 2.09394 A26 2.09774 0.00000 0.00007 -0.00000 0.00007 2.09781 A27 2.09149 -0.00002 -0.00000 -0.00011 -0.00012 2.09137 A28 2.10776 -0.00003 0.00032 -0.00032 -0.00000 2.10776 A29 2.08791 -0.00000 0.00001 -0.00000 0.00000 2.08792 A30 2.08750 0.00003 -0.00033 0.00033 -0.00001 2.08749 A31 1.86815 0.00006 -0.00110 0.00070 -0.00042 1.86773 A32 1.82851 -0.00001 -0.00099 0.00029 -0.00071 1.82780 A33 1.89639 -0.00000 0.00014 -0.00030 -0.00016 1.89623 A34 1.94744 0.00000 0.00022 0.00026 0.00048 1.94792 A35 1.90968 -0.00004 -0.00014 -0.00064 -0.00078 1.90890 A36 1.91748 0.00004 0.00045 0.00029 0.00075 1.91823 A37 1.95954 0.00001 0.00024 0.00008 0.00032 1.95985 A38 1.92446 0.00002 -0.00099 0.00026 -0.00077 1.92369 A39 1.92139 0.00001 -0.00005 0.00003 -0.00002 1.92137 A40 1.92362 -0.00008 0.00073 -0.00097 -0.00024 1.92339 A41 1.91934 0.00004 0.00026 0.00014 0.00040 1.91974 A42 1.90065 0.00002 0.00002 0.00013 0.00015 1.90080 A43 1.89422 0.00000 -0.00059 0.00054 -0.00004 1.89418 A44 1.90419 0.00001 -0.00041 0.00015 -0.00026 1.90393 A45 1.92263 0.00004 -0.00022 0.00040 0.00018 1.92282 A46 1.91546 -0.00000 -0.00037 0.00016 -0.00021 1.91525 A47 1.94233 0.00001 0.00106 -0.00045 0.00060 1.94293 A48 1.89754 -0.00000 -0.00045 0.00036 -0.00009 1.89745 A49 1.89758 -0.00003 0.00006 -0.00027 -0.00021 1.89737 A50 1.88738 -0.00002 -0.00009 -0.00020 -0.00030 1.88708 A51 2.08019 0.00011 -0.00063 0.00078 0.00015 2.08034 A52 2.13104 -0.00013 0.00085 -0.00110 -0.00024 2.13080 A53 2.07195 0.00002 -0.00023 0.00032 0.00010 2.07204 A54 2.10914 -0.00002 0.00033 -0.00032 0.00001 2.10915 A55 2.08826 -0.00002 -0.00055 0.00012 -0.00043 2.08784 A56 2.08578 0.00004 0.00022 0.00020 0.00041 2.08619 A57 2.09518 0.00000 -0.00028 0.00014 -0.00014 2.09505 A58 2.09131 -0.00001 0.00022 -0.00018 0.00005 2.09136 A59 2.09665 0.00001 0.00005 0.00004 0.00009 2.09674 A60 2.08560 0.00002 0.00002 0.00009 0.00012 2.08572 A61 2.09825 0.00000 -0.00002 0.00005 0.00004 2.09829 A62 2.09929 -0.00002 -0.00001 -0.00014 -0.00015 2.09913 A63 2.09973 -0.00001 0.00004 -0.00008 -0.00004 2.09970 A64 2.09478 -0.00000 0.00002 -0.00003 -0.00001 2.09477 A65 2.08867 0.00001 -0.00006 0.00011 0.00005 2.08871 A66 2.10464 -0.00001 0.00010 -0.00014 -0.00005 2.10459 A67 2.08515 -0.00003 0.00112 -0.00071 0.00041 2.08555 A68 2.09326 0.00005 -0.00121 0.00086 -0.00035 2.09291 D1 1.64786 0.00004 0.00306 0.00336 0.00642 1.65428 D2 -2.50331 0.00005 0.00194 0.00424 0.00619 -2.49712 D3 -0.36429 0.00006 0.00356 0.00269 0.00625 -0.35804 D4 -2.49743 -0.00003 0.00340 0.00124 0.00464 -2.49279 D5 -0.36542 -0.00003 0.00228 0.00213 0.00441 -0.36100 D6 1.77361 -0.00002 0.00390 0.00057 0.00448 1.77808 D7 -0.36297 0.00001 0.00219 0.00308 0.00527 -0.35770 D8 1.76905 0.00002 0.00107 0.00396 0.00504 1.77409 D9 -2.37511 0.00003 0.00269 0.00241 0.00510 -2.37002 D10 0.01203 -0.00006 -0.00681 -0.00219 -0.00900 0.00303 D11 -2.19519 -0.00005 -0.00797 -0.00058 -0.00854 -2.20374 D12 2.01026 -0.00005 -0.00727 -0.00106 -0.00833 2.00193 D13 1.57679 0.00006 0.01540 0.00036 0.01577 1.59256 D14 -1.56716 0.00005 0.01590 0.00081 0.01672 -1.55044 D15 -2.64352 0.00000 0.01638 -0.00122 0.01516 -2.62836 D16 0.49572 -0.00000 0.01688 -0.00077 0.01611 0.51183 D17 -0.55660 0.00001 0.01670 -0.00144 0.01525 -0.54135 D18 2.58264 0.00001 0.01720 -0.00099 0.01620 2.59884 D19 1.46925 -0.00000 0.00508 0.00024 0.00532 1.47457 D20 -1.66985 -0.00001 0.00434 0.00119 0.00553 -1.66431 D21 -2.69070 0.00002 0.00398 0.00134 0.00532 -2.68538 D22 0.45339 0.00002 0.00324 0.00229 0.00553 0.45892 D23 -0.59491 0.00005 0.00344 0.00159 0.00503 -0.58988 D24 2.54918 0.00005 0.00270 0.00254 0.00524 2.55442 D25 0.59452 -0.00001 0.00070 -0.00218 -0.00149 0.59303 D26 -1.38607 -0.00003 0.00122 -0.00335 -0.00213 -1.38820 D27 2.81686 -0.00006 0.00181 -0.00373 -0.00192 2.81494 D28 -3.13291 0.00000 -0.00060 0.00069 0.00009 -3.13282 D29 0.01932 0.00001 -0.00039 0.00066 0.00027 0.01959 D30 0.00619 0.00000 0.00014 -0.00026 -0.00012 0.00607 D31 -3.12476 0.00001 0.00034 -0.00029 0.00006 -3.12470 D32 3.12291 0.00000 0.00032 -0.00032 0.00000 3.12292 D33 -0.02424 -0.00001 0.00066 -0.00103 -0.00037 -0.02460 D34 -0.01626 0.00000 -0.00040 0.00061 0.00021 -0.01605 D35 3.11978 -0.00001 -0.00006 -0.00010 -0.00016 3.11962 D36 0.00636 -0.00000 0.00023 -0.00023 -0.00000 0.00635 D37 -3.13586 -0.00001 0.00027 -0.00024 0.00002 -3.13583 D38 3.13725 -0.00001 0.00003 -0.00022 -0.00019 3.13707 D39 -0.00496 -0.00001 0.00007 -0.00023 -0.00016 -0.00512 D40 -0.00898 -0.00000 -0.00034 0.00040 0.00005 -0.00892 D41 3.14043 -0.00000 0.00009 -0.00006 0.00003 3.14046 D42 3.13324 0.00000 -0.00038 0.00040 0.00002 3.13326 D43 -0.00054 0.00000 0.00005 -0.00005 0.00000 -0.00054 D44 -0.00101 0.00001 0.00009 -0.00006 0.00003 -0.00097 D45 -3.13056 0.00000 -0.00000 -0.00010 -0.00011 -3.13067 D46 3.13277 0.00000 -0.00035 0.00040 0.00005 3.13282 D47 0.00321 0.00000 -0.00044 0.00035 -0.00009 0.00313 D48 0.01375 -0.00001 0.00029 -0.00045 -0.00016 0.01359 D49 -3.12228 0.00000 -0.00005 0.00026 0.00021 -3.12207 D50 -3.13983 -0.00000 0.00038 -0.00040 -0.00002 -3.13986 D51 0.00732 0.00001 0.00004 0.00031 0.00035 0.00767 D52 -0.60039 -0.00005 -0.00461 0.00066 -0.00395 -0.60434 D53 -2.64001 0.00001 -0.00400 0.00139 -0.00261 -2.64262 D54 1.47349 -0.00000 -0.00455 0.00132 -0.00323 1.47026 D55 0.34816 0.00005 0.00749 0.00097 0.00845 0.35661 D56 2.37863 0.00002 0.00706 0.00047 0.00753 2.38616 D57 -1.74583 0.00003 0.00756 0.00034 0.00790 -1.73793 D58 -1.14349 0.00001 0.00294 -0.00004 0.00290 -1.14058 D59 0.95344 -0.00001 0.00341 -0.00048 0.00293 0.95637 D60 3.05344 -0.00003 0.00354 -0.00082 0.00272 3.05615 D61 -3.13042 0.00004 0.00412 0.00011 0.00423 -3.12618 D62 -1.03349 0.00002 0.00458 -0.00033 0.00426 -1.02923 D63 1.06651 0.00001 0.00471 -0.00067 0.00405 1.07056 D64 1.01902 0.00002 0.00349 0.00013 0.00362 1.02264 D65 3.11594 -0.00000 0.00395 -0.00030 0.00365 3.11959 D66 -1.06724 -0.00002 0.00408 -0.00065 0.00343 -1.06381 D67 1.10520 -0.00001 0.00020 -0.00064 -0.00043 1.10477 D68 -3.08928 0.00001 -0.00073 0.00016 -0.00056 -3.08985 D69 -1.00080 -0.00001 -0.00042 -0.00028 -0.00069 -1.00149 D70 3.12527 0.00000 -0.00061 0.00005 -0.00056 3.12472 D71 -1.06921 0.00003 -0.00154 0.00085 -0.00069 -1.06990 D72 1.01928 0.00001 -0.00123 0.00041 -0.00082 1.01846 D73 -1.02859 -0.00002 -0.00031 -0.00050 -0.00081 -1.02940 D74 1.06011 0.00000 -0.00124 0.00030 -0.00094 1.05917 D75 -3.13459 -0.00001 -0.00093 -0.00014 -0.00107 -3.13566 D76 -3.12666 -0.00001 0.00087 -0.00041 0.00046 -3.12620 D77 0.01877 0.00000 0.00112 0.00007 0.00119 0.01996 D78 0.01721 -0.00000 0.00038 -0.00084 -0.00046 0.01675 D79 -3.12055 0.00000 0.00063 -0.00036 0.00027 -3.12028 D80 3.13108 -0.00000 -0.00062 0.00002 -0.00061 3.13047 D81 -0.02809 0.00001 -0.00079 0.00061 -0.00018 -0.02827 D82 -0.01285 -0.00000 -0.00012 0.00046 0.00034 -0.01252 D83 3.11116 0.00000 -0.00029 0.00105 0.00076 3.11193 D84 -0.00969 0.00001 -0.00027 0.00067 0.00040 -0.00929 D85 3.14107 0.00001 -0.00032 0.00059 0.00027 3.14134 D86 3.12808 0.00000 -0.00052 0.00019 -0.00033 3.12775 D87 -0.00435 -0.00000 -0.00057 0.00011 -0.00046 -0.00481 D88 -0.00242 -0.00001 -0.00011 -0.00010 -0.00021 -0.00263 D89 -3.13411 -0.00001 0.00063 -0.00088 -0.00025 -3.13436 D90 3.12998 -0.00000 -0.00006 -0.00003 -0.00008 3.12990 D91 -0.00171 -0.00001 0.00069 -0.00080 -0.00012 -0.00182 D92 0.00671 0.00000 0.00036 -0.00027 0.00009 0.00680 D93 -3.12988 -0.00001 0.00061 -0.00098 -0.00037 -3.13025 D94 3.13840 0.00000 -0.00038 0.00051 0.00013 3.13853 D95 0.00181 -0.00000 -0.00013 -0.00020 -0.00034 0.00147 D96 0.00103 0.00000 -0.00025 0.00009 -0.00016 0.00087 D97 -3.12290 -0.00000 -0.00010 -0.00049 -0.00060 -3.12350 D98 3.13764 0.00001 -0.00049 0.00079 0.00031 3.13794 D99 0.01370 0.00001 -0.00035 0.00022 -0.00013 0.01357 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.057326 0.001800 NO RMS Displacement 0.013221 0.001200 NO Predicted change in Energy=-3.471008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018774 0.006652 0.006715 2 6 0 -0.028764 -0.002508 1.580812 3 1 0 1.016354 0.001710 1.908789 4 6 0 -0.745413 1.112168 2.294747 5 6 0 -2.119558 1.070497 2.533998 6 6 0 -2.752585 2.122290 3.187444 7 6 0 -2.022818 3.232883 3.603796 8 6 0 -0.651983 3.280505 3.371772 9 6 0 -0.018556 2.221634 2.728190 10 1 0 1.053666 2.256901 2.566564 11 1 0 -0.072937 4.135376 3.700612 12 1 0 -2.518488 4.051629 4.111822 13 1 0 -3.819455 2.074964 3.371770 14 1 0 -2.690254 0.208040 2.216266 15 8 0 -0.617376 -1.264508 1.883648 16 6 0 -0.197638 -2.173497 0.871577 17 8 0 -0.124694 -1.379538 -0.325538 18 6 0 -1.263858 -3.239074 0.704328 19 1 0 -1.339907 -3.838812 1.612484 20 1 0 -2.229997 -2.776567 0.504706 21 1 0 -1.005611 -3.897978 -0.125527 22 6 0 1.174055 -2.770089 1.184662 23 1 0 1.127535 -3.359578 2.101886 24 1 0 1.488680 -3.419724 0.366591 25 1 0 1.926807 -1.990613 1.307550 26 6 0 -1.090583 0.816966 -0.688698 27 6 0 -0.832562 2.149928 -1.015011 28 6 0 -1.799441 2.931496 -1.637994 29 6 0 -3.039851 2.384518 -1.954580 30 6 0 -3.300608 1.052945 -1.645792 31 6 0 -2.332222 0.274971 -1.017732 32 1 0 -2.535482 -0.763983 -0.795733 33 1 0 -4.259706 0.615554 -1.898013 34 1 0 -3.793065 2.988877 -2.446071 35 1 0 -1.581568 3.964266 -1.883618 36 1 0 0.135747 2.580854 -0.783715 37 1 0 0.955973 0.378620 -0.322537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574155 0.000000 3 H 2.165502 1.095380 0.000000 4 C 2.642964 1.505255 2.117995 0.000000 5 C 3.454305 2.536005 3.371519 1.395440 0.000000 6 C 4.697519 3.809886 4.509625 2.417849 1.390677 7 C 5.231037 4.305400 4.748695 2.800501 2.414486 8 C 4.737370 3.791320 3.959061 2.422890 2.782045 9 C 3.508927 2.502676 2.582735 1.395389 2.403547 10 H 3.573034 2.692265 2.349457 2.149648 3.387915 11 H 5.540232 4.649471 4.635125 3.401245 3.865634 12 H 6.281903 5.388948 5.809501 3.884068 3.396442 13 H 5.481486 4.678970 5.461112 3.396570 2.144870 14 H 3.472676 2.744387 3.725058 2.146162 1.081887 15 O 2.344579 1.425068 2.067127 2.415365 2.851623 16 C 2.352239 2.290137 2.698353 3.622302 4.120791 17 O 1.429382 2.353632 2.863922 3.668758 4.261350 18 C 3.545651 3.573380 4.141590 4.661708 4.759445 19 H 4.371668 4.054297 4.515458 5.033001 5.055527 20 H 3.589402 3.701193 4.497673 4.531058 4.350876 21 H 4.029575 4.363544 4.840904 5.570188 5.744537 22 C 3.243561 3.043552 2.869163 4.470857 5.236286 23 H 4.127380 3.588657 3.368665 4.851973 5.509618 24 H 3.760583 3.931201 3.782549 5.408050 6.154602 25 H 3.076772 2.802051 2.271511 4.212193 5.219927 26 C 1.512938 2.636223 3.442493 3.017819 3.392468 27 C 2.509942 3.466608 4.072093 3.469732 3.926449 28 C 3.798758 4.701531 5.393702 4.459528 4.579445 29 C 4.315997 5.221450 6.087380 4.994006 4.766647 30 C 3.820463 4.714861 5.690017 4.696847 4.343481 31 C 2.544313 3.483582 4.455576 3.767145 3.645940 32 H 2.751659 3.537153 4.529488 4.034273 3.824320 33 H 4.688738 5.512268 6.534933 5.493279 4.942664 34 H 5.399546 6.271693 7.142722 5.940166 5.593022 35 H 4.656006 5.490790 6.069052 5.127607 5.308358 36 H 2.697253 3.505968 3.831061 3.522842 4.286584 37 H 1.094029 2.176627 2.263741 3.206709 4.254102 6 7 8 9 10 6 C 0.000000 7 C 1.392597 0.000000 8 C 2.405819 1.391148 0.000000 9 C 2.774112 2.409643 1.391631 0.000000 10 H 3.858906 3.390155 2.146011 1.084908 0.000000 11 H 3.390629 2.150791 1.083621 2.147317 2.466570 12 H 2.152121 1.083569 2.150848 3.393078 4.285925 13 H 1.083711 2.150004 3.389131 3.857790 4.942547 14 H 2.147423 3.394169 3.863907 3.384464 4.282228 15 O 4.210630 5.016045 4.782557 3.636623 3.957156 16 C 5.508610 6.326552 6.016938 4.774543 4.905830 17 O 5.613346 6.349565 5.971945 4.722812 4.793378 18 C 6.093144 7.132262 7.070683 5.955344 6.248566 19 H 6.325417 7.378385 7.365663 6.302362 6.617943 20 H 5.609722 6.764671 6.884643 5.900539 6.353699 21 H 7.090228 8.111211 7.992920 6.824048 7.026415 22 C 6.585211 7.218579 6.687865 5.359299 5.214861 23 H 6.803281 7.459289 6.990707 5.731989 5.636152 24 H 7.527248 8.189463 7.648962 6.298717 6.103539 25 H 6.507433 6.939539 6.220599 4.852389 4.515403 26 C 4.414815 5.013105 4.769571 3.846746 4.155471 27 C 4.620376 4.891102 4.533727 3.831358 4.049319 28 C 4.984792 5.255197 5.151333 4.768546 5.125779 29 C 5.156713 5.713985 5.905484 5.575222 6.100321 30 C 4.980361 5.826066 6.095341 5.591907 6.176824 31 C 4.612244 5.495771 5.578905 4.813988 5.314081 32 H 4.923759 5.966039 6.105207 5.259930 5.771721 33 H 5.513940 6.490299 6.920135 6.478318 7.131507 34 H 5.793967 6.308264 6.618061 6.450470 7.010927 35 H 5.520853 5.553498 5.380593 5.171900 5.446436 36 H 4.931820 4.933032 4.286969 3.533600 3.488823 37 H 5.395716 5.695271 4.965317 3.695043 3.447374 11 12 13 14 15 11 H 0.000000 12 H 2.481295 0.000000 13 H 4.288337 2.479394 0.000000 14 H 4.947484 4.289034 2.468945 0.000000 15 O 5.723331 6.069621 4.860030 2.564343 0.000000 16 C 6.915264 7.391734 6.117022 3.700411 1.423632 17 O 6.828384 7.410667 6.265376 3.945031 2.266378 18 C 8.048510 8.144904 6.471887 4.025314 2.389067 19 H 8.339853 8.360311 6.649511 4.308712 2.687493 20 H 7.914649 7.727792 5.855236 3.471189 2.605445 21 H 8.946731 9.134560 7.471603 5.018108 3.335067 22 C 7.454558 8.290896 7.293361 4.986616 2.442249 23 H 7.757021 8.500547 7.457852 5.226518 2.735262 24 H 8.404397 9.268510 8.209690 5.834849 3.373706 25 H 6.874115 8.008325 7.335492 5.193947 2.707764 26 C 5.595845 5.962126 5.051407 3.371729 3.342667 27 C 5.172634 5.722170 5.307636 4.202749 4.484072 28 C 5.738542 5.901874 5.469172 4.802716 5.604079 29 C 6.621879 6.312869 5.391996 4.717545 5.823725 30 C 6.964429 6.538649 5.146810 4.000235 5.002726 31 C 6.501528 6.372611 4.971878 3.254445 3.705226 32 H 7.091189 6.875646 5.203489 3.168742 3.332978 33 H 7.827055 7.138387 5.485828 4.422277 5.576931 34 H 7.275680 6.764610 5.889245 5.539551 6.850018 35 H 5.786957 6.068835 6.016370 5.669874 6.516291 36 H 4.750713 5.759725 5.759133 4.755672 4.740130 37 H 5.599785 6.725058 6.271380 4.446300 3.168999 16 17 18 19 20 16 C 0.000000 17 O 1.438324 0.000000 18 C 1.516658 2.411679 0.000000 19 H 2.151045 3.358675 1.090970 0.000000 20 H 2.151457 2.659567 1.089581 1.774203 0.000000 21 H 2.149621 2.675549 1.090645 1.770858 1.775916 22 C 1.528229 2.429214 2.528653 2.764996 3.471303 23 H 2.162529 3.373577 2.772445 2.560751 3.763496 24 H 2.156794 2.691538 2.779059 3.119100 3.776412 25 H 2.176416 2.692405 3.478918 3.765666 4.305961 26 C 3.489223 2.426820 4.292087 5.199410 3.954233 27 C 4.759658 3.665185 5.673049 6.559431 5.341602 28 C 5.909711 4.807529 6.621878 7.524218 6.112162 29 C 6.069665 5.031902 6.469059 7.371810 5.774144 30 C 5.135708 4.212656 5.300268 6.195965 4.520620 31 C 3.757783 2.844242 4.056526 4.982563 3.411767 32 H 3.198776 2.532172 3.161216 4.084542 2.415566 33 H 5.652418 4.852978 5.532219 6.378886 4.625934 34 H 7.112242 6.085775 7.423562 8.313073 6.662628 35 H 6.868661 5.753811 7.660713 8.553897 7.180765 36 H 5.045294 3.995305 6.168041 7.009382 5.996560 37 H 3.044672 2.063727 4.366900 5.177075 4.559599 21 22 23 24 25 21 H 0.000000 22 C 2.782027 0.000000 23 H 3.130744 1.091312 0.000000 24 H 2.586966 1.090988 1.773498 0.000000 25 H 3.780321 1.090559 1.773096 1.766272 0.000000 26 C 4.749219 4.637351 5.490986 5.071073 4.579536 27 C 6.115414 5.750794 6.626589 6.190155 5.491128 28 C 7.039847 7.022616 7.882354 7.427524 6.840199 29 C 6.852249 7.360829 8.174145 7.719110 7.379089 30 C 5.664790 6.530670 7.288614 6.855051 6.731369 31 C 4.468717 5.139737 5.908627 5.492396 5.355290 32 H 3.551283 4.659087 5.343314 4.959621 5.083350 33 H 5.839761 7.105717 7.798925 7.379421 7.439132 34 H 7.783547 8.427347 9.230336 8.768014 8.461792 35 H 8.076973 7.896792 8.767107 8.307417 7.612676 36 H 6.611443 5.795272 6.678253 6.257841 5.336628 37 H 4.709131 3.497653 4.458855 3.896934 3.035287 26 27 28 29 30 26 C 0.000000 27 C 1.396367 0.000000 28 C 2.423815 1.390616 0.000000 29 C 2.803448 2.410383 1.392131 0.000000 30 C 2.419902 2.773536 2.404687 1.391557 0.000000 31 C 1.394163 2.400927 2.779516 2.414251 1.391931 32 H 2.144433 3.382144 3.861053 3.392694 2.146915 33 H 3.397993 3.857371 3.388820 2.149530 1.083880 34 H 3.887026 3.393574 2.151933 1.083580 2.151928 35 H 3.402117 2.146465 1.083704 2.151100 3.389315 36 H 2.150398 1.084813 2.144224 3.390265 3.858266 37 H 2.124761 2.610730 3.979939 4.759601 4.508236 31 32 33 34 35 31 C 0.000000 32 H 1.081676 0.000000 33 H 2.146180 2.468014 0.000000 34 H 3.396984 4.288250 2.480078 0.000000 35 H 3.863177 4.944673 4.287949 2.481624 0.000000 36 H 3.385666 4.280601 4.942072 4.285496 2.464302 37 H 3.362479 3.704014 5.453584 5.820326 4.661861 36 37 36 H 0.000000 37 H 2.394846 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.922284 0.451997 -1.024866 2 6 0 -0.755688 -1.044919 -0.567206 3 1 0 -1.066964 -1.674456 -1.407830 4 6 0 0.605786 -1.505296 -0.119732 5 6 0 1.054443 -1.316537 1.188063 6 6 0 2.322399 -1.744783 1.566055 7 6 0 3.161770 -2.360361 0.640937 8 6 0 2.720580 -2.554989 -0.663963 9 6 0 1.446945 -2.136280 -1.037022 10 1 0 1.102175 -2.307435 -2.051352 11 1 0 3.361777 -3.042040 -1.389141 12 1 0 4.149688 -2.692235 0.937586 13 1 0 2.656567 -1.596909 2.586297 14 1 0 0.404557 -0.842620 1.911617 15 8 0 -1.705621 -1.157802 0.489062 16 6 0 -2.807481 -0.322806 0.149332 17 8 0 -2.219843 0.797577 -0.534920 18 6 0 -3.464543 0.157568 1.429083 19 1 0 -3.900970 -0.686089 1.965730 20 1 0 -2.729133 0.641901 2.070783 21 1 0 -4.258304 0.868489 1.196614 22 6 0 -3.792163 -1.038580 -0.774547 23 1 0 -4.227930 -1.899812 -0.265284 24 1 0 -4.594902 -0.355970 -1.057227 25 1 0 -3.302325 -1.382247 -1.686287 26 6 0 0.119898 1.441603 -0.552089 27 6 0 1.244693 1.677299 -1.345264 28 6 0 2.232645 2.565994 -0.935404 29 6 0 2.102968 3.242684 0.274267 30 6 0 0.978480 3.024520 1.064431 31 6 0 -0.006061 2.130539 0.653395 32 1 0 -0.885570 1.978299 1.264386 33 1 0 0.863872 3.554795 2.002765 34 1 0 2.867720 3.940866 0.593393 35 1 0 3.098881 2.736299 -1.563929 36 1 0 1.347875 1.164155 -2.295451 37 1 0 -0.937606 0.470901 -2.118624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4659880 0.3613815 0.2506352 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1437.5008145022 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.11D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.87D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.002444 -0.000274 0.002512 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20561772. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 867. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2608 1797. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 867. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2278 2259. Error on total polarization charges = 0.01617 SCF Done: E(RB3LYP) = -809.333116377 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000889 -0.000091494 -0.000253259 2 6 -0.000143109 -0.000209813 0.000273639 3 1 0.000018639 0.000009961 0.000047910 4 6 0.000019486 0.000158276 0.000026746 5 6 -0.000124382 -0.000027111 0.000049499 6 6 0.000081429 0.000050100 0.000015100 7 6 -0.000024824 -0.000057908 -0.000019876 8 6 -0.000003048 -0.000052324 -0.000021955 9 6 -0.000044020 0.000017377 0.000001557 10 1 -0.000003585 -0.000017162 0.000003015 11 1 -0.000010617 -0.000007802 0.000003246 12 1 0.000003510 -0.000008350 -0.000005195 13 1 -0.000000116 0.000005082 -0.000002799 14 1 0.000079810 -0.000011019 -0.000009114 15 8 0.000233979 0.000009121 -0.000229814 16 6 -0.000018199 0.000383382 -0.000195791 17 8 -0.000144743 -0.000130838 0.000307438 18 6 -0.000000150 -0.000184713 -0.000012868 19 1 -0.000009971 0.000017296 -0.000004678 20 1 -0.000009253 0.000041267 -0.000005066 21 1 -0.000007248 0.000023967 -0.000002198 22 6 -0.000027775 -0.000104891 0.000037242 23 1 0.000021774 0.000022139 0.000009652 24 1 0.000008293 0.000018034 -0.000010244 25 1 0.000023194 0.000042696 0.000010435 26 6 0.000091761 0.000216006 -0.000015910 27 6 -0.000018190 -0.000026537 -0.000036801 28 6 -0.000059012 -0.000045986 0.000000206 29 6 0.000059909 0.000002212 0.000013901 30 6 0.000070269 0.000001396 0.000018901 31 6 -0.000163185 -0.000041330 -0.000045961 32 1 0.000070745 0.000028645 0.000016241 33 1 -0.000000662 0.000016607 0.000003517 34 1 0.000001047 -0.000006893 0.000007948 35 1 0.000005611 -0.000011699 -0.000002432 36 1 -0.000014186 -0.000002162 0.000000543 37 1 0.000035927 -0.000025530 0.000027226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383382 RMS 0.000088962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292158 RMS 0.000043442 Search for a local minimum. Step number 5 out of a maximum of 216 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= -5.64D-06 DEPred=-3.47D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 6.3353D-01 1.5110D-01 Trust test= 1.63D+00 RLast= 5.04D-02 DXMaxT set to 3.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00054 0.00325 0.00479 0.00665 0.00674 Eigenvalues --- 0.01470 0.01495 0.01570 0.02102 0.02105 Eigenvalues --- 0.02121 0.02124 0.02129 0.02132 0.02139 Eigenvalues --- 0.02140 0.02141 0.02145 0.02147 0.02149 Eigenvalues --- 0.02151 0.02154 0.02156 0.02176 0.04202 Eigenvalues --- 0.04586 0.04982 0.05032 0.05531 0.05689 Eigenvalues --- 0.05737 0.05780 0.05864 0.07915 0.08524 Eigenvalues --- 0.09193 0.10121 0.14107 0.14734 0.15980 Eigenvalues --- 0.15985 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16059 0.16410 Eigenvalues --- 0.17102 0.20294 0.20731 0.21997 0.22001 Eigenvalues --- 0.22005 0.22027 0.23481 0.23655 0.24931 Eigenvalues --- 0.25204 0.26129 0.29070 0.30266 0.31050 Eigenvalues --- 0.32303 0.33604 0.33910 0.34264 0.34289 Eigenvalues --- 0.34319 0.34344 0.34469 0.34604 0.35002 Eigenvalues --- 0.35084 0.35146 0.35174 0.35176 0.35182 Eigenvalues --- 0.35184 0.35238 0.35473 0.35672 0.37480 Eigenvalues --- 0.39446 0.40758 0.41870 0.41903 0.41970 Eigenvalues --- 0.42194 0.45613 0.45673 0.46015 0.46059 Eigenvalues --- 0.46228 0.46317 0.46490 0.46528 0.56196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.03072501D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.96618 -1.30883 -0.76235 0.10499 Iteration 1 RMS(Cart)= 0.03523970 RMS(Int)= 0.00040127 Iteration 2 RMS(Cart)= 0.00067103 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97472 0.00020 -0.00084 0.00171 0.00087 2.97559 R2 2.70114 -0.00004 0.00283 -0.00096 0.00185 2.70299 R3 2.85904 0.00006 -0.00147 0.00029 -0.00118 2.85786 R4 2.06741 0.00001 0.00058 -0.00028 0.00029 2.06771 R5 2.06997 0.00003 0.00026 -0.00012 0.00014 2.07010 R6 2.84452 0.00007 0.00017 0.00010 0.00027 2.84479 R7 2.69299 -0.00018 0.00164 -0.00108 0.00059 2.69358 R8 2.63700 0.00000 -0.00037 0.00006 -0.00031 2.63669 R9 2.63690 -0.00007 0.00070 -0.00033 0.00037 2.63727 R10 2.62800 -0.00003 0.00061 -0.00019 0.00042 2.62842 R11 2.04447 -0.00003 0.00022 -0.00017 0.00005 2.04452 R12 2.63163 -0.00008 -0.00005 -0.00018 -0.00023 2.63140 R13 2.04792 -0.00000 0.00027 -0.00013 0.00013 2.04805 R14 2.62889 -0.00002 0.00049 -0.00017 0.00032 2.62921 R15 2.04765 -0.00001 0.00030 -0.00017 0.00012 2.04777 R16 2.62980 -0.00006 -0.00007 -0.00016 -0.00022 2.62958 R17 2.04775 -0.00001 0.00028 -0.00015 0.00012 2.04787 R18 2.05018 -0.00000 0.00035 -0.00018 0.00017 2.05035 R19 2.69028 -0.00015 0.00206 -0.00108 0.00100 2.69127 R20 2.71804 -0.00029 0.00111 -0.00151 -0.00042 2.71762 R21 2.86607 0.00009 -0.00096 0.00034 -0.00062 2.86545 R22 2.88793 0.00004 -0.00006 -0.00002 -0.00008 2.88786 R23 2.06163 -0.00001 0.00057 -0.00032 0.00025 2.06189 R24 2.05901 0.00003 0.00026 -0.00006 0.00020 2.05921 R25 2.06102 -0.00002 0.00056 -0.00034 0.00021 2.06124 R26 2.06228 -0.00000 0.00063 -0.00032 0.00031 2.06259 R27 2.06167 -0.00000 0.00044 -0.00023 0.00021 2.06188 R28 2.06086 0.00005 0.00007 0.00004 0.00011 2.06097 R29 2.63875 -0.00006 -0.00036 -0.00012 -0.00048 2.63827 R30 2.63459 0.00004 0.00059 -0.00003 0.00056 2.63515 R31 2.62788 -0.00002 0.00095 -0.00028 0.00067 2.62856 R32 2.05000 -0.00001 0.00054 -0.00024 0.00030 2.05030 R33 2.63075 -0.00007 -0.00037 -0.00010 -0.00047 2.63028 R34 2.04790 -0.00001 0.00024 -0.00015 0.00009 2.04799 R35 2.62966 -0.00004 0.00098 -0.00030 0.00068 2.63034 R36 2.04767 -0.00001 0.00032 -0.00018 0.00015 2.04782 R37 2.63037 -0.00007 -0.00053 -0.00010 -0.00063 2.62974 R38 2.04824 -0.00001 0.00025 -0.00014 0.00010 2.04834 R39 2.04407 -0.00004 0.00050 -0.00022 0.00028 2.04435 A1 1.79910 -0.00008 0.00125 -0.00005 0.00111 1.80020 A2 2.04682 0.00006 0.00112 -0.00018 0.00098 2.04780 A3 1.88449 0.00000 -0.00057 0.00036 -0.00019 1.88430 A4 1.93914 0.00001 -0.00356 0.00027 -0.00325 1.93589 A5 1.90265 0.00002 0.00205 -0.00074 0.00133 1.90397 A6 1.88679 -0.00002 -0.00006 0.00025 0.00018 1.88697 A7 1.86850 0.00002 0.00027 0.00032 0.00059 1.86910 A8 2.06348 0.00003 -0.00105 0.00002 -0.00100 2.06247 A9 1.79289 -0.00009 0.00152 -0.00012 0.00134 1.79424 A10 1.88535 -0.00002 -0.00065 0.00024 -0.00042 1.88493 A11 1.91120 -0.00001 -0.00081 0.00018 -0.00063 1.91058 A12 1.93729 0.00006 0.00074 -0.00062 0.00016 1.93745 A13 2.12709 -0.00006 0.00097 -0.00050 0.00046 2.12755 A14 2.08072 0.00004 -0.00062 0.00025 -0.00037 2.08035 A15 2.07537 0.00003 -0.00035 0.00025 -0.00009 2.07528 A16 2.10160 -0.00003 0.00021 -0.00017 0.00004 2.10163 A17 2.08622 -0.00006 0.00050 -0.00062 -0.00012 2.08610 A18 2.09532 0.00009 -0.00071 0.00080 0.00008 2.09540 A19 2.10030 -0.00000 0.00013 -0.00005 0.00008 2.10038 A20 2.08864 0.00001 -0.00042 0.00017 -0.00025 2.08839 A21 2.09424 -0.00000 0.00030 -0.00012 0.00017 2.09441 A22 2.08727 0.00001 -0.00026 0.00012 -0.00015 2.08712 A23 2.09792 -0.00000 0.00013 -0.00002 0.00011 2.09803 A24 2.09797 -0.00001 0.00013 -0.00009 0.00004 2.09801 A25 2.09394 0.00001 0.00005 0.00003 0.00008 2.09403 A26 2.09781 -0.00001 0.00018 -0.00013 0.00005 2.09786 A27 2.09137 0.00000 -0.00023 0.00010 -0.00014 2.09124 A28 2.10776 -0.00002 0.00022 -0.00018 0.00004 2.10780 A29 2.08792 -0.00000 -0.00001 -0.00001 -0.00001 2.08790 A30 2.08749 0.00002 -0.00022 0.00019 -0.00003 2.08746 A31 1.86773 0.00010 -0.00133 0.00059 -0.00083 1.86690 A32 1.82780 0.00002 -0.00226 0.00103 -0.00127 1.82653 A33 1.89623 0.00003 -0.00015 0.00005 -0.00008 1.89615 A34 1.94792 -0.00005 0.00108 -0.00063 0.00046 1.94838 A35 1.90890 -0.00003 -0.00148 -0.00000 -0.00147 1.90743 A36 1.91823 0.00002 0.00177 -0.00013 0.00166 1.91988 A37 1.95985 0.00000 0.00078 -0.00023 0.00054 1.96039 A38 1.92369 0.00007 -0.00199 0.00008 -0.00211 1.92158 A39 1.92137 0.00001 -0.00002 -0.00002 -0.00004 1.92134 A40 1.92339 -0.00005 -0.00006 -0.00031 -0.00036 1.92302 A41 1.91974 0.00000 0.00104 -0.00038 0.00066 1.92040 A42 1.90080 0.00001 0.00026 0.00011 0.00037 1.90118 A43 1.89418 0.00001 -0.00046 0.00038 -0.00007 1.89411 A44 1.90393 0.00002 -0.00080 0.00023 -0.00057 1.90336 A45 1.92282 0.00003 0.00027 0.00007 0.00034 1.92316 A46 1.91525 0.00000 -0.00065 0.00021 -0.00044 1.91481 A47 1.94293 -0.00003 0.00188 -0.00078 0.00109 1.94402 A48 1.89745 0.00001 -0.00046 0.00036 -0.00009 1.89736 A49 1.89737 -0.00001 -0.00041 -0.00005 -0.00046 1.89690 A50 1.88708 0.00000 -0.00069 0.00022 -0.00047 1.88662 A51 2.08034 0.00013 -0.00010 0.00066 0.00056 2.08090 A52 2.13080 -0.00013 0.00010 -0.00080 -0.00070 2.13010 A53 2.07204 0.00000 -0.00001 0.00015 0.00014 2.07218 A54 2.10915 -0.00002 0.00027 -0.00025 0.00003 2.10918 A55 2.08784 0.00001 -0.00125 0.00049 -0.00076 2.08708 A56 2.08619 0.00001 0.00097 -0.00025 0.00072 2.08691 A57 2.09505 0.00002 -0.00046 0.00020 -0.00026 2.09479 A58 2.09136 -0.00001 0.00025 -0.00015 0.00010 2.09146 A59 2.09674 -0.00000 0.00021 -0.00006 0.00015 2.09690 A60 2.08572 0.00001 0.00024 0.00001 0.00025 2.08597 A61 2.09829 0.00000 0.00007 0.00000 0.00007 2.09836 A62 2.09913 -0.00001 -0.00032 -0.00000 -0.00032 2.09881 A63 2.09970 -0.00000 -0.00004 -0.00005 -0.00009 2.09961 A64 2.09477 -0.00001 -0.00002 -0.00006 -0.00008 2.09468 A65 2.08871 0.00001 0.00006 0.00011 0.00017 2.08889 A66 2.10459 -0.00001 -0.00002 -0.00005 -0.00006 2.10453 A67 2.08555 -0.00007 0.00151 -0.00086 0.00065 2.08620 A68 2.09291 0.00007 -0.00148 0.00091 -0.00057 2.09234 D1 1.65428 0.00001 0.01490 0.00219 0.01707 1.67135 D2 -2.49712 0.00002 0.01352 0.00278 0.01630 -2.48082 D3 -0.35804 0.00005 0.01502 0.00191 0.01694 -0.34110 D4 -2.49279 0.00000 0.01197 0.00239 0.01435 -2.47843 D5 -0.36100 0.00001 0.01060 0.00299 0.01358 -0.34742 D6 1.77808 0.00004 0.01210 0.00211 0.01422 1.79230 D7 -0.35770 0.00002 0.01223 0.00290 0.01513 -0.34257 D8 1.77409 0.00003 0.01086 0.00349 0.01436 1.78845 D9 -2.37002 0.00006 0.01236 0.00262 0.01500 -2.35502 D10 0.00303 -0.00002 -0.02255 -0.00078 -0.02332 -0.02029 D11 -2.20374 -0.00005 -0.02268 -0.00069 -0.02337 -2.22710 D12 2.00193 -0.00005 -0.02174 -0.00070 -0.02245 1.97948 D13 1.59256 0.00006 0.04089 -0.00020 0.04073 1.63328 D14 -1.55044 0.00004 0.04259 -0.00044 0.04219 -1.50825 D15 -2.62836 0.00000 0.04054 -0.00018 0.04033 -2.58803 D16 0.51183 -0.00001 0.04224 -0.00042 0.04179 0.55362 D17 -0.54135 0.00002 0.04090 -0.00076 0.04014 -0.50121 D18 2.59884 0.00001 0.04260 -0.00100 0.04160 2.64044 D19 1.47457 -0.00000 0.01484 -0.00112 0.01370 1.48827 D20 -1.66431 -0.00001 0.01441 -0.00105 0.01335 -1.65097 D21 -2.68538 0.00003 0.01391 -0.00048 0.01343 -2.67195 D22 0.45892 0.00002 0.01349 -0.00041 0.01308 0.47200 D23 -0.58988 0.00004 0.01295 -0.00047 0.01249 -0.57739 D24 2.55442 0.00003 0.01253 -0.00041 0.01214 2.56655 D25 0.59303 -0.00003 -0.00265 -0.00246 -0.00514 0.58789 D26 -1.38820 -0.00001 -0.00336 -0.00284 -0.00621 -1.39441 D27 2.81494 -0.00001 -0.00251 -0.00287 -0.00539 2.80955 D28 -3.13282 -0.00000 -0.00031 0.00004 -0.00027 -3.13309 D29 0.01959 -0.00000 0.00016 0.00003 0.00019 0.01979 D30 0.00607 0.00001 0.00011 -0.00003 0.00008 0.00615 D31 -3.12470 0.00001 0.00058 -0.00003 0.00055 -3.12415 D32 3.12292 0.00000 0.00034 -0.00010 0.00023 3.12315 D33 -0.02460 -0.00000 -0.00015 -0.00007 -0.00022 -0.02483 D34 -0.01605 -0.00001 -0.00008 -0.00004 -0.00011 -0.01616 D35 3.11962 -0.00001 -0.00057 -0.00000 -0.00057 3.11905 D36 0.00635 -0.00000 0.00006 -0.00009 -0.00003 0.00632 D37 -3.13583 -0.00000 0.00011 -0.00004 0.00007 -3.13576 D38 3.13707 -0.00000 -0.00040 -0.00010 -0.00050 3.13657 D39 -0.00512 -0.00001 -0.00036 -0.00005 -0.00040 -0.00552 D40 -0.00892 -0.00000 -0.00028 0.00028 0.00000 -0.00892 D41 3.14046 -0.00000 0.00012 -0.00008 0.00004 3.14050 D42 3.13326 -0.00000 -0.00032 0.00023 -0.00009 3.13317 D43 -0.00054 0.00000 0.00008 -0.00013 -0.00006 -0.00059 D44 -0.00097 0.00000 0.00031 -0.00034 -0.00003 -0.00101 D45 -3.13067 0.00000 -0.00010 0.00000 -0.00010 -3.13077 D46 3.13282 0.00000 -0.00009 0.00002 -0.00007 3.13275 D47 0.00313 0.00000 -0.00050 0.00036 -0.00013 0.00299 D48 0.01359 0.00000 -0.00013 0.00022 0.00009 0.01368 D49 -3.12207 0.00000 0.00036 0.00019 0.00055 -3.12153 D50 -3.13986 0.00000 0.00028 -0.00012 0.00015 -3.13970 D51 0.00767 0.00000 0.00077 -0.00016 0.00061 0.00828 D52 -0.60434 -0.00003 -0.01077 0.00155 -0.00921 -0.61354 D53 -2.64262 -0.00002 -0.00783 0.00101 -0.00682 -2.64944 D54 1.47026 -0.00001 -0.00944 0.00169 -0.00776 1.46250 D55 0.35661 -0.00000 0.02174 -0.00052 0.02120 0.37781 D56 2.38616 0.00003 0.01969 0.00007 0.01976 2.40592 D57 -1.73793 0.00003 0.02085 -0.00030 0.02054 -1.71739 D58 -1.14058 0.00003 0.00757 -0.00086 0.00670 -1.13389 D59 0.95637 0.00002 0.00785 -0.00093 0.00691 0.96327 D60 3.05615 0.00001 0.00749 -0.00108 0.00639 3.06255 D61 -3.12618 0.00001 0.01110 -0.00210 0.00901 -3.11717 D62 -1.02923 -0.00001 0.01138 -0.00217 0.00922 -1.02001 D63 1.07056 -0.00002 0.01102 -0.00233 0.00871 1.07926 D64 1.02264 -0.00000 0.00937 -0.00179 0.00758 1.03022 D65 3.11959 -0.00002 0.00965 -0.00185 0.00779 3.12738 D66 -1.06381 -0.00003 0.00929 -0.00201 0.00728 -1.05653 D67 1.10477 -0.00002 -0.00064 -0.00056 -0.00119 1.10358 D68 -3.08985 0.00001 -0.00145 0.00006 -0.00137 -3.09122 D69 -1.00149 -0.00000 -0.00154 -0.00003 -0.00155 -1.00304 D70 3.12472 -0.00000 -0.00169 0.00025 -0.00146 3.12325 D71 -1.06990 0.00002 -0.00250 0.00087 -0.00165 -1.07154 D72 1.01846 0.00001 -0.00259 0.00079 -0.00183 1.01663 D73 -1.02940 -0.00002 -0.00181 -0.00000 -0.00181 -1.03121 D74 1.05917 0.00001 -0.00261 0.00062 -0.00199 1.05718 D75 -3.13566 -0.00001 -0.00271 0.00054 -0.00217 -3.13783 D76 -3.12620 -0.00001 0.00122 -0.00046 0.00076 -3.12544 D77 0.01996 -0.00001 0.00282 -0.00064 0.00218 0.02213 D78 0.01675 0.00000 -0.00042 -0.00023 -0.00065 0.01609 D79 -3.12028 0.00000 0.00118 -0.00041 0.00077 -3.11952 D80 3.13047 0.00001 -0.00148 0.00069 -0.00079 3.12968 D81 -0.02827 0.00001 -0.00071 0.00052 -0.00019 -0.02846 D82 -0.01252 -0.00001 0.00021 0.00045 0.00066 -0.01185 D83 3.11193 -0.00000 0.00098 0.00028 0.00127 3.11319 D84 -0.00929 0.00000 0.00069 -0.00040 0.00030 -0.00899 D85 3.14134 0.00000 0.00026 0.00039 0.00066 -3.14119 D86 3.12775 -0.00000 -0.00091 -0.00022 -0.00112 3.12662 D87 -0.00481 0.00000 -0.00134 0.00057 -0.00076 -0.00558 D88 -0.00263 -0.00000 -0.00075 0.00081 0.00006 -0.00258 D89 -3.13436 -0.00000 -0.00016 0.00020 0.00004 -3.13432 D90 3.12990 -0.00000 -0.00032 0.00002 -0.00030 3.12960 D91 -0.00182 -0.00001 0.00027 -0.00059 -0.00032 -0.00215 D92 0.00680 -0.00000 0.00055 -0.00060 -0.00004 0.00676 D93 -3.13025 -0.00000 -0.00018 -0.00048 -0.00066 -3.13091 D94 3.13853 -0.00000 -0.00004 0.00002 -0.00002 3.13850 D95 0.00147 -0.00000 -0.00078 0.00014 -0.00064 0.00083 D96 0.00087 0.00001 -0.00029 -0.00004 -0.00032 0.00055 D97 -3.12350 0.00000 -0.00109 0.00015 -0.00094 -3.12444 D98 3.13794 0.00001 0.00045 -0.00016 0.00029 3.13823 D99 0.01357 0.00001 -0.00035 0.00003 -0.00033 0.01324 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.146838 0.001800 NO RMS Displacement 0.035305 0.001200 NO Predicted change in Energy=-9.248513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022817 0.003575 0.009780 2 6 0 -0.034932 -0.007484 1.584310 3 1 0 1.009567 0.002036 1.914379 4 6 0 -0.758213 1.103705 2.297293 5 6 0 -2.129613 1.048822 2.548381 6 6 0 -2.768525 2.097893 3.200942 7 6 0 -2.047439 3.218682 3.604494 8 6 0 -0.679021 3.279483 3.360577 9 6 0 -0.039680 2.223651 2.718107 10 1 0 1.030884 2.269230 2.547705 11 1 0 -0.106341 4.142517 3.679305 12 1 0 -2.547613 4.035192 4.111842 13 1 0 -3.833309 2.039986 3.394502 14 1 0 -2.693492 0.178137 2.240998 15 8 0 -0.617212 -1.272852 1.886801 16 6 0 -0.196672 -2.177455 0.870401 17 8 0 -0.144457 -1.381442 -0.326166 18 6 0 -1.253819 -3.252749 0.710889 19 1 0 -1.321699 -3.849514 1.621807 20 1 0 -2.224490 -2.799119 0.512318 21 1 0 -0.993185 -3.912980 -0.117314 22 6 0 1.183570 -2.760507 1.170969 23 1 0 1.151654 -3.350141 2.088920 24 1 0 1.496438 -3.407568 0.350041 25 1 0 1.930757 -1.974481 1.286405 26 6 0 -1.085476 0.823539 -0.687005 27 6 0 -0.798510 2.139031 -1.056139 28 6 0 -1.757076 2.929618 -1.681379 29 6 0 -3.018045 2.408450 -1.956472 30 6 0 -3.308367 1.093488 -1.604307 31 6 0 -2.348484 0.307091 -0.974428 32 1 0 -2.575973 -0.718996 -0.718030 33 1 0 -4.284444 0.676270 -1.823669 34 1 0 -3.765118 3.019268 -2.449518 35 1 0 -1.516462 3.948600 -1.961195 36 1 0 0.186568 2.548224 -0.857778 37 1 0 0.956108 0.366574 -0.317596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574616 0.000000 3 H 2.166406 1.095452 0.000000 4 C 2.642690 1.505397 2.117862 0.000000 5 C 3.460581 2.536316 3.369298 1.395276 0.000000 6 C 4.701978 3.810334 4.507975 2.417922 1.390898 7 C 5.230485 4.305749 4.748535 2.800715 2.414626 8 C 4.731809 3.791323 3.960363 2.422985 2.782037 9 C 3.502008 2.502695 2.585048 1.395584 2.403508 10 H 3.561537 2.692122 2.354087 2.149889 3.387940 11 H 5.532019 4.649367 4.637219 3.401364 3.865691 12 H 6.281357 5.389361 5.809365 3.884348 3.396696 13 H 5.488457 4.679380 5.458704 3.396573 2.144973 14 H 3.484439 2.744747 3.721604 2.145961 1.081913 15 O 2.346440 1.425379 2.067005 2.415865 2.848721 16 C 2.351125 2.290110 2.700942 3.621790 4.118342 17 O 1.430359 2.355775 2.875034 3.665404 4.255590 18 C 3.551136 3.574954 4.143058 4.662724 4.758876 19 H 4.374017 4.051958 4.511633 5.030722 5.050243 20 H 3.599306 3.706286 4.502374 4.535211 4.354447 21 H 4.036975 4.366540 4.844186 5.572491 5.746031 22 C 3.231699 3.038870 2.866109 4.468921 5.233109 23 H 4.116992 3.582733 3.359724 4.850541 5.507149 24 H 3.749642 3.927988 3.782803 5.406184 6.151451 25 H 3.059237 2.796741 2.269265 4.210426 5.217236 26 C 1.512314 2.636876 3.439661 3.015233 3.407153 27 C 2.509593 3.487485 4.081650 3.509848 3.994115 28 C 3.798605 4.717741 5.399493 4.490159 4.644034 29 C 4.315201 5.222340 6.082431 4.990363 4.788695 30 C 3.819427 4.700510 5.675999 4.661103 4.316975 31 C 2.543523 3.463902 4.440131 3.723938 3.606695 32 H 2.751440 3.501987 4.506169 3.964678 3.740837 33 H 4.687805 5.490008 6.515684 5.440527 4.888447 34 H 5.398830 6.272742 7.137570 5.936589 5.615740 35 H 4.656065 5.515083 6.080811 5.177171 5.396383 36 H 2.696616 3.541822 3.852953 3.596348 4.383471 37 H 1.094183 2.177000 2.262180 3.212461 4.266258 6 7 8 9 10 6 C 0.000000 7 C 1.392475 0.000000 8 C 2.405757 1.391316 0.000000 9 C 2.774084 2.409743 1.391512 0.000000 10 H 3.858961 3.390329 2.145961 1.084998 0.000000 11 H 3.390655 2.151030 1.083687 2.147182 2.466374 12 H 2.152131 1.083635 2.151076 3.393215 4.286115 13 H 1.083782 2.150059 3.389253 3.857831 4.942670 14 H 2.147693 3.394321 3.863922 3.384446 4.282255 15 O 4.209161 5.016961 4.785352 3.640075 3.962242 16 C 5.506765 6.326049 6.017626 4.775815 4.908488 17 O 5.606425 6.342915 5.966746 4.719669 4.792491 18 C 6.092953 7.133176 7.072574 5.957686 6.251881 19 H 6.321283 7.376797 7.366068 6.303077 6.620495 20 H 5.612968 6.768074 6.888430 5.904839 6.358335 21 H 7.091773 8.113193 7.995370 6.826934 7.029858 22 C 6.583608 7.218875 6.689179 5.360206 5.216988 23 H 6.803343 7.461943 6.994312 5.734310 5.639362 24 H 7.525135 8.188878 7.649353 6.299050 6.105121 25 H 6.506377 6.940355 6.222321 4.853526 4.517714 26 C 4.424111 5.007898 4.751819 3.827374 4.127027 27 C 4.690990 4.944387 4.563145 3.850703 4.043677 28 C 5.054885 5.301728 5.167778 4.775282 5.108227 29 C 5.172777 5.702884 5.873733 5.545854 6.058120 30 C 4.938692 5.765240 6.028442 5.535779 6.119696 31 C 4.562578 5.434566 5.514933 4.758003 5.260754 32 H 4.830144 5.871020 6.018414 5.186424 5.709986 33 H 5.437438 6.397890 6.830242 6.406258 7.063933 34 H 5.811181 6.296130 6.583989 6.419988 6.966810 35 H 5.624983 5.638405 5.428654 5.201173 5.444211 36 H 5.040692 5.035094 4.367894 3.597706 3.519662 37 H 5.408370 5.704262 4.968666 3.695379 3.440297 11 12 13 14 15 11 H 0.000000 12 H 2.481615 0.000000 13 H 4.288594 2.479605 0.000000 14 H 4.947563 4.289313 2.469055 0.000000 15 O 5.727153 6.070633 4.857091 2.557687 0.000000 16 C 6.916658 7.391269 6.114166 3.696142 1.424160 17 O 6.823443 7.403445 6.257569 3.939569 2.265505 18 C 8.050973 8.145825 6.470594 4.023043 2.389148 19 H 8.341639 8.358931 6.643556 4.299673 2.684345 20 H 7.918502 7.731028 5.857664 3.474530 2.608072 21 H 8.949404 9.136490 7.472413 5.018956 3.335882 22 C 7.457034 8.291682 7.290947 4.981185 2.443020 23 H 7.762203 8.504113 7.457069 5.220826 2.735849 24 H 8.405753 9.268235 8.206753 5.829967 3.374338 25 H 6.877021 8.009686 7.333790 5.189287 2.710149 26 C 5.571264 5.956634 5.068434 3.402273 3.352402 27 C 5.188206 5.776055 5.387766 4.278689 4.509403 28 C 5.738726 5.950517 5.555787 4.881861 5.629561 29 C 6.576244 6.300161 5.425250 4.764282 5.838384 30 C 6.889565 6.473541 5.114637 4.000289 5.002971 31 C 6.433889 6.309400 4.929014 3.236452 3.698669 32 H 7.004995 6.777225 5.109383 3.094271 3.305850 33 H 7.730080 7.037701 5.412260 4.393266 5.569134 34 H 7.225705 6.750250 5.925894 5.587607 6.865513 35 H 5.817326 6.160564 6.139551 5.767167 6.548228 36 H 4.817954 5.863782 5.873636 4.849172 4.772777 37 H 5.600157 6.734593 6.286374 4.461109 3.165820 16 17 18 19 20 16 C 0.000000 17 O 1.438101 0.000000 18 C 1.516331 2.409971 0.000000 19 H 2.150832 3.357362 1.091104 0.000000 20 H 2.150985 2.653188 1.089685 1.774634 0.000000 21 H 2.149897 2.678179 1.090759 1.771014 1.775735 22 C 1.528188 2.430409 2.528802 2.768676 3.471338 23 H 2.162861 3.374659 2.773943 2.566134 3.766650 24 H 2.156519 2.693507 2.778146 3.123236 3.773838 25 H 2.177203 2.694178 3.479470 3.769179 4.306428 26 C 3.495919 2.424389 4.312606 5.217646 3.982383 27 C 4.765063 3.654364 5.692187 6.580866 5.373901 28 C 5.918500 4.798164 6.648149 7.553623 6.152172 29 C 6.081273 5.027791 6.502036 7.405659 5.817510 30 C 5.148387 4.215359 5.335829 6.227995 4.561500 31 C 3.769172 2.851161 4.087914 5.007203 3.445915 32 H 3.211119 2.550424 3.195278 4.104654 2.442173 33 H 5.666713 4.859649 5.571881 6.413414 4.666752 34 H 7.124718 6.081452 7.458753 8.350219 6.708177 35 H 6.876651 5.741521 7.685600 8.584079 7.221585 36 H 5.046337 3.979254 6.179540 7.025259 6.023657 37 H 3.035181 2.065641 4.363606 5.169631 4.563614 21 22 23 24 25 21 H 0.000000 22 C 2.779591 0.000000 23 H 3.128033 1.091477 0.000000 24 H 2.583038 1.091099 1.773661 0.000000 25 H 3.778576 1.090619 1.772984 1.766111 0.000000 26 C 4.771548 4.630984 5.489091 5.063992 4.562995 27 C 6.127490 5.735340 6.620087 6.165136 5.464192 28 C 7.060523 7.011477 7.881069 7.407561 6.816014 29 C 6.887890 7.358843 8.180034 7.715350 7.363218 30 C 5.712787 6.537043 7.299148 6.867688 6.724364 31 C 4.514474 5.146677 5.916960 5.507843 5.350593 32 H 3.614915 4.676563 5.356967 4.995370 5.089658 33 H 5.899597 7.118881 7.814826 7.404144 7.438264 34 H 7.821691 8.426342 9.238044 8.765029 8.446162 35 H 8.091857 7.881163 8.763213 8.278441 7.583740 36 H 6.609634 5.769961 6.663717 6.216595 5.300432 37 H 4.706850 3.470763 4.432102 3.870639 3.000550 26 27 28 29 30 26 C 0.000000 27 C 1.396113 0.000000 28 C 2.423922 1.390971 0.000000 29 C 2.803268 2.410295 1.391882 0.000000 30 C 2.419826 2.773632 2.404958 1.391917 0.000000 31 C 1.394460 2.401063 2.779784 2.414215 1.391598 32 H 2.145217 3.382605 3.861480 3.392652 2.146389 33 H 3.398101 3.857527 3.389014 2.149849 1.083936 34 H 3.886922 3.393684 2.151816 1.083657 2.152123 35 H 3.402252 2.146886 1.083751 2.151009 3.389684 36 H 2.149837 1.084972 2.145118 3.390606 3.858515 37 H 2.124464 2.601103 3.973722 4.759103 4.513289 31 32 33 34 35 31 C 0.000000 32 H 1.081825 0.000000 33 H 2.146030 2.467403 0.000000 34 H 3.396859 4.287976 2.480127 0.000000 35 H 3.863491 4.945147 4.288215 2.481647 0.000000 36 H 3.385672 4.280875 4.942379 4.286181 2.465541 37 H 3.369762 3.716774 5.461461 5.819953 4.652519 36 37 36 H 0.000000 37 H 2.375623 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.919621 0.478298 -1.012142 2 6 0 -0.772065 -1.027681 -0.576630 3 1 0 -1.086986 -1.641280 -1.427709 4 6 0 0.583103 -1.509428 -0.132040 5 6 0 1.023801 -1.359811 1.183329 6 6 0 2.286227 -1.807410 1.558204 7 6 0 3.127785 -2.403435 0.622511 8 6 0 2.694339 -2.559099 -0.690368 9 6 0 1.426430 -2.121272 -1.060533 10 1 0 1.087464 -2.262626 -2.081485 11 1 0 3.337197 -3.030663 -1.424355 12 1 0 4.111287 -2.750457 0.916731 13 1 0 2.613957 -1.689858 2.584536 14 1 0 0.371896 -0.901600 1.915174 15 8 0 -1.727174 -1.147491 0.474616 16 6 0 -2.815611 -0.289484 0.146962 17 8 0 -2.205979 0.839929 -0.501815 18 6 0 -3.476239 0.168024 1.432853 19 1 0 -3.922126 -0.683803 1.948687 20 1 0 -2.740590 0.632897 2.088693 21 1 0 -4.263295 0.890224 1.212118 22 6 0 -3.801929 -0.968188 -0.802720 23 1 0 -4.252722 -1.837014 -0.319761 24 1 0 -4.593767 -0.267869 -1.072984 25 1 0 -3.310415 -1.294229 -1.720087 26 6 0 0.141260 1.445651 -0.536902 27 6 0 1.237396 1.713181 -1.359121 28 6 0 2.242312 2.582440 -0.947618 29 6 0 2.157994 3.206749 0.293536 30 6 0 1.061840 2.956440 1.114039 31 6 0 0.060846 2.082344 0.701110 32 1 0 -0.795976 1.904935 1.337292 33 1 0 0.983044 3.445904 2.077955 34 1 0 2.935638 3.889757 0.614602 35 1 0 3.085729 2.778592 -1.599299 36 1 0 1.303569 1.241318 -2.333867 37 1 0 -0.945886 0.512363 -2.105479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4658821 0.3603084 0.2510931 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1437.2145257065 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.12D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.78D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999953 -0.007094 -0.000781 0.006504 Ang= -1.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 2617 1010. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2287 2266. Error on total polarization charges = 0.01620 SCF Done: E(RB3LYP) = -809.333122941 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000047968 -0.000350915 -0.000605902 2 6 -0.000188523 -0.000361044 0.000533968 3 1 -0.000055299 0.000059361 -0.000019496 4 6 0.000084614 0.000227640 0.000078703 5 6 -0.000199383 -0.000007477 0.000147886 6 6 0.000061885 -0.000033312 -0.000019884 7 6 0.000028839 -0.000027886 -0.000021934 8 6 -0.000038595 -0.000012845 0.000008587 9 6 -0.000002619 -0.000055997 0.000019470 10 1 -0.000065542 -0.000015573 -0.000001464 11 1 -0.000045100 -0.000037815 0.000000414 12 1 0.000026803 -0.000042699 -0.000028736 13 1 0.000044019 0.000023568 0.000000374 14 1 0.000110401 0.000027976 -0.000023429 15 8 0.000492468 0.000059537 -0.000420866 16 6 -0.000207151 0.000624463 -0.000329940 17 8 -0.000013787 -0.000027533 0.000728843 18 6 -0.000134740 -0.000318718 0.000005895 19 1 0.000013492 0.000060175 -0.000081047 20 1 0.000040904 0.000021930 0.000030169 21 1 0.000000923 0.000098745 0.000048891 22 6 0.000077895 -0.000236295 0.000068084 23 1 0.000002206 0.000077329 -0.000064289 24 1 -0.000017438 0.000050321 0.000052240 25 1 -0.000042999 0.000038408 0.000008478 26 6 0.000090283 0.000284892 -0.000015106 27 6 0.000016817 -0.000001799 -0.000114750 28 6 -0.000018304 -0.000042655 0.000059594 29 6 -0.000002677 -0.000035999 -0.000015718 30 6 0.000063375 0.000072109 0.000006986 31 6 -0.000209620 -0.000079520 -0.000107541 32 1 0.000130941 0.000039573 -0.000004175 33 1 0.000041736 0.000035745 0.000003853 34 1 0.000043460 -0.000028633 0.000030991 35 1 -0.000001708 -0.000046852 0.000005049 36 1 -0.000121578 0.000028223 -0.000025789 37 1 -0.000053966 -0.000066428 0.000061593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728843 RMS 0.000166627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530497 RMS 0.000093249 Search for a local minimum. Step number 6 out of a maximum of 216 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= -6.56D-06 DEPred=-9.25D-06 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 6.3353D-01 3.9170D-01 Trust test= 7.10D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00325 0.00478 0.00580 0.00673 Eigenvalues --- 0.01463 0.01506 0.01589 0.02090 0.02105 Eigenvalues --- 0.02121 0.02125 0.02126 0.02132 0.02139 Eigenvalues --- 0.02141 0.02141 0.02145 0.02147 0.02149 Eigenvalues --- 0.02152 0.02154 0.02156 0.02176 0.04192 Eigenvalues --- 0.04592 0.04966 0.05027 0.05511 0.05572 Eigenvalues --- 0.05737 0.05746 0.05876 0.07935 0.08524 Eigenvalues --- 0.09115 0.10132 0.14086 0.14627 0.14929 Eigenvalues --- 0.15981 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16042 0.16268 Eigenvalues --- 0.17670 0.20284 0.20654 0.21988 0.21999 Eigenvalues --- 0.22006 0.22029 0.22579 0.23492 0.24108 Eigenvalues --- 0.24993 0.25829 0.28818 0.29901 0.30782 Eigenvalues --- 0.31542 0.33577 0.33897 0.34100 0.34290 Eigenvalues --- 0.34319 0.34345 0.34471 0.34559 0.34961 Eigenvalues --- 0.35068 0.35124 0.35158 0.35176 0.35179 Eigenvalues --- 0.35183 0.35188 0.35472 0.35621 0.37450 Eigenvalues --- 0.39442 0.40692 0.41873 0.41907 0.41974 Eigenvalues --- 0.42191 0.45064 0.45675 0.45783 0.46030 Eigenvalues --- 0.46202 0.46315 0.46505 0.46543 0.58579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.37129954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43445 -0.95728 0.32998 -0.21679 0.40964 Iteration 1 RMS(Cart)= 0.00711246 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97559 0.00048 0.00139 0.00127 0.00265 2.97825 R2 2.70299 -0.00026 -0.00017 -0.00051 -0.00068 2.70231 R3 2.85786 0.00018 0.00066 -0.00009 0.00057 2.85843 R4 2.06771 -0.00009 0.00024 -0.00027 -0.00003 2.06768 R5 2.07010 -0.00006 0.00032 -0.00025 0.00008 2.07018 R6 2.84479 0.00011 0.00038 0.00003 0.00040 2.84519 R7 2.69358 -0.00035 -0.00039 -0.00058 -0.00098 2.69259 R8 2.63669 0.00003 0.00002 0.00013 0.00015 2.63684 R9 2.63727 -0.00012 -0.00038 0.00020 -0.00018 2.63709 R10 2.62842 -0.00011 -0.00023 0.00008 -0.00014 2.62827 R11 2.04452 -0.00007 -0.00017 0.00004 -0.00013 2.04439 R12 2.63140 -0.00008 -0.00033 0.00022 -0.00011 2.63128 R13 2.04805 -0.00005 0.00001 -0.00002 -0.00001 2.04804 R14 2.62921 -0.00009 -0.00016 0.00010 -0.00005 2.62915 R15 2.04777 -0.00006 -0.00002 -0.00003 -0.00005 2.04772 R16 2.62958 -0.00005 -0.00025 0.00020 -0.00005 2.62953 R17 2.04787 -0.00005 -0.00003 -0.00001 -0.00004 2.04783 R18 2.05035 -0.00006 0.00003 -0.00008 -0.00004 2.05031 R19 2.69127 -0.00036 -0.00093 -0.00022 -0.00115 2.69013 R20 2.71762 -0.00053 -0.00123 -0.00061 -0.00182 2.71580 R21 2.86545 0.00015 0.00080 -0.00016 0.00064 2.86609 R22 2.88786 0.00006 0.00044 0.00004 0.00048 2.88833 R23 2.06189 -0.00010 0.00006 -0.00021 -0.00015 2.06174 R24 2.05921 -0.00003 0.00021 -0.00011 0.00011 2.05931 R25 2.06124 -0.00010 0.00004 -0.00019 -0.00015 2.06109 R26 2.06259 -0.00010 0.00010 -0.00022 -0.00012 2.06247 R27 2.06188 -0.00008 0.00009 -0.00015 -0.00006 2.06182 R28 2.06097 -0.00000 0.00032 -0.00015 0.00017 2.06114 R29 2.63827 -0.00001 -0.00015 0.00022 0.00007 2.63834 R30 2.63515 0.00005 0.00003 0.00027 0.00030 2.63545 R31 2.62856 -0.00009 -0.00023 0.00017 -0.00006 2.62849 R32 2.05030 -0.00011 -0.00006 -0.00013 -0.00020 2.05010 R33 2.63028 -0.00008 -0.00024 0.00013 -0.00011 2.63016 R34 2.04799 -0.00005 -0.00004 0.00000 -0.00003 2.04796 R35 2.63034 -0.00012 -0.00032 0.00019 -0.00013 2.63021 R36 2.04782 -0.00006 -0.00001 -0.00005 -0.00005 2.04776 R37 2.62974 -0.00007 -0.00021 0.00010 -0.00011 2.62963 R38 2.04834 -0.00005 0.00000 -0.00003 -0.00003 2.04831 R39 2.04435 -0.00006 -0.00024 0.00019 -0.00004 2.04431 A1 1.80020 -0.00020 -0.00049 -0.00014 -0.00060 1.79960 A2 2.04780 0.00029 0.00045 0.00121 0.00164 2.04944 A3 1.88430 -0.00006 -0.00008 -0.00042 -0.00049 1.88381 A4 1.93589 -0.00005 0.00099 -0.00191 -0.00092 1.93496 A5 1.90397 0.00009 -0.00084 0.00088 0.00002 1.90400 A6 1.88697 -0.00008 -0.00015 0.00041 0.00026 1.88722 A7 1.86910 -0.00006 -0.00029 -0.00039 -0.00068 1.86842 A8 2.06247 0.00029 0.00047 0.00112 0.00158 2.06406 A9 1.79424 -0.00017 -0.00026 0.00037 0.00011 1.79435 A10 1.88493 -0.00010 -0.00033 -0.00033 -0.00066 1.88427 A11 1.91058 0.00006 -0.00008 0.00033 0.00026 1.91083 A12 1.93745 -0.00002 0.00046 -0.00107 -0.00062 1.93683 A13 2.12755 -0.00007 -0.00056 0.00000 -0.00055 2.12700 A14 2.08035 0.00005 0.00034 -0.00002 0.00032 2.08068 A15 2.07528 0.00002 0.00022 0.00002 0.00023 2.07551 A16 2.10163 -0.00002 -0.00018 0.00005 -0.00013 2.10150 A17 2.08610 -0.00008 -0.00072 -0.00007 -0.00079 2.08531 A18 2.09540 0.00010 0.00089 0.00003 0.00092 2.09633 A19 2.10038 -0.00001 -0.00001 -0.00006 -0.00007 2.10031 A20 2.08839 0.00003 0.00007 0.00011 0.00018 2.08857 A21 2.09441 -0.00002 -0.00006 -0.00004 -0.00011 2.09431 A22 2.08712 0.00003 0.00008 0.00006 0.00014 2.08726 A23 2.09803 -0.00001 -0.00005 -0.00001 -0.00006 2.09797 A24 2.09801 -0.00002 -0.00003 -0.00006 -0.00009 2.09792 A25 2.09403 0.00000 0.00004 -0.00002 0.00002 2.09405 A26 2.09786 -0.00002 -0.00004 -0.00008 -0.00012 2.09774 A27 2.09124 0.00002 0.00000 0.00010 0.00010 2.09133 A28 2.10780 -0.00003 -0.00016 -0.00005 -0.00021 2.10760 A29 2.08790 -0.00000 -0.00012 0.00007 -0.00006 2.08785 A30 2.08746 0.00003 0.00028 -0.00002 0.00026 2.08773 A31 1.86690 0.00020 0.00167 -0.00011 0.00160 1.86850 A32 1.82653 0.00003 -0.00053 0.00097 0.00046 1.82699 A33 1.89615 0.00007 0.00031 -0.00034 -0.00004 1.89611 A34 1.94838 -0.00009 -0.00030 -0.00022 -0.00052 1.94786 A35 1.90743 0.00001 0.00054 -0.00054 -0.00000 1.90742 A36 1.91988 0.00001 0.00006 0.00022 0.00027 1.92015 A37 1.96039 -0.00002 -0.00008 -0.00005 -0.00012 1.96026 A38 1.92158 0.00022 0.00106 -0.00006 0.00107 1.92266 A39 1.92134 0.00000 0.00031 -0.00020 0.00011 1.92145 A40 1.92302 -0.00005 -0.00091 0.00021 -0.00069 1.92233 A41 1.92040 -0.00005 0.00028 -0.00048 -0.00020 1.92020 A42 1.90118 0.00002 -0.00021 0.00030 0.00010 1.90127 A43 1.89411 0.00004 0.00047 0.00003 0.00050 1.89461 A44 1.90336 0.00004 0.00007 0.00014 0.00021 1.90357 A45 1.92316 0.00000 0.00048 -0.00031 0.00017 1.92332 A46 1.91481 0.00002 0.00019 0.00017 0.00037 1.91517 A47 1.94402 -0.00009 -0.00059 -0.00016 -0.00075 1.94328 A48 1.89736 0.00001 0.00045 -0.00003 0.00042 1.89777 A49 1.89690 0.00002 -0.00033 0.00007 -0.00025 1.89665 A50 1.88662 0.00003 -0.00020 0.00026 0.00007 1.88668 A51 2.08090 0.00026 0.00074 0.00065 0.00139 2.08229 A52 2.13010 -0.00021 -0.00070 -0.00061 -0.00130 2.12880 A53 2.07218 -0.00005 -0.00005 -0.00004 -0.00009 2.07209 A54 2.10918 -0.00001 -0.00008 -0.00003 -0.00012 2.10906 A55 2.08708 0.00008 0.00004 0.00043 0.00047 2.08754 A56 2.08691 -0.00006 0.00004 -0.00039 -0.00034 2.08657 A57 2.09479 0.00004 0.00012 0.00005 0.00017 2.09495 A58 2.09146 -0.00003 -0.00010 -0.00006 -0.00015 2.09131 A59 2.09690 -0.00002 -0.00002 0.00000 -0.00002 2.09688 A60 2.08597 -0.00000 -0.00000 -0.00001 -0.00001 2.08596 A61 2.09836 -0.00000 0.00006 -0.00005 0.00001 2.09837 A62 2.09881 0.00000 -0.00006 0.00006 -0.00000 2.09881 A63 2.09961 0.00001 0.00000 0.00000 0.00000 2.09961 A64 2.09468 -0.00002 -0.00011 -0.00001 -0.00012 2.09457 A65 2.08889 0.00001 0.00011 0.00001 0.00012 2.08900 A66 2.10453 0.00001 0.00000 0.00003 0.00003 2.10456 A67 2.08620 -0.00012 -0.00081 -0.00018 -0.00098 2.08521 A68 2.09234 0.00011 0.00081 0.00014 0.00095 2.09329 D1 1.67135 0.00002 0.00325 0.00149 0.00474 1.67609 D2 -2.48082 0.00004 0.00290 0.00152 0.00441 -2.47641 D3 -0.34110 0.00006 0.00357 0.00112 0.00467 -0.33643 D4 -2.47843 -0.00002 0.00441 -0.00032 0.00408 -2.47435 D5 -0.34742 -0.00000 0.00405 -0.00030 0.00376 -0.34366 D6 1.79230 0.00002 0.00473 -0.00070 0.00402 1.79632 D7 -0.34257 0.00004 0.00446 0.00074 0.00519 -0.33737 D8 1.78845 0.00005 0.00411 0.00076 0.00487 1.79331 D9 -2.35502 0.00007 0.00478 0.00036 0.00513 -2.34989 D10 -0.02029 0.00005 -0.00255 -0.00043 -0.00300 -0.02329 D11 -2.22710 -0.00014 -0.00334 -0.00071 -0.00407 -2.23117 D12 1.97948 -0.00008 -0.00321 -0.00061 -0.00384 1.97564 D13 1.63328 0.00005 -0.00221 0.00055 -0.00166 1.63162 D14 -1.50825 0.00001 -0.00483 0.00024 -0.00460 -1.51285 D15 -2.58803 -0.00005 -0.00176 -0.00028 -0.00203 -2.59007 D16 0.55362 -0.00009 -0.00439 -0.00059 -0.00497 0.54865 D17 -0.50121 -0.00001 -0.00230 -0.00009 -0.00239 -0.50361 D18 2.64044 -0.00005 -0.00493 -0.00040 -0.00533 2.63511 D19 1.48827 0.00001 0.00468 0.00067 0.00535 1.49362 D20 -1.65097 -0.00003 0.00321 -0.00047 0.00274 -1.64822 D21 -2.67195 0.00005 0.00435 0.00067 0.00502 -2.66693 D22 0.47200 0.00001 0.00288 -0.00047 0.00242 0.47441 D23 -0.57739 0.00004 0.00431 0.00023 0.00455 -0.57284 D24 2.56655 0.00000 0.00285 -0.00091 0.00195 2.56850 D25 0.58789 -0.00010 -0.00284 -0.00169 -0.00452 0.58337 D26 -1.39441 0.00003 -0.00235 -0.00156 -0.00391 -1.39831 D27 2.80955 0.00014 -0.00217 -0.00070 -0.00287 2.80668 D28 -3.13309 -0.00002 -0.00017 -0.00124 -0.00140 -3.13450 D29 0.01979 -0.00003 -0.00030 -0.00154 -0.00184 0.01795 D30 0.00615 0.00002 0.00129 -0.00010 0.00119 0.00734 D31 -3.12415 0.00001 0.00116 -0.00040 0.00076 -3.12339 D32 3.12315 0.00002 0.00044 0.00112 0.00156 3.12471 D33 -0.02483 0.00003 0.00031 0.00119 0.00150 -0.02333 D34 -0.01616 -0.00002 -0.00098 0.00002 -0.00096 -0.01712 D35 3.11905 -0.00001 -0.00111 0.00008 -0.00103 3.11802 D36 0.00632 -0.00001 -0.00055 -0.00007 -0.00062 0.00570 D37 -3.13576 -0.00001 -0.00073 0.00017 -0.00056 -3.13632 D38 3.13657 -0.00000 -0.00043 0.00023 -0.00020 3.13637 D39 -0.00552 -0.00000 -0.00061 0.00047 -0.00014 -0.00565 D40 -0.00892 -0.00000 -0.00051 0.00032 -0.00019 -0.00911 D41 3.14050 -0.00000 -0.00004 0.00006 0.00002 3.14053 D42 3.13317 -0.00000 -0.00034 0.00009 -0.00026 3.13291 D43 -0.00059 -0.00000 0.00013 -0.00018 -0.00004 -0.00064 D44 -0.00101 0.00001 0.00083 -0.00041 0.00042 -0.00059 D45 -3.13077 0.00001 0.00056 -0.00005 0.00051 -3.13026 D46 3.13275 0.00000 0.00035 -0.00014 0.00021 3.13296 D47 0.00299 0.00000 0.00009 0.00021 0.00030 0.00329 D48 0.01368 0.00000 -0.00008 0.00024 0.00016 0.01384 D49 -3.12153 0.00000 0.00006 0.00017 0.00023 -3.12130 D50 -3.13970 0.00000 0.00018 -0.00011 0.00007 -3.13963 D51 0.00828 -0.00000 0.00032 -0.00018 0.00014 0.00841 D52 -0.61354 0.00006 0.00133 0.00119 0.00254 -0.61101 D53 -2.64944 0.00000 0.00084 0.00147 0.00232 -2.64712 D54 1.46250 0.00004 0.00093 0.00192 0.00286 1.46536 D55 0.37781 -0.00013 0.00068 -0.00039 0.00030 0.37812 D56 2.40592 -0.00003 0.00101 -0.00053 0.00049 2.40641 D57 -1.71739 -0.00004 0.00130 -0.00080 0.00051 -1.71687 D58 -1.13389 0.00005 -0.00097 -0.00059 -0.00155 -1.13544 D59 0.96327 0.00004 -0.00160 -0.00021 -0.00180 0.96147 D60 3.06255 0.00003 -0.00192 -0.00020 -0.00211 3.06044 D61 -3.11717 -0.00003 -0.00079 -0.00128 -0.00207 -3.11924 D62 -1.02001 -0.00003 -0.00142 -0.00089 -0.00232 -1.02233 D63 1.07926 -0.00004 -0.00174 -0.00089 -0.00263 1.07663 D64 1.03022 -0.00003 -0.00118 -0.00115 -0.00233 1.02789 D65 3.12738 -0.00004 -0.00181 -0.00077 -0.00258 3.12480 D66 -1.05653 -0.00005 -0.00213 -0.00076 -0.00289 -1.05942 D67 1.10358 -0.00001 -0.00008 -0.00127 -0.00136 1.10222 D68 -3.09122 0.00002 0.00089 -0.00140 -0.00051 -3.09173 D69 -1.00304 0.00002 0.00040 -0.00106 -0.00066 -1.00371 D70 3.12325 -0.00003 -0.00087 -0.00007 -0.00093 3.12232 D71 -1.07154 0.00000 0.00010 -0.00019 -0.00009 -1.07163 D72 1.01663 0.00000 -0.00039 0.00015 -0.00024 1.01639 D73 -1.03121 -0.00002 -0.00020 -0.00063 -0.00083 -1.03204 D74 1.05718 0.00001 0.00077 -0.00075 0.00002 1.05720 D75 -3.13783 0.00001 0.00028 -0.00041 -0.00014 -3.13796 D76 -3.12544 -0.00001 -0.00170 0.00061 -0.00109 -3.12653 D77 0.02213 -0.00003 -0.00164 -0.00055 -0.00220 0.01994 D78 0.01609 0.00003 0.00084 0.00091 0.00175 0.01784 D79 -3.11952 0.00001 0.00090 -0.00025 0.00064 -3.11888 D80 3.12968 0.00002 0.00102 0.00041 0.00143 3.13111 D81 -0.02846 0.00001 0.00135 -0.00061 0.00074 -0.02772 D82 -0.01185 -0.00002 -0.00159 0.00010 -0.00149 -0.01334 D83 3.11319 -0.00003 -0.00125 -0.00092 -0.00218 3.11102 D84 -0.00899 -0.00002 0.00047 -0.00153 -0.00106 -0.01005 D85 -3.14119 -0.00001 0.00007 -0.00048 -0.00041 3.14158 D86 3.12662 0.00000 0.00041 -0.00037 0.00005 3.12667 D87 -0.00558 0.00001 0.00002 0.00068 0.00070 -0.00488 D88 -0.00258 0.00000 -0.00105 0.00112 0.00008 -0.00250 D89 -3.13432 0.00001 -0.00072 0.00087 0.00015 -3.13417 D90 3.12960 -0.00001 -0.00065 0.00007 -0.00058 3.12902 D91 -0.00215 -0.00001 -0.00032 -0.00019 -0.00051 -0.00266 D92 0.00676 0.00000 0.00031 -0.00013 0.00018 0.00694 D93 -3.13091 0.00001 0.00021 0.00016 0.00037 -3.13054 D94 3.13850 -0.00000 -0.00002 0.00013 0.00011 3.13861 D95 0.00083 0.00001 -0.00011 0.00042 0.00030 0.00114 D96 0.00055 0.00001 0.00103 -0.00049 0.00054 0.00109 D97 -3.12444 0.00002 0.00071 0.00054 0.00125 -3.12319 D98 3.13823 0.00000 0.00112 -0.00077 0.00035 3.13858 D99 0.01324 0.00002 0.00080 0.00026 0.00106 0.01430 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.035143 0.001800 NO RMS Displacement 0.007119 0.001200 NO Predicted change in Energy=-2.150229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023409 0.004309 0.009040 2 6 0 -0.033997 -0.005207 1.584995 3 1 0 1.011060 0.006697 1.913348 4 6 0 -0.757907 1.104709 2.299771 5 6 0 -2.127710 1.043971 2.558563 6 6 0 -2.767403 2.090748 3.213876 7 6 0 -2.048683 3.214527 3.613104 8 6 0 -0.681780 3.280667 3.362342 9 6 0 -0.041493 2.227281 2.716861 10 1 0 1.028023 2.276711 2.541179 11 1 0 -0.111019 4.146002 3.678185 12 1 0 -2.549466 4.029262 4.122644 13 1 0 -3.830909 2.028824 3.413099 14 1 0 -2.688776 0.170455 2.254318 15 8 0 -0.613364 -1.270878 1.889355 16 6 0 -0.198448 -2.175631 0.871626 17 8 0 -0.149219 -1.380541 -0.324523 18 6 0 -1.258206 -3.249423 0.716147 19 1 0 -1.322444 -3.847200 1.626568 20 1 0 -2.228980 -2.793415 0.523301 21 1 0 -1.002860 -3.908539 -0.114484 22 6 0 1.181967 -2.761185 1.167788 23 1 0 1.152471 -3.349699 2.086464 24 1 0 1.491196 -3.409195 0.346274 25 1 0 1.930499 -1.975861 1.280098 26 6 0 -1.084307 0.825338 -0.689829 27 6 0 -0.796859 2.140355 -1.060411 28 6 0 -1.754494 2.929732 -1.688523 29 6 0 -3.014443 2.407659 -1.966258 30 6 0 -3.304862 1.092883 -1.613750 31 6 0 -2.346184 0.307641 -0.980729 32 1 0 -2.572367 -0.718805 -0.724706 33 1 0 -4.280071 0.674940 -1.835509 34 1 0 -3.760621 3.017612 -2.461664 35 1 0 -1.513612 3.948435 -1.969058 36 1 0 0.187240 2.550719 -0.860184 37 1 0 0.956496 0.363874 -0.319148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576019 0.000000 3 H 2.167146 1.095492 0.000000 4 C 2.645339 1.505611 2.117592 0.000000 5 C 3.465407 2.536187 3.368103 1.395358 0.000000 6 C 4.706772 3.810222 4.506820 2.417837 1.390821 7 C 5.234167 4.305679 4.747775 2.800406 2.414459 8 C 4.734196 3.791511 3.960325 2.422735 2.782011 9 C 3.503459 2.503034 2.585439 1.395486 2.403660 10 H 3.561046 2.692457 2.355297 2.149747 3.388008 11 H 5.533889 4.649722 4.637624 3.401169 3.865642 12 H 6.285136 5.389265 5.808559 3.884013 3.396496 13 H 5.493936 4.679293 5.457373 3.396591 2.145007 14 H 3.488991 2.743483 3.719121 2.145495 1.081845 15 O 2.347283 1.424860 2.066768 2.415109 2.845982 16 C 2.350922 2.290563 2.703822 3.621219 4.115051 17 O 1.430001 2.356073 2.877280 3.665227 4.254982 18 C 3.551267 3.574706 4.145501 4.660111 4.752238 19 H 4.374702 4.052498 4.514423 5.029246 5.043870 20 H 3.599482 3.703950 4.502301 4.529379 4.344891 21 H 4.035463 4.366111 4.847375 5.569675 5.739148 22 C 3.231654 3.041060 2.871627 4.470977 5.231389 23 H 4.116766 3.583965 3.363832 4.851474 5.503345 24 H 3.749636 3.930366 3.788743 5.408322 6.149910 25 H 3.058500 2.799229 2.275282 4.213925 5.217558 26 C 1.512617 2.639655 3.440533 3.020314 3.418851 27 C 2.510904 3.490496 4.082194 3.516376 4.008764 28 C 3.799536 4.721218 5.400546 4.497820 4.661879 29 C 4.315573 5.226507 6.084458 4.998863 4.808320 30 C 3.819211 4.704926 5.678680 4.669343 4.335467 31 C 2.543017 3.468000 4.442672 3.730901 3.621671 32 H 2.749266 3.505319 4.508506 3.970507 3.752993 33 H 4.687352 5.494688 6.518937 5.448934 4.906803 34 H 5.399177 6.276990 7.139697 5.945313 5.635985 35 H 4.657221 5.518319 6.081475 5.184667 5.414091 36 H 2.698912 3.544094 3.852688 3.601328 4.395124 37 H 1.094170 2.177856 2.261545 3.216636 4.272713 6 7 8 9 10 6 C 0.000000 7 C 1.392415 0.000000 8 C 2.405779 1.391287 0.000000 9 C 2.774212 2.409713 1.391487 0.000000 10 H 3.859062 3.390375 2.146081 1.084975 0.000000 11 H 3.390579 2.150912 1.083665 2.147200 2.466668 12 H 2.152020 1.083608 2.150976 3.393123 4.286127 13 H 1.083776 2.149935 3.389203 3.857954 4.942763 14 H 2.148129 3.394464 3.863828 3.384167 4.281728 15 O 4.206516 5.015009 4.784448 3.639907 3.962880 16 C 5.503422 6.323992 6.017348 4.776522 4.910701 17 O 5.605801 6.342516 5.966863 4.719958 4.793082 18 C 6.085536 7.127402 7.069420 5.956302 6.252659 19 H 6.314007 7.371685 7.364093 6.303087 6.622953 20 H 5.602155 6.758310 6.881021 5.899508 6.355004 21 H 7.083998 8.107202 7.992252 6.825616 7.030956 22 C 6.582192 7.219820 6.692802 5.364818 5.224012 23 H 6.799627 7.461037 6.996721 5.738088 5.646126 24 H 7.523841 8.190031 7.653284 6.303863 6.112419 25 H 6.507463 6.943841 6.228228 4.859983 4.526495 26 C 4.435424 5.015324 4.755078 3.828635 4.124055 27 C 4.706913 4.956072 4.568840 3.853040 4.039831 28 C 5.075765 5.317415 5.175433 4.778621 5.104822 29 C 5.195695 5.719528 5.881959 5.550006 6.056043 30 C 4.958888 5.779218 6.035599 5.539913 6.118723 31 C 4.577293 5.444428 5.520090 4.761176 5.259881 32 H 4.841906 5.878940 6.022795 5.189328 5.709809 33 H 5.457927 6.412174 6.837775 6.410880 7.063776 34 H 5.835864 6.314452 6.592989 6.424457 6.964802 35 H 5.646751 5.655568 5.437066 5.204550 5.440295 36 H 5.053657 5.044829 4.372385 3.598914 3.514437 37 H 5.415882 5.711386 4.974435 3.699408 3.441734 11 12 13 14 15 11 H 0.000000 12 H 2.481369 0.000000 13 H 4.288390 2.479375 0.000000 14 H 4.947443 4.289573 2.469975 0.000000 15 O 5.726680 6.068571 4.854115 2.553033 0.000000 16 C 6.917186 7.388985 6.109935 3.690216 1.423554 17 O 6.823914 7.403002 6.256870 3.937685 2.264666 18 C 8.048728 8.139461 6.461598 4.013486 2.388907 19 H 8.340742 8.353121 6.634135 4.289812 2.685012 20 H 7.911672 7.720550 5.845605 3.462998 2.606614 21 H 8.947365 9.129837 7.462840 5.009164 3.335315 22 C 7.462114 8.292462 7.287972 4.975712 2.442311 23 H 7.766307 8.502907 7.451345 5.212949 2.734688 24 H 8.411286 9.269226 8.203796 5.824663 3.373821 25 H 6.884462 8.013216 7.333554 5.185891 2.709138 26 C 5.572580 5.964202 5.081950 3.416313 3.356799 27 C 5.191078 5.788234 5.406495 4.295030 4.513458 28 C 5.742985 5.967462 5.581190 4.902294 5.634582 29 C 6.581143 6.318269 5.454137 4.787943 5.844875 30 C 6.893965 6.488386 5.140226 4.023976 5.010317 31 C 6.436960 6.319509 4.946979 3.256029 3.705641 32 H 7.007855 6.785386 5.123946 3.111096 3.312973 33 H 7.734991 7.053088 5.438992 4.417399 5.577236 34 H 7.231224 6.770778 5.957808 5.612098 6.872244 35 H 5.822169 6.179673 6.166229 5.787145 6.552788 36 H 4.819822 5.874029 5.888875 4.861815 4.775514 37 H 5.605600 6.742132 6.294519 4.466335 3.164547 16 17 18 19 20 16 C 0.000000 17 O 1.437138 0.000000 18 C 1.516671 2.409475 0.000000 19 H 2.151151 3.356729 1.091023 0.000000 20 H 2.150825 2.653380 1.089741 1.774674 0.000000 21 H 2.149991 2.676489 1.090680 1.771203 1.775849 22 C 1.528440 2.430068 2.529189 2.768028 3.471449 23 H 2.163157 3.374143 2.774741 2.565973 3.766582 24 H 2.156982 2.693765 2.778767 3.122111 3.774948 25 H 2.176964 2.693407 3.479632 3.768765 4.306088 26 C 3.496956 2.423580 4.314010 5.220634 3.984637 27 C 4.766403 3.654815 5.693743 6.583838 5.375984 28 C 5.919491 4.797484 6.649112 7.556673 6.154000 29 C 6.081937 5.025460 6.502479 7.409083 5.819452 30 C 5.148795 4.211652 5.335995 6.231698 4.563751 31 C 3.769699 2.847318 4.088495 5.010864 3.448535 32 H 3.210313 2.543558 3.194856 4.108242 2.445290 33 H 5.666920 4.855102 5.571646 6.417421 4.669095 34 H 7.125284 6.078926 7.458973 8.353681 6.709990 35 H 6.877742 5.741432 7.686658 8.587026 7.223306 36 H 5.048396 3.981826 6.181891 7.028261 6.025937 37 H 3.033302 2.065337 4.362643 5.168416 4.563491 21 22 23 24 25 21 H 0.000000 22 C 2.781027 0.000000 23 H 3.130803 1.091414 0.000000 24 H 2.584948 1.091066 1.773848 0.000000 25 H 3.779510 1.090710 1.772846 1.766200 0.000000 26 C 4.769407 4.631402 5.490165 5.063398 4.562497 27 C 6.125874 5.736351 6.621435 6.165344 5.464402 28 C 7.057230 7.011979 7.882400 7.406544 6.815917 29 C 6.882578 7.358603 8.181375 7.712611 7.362507 30 C 5.706245 6.536240 7.300407 6.863860 6.723135 31 C 4.508999 5.146035 5.918142 5.504661 5.349368 32 H 3.606955 4.674171 5.357117 4.989764 5.086770 33 H 5.891546 7.117626 7.816144 7.399179 7.436728 34 H 7.815757 8.425947 9.239404 8.761846 8.445377 35 H 8.089027 7.881939 8.764589 8.277944 7.583944 36 H 6.610175 5.772216 6.665534 6.219036 5.301856 37 H 4.704729 3.468113 4.428995 3.868428 2.996769 26 27 28 29 30 26 C 0.000000 27 C 1.396147 0.000000 28 C 2.423843 1.390937 0.000000 29 C 2.803290 2.410330 1.391822 0.000000 30 C 2.419933 2.773710 2.404839 1.391848 0.000000 31 C 1.394620 2.401166 2.779645 2.414106 1.391540 32 H 2.144741 3.382296 3.861306 3.392883 2.146896 33 H 3.398251 3.857588 3.388839 2.149703 1.083921 34 H 3.886916 3.393667 2.151747 1.083629 2.152035 35 H 3.402127 2.146748 1.083734 2.150929 3.389543 36 H 2.150068 1.084869 2.144791 3.390375 3.858488 37 H 2.124908 2.603769 3.975964 4.760083 4.512940 31 32 33 34 35 31 C 0.000000 32 H 1.081803 0.000000 33 H 2.146037 2.468332 0.000000 34 H 3.396725 4.288331 2.479921 0.000000 35 H 3.863334 4.944947 4.287995 2.481560 0.000000 36 H 3.385877 4.280604 4.942335 4.285829 2.464977 37 H 3.368761 3.713428 5.460563 5.820987 4.655397 36 37 36 H 0.000000 37 H 2.380497 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.918727 0.481559 -1.011051 2 6 0 -0.768856 -1.027414 -0.581658 3 1 0 -1.080728 -1.637203 -1.436640 4 6 0 0.585713 -1.510700 -0.136191 5 6 0 1.020143 -1.372552 1.182600 6 6 0 2.281171 -1.822446 1.559147 7 6 0 3.127119 -2.409897 0.622081 8 6 0 2.699518 -2.554940 -0.693897 9 6 0 1.433075 -2.114637 -1.066040 10 1 0 1.098354 -2.247810 -2.089465 11 1 0 3.345854 -3.020265 -1.428779 12 1 0 4.109545 -2.758758 0.917619 13 1 0 2.604481 -1.713534 2.587825 14 1 0 0.364001 -0.921077 1.914745 15 8 0 -1.725615 -1.154071 0.466576 16 6 0 -2.813071 -0.293296 0.145622 17 8 0 -2.203975 0.839187 -0.496133 18 6 0 -3.472311 0.156412 1.435372 19 1 0 -3.919900 -0.698013 1.945229 20 1 0 -2.734738 0.614527 2.093895 21 1 0 -4.257356 0.882313 1.220072 22 6 0 -3.800913 -0.965870 -0.807238 23 1 0 -4.250838 -1.838027 -0.329647 24 1 0 -4.592996 -0.263930 -1.072400 25 1 0 -3.309892 -1.285942 -1.727075 26 6 0 0.141051 1.450012 -0.534628 27 6 0 1.236698 1.722460 -1.355943 28 6 0 2.238729 2.593953 -0.942255 29 6 0 2.151515 3.216570 0.299482 30 6 0 1.055325 2.962300 1.118601 31 6 0 0.057290 2.085797 0.703810 32 1 0 -0.800581 1.905534 1.337736 33 1 0 0.974195 3.450746 2.082822 34 1 0 2.926909 3.901380 0.622053 35 1 0 3.081947 2.793598 -1.593105 36 1 0 1.305596 1.252177 -2.331149 37 1 0 -0.947941 0.519498 -2.104173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4640784 0.3606462 0.2508118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.7585732798 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.12D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.76D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001404 0.000325 -0.000518 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 7.93D-15 for 2616 1011. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1639 734. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -809.333127507 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000020291 -0.000186917 -0.000244040 2 6 -0.000017117 -0.000170874 0.000203576 3 1 -0.000035436 0.000027128 -0.000058423 4 6 0.000000004 0.000047753 0.000014709 5 6 -0.000030172 0.000043565 -0.000028760 6 6 -0.000008168 -0.000039368 -0.000020193 7 6 0.000030141 0.000006923 0.000005180 8 6 -0.000019088 0.000004695 0.000007092 9 6 -0.000004634 -0.000023152 -0.000017540 10 1 -0.000047794 0.000004073 -0.000000697 11 1 -0.000029469 -0.000026905 -0.000002058 12 1 0.000018364 -0.000030459 -0.000015748 13 1 0.000037410 0.000010547 0.000002423 14 1 0.000015475 0.000024707 -0.000018296 15 8 0.000195394 0.000114729 -0.000144219 16 6 -0.000023109 0.000157914 -0.000182289 17 8 -0.000006522 0.000002907 0.000313265 18 6 -0.000082858 -0.000107286 -0.000005826 19 1 0.000012005 0.000027931 -0.000060079 20 1 0.000046040 -0.000025742 0.000020241 21 1 0.000004379 0.000047811 0.000034850 22 6 0.000068454 -0.000076112 0.000037545 23 1 -0.000015805 0.000038341 -0.000053895 24 1 -0.000021593 0.000025488 0.000045578 25 1 -0.000049092 0.000010640 -0.000000690 26 6 0.000054570 0.000109522 -0.000022772 27 6 -0.000020160 -0.000034902 0.000088240 28 6 0.000012509 -0.000022338 -0.000007138 29 6 -0.000015043 -0.000005816 -0.000007656 30 6 0.000010205 0.000016251 0.000009909 31 6 -0.000056405 -0.000008557 0.000009084 32 1 0.000024263 0.000067981 0.000006021 33 1 0.000035468 0.000017189 -0.000000104 34 1 0.000032380 -0.000017533 0.000020900 35 1 -0.000004543 -0.000031172 0.000009903 36 1 -0.000037175 0.000011438 -0.000011049 37 1 -0.000052586 -0.000010397 0.000072958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313265 RMS 0.000068442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207060 RMS 0.000038991 Search for a local minimum. Step number 7 out of a maximum of 216 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= -4.57D-06 DEPred=-2.15D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 6.5876D-01 7.3442D-02 Trust test= 2.12D+00 RLast= 2.45D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00325 0.00455 0.00528 0.00727 Eigenvalues --- 0.01467 0.01502 0.01656 0.02097 0.02108 Eigenvalues --- 0.02122 0.02126 0.02128 0.02137 0.02139 Eigenvalues --- 0.02141 0.02144 0.02145 0.02148 0.02149 Eigenvalues --- 0.02153 0.02154 0.02168 0.02185 0.04200 Eigenvalues --- 0.04616 0.04953 0.05178 0.05508 0.05635 Eigenvalues --- 0.05743 0.05764 0.05916 0.07898 0.08527 Eigenvalues --- 0.09210 0.10176 0.14141 0.14672 0.15194 Eigenvalues --- 0.15988 0.15991 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16044 0.16177 Eigenvalues --- 0.19031 0.20375 0.20706 0.21989 0.21999 Eigenvalues --- 0.22007 0.22018 0.23000 0.23556 0.23776 Eigenvalues --- 0.25096 0.25394 0.29009 0.30104 0.30938 Eigenvalues --- 0.31848 0.33582 0.33908 0.34214 0.34290 Eigenvalues --- 0.34319 0.34345 0.34473 0.34617 0.34996 Eigenvalues --- 0.35083 0.35142 0.35170 0.35176 0.35181 Eigenvalues --- 0.35184 0.35210 0.35484 0.35653 0.36746 Eigenvalues --- 0.37475 0.40738 0.41857 0.41900 0.41934 Eigenvalues --- 0.41985 0.44314 0.45690 0.45803 0.46038 Eigenvalues --- 0.46238 0.46310 0.46391 0.46527 0.49881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.64816043D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67890 0.67665 -2.00000 1.35041 0.20567 RFO-DIIS coefs: 0.08837 Iteration 1 RMS(Cart)= 0.00668163 RMS(Int)= 0.00002633 Iteration 2 RMS(Cart)= 0.00002648 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97825 -0.00004 0.00014 0.00039 0.00053 2.97878 R2 2.70231 -0.00011 -0.00113 0.00035 -0.00075 2.70156 R3 2.85843 -0.00001 0.00081 -0.00049 0.00033 2.85876 R4 2.06768 -0.00007 -0.00026 -0.00001 -0.00027 2.06741 R5 2.07018 -0.00005 -0.00010 -0.00008 -0.00018 2.07000 R6 2.84519 0.00000 0.00002 0.00003 0.00005 2.84524 R7 2.69259 -0.00019 -0.00060 -0.00003 -0.00066 2.69194 R8 2.63684 -0.00002 0.00018 -0.00012 0.00006 2.63690 R9 2.63709 -0.00006 -0.00033 0.00015 -0.00019 2.63690 R10 2.62827 -0.00006 -0.00027 0.00005 -0.00022 2.62805 R11 2.04439 -0.00002 -0.00013 0.00003 -0.00009 2.04430 R12 2.63128 -0.00002 0.00001 -0.00001 -0.00000 2.63128 R13 2.04804 -0.00004 -0.00012 -0.00001 -0.00013 2.04791 R14 2.62915 -0.00006 -0.00025 0.00006 -0.00018 2.62897 R15 2.04772 -0.00004 -0.00013 0.00000 -0.00013 2.04759 R16 2.62953 -0.00002 0.00002 -0.00000 0.00002 2.62955 R17 2.04783 -0.00004 -0.00012 -0.00001 -0.00013 2.04770 R18 2.05031 -0.00005 -0.00015 -0.00001 -0.00017 2.05014 R19 2.69013 -0.00007 -0.00089 0.00030 -0.00060 2.68953 R20 2.71580 -0.00021 -0.00037 -0.00049 -0.00084 2.71495 R21 2.86609 0.00006 0.00057 -0.00017 0.00039 2.86649 R22 2.88833 -0.00001 -0.00003 0.00017 0.00014 2.88848 R23 2.06174 -0.00006 -0.00023 -0.00003 -0.00026 2.06147 R24 2.05931 -0.00006 -0.00014 -0.00003 -0.00017 2.05914 R25 2.06109 -0.00006 -0.00024 0.00002 -0.00022 2.06087 R26 2.06247 -0.00006 -0.00027 0.00000 -0.00026 2.06221 R27 2.06182 -0.00006 -0.00020 -0.00001 -0.00021 2.06161 R28 2.06114 -0.00003 -0.00001 -0.00008 -0.00008 2.06106 R29 2.63834 -0.00008 0.00014 -0.00014 -0.00000 2.63834 R30 2.63545 -0.00002 -0.00032 0.00029 -0.00002 2.63543 R31 2.62849 -0.00005 -0.00045 0.00025 -0.00020 2.62829 R32 2.05010 -0.00003 -0.00022 0.00001 -0.00021 2.04989 R33 2.63016 -0.00004 0.00015 -0.00016 -0.00001 2.63016 R34 2.04796 -0.00003 -0.00011 -0.00000 -0.00011 2.04785 R35 2.63021 -0.00005 -0.00048 0.00024 -0.00024 2.62998 R36 2.04776 -0.00004 -0.00014 -0.00001 -0.00015 2.04761 R37 2.62963 -0.00004 0.00025 -0.00022 0.00003 2.62966 R38 2.04831 -0.00004 -0.00011 -0.00001 -0.00012 2.04819 R39 2.04431 -0.00007 -0.00032 0.00014 -0.00018 2.04413 A1 1.79960 -0.00004 -0.00054 0.00007 -0.00037 1.79923 A2 2.04944 -0.00013 -0.00073 0.00060 -0.00016 2.04927 A3 1.88381 0.00001 0.00022 -0.00085 -0.00064 1.88318 A4 1.93496 0.00014 0.00254 -0.00156 0.00094 1.93590 A5 1.90400 -0.00001 -0.00132 0.00154 0.00020 1.90420 A6 1.88722 0.00002 -0.00031 0.00031 0.00002 1.88724 A7 1.86842 0.00002 -0.00015 -0.00039 -0.00054 1.86788 A8 2.06406 -0.00012 0.00032 -0.00013 0.00016 2.06421 A9 1.79435 -0.00002 -0.00080 0.00058 -0.00017 1.79418 A10 1.88427 0.00005 0.00030 -0.00017 0.00013 1.88441 A11 1.91083 -0.00001 0.00021 0.00035 0.00056 1.91139 A12 1.93683 0.00009 0.00009 -0.00018 -0.00012 1.93672 A13 2.12700 -0.00003 -0.00038 0.00010 -0.00028 2.12672 A14 2.08068 0.00003 0.00026 -0.00005 0.00022 2.08089 A15 2.07551 0.00000 0.00011 -0.00005 0.00007 2.07558 A16 2.10150 0.00000 -0.00010 0.00010 -0.00000 2.10150 A17 2.08531 -0.00001 -0.00020 0.00002 -0.00018 2.08513 A18 2.09633 0.00001 0.00029 -0.00011 0.00018 2.09651 A19 2.10031 -0.00001 -0.00003 -0.00004 -0.00007 2.10024 A20 2.08857 0.00002 0.00017 0.00002 0.00019 2.08876 A21 2.09431 -0.00001 -0.00014 0.00002 -0.00012 2.09419 A22 2.08726 0.00001 0.00010 -0.00001 0.00009 2.08736 A23 2.09797 -0.00000 -0.00004 0.00000 -0.00004 2.09793 A24 2.09792 -0.00001 -0.00006 0.00001 -0.00005 2.09787 A25 2.09405 -0.00000 -0.00004 0.00002 -0.00002 2.09403 A26 2.09774 -0.00001 -0.00008 -0.00003 -0.00011 2.09763 A27 2.09133 0.00001 0.00011 0.00001 0.00012 2.09145 A28 2.10760 -0.00000 -0.00005 -0.00001 -0.00006 2.10753 A29 2.08785 0.00000 -0.00002 0.00004 0.00001 2.08786 A30 2.08773 0.00000 0.00008 -0.00003 0.00005 2.08778 A31 1.86850 0.00003 0.00062 0.00029 0.00100 1.86950 A32 1.82699 -0.00002 0.00077 -0.00069 0.00012 1.82711 A33 1.89611 0.00005 0.00027 -0.00002 0.00023 1.89634 A34 1.94786 -0.00003 -0.00059 0.00010 -0.00049 1.94737 A35 1.90742 -0.00000 0.00098 -0.00055 0.00041 1.90783 A36 1.92015 0.00004 -0.00092 0.00088 -0.00006 1.92009 A37 1.96026 -0.00002 -0.00039 0.00021 -0.00017 1.96009 A38 1.92266 0.00004 0.00083 -0.00006 0.00097 1.92363 A39 1.92145 0.00000 0.00008 -0.00006 0.00002 1.92147 A40 1.92233 0.00001 0.00007 -0.00004 0.00003 1.92236 A41 1.92020 -0.00003 -0.00039 -0.00003 -0.00042 1.91978 A42 1.90127 -0.00000 -0.00023 0.00024 0.00001 1.90128 A43 1.89461 0.00001 0.00017 -0.00005 0.00011 1.89472 A44 1.90357 0.00001 0.00031 -0.00006 0.00026 1.90383 A45 1.92332 -0.00002 -0.00007 -0.00014 -0.00021 1.92311 A46 1.91517 0.00001 0.00024 0.00008 0.00032 1.91550 A47 1.94328 -0.00006 -0.00084 0.00016 -0.00068 1.94259 A48 1.89777 0.00001 0.00022 -0.00007 0.00015 1.89792 A49 1.89665 0.00003 0.00019 -0.00007 0.00012 1.89677 A50 1.88668 0.00003 0.00029 0.00003 0.00033 1.88701 A51 2.08229 -0.00002 -0.00017 0.00045 0.00028 2.08257 A52 2.12880 0.00002 0.00020 -0.00036 -0.00016 2.12864 A53 2.07209 -0.00000 -0.00003 -0.00009 -0.00012 2.07198 A54 2.10906 -0.00000 -0.00009 0.00008 -0.00001 2.10906 A55 2.08754 0.00003 0.00047 -0.00004 0.00044 2.08798 A56 2.08657 -0.00002 -0.00038 -0.00004 -0.00043 2.08614 A57 2.09495 0.00001 0.00020 -0.00006 0.00014 2.09509 A58 2.09131 -0.00001 -0.00009 -0.00000 -0.00009 2.09122 A59 2.09688 -0.00001 -0.00011 0.00006 -0.00005 2.09683 A60 2.08596 -0.00001 -0.00012 0.00002 -0.00010 2.08586 A61 2.09837 -0.00000 -0.00002 -0.00000 -0.00002 2.09835 A62 2.09881 0.00001 0.00014 -0.00002 0.00012 2.09893 A63 2.09961 -0.00000 0.00002 -0.00000 0.00002 2.09963 A64 2.09457 -0.00000 -0.00000 -0.00003 -0.00003 2.09453 A65 2.08900 0.00001 -0.00002 0.00003 0.00001 2.08901 A66 2.10456 0.00000 0.00002 0.00004 0.00006 2.10462 A67 2.08521 -0.00002 -0.00064 0.00021 -0.00043 2.08478 A68 2.09329 0.00002 0.00062 -0.00026 0.00036 2.09365 D1 1.67609 -0.00002 -0.00707 0.00691 -0.00015 1.67593 D2 -2.47641 -0.00002 -0.00657 0.00626 -0.00031 -2.47672 D3 -0.33643 0.00000 -0.00689 0.00641 -0.00049 -0.33692 D4 -2.47435 0.00006 -0.00468 0.00533 0.00067 -2.47368 D5 -0.34366 0.00005 -0.00418 0.00469 0.00051 -0.34315 D6 1.79632 0.00008 -0.00450 0.00484 0.00033 1.79664 D7 -0.33737 0.00000 -0.00542 0.00548 0.00006 -0.33732 D8 1.79331 -0.00000 -0.00493 0.00484 -0.00010 1.79321 D9 -2.34989 0.00002 -0.00524 0.00498 -0.00028 -2.35017 D10 -0.02329 -0.00001 0.01009 -0.00782 0.00225 -0.02104 D11 -2.23117 0.00008 0.00987 -0.00771 0.00216 -2.22901 D12 1.97564 -0.00002 0.00954 -0.00811 0.00143 1.97707 D13 1.63162 -0.00002 -0.01803 0.00771 -0.01035 1.62127 D14 -1.51285 0.00000 -0.01892 0.00866 -0.01030 -1.52314 D15 -2.59007 -0.00005 -0.01726 0.00700 -0.01022 -2.60029 D16 0.54865 -0.00003 -0.01815 0.00794 -0.01017 0.53848 D17 -0.50361 0.00004 -0.01755 0.00816 -0.00940 -0.51301 D18 2.63511 0.00006 -0.01844 0.00910 -0.00935 2.62576 D19 1.49362 -0.00004 -0.00669 0.00247 -0.00421 1.48941 D20 -1.64822 -0.00002 -0.00640 0.00225 -0.00413 -1.65236 D21 -2.66693 -0.00006 -0.00642 0.00171 -0.00470 -2.67164 D22 0.47441 -0.00004 -0.00613 0.00149 -0.00463 0.46978 D23 -0.57284 0.00000 -0.00592 0.00193 -0.00400 -0.57684 D24 2.56850 0.00002 -0.00562 0.00171 -0.00393 2.56457 D25 0.58337 0.00001 0.00155 -0.00282 -0.00124 0.58214 D26 -1.39831 0.00000 0.00202 -0.00280 -0.00077 -1.39908 D27 2.80668 -0.00010 0.00146 -0.00270 -0.00122 2.80545 D28 -3.13450 0.00000 0.00038 -0.00080 -0.00042 -3.13492 D29 0.01795 -0.00000 0.00028 -0.00113 -0.00085 0.01709 D30 0.00734 -0.00002 0.00009 -0.00058 -0.00049 0.00685 D31 -3.12339 -0.00002 -0.00002 -0.00091 -0.00093 -3.12432 D32 3.12471 -0.00000 -0.00044 0.00095 0.00051 3.12522 D33 -0.02333 -0.00000 -0.00009 0.00059 0.00050 -0.02283 D34 -0.01712 0.00002 -0.00015 0.00073 0.00058 -0.01654 D35 3.11802 0.00002 0.00019 0.00038 0.00057 3.11859 D36 0.00570 0.00001 0.00000 0.00010 0.00010 0.00580 D37 -3.13632 0.00001 -0.00009 0.00018 0.00009 -3.13623 D38 3.13637 0.00001 0.00011 0.00043 0.00054 3.13690 D39 -0.00565 0.00001 0.00002 0.00051 0.00052 -0.00513 D40 -0.00911 0.00001 -0.00004 0.00025 0.00022 -0.00890 D41 3.14053 0.00000 -0.00008 0.00010 0.00002 3.14055 D42 3.13291 0.00001 0.00005 0.00017 0.00023 3.13314 D43 -0.00064 0.00000 0.00001 0.00002 0.00003 -0.00060 D44 -0.00059 -0.00001 -0.00002 -0.00011 -0.00013 -0.00072 D45 -3.13026 -0.00001 0.00011 -0.00023 -0.00012 -3.13038 D46 3.13296 -0.00000 0.00001 0.00005 0.00006 3.13302 D47 0.00329 -0.00000 0.00015 -0.00008 0.00007 0.00336 D48 0.01384 -0.00001 0.00012 -0.00039 -0.00027 0.01357 D49 -3.12130 -0.00000 -0.00023 -0.00004 -0.00026 -3.12156 D50 -3.13963 -0.00001 -0.00001 -0.00027 -0.00028 -3.13991 D51 0.00841 -0.00000 -0.00036 0.00009 -0.00027 0.00814 D52 -0.61101 -0.00002 0.00448 -0.00181 0.00267 -0.60834 D53 -2.64712 -0.00003 0.00284 -0.00081 0.00203 -2.64509 D54 1.46536 -0.00001 0.00354 -0.00113 0.00241 1.46778 D55 0.37812 0.00000 -0.00955 0.00630 -0.00322 0.37489 D56 2.40641 0.00005 -0.00838 0.00567 -0.00270 2.40371 D57 -1.71687 0.00004 -0.00882 0.00613 -0.00268 -1.71955 D58 -1.13544 -0.00000 -0.00328 0.00028 -0.00299 -1.13843 D59 0.96147 0.00000 -0.00347 0.00051 -0.00295 0.95852 D60 3.06044 0.00000 -0.00329 0.00039 -0.00288 3.05756 D61 -3.11924 -0.00000 -0.00485 0.00139 -0.00347 -3.12271 D62 -1.02233 0.00001 -0.00504 0.00163 -0.00343 -1.02576 D63 1.07663 0.00001 -0.00485 0.00151 -0.00336 1.07327 D64 1.02789 -0.00003 -0.00411 0.00053 -0.00357 1.02432 D65 3.12480 -0.00002 -0.00430 0.00077 -0.00353 3.12128 D66 -1.05942 -0.00002 -0.00411 0.00065 -0.00346 -1.06288 D67 1.10222 0.00001 0.00072 -0.00105 -0.00036 1.10186 D68 -3.09173 0.00001 0.00109 -0.00117 -0.00010 -3.09183 D69 -1.00371 0.00002 0.00108 -0.00098 0.00008 -1.00362 D70 3.12232 -0.00002 0.00075 -0.00131 -0.00054 3.12178 D71 -1.07163 -0.00001 0.00113 -0.00143 -0.00029 -1.07191 D72 1.01639 -0.00000 0.00112 -0.00124 -0.00010 1.01629 D73 -1.03204 -0.00001 0.00108 -0.00126 -0.00017 -1.03221 D74 1.05720 -0.00001 0.00146 -0.00138 0.00008 1.05728 D75 -3.13796 0.00000 0.00145 -0.00118 0.00027 -3.13770 D76 -3.12653 -0.00000 -0.00080 0.00062 -0.00018 -3.12670 D77 0.01994 0.00001 -0.00125 0.00071 -0.00054 0.01939 D78 0.01784 -0.00002 0.00006 -0.00029 -0.00022 0.01762 D79 -3.11888 -0.00001 -0.00039 -0.00020 -0.00059 -3.11947 D80 3.13111 -0.00001 0.00068 -0.00055 0.00013 3.13124 D81 -0.02772 -0.00000 0.00053 -0.00076 -0.00023 -0.02795 D82 -0.01334 0.00002 -0.00020 0.00039 0.00018 -0.01316 D83 3.11102 0.00002 -0.00035 0.00017 -0.00018 3.11083 D84 -0.01005 0.00001 -0.00001 0.00008 0.00007 -0.00998 D85 3.14158 0.00001 -0.00001 0.00002 0.00001 -3.14159 D86 3.12667 0.00000 0.00044 -0.00000 0.00044 3.12711 D87 -0.00488 -0.00000 0.00045 -0.00006 0.00039 -0.00449 D88 -0.00250 0.00000 0.00010 0.00002 0.00013 -0.00237 D89 -3.13417 -0.00000 -0.00001 -0.00004 -0.00005 -3.13422 D90 3.12902 0.00001 0.00010 0.00009 0.00018 3.12920 D91 -0.00266 0.00000 -0.00001 0.00002 0.00001 -0.00265 D92 0.00694 -0.00001 -0.00024 0.00008 -0.00017 0.00677 D93 -3.13054 -0.00000 0.00016 -0.00003 0.00013 -3.13041 D94 3.13861 -0.00000 -0.00013 0.00014 0.00001 3.13862 D95 0.00114 0.00000 0.00027 0.00004 0.00030 0.00144 D96 0.00109 -0.00000 0.00030 -0.00028 0.00001 0.00110 D97 -3.12319 -0.00001 0.00046 -0.00008 0.00038 -3.12280 D98 3.13858 -0.00001 -0.00010 -0.00018 -0.00028 3.13830 D99 0.01430 -0.00001 0.00006 0.00003 0.00009 0.01439 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.031309 0.001800 NO RMS Displacement 0.006681 0.001200 NO Predicted change in Energy=-1.040730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023184 0.003737 0.007704 2 6 0 -0.031833 -0.004016 1.583961 3 1 0 1.013705 0.008847 1.910427 4 6 0 -0.755267 1.106335 2.298599 5 6 0 -2.125672 1.047161 2.554710 6 6 0 -2.765063 2.093780 3.210320 7 6 0 -2.045445 3.215948 3.612446 8 6 0 -0.678140 3.280705 3.364068 9 6 0 -0.038134 2.227414 2.718133 10 1 0 1.031605 2.275774 2.544063 11 1 0 -0.106936 4.144850 3.682129 12 1 0 -2.545971 4.030587 4.122243 13 1 0 -3.828944 2.033224 3.407587 14 1 0 -2.687291 0.175038 2.247677 15 8 0 -0.610424 -1.269210 1.890147 16 6 0 -0.198673 -2.175299 0.872766 17 8 0 -0.148393 -1.381314 -0.323538 18 6 0 -1.260753 -3.247341 0.719031 19 1 0 -1.323026 -3.846334 1.628624 20 1 0 -2.231346 -2.789589 0.529952 21 1 0 -1.008688 -3.905349 -0.113325 22 6 0 1.180773 -2.763497 1.168587 23 1 0 1.150475 -3.350806 2.087842 24 1 0 1.488404 -3.412874 0.347697 25 1 0 1.930424 -1.979144 1.279792 26 6 0 -1.085070 0.824257 -0.690636 27 6 0 -0.802577 2.142926 -1.051933 28 6 0 -1.761344 2.931316 -1.679324 29 6 0 -3.017542 2.404905 -1.965711 30 6 0 -3.303026 1.086767 -1.622337 31 6 0 -2.343212 0.302340 -0.989994 32 1 0 -2.565001 -0.726756 -0.741274 33 1 0 -4.275116 0.665433 -1.850942 34 1 0 -3.764457 3.014276 -2.460552 35 1 0 -1.524255 3.952831 -1.952550 36 1 0 0.178248 2.557403 -0.844832 37 1 0 0.956205 0.363449 -0.321385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576300 0.000000 3 H 2.166915 1.095397 0.000000 4 C 2.645727 1.505638 2.117645 0.000000 5 C 3.463586 2.536038 3.368811 1.395387 0.000000 6 C 4.705627 3.810031 4.507300 2.417759 1.390703 7 C 5.234693 4.305526 4.747712 2.800218 2.414308 8 C 4.736314 3.791555 3.959857 2.422614 2.781929 9 C 3.505908 2.503131 2.584723 1.395387 2.403648 10 H 3.564807 2.692608 2.353885 2.149593 3.387920 11 H 5.536898 4.649843 4.636948 3.401038 3.865495 12 H 6.285651 5.389043 5.808427 3.883754 3.396269 13 H 5.491979 4.679104 5.458099 3.396538 2.144960 14 H 3.484866 2.742998 3.720044 2.145373 1.081796 15 O 2.347091 1.424512 2.066793 2.414752 2.846611 16 C 2.351027 2.290874 2.705012 3.621038 4.114184 17 O 1.429603 2.355651 2.876390 3.665010 4.253403 18 C 3.550643 3.574564 4.146726 4.658868 4.749794 19 H 4.374931 4.053712 4.516873 5.029925 5.044618 20 H 3.598804 3.702460 4.501923 4.526052 4.339523 21 H 4.033214 4.365252 4.848358 5.567637 5.735278 22 C 3.233381 3.042645 2.874740 4.472224 5.232116 23 H 4.117938 3.585074 3.367113 4.852049 5.503928 24 H 3.751496 3.931893 3.791522 5.409559 6.150152 25 H 3.060492 2.800732 2.278197 4.215577 5.218798 26 C 1.512789 2.639912 3.440243 3.020574 3.415379 27 C 2.511257 3.485878 4.077836 3.507538 3.994891 28 C 3.799734 4.717670 5.397039 4.490726 4.648636 29 C 4.315803 5.226618 6.084118 4.998852 4.803448 30 C 3.819338 4.708594 5.681240 4.676024 4.339982 31 C 2.543048 3.472977 4.446062 3.739362 3.628638 32 H 2.748712 3.513689 4.514395 3.984493 3.768726 33 H 4.687359 5.500198 6.523084 5.459160 4.916869 34 H 5.399329 6.276994 7.139250 5.945165 5.630987 35 H 4.657376 5.512792 6.076087 5.173602 5.396297 36 H 2.699741 3.536105 3.845072 3.585834 4.375587 37 H 1.094028 2.177520 2.260538 3.216417 4.270522 6 7 8 9 10 6 C 0.000000 7 C 1.392415 0.000000 8 C 2.405759 1.391189 0.000000 9 C 2.774211 2.409625 1.391496 0.000000 10 H 3.858978 3.390222 2.146049 1.084887 0.000000 11 H 3.390448 2.150705 1.083598 2.147227 2.466763 12 H 2.151936 1.083538 2.150801 3.392964 4.285916 13 H 1.083709 2.149808 3.389051 3.857888 4.942615 14 H 2.148092 3.394363 3.863701 3.384023 4.281486 15 O 4.206545 5.014204 4.783174 3.638606 3.961158 16 C 5.502322 6.323129 6.017014 4.776509 4.911096 17 O 5.604587 6.342366 5.967704 4.720894 4.794770 18 C 6.082519 7.124724 7.067605 5.955178 6.252235 19 H 6.313967 7.371110 7.363581 6.303046 6.622878 20 H 5.596116 6.752985 6.877000 5.896494 6.353062 21 H 7.079619 8.103648 7.990050 6.824215 7.030703 22 C 6.582662 7.220437 6.693884 5.366193 5.225748 23 H 6.799626 7.460603 6.996394 5.738171 5.646297 24 H 7.523950 8.190724 7.654829 6.305722 6.115014 25 H 6.508705 6.945344 6.230155 4.862014 4.528861 26 C 4.433004 5.015878 4.758188 3.832054 4.129224 27 C 4.692608 4.944950 4.561917 3.847715 4.038942 28 C 5.061377 5.307029 5.170223 4.775203 5.105614 29 C 5.191517 5.720018 5.886117 5.553988 6.062205 30 C 4.965687 5.789462 6.047116 5.549799 6.128756 31 C 4.585832 5.455295 5.531815 4.771740 5.270046 32 H 4.859068 5.896586 6.039355 5.203813 5.722254 33 H 5.471454 6.428466 6.853774 6.424037 7.076055 34 H 5.831372 6.314822 6.597161 6.428330 6.970923 35 H 5.625914 5.637714 5.425319 5.196240 5.437322 36 H 5.032125 5.024522 4.355617 3.584750 3.506015 37 H 5.414317 5.711540 4.976347 3.701587 3.445789 11 12 13 14 15 11 H 0.000000 12 H 2.481058 0.000000 13 H 4.288087 2.479156 0.000000 14 H 4.947252 4.289432 2.470145 0.000000 15 O 5.725098 6.067656 4.854644 2.554810 0.000000 16 C 6.917024 7.387958 6.108670 3.688859 1.423236 17 O 6.825363 7.402839 6.255144 3.934385 2.264165 18 C 8.047095 8.136453 6.458196 4.010542 2.389025 19 H 8.339951 8.352222 6.634269 4.291372 2.686590 20 H 7.907957 7.714814 5.838889 3.456512 2.605585 21 H 8.945632 9.125917 7.457701 5.004158 3.334928 22 C 7.463334 8.292906 7.288273 4.976077 2.441707 23 H 7.765804 8.502204 7.451451 5.213978 2.733659 24 H 8.413248 9.269762 8.203481 5.824042 3.373355 25 H 6.886608 8.014644 7.334639 5.186578 2.707849 26 C 5.577111 5.964780 5.077980 3.409147 3.356834 27 C 5.186806 5.777091 5.390571 4.279271 4.509482 28 C 5.740637 5.956695 5.564010 4.886285 5.631177 29 C 6.587651 6.318893 5.446913 4.778496 5.844740 30 C 6.906824 6.499185 5.145143 4.023355 5.013809 31 C 6.449384 6.330554 4.953997 3.258392 3.710463 32 H 7.024323 6.803416 5.140825 3.124422 3.322500 33 H 7.752093 7.070583 5.451793 4.422709 5.582881 34 H 7.237969 6.771321 5.949931 5.602587 6.872027 35 H 5.813371 6.160606 6.142276 5.767694 6.547604 36 H 4.805694 5.853501 5.866466 4.842581 4.769180 37 H 5.608689 6.742327 6.292141 4.462135 3.163981 16 17 18 19 20 16 C 0.000000 17 O 1.436692 0.000000 18 C 1.516879 2.409637 0.000000 19 H 2.151244 3.356639 1.090885 0.000000 20 H 2.150961 2.655255 1.089651 1.774496 0.000000 21 H 2.149784 2.674892 1.090563 1.771067 1.775843 22 C 1.528516 2.429723 2.529280 2.766438 3.471469 23 H 2.162967 3.373531 2.774594 2.564105 3.765462 24 H 2.157202 2.693863 2.779057 3.119744 3.776009 25 H 2.176511 2.692498 3.479423 3.767362 4.305742 26 C 3.496750 2.424183 4.312300 5.220154 3.982922 27 C 4.766155 3.657702 5.692207 6.582362 5.373402 28 C 5.918836 4.799848 6.646690 7.554547 6.150654 29 C 6.081221 5.026351 6.499387 7.407336 5.816288 30 C 5.148167 4.210702 5.332670 6.230942 4.561467 31 C 3.769299 2.845362 4.085672 5.010932 3.447140 32 H 3.209814 2.538295 3.191693 4.109828 2.445940 33 H 5.666192 4.853038 5.567849 6.417029 4.667207 34 H 7.124431 6.079799 7.455610 8.351641 6.706593 35 H 6.877031 5.744543 7.684351 8.584420 7.219627 36 H 5.048830 3.986469 6.181541 7.027066 6.023828 37 H 3.033971 2.065028 4.362932 5.169111 4.563651 21 22 23 24 25 21 H 0.000000 22 C 2.782241 0.000000 23 H 3.132832 1.091274 0.000000 24 H 2.586608 1.090957 1.773740 0.000000 25 H 3.780134 1.090666 1.772772 1.766285 0.000000 26 C 4.765321 4.632789 5.490788 5.064995 4.564520 27 C 6.124140 5.739110 6.622212 6.170451 5.467879 28 C 7.053993 7.014096 7.882594 7.410696 6.818954 29 C 6.876491 7.359488 8.181190 7.713751 7.364479 30 C 5.697572 6.535920 7.300079 6.861895 6.723924 31 C 4.500461 5.145610 5.918142 5.502137 5.349865 32 H 3.594424 4.671907 5.356706 4.983089 5.085472 33 H 5.880553 7.116309 7.815449 7.394915 7.436666 34 H 7.809286 8.426661 9.238978 8.762823 8.447253 35 H 8.086998 7.884652 8.764820 8.283770 7.587566 36 H 6.611436 5.776755 6.667289 6.227587 5.307015 37 H 4.703906 3.471058 4.431457 3.871888 3.000102 26 27 28 29 30 26 C 0.000000 27 C 1.396147 0.000000 28 C 2.423747 1.390831 0.000000 29 C 2.803340 2.410331 1.391819 0.000000 30 C 2.419981 2.773640 2.404660 1.391723 0.000000 31 C 1.394609 2.401073 2.779435 2.414027 1.391555 32 H 2.144388 3.381970 3.860996 3.392836 2.147049 33 H 3.398225 3.857452 3.388618 2.149518 1.083856 34 H 3.886889 3.393552 2.151665 1.083551 2.151932 35 H 3.401953 2.146552 1.083678 2.150850 3.389305 36 H 2.150243 1.084758 2.144342 3.390089 3.858309 37 H 2.124969 2.606445 3.977815 4.760464 4.511841 31 32 33 34 35 31 C 0.000000 32 H 1.081707 0.000000 33 H 2.146001 2.468612 0.000000 34 H 3.396627 4.288348 2.479811 0.000000 35 H 3.863067 4.944580 4.287721 2.481423 0.000000 36 H 3.385874 4.280401 4.942091 4.285348 2.464300 37 H 3.367035 3.709952 5.458705 5.821304 4.658009 36 37 36 H 0.000000 37 H 2.385928 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.919432 0.479139 -1.012754 2 6 0 -0.767220 -1.029350 -0.581461 3 1 0 -1.077603 -1.640110 -1.436170 4 6 0 0.587880 -1.510081 -0.134756 5 6 0 1.023050 -1.365161 1.183095 6 6 0 2.284150 -1.813147 1.561234 7 6 0 3.129529 -2.405351 0.626649 8 6 0 2.701402 -2.556808 -0.688332 9 6 0 1.434811 -2.118263 -1.062080 10 1 0 1.099713 -2.256170 -2.084661 11 1 0 3.347447 -3.025751 -1.421069 12 1 0 4.112030 -2.752750 0.923400 13 1 0 2.608156 -1.699125 2.589068 14 1 0 0.367383 -0.909508 1.913003 15 8 0 -1.723906 -1.156061 0.466360 16 6 0 -2.812226 -0.296673 0.146028 17 8 0 -2.205400 0.834505 -0.499171 18 6 0 -3.469825 0.154892 1.436212 19 1 0 -3.918658 -0.698343 1.946672 20 1 0 -2.731024 0.611870 2.093999 21 1 0 -4.253523 0.882012 1.220707 22 6 0 -3.801202 -0.972219 -0.803670 23 1 0 -4.248998 -1.843840 -0.323427 24 1 0 -4.594546 -0.271930 -1.068979 25 1 0 -3.310896 -1.293573 -1.723389 26 6 0 0.139110 1.449714 -0.537353 27 6 0 1.240834 1.713506 -1.353347 28 6 0 2.241371 2.586750 -0.940089 29 6 0 2.146858 3.219904 0.295769 30 6 0 1.044867 2.974142 1.109471 31 6 0 0.048172 2.095847 0.695195 32 1 0 -0.814467 1.922222 1.324320 33 1 0 0.957959 3.470820 2.068898 34 1 0 2.921207 3.906028 0.617791 35 1 0 3.089293 2.779520 -1.586792 36 1 0 1.316227 1.234965 -2.323921 37 1 0 -0.948025 0.515073 -2.105817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4642032 0.3607900 0.2507419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.8399525161 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.12D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.78D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001194 0.000191 -0.000552 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 6.59D-15 for 2628 1385. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2633 1808. Error on total polarization charges = 0.01617 SCF Done: E(RB3LYP) = -809.333127882 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000075625 -0.000052741 0.000006039 2 6 0.000007152 -0.000021228 0.000008736 3 1 0.000022060 -0.000009707 0.000012888 4 6 -0.000010530 -0.000011867 -0.000023877 5 6 0.000015671 0.000020195 -0.000062327 6 6 -0.000010096 -0.000008628 -0.000009951 7 6 0.000009806 0.000006335 0.000008883 8 6 -0.000006096 -0.000000682 -0.000009767 9 6 -0.000027135 -0.000018543 0.000005970 10 1 0.000013276 0.000002850 0.000003521 11 1 0.000005191 0.000006399 0.000001554 12 1 -0.000005556 0.000004034 0.000011397 13 1 -0.000008244 -0.000002905 0.000000105 14 1 -0.000019447 -0.000013112 0.000009720 15 8 -0.000032560 0.000071476 0.000097673 16 6 0.000085965 0.000011323 -0.000061433 17 8 -0.000053542 0.000008400 -0.000089108 18 6 0.000026088 0.000036297 -0.000014007 19 1 -0.000003186 -0.000016142 0.000010463 20 1 -0.000006761 -0.000000623 -0.000009630 21 1 0.000005864 -0.000013815 -0.000017033 22 6 -0.000007914 0.000024892 0.000006936 23 1 -0.000002655 -0.000011782 0.000012119 24 1 0.000003327 -0.000009023 -0.000010058 25 1 0.000004990 0.000014255 -0.000001677 26 6 -0.000021464 0.000001197 0.000001623 27 6 -0.000004771 -0.000032926 0.000083440 28 6 0.000006335 -0.000016458 -0.000022890 29 6 0.000003470 0.000007301 0.000013363 30 6 0.000000032 -0.000014183 -0.000001611 31 6 0.000040593 0.000013998 0.000023224 32 1 -0.000023659 0.000016858 0.000022076 33 1 -0.000008001 -0.000005145 -0.000000483 34 1 -0.000006316 0.000006439 -0.000006181 35 1 0.000003270 0.000007903 0.000003683 36 1 0.000051105 -0.000002818 0.000003984 37 1 0.000029361 0.000002177 -0.000007365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097673 RMS 0.000026520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158774 RMS 0.000031482 Search for a local minimum. Step number 8 out of a maximum of 216 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= -3.75D-07 DEPred=-1.04D-07 R= 3.60D+00 Trust test= 3.60D+00 RLast= 2.97D-02 DXMaxT set to 3.92D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00322 0.00365 0.00503 0.00711 Eigenvalues --- 0.01478 0.01521 0.01648 0.02098 0.02118 Eigenvalues --- 0.02126 0.02127 0.02129 0.02138 0.02139 Eigenvalues --- 0.02142 0.02145 0.02147 0.02148 0.02151 Eigenvalues --- 0.02153 0.02154 0.02174 0.02192 0.04218 Eigenvalues --- 0.04605 0.04954 0.05166 0.05504 0.05651 Eigenvalues --- 0.05742 0.05769 0.05914 0.07997 0.08531 Eigenvalues --- 0.09132 0.10328 0.14146 0.14357 0.15408 Eigenvalues --- 0.15843 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16011 0.16056 0.16110 Eigenvalues --- 0.19244 0.20369 0.21090 0.21891 0.22000 Eigenvalues --- 0.22010 0.22014 0.22541 0.23507 0.23828 Eigenvalues --- 0.25117 0.25504 0.29053 0.30181 0.31117 Eigenvalues --- 0.31963 0.33561 0.33922 0.34212 0.34290 Eigenvalues --- 0.34319 0.34336 0.34477 0.34575 0.34992 Eigenvalues --- 0.35112 0.35142 0.35170 0.35176 0.35181 Eigenvalues --- 0.35186 0.35211 0.35487 0.35628 0.36084 Eigenvalues --- 0.37825 0.40809 0.41776 0.41889 0.41921 Eigenvalues --- 0.41980 0.43416 0.45711 0.45810 0.46048 Eigenvalues --- 0.46212 0.46280 0.46314 0.46528 0.49915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.70824179D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31538 -0.34657 0.80087 -2.00000 1.16075 RFO-DIIS coefs: 0.10458 -0.03501 Iteration 1 RMS(Cart)= 0.01176720 RMS(Int)= 0.00004175 Iteration 2 RMS(Cart)= 0.00007112 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97878 -0.00007 0.00089 0.00030 0.00118 2.97996 R2 2.70156 -0.00005 0.00001 0.00000 0.00001 2.70157 R3 2.85876 -0.00009 -0.00001 -0.00038 -0.00039 2.85837 R4 2.06741 0.00003 -0.00019 0.00022 0.00002 2.06743 R5 2.07000 0.00002 -0.00015 0.00013 -0.00002 2.06998 R6 2.84524 -0.00002 0.00022 -0.00006 0.00016 2.84541 R7 2.69194 -0.00006 -0.00033 0.00003 -0.00030 2.69163 R8 2.63690 0.00000 0.00002 -0.00005 -0.00003 2.63687 R9 2.63690 -0.00001 0.00004 -0.00001 0.00002 2.63692 R10 2.62805 0.00001 0.00004 -0.00002 0.00002 2.62807 R11 2.04430 0.00002 -0.00007 0.00006 -0.00001 2.04429 R12 2.63128 0.00002 -0.00002 -0.00000 -0.00002 2.63126 R13 2.04791 0.00001 -0.00005 0.00005 -0.00000 2.04791 R14 2.62897 0.00000 -0.00000 0.00002 0.00001 2.62898 R15 2.04759 0.00001 -0.00006 0.00006 -0.00000 2.04759 R16 2.62955 0.00000 -0.00001 -0.00002 -0.00003 2.62952 R17 2.04770 0.00001 -0.00004 0.00004 -0.00000 2.04770 R18 2.05014 0.00001 -0.00008 0.00008 -0.00000 2.05014 R19 2.68953 0.00010 -0.00016 0.00029 0.00014 2.68966 R20 2.71495 0.00001 -0.00072 -0.00013 -0.00085 2.71411 R21 2.86649 -0.00002 0.00011 -0.00014 -0.00003 2.86646 R22 2.88848 -0.00001 -0.00007 0.00021 0.00014 2.88862 R23 2.06147 0.00002 -0.00015 0.00013 -0.00002 2.06145 R24 2.05914 0.00001 -0.00010 0.00011 0.00000 2.05915 R25 2.06087 0.00002 -0.00016 0.00015 -0.00000 2.06086 R26 2.06221 0.00002 -0.00015 0.00014 -0.00001 2.06220 R27 2.06161 0.00001 -0.00013 0.00012 -0.00001 2.06160 R28 2.06106 0.00001 -0.00003 0.00005 0.00002 2.06108 R29 2.63834 -0.00006 -0.00009 -0.00012 -0.00021 2.63813 R30 2.63543 -0.00003 0.00017 0.00004 0.00021 2.63563 R31 2.62829 0.00000 0.00010 0.00007 0.00017 2.62846 R32 2.04989 0.00004 -0.00006 0.00012 0.00005 2.04995 R33 2.63016 0.00001 -0.00010 -0.00004 -0.00014 2.63002 R34 2.04785 0.00001 -0.00004 0.00004 -0.00001 2.04785 R35 2.62998 0.00002 0.00008 0.00009 0.00016 2.63014 R36 2.04761 0.00001 -0.00006 0.00006 -0.00001 2.04761 R37 2.62966 -0.00001 -0.00012 -0.00010 -0.00022 2.62944 R38 2.04819 0.00001 -0.00006 0.00005 -0.00000 2.04819 R39 2.04413 -0.00000 -0.00007 0.00013 0.00006 2.04419 A1 1.79923 0.00006 0.00015 0.00015 0.00032 1.79955 A2 2.04927 -0.00016 0.00031 0.00029 0.00060 2.04987 A3 1.88318 0.00004 -0.00036 -0.00008 -0.00044 1.88273 A4 1.93590 0.00008 -0.00006 -0.00085 -0.00092 1.93498 A5 1.90420 -0.00005 0.00011 0.00040 0.00051 1.90470 A6 1.88724 0.00003 -0.00015 0.00013 -0.00002 1.88722 A7 1.86788 0.00005 -0.00010 0.00001 -0.00009 1.86778 A8 2.06421 -0.00015 -0.00000 -0.00002 -0.00002 2.06419 A9 1.79418 0.00002 0.00026 0.00019 0.00046 1.79464 A10 1.88441 0.00005 -0.00011 -0.00006 -0.00017 1.88424 A11 1.91139 -0.00003 -0.00000 0.00007 0.00006 1.91146 A12 1.93672 0.00006 -0.00003 -0.00016 -0.00020 1.93651 A13 2.12672 -0.00001 0.00002 -0.00002 0.00001 2.12672 A14 2.08089 0.00001 -0.00002 0.00003 0.00001 2.08091 A15 2.07558 -0.00000 -0.00001 -0.00002 -0.00002 2.07556 A16 2.10150 -0.00000 -0.00001 0.00004 0.00003 2.10153 A17 2.08513 0.00002 -0.00018 0.00008 -0.00010 2.08503 A18 2.09651 -0.00001 0.00019 -0.00012 0.00007 2.09658 A19 2.10024 0.00000 -0.00000 -0.00002 -0.00002 2.10022 A20 2.08876 -0.00000 0.00005 -0.00002 0.00003 2.08879 A21 2.09419 0.00000 -0.00005 0.00003 -0.00001 2.09418 A22 2.08736 -0.00001 0.00002 -0.00002 -0.00000 2.08735 A23 2.09793 0.00000 0.00003 -0.00001 0.00001 2.09794 A24 2.09787 0.00000 -0.00004 0.00003 -0.00001 2.09786 A25 2.09403 0.00000 -0.00000 0.00001 0.00001 2.09405 A26 2.09763 0.00000 -0.00007 0.00003 -0.00004 2.09760 A27 2.09145 -0.00000 0.00007 -0.00005 0.00003 2.09148 A28 2.10753 0.00001 0.00000 -0.00000 -0.00000 2.10753 A29 2.08786 0.00000 -0.00000 0.00001 0.00000 2.08786 A30 2.08778 -0.00001 0.00000 -0.00000 -0.00000 2.08778 A31 1.86950 -0.00007 0.00011 0.00008 0.00021 1.86971 A32 1.82711 0.00002 0.00004 -0.00030 -0.00025 1.82686 A33 1.89634 -0.00000 0.00017 -0.00005 0.00012 1.89646 A34 1.94737 -0.00001 -0.00039 0.00018 -0.00021 1.94716 A35 1.90783 -0.00004 -0.00010 -0.00045 -0.00055 1.90728 A36 1.92009 0.00002 0.00031 0.00043 0.00074 1.92083 A37 1.96009 0.00002 -0.00004 0.00014 0.00011 1.96020 A38 1.92363 -0.00007 -0.00043 -0.00009 -0.00048 1.92315 A39 1.92147 0.00001 -0.00002 0.00007 0.00005 1.92151 A40 1.92236 0.00001 0.00004 -0.00019 -0.00015 1.92221 A41 1.91978 -0.00000 -0.00015 0.00006 -0.00009 1.91969 A42 1.90128 -0.00000 0.00012 0.00010 0.00022 1.90150 A43 1.89472 -0.00000 0.00004 0.00000 0.00004 1.89476 A44 1.90383 -0.00000 -0.00002 -0.00004 -0.00006 1.90377 A45 1.92311 -0.00000 -0.00005 0.00002 -0.00003 1.92309 A46 1.91550 0.00000 0.00002 0.00007 0.00009 1.91559 A47 1.94259 -0.00001 -0.00014 0.00007 -0.00006 1.94253 A48 1.89792 -0.00000 0.00008 -0.00003 0.00006 1.89798 A49 1.89677 0.00001 -0.00004 -0.00006 -0.00010 1.89667 A50 1.88701 0.00000 0.00013 -0.00008 0.00004 1.88705 A51 2.08257 -0.00011 0.00031 -0.00001 0.00031 2.08287 A52 2.12864 0.00007 -0.00030 -0.00008 -0.00037 2.12827 A53 2.07198 0.00005 -0.00002 0.00008 0.00006 2.07204 A54 2.10906 -0.00002 -0.00002 -0.00004 -0.00006 2.10900 A55 2.08798 -0.00001 0.00011 -0.00009 0.00002 2.08799 A56 2.08614 0.00003 -0.00009 0.00013 0.00004 2.08618 A57 2.09509 -0.00000 0.00002 -0.00002 0.00000 2.09509 A58 2.09122 -0.00000 -0.00002 -0.00002 -0.00004 2.09118 A59 2.09683 0.00000 -0.00001 0.00005 0.00004 2.09687 A60 2.08586 -0.00000 0.00002 0.00003 0.00005 2.08591 A61 2.09835 0.00000 -0.00000 0.00000 0.00000 2.09835 A62 2.09893 -0.00000 -0.00002 -0.00003 -0.00005 2.09888 A63 2.09963 -0.00001 -0.00002 -0.00002 -0.00004 2.09959 A64 2.09453 0.00001 -0.00005 0.00003 -0.00002 2.09451 A65 2.08901 0.00000 0.00007 -0.00000 0.00007 2.08908 A66 2.10462 -0.00001 0.00002 -0.00003 -0.00001 2.10461 A67 2.08478 0.00002 -0.00015 0.00015 0.00001 2.08479 A68 2.09365 -0.00001 0.00012 -0.00012 0.00000 2.09365 D1 1.67593 -0.00002 0.00481 0.00307 0.00788 1.68381 D2 -2.47672 -0.00002 0.00458 0.00298 0.00756 -2.46916 D3 -0.33692 -0.00001 0.00474 0.00290 0.00764 -0.32928 D4 -2.47368 0.00003 0.00504 0.00227 0.00731 -2.46638 D5 -0.34315 0.00004 0.00481 0.00218 0.00699 -0.33617 D6 1.79664 0.00004 0.00497 0.00211 0.00707 1.80371 D7 -0.33732 -0.00001 0.00476 0.00258 0.00734 -0.32997 D8 1.79321 -0.00000 0.00453 0.00249 0.00702 1.80024 D9 -2.35017 0.00000 0.00469 0.00242 0.00710 -2.34307 D10 -0.02104 -0.00004 -0.00564 -0.00362 -0.00925 -0.03029 D11 -2.22901 0.00006 -0.00608 -0.00358 -0.00966 -2.23867 D12 1.97707 0.00001 -0.00592 -0.00347 -0.00939 1.96768 D13 1.62127 -0.00001 0.00816 0.00315 0.01131 1.63258 D14 -1.52314 0.00001 0.00840 0.00273 0.01112 -1.51203 D15 -2.60029 0.00002 0.00854 0.00289 0.01143 -2.58885 D16 0.53848 0.00004 0.00877 0.00246 0.01124 0.54972 D17 -0.51301 0.00003 0.00855 0.00295 0.01149 -0.50152 D18 2.62576 0.00004 0.00878 0.00252 0.01130 2.63706 D19 1.48941 -0.00004 0.00189 0.00039 0.00228 1.49169 D20 -1.65236 -0.00002 0.00163 0.00005 0.00168 -1.65068 D21 -2.67164 -0.00004 0.00166 0.00034 0.00200 -2.66964 D22 0.46978 -0.00002 0.00140 -0.00001 0.00139 0.47117 D23 -0.57684 -0.00001 0.00157 0.00028 0.00185 -0.57499 D24 2.56457 0.00001 0.00131 -0.00006 0.00124 2.56582 D25 0.58214 0.00002 -0.00233 -0.00126 -0.00358 0.57855 D26 -1.39908 -0.00003 -0.00234 -0.00138 -0.00372 -1.40281 D27 2.80545 -0.00011 -0.00219 -0.00125 -0.00343 2.80202 D28 -3.13492 0.00001 -0.00035 -0.00012 -0.00047 -3.13539 D29 0.01709 0.00002 -0.00033 -0.00016 -0.00050 0.01660 D30 0.00685 -0.00001 -0.00008 0.00022 0.00013 0.00699 D31 -3.12432 -0.00000 -0.00007 0.00018 0.00011 -3.12421 D32 3.12522 -0.00001 0.00023 0.00021 0.00043 3.12566 D33 -0.02283 -0.00001 0.00031 0.00017 0.00048 -0.02235 D34 -0.01654 0.00000 -0.00003 -0.00013 -0.00015 -0.01670 D35 3.11859 0.00001 0.00006 -0.00017 -0.00011 3.11848 D36 0.00580 0.00000 0.00005 -0.00015 -0.00010 0.00570 D37 -3.13623 0.00000 0.00010 -0.00009 0.00001 -3.13623 D38 3.13690 -0.00000 0.00004 -0.00011 -0.00007 3.13683 D39 -0.00513 -0.00000 0.00009 -0.00005 0.00003 -0.00510 D40 -0.00890 0.00000 0.00009 -0.00001 0.00008 -0.00882 D41 3.14055 0.00000 -0.00000 0.00014 0.00014 3.14068 D42 3.13314 0.00000 0.00004 -0.00007 -0.00003 3.13311 D43 -0.00060 0.00000 -0.00005 0.00008 0.00003 -0.00057 D44 -0.00072 -0.00001 -0.00020 0.00010 -0.00010 -0.00081 D45 -3.13038 -0.00000 -0.00004 -0.00001 -0.00006 -3.13044 D46 3.13302 -0.00000 -0.00011 -0.00005 -0.00015 3.13287 D47 0.00336 -0.00000 0.00005 -0.00016 -0.00011 0.00325 D48 0.01357 0.00000 0.00017 -0.00003 0.00014 0.01371 D49 -3.12156 -0.00000 0.00008 0.00001 0.00009 -3.12147 D50 -3.13991 0.00000 0.00001 0.00008 0.00009 -3.13982 D51 0.00814 -0.00000 -0.00007 0.00012 0.00005 0.00819 D52 -0.60834 -0.00006 -0.00128 -0.00093 -0.00220 -0.61054 D53 -2.64509 -0.00002 -0.00127 -0.00023 -0.00150 -2.64659 D54 1.46778 -0.00003 -0.00109 -0.00049 -0.00158 1.46620 D55 0.37489 0.00007 0.00450 0.00297 0.00747 0.38237 D56 2.40371 0.00005 0.00468 0.00254 0.00723 2.41093 D57 -1.71955 0.00006 0.00477 0.00271 0.00749 -1.71206 D58 -1.13843 0.00000 0.00059 -0.00003 0.00056 -1.13787 D59 0.95852 0.00001 0.00075 0.00001 0.00076 0.95928 D60 3.05756 0.00000 0.00065 -0.00012 0.00054 3.05809 D61 -3.12271 0.00000 0.00050 0.00058 0.00107 -3.12164 D62 -1.02576 0.00001 0.00066 0.00063 0.00128 -1.02448 D63 1.07327 0.00000 0.00056 0.00050 0.00105 1.07433 D64 1.02432 -0.00001 0.00020 0.00025 0.00045 1.02477 D65 3.12128 -0.00000 0.00036 0.00030 0.00065 3.12193 D66 -1.06288 -0.00000 0.00026 0.00017 0.00043 -1.06245 D67 1.10186 -0.00001 -0.00049 -0.00068 -0.00118 1.10069 D68 -3.09183 -0.00001 -0.00040 -0.00066 -0.00106 -3.09289 D69 -1.00362 -0.00001 -0.00031 -0.00067 -0.00099 -1.00461 D70 3.12178 0.00002 -0.00048 -0.00068 -0.00115 3.12063 D71 -1.07191 0.00002 -0.00039 -0.00065 -0.00104 -1.07295 D72 1.01629 0.00002 -0.00030 -0.00067 -0.00097 1.01533 D73 -1.03221 -0.00001 -0.00041 -0.00085 -0.00125 -1.03347 D74 1.05728 -0.00001 -0.00032 -0.00083 -0.00114 1.05614 D75 -3.13770 -0.00001 -0.00023 -0.00084 -0.00107 -3.13877 D76 -3.12670 -0.00000 0.00006 -0.00023 -0.00017 -3.12687 D77 0.01939 0.00002 0.00016 0.00013 0.00028 0.01968 D78 0.01762 -0.00002 -0.00017 0.00018 0.00002 0.01764 D79 -3.11947 -0.00000 -0.00007 0.00054 0.00047 -3.11900 D80 3.13124 -0.00000 0.00011 0.00003 0.00014 3.13138 D81 -0.02795 0.00001 -0.00005 0.00046 0.00041 -0.02754 D82 -0.01316 0.00001 0.00035 -0.00040 -0.00005 -0.01321 D83 3.11083 0.00003 0.00018 0.00003 0.00022 3.11105 D84 -0.00998 0.00002 -0.00023 0.00027 0.00004 -0.00994 D85 -3.14159 0.00001 0.00022 -0.00007 0.00015 -3.14143 D86 3.12711 -0.00000 -0.00033 -0.00008 -0.00041 3.12670 D87 -0.00449 -0.00001 0.00012 -0.00042 -0.00030 -0.00479 D88 -0.00237 -0.00000 0.00045 -0.00052 -0.00007 -0.00244 D89 -3.13422 -0.00000 0.00032 -0.00029 0.00003 -3.13419 D90 3.12920 0.00000 -0.00001 -0.00017 -0.00018 3.12902 D91 -0.00265 0.00000 -0.00014 0.00005 -0.00009 -0.00273 D92 0.00677 -0.00000 -0.00027 0.00031 0.00003 0.00681 D93 -3.13041 -0.00001 -0.00010 0.00003 -0.00007 -3.13048 D94 3.13862 -0.00000 -0.00014 0.00008 -0.00006 3.13856 D95 0.00144 -0.00001 0.00002 -0.00019 -0.00017 0.00127 D96 0.00110 -0.00000 -0.00013 0.00015 0.00003 0.00113 D97 -3.12280 -0.00001 0.00004 -0.00028 -0.00025 -3.12305 D98 3.13830 0.00000 -0.00030 0.00043 0.00013 3.13843 D99 0.01439 -0.00001 -0.00013 -0.00001 -0.00014 0.01425 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.048120 0.001800 NO RMS Displacement 0.011769 0.001200 NO Predicted change in Energy=-1.965277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025449 0.001994 0.007946 2 6 0 -0.033092 -0.004965 1.584839 3 1 0 1.012627 0.011222 1.910541 4 6 0 -0.759120 1.103882 2.299366 5 6 0 -2.128684 1.039963 2.558724 6 6 0 -2.770453 2.084978 3.214591 7 6 0 -2.054045 3.210212 3.613835 8 6 0 -0.687556 3.279713 3.362231 9 6 0 -0.045144 2.228040 2.716077 10 1 0 1.024020 2.280113 2.539571 11 1 0 -0.118842 4.146336 3.678005 12 1 0 -2.556363 4.023549 4.123947 13 1 0 -3.833642 2.020734 3.414404 14 1 0 -2.687700 0.165381 2.253957 15 8 0 -0.607852 -1.271331 1.892644 16 6 0 -0.198489 -2.176332 0.873231 17 8 0 -0.157601 -1.382493 -0.322989 18 6 0 -1.258034 -3.251599 0.724762 19 1 0 -1.314419 -3.850411 1.634843 20 1 0 -2.230739 -2.796688 0.539706 21 1 0 -1.007715 -3.909134 -0.108491 22 6 0 1.184290 -2.760183 1.162420 23 1 0 1.160582 -3.346406 2.082557 24 1 0 1.489550 -3.409628 0.340710 25 1 0 1.932162 -1.973456 1.268809 26 6 0 -1.083787 0.826363 -0.690797 27 6 0 -0.791518 2.139005 -1.065594 28 6 0 -1.747071 2.930595 -1.694056 29 6 0 -3.009756 2.413250 -1.967795 30 6 0 -3.305136 1.100812 -1.610875 31 6 0 -2.348599 0.313319 -0.977631 32 1 0 -2.578262 -0.711411 -0.718127 33 1 0 -4.282513 0.686500 -1.829548 34 1 0 -3.754193 3.025008 -2.463418 35 1 0 -1.502324 3.947363 -1.978015 36 1 0 0.194511 2.546120 -0.868709 37 1 0 0.955417 0.357361 -0.321502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576927 0.000000 3 H 2.167384 1.095387 0.000000 4 C 2.646325 1.505725 2.117588 0.000000 5 C 3.465175 2.536105 3.368424 1.395369 0.000000 6 C 4.707062 3.810131 4.506962 2.417777 1.390715 7 C 5.235484 4.305629 4.747549 2.800230 2.414294 8 C 4.736354 3.791642 3.959932 2.422611 2.781898 9 C 3.505658 2.503229 2.584966 1.395400 2.403627 10 H 3.563753 2.692690 2.354501 2.149606 3.387901 11 H 5.536571 4.649946 4.637167 3.401048 3.865464 12 H 6.286485 5.389145 5.808238 3.883765 3.396266 13 H 5.493778 4.679203 5.457661 3.396559 2.144991 14 H 3.486953 2.742933 3.719425 2.145289 1.081792 15 O 2.347900 1.424351 2.066691 2.414527 2.845816 16 C 2.350270 2.290978 2.707066 3.620494 4.112309 17 O 1.429611 2.356458 2.881064 3.663418 4.249438 18 C 3.552317 3.575031 4.148249 4.658165 4.747520 19 H 4.375987 4.053610 4.517008 5.029410 5.043049 20 H 3.602595 3.703468 4.503662 4.525098 4.336674 21 H 4.034269 4.365752 4.850511 5.566858 5.732728 22 C 3.228916 3.041658 2.875732 4.472190 5.231306 23 H 4.113692 3.582989 3.365285 4.851528 5.503293 24 H 3.747682 3.931670 3.793948 5.409679 6.148988 25 H 3.053591 2.799475 2.279542 4.216048 5.218721 26 C 1.512582 2.640755 3.438948 3.020513 3.420061 27 C 2.511208 3.492365 4.079188 3.520722 4.016415 28 C 3.799670 4.722964 5.397387 4.501149 4.669717 29 C 4.315530 5.227763 6.082006 4.998847 4.811609 30 C 3.818943 4.705486 5.677205 4.666067 4.332816 31 C 2.542698 3.468304 4.441919 3.726948 3.616930 32 H 2.748269 3.504370 4.508500 3.963563 3.742617 33 H 4.686953 5.494883 6.517881 5.443935 4.901107 34 H 5.399054 6.278194 7.137016 5.945191 5.639556 35 H 4.657374 5.520278 6.077751 5.189771 5.424694 36 H 2.699904 3.546793 3.849578 3.609177 4.406023 37 H 1.094039 2.177744 2.259448 3.219609 4.274731 6 7 8 9 10 6 C 0.000000 7 C 1.392403 0.000000 8 C 2.405753 1.391197 0.000000 9 C 2.774219 2.409630 1.391483 0.000000 10 H 3.858983 3.390223 2.146033 1.084885 0.000000 11 H 3.390426 2.150688 1.083598 2.147230 2.466770 12 H 2.151934 1.083538 2.150801 3.392959 4.285902 13 H 1.083708 2.149789 3.389042 3.857895 4.942619 14 H 2.148143 3.394375 3.863665 3.383965 4.281417 15 O 4.205853 5.013801 4.783100 3.638720 3.961600 16 C 5.500521 6.322093 6.016871 4.776828 4.912344 17 O 5.600431 6.339402 5.966394 4.720648 4.796369 18 C 6.079943 7.122877 7.066804 5.955071 6.253090 19 H 6.312249 7.369929 7.363117 6.302991 6.623455 20 H 5.592582 6.750137 6.875370 5.895872 6.353489 21 H 7.076687 8.101581 7.989239 6.824195 7.031853 22 C 6.582323 7.220932 6.695022 5.367283 5.227505 23 H 6.799594 7.461091 6.997045 5.738429 5.646700 24 H 7.523132 8.191013 7.656152 6.307214 6.117586 25 H 6.509343 6.946900 6.232265 4.863836 4.531270 26 C 4.436328 5.015375 4.754257 3.827567 4.122077 27 C 4.715833 4.963719 4.573582 3.855649 4.038973 28 C 5.084997 5.324108 5.177885 4.779060 5.101536 29 C 5.198283 5.718665 5.878141 5.546340 6.050242 30 C 4.953744 5.771688 6.027530 5.533597 6.112163 31 C 4.570718 5.436940 5.512981 4.755580 5.254859 32 H 4.829389 5.866841 6.012750 5.181777 5.704230 33 H 5.448431 6.400438 6.826642 6.402683 7.056068 34 H 5.838765 6.313304 6.588423 6.420231 6.958167 35 H 5.660369 5.667148 5.443145 5.207105 5.437897 36 H 5.067247 5.058678 4.383726 3.606841 3.517843 37 H 5.419476 5.716861 4.980903 3.705057 3.447814 11 12 13 14 15 11 H 0.000000 12 H 2.481018 0.000000 13 H 4.288054 2.479145 0.000000 14 H 4.947216 4.289472 2.470254 0.000000 15 O 5.725187 6.067221 4.853779 2.553519 0.000000 16 C 6.917314 7.386830 6.106330 3.685946 1.423308 17 O 6.824764 7.399634 6.250067 3.929118 2.263650 18 C 8.046666 8.134365 6.454876 4.007261 2.389172 19 H 8.339777 8.350887 6.632019 4.289032 2.686513 20 H 7.906619 7.711579 5.834445 3.452728 2.605939 21 H 8.945292 9.123558 7.453858 5.000519 3.335032 22 C 7.465006 8.293500 7.287540 4.974202 2.441655 23 H 7.766824 8.502893 7.451328 5.212610 2.733013 24 H 8.415287 9.270082 8.202000 5.821566 3.373412 25 H 6.889318 8.016405 7.334960 5.185391 2.708103 26 C 5.571335 5.964246 5.083395 3.417750 3.361696 27 C 5.194574 5.796336 5.416539 4.302339 4.518329 28 C 5.743535 5.974836 5.592673 4.911008 5.640782 29 C 6.575411 6.317274 5.459023 4.793728 5.852202 30 C 6.884761 6.480064 5.136049 4.024075 5.017673 31 C 6.429525 6.311504 4.940708 3.252697 3.712114 32 H 6.998031 6.772445 5.110618 3.100650 3.318456 33 H 7.722679 7.039857 5.429613 4.414748 5.584885 34 H 7.224281 6.769435 5.963528 5.618585 6.879917 35 H 5.826163 6.192797 6.182647 5.798111 6.558723 36 H 4.830268 5.888694 5.903144 4.870945 4.779308 37 H 5.613058 6.748004 6.297531 4.465664 3.162102 16 17 18 19 20 16 C 0.000000 17 O 1.436243 0.000000 18 C 1.516864 2.408794 0.000000 19 H 2.151254 3.355884 1.090873 0.000000 20 H 2.150841 2.653694 1.089653 1.774626 0.000000 21 H 2.149704 2.674438 1.090561 1.771081 1.775805 22 C 1.528591 2.430049 2.529423 2.766827 3.471531 23 H 2.163011 3.373605 2.775301 2.565170 3.766116 24 H 2.157331 2.694973 2.778793 3.119506 3.775691 25 H 2.176538 2.692613 3.479510 3.767922 4.305699 26 C 3.499445 2.423252 4.320178 5.228194 3.994513 27 C 4.767899 3.654348 5.699265 6.590819 5.386039 28 C 5.921974 4.796766 6.656527 7.566426 6.166474 29 C 6.085961 5.024723 6.512212 7.422036 5.834200 30 C 5.153805 4.210989 5.346896 6.245978 4.579283 31 C 3.774523 2.846894 4.098306 5.023067 3.462419 32 H 3.215856 2.542850 3.205851 4.121539 2.459938 33 H 5.672748 4.854416 5.583958 6.433906 4.685695 34 H 7.129530 6.078074 7.469343 8.367773 6.725460 35 H 6.879624 5.740623 7.693486 8.596123 7.235449 36 H 5.048798 3.981933 6.185675 7.032798 6.034158 37 H 3.029602 2.065406 4.361035 5.165732 4.565227 21 22 23 24 25 21 H 0.000000 22 C 2.782119 0.000000 23 H 3.133506 1.091270 0.000000 24 H 2.586044 1.090949 1.773766 0.000000 25 H 3.779772 1.090674 1.772714 1.766313 0.000000 26 C 4.771772 4.630540 5.490053 5.062578 4.557959 27 C 6.127216 5.733228 6.619009 6.161841 5.457124 28 C 7.059926 7.009799 7.881497 7.403676 6.809188 29 C 6.887505 7.358851 8.183563 7.712254 7.358081 30 C 5.712693 6.538608 7.304917 6.865986 6.721086 31 C 4.514697 5.148547 5.922220 5.507245 5.347967 32 H 3.614375 4.678752 5.363393 4.994858 5.087691 33 H 5.899677 7.121617 7.822798 7.403040 7.436220 34 H 7.821199 8.426372 9.242068 8.761537 8.440900 35 H 8.091001 7.878540 8.762327 8.273640 7.575860 36 H 6.610112 5.767322 6.660715 6.213755 5.292918 37 H 4.701302 3.460273 4.420349 3.861868 2.985938 26 27 28 29 30 26 C 0.000000 27 C 1.396038 0.000000 28 C 2.423688 1.390921 0.000000 29 C 2.803264 2.410344 1.391744 0.000000 30 C 2.419970 2.773708 2.404702 1.391811 0.000000 31 C 1.394718 2.401119 2.779431 2.413973 1.391440 32 H 2.144517 3.382020 3.861026 3.392841 2.146974 33 H 3.398259 3.857519 3.388627 2.149580 1.083854 34 H 3.886810 3.393577 2.151598 1.083548 2.151979 35 H 3.401873 2.146606 1.083674 2.150803 3.389362 36 H 2.150177 1.084785 2.144471 3.390128 3.858400 37 H 2.124782 2.603788 3.976038 4.760206 4.513039 31 32 33 34 35 31 C 0.000000 32 H 1.081739 0.000000 33 H 2.145938 2.468579 0.000000 34 H 3.396545 4.288319 2.479826 0.000000 35 H 3.863059 4.944606 4.287741 2.481384 0.000000 36 H 3.385952 4.280473 4.942180 4.285405 2.464405 37 H 3.368823 3.713014 5.460627 5.821046 4.655389 36 37 36 H 0.000000 37 H 2.380983 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.918706 0.489516 -1.007443 2 6 0 -0.772655 -1.022991 -0.585912 3 1 0 -1.083242 -1.626752 -1.445494 4 6 0 0.579939 -1.511573 -0.139837 5 6 0 1.011986 -1.379529 1.180374 6 6 0 2.270566 -1.834960 1.558058 7 6 0 3.116486 -2.421957 0.620699 8 6 0 2.691446 -2.560614 -0.696700 9 6 0 1.427344 -2.114667 -1.070065 10 1 0 1.094564 -2.242696 -2.094684 11 1 0 3.337953 -3.025380 -1.431687 12 1 0 4.096972 -2.775297 0.917099 13 1 0 2.592142 -1.730934 2.587714 14 1 0 0.355775 -0.928004 1.912348 15 8 0 -1.731644 -1.154003 0.459053 16 6 0 -2.814578 -0.285262 0.145445 17 8 0 -2.199876 0.849377 -0.485054 18 6 0 -3.472877 0.156106 1.438779 19 1 0 -3.927114 -0.700113 1.939340 20 1 0 -2.733249 0.602685 2.102753 21 1 0 -4.252428 0.889335 1.229020 22 6 0 -3.804767 -0.945434 -0.813873 23 1 0 -4.257420 -1.820448 -0.344483 24 1 0 -4.594395 -0.238604 -1.072813 25 1 0 -3.314001 -1.258605 -1.736176 26 6 0 0.146803 1.451931 -0.531676 27 6 0 1.239057 1.725687 -1.356880 28 6 0 2.245534 2.592130 -0.943429 29 6 0 2.166385 3.208218 0.302012 30 6 0 1.073683 2.952497 1.125265 31 6 0 0.071156 2.081173 0.710729 32 1 0 -0.784160 1.899658 1.347633 33 1 0 0.998807 3.435949 2.092429 34 1 0 2.945302 3.889025 0.624296 35 1 0 3.085933 2.792969 -1.597449 36 1 0 1.302178 1.260785 -2.334960 37 1 0 -0.952269 0.531806 -2.100149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4638951 0.3605179 0.2508256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.6939449259 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.13D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.74D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002497 -0.000270 0.002342 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Inv3: Mode=1 IEnd= 20734923. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 674. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 2624 1386. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 674. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2603 1430. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -809.333129329 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000031937 -0.000011019 0.000049652 2 6 0.000020695 0.000043679 -0.000047818 3 1 0.000020216 -0.000004355 0.000009662 4 6 0.000008038 -0.000023417 -0.000012343 5 6 0.000016070 0.000026822 -0.000086197 6 6 -0.000005918 -0.000008319 -0.000001503 7 6 0.000008279 0.000005730 0.000006026 8 6 -0.000009088 0.000002592 -0.000000676 9 6 -0.000022693 -0.000006357 -0.000004896 10 1 0.000013424 0.000000547 0.000002088 11 1 0.000008320 0.000004678 0.000002134 12 1 -0.000007481 0.000005435 0.000007649 13 1 -0.000009710 -0.000004589 -0.000001300 14 1 -0.000019416 -0.000009054 0.000013597 15 8 -0.000060510 0.000013550 0.000095881 16 6 0.000066875 -0.000080674 -0.000018559 17 8 -0.000061182 0.000022014 -0.000098154 18 6 0.000037224 0.000046085 -0.000005193 19 1 -0.000004265 -0.000017074 0.000010074 20 1 -0.000011268 0.000004887 -0.000008524 21 1 0.000001648 -0.000015213 -0.000015980 22 6 -0.000021063 0.000042727 0.000006424 23 1 -0.000002188 -0.000012755 0.000014944 24 1 0.000003282 -0.000009495 -0.000014252 25 1 0.000014228 0.000003913 -0.000001258 26 6 -0.000015785 -0.000051204 -0.000019546 27 6 -0.000022154 -0.000007840 0.000087118 28 6 0.000007053 0.000000752 -0.000009834 29 6 0.000006511 -0.000000140 0.000007251 30 6 -0.000001076 0.000000096 -0.000005795 31 6 0.000045413 0.000014586 0.000027458 32 1 -0.000016712 0.000011822 0.000012963 33 1 -0.000007178 -0.000005282 -0.000001119 34 1 -0.000007737 0.000007742 -0.000005203 35 1 0.000000715 0.000010080 0.000000608 36 1 0.000031239 -0.000008910 0.000011894 37 1 0.000028131 0.000007960 -0.000007272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098154 RMS 0.000027485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167983 RMS 0.000031064 Search for a local minimum. Step number 9 out of a maximum of 216 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 9 DE= -1.45D-06 DEPred=-1.97D-06 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 6.5876D-01 1.2640D-01 Trust test= 7.37D-01 RLast= 4.21D-02 DXMaxT set to 3.92D-01 ITU= 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00270 0.00331 0.00502 0.00649 Eigenvalues --- 0.01485 0.01518 0.01681 0.02101 0.02117 Eigenvalues --- 0.02126 0.02128 0.02133 0.02138 0.02139 Eigenvalues --- 0.02143 0.02144 0.02147 0.02149 0.02151 Eigenvalues --- 0.02154 0.02161 0.02164 0.02208 0.04215 Eigenvalues --- 0.04566 0.04954 0.05131 0.05510 0.05650 Eigenvalues --- 0.05741 0.05770 0.05924 0.08026 0.08532 Eigenvalues --- 0.09121 0.10381 0.14167 0.14334 0.15497 Eigenvalues --- 0.15788 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16006 0.16015 0.16051 0.16185 Eigenvalues --- 0.19321 0.20337 0.21381 0.21984 0.22000 Eigenvalues --- 0.22010 0.22032 0.23309 0.23531 0.24029 Eigenvalues --- 0.25123 0.25672 0.29059 0.30200 0.31040 Eigenvalues --- 0.32060 0.33639 0.33980 0.34259 0.34291 Eigenvalues --- 0.34320 0.34339 0.34474 0.34814 0.35004 Eigenvalues --- 0.35136 0.35160 0.35174 0.35176 0.35182 Eigenvalues --- 0.35198 0.35256 0.35483 0.35652 0.36598 Eigenvalues --- 0.39433 0.40224 0.41823 0.41903 0.41980 Eigenvalues --- 0.42026 0.42641 0.45728 0.45828 0.46041 Eigenvalues --- 0.46169 0.46284 0.46316 0.46524 0.51105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.23678242D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.68817 0.85976 -0.68152 0.70584 -1.28501 RFO-DIIS coefs: 0.63113 0.08163 0.00000 Iteration 1 RMS(Cart)= 0.00242141 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97996 -0.00012 0.00023 -0.00007 0.00015 2.98011 R2 2.70157 -0.00001 -0.00004 0.00004 -0.00001 2.70157 R3 2.85837 -0.00008 0.00007 -0.00024 -0.00016 2.85820 R4 2.06743 0.00003 -0.00017 0.00018 0.00001 2.06745 R5 2.06998 0.00002 -0.00011 0.00010 -0.00001 2.06997 R6 2.84541 -0.00003 0.00009 -0.00008 0.00001 2.84541 R7 2.69163 0.00002 -0.00021 0.00021 -0.00000 2.69163 R8 2.63687 -0.00000 -0.00001 -0.00000 -0.00002 2.63685 R9 2.63692 -0.00000 -0.00003 0.00003 -0.00000 2.63692 R10 2.62807 0.00001 -0.00003 0.00003 0.00000 2.62807 R11 2.04429 0.00001 -0.00006 0.00006 -0.00000 2.04429 R12 2.63126 0.00002 -0.00005 0.00005 0.00001 2.63127 R13 2.04791 0.00001 -0.00006 0.00006 -0.00000 2.04791 R14 2.62898 0.00000 -0.00005 0.00004 -0.00001 2.62897 R15 2.04759 0.00001 -0.00007 0.00007 0.00000 2.04759 R16 2.62952 0.00001 -0.00004 0.00004 -0.00000 2.62952 R17 2.04770 0.00001 -0.00006 0.00006 0.00000 2.04770 R18 2.05014 0.00001 -0.00008 0.00008 -0.00000 2.05014 R19 2.68966 0.00010 -0.00020 0.00034 0.00014 2.68980 R20 2.71411 0.00006 -0.00040 0.00030 -0.00010 2.71401 R21 2.86646 -0.00003 0.00012 -0.00020 -0.00007 2.86638 R22 2.88862 -0.00001 -0.00006 0.00005 -0.00001 2.88861 R23 2.06145 0.00002 -0.00013 0.00013 0.00000 2.06145 R24 2.05915 0.00001 -0.00010 0.00009 -0.00000 2.05914 R25 2.06086 0.00002 -0.00013 0.00014 0.00000 2.06087 R26 2.06220 0.00002 -0.00013 0.00013 0.00000 2.06221 R27 2.06160 0.00002 -0.00011 0.00011 -0.00000 2.06159 R28 2.06108 0.00001 -0.00004 0.00004 -0.00000 2.06107 R29 2.63813 -0.00004 -0.00006 -0.00001 -0.00007 2.63806 R30 2.63563 -0.00004 0.00004 -0.00004 -0.00000 2.63563 R31 2.62846 0.00001 -0.00002 0.00006 0.00004 2.62850 R32 2.04995 0.00003 -0.00008 0.00010 0.00002 2.04996 R33 2.63002 0.00001 -0.00008 0.00005 -0.00003 2.62999 R34 2.04785 0.00001 -0.00006 0.00005 -0.00000 2.04785 R35 2.63014 0.00001 -0.00004 0.00008 0.00004 2.63018 R36 2.04761 0.00001 -0.00007 0.00007 0.00000 2.04761 R37 2.62944 0.00001 -0.00006 0.00002 -0.00004 2.62940 R38 2.04819 0.00001 -0.00007 0.00006 -0.00000 2.04818 R39 2.04419 -0.00000 -0.00011 0.00012 0.00001 2.04420 A1 1.79955 0.00007 0.00001 0.00016 0.00017 1.79971 A2 2.04987 -0.00017 -0.00016 0.00007 -0.00008 2.04979 A3 1.88273 0.00003 -0.00023 0.00017 -0.00006 1.88267 A4 1.93498 0.00006 0.00038 -0.00056 -0.00017 1.93481 A5 1.90470 -0.00004 0.00006 0.00010 0.00016 1.90486 A6 1.88722 0.00005 -0.00006 0.00007 0.00002 1.88724 A7 1.86778 0.00005 -0.00007 0.00016 0.00010 1.86788 A8 2.06419 -0.00016 -0.00023 0.00000 -0.00022 2.06397 A9 1.79464 0.00003 0.00006 0.00006 0.00010 1.79474 A10 1.88424 0.00005 0.00008 -0.00007 0.00000 1.88424 A11 1.91146 -0.00003 0.00010 -0.00011 -0.00001 1.91144 A12 1.93651 0.00007 0.00009 -0.00004 0.00005 1.93656 A13 2.12672 -0.00001 -0.00004 0.00007 0.00003 2.12676 A14 2.08091 0.00001 0.00002 -0.00003 -0.00001 2.08090 A15 2.07556 -0.00000 0.00002 -0.00004 -0.00003 2.07553 A16 2.10153 0.00000 -0.00001 0.00003 0.00002 2.10155 A17 2.08503 0.00002 -0.00012 0.00017 0.00005 2.08507 A18 2.09658 -0.00002 0.00013 -0.00020 -0.00006 2.09652 A19 2.10022 0.00000 -0.00001 0.00001 0.00000 2.10022 A20 2.08879 -0.00001 0.00005 -0.00005 -0.00000 2.08879 A21 2.09418 0.00000 -0.00004 0.00004 0.00000 2.09418 A22 2.08735 -0.00001 0.00002 -0.00003 -0.00001 2.08734 A23 2.09794 0.00000 0.00001 -0.00000 0.00001 2.09795 A24 2.09786 0.00000 -0.00003 0.00004 0.00001 2.09787 A25 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A26 2.09760 0.00001 -0.00005 0.00006 0.00001 2.09760 A27 2.09148 -0.00000 0.00005 -0.00005 -0.00000 2.09148 A28 2.10753 0.00001 -0.00001 0.00004 0.00002 2.10755 A29 2.08786 -0.00000 -0.00000 -0.00000 -0.00000 2.08786 A30 2.08778 -0.00001 0.00001 -0.00003 -0.00002 2.08776 A31 1.86971 -0.00006 0.00021 -0.00031 -0.00009 1.86962 A32 1.82686 0.00000 -0.00005 -0.00002 -0.00007 1.82679 A33 1.89646 -0.00001 0.00015 -0.00011 0.00004 1.89650 A34 1.94716 0.00000 -0.00024 0.00018 -0.00006 1.94710 A35 1.90728 -0.00003 0.00012 -0.00029 -0.00016 1.90712 A36 1.92083 0.00002 0.00008 0.00012 0.00019 1.92102 A37 1.96020 0.00001 -0.00005 0.00010 0.00005 1.96025 A38 1.92315 -0.00006 -0.00002 -0.00024 -0.00025 1.92290 A39 1.92151 0.00001 -0.00002 0.00005 0.00003 1.92154 A40 1.92221 -0.00000 0.00004 -0.00005 -0.00001 1.92220 A41 1.91969 0.00000 -0.00011 0.00008 -0.00003 1.91966 A42 1.90150 -0.00000 0.00003 0.00004 0.00006 1.90156 A43 1.89476 -0.00001 0.00003 -0.00005 -0.00002 1.89473 A44 1.90377 -0.00000 0.00003 -0.00006 -0.00003 1.90374 A45 1.92309 -0.00000 -0.00004 0.00002 -0.00003 1.92306 A46 1.91559 -0.00000 0.00003 -0.00004 -0.00001 1.91558 A47 1.94253 0.00001 -0.00016 0.00021 0.00005 1.94258 A48 1.89798 0.00000 0.00006 -0.00007 -0.00001 1.89797 A49 1.89667 -0.00000 0.00001 -0.00001 -0.00001 1.89667 A50 1.88705 -0.00000 0.00011 -0.00010 0.00000 1.88705 A51 2.08287 -0.00009 0.00015 -0.00020 -0.00005 2.08282 A52 2.12827 0.00006 -0.00011 0.00012 0.00001 2.12828 A53 2.07204 0.00003 -0.00004 0.00007 0.00003 2.07208 A54 2.10900 -0.00000 0.00001 -0.00001 -0.00001 2.10899 A55 2.08799 -0.00002 0.00009 -0.00013 -0.00004 2.08796 A56 2.08618 0.00002 -0.00010 0.00015 0.00004 2.08623 A57 2.09509 -0.00001 0.00003 -0.00005 -0.00002 2.09508 A58 2.09118 0.00001 -0.00001 0.00003 0.00001 2.09119 A59 2.09687 0.00000 -0.00002 0.00002 0.00001 2.09687 A60 2.08591 -0.00000 -0.00001 0.00002 0.00001 2.08592 A61 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A62 2.09888 -0.00000 0.00001 -0.00003 -0.00001 2.09887 A63 2.09959 -0.00000 -0.00000 -0.00001 -0.00001 2.09958 A64 2.09451 0.00001 -0.00004 0.00004 0.00000 2.09451 A65 2.08908 -0.00000 0.00004 -0.00003 0.00001 2.08908 A66 2.10461 -0.00001 0.00002 -0.00003 -0.00001 2.10460 A67 2.08479 0.00002 -0.00013 0.00019 0.00005 2.08484 A68 2.09365 -0.00001 0.00011 -0.00015 -0.00004 2.09361 D1 1.68381 -0.00001 0.00173 0.00012 0.00185 1.68566 D2 -2.46916 -0.00002 0.00162 0.00016 0.00177 -2.46739 D3 -0.32928 -0.00001 0.00163 0.00015 0.00178 -0.32750 D4 -2.46638 0.00002 0.00213 -0.00043 0.00170 -2.46467 D5 -0.33617 0.00001 0.00202 -0.00039 0.00163 -0.33454 D6 1.80371 0.00002 0.00203 -0.00039 0.00163 1.80535 D7 -0.32997 -0.00001 0.00176 -0.00014 0.00162 -0.32836 D8 1.80024 -0.00002 0.00164 -0.00010 0.00154 1.80177 D9 -2.34307 -0.00001 0.00165 -0.00010 0.00155 -2.34152 D10 -0.03029 -0.00004 -0.00176 -0.00059 -0.00235 -0.03264 D11 -2.23867 0.00008 -0.00180 -0.00046 -0.00226 -2.24093 D12 1.96768 0.00001 -0.00200 -0.00027 -0.00227 1.96541 D13 1.63258 -0.00004 0.00160 -0.00007 0.00153 1.63411 D14 -1.51203 -0.00001 0.00218 -0.00019 0.00199 -1.51004 D15 -2.58885 -0.00002 0.00181 -0.00025 0.00156 -2.58730 D16 0.54972 0.00001 0.00238 -0.00037 0.00202 0.55174 D17 -0.50152 0.00000 0.00207 -0.00041 0.00166 -0.49986 D18 2.63706 0.00003 0.00265 -0.00053 0.00212 2.63918 D19 1.49169 -0.00004 -0.00014 -0.00048 -0.00063 1.49107 D20 -1.65068 -0.00001 0.00014 -0.00054 -0.00040 -1.65108 D21 -2.66964 -0.00005 -0.00034 -0.00032 -0.00066 -2.67030 D22 0.47117 -0.00002 -0.00005 -0.00038 -0.00043 0.47074 D23 -0.57499 -0.00001 -0.00012 -0.00053 -0.00064 -0.57564 D24 2.56582 0.00001 0.00016 -0.00058 -0.00042 2.56540 D25 0.57855 0.00002 -0.00091 0.00023 -0.00068 0.57787 D26 -1.40281 -0.00003 -0.00089 0.00006 -0.00083 -1.40364 D27 2.80202 -0.00012 -0.00110 0.00025 -0.00085 2.80117 D28 -3.13539 0.00001 -0.00006 0.00018 0.00012 -3.13526 D29 0.01660 0.00002 -0.00011 0.00038 0.00027 0.01686 D30 0.00699 -0.00001 -0.00034 0.00024 -0.00010 0.00688 D31 -3.12421 -0.00000 -0.00039 0.00044 0.00004 -3.12417 D32 3.12566 -0.00002 0.00004 -0.00021 -0.00017 3.12548 D33 -0.02235 -0.00002 0.00000 -0.00012 -0.00012 -0.02248 D34 -0.01670 0.00001 0.00031 -0.00027 0.00004 -0.01665 D35 3.11848 0.00001 0.00028 -0.00018 0.00010 3.11858 D36 0.00570 0.00001 0.00013 -0.00006 0.00008 0.00577 D37 -3.13623 0.00000 0.00011 -0.00004 0.00007 -3.13616 D38 3.13683 -0.00000 0.00018 -0.00025 -0.00007 3.13676 D39 -0.00510 -0.00000 0.00017 -0.00024 -0.00007 -0.00517 D40 -0.00882 0.00000 0.00011 -0.00011 0.00001 -0.00881 D41 3.14068 -0.00000 -0.00004 0.00005 0.00001 3.14069 D42 3.13311 0.00000 0.00013 -0.00012 0.00001 3.13312 D43 -0.00057 0.00000 -0.00002 0.00003 0.00001 -0.00056 D44 -0.00081 -0.00000 -0.00014 0.00008 -0.00006 -0.00088 D45 -3.13044 -0.00000 -0.00009 0.00004 -0.00006 -3.13049 D46 3.13287 -0.00000 0.00001 -0.00007 -0.00006 3.13280 D47 0.00325 -0.00000 0.00006 -0.00012 -0.00006 0.00319 D48 0.01371 -0.00000 -0.00007 0.00011 0.00004 0.01374 D49 -3.12147 -0.00000 -0.00004 0.00002 -0.00002 -3.12149 D50 -3.13982 -0.00000 -0.00012 0.00015 0.00003 -3.13979 D51 0.00819 -0.00000 -0.00008 0.00006 -0.00002 0.00817 D52 -0.61054 -0.00005 -0.00020 -0.00060 -0.00080 -0.61135 D53 -2.64659 -0.00001 -0.00039 -0.00021 -0.00060 -2.64719 D54 1.46620 -0.00002 -0.00027 -0.00039 -0.00065 1.46555 D55 0.38237 0.00006 0.00126 0.00080 0.00206 0.38443 D56 2.41093 0.00004 0.00147 0.00052 0.00200 2.41293 D57 -1.71206 0.00005 0.00154 0.00053 0.00207 -1.70999 D58 -1.13787 -0.00001 -0.00013 0.00027 0.00015 -1.13773 D59 0.95928 -0.00001 -0.00008 0.00031 0.00023 0.95952 D60 3.05809 -0.00001 -0.00009 0.00026 0.00018 3.05827 D61 -3.12164 0.00001 -0.00021 0.00051 0.00029 -3.12134 D62 -1.02448 0.00001 -0.00017 0.00055 0.00038 -1.02410 D63 1.07433 0.00001 -0.00017 0.00050 0.00032 1.07465 D64 1.02477 -0.00000 -0.00036 0.00050 0.00014 1.02491 D65 3.12193 0.00000 -0.00032 0.00054 0.00022 3.12215 D66 -1.06245 -0.00000 -0.00032 0.00049 0.00017 -1.06229 D67 1.10069 -0.00000 -0.00004 -0.00026 -0.00030 1.10039 D68 -3.09289 -0.00001 0.00004 -0.00037 -0.00034 -3.09323 D69 -1.00461 -0.00001 0.00009 -0.00039 -0.00031 -1.00492 D70 3.12063 0.00001 -0.00020 -0.00011 -0.00031 3.12032 D71 -1.07295 0.00001 -0.00012 -0.00022 -0.00034 -1.07330 D72 1.01533 0.00001 -0.00007 -0.00024 -0.00031 1.01502 D73 -1.03347 -0.00000 -0.00002 -0.00033 -0.00035 -1.03382 D74 1.05614 -0.00001 0.00005 -0.00044 -0.00038 1.05575 D75 -3.13877 -0.00001 0.00011 -0.00046 -0.00035 -3.13912 D76 -3.12687 0.00001 0.00012 0.00012 0.00024 -3.12664 D77 0.01968 0.00002 0.00019 0.00018 0.00037 0.02005 D78 0.01764 -0.00002 -0.00044 0.00023 -0.00021 0.01743 D79 -3.11900 -0.00001 -0.00037 0.00029 -0.00007 -3.11907 D80 3.13138 -0.00001 -0.00012 -0.00011 -0.00022 3.13116 D81 -0.02754 -0.00001 -0.00025 0.00017 -0.00008 -0.02763 D82 -0.01321 0.00002 0.00046 -0.00022 0.00023 -0.01298 D83 3.11105 0.00002 0.00032 0.00005 0.00037 3.11142 D84 -0.00994 0.00001 0.00008 -0.00002 0.00006 -0.00988 D85 -3.14143 0.00001 0.00022 -0.00016 0.00007 -3.14137 D86 3.12670 0.00000 0.00001 -0.00008 -0.00007 3.12663 D87 -0.00479 -0.00000 0.00015 -0.00022 -0.00007 -0.00486 D88 -0.00244 0.00000 0.00027 -0.00021 0.00006 -0.00238 D89 -3.13419 -0.00000 0.00008 -0.00006 0.00002 -3.13417 D90 3.12902 0.00001 0.00012 -0.00007 0.00005 3.12908 D91 -0.00273 0.00000 -0.00007 0.00008 0.00001 -0.00272 D92 0.00681 -0.00000 -0.00025 0.00022 -0.00003 0.00677 D93 -3.13048 -0.00001 -0.00012 -0.00001 -0.00013 -3.13061 D94 3.13856 0.00000 -0.00006 0.00007 0.00001 3.13857 D95 0.00127 -0.00000 0.00007 -0.00015 -0.00009 0.00118 D96 0.00113 -0.00001 -0.00012 -0.00000 -0.00012 0.00101 D97 -3.12305 -0.00001 0.00002 -0.00028 -0.00026 -3.12330 D98 3.13843 -0.00000 -0.00024 0.00022 -0.00002 3.13841 D99 0.01425 -0.00001 -0.00011 -0.00006 -0.00016 0.01409 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009583 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-3.513901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026040 0.001155 0.007932 2 6 0 -0.033324 -0.005489 1.584910 3 1 0 1.012421 0.011438 1.910470 4 6 0 -0.759909 1.103226 2.299082 5 6 0 -2.129537 1.039000 2.557977 6 6 0 -2.771832 2.083976 3.213394 7 6 0 -2.055900 3.209539 3.612576 8 6 0 -0.689364 3.279399 3.361349 9 6 0 -0.046430 2.227731 2.715704 10 1 0 1.022766 2.280116 2.539488 11 1 0 -0.121012 4.146295 3.677025 12 1 0 -2.558622 4.022841 4.122345 13 1 0 -3.835060 2.019444 3.412900 14 1 0 -2.688232 0.164169 2.253341 15 8 0 -0.607269 -1.272092 1.893245 16 6 0 -0.198320 -2.176895 0.873388 17 8 0 -0.159926 -1.383179 -0.322934 18 6 0 -1.257010 -3.253139 0.726314 19 1 0 -1.311862 -3.851832 1.636568 20 1 0 -2.230316 -2.799155 0.542151 21 1 0 -1.006965 -3.910620 -0.107067 22 6 0 1.185374 -2.759351 1.160984 23 1 0 1.163403 -3.345189 2.081411 24 1 0 1.490107 -3.408898 0.339159 25 1 0 1.932704 -1.971931 1.266034 26 6 0 -1.083655 0.826494 -0.690573 27 6 0 -0.789446 2.138120 -1.067262 28 6 0 -1.744384 2.930777 -1.695360 29 6 0 -3.008400 2.415478 -1.966726 30 6 0 -3.305786 1.104031 -1.607758 31 6 0 -2.349878 0.315526 -0.974876 32 1 0 -2.581243 -0.708370 -0.713575 33 1 0 -4.284281 0.691336 -1.824477 34 1 0 -3.752372 3.028029 -2.462069 35 1 0 -1.498120 3.946739 -1.980880 36 1 0 0.197664 2.543543 -0.872265 37 1 0 0.955118 0.355514 -0.321755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577009 0.000000 3 H 2.167524 1.095380 0.000000 4 C 2.646222 1.505728 2.117586 0.000000 5 C 3.464758 2.536124 3.368538 1.395361 0.000000 6 C 4.706645 3.810151 4.507060 2.417782 1.390715 7 C 5.235219 4.305653 4.747589 2.800253 2.414299 8 C 4.736273 3.791650 3.959884 2.422626 2.781886 9 C 3.505723 2.503226 2.584864 1.395399 2.403600 10 H 3.564048 2.692682 2.354287 2.149603 3.387879 11 H 5.536556 4.649941 4.637071 3.401057 3.865452 12 H 6.286201 5.389170 5.808278 3.883789 3.396273 13 H 5.493263 4.679220 5.457788 3.396557 2.144988 14 H 3.486503 2.743014 3.719640 2.145309 1.081792 15 O 2.348062 1.424348 2.066674 2.414568 2.846106 16 C 2.350021 2.290958 2.707440 3.620383 4.112107 17 O 1.429607 2.356677 2.882264 3.662943 4.248054 18 C 3.552716 3.575168 4.148494 4.658178 4.747499 19 H 4.376221 4.053601 4.516876 5.029530 5.043593 20 H 3.603604 3.703875 4.504118 4.525205 4.336490 21 H 4.034529 4.365869 4.850868 5.566798 5.732484 22 C 3.227607 3.041167 2.875572 4.472012 5.231415 23 H 4.112433 3.582215 3.364366 4.851278 5.503788 24 H 3.746582 3.931403 3.794194 5.409541 6.148884 25 H 3.051650 2.798900 2.279467 4.215915 5.218872 26 C 1.512496 2.640684 3.438499 3.019839 3.419372 27 C 2.511066 3.492964 4.078773 3.521952 4.018241 28 C 3.799551 4.723299 5.396713 4.501632 4.670977 29 C 4.315403 5.227454 6.081041 4.997483 4.810408 30 C 3.818838 4.704591 5.676143 4.663141 4.329103 31 C 2.542629 3.467272 4.441030 3.723878 3.612895 32 H 2.748283 3.502708 4.507566 3.959196 3.736360 33 H 4.686863 5.493643 6.516682 5.440091 4.895885 34 H 5.398928 6.277865 7.135977 5.943758 5.638323 35 H 4.657255 5.520923 6.077172 5.191204 5.427232 36 H 2.699727 3.548045 3.849545 3.612325 4.409770 37 H 1.094045 2.177777 2.259314 3.220120 4.274939 6 7 8 9 10 6 C 0.000000 7 C 1.392406 0.000000 8 C 2.405742 1.391192 0.000000 9 C 2.774198 2.409625 1.391483 0.000000 10 H 3.858962 3.390210 2.146021 1.084885 0.000000 11 H 3.390421 2.150687 1.083598 2.147228 2.466747 12 H 2.151941 1.083538 2.150802 3.392958 4.285891 13 H 1.083707 2.149792 3.389033 3.857872 4.942597 14 H 2.148104 3.394354 3.863653 3.383960 4.281427 15 O 4.206105 5.013945 4.783110 3.638646 3.961417 16 C 5.500329 6.321979 6.016827 4.776812 4.912421 17 O 5.599002 6.338455 5.966060 4.720686 4.797077 18 C 6.079889 7.122846 7.066801 5.955092 6.253150 19 H 6.312822 7.370289 7.363208 6.302932 6.623182 20 H 5.592294 6.749988 6.875407 5.896040 6.353809 21 H 7.076398 8.101400 7.989190 6.824224 7.032018 22 C 6.582529 7.221067 6.694979 5.367074 5.227135 23 H 6.800242 7.461423 6.996867 5.737897 5.645677 24 H 7.523099 8.191040 7.656177 6.307179 6.117576 25 H 6.509627 6.947147 6.232338 4.863711 4.530957 26 C 4.435331 5.014106 4.752923 3.826491 4.121083 27 C 4.717711 4.965151 4.574399 3.856285 4.038926 28 C 5.086116 5.324372 5.177345 4.778578 5.100433 29 C 5.196105 5.715453 5.874748 5.543796 6.047693 30 C 4.948627 5.766044 6.022451 5.529777 6.108943 31 C 4.565859 5.431984 5.508601 4.752135 5.252151 32 H 4.822303 5.860168 6.007204 5.177443 5.701083 33 H 5.441240 6.392853 6.820138 6.397901 7.052174 34 H 5.836400 6.309697 6.584633 6.417462 6.955350 35 H 5.663277 5.669333 5.444156 5.207715 5.437484 36 H 5.071658 5.063190 4.387685 3.610102 3.519978 37 H 5.419872 5.717573 4.981834 3.706002 3.448968 11 12 13 14 15 11 H 0.000000 12 H 2.481026 0.000000 13 H 4.288054 2.479154 0.000000 14 H 4.947204 4.289444 2.470190 0.000000 15 O 5.725141 6.067371 4.854091 2.554002 0.000000 16 C 6.917304 7.386710 6.106084 3.685718 1.423382 17 O 6.824681 7.398601 6.248272 3.927316 2.263605 18 C 8.046665 8.134317 6.454783 4.007269 2.389234 19 H 8.339762 8.351287 6.632780 4.289880 2.686521 20 H 7.906699 7.711369 5.833979 3.452412 2.606081 21 H 8.945287 9.123343 7.453453 5.000209 3.335092 22 C 7.464922 8.293690 7.287851 4.974439 2.441662 23 H 7.766469 8.503338 7.452300 5.213468 2.732840 24 H 8.415343 9.270138 8.201963 5.821462 3.373442 25 H 6.889363 8.016721 7.335340 5.185629 2.708252 26 C 5.569890 5.962914 5.082505 3.417598 3.362607 27 C 5.194981 5.797773 5.418644 4.304449 4.519662 28 C 5.742416 5.975055 5.594263 4.912964 5.642271 29 C 6.571504 6.313692 5.457160 4.793733 5.853460 30 C 6.879469 6.473932 5.130801 4.021543 5.018465 31 C 6.425170 6.306300 4.935756 3.249428 3.712592 32 H 6.992701 6.765426 5.103021 3.094408 3.318112 33 H 7.715962 7.031466 5.421788 4.410655 5.585421 34 H 7.219817 6.765293 5.961488 5.618646 6.881241 35 H 5.826503 6.195144 6.186164 5.801107 6.560386 36 H 4.833881 5.893349 5.907637 4.874344 4.780694 37 H 5.614118 6.748754 6.297787 4.465617 3.161706 16 17 18 19 20 16 C 0.000000 17 O 1.436192 0.000000 18 C 1.516825 2.408582 0.000000 19 H 2.151240 3.355720 1.090874 0.000000 20 H 2.150799 2.653276 1.089652 1.774665 0.000000 21 H 2.149652 2.674329 1.090563 1.771068 1.775789 22 C 1.528586 2.430164 2.529428 2.766927 3.471524 23 H 2.162988 3.373657 2.775457 2.565445 3.766272 24 H 2.157317 2.695277 2.778633 3.119373 3.775519 25 H 2.176567 2.692685 3.479521 3.768094 4.305699 26 C 3.500020 2.423032 4.322155 5.230144 3.997470 27 C 4.768114 3.653747 5.700983 6.592659 5.389156 28 C 5.922591 4.796276 6.659043 7.569188 6.170470 29 C 6.087092 5.024505 6.515601 7.425709 5.838860 30 C 5.155280 4.211107 5.350730 6.249958 4.584060 31 C 3.775903 2.847194 4.101680 5.026330 3.466541 32 H 3.217661 2.543765 3.209786 4.125028 2.464017 33 H 5.674531 4.854744 5.588362 6.438516 4.690760 34 H 7.130764 6.077854 7.472997 8.371822 6.730384 35 H 6.880060 5.739997 7.695796 8.598741 7.239398 36 H 5.048429 3.981052 6.186521 7.033757 6.036562 37 H 3.028511 2.065521 4.360543 5.164881 4.565661 21 22 23 24 25 21 H 0.000000 22 C 2.782037 0.000000 23 H 3.133632 1.091272 0.000000 24 H 2.585771 1.090949 1.773763 0.000000 25 H 3.779627 1.090673 1.772709 1.766314 0.000000 26 C 4.773532 4.629799 5.489636 5.061931 4.556086 27 C 6.128340 5.731511 6.617736 6.159854 5.454071 28 C 7.061952 7.008547 7.880797 7.402208 6.806421 29 C 6.890834 7.358612 8.183926 7.712136 7.356263 30 C 5.716938 6.539279 7.306105 6.867140 6.720268 31 C 4.518498 5.149250 5.923248 5.508495 5.347396 32 H 3.619477 4.680587 5.365364 4.997699 5.088335 33 H 5.904938 7.123015 7.824753 7.405188 7.436071 34 H 7.824842 8.426246 9.242616 8.761536 8.439102 35 H 8.092620 7.876807 8.761171 8.271487 7.572560 36 H 6.610059 5.764577 6.658379 6.210436 5.288874 37 H 4.700613 3.457443 4.417441 3.859252 2.982239 26 27 28 29 30 26 C 0.000000 27 C 1.396000 0.000000 28 C 2.423668 1.390941 0.000000 29 C 2.803227 2.410336 1.391729 0.000000 30 C 2.419943 2.773706 2.404714 1.391830 0.000000 31 C 1.394717 2.401110 2.779434 2.413963 1.391417 32 H 2.144552 3.382031 3.861039 3.392827 2.146934 33 H 3.398237 3.857516 3.388635 2.149599 1.083853 34 H 3.886773 3.393575 2.151585 1.083548 2.151988 35 H 3.401853 2.146630 1.083673 2.150792 3.389375 36 H 2.150128 1.084794 2.144525 3.390147 3.858408 37 H 2.124723 2.603262 3.975686 4.760133 4.513246 31 32 33 34 35 31 C 0.000000 32 H 1.081744 0.000000 33 H 2.145919 2.468526 0.000000 34 H 3.396528 4.288292 2.479836 0.000000 35 H 3.863061 4.944619 4.287751 2.481375 0.000000 36 H 3.385935 4.280472 4.942187 4.285439 2.464482 37 H 3.369149 3.713653 5.460976 5.820975 4.654887 36 37 36 H 0.000000 37 H 2.379972 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.918813 0.491652 -1.006278 2 6 0 -0.774452 -1.021560 -0.586392 3 1 0 -1.085256 -1.624110 -1.446736 4 6 0 0.577614 -1.511726 -0.140441 5 6 0 1.009702 -1.380826 1.179861 6 6 0 2.267854 -1.837585 1.557374 7 6 0 3.113360 -2.424718 0.619723 8 6 0 2.688317 -2.562154 -0.697800 9 6 0 1.424608 -2.114932 -1.070969 10 1 0 1.091832 -2.242005 -2.095708 11 1 0 3.334501 -3.026960 -1.433045 12 1 0 4.093510 -2.779102 0.915989 13 1 0 2.589418 -1.734487 2.587125 14 1 0 0.353836 -0.929267 1.912122 15 8 0 -1.733913 -1.152923 0.458091 16 6 0 -2.815498 -0.282012 0.145516 17 8 0 -2.198710 0.853139 -0.481902 18 6 0 -3.474131 0.157586 1.439236 19 1 0 -3.929785 -0.699047 1.937799 20 1 0 -2.734421 0.602002 2.104567 21 1 0 -4.252644 0.892174 1.230367 22 6 0 -3.805817 -0.938880 -0.815925 23 1 0 -4.259725 -1.814456 -0.348795 24 1 0 -4.594505 -0.230582 -1.073708 25 1 0 -3.314869 -1.250505 -1.738653 26 6 0 0.148668 1.451894 -0.530818 27 6 0 1.239367 1.726205 -1.357829 28 6 0 2.247825 2.590508 -0.944659 29 6 0 2.172223 3.203777 0.302375 30 6 0 1.081114 2.947372 1.127558 31 6 0 0.076656 2.078184 0.713293 32 1 0 -0.777273 1.895989 1.351870 33 1 0 1.009065 3.428567 2.096061 34 1 0 2.952660 3.882931 0.624471 35 1 0 3.086971 2.791885 -1.600120 36 1 0 1.299632 1.263529 -2.337154 37 1 0 -0.953538 0.535014 -2.098912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4641279 0.3604031 0.2508838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.7353350208 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.13D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.74D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000338 -0.000083 0.000652 Ang= -0.08 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. Inv3: Mode=1 IEnd= 20734923. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 5.89D-15 for 2624 1387. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 2603 988. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -809.333129812 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000017548 -0.000011686 0.000036147 2 6 0.000017480 0.000052971 -0.000037840 3 1 0.000019137 -0.000000520 0.000007182 4 6 0.000012850 -0.000018312 -0.000008573 5 6 0.000006971 0.000019186 -0.000064609 6 6 -0.000002922 -0.000007616 -0.000000561 7 6 0.000006472 0.000003764 0.000004081 8 6 -0.000008431 0.000002410 0.000003508 9 6 -0.000017601 -0.000004306 -0.000007186 10 1 0.000013295 -0.000000905 0.000001987 11 1 0.000008293 0.000004283 0.000003198 12 1 -0.000007897 0.000005957 0.000006093 13 1 -0.000010619 -0.000004242 -0.000001375 14 1 -0.000014865 -0.000009690 0.000009282 15 8 -0.000052135 -0.000000250 0.000064774 16 6 0.000049727 -0.000075706 -0.000010533 17 8 -0.000057771 0.000018769 -0.000061219 18 6 0.000032260 0.000033810 -0.000003944 19 1 -0.000004757 -0.000014389 0.000009387 20 1 -0.000012781 0.000008850 -0.000007064 21 1 0.000000338 -0.000014137 -0.000015835 22 6 -0.000020687 0.000034332 0.000005213 23 1 -0.000000483 -0.000011007 0.000015072 24 1 0.000005234 -0.000008980 -0.000014654 25 1 0.000015740 0.000002064 -0.000000561 26 6 -0.000017724 -0.000039736 -0.000010616 27 6 -0.000021476 0.000007550 0.000065879 28 6 0.000012607 0.000000895 -0.000008173 29 6 0.000002343 -0.000004296 0.000006538 30 6 -0.000000728 0.000009510 -0.000007416 31 6 0.000035644 0.000002050 0.000014031 32 1 -0.000007064 0.000005661 0.000009467 33 1 -0.000007375 -0.000004603 -0.000002072 34 1 -0.000007795 0.000008149 -0.000004780 35 1 0.000001022 0.000010633 0.000000358 36 1 0.000023052 -0.000006649 0.000011667 37 1 0.000028196 0.000006186 -0.000006854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075706 RMS 0.000021810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121234 RMS 0.000022660 Search for a local minimum. Step number 10 out of a maximum of 216 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 9 10 DE= -4.83D-07 DEPred=-3.51D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.03D-03 DXMaxT set to 3.92D-01 ITU= 0 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00251 0.00331 0.00494 0.00668 Eigenvalues --- 0.01440 0.01499 0.01664 0.02101 0.02118 Eigenvalues --- 0.02126 0.02128 0.02130 0.02136 0.02140 Eigenvalues --- 0.02143 0.02144 0.02147 0.02148 0.02151 Eigenvalues --- 0.02154 0.02158 0.02171 0.02214 0.04255 Eigenvalues --- 0.04561 0.04949 0.05163 0.05512 0.05652 Eigenvalues --- 0.05742 0.05771 0.05905 0.08099 0.08530 Eigenvalues --- 0.09274 0.10292 0.14173 0.14342 0.15397 Eigenvalues --- 0.15779 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16016 0.16054 0.16192 Eigenvalues --- 0.19359 0.20394 0.21218 0.21974 0.22000 Eigenvalues --- 0.22008 0.22037 0.22636 0.23552 0.23793 Eigenvalues --- 0.25086 0.25372 0.29145 0.30444 0.30928 Eigenvalues --- 0.32030 0.33659 0.33970 0.34282 0.34291 Eigenvalues --- 0.34321 0.34338 0.34480 0.34841 0.35009 Eigenvalues --- 0.35133 0.35161 0.35175 0.35176 0.35182 Eigenvalues --- 0.35198 0.35422 0.35559 0.35878 0.36609 Eigenvalues --- 0.38397 0.40222 0.41870 0.41880 0.41971 Eigenvalues --- 0.42011 0.42426 0.45786 0.45867 0.46021 Eigenvalues --- 0.46175 0.46306 0.46320 0.46534 0.51095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.34519712D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.70768 -2.00000 0.58921 -0.29689 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00359884 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98011 -0.00009 0.00008 0.00002 0.00010 2.98021 R2 2.70157 0.00000 -0.00024 -0.00001 -0.00025 2.70132 R3 2.85820 -0.00005 -0.00007 -0.00010 -0.00017 2.85803 R4 2.06745 0.00003 -0.00006 0.00012 0.00006 2.06750 R5 2.06997 0.00002 -0.00007 0.00007 0.00000 2.06997 R6 2.84541 -0.00003 -0.00002 -0.00005 -0.00008 2.84534 R7 2.69163 0.00003 -0.00011 0.00012 0.00000 2.69163 R8 2.63685 0.00000 -0.00000 0.00004 0.00004 2.63689 R9 2.63692 0.00000 -0.00006 0.00002 -0.00004 2.63688 R10 2.62807 0.00001 -0.00007 0.00004 -0.00003 2.62804 R11 2.04429 0.00001 -0.00003 0.00005 0.00003 2.04432 R12 2.63127 0.00002 0.00002 0.00007 0.00008 2.63135 R13 2.04791 0.00001 -0.00004 0.00005 0.00001 2.04792 R14 2.62897 0.00001 -0.00007 0.00004 -0.00003 2.62894 R15 2.04759 0.00001 -0.00004 0.00005 0.00001 2.04761 R16 2.62952 0.00001 0.00001 0.00005 0.00006 2.62958 R17 2.04770 0.00001 -0.00004 0.00005 0.00001 2.04772 R18 2.05014 0.00001 -0.00005 0.00006 0.00002 2.05015 R19 2.68980 0.00007 0.00002 0.00020 0.00022 2.69002 R20 2.71401 0.00005 -0.00017 0.00006 -0.00011 2.71390 R21 2.86638 -0.00002 -0.00000 -0.00008 -0.00008 2.86630 R22 2.88861 -0.00000 -0.00002 0.00002 0.00000 2.88861 R23 2.06145 0.00002 -0.00007 0.00008 0.00001 2.06146 R24 2.05914 0.00002 -0.00005 0.00007 0.00002 2.05916 R25 2.06087 0.00002 -0.00006 0.00008 0.00003 2.06089 R26 2.06221 0.00002 -0.00007 0.00008 0.00001 2.06221 R27 2.06159 0.00002 -0.00006 0.00008 0.00002 2.06161 R28 2.06107 0.00001 -0.00003 0.00005 0.00001 2.06108 R29 2.63806 -0.00002 -0.00006 0.00001 -0.00005 2.63801 R30 2.63563 -0.00003 -0.00007 -0.00003 -0.00010 2.63554 R31 2.62850 0.00001 -0.00004 0.00004 -0.00001 2.62849 R32 2.04996 0.00002 -0.00005 0.00008 0.00004 2.05000 R33 2.62999 0.00001 -0.00001 0.00007 0.00006 2.63004 R34 2.04785 0.00001 -0.00003 0.00004 0.00001 2.04786 R35 2.63018 0.00001 -0.00006 0.00005 -0.00000 2.63017 R36 2.04761 0.00001 -0.00004 0.00006 0.00002 2.04763 R37 2.62940 0.00001 -0.00000 0.00005 0.00005 2.62944 R38 2.04818 0.00001 -0.00004 0.00005 0.00001 2.04820 R39 2.04420 -0.00000 -0.00005 0.00005 -0.00001 2.04420 A1 1.79971 0.00005 0.00008 0.00023 0.00031 1.80002 A2 2.04979 -0.00012 -0.00037 -0.00023 -0.00059 2.04919 A3 1.88267 0.00002 -0.00016 0.00007 -0.00009 1.88259 A4 1.93481 0.00004 0.00025 -0.00012 0.00013 1.93494 A5 1.90486 -0.00002 0.00018 0.00002 0.00020 1.90507 A6 1.88724 0.00004 0.00004 0.00004 0.00008 1.88732 A7 1.86788 0.00004 0.00003 0.00022 0.00025 1.86813 A8 2.06397 -0.00012 -0.00033 -0.00027 -0.00060 2.06337 A9 1.79474 0.00002 -0.00000 0.00001 0.00001 1.79475 A10 1.88424 0.00003 0.00009 0.00010 0.00019 1.88443 A11 1.91144 -0.00002 0.00012 -0.00001 0.00012 1.91156 A12 1.93656 0.00005 0.00011 -0.00004 0.00006 1.93662 A13 2.12676 -0.00001 -0.00003 -0.00001 -0.00003 2.12672 A14 2.08090 0.00001 0.00005 0.00001 0.00006 2.08096 A15 2.07553 0.00000 -0.00002 -0.00000 -0.00003 2.07550 A16 2.10155 -0.00000 0.00002 -0.00001 0.00001 2.10156 A17 2.08507 0.00001 0.00006 0.00007 0.00013 2.08520 A18 2.09652 -0.00001 -0.00008 -0.00007 -0.00014 2.09637 A19 2.10022 0.00000 -0.00001 0.00001 0.00000 2.10023 A20 2.08879 -0.00000 0.00004 -0.00003 0.00000 2.08879 A21 2.09418 0.00000 -0.00003 0.00002 -0.00001 2.09417 A22 2.08734 -0.00000 0.00001 -0.00001 -0.00001 2.08733 A23 2.09795 0.00000 -0.00001 -0.00000 -0.00001 2.09794 A24 2.09787 0.00000 0.00000 0.00001 0.00002 2.09789 A25 2.09405 -0.00000 -0.00001 -0.00001 -0.00002 2.09403 A26 2.09760 0.00001 -0.00001 0.00004 0.00003 2.09763 A27 2.09148 -0.00000 0.00002 -0.00003 -0.00001 2.09146 A28 2.10755 0.00000 0.00002 0.00002 0.00004 2.10759 A29 2.08786 -0.00000 -0.00000 -0.00001 -0.00001 2.08785 A30 2.08776 -0.00000 -0.00002 -0.00002 -0.00003 2.08772 A31 1.86962 -0.00004 0.00008 -0.00017 -0.00009 1.86953 A32 1.82679 -0.00001 -0.00001 -0.00005 -0.00006 1.82673 A33 1.89650 -0.00001 0.00010 -0.00003 0.00007 1.89657 A34 1.94710 0.00001 -0.00018 0.00005 -0.00013 1.94697 A35 1.90712 -0.00002 0.00000 -0.00023 -0.00022 1.90690 A36 1.92102 0.00002 0.00009 0.00013 0.00021 1.92123 A37 1.96025 0.00001 0.00000 0.00011 0.00011 1.96036 A38 1.92290 -0.00004 0.00000 -0.00029 -0.00028 1.92262 A39 1.92154 0.00001 0.00004 0.00006 0.00010 1.92164 A40 1.92220 -0.00001 0.00003 -0.00008 -0.00005 1.92215 A41 1.91966 0.00001 -0.00014 0.00006 -0.00008 1.91959 A42 1.90156 -0.00000 0.00004 0.00002 0.00006 1.90163 A43 1.89473 -0.00001 -0.00002 -0.00002 -0.00004 1.89469 A44 1.90374 -0.00000 0.00005 -0.00004 0.00001 1.90374 A45 1.92306 -0.00000 -0.00010 0.00002 -0.00008 1.92298 A46 1.91558 -0.00000 0.00005 -0.00002 0.00002 1.91560 A47 1.94258 0.00001 -0.00010 0.00014 0.00004 1.94262 A48 1.89797 0.00000 0.00002 -0.00002 -0.00001 1.89796 A49 1.89667 -0.00000 0.00005 -0.00004 0.00001 1.89668 A50 1.88705 -0.00001 0.00009 -0.00008 0.00001 1.88706 A51 2.08282 -0.00005 -0.00009 -0.00014 -0.00023 2.08260 A52 2.12828 0.00004 0.00008 0.00004 0.00012 2.12840 A53 2.07208 0.00002 0.00001 0.00010 0.00011 2.07218 A54 2.10899 -0.00000 0.00000 -0.00004 -0.00004 2.10895 A55 2.08796 -0.00002 0.00006 -0.00008 -0.00002 2.08793 A56 2.08623 0.00002 -0.00006 0.00012 0.00006 2.08629 A57 2.09508 -0.00001 0.00001 -0.00003 -0.00002 2.09506 A58 2.09119 0.00001 0.00000 0.00002 0.00003 2.09122 A59 2.09687 0.00000 -0.00002 0.00001 -0.00001 2.09686 A60 2.08592 -0.00000 -0.00002 0.00003 0.00001 2.08593 A61 2.09835 0.00000 -0.00001 -0.00000 -0.00001 2.09835 A62 2.09887 -0.00000 0.00003 -0.00003 -0.00000 2.09887 A63 2.09958 -0.00000 0.00000 -0.00001 -0.00001 2.09958 A64 2.09451 0.00000 0.00001 0.00002 0.00003 2.09454 A65 2.08908 -0.00000 -0.00001 -0.00001 -0.00002 2.08906 A66 2.10460 -0.00001 0.00000 -0.00005 -0.00005 2.10455 A67 2.08484 0.00001 -0.00004 0.00002 -0.00002 2.08482 A68 2.09361 0.00000 0.00004 0.00004 0.00008 2.09369 D1 1.68566 -0.00000 0.00081 0.00112 0.00193 1.68759 D2 -2.46739 -0.00001 0.00072 0.00125 0.00197 -2.46542 D3 -0.32750 -0.00000 0.00066 0.00104 0.00169 -0.32581 D4 -2.46467 0.00001 0.00097 0.00101 0.00198 -2.46270 D5 -0.33454 0.00001 0.00089 0.00114 0.00202 -0.33252 D6 1.80535 0.00001 0.00082 0.00092 0.00174 1.80709 D7 -0.32836 -0.00001 0.00063 0.00096 0.00159 -0.32677 D8 1.80177 -0.00002 0.00055 0.00109 0.00164 1.80341 D9 -2.34152 -0.00001 0.00048 0.00088 0.00136 -2.34017 D10 -0.03264 -0.00003 -0.00064 -0.00156 -0.00220 -0.03484 D11 -2.24093 0.00006 -0.00039 -0.00137 -0.00176 -2.24269 D12 1.96541 0.00000 -0.00071 -0.00136 -0.00207 1.96334 D13 1.63411 -0.00004 -0.00376 -0.00108 -0.00484 1.62927 D14 -1.51004 -0.00002 -0.00291 -0.00107 -0.00398 -1.51402 D15 -2.58730 -0.00003 -0.00372 -0.00103 -0.00474 -2.59204 D16 0.55174 -0.00001 -0.00286 -0.00103 -0.00389 0.54785 D17 -0.49986 -0.00001 -0.00332 -0.00104 -0.00437 -0.50422 D18 2.63918 0.00002 -0.00247 -0.00104 -0.00351 2.63567 D19 1.49107 -0.00003 -0.00299 -0.00119 -0.00418 1.48689 D20 -1.65108 -0.00001 -0.00240 -0.00089 -0.00329 -1.65438 D21 -2.67030 -0.00004 -0.00310 -0.00101 -0.00411 -2.67441 D22 0.47074 -0.00002 -0.00252 -0.00071 -0.00323 0.46751 D23 -0.57564 -0.00001 -0.00283 -0.00098 -0.00381 -0.57945 D24 2.56540 0.00001 -0.00225 -0.00068 -0.00292 2.56247 D25 0.57787 0.00002 -0.00048 -0.00024 -0.00072 0.57716 D26 -1.40364 -0.00002 -0.00056 -0.00049 -0.00105 -1.40469 D27 2.80117 -0.00009 -0.00082 -0.00059 -0.00140 2.79976 D28 -3.13526 0.00001 0.00022 0.00033 0.00055 -3.13471 D29 0.01686 0.00002 0.00035 0.00054 0.00088 0.01775 D30 0.00688 -0.00001 -0.00036 0.00003 -0.00033 0.00656 D31 -3.12417 -0.00000 -0.00024 0.00023 -0.00000 -3.12417 D32 3.12548 -0.00001 -0.00027 -0.00032 -0.00059 3.12489 D33 -0.02248 -0.00001 -0.00020 -0.00034 -0.00054 -0.02301 D34 -0.01665 0.00001 0.00029 -0.00003 0.00027 -0.01638 D35 3.11858 0.00001 0.00037 -0.00005 0.00032 3.11890 D36 0.00577 0.00000 0.00019 -0.00001 0.00018 0.00595 D37 -3.13616 0.00000 0.00015 -0.00001 0.00014 -3.13602 D38 3.13676 -0.00000 0.00006 -0.00021 -0.00015 3.13661 D39 -0.00517 -0.00000 0.00002 -0.00021 -0.00019 -0.00536 D40 -0.00881 0.00000 0.00005 -0.00002 0.00003 -0.00878 D41 3.14069 -0.00000 -0.00002 -0.00000 -0.00002 3.14067 D42 3.13312 0.00000 0.00010 -0.00002 0.00008 3.13320 D43 -0.00056 0.00000 0.00002 -0.00000 0.00002 -0.00054 D44 -0.00088 -0.00000 -0.00012 0.00002 -0.00010 -0.00097 D45 -3.13049 -0.00000 -0.00012 0.00001 -0.00011 -3.13060 D46 3.13280 0.00000 -0.00005 0.00001 -0.00004 3.13276 D47 0.00319 -0.00000 -0.00005 -0.00001 -0.00006 0.00313 D48 0.01374 -0.00000 -0.00006 -0.00000 -0.00006 0.01369 D49 -3.12149 -0.00000 -0.00013 0.00002 -0.00011 -3.12160 D50 -3.13979 -0.00000 -0.00006 0.00002 -0.00004 -3.13983 D51 0.00817 -0.00000 -0.00013 0.00004 -0.00010 0.00808 D52 -0.61135 -0.00003 0.00006 -0.00077 -0.00071 -0.61205 D53 -2.64719 -0.00000 0.00002 -0.00047 -0.00045 -2.64764 D54 1.46555 -0.00001 0.00007 -0.00062 -0.00055 1.46500 D55 0.38443 0.00005 0.00038 0.00152 0.00190 0.38633 D56 2.41293 0.00003 0.00049 0.00135 0.00185 2.41478 D57 -1.70999 0.00003 0.00056 0.00142 0.00198 -1.70801 D58 -1.13773 -0.00001 -0.00080 0.00026 -0.00054 -1.13827 D59 0.95952 -0.00001 -0.00070 0.00026 -0.00043 0.95908 D60 3.05827 -0.00001 -0.00071 0.00020 -0.00051 3.05776 D61 -3.12134 0.00001 -0.00084 0.00045 -0.00040 -3.12174 D62 -1.02410 0.00001 -0.00074 0.00045 -0.00029 -1.02439 D63 1.07465 0.00001 -0.00075 0.00039 -0.00036 1.07429 D64 1.02491 -0.00000 -0.00096 0.00037 -0.00059 1.02432 D65 3.12215 -0.00000 -0.00086 0.00038 -0.00048 3.12168 D66 -1.06229 -0.00000 -0.00087 0.00032 -0.00055 -1.06284 D67 1.10039 -0.00000 -0.00028 -0.00025 -0.00053 1.09986 D68 -3.09323 -0.00000 -0.00029 -0.00028 -0.00057 -3.09380 D69 -1.00492 -0.00000 -0.00021 -0.00031 -0.00052 -1.00544 D70 3.12032 0.00001 -0.00035 -0.00020 -0.00054 3.11978 D71 -1.07330 0.00000 -0.00036 -0.00022 -0.00059 -1.07388 D72 1.01502 0.00000 -0.00028 -0.00025 -0.00053 1.01448 D73 -1.03382 -0.00000 -0.00028 -0.00032 -0.00060 -1.03442 D74 1.05575 -0.00000 -0.00029 -0.00035 -0.00064 1.05511 D75 -3.13912 -0.00000 -0.00021 -0.00038 -0.00059 -3.13971 D76 -3.12664 0.00001 0.00041 -0.00016 0.00024 -3.12639 D77 0.02005 0.00001 0.00039 0.00011 0.00050 0.02055 D78 0.01743 -0.00001 -0.00042 -0.00017 -0.00059 0.01684 D79 -3.11907 -0.00001 -0.00044 0.00010 -0.00033 -3.11940 D80 3.13116 -0.00001 -0.00038 0.00003 -0.00035 3.13080 D81 -0.02763 -0.00000 -0.00033 0.00026 -0.00008 -0.02770 D82 -0.01298 0.00001 0.00047 0.00003 0.00050 -0.01248 D83 3.11142 0.00002 0.00052 0.00026 0.00078 3.11220 D84 -0.00988 0.00001 0.00011 0.00023 0.00034 -0.00953 D85 -3.14137 0.00000 0.00007 0.00005 0.00012 -3.14125 D86 3.12663 0.00000 0.00012 -0.00004 0.00009 3.12672 D87 -0.00486 -0.00000 0.00009 -0.00022 -0.00014 -0.00500 D88 -0.00238 0.00000 0.00016 -0.00016 -0.00000 -0.00238 D89 -3.13417 -0.00000 0.00001 -0.00011 -0.00009 -3.13427 D90 3.12908 0.00000 0.00020 0.00003 0.00023 3.12930 D91 -0.00272 0.00000 0.00005 0.00008 0.00013 -0.00259 D92 0.00677 -0.00000 -0.00012 0.00003 -0.00009 0.00669 D93 -3.13061 -0.00001 -0.00016 -0.00002 -0.00018 -3.13079 D94 3.13857 0.00000 0.00003 -0.00003 0.00001 3.13857 D95 0.00118 -0.00000 -0.00001 -0.00007 -0.00008 0.00110 D96 0.00101 -0.00000 -0.00020 0.00004 -0.00017 0.00084 D97 -3.12330 -0.00001 -0.00025 -0.00019 -0.00045 -3.12375 D98 3.13841 -0.00000 -0.00016 0.00009 -0.00008 3.13833 D99 0.01409 -0.00001 -0.00021 -0.00014 -0.00035 0.01374 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018334 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-6.323467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026860 -0.000782 0.007362 2 6 0 -0.032584 -0.006149 1.584404 3 1 0 1.013392 0.011703 1.909180 4 6 0 -0.759429 1.102985 2.297575 5 6 0 -2.129785 1.040324 2.553094 6 6 0 -2.772471 2.085926 3.207092 7 6 0 -2.056241 3.210722 3.608048 8 6 0 -0.689073 3.279141 3.359973 9 6 0 -0.045774 2.226760 2.715790 10 1 0 1.023871 2.278076 2.541949 11 1 0 -0.120506 4.145435 3.676938 12 1 0 -2.559290 4.024534 4.116697 13 1 0 -3.836241 2.022545 3.404085 14 1 0 -2.688820 0.166110 2.247263 15 8 0 -0.605718 -1.272728 1.894352 16 6 0 -0.198116 -2.177960 0.874177 17 8 0 -0.162844 -1.384979 -0.322659 18 6 0 -1.256332 -3.254956 0.729680 19 1 0 -1.308791 -3.853584 1.640123 20 1 0 -2.230343 -2.801655 0.547510 21 1 0 -1.007596 -3.912396 -0.104143 22 6 0 1.186552 -2.759182 1.159589 23 1 0 1.166776 -3.343953 2.080749 24 1 0 1.490020 -3.409526 0.337915 25 1 0 1.933615 -1.971180 1.262205 26 6 0 -1.084328 0.825618 -0.689918 27 6 0 -0.790564 2.138556 -1.062268 28 6 0 -1.745384 2.932499 -1.688906 29 6 0 -3.008939 2.417301 -1.962759 30 6 0 -3.305943 1.104696 -1.607736 31 6 0 -2.350090 0.314856 -0.976382 32 1 0 -2.581202 -0.709773 -0.717754 33 1 0 -4.284103 0.692138 -1.826259 34 1 0 -3.752858 3.030897 -2.456904 35 1 0 -1.499495 3.949465 -1.971178 36 1 0 0.196190 2.543902 -0.865214 37 1 0 0.954364 0.352391 -0.323500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577062 0.000000 3 H 2.167762 1.095383 0.000000 4 C 2.645759 1.505688 2.117697 0.000000 5 C 3.462217 2.536083 3.369309 1.395382 0.000000 6 C 4.704360 3.810102 4.507741 2.417795 1.390699 7 C 5.234223 4.305645 4.747896 2.800288 2.414325 8 C 4.736710 3.791669 3.959714 2.422662 2.781907 9 C 3.506834 2.503216 2.584362 1.395377 2.403581 10 H 3.566702 2.692708 2.353073 2.149585 3.387875 11 H 5.537660 4.649955 4.636640 3.401083 3.865480 12 H 6.285142 5.389170 5.808614 3.883832 3.396298 13 H 5.490261 4.679171 5.458677 3.396575 2.144979 14 H 3.482965 2.743109 3.720822 2.145418 1.081806 15 O 2.348117 1.424350 2.066761 2.414587 2.847267 16 C 2.349638 2.290979 2.708063 3.620185 4.111868 17 O 1.429478 2.356911 2.883636 3.662173 4.245104 18 C 3.552886 3.575313 4.148968 4.657989 4.747335 19 H 4.376453 4.053957 4.517231 5.030072 5.045581 20 H 3.604440 3.704072 4.504547 4.524658 4.335122 21 H 4.034229 4.365846 4.851435 5.566317 5.731462 22 C 3.226262 3.040715 2.875705 4.471933 5.232226 23 H 4.111021 3.581307 3.363538 4.851035 5.505661 24 H 3.745627 3.931289 3.794846 5.409533 6.149079 25 H 3.049682 2.798410 2.279740 4.216037 5.219843 26 C 1.512406 2.640178 3.437760 3.017882 3.414119 27 C 2.510800 3.489866 4.075200 3.515953 4.008799 28 C 3.799314 4.720582 5.393340 4.495694 4.660757 29 C 4.315240 5.226295 6.079305 4.993813 4.802281 30 C 3.818770 4.705168 5.676265 4.662209 4.324350 31 C 2.542592 3.468645 4.442001 3.724264 3.609992 32 H 2.748295 3.505777 4.510257 3.961965 3.736986 33 H 4.686835 5.495056 6.517664 5.440417 4.892960 34 H 5.398772 6.276643 7.134098 5.939910 5.629994 35 H 4.657008 5.517325 6.072705 5.183860 5.415663 36 H 2.699363 3.543406 3.844100 3.604537 4.399516 37 H 1.094076 2.177778 2.259295 3.220329 4.273175 6 7 8 9 10 6 C 0.000000 7 C 1.392450 0.000000 8 C 2.405760 1.391176 0.000000 9 C 2.774182 2.409623 1.391514 0.000000 10 H 3.858956 3.390204 2.146036 1.084893 0.000000 11 H 3.390464 2.150698 1.083605 2.147255 2.466744 12 H 2.151982 1.083546 2.150803 3.392977 4.285906 13 H 1.083711 2.149829 3.389047 3.857861 4.942596 14 H 2.148014 3.394342 3.863687 3.384005 4.281509 15 O 4.206978 5.014190 4.782730 3.637954 3.960196 16 C 5.500048 6.321754 6.016658 4.776641 4.912329 17 O 5.596113 6.336867 5.965963 4.721285 4.799192 18 C 6.079578 7.122489 7.066445 5.954771 6.252847 19 H 6.314708 7.371285 7.363267 6.302607 6.622074 20 H 5.590682 6.748769 6.874703 5.895654 6.353846 21 H 7.075234 8.100545 7.988727 6.823955 7.032113 22 C 6.583403 7.221524 6.694849 5.366563 5.226027 23 H 6.802198 7.462188 6.996139 5.736409 5.642724 24 H 7.523363 8.191301 7.656340 6.307192 6.117506 25 H 6.510755 6.947952 6.232575 4.863495 4.530072 26 C 4.429999 5.010574 4.751592 3.826309 4.122997 27 C 4.707246 4.956141 4.568091 3.851781 4.037576 28 C 5.073696 5.313357 5.169829 4.773687 5.098743 29 C 5.185854 5.707104 5.869925 5.541252 6.047754 30 C 4.942669 5.762075 6.021159 5.529973 6.110973 31 C 4.562516 5.430413 5.509077 4.753670 5.255140 32 H 4.822544 5.861606 6.009946 5.180815 5.705213 33 H 5.437123 6.390487 6.820105 6.399118 7.054859 34 H 5.825374 6.300356 6.579092 6.414504 6.955027 35 H 5.648693 5.655393 5.433902 5.200835 5.434081 36 H 5.060273 5.052540 4.379095 3.603153 3.516316 37 H 5.418443 5.717593 4.983445 3.708210 3.453099 11 12 13 14 15 11 H 0.000000 12 H 2.481063 0.000000 13 H 4.288099 2.479189 0.000000 14 H 4.947245 4.289405 2.470053 0.000000 15 O 5.724468 6.067639 4.855347 2.556192 0.000000 16 C 6.917139 7.386475 6.105786 3.685599 1.423496 17 O 6.825251 7.396869 6.244492 3.923128 2.263598 18 C 8.046255 8.133914 6.454486 4.007340 2.389349 19 H 8.339361 8.352360 6.635394 4.293139 2.686962 20 H 7.906123 7.710003 5.831966 3.450650 2.605956 21 H 8.944951 9.122396 7.452008 4.998984 3.335167 22 C 7.464528 8.294252 7.289109 4.975829 2.441649 23 H 7.765040 8.504307 7.455246 5.216693 2.732481 24 H 8.415480 9.270456 8.202307 5.821811 3.373502 25 H 6.889363 8.017662 7.336806 5.187027 2.708441 26 C 5.569522 5.959206 5.076074 3.411214 3.363120 27 C 5.190050 5.788522 5.407210 4.294988 4.518033 28 C 5.736177 5.963222 5.580166 4.902694 5.641144 29 C 6.567775 6.304377 5.444564 4.784833 5.853981 30 C 6.879017 6.469318 5.122696 4.015321 5.020755 31 C 6.426334 6.304358 4.930855 3.244804 3.715423 32 H 6.995812 6.766540 5.101984 3.093555 3.323034 33 H 7.716604 7.028412 5.415447 4.406271 5.588754 34 H 7.215275 6.754565 5.947682 5.609668 6.881796 35 H 5.817322 6.179889 6.169835 5.789950 6.558389 36 H 4.826629 5.882549 5.895695 4.864637 4.777544 37 H 5.616586 6.748759 6.295570 4.462771 3.161287 16 17 18 19 20 16 C 0.000000 17 O 1.436133 0.000000 18 C 1.516780 2.408309 0.000000 19 H 2.151277 3.355551 1.090878 0.000000 20 H 2.150734 2.653058 1.089663 1.774716 0.000000 21 H 2.149567 2.673798 1.090577 1.771057 1.775812 22 C 1.528589 2.430301 2.529485 2.766833 3.471543 23 H 2.162935 3.373698 2.775746 2.565602 3.766342 24 H 2.157344 2.695757 2.778457 3.118699 3.775519 25 H 2.176603 2.692687 3.479573 3.768218 4.305697 26 C 3.500463 2.422963 4.323879 5.232056 4.000211 27 C 4.767926 3.654634 5.702455 6.593726 5.391663 28 C 5.922856 4.797049 6.661331 7.571260 6.173918 29 C 6.088132 5.024691 6.518846 7.429351 5.843386 30 C 5.156967 4.210579 5.354529 6.254738 4.589289 31 C 3.777524 2.846197 4.104937 5.030536 3.471199 32 H 3.220081 2.541744 3.213768 4.130638 2.469811 33 H 5.676717 4.853865 5.592833 6.444524 4.696733 34 H 7.131934 6.078089 7.476558 8.375869 6.735222 35 H 6.880041 5.741127 7.697886 8.600317 7.242620 36 H 5.047469 3.982384 6.187105 7.033457 6.038115 37 H 3.027428 2.065578 4.359969 5.164100 4.566074 21 22 23 24 25 21 H 0.000000 22 C 2.782302 0.000000 23 H 3.134450 1.091276 0.000000 24 H 2.585804 1.090958 1.773770 0.000000 25 H 3.779676 1.090679 1.772727 1.766331 0.000000 26 C 4.774704 4.629078 5.489024 5.061635 4.554211 27 C 6.130182 5.730050 6.615711 6.159771 5.451078 28 C 7.064587 7.007525 7.879392 7.402508 6.803687 29 C 6.893830 7.358476 8.184045 7.712693 7.354454 30 C 5.719651 6.539889 7.307572 6.867679 6.719415 31 C 4.520260 5.149749 5.924633 5.508615 5.346714 32 H 3.620712 4.681930 5.368228 4.997795 5.088709 33 H 5.907870 7.124252 7.827314 7.405930 7.435852 34 H 7.828236 8.426257 9.242933 8.762296 8.437329 35 H 8.095471 7.875436 8.759056 8.271871 7.569349 36 H 6.611515 5.762235 6.654891 6.210058 5.284933 37 H 4.699556 3.454758 4.414578 3.856996 2.978653 26 27 28 29 30 26 C 0.000000 27 C 1.395975 0.000000 28 C 2.423617 1.390936 0.000000 29 C 2.803160 2.410346 1.391759 0.000000 30 C 2.419886 2.773722 2.404744 1.391828 0.000000 31 C 1.394666 2.401120 2.779463 2.413979 1.391442 32 H 2.144489 3.382019 3.861071 3.392873 2.147001 33 H 3.398184 3.857541 3.388683 2.149619 1.083860 34 H 3.886714 3.393592 2.151616 1.083557 2.151993 35 H 3.401825 2.146647 1.083679 2.150818 3.389404 36 H 2.150106 1.084814 2.144572 3.390204 3.858444 37 H 2.124728 2.604023 3.976170 4.760125 4.512809 31 32 33 34 35 31 C 0.000000 32 H 1.081742 0.000000 33 H 2.145936 2.468605 0.000000 34 H 3.396555 4.288360 2.479865 0.000000 35 H 3.863097 4.944660 4.287799 2.481399 0.000000 36 H 3.385934 4.280427 4.942233 4.285513 2.464571 37 H 3.368543 3.712662 5.460335 5.820974 4.655664 36 37 36 H 0.000000 37 H 2.381387 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.919651 0.492327 -1.005819 2 6 0 -0.776633 -1.021044 -0.585847 3 1 0 -1.087471 -1.623591 -1.446185 4 6 0 0.575153 -1.511391 -0.139382 5 6 0 1.008745 -1.375954 1.179991 6 6 0 2.266864 -1.832419 1.557906 7 6 0 3.110991 -2.423630 0.621512 8 6 0 2.684563 -2.565371 -0.695089 9 6 0 1.420805 -2.118461 -1.068584 10 1 0 1.086982 -2.248793 -2.092581 11 1 0 3.329656 -3.033250 -1.429354 12 1 0 4.091143 -2.777764 0.918099 13 1 0 2.589539 -1.725883 2.586964 14 1 0 0.354019 -0.921367 1.911419 15 8 0 -1.736424 -1.151599 0.458437 16 6 0 -2.816818 -0.278980 0.145980 17 8 0 -2.198174 0.855928 -0.479913 18 6 0 -3.475565 0.160517 1.439625 19 1 0 -3.933110 -0.695731 1.937126 20 1 0 -2.735517 0.603088 2.105828 21 1 0 -4.252656 0.896650 1.230830 22 6 0 -3.807331 -0.933944 -0.816562 23 1 0 -4.262099 -1.809651 -0.350506 24 1 0 -4.595373 -0.224724 -1.073827 25 1 0 -3.316337 -1.244972 -1.739474 26 6 0 0.150124 1.450541 -0.531707 27 6 0 1.243004 1.718318 -1.357936 28 6 0 2.253875 2.580374 -0.945986 29 6 0 2.178722 3.197580 0.299166 30 6 0 1.085655 2.947345 1.123650 31 6 0 0.078706 2.080445 0.710554 32 1 0 -0.776514 1.902685 1.348650 33 1 0 1.014037 3.431500 2.090717 34 1 0 2.961105 3.874942 0.620338 35 1 0 3.094686 2.776795 -1.600826 36 1 0 1.302952 1.252447 -2.335786 37 1 0 -0.955503 0.535469 -2.098457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4649636 0.3602464 0.2509847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.9304787070 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.13D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.75D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000586 -0.000013 0.000646 Ang= 0.10 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. Inv3: Mode=1 IEnd= 20624652. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1293 1272. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1481 481. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -809.333131251 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000014990 0.000015654 0.000038269 2 6 0.000014366 0.000065757 -0.000032593 3 1 0.000005503 -0.000002790 0.000012391 4 6 0.000008147 -0.000001410 0.000001327 5 6 -0.000001407 -0.000002412 -0.000000527 6 6 0.000008107 0.000002877 0.000003399 7 6 -0.000000432 -0.000005788 -0.000002593 8 6 -0.000006253 -0.000004936 0.000004423 9 6 -0.000012090 -0.000001547 0.000003240 10 1 0.000007576 -0.000002881 0.000003358 11 1 0.000004223 0.000000614 0.000003370 12 1 -0.000005907 0.000002662 0.000002580 13 1 -0.000007647 -0.000003401 -0.000002365 14 1 -0.000002793 -0.000004482 0.000001535 15 8 -0.000042774 -0.000034317 0.000023348 16 6 0.000029516 -0.000065966 0.000020076 17 8 -0.000041381 0.000008648 -0.000032943 18 6 0.000024909 0.000017157 -0.000003323 19 1 -0.000005924 -0.000008011 0.000008489 20 1 -0.000007904 0.000010221 -0.000007169 21 1 -0.000002714 -0.000011308 -0.000010416 22 6 -0.000024903 0.000024340 -0.000003920 23 1 0.000003691 -0.000008028 0.000012239 24 1 0.000005653 -0.000004874 -0.000011944 25 1 0.000013411 -0.000003348 0.000000382 26 6 -0.000030126 -0.000020483 -0.000008926 27 6 -0.000007003 0.000030185 -0.000013934 28 6 0.000012925 -0.000005861 0.000010359 29 6 -0.000000239 -0.000011404 0.000004525 30 6 0.000002044 0.000022621 -0.000009962 31 6 0.000021979 -0.000000418 -0.000000669 32 1 -0.000000400 -0.000005966 -0.000002005 33 1 -0.000004037 -0.000000288 -0.000001805 34 1 -0.000003351 0.000005475 -0.000003107 35 1 0.000000991 0.000006479 0.000000864 36 1 0.000008297 -0.000004094 0.000005445 37 1 0.000020957 0.000001321 -0.000011419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065966 RMS 0.000016119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059243 RMS 0.000007771 Search for a local minimum. Step number 11 out of a maximum of 216 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 9 10 11 DE= -1.44D-06 DEPred=-6.32D-07 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 6.5876D-01 4.7850D-02 Trust test= 2.28D+00 RLast= 1.59D-02 DXMaxT set to 3.92D-01 ITU= 1 0 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00228 0.00330 0.00470 0.00626 Eigenvalues --- 0.01375 0.01497 0.01705 0.02094 0.02121 Eigenvalues --- 0.02125 0.02128 0.02131 0.02135 0.02140 Eigenvalues --- 0.02144 0.02144 0.02146 0.02148 0.02151 Eigenvalues --- 0.02155 0.02160 0.02185 0.02209 0.04296 Eigenvalues --- 0.04564 0.04949 0.05267 0.05515 0.05648 Eigenvalues --- 0.05738 0.05756 0.05940 0.08077 0.08529 Eigenvalues --- 0.09418 0.10318 0.14176 0.14437 0.15294 Eigenvalues --- 0.15616 0.15950 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16052 0.16117 Eigenvalues --- 0.20010 0.20469 0.21671 0.21973 0.22001 Eigenvalues --- 0.22021 0.22034 0.22815 0.23580 0.23797 Eigenvalues --- 0.25074 0.25361 0.29244 0.30826 0.31145 Eigenvalues --- 0.32233 0.33691 0.33958 0.34282 0.34290 Eigenvalues --- 0.34324 0.34343 0.34479 0.34811 0.35006 Eigenvalues --- 0.35132 0.35160 0.35175 0.35176 0.35182 Eigenvalues --- 0.35195 0.35444 0.35613 0.36184 0.36886 Eigenvalues --- 0.37937 0.40860 0.41818 0.41904 0.41954 Eigenvalues --- 0.41992 0.44542 0.45824 0.46006 0.46115 Eigenvalues --- 0.46291 0.46324 0.46518 0.46724 0.51713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.21372836D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61760 -1.27480 1.02212 -0.36492 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00256344 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98021 0.00000 0.00039 0.00002 0.00041 2.98062 R2 2.70132 0.00003 -0.00014 0.00010 -0.00005 2.70127 R3 2.85803 0.00002 -0.00014 0.00013 -0.00001 2.85802 R4 2.06750 0.00002 0.00004 0.00004 0.00007 2.06758 R5 2.06997 0.00001 0.00000 0.00001 0.00002 2.06999 R6 2.84534 -0.00000 0.00001 0.00001 0.00002 2.84536 R7 2.69163 0.00006 -0.00011 0.00015 0.00005 2.69168 R8 2.63689 0.00000 0.00002 -0.00001 0.00002 2.63691 R9 2.63688 -0.00000 -0.00002 0.00000 -0.00001 2.63687 R10 2.62804 0.00000 -0.00001 0.00000 -0.00001 2.62803 R11 2.04432 0.00000 0.00001 -0.00001 0.00001 2.04432 R12 2.63135 -0.00000 0.00004 -0.00002 0.00001 2.63136 R13 2.04792 0.00001 0.00001 0.00001 0.00002 2.04793 R14 2.62894 0.00000 -0.00001 0.00000 -0.00001 2.62894 R15 2.04761 0.00001 0.00001 0.00001 0.00002 2.04762 R16 2.62958 0.00000 0.00003 -0.00001 0.00002 2.62960 R17 2.04772 0.00001 0.00001 0.00001 0.00001 2.04773 R18 2.05015 0.00001 0.00001 0.00001 0.00002 2.05017 R19 2.69002 0.00002 0.00009 -0.00001 0.00008 2.69010 R20 2.71390 0.00004 -0.00031 0.00011 -0.00021 2.71369 R21 2.86630 -0.00001 -0.00001 -0.00003 -0.00004 2.86626 R22 2.88861 -0.00000 0.00006 -0.00004 0.00002 2.88863 R23 2.06146 0.00001 -0.00000 0.00003 0.00002 2.06148 R24 2.05916 0.00001 0.00001 0.00002 0.00004 2.05920 R25 2.06089 0.00001 0.00001 0.00002 0.00003 2.06092 R26 2.06221 0.00001 0.00000 0.00003 0.00003 2.06224 R27 2.06161 0.00001 0.00001 0.00002 0.00003 2.06164 R28 2.06108 0.00001 0.00002 0.00002 0.00003 2.06112 R29 2.63801 0.00002 -0.00006 0.00006 0.00001 2.63802 R30 2.63554 -0.00001 0.00002 -0.00001 0.00001 2.63555 R31 2.62849 -0.00001 0.00003 -0.00003 0.00000 2.62849 R32 2.05000 0.00001 0.00003 -0.00001 0.00002 2.05002 R33 2.63004 0.00001 0.00000 -0.00001 -0.00000 2.63004 R34 2.04786 0.00000 0.00001 0.00001 0.00001 2.04787 R35 2.63017 -0.00001 0.00003 -0.00003 0.00000 2.63018 R36 2.04763 0.00001 0.00001 0.00001 0.00002 2.04764 R37 2.62944 0.00001 -0.00002 0.00003 0.00001 2.62945 R38 2.04820 0.00001 0.00001 0.00001 0.00002 2.04822 R39 2.04420 0.00001 0.00001 0.00001 0.00003 2.04422 A1 1.80002 0.00000 0.00020 -0.00006 0.00014 1.80016 A2 2.04919 0.00001 -0.00009 0.00015 0.00006 2.04925 A3 1.88259 0.00000 -0.00018 0.00008 -0.00010 1.88249 A4 1.93494 -0.00001 -0.00014 -0.00012 -0.00025 1.93469 A5 1.90507 0.00000 0.00021 -0.00003 0.00018 1.90524 A6 1.88732 -0.00000 0.00003 -0.00002 0.00001 1.88733 A7 1.86813 0.00000 0.00006 0.00004 0.00009 1.86822 A8 2.06337 0.00001 -0.00023 0.00018 -0.00005 2.06331 A9 1.79475 -0.00000 0.00011 0.00003 0.00012 1.79488 A10 1.88443 -0.00000 0.00006 -0.00008 -0.00002 1.88441 A11 1.91156 -0.00000 0.00011 -0.00012 -0.00001 1.91155 A12 1.93662 -0.00001 -0.00007 -0.00005 -0.00012 1.93651 A13 2.12672 -0.00001 -0.00004 -0.00002 -0.00006 2.12666 A14 2.08096 0.00001 0.00005 0.00003 0.00007 2.08103 A15 2.07550 -0.00000 -0.00001 -0.00000 -0.00001 2.07550 A16 2.10156 -0.00000 0.00001 -0.00000 0.00000 2.10157 A17 2.08520 0.00000 0.00001 -0.00003 -0.00002 2.08518 A18 2.09637 -0.00000 -0.00002 0.00003 0.00001 2.09638 A19 2.10023 0.00000 -0.00001 0.00001 0.00000 2.10023 A20 2.08879 -0.00000 0.00002 -0.00002 -0.00000 2.08879 A21 2.09417 0.00000 -0.00001 0.00001 0.00000 2.09417 A22 2.08733 -0.00000 0.00000 -0.00001 -0.00000 2.08733 A23 2.09794 -0.00000 -0.00000 -0.00000 -0.00001 2.09793 A24 2.09789 0.00000 0.00000 0.00001 0.00001 2.09790 A25 2.09403 0.00000 -0.00001 0.00000 -0.00000 2.09402 A26 2.09763 0.00000 0.00000 0.00001 0.00002 2.09765 A27 2.09146 -0.00000 0.00000 -0.00002 -0.00001 2.09145 A28 2.10759 0.00000 0.00001 -0.00000 0.00001 2.10760 A29 2.08785 -0.00000 -0.00000 -0.00001 -0.00001 2.08784 A30 2.08772 0.00000 -0.00001 0.00001 0.00000 2.08773 A31 1.86953 -0.00000 0.00008 0.00001 0.00008 1.86962 A32 1.82673 -0.00001 -0.00008 -0.00008 -0.00016 1.82657 A33 1.89657 -0.00001 0.00006 -0.00006 0.00000 1.89657 A34 1.94697 0.00001 -0.00012 0.00008 -0.00004 1.94693 A35 1.90690 -0.00000 -0.00023 0.00003 -0.00020 1.90670 A36 1.92123 0.00000 0.00028 -0.00002 0.00026 1.92149 A37 1.96036 0.00000 0.00007 0.00005 0.00012 1.96048 A38 1.92262 0.00000 -0.00018 0.00005 -0.00015 1.92247 A39 1.92164 0.00000 0.00006 0.00002 0.00008 1.92172 A40 1.92215 -0.00001 -0.00008 -0.00008 -0.00016 1.92199 A41 1.91959 0.00001 -0.00006 0.00009 0.00003 1.91961 A42 1.90163 0.00000 0.00008 -0.00002 0.00006 1.90169 A43 1.89469 -0.00001 0.00001 0.00001 0.00001 1.89471 A44 1.90374 -0.00000 -0.00000 -0.00002 -0.00002 1.90373 A45 1.92298 0.00000 -0.00004 0.00005 0.00001 1.92299 A46 1.91560 -0.00000 0.00006 -0.00005 0.00001 1.91561 A47 1.94262 0.00002 -0.00003 0.00009 0.00006 1.94268 A48 1.89796 -0.00000 0.00002 0.00000 0.00002 1.89799 A49 1.89668 -0.00001 -0.00002 -0.00004 -0.00006 1.89662 A50 1.88706 -0.00001 0.00002 -0.00006 -0.00005 1.88702 A51 2.08260 -0.00001 0.00000 0.00001 0.00002 2.08261 A52 2.12840 0.00001 -0.00007 0.00003 -0.00004 2.12836 A53 2.07218 -0.00000 0.00007 -0.00004 0.00003 2.07221 A54 2.10895 0.00000 -0.00004 0.00003 -0.00001 2.10894 A55 2.08793 -0.00001 0.00002 -0.00004 -0.00003 2.08790 A56 2.08629 0.00001 0.00002 0.00002 0.00004 2.08633 A57 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A58 2.09122 0.00000 -0.00000 0.00002 0.00001 2.09123 A59 2.09686 -0.00000 0.00000 -0.00001 -0.00001 2.09686 A60 2.08593 0.00000 0.00001 -0.00000 0.00001 2.08594 A61 2.09835 0.00000 -0.00000 0.00001 0.00000 2.09835 A62 2.09887 -0.00000 -0.00001 -0.00000 -0.00001 2.09885 A63 2.09958 0.00000 -0.00001 0.00002 0.00001 2.09958 A64 2.09454 -0.00000 0.00000 -0.00001 -0.00001 2.09453 A65 2.08906 -0.00000 0.00001 -0.00001 0.00000 2.08907 A66 2.10455 -0.00000 -0.00003 -0.00000 -0.00003 2.10453 A67 2.08482 0.00000 -0.00005 0.00001 -0.00004 2.08478 A68 2.09369 0.00000 0.00007 -0.00001 0.00007 2.09376 D1 1.68759 0.00000 0.00285 0.00001 0.00287 1.69045 D2 -2.46542 0.00001 0.00281 0.00006 0.00288 -2.46254 D3 -0.32581 0.00001 0.00267 0.00012 0.00279 -0.32302 D4 -2.46270 -0.00000 0.00277 -0.00009 0.00268 -2.46002 D5 -0.33252 -0.00000 0.00273 -0.00004 0.00269 -0.32983 D6 1.80709 -0.00000 0.00258 0.00002 0.00260 1.80969 D7 -0.32677 -0.00000 0.00260 0.00004 0.00264 -0.32412 D8 1.80341 0.00000 0.00256 0.00009 0.00265 1.80606 D9 -2.34017 0.00000 0.00241 0.00015 0.00257 -2.33760 D10 -0.03484 -0.00001 -0.00319 -0.00019 -0.00338 -0.03822 D11 -2.24269 -0.00001 -0.00313 -0.00026 -0.00339 -2.24607 D12 1.96334 -0.00000 -0.00321 -0.00014 -0.00335 1.95999 D13 1.62927 -0.00000 0.00013 -0.00028 -0.00015 1.62912 D14 -1.51402 -0.00000 0.00029 -0.00020 0.00010 -1.51392 D15 -2.59204 -0.00000 0.00022 -0.00035 -0.00013 -2.59217 D16 0.54785 -0.00000 0.00038 -0.00026 0.00011 0.54796 D17 -0.50422 -0.00001 0.00041 -0.00047 -0.00006 -0.50429 D18 2.63567 -0.00001 0.00057 -0.00039 0.00018 2.63585 D19 1.48689 -0.00000 -0.00134 0.00045 -0.00089 1.48600 D20 -1.65438 -0.00000 -0.00116 0.00026 -0.00090 -1.65527 D21 -2.67441 0.00001 -0.00138 0.00055 -0.00082 -2.67523 D22 0.46751 0.00000 -0.00120 0.00037 -0.00083 0.46668 D23 -0.57945 -0.00000 -0.00125 0.00033 -0.00093 -0.58037 D24 2.56247 -0.00000 -0.00108 0.00014 -0.00093 2.56154 D25 0.57716 0.00000 -0.00130 0.00002 -0.00128 0.57587 D26 -1.40469 -0.00000 -0.00146 0.00002 -0.00145 -1.40614 D27 2.79976 0.00001 -0.00156 0.00022 -0.00134 2.79843 D28 -3.13471 0.00000 0.00009 -0.00006 0.00003 -3.13468 D29 0.01775 0.00000 0.00019 -0.00010 0.00009 0.01784 D30 0.00656 0.00000 -0.00009 0.00012 0.00003 0.00659 D31 -3.12417 0.00000 0.00001 0.00008 0.00010 -3.12408 D32 3.12489 -0.00000 -0.00009 0.00008 -0.00001 3.12488 D33 -0.02301 -0.00000 -0.00008 0.00003 -0.00005 -0.02306 D34 -0.01638 -0.00000 0.00008 -0.00009 -0.00001 -0.01640 D35 3.11890 -0.00000 0.00009 -0.00014 -0.00005 3.11885 D36 0.00595 -0.00000 0.00003 -0.00004 -0.00001 0.00594 D37 -3.13602 -0.00000 0.00004 -0.00009 -0.00005 -3.13606 D38 3.13661 -0.00000 -0.00007 0.00000 -0.00007 3.13654 D39 -0.00536 -0.00000 -0.00006 -0.00005 -0.00011 -0.00547 D40 -0.00878 -0.00000 0.00004 -0.00008 -0.00003 -0.00881 D41 3.14067 -0.00000 0.00003 -0.00006 -0.00003 3.14065 D42 3.13320 -0.00000 0.00003 -0.00002 0.00001 3.13320 D43 -0.00054 0.00000 0.00001 -0.00001 0.00001 -0.00053 D44 -0.00097 0.00000 -0.00005 0.00010 0.00005 -0.00092 D45 -3.13060 0.00000 -0.00005 0.00008 0.00003 -3.13058 D46 3.13276 0.00000 -0.00004 0.00009 0.00005 3.13281 D47 0.00313 0.00000 -0.00004 0.00006 0.00002 0.00316 D48 0.01369 -0.00000 -0.00001 -0.00002 -0.00003 0.01366 D49 -3.12160 0.00000 -0.00003 0.00003 0.00001 -3.12159 D50 -3.13983 0.00000 -0.00001 0.00001 -0.00001 -3.13983 D51 0.00808 0.00000 -0.00003 0.00006 0.00003 0.00811 D52 -0.61205 -0.00000 -0.00071 -0.00010 -0.00081 -0.61286 D53 -2.64764 0.00000 -0.00043 -0.00006 -0.00049 -2.64814 D54 1.46500 -0.00000 -0.00049 -0.00013 -0.00062 1.46438 D55 0.38633 0.00001 0.00255 0.00020 0.00274 0.38907 D56 2.41478 0.00000 0.00247 0.00010 0.00257 2.41735 D57 -1.70801 0.00001 0.00259 0.00017 0.00276 -1.70526 D58 -1.13827 -0.00000 -0.00023 0.00035 0.00012 -1.13815 D59 0.95908 -0.00001 -0.00014 0.00029 0.00015 0.95923 D60 3.05776 -0.00001 -0.00023 0.00028 0.00004 3.05780 D61 -3.12174 0.00001 -0.00005 0.00046 0.00042 -3.12132 D62 -1.02439 0.00001 0.00004 0.00040 0.00044 -1.02394 D63 1.07429 0.00000 -0.00005 0.00039 0.00034 1.07463 D64 1.02432 0.00001 -0.00029 0.00044 0.00015 1.02447 D65 3.12168 0.00000 -0.00020 0.00038 0.00018 3.12185 D66 -1.06284 0.00000 -0.00029 0.00036 0.00007 -1.06276 D67 1.09986 0.00000 -0.00056 0.00008 -0.00047 1.09939 D68 -3.09380 0.00000 -0.00052 0.00008 -0.00043 -3.09423 D69 -1.00544 -0.00000 -0.00048 0.00003 -0.00044 -1.00588 D70 3.11978 -0.00000 -0.00055 0.00002 -0.00054 3.11924 D71 -1.07388 -0.00000 -0.00052 0.00002 -0.00050 -1.07438 D72 1.01448 -0.00000 -0.00048 -0.00003 -0.00051 1.01397 D73 -1.03442 0.00000 -0.00060 0.00007 -0.00053 -1.03495 D74 1.05511 0.00000 -0.00056 0.00007 -0.00050 1.05462 D75 -3.13971 -0.00000 -0.00052 0.00002 -0.00050 -3.14022 D76 -3.12639 0.00000 -0.00007 0.00031 0.00024 -3.12615 D77 0.02055 0.00000 0.00017 0.00004 0.00021 0.02076 D78 0.01684 0.00000 -0.00022 0.00023 0.00000 0.01685 D79 -3.11940 0.00000 0.00001 -0.00004 -0.00003 -3.11943 D80 3.13080 -0.00000 -0.00002 -0.00014 -0.00016 3.13064 D81 -0.02770 -0.00000 0.00016 -0.00027 -0.00011 -0.02782 D82 -0.01248 -0.00000 0.00014 -0.00006 0.00008 -0.01240 D83 3.11220 -0.00000 0.00031 -0.00018 0.00013 3.11233 D84 -0.00953 -0.00000 0.00019 -0.00027 -0.00008 -0.00962 D85 -3.14125 -0.00000 0.00009 -0.00013 -0.00004 -3.14129 D86 3.12672 -0.00000 -0.00005 -0.00000 -0.00005 3.12666 D87 -0.00500 -0.00000 -0.00015 0.00014 -0.00001 -0.00500 D88 -0.00238 -0.00000 -0.00007 0.00015 0.00008 -0.00230 D89 -3.13427 0.00000 -0.00006 0.00010 0.00004 -3.13423 D90 3.12930 -0.00000 0.00004 -0.00000 0.00004 3.12934 D91 -0.00259 0.00000 0.00004 -0.00005 -0.00001 -0.00259 D92 0.00669 0.00000 -0.00002 0.00002 0.00000 0.00669 D93 -3.13079 0.00000 -0.00005 -0.00003 -0.00008 -3.13087 D94 3.13857 0.00000 -0.00002 0.00007 0.00004 3.13862 D95 0.00110 -0.00000 -0.00006 0.00002 -0.00004 0.00106 D96 0.00084 0.00000 -0.00002 -0.00007 -0.00008 0.00076 D97 -3.12375 -0.00000 -0.00020 0.00006 -0.00013 -3.12388 D98 3.13833 0.00000 0.00002 -0.00002 0.00000 3.13833 D99 0.01374 0.00000 -0.00016 0.00011 -0.00005 0.01369 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009838 0.001800 NO RMS Displacement 0.002563 0.001200 NO Predicted change in Energy=-1.068954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027878 -0.002021 0.007033 2 6 0 -0.032561 -0.006444 1.584298 3 1 0 1.013588 0.012611 1.908475 4 6 0 -0.760045 1.102452 2.297214 5 6 0 -2.130386 1.039009 2.552667 6 6 0 -2.773756 2.084363 3.206380 7 6 0 -2.058243 3.209696 3.607135 8 6 0 -0.691096 3.278876 3.359173 9 6 0 -0.047112 2.226742 2.715249 10 1 0 1.022529 2.278651 2.541500 11 1 0 -0.123057 4.145577 3.676001 12 1 0 -2.561843 4.023327 4.115545 13 1 0 -3.837516 2.020385 3.403282 14 1 0 -2.688844 0.164346 2.247049 15 8 0 -0.604362 -1.273332 1.895563 16 6 0 -0.198148 -2.178634 0.874837 17 8 0 -0.166706 -1.386084 -0.322259 18 6 0 -1.255672 -3.256644 0.733089 19 1 0 -1.305745 -3.854926 1.643909 20 1 0 -2.230415 -2.804150 0.552716 21 1 0 -1.008152 -3.914243 -0.100988 22 6 0 1.187760 -2.758305 1.157427 23 1 0 1.170764 -3.342283 2.079165 24 1 0 1.489889 -3.409076 0.335577 25 1 0 1.934382 -1.969545 1.257582 26 6 0 -1.084358 0.825747 -0.690105 27 6 0 -0.788659 2.138011 -1.063309 28 6 0 -1.742631 2.933259 -1.689589 29 6 0 -3.007228 2.420020 -1.962302 30 6 0 -3.306169 1.108085 -1.606422 31 6 0 -2.351197 0.316957 -0.975338 32 1 0 -2.583821 -0.707140 -0.715903 33 1 0 -4.285203 0.697080 -1.823999 34 1 0 -3.750497 3.034617 -2.456201 35 1 0 -1.495273 3.949694 -1.972515 36 1 0 0.198940 2.541766 -0.867166 37 1 0 0.953784 0.349331 -0.324601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577278 0.000000 3 H 2.168029 1.095391 0.000000 4 C 2.645913 1.505701 2.117698 0.000000 5 C 3.461869 2.536057 3.369429 1.395391 0.000000 6 C 4.704112 3.810089 4.507847 2.417802 1.390694 7 C 5.234333 4.305672 4.747940 2.800301 2.414330 8 C 4.737192 3.791726 3.959666 2.422671 2.781909 9 C 3.507447 2.503275 2.584249 1.395369 2.403575 10 H 3.567680 2.692789 2.352815 2.149579 3.387878 11 H 5.538316 4.650020 4.636541 3.401090 3.865490 12 H 6.285243 5.389206 5.808675 3.883853 3.396306 13 H 5.489806 4.679148 5.458829 3.396588 2.144979 14 H 3.482253 2.743036 3.720975 2.145419 1.081810 15 O 2.348427 1.424376 2.066779 2.414521 2.847360 16 C 2.349408 2.291105 2.708924 3.620001 4.111190 17 O 1.429453 2.357192 2.885414 3.661489 4.242913 18 C 3.553478 3.575521 4.149591 4.657666 4.746433 19 H 4.376891 4.054054 4.517426 5.029930 5.045441 20 H 3.605671 3.704305 4.505083 4.524024 4.333553 21 H 4.034611 4.366103 4.852376 5.565982 5.730271 22 C 3.224637 3.040417 2.876176 4.471969 5.232245 23 H 4.109479 3.580601 3.362908 4.850901 5.506135 24 H 3.744273 3.931292 3.795895 5.409631 6.148768 25 H 3.047210 2.798102 2.280453 4.216389 5.220248 26 C 1.512399 2.640403 3.437323 3.017585 3.413975 27 C 2.510808 3.490013 4.073932 3.516577 4.010401 28 C 3.799312 4.720649 5.391938 4.495768 4.662110 29 C 4.315216 5.226350 6.078280 4.992924 4.802185 30 C 3.818739 4.705250 5.675814 4.660596 4.322645 31 C 2.542560 3.468774 4.441935 3.722682 3.607899 32 H 2.748213 3.505827 4.510738 3.959755 3.733389 33 H 4.686815 5.495124 6.517441 5.438332 4.890332 34 H 5.398758 6.276682 7.132981 5.938941 5.629917 35 H 4.657028 5.517379 6.071004 5.184393 5.417815 36 H 2.699356 3.543536 3.842455 3.606186 4.402193 37 H 1.094116 2.177922 2.259112 3.221539 4.273924 6 7 8 9 10 6 C 0.000000 7 C 1.392458 0.000000 8 C 2.405760 1.391173 0.000000 9 C 2.774179 2.409628 1.391524 0.000000 10 H 3.858963 3.390218 2.146055 1.084904 0.000000 11 H 3.390479 2.150711 1.083613 2.147263 2.466753 12 H 2.151992 1.083554 2.150814 3.392996 4.285935 13 H 1.083719 2.149844 3.389057 3.857866 4.942611 14 H 2.148020 3.394355 3.863692 3.383997 4.281504 15 O 4.206974 5.014059 4.782497 3.637709 3.959873 16 C 5.499363 6.321353 6.016589 4.776742 4.912760 17 O 5.593926 6.335553 5.965717 4.721574 4.800591 18 C 6.078495 7.121644 7.065981 5.954586 6.253002 19 H 6.314390 7.370847 7.362816 6.302270 6.621729 20 H 5.588802 6.747255 6.873784 5.895187 6.353878 21 H 7.073848 8.099591 7.988380 6.823964 7.032663 22 C 6.583559 7.221817 6.695173 5.366788 5.226269 23 H 6.802819 7.462547 6.996048 5.736015 5.641863 24 H 7.523168 8.191488 7.656862 6.307746 6.118395 25 H 6.511417 6.948812 6.233438 4.864148 4.530683 26 C 4.429535 5.009784 4.750701 3.825585 4.122278 27 C 4.708900 4.957156 4.568309 3.851657 4.036685 28 C 5.074875 5.313315 5.168673 4.772478 5.096738 29 C 5.184828 5.704628 5.866873 5.538873 6.045094 30 C 4.939600 5.758061 6.017315 5.527177 6.108446 31 C 4.559501 5.427045 5.506078 4.751475 5.253420 32 H 4.817974 5.857175 6.006412 5.178355 5.703629 33 H 5.432655 6.385124 6.815318 6.395784 7.052019 34 H 5.824245 6.297493 6.575575 6.411834 6.951998 35 H 5.651100 5.656591 5.433562 5.200083 5.432131 36 H 5.063588 5.055727 4.381489 3.604647 3.516608 37 H 5.419660 5.719487 4.985785 3.710411 3.455652 11 12 13 14 15 11 H 0.000000 12 H 2.481093 0.000000 13 H 4.288125 2.479200 0.000000 14 H 4.947258 4.289422 2.470061 0.000000 15 O 5.724175 6.067508 4.855417 2.556468 0.000000 16 C 6.917210 7.386038 6.104899 3.684574 1.423539 17 O 6.825485 7.395438 6.241677 3.919994 2.263402 18 C 8.045894 8.132962 6.453130 4.006149 2.389368 19 H 8.338836 8.351864 6.635099 4.293167 2.686986 20 H 7.905350 7.708309 5.829634 3.448607 2.605895 21 H 8.944816 9.121301 7.450169 4.997289 3.335217 22 C 7.464920 8.294608 7.289248 4.975663 2.441657 23 H 7.764786 8.504787 7.456163 5.217394 2.732277 24 H 8.416223 9.270669 8.201896 5.821072 3.373551 25 H 6.890321 8.018635 7.337464 5.187172 2.708681 26 C 5.568505 5.958335 5.075712 3.411554 3.364849 27 C 5.189836 5.789571 5.409233 4.297037 4.519530 28 C 5.734308 5.963132 5.582044 4.905030 5.643083 29 C 6.564026 6.301522 5.444132 4.786237 5.856427 30 C 6.874776 6.464794 5.119742 4.015093 5.023426 31 C 6.423230 6.300686 4.927791 3.243620 3.717866 32 H 6.992356 6.761708 5.096944 3.090243 3.325446 33 H 7.711393 7.022255 5.410732 4.405178 5.591624 34 H 7.210856 6.751170 5.947250 5.611250 6.884362 35 H 5.816105 6.181219 6.173129 5.792943 6.560164 36 H 4.828691 5.885946 5.899283 4.867213 4.778383 37 H 5.619241 6.750761 6.296513 4.462772 3.160693 16 17 18 19 20 16 C 0.000000 17 O 1.436023 0.000000 18 C 1.516758 2.408029 0.000000 19 H 2.151324 3.355355 1.090890 0.000000 20 H 2.150613 2.652430 1.089683 1.774780 0.000000 21 H 2.149577 2.673683 1.090591 1.771086 1.775828 22 C 1.528600 2.430440 2.529578 2.767093 3.471555 23 H 2.162962 3.373777 2.776121 2.566193 3.766649 24 H 2.157373 2.696211 2.778373 3.118666 3.775413 25 H 2.176671 2.692748 3.479678 3.768598 4.305686 26 C 3.501531 2.422724 4.326747 5.235010 4.004272 27 C 4.768494 3.654480 5.705037 6.596339 5.395846 28 C 5.923948 4.796859 6.664938 7.575125 6.179298 29 C 6.089984 5.024414 6.523618 7.434698 5.849846 30 C 5.159357 4.210247 5.359916 6.260816 4.596162 31 C 3.779780 2.845850 4.109686 5.035675 3.477189 32 H 3.222915 2.541332 3.219243 4.136513 2.476235 33 H 5.679565 4.853536 5.598989 6.451690 4.704204 34 H 7.133932 6.077818 7.481690 8.381737 6.742064 35 H 6.880868 5.740989 7.701234 8.603867 7.247870 36 H 5.047220 3.982289 6.188560 7.034717 6.041245 37 H 3.025922 2.065712 4.359296 5.162971 4.566535 21 22 23 24 25 21 H 0.000000 22 C 2.782414 0.000000 23 H 3.134945 1.091292 0.000000 24 H 2.585728 1.090973 1.773809 0.000000 25 H 3.779691 1.090696 1.772715 1.766329 0.000000 26 C 4.777067 4.628318 5.488798 5.060879 4.551916 27 C 6.132211 5.728159 6.614234 6.157827 5.447339 28 C 7.067630 7.006183 7.878693 7.401061 6.800274 29 C 6.898092 7.358375 8.184937 7.712501 7.352240 30 C 5.724595 6.540889 7.309737 6.868644 6.718460 31 C 4.524523 5.150741 5.926570 5.509606 5.346046 32 H 3.625791 4.684172 5.371526 5.000118 5.089446 33 H 5.913724 7.126142 7.830626 7.407831 7.435742 34 H 7.832889 8.426306 9.244090 8.762240 8.435145 35 H 8.098234 7.873529 8.757670 8.269823 7.565279 36 H 6.612424 5.759123 6.651867 6.206905 5.279985 37 H 4.698644 3.450878 4.410576 3.853423 2.973561 26 27 28 29 30 26 C 0.000000 27 C 1.395979 0.000000 28 C 2.423613 1.390939 0.000000 29 C 2.803144 2.410346 1.391758 0.000000 30 C 2.419875 2.773730 2.404751 1.391830 0.000000 31 C 1.394671 2.401147 2.779486 2.413990 1.391446 32 H 2.144481 3.382039 3.861110 3.392921 2.147057 33 H 3.398187 3.857558 3.388692 2.149621 1.083869 34 H 3.886708 3.393603 2.151625 1.083566 2.151994 35 H 3.401833 2.146661 1.083685 2.150817 3.389412 36 H 2.150099 1.084823 2.144609 3.390230 3.858463 37 H 2.124756 2.604068 3.976246 4.760192 4.512867 31 32 33 34 35 31 C 0.000000 32 H 1.081755 0.000000 33 H 2.145949 2.468686 0.000000 34 H 3.396568 4.288417 2.479853 0.000000 35 H 3.863127 4.944706 4.287804 2.481401 0.000000 36 H 3.385953 4.280424 4.942260 4.285556 2.464633 37 H 3.368591 3.712667 5.460412 5.821060 4.655761 36 37 36 H 0.000000 37 H 2.381373 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.919767 0.495229 -1.004302 2 6 0 -0.778485 -1.019255 -0.586949 3 1 0 -1.089221 -1.620013 -1.448583 4 6 0 0.572535 -1.511631 -0.140353 5 6 0 1.005590 -1.378008 1.179391 6 6 0 2.262996 -1.836257 1.557505 7 6 0 3.106958 -2.427483 0.620960 8 6 0 2.681044 -2.567465 -0.695993 9 6 0 1.417981 -2.118742 -1.069703 10 1 0 1.084524 -2.247710 -2.094002 11 1 0 3.325977 -3.035358 -1.430400 12 1 0 4.086574 -2.782986 0.917711 13 1 0 2.585264 -1.731076 2.586839 14 1 0 0.350953 -0.923476 1.910939 15 8 0 -1.739095 -1.150965 0.456472 16 6 0 -2.817812 -0.275515 0.145959 17 8 0 -2.196575 0.860352 -0.475357 18 6 0 -3.476828 0.160947 1.440468 19 1 0 -3.936121 -0.696095 1.935006 20 1 0 -2.736453 0.600263 2.108491 21 1 0 -4.252564 0.899027 1.233441 22 6 0 -3.808546 -0.925731 -0.819589 23 1 0 -4.264789 -1.802512 -0.356972 24 1 0 -4.595475 -0.214542 -1.074884 25 1 0 -3.317387 -1.234159 -1.743306 26 6 0 0.152406 1.450968 -0.530637 27 6 0 1.244316 1.718156 -1.358343 28 6 0 2.257449 2.577716 -0.946724 29 6 0 2.185522 3.193054 0.299541 30 6 0 1.093448 2.943407 1.125521 31 6 0 0.084264 2.078924 0.712800 32 1 0 -0.770133 1.901499 1.352112 33 1 0 1.024399 3.426090 2.093519 34 1 0 2.969662 3.868514 0.620466 35 1 0 3.097495 2.773704 -1.602685 36 1 0 1.301700 1.253760 -2.337059 37 1 0 -0.957479 0.540075 -2.096848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4650980 0.3601372 0.2510094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.9247969032 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.13D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.74D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000395 -0.000028 0.000766 Ang= -0.10 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. Inv3: Mode=1 IEnd= 20514675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 1456 436. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2603 1802. Error on total polarization charges = 0.01619 SCF Done: E(RB3LYP) = -809.333131425 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000019031 0.000017646 0.000037044 2 6 0.000020001 0.000059040 -0.000033823 3 1 -0.000004009 -0.000001363 0.000002067 4 6 -0.000000152 -0.000006244 0.000003936 5 6 0.000002964 -0.000002312 0.000004164 6 6 0.000002070 0.000001905 0.000001438 7 6 -0.000001668 -0.000004866 -0.000000901 8 6 -0.000002958 -0.000003491 0.000002951 9 6 -0.000003687 -0.000000329 0.000004365 10 1 0.000000142 -0.000001690 0.000002517 11 1 0.000000317 -0.000002709 0.000002510 12 1 -0.000002574 -0.000001499 0.000000699 13 1 -0.000002233 -0.000002702 -0.000001629 14 1 -0.000002376 -0.000000048 0.000000436 15 8 -0.000033895 -0.000031615 0.000014563 16 6 0.000020049 -0.000047764 0.000032974 17 8 -0.000028220 0.000003876 -0.000039411 18 6 0.000011307 0.000014405 -0.000007386 19 1 -0.000001296 -0.000000155 0.000000371 20 1 -0.000002179 0.000004940 -0.000005211 21 1 -0.000002647 -0.000005620 -0.000002585 22 6 -0.000015862 0.000016519 -0.000006247 23 1 0.000001197 -0.000003768 0.000002529 24 1 0.000001714 -0.000001774 -0.000003737 25 1 0.000004654 -0.000007268 0.000000918 26 6 -0.000022192 -0.000016508 0.000002541 27 6 -0.000005486 0.000023232 -0.000007276 28 6 0.000017373 -0.000003285 0.000001425 29 6 -0.000004795 -0.000009391 0.000004638 30 6 0.000001047 0.000017369 -0.000007738 31 6 0.000022164 -0.000004025 -0.000006207 32 1 0.000001782 -0.000003601 -0.000001863 33 1 0.000001730 0.000000709 -0.000001679 34 1 0.000001466 0.000002868 0.000000184 35 1 0.000001146 0.000002343 0.000002137 36 1 0.000001066 -0.000002225 0.000003003 37 1 0.000005010 -0.000000599 -0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059040 RMS 0.000013372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047381 RMS 0.000006716 Search for a local minimum. Step number 12 out of a maximum of 216 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 9 10 11 12 DE= -1.74D-07 DEPred=-1.07D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.17D-02 DXMaxT set to 3.92D-01 ITU= 0 1 0 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00183 0.00328 0.00451 0.00620 Eigenvalues --- 0.01380 0.01500 0.01738 0.02092 0.02119 Eigenvalues --- 0.02126 0.02128 0.02132 0.02135 0.02140 Eigenvalues --- 0.02144 0.02144 0.02147 0.02148 0.02151 Eigenvalues --- 0.02155 0.02166 0.02178 0.02210 0.04333 Eigenvalues --- 0.04563 0.04950 0.05215 0.05508 0.05646 Eigenvalues --- 0.05731 0.05759 0.05959 0.08119 0.08529 Eigenvalues --- 0.09234 0.10342 0.14225 0.14406 0.15296 Eigenvalues --- 0.15432 0.15943 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16009 0.16015 0.16053 0.16094 Eigenvalues --- 0.20048 0.20680 0.21679 0.21991 0.22001 Eigenvalues --- 0.22028 0.22048 0.23346 0.23723 0.23954 Eigenvalues --- 0.25226 0.25894 0.29308 0.31004 0.31038 Eigenvalues --- 0.32359 0.33707 0.33968 0.34277 0.34290 Eigenvalues --- 0.34329 0.34340 0.34482 0.34776 0.35002 Eigenvalues --- 0.35131 0.35161 0.35174 0.35176 0.35182 Eigenvalues --- 0.35193 0.35446 0.35647 0.36121 0.36808 Eigenvalues --- 0.37469 0.40939 0.41715 0.41900 0.41965 Eigenvalues --- 0.41991 0.43570 0.45775 0.45897 0.46020 Eigenvalues --- 0.46163 0.46315 0.46362 0.46548 0.51105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.08294529D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29255 -0.16911 -0.51653 0.39309 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073251 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98062 -0.00001 0.00007 -0.00010 -0.00003 2.98059 R2 2.70127 0.00002 -0.00004 0.00006 0.00001 2.70129 R3 2.85802 0.00000 0.00004 -0.00002 0.00002 2.85804 R4 2.06758 0.00000 0.00002 -0.00000 0.00002 2.06760 R5 2.06999 -0.00000 0.00001 -0.00002 -0.00000 2.06998 R6 2.84536 -0.00000 -0.00000 -0.00001 -0.00001 2.84535 R7 2.69168 0.00005 0.00002 0.00010 0.00012 2.69180 R8 2.63691 -0.00000 0.00002 -0.00001 0.00001 2.63691 R9 2.63687 -0.00000 -0.00001 -0.00000 -0.00001 2.63686 R10 2.62803 -0.00000 -0.00001 0.00000 -0.00001 2.62803 R11 2.04432 -0.00000 0.00001 -0.00000 0.00000 2.04433 R12 2.63136 -0.00000 0.00001 -0.00001 0.00000 2.63137 R13 2.04793 0.00000 0.00001 -0.00000 0.00000 2.04794 R14 2.62894 -0.00000 -0.00000 -0.00000 -0.00001 2.62893 R15 2.04762 0.00000 0.00001 -0.00000 0.00000 2.04762 R16 2.62960 -0.00000 0.00001 -0.00001 0.00000 2.62960 R17 2.04773 0.00000 0.00001 -0.00000 0.00000 2.04773 R18 2.05017 0.00000 0.00001 -0.00000 0.00001 2.05018 R19 2.69010 0.00001 -0.00000 0.00003 0.00003 2.69013 R20 2.71369 0.00003 -0.00004 0.00010 0.00006 2.71375 R21 2.86626 -0.00001 0.00001 -0.00005 -0.00004 2.86621 R22 2.88863 -0.00001 0.00001 -0.00005 -0.00004 2.88859 R23 2.06148 0.00000 0.00001 0.00000 0.00001 2.06149 R24 2.05920 0.00000 0.00001 0.00000 0.00001 2.05922 R25 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R26 2.06224 0.00000 0.00001 0.00001 0.00001 2.06226 R27 2.06164 0.00000 0.00001 0.00000 0.00001 2.06166 R28 2.06112 -0.00000 0.00001 -0.00001 0.00000 2.06112 R29 2.63802 0.00001 0.00002 0.00001 0.00004 2.63805 R30 2.63555 -0.00001 -0.00001 -0.00004 -0.00005 2.63550 R31 2.62849 -0.00001 -0.00001 -0.00002 -0.00004 2.62846 R32 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R33 2.63004 0.00001 0.00002 0.00001 0.00003 2.63007 R34 2.04787 0.00000 0.00001 -0.00000 0.00000 2.04787 R35 2.63018 -0.00001 -0.00001 -0.00002 -0.00003 2.63015 R36 2.04764 0.00000 0.00001 -0.00000 0.00001 2.04765 R37 2.62945 0.00001 0.00003 0.00001 0.00003 2.62949 R38 2.04822 0.00000 0.00001 -0.00000 0.00000 2.04822 R39 2.04422 0.00000 0.00000 0.00000 0.00001 2.04423 A1 1.80016 0.00001 0.00001 0.00006 0.00007 1.80023 A2 2.04925 0.00002 -0.00002 0.00003 0.00001 2.04925 A3 1.88249 -0.00001 -0.00002 0.00002 0.00001 1.88250 A4 1.93469 -0.00003 0.00001 -0.00010 -0.00009 1.93460 A5 1.90524 0.00001 0.00001 -0.00001 0.00000 1.90525 A6 1.88733 -0.00000 0.00001 -0.00000 0.00000 1.88733 A7 1.86822 -0.00000 0.00002 0.00001 0.00003 1.86825 A8 2.06331 0.00002 -0.00000 0.00007 0.00007 2.06338 A9 1.79488 -0.00000 -0.00000 -0.00000 -0.00001 1.79487 A10 1.88441 -0.00001 0.00002 -0.00000 0.00002 1.88443 A11 1.91155 0.00000 0.00002 -0.00004 -0.00003 1.91152 A12 1.93651 -0.00001 -0.00005 -0.00004 -0.00008 1.93642 A13 2.12666 0.00000 -0.00004 0.00002 -0.00002 2.12664 A14 2.08103 -0.00000 0.00003 -0.00001 0.00002 2.08106 A15 2.07550 -0.00000 0.00001 -0.00001 -0.00000 2.07549 A16 2.10157 0.00000 -0.00000 0.00000 -0.00000 2.10157 A17 2.08518 0.00000 -0.00001 0.00002 0.00001 2.08520 A18 2.09638 -0.00000 0.00001 -0.00002 -0.00001 2.09637 A19 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A20 2.08879 -0.00000 0.00000 -0.00001 -0.00001 2.08877 A21 2.09417 0.00000 -0.00000 0.00001 0.00001 2.09418 A22 2.08733 -0.00000 0.00000 -0.00001 -0.00000 2.08732 A23 2.09793 -0.00000 -0.00001 0.00000 -0.00000 2.09793 A24 2.09790 0.00000 0.00000 0.00000 0.00001 2.09791 A25 2.09402 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A26 2.09765 0.00000 0.00001 0.00001 0.00002 2.09766 A27 2.09145 -0.00000 -0.00000 -0.00001 -0.00001 2.09144 A28 2.10760 0.00000 -0.00000 0.00001 0.00001 2.10761 A29 2.08784 -0.00000 -0.00000 -0.00000 -0.00000 2.08784 A30 2.08773 0.00000 0.00000 -0.00001 -0.00000 2.08772 A31 1.86962 0.00000 0.00005 -0.00004 0.00001 1.86963 A32 1.82657 -0.00000 -0.00003 -0.00001 -0.00004 1.82653 A33 1.89657 -0.00001 -0.00001 -0.00003 -0.00004 1.89654 A34 1.94693 0.00001 -0.00001 0.00006 0.00006 1.94698 A35 1.90670 -0.00000 -0.00002 -0.00004 -0.00007 1.90663 A36 1.92149 -0.00000 0.00003 -0.00000 0.00003 1.92152 A37 1.96048 0.00000 0.00003 0.00002 0.00005 1.96054 A38 1.92247 -0.00000 0.00002 -0.00007 -0.00005 1.92243 A39 1.92172 -0.00000 0.00002 -0.00003 -0.00001 1.92171 A40 1.92199 -0.00001 -0.00005 -0.00001 -0.00006 1.92193 A41 1.91961 0.00001 0.00001 0.00006 0.00007 1.91968 A42 1.90169 0.00000 0.00000 -0.00000 0.00000 1.90169 A43 1.89471 -0.00000 0.00001 -0.00002 -0.00001 1.89470 A44 1.90373 -0.00000 0.00001 -0.00001 0.00000 1.90373 A45 1.92299 0.00000 0.00000 0.00001 0.00001 1.92300 A46 1.91561 -0.00000 0.00001 -0.00003 -0.00002 1.91559 A47 1.94268 0.00001 0.00000 0.00007 0.00007 1.94276 A48 1.89799 -0.00000 0.00001 -0.00002 -0.00001 1.89797 A49 1.89662 -0.00001 -0.00001 -0.00001 -0.00002 1.89660 A50 1.88702 -0.00000 -0.00001 -0.00002 -0.00003 1.88698 A51 2.08261 0.00001 -0.00001 -0.00002 -0.00002 2.08259 A52 2.12836 -0.00001 -0.00000 0.00000 -0.00000 2.12836 A53 2.07221 0.00000 0.00001 0.00002 0.00002 2.07223 A54 2.10894 -0.00000 -0.00001 -0.00001 -0.00001 2.10893 A55 2.08790 -0.00000 0.00000 -0.00002 -0.00002 2.08788 A56 2.08633 0.00000 0.00000 0.00003 0.00003 2.08636 A57 2.09506 -0.00000 0.00000 -0.00001 -0.00000 2.09505 A58 2.09123 0.00000 0.00000 0.00001 0.00001 2.09124 A59 2.09686 -0.00000 -0.00001 -0.00000 -0.00001 2.09685 A60 2.08594 0.00000 -0.00000 0.00001 0.00000 2.08594 A61 2.09835 -0.00000 0.00000 -0.00000 -0.00000 2.09835 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09958 0.00000 0.00001 0.00000 0.00001 2.09959 A64 2.09453 0.00000 -0.00000 0.00001 0.00001 2.09454 A65 2.08907 -0.00000 -0.00000 -0.00001 -0.00001 2.08905 A66 2.10453 -0.00000 -0.00001 -0.00001 -0.00002 2.10451 A67 2.08478 -0.00000 -0.00003 0.00002 -0.00001 2.08477 A68 2.09376 0.00000 0.00004 -0.00001 0.00004 2.09379 D1 1.69045 0.00001 0.00035 -0.00004 0.00031 1.69077 D2 -2.46254 0.00001 0.00039 0.00002 0.00041 -2.46214 D3 -0.32302 0.00001 0.00033 0.00001 0.00034 -0.32269 D4 -2.46002 -0.00001 0.00036 -0.00010 0.00026 -2.45976 D5 -0.32983 -0.00001 0.00040 -0.00004 0.00035 -0.32948 D6 1.80969 -0.00001 0.00033 -0.00005 0.00028 1.80997 D7 -0.32412 -0.00000 0.00033 -0.00006 0.00027 -0.32385 D8 1.80606 0.00000 0.00037 -0.00001 0.00036 1.80643 D9 -2.33760 -0.00000 0.00031 -0.00002 0.00029 -2.33731 D10 -0.03822 -0.00000 -0.00034 -0.00008 -0.00041 -0.03863 D11 -2.24607 -0.00002 -0.00032 -0.00009 -0.00041 -2.24649 D12 1.95999 -0.00000 -0.00034 -0.00002 -0.00036 1.95963 D13 1.62912 -0.00000 -0.00124 -0.00003 -0.00127 1.62785 D14 -1.51392 -0.00001 -0.00125 -0.00020 -0.00145 -1.51538 D15 -2.59217 0.00000 -0.00124 -0.00000 -0.00124 -2.59342 D16 0.54796 -0.00000 -0.00124 -0.00018 -0.00142 0.54654 D17 -0.50429 -0.00001 -0.00121 -0.00008 -0.00129 -0.50558 D18 2.63585 -0.00001 -0.00121 -0.00025 -0.00147 2.63438 D19 1.48600 0.00000 -0.00053 0.00012 -0.00042 1.48558 D20 -1.65527 -0.00000 -0.00051 0.00006 -0.00045 -1.65573 D21 -2.67523 0.00001 -0.00049 0.00017 -0.00032 -2.67555 D22 0.46668 0.00000 -0.00047 0.00012 -0.00035 0.46633 D23 -0.58037 -0.00000 -0.00049 0.00010 -0.00039 -0.58076 D24 2.56154 -0.00000 -0.00047 0.00004 -0.00042 2.56112 D25 0.57587 -0.00000 -0.00020 0.00006 -0.00014 0.57573 D26 -1.40614 0.00000 -0.00023 0.00007 -0.00015 -1.40629 D27 2.79843 0.00002 -0.00023 0.00012 -0.00011 2.79832 D28 -3.13468 -0.00000 0.00003 -0.00003 -0.00000 -3.13469 D29 0.01784 -0.00000 0.00003 -0.00001 0.00002 0.01785 D30 0.00659 0.00000 0.00001 0.00002 0.00003 0.00662 D31 -3.12408 0.00000 0.00001 0.00004 0.00005 -3.12402 D32 3.12488 0.00000 -0.00001 0.00002 0.00001 3.12489 D33 -0.02306 0.00000 -0.00003 0.00004 0.00000 -0.02305 D34 -0.01640 -0.00000 0.00001 -0.00003 -0.00002 -0.01642 D35 3.11885 -0.00000 -0.00001 -0.00002 -0.00003 3.11882 D36 0.00594 -0.00000 -0.00001 -0.00000 -0.00001 0.00593 D37 -3.13606 -0.00000 -0.00002 0.00001 -0.00002 -3.13608 D38 3.13654 -0.00000 -0.00001 -0.00002 -0.00004 3.13650 D39 -0.00547 -0.00000 -0.00003 -0.00001 -0.00004 -0.00551 D40 -0.00881 -0.00000 -0.00001 -0.00000 -0.00001 -0.00882 D41 3.14065 -0.00000 -0.00001 0.00000 -0.00001 3.14063 D42 3.13320 -0.00000 0.00001 -0.00002 -0.00001 3.13319 D43 -0.00053 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 D44 -0.00092 0.00000 0.00003 -0.00001 0.00002 -0.00090 D45 -3.13058 0.00000 0.00002 0.00001 0.00002 -3.13055 D46 3.13281 0.00000 0.00003 -0.00001 0.00002 3.13283 D47 0.00316 0.00000 0.00002 0.00000 0.00003 0.00318 D48 0.01366 -0.00000 -0.00003 0.00002 -0.00000 0.01365 D49 -3.12159 0.00000 -0.00001 0.00001 0.00000 -3.12159 D50 -3.13983 0.00000 -0.00002 0.00001 -0.00001 -3.13984 D51 0.00811 0.00000 0.00001 -0.00000 0.00000 0.00811 D52 -0.61286 0.00000 -0.00001 -0.00010 -0.00011 -0.61298 D53 -2.64814 0.00001 0.00003 -0.00003 0.00000 -2.64813 D54 1.46438 0.00000 0.00001 -0.00008 -0.00008 1.46430 D55 0.38907 0.00000 0.00023 0.00012 0.00035 0.38942 D56 2.41735 -0.00001 0.00020 0.00006 0.00025 2.41760 D57 -1.70526 -0.00000 0.00024 0.00006 0.00029 -1.70496 D58 -1.13815 -0.00000 -0.00009 0.00030 0.00021 -1.13793 D59 0.95923 -0.00000 -0.00010 0.00028 0.00017 0.95941 D60 3.05780 -0.00000 -0.00012 0.00030 0.00018 3.05798 D61 -3.12132 0.00000 -0.00004 0.00036 0.00032 -3.12100 D62 -1.02394 0.00000 -0.00006 0.00033 0.00028 -1.02367 D63 1.07463 0.00000 -0.00007 0.00036 0.00029 1.07491 D64 1.02447 0.00000 -0.00008 0.00038 0.00030 1.02477 D65 3.12185 0.00000 -0.00009 0.00035 0.00026 3.12211 D66 -1.06276 0.00000 -0.00011 0.00038 0.00026 -1.06250 D67 1.09939 0.00000 -0.00008 0.00009 0.00000 1.09939 D68 -3.09423 -0.00000 -0.00007 0.00005 -0.00002 -3.09425 D69 -1.00588 -0.00000 -0.00007 0.00005 -0.00003 -1.00591 D70 3.11924 0.00000 -0.00010 0.00011 0.00000 3.11924 D71 -1.07438 -0.00000 -0.00009 0.00007 -0.00002 -1.07440 D72 1.01397 -0.00000 -0.00009 0.00007 -0.00003 1.01394 D73 -1.03495 0.00000 -0.00009 0.00006 -0.00003 -1.03498 D74 1.05462 -0.00000 -0.00007 0.00002 -0.00005 1.05457 D75 -3.14022 -0.00000 -0.00008 0.00002 -0.00006 -3.14027 D76 -3.12615 -0.00000 0.00001 -0.00015 -0.00014 -3.12629 D77 0.02076 -0.00000 -0.00002 -0.00007 -0.00009 0.02067 D78 0.01685 0.00000 0.00001 0.00002 0.00003 0.01688 D79 -3.11943 0.00000 -0.00002 0.00010 0.00008 -3.11935 D80 3.13064 0.00000 -0.00000 0.00009 0.00009 3.13073 D81 -0.02782 0.00000 -0.00001 0.00013 0.00012 -0.02769 D82 -0.01240 -0.00000 -0.00001 -0.00008 -0.00009 -0.01249 D83 3.11233 -0.00000 -0.00001 -0.00004 -0.00005 3.11228 D84 -0.00962 0.00000 -0.00001 0.00007 0.00006 -0.00955 D85 -3.14129 -0.00000 -0.00002 0.00000 -0.00002 -3.14131 D86 3.12666 0.00000 0.00003 -0.00001 0.00001 3.12668 D87 -0.00500 -0.00000 0.00001 -0.00008 -0.00007 -0.00507 D88 -0.00230 -0.00000 -0.00000 -0.00010 -0.00010 -0.00240 D89 -3.13423 -0.00000 -0.00001 -0.00005 -0.00006 -3.13429 D90 3.12934 -0.00000 0.00002 -0.00004 -0.00002 3.12932 D91 -0.00259 0.00000 0.00001 0.00001 0.00002 -0.00257 D92 0.00669 0.00000 0.00000 0.00004 0.00004 0.00673 D93 -3.13087 0.00000 0.00000 0.00005 0.00006 -3.13081 D94 3.13862 0.00000 0.00001 -0.00001 0.00001 3.13862 D95 0.00106 0.00000 0.00001 0.00001 0.00002 0.00108 D96 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D97 -3.12388 0.00000 0.00001 0.00001 0.00002 -3.12387 D98 3.13833 0.00000 -0.00000 0.00004 0.00004 3.13837 D99 0.01369 0.00000 0.00001 -0.00000 0.00000 0.01369 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003890 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-3.825526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028117 -0.002228 0.006914 2 6 0 -0.032443 -0.006335 1.584165 3 1 0 1.013767 0.012820 1.908129 4 6 0 -0.759874 1.102568 2.297110 5 6 0 -2.130235 1.039185 2.552489 6 6 0 -2.773576 2.084532 3.206236 7 6 0 -2.058018 3.209792 3.607118 8 6 0 -0.690852 3.278897 3.359261 9 6 0 -0.046899 2.226771 2.715289 10 1 0 1.022763 2.278618 2.541623 11 1 0 -0.122759 4.145523 3.676200 12 1 0 -2.561609 4.023422 4.115545 13 1 0 -3.837355 2.020598 3.403061 14 1 0 -2.688735 0.164569 2.246808 15 8 0 -0.604132 -1.273248 1.895819 16 6 0 -0.198253 -2.178702 0.875074 17 8 0 -0.167408 -1.386300 -0.322174 18 6 0 -1.255824 -3.256709 0.733895 19 1 0 -1.305715 -3.854702 1.644920 20 1 0 -2.230579 -2.804179 0.553632 21 1 0 -1.008582 -3.914604 -0.100039 22 6 0 1.187785 -2.758261 1.157135 23 1 0 1.171234 -3.342113 2.078969 24 1 0 1.489559 -3.409155 0.335242 25 1 0 1.934478 -1.969508 1.256833 26 6 0 -1.084572 0.825645 -0.690163 27 6 0 -0.789132 2.138285 -1.062320 28 6 0 -1.743017 2.933566 -1.688649 29 6 0 -3.007286 2.420033 -1.962404 30 6 0 -3.305920 1.107749 -1.607618 31 6 0 -2.350999 0.316534 -0.976526 32 1 0 -2.583341 -0.707846 -0.717941 33 1 0 -4.284663 0.696504 -1.826057 34 1 0 -3.750514 3.034687 -2.456301 35 1 0 -1.495897 3.950292 -1.970743 36 1 0 0.198216 2.542249 -0.865337 37 1 0 0.953562 0.348826 -0.325025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577263 0.000000 3 H 2.168034 1.095389 0.000000 4 C 2.645948 1.505693 2.117702 0.000000 5 C 3.461704 2.536039 3.369477 1.395394 0.000000 6 C 4.704017 3.810071 4.507887 2.417800 1.390691 7 C 5.234410 4.305667 4.747954 2.800303 2.414331 8 C 4.737429 3.791730 3.959643 2.422672 2.781909 9 C 3.507718 2.503280 2.584202 1.395364 2.403571 10 H 3.568102 2.692804 2.352708 2.149575 3.387876 11 H 5.538633 4.650020 4.636486 3.401085 3.865491 12 H 6.285323 5.389202 5.808694 3.883856 3.396306 13 H 5.489620 4.679122 5.458881 3.396585 2.144971 14 H 3.481930 2.743025 3.721056 2.145432 1.081812 15 O 2.348457 1.424438 2.066814 2.414496 2.847376 16 C 2.349402 2.291175 2.709052 3.619992 4.111092 17 O 1.429461 2.357255 2.885648 3.661438 4.242565 18 C 3.553508 3.575550 4.149662 4.657564 4.746218 19 H 4.376858 4.053992 4.517411 5.029695 5.045161 20 H 3.605645 3.704286 4.505100 4.523866 4.333238 21 H 4.034779 4.366230 4.852556 5.565986 5.730100 22 C 3.224461 3.040462 2.876310 4.472015 5.232291 23 H 4.109342 3.580655 3.362968 4.850975 5.506332 24 H 3.744101 3.931347 3.796085 5.409669 6.148725 25 H 3.047010 2.798210 2.280684 4.216558 5.220427 26 C 1.512410 2.640404 3.437271 3.017600 3.413766 27 C 2.510817 3.489392 4.073282 3.515585 4.009167 28 C 3.799303 4.720211 5.391422 4.495042 4.661102 29 C 4.315206 5.226385 6.078205 4.992999 4.802106 30 C 3.818737 4.705774 5.676182 4.661467 4.323589 31 C 2.542546 3.469450 4.442424 3.723737 3.609003 32 H 2.748178 3.506978 4.511629 3.961460 3.735390 33 H 4.686811 5.495905 6.518047 5.439626 4.891897 34 H 5.398751 6.276721 7.132903 5.939017 5.629858 35 H 4.657029 5.516699 6.070235 5.183226 5.416323 36 H 2.699335 3.542393 3.841257 3.604399 4.400275 37 H 1.094128 2.177924 2.259093 3.221736 4.273931 6 7 8 9 10 6 C 0.000000 7 C 1.392459 0.000000 8 C 2.405757 1.391170 0.000000 9 C 2.774172 2.409625 1.391526 0.000000 10 H 3.858959 3.390218 2.146058 1.084907 0.000000 11 H 3.390484 2.150719 1.083614 2.147257 2.466743 12 H 2.151992 1.083556 2.150817 3.392998 4.285941 13 H 1.083722 2.149851 3.389058 3.857861 4.942609 14 H 2.148012 3.394353 3.863694 3.383999 4.281510 15 O 4.206942 5.013978 4.782385 3.637606 3.959747 16 C 5.499251 6.321287 6.016580 4.776766 4.912837 17 O 5.593609 6.335441 5.965821 4.721757 4.800986 18 C 6.078231 7.121416 7.065826 5.954493 6.252974 19 H 6.314018 7.370432 7.362423 6.301955 6.621442 20 H 5.588439 6.746956 6.873583 5.895056 6.353831 21 H 7.073634 8.099467 7.988378 6.824031 7.032833 22 C 6.583603 7.221864 6.695216 5.366827 5.226297 23 H 6.802994 7.462625 6.996019 5.735959 5.641693 24 H 7.523132 8.191517 7.656953 6.307852 6.118560 25 H 6.511619 6.949030 6.233644 4.864330 4.530837 26 C 4.429385 5.009829 4.750926 3.825836 4.122673 27 C 4.707598 4.955992 4.567388 3.850854 4.036219 28 C 5.073738 5.312314 5.167949 4.771902 5.096440 29 C 5.184788 5.704771 5.867166 5.539139 6.045458 30 C 4.940717 5.759281 6.018501 5.528197 6.109389 31 C 4.560689 5.428312 5.507334 4.752618 5.254466 32 H 4.820034 5.859180 6.008262 5.180018 5.705060 33 H 5.434517 6.387015 6.817020 6.397202 7.053261 34 H 5.824219 6.297639 6.575860 6.412085 6.952342 35 H 5.649304 5.654809 5.432109 5.198944 5.431353 36 H 5.061498 5.053619 4.379535 3.602845 3.515219 37 H 5.419782 5.719833 4.986319 3.710944 3.456379 11 12 13 14 15 11 H 0.000000 12 H 2.481113 0.000000 13 H 4.288139 2.479207 0.000000 14 H 4.947261 4.289415 2.470039 0.000000 15 O 5.724033 6.067422 4.855402 2.556576 0.000000 16 C 6.917213 7.385963 6.104744 3.684437 1.423554 17 O 6.825691 7.395312 6.241221 3.919433 2.263405 18 C 8.045747 8.132708 6.452807 4.005906 2.389328 19 H 8.338411 8.351413 6.634713 4.292966 2.686834 20 H 7.905170 7.707979 5.829189 3.448220 2.605868 21 H 8.944849 9.121146 7.449852 4.997025 3.335235 22 C 7.464948 8.294659 7.289287 4.975714 2.441697 23 H 7.764680 8.504873 7.456396 5.217696 2.732338 24 H 8.416338 9.270699 8.201813 5.820973 3.373580 25 H 6.890513 8.018868 7.337663 5.187334 2.708805 26 C 5.568824 5.958376 5.075451 3.411181 3.365037 27 C 5.189088 5.788411 5.407877 4.295855 4.519222 28 C 5.733732 5.962092 5.580795 4.904034 5.642938 29 C 6.564425 6.301662 5.443967 4.786027 5.856736 30 C 6.875996 6.466045 5.120803 4.015857 5.024228 31 C 6.424490 6.301949 4.928881 3.244540 3.718778 32 H 6.994150 6.763723 5.098982 3.092241 3.326964 33 H 7.713107 7.024239 5.412669 4.406605 5.592727 34 H 7.211250 6.751314 5.947103 5.611077 6.884691 35 H 5.814773 6.179319 6.171217 5.791571 6.559795 36 H 4.826911 5.883850 5.897218 4.865521 4.777632 37 H 5.619891 6.751129 6.296533 4.462578 3.160645 16 17 18 19 20 16 C 0.000000 17 O 1.436056 0.000000 18 C 1.516736 2.407979 0.000000 19 H 2.151304 3.355326 1.090895 0.000000 20 H 2.150557 2.652187 1.089690 1.774791 0.000000 21 H 2.149613 2.673806 1.090597 1.771090 1.775839 22 C 1.528577 2.430469 2.529587 2.767248 3.471532 23 H 2.162957 3.373819 2.776172 2.566403 3.766744 24 H 2.157346 2.696233 2.778361 3.118866 3.775330 25 H 2.176705 2.692828 3.479710 3.768743 4.305679 26 C 3.501661 2.422665 4.326994 5.235185 4.004495 27 C 4.768545 3.654731 5.705274 6.596356 5.396020 28 C 5.924041 4.796983 6.665252 7.575256 6.179585 29 C 6.090182 5.024284 6.524036 7.435081 5.850308 30 C 5.159662 4.209858 5.360416 6.261449 4.596797 31 C 3.780071 2.845328 4.110111 5.036249 3.477748 32 H 3.223315 2.540407 3.219757 4.137409 2.477086 33 H 5.679935 4.852992 5.599563 6.452541 4.704993 34 H 7.134147 6.077687 7.482145 8.382168 6.742571 35 H 6.880925 5.741244 7.701530 8.603902 7.248111 36 H 5.047138 3.982739 6.188675 7.034500 6.041260 37 H 3.025775 2.065731 4.359195 5.162816 4.566425 21 22 23 24 25 21 H 0.000000 22 C 2.782382 0.000000 23 H 3.134872 1.091300 0.000000 24 H 2.585663 1.090981 1.773813 0.000000 25 H 3.779697 1.090698 1.772708 1.766315 0.000000 26 C 4.777445 4.628228 5.488803 5.060744 4.551740 27 C 6.132831 5.728032 6.614038 6.157898 5.447063 28 C 7.068275 7.006068 7.878576 7.401067 6.799998 29 C 6.898612 7.358320 8.185051 7.712342 7.352047 30 C 5.724909 6.540892 7.310068 6.868314 6.718360 31 C 4.524692 5.150714 5.926877 5.509208 5.345951 32 H 3.625599 4.684176 5.372049 4.999478 5.089422 33 H 5.913895 7.126186 7.831122 7.407380 7.435695 34 H 7.833442 8.426266 9.244234 8.762087 8.434955 35 H 8.098988 7.873402 8.757450 8.269944 7.564969 36 H 6.613093 5.758911 6.651423 6.207107 5.279600 37 H 4.698666 3.450456 4.410170 3.853007 2.973069 26 27 28 29 30 26 C 0.000000 27 C 1.395998 0.000000 28 C 2.423605 1.390919 0.000000 29 C 2.803124 2.410340 1.391774 0.000000 30 C 2.419854 2.773729 2.404754 1.391814 0.000000 31 C 1.394645 2.401159 2.779500 2.413996 1.391464 32 H 2.144452 3.382047 3.861127 3.392940 2.147097 33 H 3.398164 3.857559 3.388701 2.149613 1.083871 34 H 3.886690 3.393597 2.151641 1.083569 2.151980 35 H 3.401837 2.146652 1.083687 2.150828 3.389409 36 H 2.150108 1.084825 2.144611 3.390241 3.858463 37 H 2.124776 2.604372 3.976417 4.760171 4.512671 31 32 33 34 35 31 C 0.000000 32 H 1.081759 0.000000 33 H 2.145959 2.468727 0.000000 34 H 3.396577 4.288442 2.479844 0.000000 35 H 3.863142 4.944724 4.287807 2.481410 0.000000 36 H 3.385952 4.280409 4.942263 4.285572 2.464655 37 H 3.368326 3.712226 5.460127 5.821041 4.656050 36 37 36 H 0.000000 37 H 2.381931 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.919825 0.495211 -1.004225 2 6 0 -0.778367 -1.019285 -0.587032 3 1 0 -1.088968 -1.620013 -1.448734 4 6 0 0.572617 -1.511593 -0.140284 5 6 0 1.005618 -1.377655 1.179449 6 6 0 2.262990 -1.835849 1.557732 7 6 0 3.106972 -2.427351 0.621377 8 6 0 2.681101 -2.567676 -0.695550 9 6 0 1.418072 -2.118995 -1.069429 10 1 0 1.084643 -2.248234 -2.093707 11 1 0 3.326028 -3.035803 -1.429817 12 1 0 4.086569 -2.782797 0.918264 13 1 0 2.585213 -1.730402 2.587055 14 1 0 0.350963 -0.922940 1.910870 15 8 0 -1.739086 -1.151241 0.456343 16 6 0 -2.817829 -0.275759 0.145939 17 8 0 -2.196517 0.860328 -0.474975 18 6 0 -3.476891 0.160378 1.440508 19 1 0 -3.935977 -0.696840 1.934946 20 1 0 -2.736534 0.599725 2.108543 21 1 0 -4.252796 0.898345 1.233683 22 6 0 -3.808456 -0.925695 -0.819872 23 1 0 -4.264742 -1.802624 -0.357559 24 1 0 -4.595379 -0.214428 -1.075003 25 1 0 -3.317287 -1.233852 -1.743676 26 6 0 0.152381 1.450991 -0.530681 27 6 0 1.244889 1.717126 -1.357971 28 6 0 2.257964 2.576803 -0.946522 29 6 0 2.185437 3.193269 0.299168 30 6 0 1.092771 2.944708 1.124664 31 6 0 0.083579 2.080136 0.712089 32 1 0 -0.771304 1.903542 1.350988 33 1 0 1.023229 3.428308 2.092173 34 1 0 2.969575 3.868789 0.619984 35 1 0 3.098488 2.771962 -1.602120 36 1 0 1.302721 1.251821 -2.336231 37 1 0 -0.957762 0.540157 -2.096770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4650939 0.3601467 0.2509959 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.9197957965 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.13D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.74D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000032 -0.000015 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. Inv3: Mode=1 IEnd= 20514675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1237. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2606 996. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2589 987. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -809.333131524 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000011159 0.000009568 0.000017602 2 6 0.000012621 0.000022571 -0.000019052 3 1 -0.000004884 -0.000001227 0.000002399 4 6 -0.000003321 -0.000004643 0.000003460 5 6 0.000002082 -0.000002364 0.000003642 6 6 -0.000001028 0.000000134 0.000000672 7 6 -0.000002377 -0.000002691 -0.000000006 8 6 -0.000000920 -0.000002541 0.000002807 9 6 -0.000000051 -0.000000185 0.000003127 10 1 -0.000001949 -0.000001253 0.000002321 11 1 -0.000001720 -0.000002832 0.000002550 12 1 -0.000001415 -0.000002537 0.000000671 13 1 -0.000000657 -0.000001631 -0.000001158 14 1 -0.000001414 0.000000748 -0.000001804 15 8 -0.000012786 -0.000018834 0.000003830 16 6 0.000007932 -0.000017200 0.000018056 17 8 -0.000010068 0.000003658 -0.000014969 18 6 -0.000000186 0.000004244 -0.000005227 19 1 -0.000000765 0.000000691 -0.000002373 20 1 0.000001002 0.000000953 -0.000003681 21 1 -0.000000779 -0.000000873 -0.000000307 22 6 -0.000005471 0.000005842 -0.000004039 23 1 -0.000000376 -0.000001436 -0.000000967 24 1 -0.000000193 -0.000000070 -0.000000045 25 1 -0.000000326 -0.000003562 0.000001282 26 6 -0.000005512 -0.000006805 -0.000003599 27 6 -0.000000552 0.000010255 -0.000008015 28 6 0.000008313 0.000001600 0.000005893 29 6 -0.000002317 -0.000004469 -0.000001037 30 6 0.000000104 0.000009948 -0.000004372 31 6 0.000008050 -0.000000109 0.000000070 32 1 0.000001302 -0.000000026 -0.000002678 33 1 0.000002766 0.000001983 -0.000001573 34 1 0.000003357 0.000002260 0.000000434 35 1 0.000001530 0.000001067 0.000001779 36 1 -0.000001373 0.000000368 0.000002217 37 1 0.000000220 -0.000000601 0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022571 RMS 0.000006077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021298 RMS 0.000003313 Search for a local minimum. Step number 13 out of a maximum of 216 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 9 10 11 12 13 DE= -9.84D-08 DEPred=-3.83D-08 R= 2.57D+00 Trust test= 2.57D+00 RLast= 3.82D-03 DXMaxT set to 3.92D-01 ITU= 0 0 1 0 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00236 0.00325 0.00406 0.00627 Eigenvalues --- 0.01359 0.01503 0.01709 0.02095 0.02121 Eigenvalues --- 0.02127 0.02129 0.02132 0.02137 0.02140 Eigenvalues --- 0.02144 0.02144 0.02148 0.02150 0.02151 Eigenvalues --- 0.02154 0.02162 0.02192 0.02233 0.04367 Eigenvalues --- 0.04556 0.04940 0.05099 0.05507 0.05650 Eigenvalues --- 0.05730 0.05767 0.05931 0.08136 0.08510 Eigenvalues --- 0.08890 0.10350 0.14265 0.14288 0.15108 Eigenvalues --- 0.15393 0.15946 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16008 0.16019 0.16053 0.16099 Eigenvalues --- 0.19753 0.20519 0.20702 0.21984 0.22002 Eigenvalues --- 0.22016 0.22044 0.23260 0.23734 0.23815 Eigenvalues --- 0.25048 0.26005 0.29051 0.30402 0.31172 Eigenvalues --- 0.32189 0.33640 0.33991 0.34272 0.34292 Eigenvalues --- 0.34316 0.34340 0.34473 0.34873 0.35007 Eigenvalues --- 0.35118 0.35157 0.35173 0.35176 0.35179 Eigenvalues --- 0.35184 0.35375 0.35546 0.35657 0.36810 Eigenvalues --- 0.37579 0.39208 0.41670 0.41895 0.41930 Eigenvalues --- 0.41992 0.42261 0.45563 0.45858 0.46019 Eigenvalues --- 0.46157 0.46315 0.46326 0.46554 0.50805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.24805504D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45561 -0.39105 -0.12844 0.06388 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024159 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98059 -0.00000 0.00001 -0.00004 -0.00003 2.98056 R2 2.70129 0.00001 0.00002 0.00001 0.00003 2.70132 R3 2.85804 0.00001 0.00002 0.00001 0.00003 2.85807 R4 2.06760 -0.00000 0.00001 -0.00001 0.00000 2.06760 R5 2.06998 -0.00000 -0.00000 -0.00001 -0.00001 2.06997 R6 2.84535 -0.00000 -0.00000 -0.00001 -0.00001 2.84534 R7 2.69180 0.00002 0.00006 0.00003 0.00009 2.69189 R8 2.63691 -0.00000 0.00000 -0.00001 -0.00001 2.63691 R9 2.63686 0.00000 -0.00000 0.00000 -0.00000 2.63685 R10 2.62803 -0.00000 -0.00000 -0.00000 -0.00000 2.62802 R11 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R12 2.63137 -0.00000 -0.00000 -0.00000 -0.00001 2.63136 R13 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R14 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R15 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R16 2.62960 -0.00000 -0.00000 -0.00000 -0.00000 2.62960 R17 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R18 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R19 2.69013 -0.00000 0.00000 -0.00001 -0.00000 2.69012 R20 2.71375 0.00001 0.00002 0.00003 0.00006 2.71381 R21 2.86621 -0.00000 -0.00002 -0.00000 -0.00002 2.86619 R22 2.88859 -0.00000 -0.00002 -0.00002 -0.00003 2.88856 R23 2.06149 -0.00000 0.00001 -0.00000 0.00000 2.06149 R24 2.05922 -0.00000 0.00001 -0.00001 0.00000 2.05922 R25 2.06093 -0.00000 0.00001 -0.00001 -0.00000 2.06093 R26 2.06226 0.00000 0.00001 -0.00000 0.00000 2.06226 R27 2.06166 -0.00000 0.00001 -0.00001 0.00000 2.06166 R28 2.06112 -0.00000 0.00000 -0.00001 -0.00000 2.06112 R29 2.63805 0.00001 0.00002 0.00001 0.00003 2.63808 R30 2.63550 -0.00000 -0.00002 -0.00001 -0.00002 2.63548 R31 2.62846 -0.00000 -0.00002 -0.00001 -0.00002 2.62843 R32 2.05002 -0.00000 0.00000 -0.00001 -0.00001 2.05002 R33 2.63007 0.00000 0.00001 0.00000 0.00001 2.63009 R34 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R35 2.63015 -0.00001 -0.00001 -0.00001 -0.00002 2.63012 R36 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R37 2.62949 0.00000 0.00001 0.00001 0.00002 2.62951 R38 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R39 2.04423 0.00000 0.00000 -0.00000 0.00000 2.04423 A1 1.80023 0.00000 0.00002 -0.00001 0.00002 1.80025 A2 2.04925 0.00001 0.00004 0.00002 0.00006 2.04931 A3 1.88250 -0.00000 0.00000 -0.00001 -0.00000 1.88249 A4 1.93460 -0.00001 -0.00007 -0.00002 -0.00008 1.93452 A5 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A6 1.88733 -0.00000 -0.00000 0.00001 0.00000 1.88733 A7 1.86825 -0.00000 0.00000 0.00002 0.00002 1.86827 A8 2.06338 0.00001 0.00007 0.00001 0.00008 2.06346 A9 1.79487 0.00000 0.00000 0.00001 0.00002 1.79489 A10 1.88443 -0.00000 -0.00001 -0.00001 -0.00001 1.88441 A11 1.91152 0.00000 -0.00002 -0.00002 -0.00004 1.91148 A12 1.93642 -0.00001 -0.00005 -0.00002 -0.00007 1.93635 A13 2.12664 0.00000 -0.00001 0.00001 -0.00001 2.12663 A14 2.08106 -0.00000 0.00001 -0.00000 0.00001 2.08106 A15 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A16 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A17 2.08520 0.00000 -0.00000 0.00001 0.00001 2.08520 A18 2.09637 -0.00000 0.00000 -0.00001 -0.00001 2.09637 A19 2.10023 -0.00000 0.00000 -0.00000 0.00000 2.10023 A20 2.08877 -0.00000 -0.00001 -0.00000 -0.00001 2.08877 A21 2.09418 0.00000 0.00000 0.00000 0.00001 2.09418 A22 2.08732 0.00000 -0.00000 0.00000 -0.00000 2.08732 A23 2.09793 -0.00000 -0.00000 0.00000 -0.00000 2.09793 A24 2.09791 0.00000 0.00000 -0.00000 0.00000 2.09791 A25 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A26 2.09766 0.00000 0.00001 -0.00000 0.00001 2.09767 A27 2.09144 -0.00000 -0.00001 0.00000 -0.00001 2.09143 A28 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A29 2.08784 0.00000 -0.00000 0.00000 -0.00000 2.08784 A30 2.08772 0.00000 0.00000 -0.00000 0.00000 2.08772 A31 1.86963 0.00000 0.00002 -0.00002 -0.00000 1.86962 A32 1.82653 -0.00000 -0.00002 -0.00001 -0.00004 1.82650 A33 1.89654 -0.00000 -0.00002 -0.00001 -0.00003 1.89651 A34 1.94698 0.00000 0.00003 0.00000 0.00003 1.94702 A35 1.90663 0.00000 -0.00003 0.00000 -0.00003 1.90660 A36 1.92152 -0.00000 0.00001 0.00000 0.00002 1.92153 A37 1.96054 0.00000 0.00003 0.00001 0.00004 1.96057 A38 1.92243 0.00000 -0.00001 0.00000 -0.00001 1.92241 A39 1.92171 -0.00000 -0.00000 -0.00001 -0.00002 1.92170 A40 1.92193 -0.00000 -0.00003 0.00001 -0.00003 1.92190 A41 1.91968 0.00000 0.00004 0.00001 0.00005 1.91973 A42 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A43 1.89470 -0.00000 -0.00000 -0.00001 -0.00001 1.89469 A44 1.90373 -0.00000 -0.00000 0.00000 0.00000 1.90373 A45 1.92300 0.00000 0.00001 -0.00000 0.00001 1.92301 A46 1.91559 -0.00000 -0.00001 0.00000 -0.00001 1.91559 A47 1.94276 0.00000 0.00004 0.00000 0.00004 1.94280 A48 1.89797 -0.00000 -0.00000 -0.00001 -0.00001 1.89796 A49 1.89660 -0.00000 -0.00002 -0.00000 -0.00002 1.89658 A50 1.88698 -0.00000 -0.00002 0.00001 -0.00001 1.88697 A51 2.08259 0.00001 0.00000 0.00001 0.00002 2.08261 A52 2.12836 -0.00000 -0.00001 0.00000 -0.00001 2.12835 A53 2.07223 -0.00000 0.00001 -0.00001 -0.00001 2.07223 A54 2.10893 0.00000 -0.00000 0.00001 0.00000 2.10893 A55 2.08788 -0.00000 -0.00001 0.00000 -0.00001 2.08788 A56 2.08636 -0.00000 0.00001 -0.00001 0.00000 2.08636 A57 2.09505 0.00000 -0.00000 0.00000 -0.00000 2.09505 A58 2.09124 0.00000 0.00000 0.00000 0.00001 2.09125 A59 2.09685 -0.00000 -0.00000 -0.00000 -0.00001 2.09684 A60 2.08594 -0.00000 0.00000 -0.00000 -0.00000 2.08594 A61 2.09835 -0.00000 -0.00000 -0.00000 -0.00000 2.09835 A62 2.09885 0.00000 -0.00000 0.00001 0.00000 2.09886 A63 2.09959 0.00000 0.00000 0.00000 0.00001 2.09960 A64 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A65 2.08905 -0.00000 -0.00000 -0.00000 -0.00001 2.08904 A66 2.10451 0.00000 -0.00001 0.00001 -0.00000 2.10451 A67 2.08477 -0.00000 -0.00001 0.00000 -0.00000 2.08476 A68 2.09379 -0.00000 0.00002 -0.00001 0.00000 2.09380 D1 1.69077 0.00000 0.00021 -0.00003 0.00018 1.69095 D2 -2.46214 0.00001 0.00024 -0.00001 0.00023 -2.46190 D3 -0.32269 0.00000 0.00022 -0.00002 0.00020 -0.32249 D4 -2.45976 -0.00000 0.00016 -0.00005 0.00012 -2.45964 D5 -0.32948 -0.00000 0.00020 -0.00003 0.00017 -0.32931 D6 1.80997 -0.00001 0.00018 -0.00004 0.00014 1.81011 D7 -0.32385 0.00000 0.00019 -0.00003 0.00016 -0.32369 D8 1.80643 0.00000 0.00023 -0.00001 0.00022 1.80665 D9 -2.33731 -0.00000 0.00021 -0.00002 0.00019 -2.33712 D10 -0.03863 0.00000 -0.00026 0.00001 -0.00025 -0.03888 D11 -2.24649 -0.00001 -0.00030 0.00001 -0.00029 -2.24678 D12 1.95963 -0.00000 -0.00025 0.00001 -0.00025 1.95938 D13 1.62785 0.00000 -0.00028 0.00001 -0.00027 1.62758 D14 -1.51538 -0.00000 -0.00040 0.00009 -0.00032 -1.51569 D15 -2.59342 0.00000 -0.00027 0.00000 -0.00027 -2.59369 D16 0.54654 -0.00000 -0.00039 0.00007 -0.00032 0.54623 D17 -0.50558 -0.00000 -0.00031 0.00000 -0.00031 -0.50589 D18 2.63438 -0.00000 -0.00043 0.00007 -0.00036 2.63402 D19 1.48558 0.00000 0.00002 -0.00009 -0.00007 1.48551 D20 -1.65573 -0.00000 -0.00005 -0.00009 -0.00014 -1.65587 D21 -2.67555 0.00000 0.00006 -0.00006 0.00001 -2.67554 D22 0.46633 0.00000 -0.00001 -0.00006 -0.00007 0.46626 D23 -0.58076 -0.00000 0.00001 -0.00010 -0.00009 -0.58085 D24 2.56112 -0.00000 -0.00007 -0.00010 -0.00017 2.56095 D25 0.57573 -0.00000 -0.00010 0.00003 -0.00007 0.57567 D26 -1.40629 0.00000 -0.00010 0.00001 -0.00009 -1.40638 D27 2.79832 0.00001 -0.00005 0.00005 0.00000 2.79832 D28 -3.13469 -0.00000 -0.00004 -0.00002 -0.00006 -3.13474 D29 0.01785 -0.00000 -0.00004 -0.00004 -0.00008 0.01777 D30 0.00662 0.00000 0.00004 -0.00002 0.00002 0.00664 D31 -3.12402 0.00000 0.00003 -0.00004 -0.00001 -3.12403 D32 3.12489 0.00000 0.00004 0.00002 0.00007 3.12496 D33 -0.02305 0.00000 0.00003 0.00003 0.00006 -0.02299 D34 -0.01642 -0.00000 -0.00003 0.00002 -0.00001 -0.01643 D35 3.11882 -0.00000 -0.00004 0.00002 -0.00001 3.11880 D36 0.00593 -0.00000 -0.00002 0.00000 -0.00002 0.00591 D37 -3.13608 -0.00000 -0.00002 0.00001 -0.00001 -3.13609 D38 3.13650 0.00000 -0.00001 0.00002 0.00001 3.13652 D39 -0.00551 0.00000 -0.00001 0.00003 0.00001 -0.00549 D40 -0.00882 -0.00000 -0.00001 0.00001 -0.00000 -0.00882 D41 3.14063 0.00000 -0.00001 0.00001 0.00000 3.14063 D42 3.13319 -0.00000 -0.00001 0.00000 -0.00000 3.13319 D43 -0.00054 0.00000 -0.00001 0.00001 -0.00000 -0.00054 D44 -0.00090 0.00000 0.00002 -0.00000 0.00002 -0.00088 D45 -3.13055 0.00000 0.00002 -0.00001 0.00001 -3.13054 D46 3.13283 0.00000 0.00002 -0.00000 0.00001 3.13285 D47 0.00318 0.00000 0.00002 -0.00001 0.00001 0.00319 D48 0.01365 -0.00000 -0.00000 -0.00001 -0.00001 0.01364 D49 -3.12159 -0.00000 0.00001 -0.00001 -0.00000 -3.12159 D50 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D51 0.00811 0.00000 0.00001 -0.00000 0.00000 0.00811 D52 -0.61298 0.00000 -0.00006 -0.00001 -0.00007 -0.61305 D53 -2.64813 0.00000 -0.00000 -0.00001 -0.00001 -2.64814 D54 1.46430 0.00000 -0.00004 -0.00002 -0.00006 1.46424 D55 0.38942 -0.00000 0.00022 0.00001 0.00022 0.38965 D56 2.41760 -0.00000 0.00016 -0.00001 0.00016 2.41776 D57 -1.70496 -0.00000 0.00019 0.00001 0.00019 -1.70477 D58 -1.13793 -0.00000 0.00014 0.00012 0.00026 -1.13767 D59 0.95941 -0.00000 0.00012 0.00012 0.00024 0.95964 D60 3.05798 -0.00000 0.00012 0.00013 0.00025 3.05824 D61 -3.12100 0.00000 0.00020 0.00013 0.00033 -3.12067 D62 -1.02367 0.00000 0.00017 0.00013 0.00031 -1.02336 D63 1.07491 0.00000 0.00017 0.00015 0.00032 1.07524 D64 1.02477 0.00000 0.00018 0.00012 0.00031 1.02507 D65 3.12211 0.00000 0.00016 0.00012 0.00028 3.12239 D66 -1.06250 0.00000 0.00016 0.00014 0.00030 -1.06220 D67 1.09939 0.00000 0.00000 0.00005 0.00006 1.09944 D68 -3.09425 -0.00000 -0.00000 0.00004 0.00004 -3.09421 D69 -1.00591 0.00000 -0.00001 0.00005 0.00005 -1.00586 D70 3.11924 -0.00000 0.00000 0.00004 0.00004 3.11928 D71 -1.07440 -0.00000 -0.00000 0.00003 0.00003 -1.07438 D72 1.01394 -0.00000 -0.00001 0.00004 0.00003 1.01398 D73 -1.03498 0.00000 -0.00001 0.00005 0.00004 -1.03494 D74 1.05457 0.00000 -0.00001 0.00004 0.00003 1.05459 D75 -3.14027 0.00000 -0.00002 0.00005 0.00003 -3.14024 D76 -3.12629 -0.00000 -0.00006 0.00006 -0.00001 -3.12630 D77 0.02067 -0.00000 -0.00006 0.00001 -0.00004 0.02062 D78 0.01688 0.00000 0.00005 -0.00001 0.00004 0.01692 D79 -3.11935 0.00000 0.00006 -0.00006 0.00000 -3.11935 D80 3.13073 0.00000 0.00005 -0.00003 0.00003 3.13075 D81 -0.02769 0.00000 0.00005 -0.00004 0.00001 -0.02768 D82 -0.01249 -0.00000 -0.00007 0.00005 -0.00002 -0.01251 D83 3.11228 -0.00000 -0.00007 0.00003 -0.00004 3.11224 D84 -0.00955 -0.00000 0.00000 -0.00004 -0.00004 -0.00960 D85 -3.14131 -0.00000 -0.00002 -0.00001 -0.00002 -3.14133 D86 3.12668 -0.00000 -0.00000 0.00000 -0.00000 3.12668 D87 -0.00507 0.00000 -0.00002 0.00004 0.00001 -0.00506 D88 -0.00240 0.00000 -0.00004 0.00006 0.00002 -0.00238 D89 -3.13429 0.00000 -0.00002 0.00002 0.00000 -3.13429 D90 3.12932 -0.00000 -0.00002 0.00003 0.00000 3.12932 D91 -0.00257 -0.00000 0.00000 -0.00001 -0.00001 -0.00259 D92 0.00673 0.00000 0.00003 -0.00003 -0.00000 0.00673 D93 -3.13081 0.00000 0.00003 -0.00003 -0.00000 -3.13081 D94 3.13862 0.00000 0.00001 0.00001 0.00002 3.13864 D95 0.00108 0.00000 0.00001 0.00000 0.00002 0.00110 D96 0.00081 0.00000 0.00003 -0.00003 0.00000 0.00081 D97 -3.12387 0.00000 0.00003 -0.00001 0.00002 -3.12385 D98 3.13837 0.00000 0.00002 -0.00002 0.00000 3.13837 D99 0.01369 0.00000 0.00002 -0.00000 0.00002 0.01371 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-8.059203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5773 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4295 -DE/DX = 0.0 ! ! R3 R(1,26) 1.5124 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5057 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4244 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3954 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0818 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3925 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0836 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0836 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4236 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4361 -DE/DX = 0.0 ! ! R21 R(16,18) 1.5167 -DE/DX = 0.0 ! ! R22 R(16,22) 1.5286 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0909 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0897 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0906 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0913 -DE/DX = 0.0 ! ! R27 R(22,24) 1.091 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0907 -DE/DX = 0.0 ! ! R29 R(26,27) 1.396 -DE/DX = 0.0 ! ! R30 R(26,31) 1.3946 -DE/DX = 0.0 ! ! R31 R(27,28) 1.3909 -DE/DX = 0.0 ! ! R32 R(27,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3918 -DE/DX = 0.0 ! ! R34 R(28,35) 1.0837 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R36 R(29,34) 1.0836 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3915 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0839 -DE/DX = 0.0 ! ! R39 R(31,32) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,17) 103.1457 -DE/DX = 0.0 ! ! A2 A(2,1,26) 117.4136 -DE/DX = 0.0 ! ! A3 A(2,1,37) 107.859 -DE/DX = 0.0 ! ! A4 A(17,1,26) 110.8444 -DE/DX = 0.0 ! ! A5 A(17,1,37) 109.1625 -DE/DX = 0.0 ! ! A6 A(26,1,37) 108.136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0428 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.2229 -DE/DX = 0.0 ! ! A9 A(1,2,15) 102.8386 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.9697 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.522 -DE/DX = 0.0 ! ! A12 A(4,2,15) 110.9489 -DE/DX = 0.0 ! ! A13 A(2,4,5) 121.8474 -DE/DX = 0.0 ! ! A14 A(2,4,9) 119.2357 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9169 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4108 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.4729 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.1133 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3345 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.678 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.9875 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.5948 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.2025 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2011 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9786 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.1873 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.8306 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.7571 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.6242 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.6177 -DE/DX = 0.0 ! ! A31 A(2,15,16) 107.1217 -DE/DX = 0.0 ! ! A32 A(15,16,17) 104.6526 -DE/DX = 0.0 ! ! A33 A(15,16,18) 108.6635 -DE/DX = 0.0 ! ! A34 A(15,16,22) 111.5539 -DE/DX = 0.0 ! ! A35 A(17,16,18) 109.2418 -DE/DX = 0.0 ! ! A36 A(17,16,22) 110.0948 -DE/DX = 0.0 ! ! A37 A(18,16,22) 112.3304 -DE/DX = 0.0 ! ! A38 A(1,17,16) 110.1469 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1062 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1185 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.9897 -DE/DX = 0.0 ! ! A42 A(19,18,20) 108.9586 -DE/DX = 0.0 ! ! A43 A(19,18,21) 108.5583 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.0755 -DE/DX = 0.0 ! ! A45 A(16,22,23) 110.1797 -DE/DX = 0.0 ! ! A46 A(16,22,24) 109.7555 -DE/DX = 0.0 ! ! A47 A(16,22,25) 111.3118 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.7457 -DE/DX = 0.0 ! ! A49 A(23,22,25) 108.6669 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.1162 -DE/DX = 0.0 ! ! A51 A(1,26,27) 119.3236 -DE/DX = 0.0 ! ! A52 A(1,26,31) 121.9461 -DE/DX = 0.0 ! ! A53 A(27,26,31) 118.7303 -DE/DX = 0.0 ! ! A54 A(26,27,28) 120.8327 -DE/DX = 0.0 ! ! A55 A(26,27,36) 119.627 -DE/DX = 0.0 ! ! A56 A(28,27,36) 119.5396 -DE/DX = 0.0 ! ! A57 A(27,28,29) 120.0377 -DE/DX = 0.0 ! ! A58 A(27,28,35) 119.8194 -DE/DX = 0.0 ! ! A59 A(29,28,35) 120.1405 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.5157 -DE/DX = 0.0 ! ! A61 A(28,29,34) 120.2266 -DE/DX = 0.0 ! ! A62 A(30,29,34) 120.2554 -DE/DX = 0.0 ! ! A63 A(29,30,31) 120.2977 -DE/DX = 0.0 ! ! A64 A(29,30,33) 120.008 -DE/DX = 0.0 ! ! A65 A(31,30,33) 119.6939 -DE/DX = 0.0 ! ! A66 A(26,31,30) 120.5794 -DE/DX = 0.0 ! ! A67 A(26,31,32) 119.4483 -DE/DX = 0.0 ! ! A68 A(30,31,32) 119.9654 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 96.8739 -DE/DX = 0.0 ! ! D2 D(17,1,2,4) -141.07 -DE/DX = 0.0 ! ! D3 D(17,1,2,15) -18.4885 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -140.9339 -DE/DX = 0.0 ! ! D5 D(26,1,2,4) -18.8778 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) 103.7036 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -18.5553 -DE/DX = 0.0 ! ! D8 D(37,1,2,4) 103.5008 -DE/DX = 0.0 ! ! D9 D(37,1,2,15) -133.9178 -DE/DX = 0.0 ! ! D10 D(2,1,17,16) -2.2134 -DE/DX = 0.0 ! ! D11 D(26,1,17,16) -128.7143 -DE/DX = 0.0 ! ! D12 D(37,1,17,16) 112.2782 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 93.2689 -DE/DX = 0.0 ! ! D14 D(2,1,26,31) -86.8246 -DE/DX = 0.0 ! ! D15 D(17,1,26,27) -148.5917 -DE/DX = 0.0 ! ! D16 D(17,1,26,31) 31.3147 -DE/DX = 0.0 ! ! D17 D(37,1,26,27) -28.9674 -DE/DX = 0.0 ! ! D18 D(37,1,26,31) 150.9391 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 85.1174 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -94.8662 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) -153.2977 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) 26.7188 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) -33.2752 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) 146.7412 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 32.9872 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) -80.5747 -DE/DX = 0.0 ! ! D27 D(4,2,15,16) 160.3319 -DE/DX = 0.0 ! ! D28 D(2,4,5,6) -179.6043 -DE/DX = 0.0 ! ! D29 D(2,4,5,14) 1.023 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.3794 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) -178.9934 -DE/DX = 0.0 ! ! D32 D(2,4,9,8) 179.0432 -DE/DX = 0.0 ! ! D33 D(2,4,9,10) -1.3208 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) -0.9408 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 178.6951 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.3397 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -179.6842 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) 179.7085 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) -0.3154 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.5054 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) 179.9449 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) 179.5186 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) -0.0311 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.0516 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) -179.3674 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 179.4981 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.1823 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.7823 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -178.8537 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) -179.8994 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.4646 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -35.1209 -DE/DX = 0.0 ! ! D53 D(2,15,16,18) -151.7269 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 83.8981 -DE/DX = 0.0 ! ! D55 D(15,16,17,1) 22.3123 -DE/DX = 0.0 ! ! D56 D(18,16,17,1) 138.5184 -DE/DX = 0.0 ! ! D57 D(22,16,17,1) -97.6872 -DE/DX = 0.0 ! ! D58 D(15,16,18,19) -65.1987 -DE/DX = 0.0 ! ! D59 D(15,16,18,20) 54.97 -DE/DX = 0.0 ! ! D60 D(15,16,18,21) 175.2095 -DE/DX = 0.0 ! ! D61 D(17,16,18,19) -178.8204 -DE/DX = 0.0 ! ! D62 D(17,16,18,20) -58.6517 -DE/DX = 0.0 ! ! D63 D(17,16,18,21) 61.5879 -DE/DX = 0.0 ! ! D64 D(22,16,18,19) 58.7149 -DE/DX = 0.0 ! ! D65 D(22,16,18,20) 178.8836 -DE/DX = 0.0 ! ! D66 D(22,16,18,21) -60.8768 -DE/DX = 0.0 ! ! D67 D(15,16,22,23) 62.9903 -DE/DX = 0.0 ! ! D68 D(15,16,22,24) -177.2876 -DE/DX = 0.0 ! ! D69 D(15,16,22,25) -57.6342 -DE/DX = 0.0 ! ! D70 D(17,16,22,23) 178.7191 -DE/DX = 0.0 ! ! D71 D(17,16,22,24) -61.5588 -DE/DX = 0.0 ! ! D72 D(17,16,22,25) 58.0947 -DE/DX = 0.0 ! ! D73 D(18,16,22,23) -59.2999 -DE/DX = 0.0 ! ! D74 D(18,16,22,24) 60.4222 -DE/DX = 0.0 ! ! D75 D(18,16,22,25) -179.9244 -DE/DX = 0.0 ! ! D76 D(1,26,27,28) -179.1234 -DE/DX = 0.0 ! ! D77 D(1,26,27,36) 1.184 -DE/DX = 0.0 ! ! D78 D(31,26,27,28) 0.9672 -DE/DX = 0.0 ! ! D79 D(31,26,27,36) -178.7254 -DE/DX = 0.0 ! ! D80 D(1,26,31,30) 179.3775 -DE/DX = 0.0 ! ! D81 D(1,26,31,32) -1.5867 -DE/DX = 0.0 ! ! D82 D(27,26,31,30) -0.7155 -DE/DX = 0.0 ! ! D83 D(27,26,31,32) 178.3202 -DE/DX = 0.0 ! ! D84 D(26,27,28,29) -0.5474 -DE/DX = 0.0 ! ! D85 D(26,27,28,35) -179.9835 -DE/DX = 0.0 ! ! D86 D(36,27,28,29) 179.1454 -DE/DX = 0.0 ! ! D87 D(36,27,28,35) -0.2907 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) -0.1375 -DE/DX = 0.0 ! ! D89 D(27,28,29,34) -179.5817 -DE/DX = 0.0 ! ! D90 D(35,28,29,30) 179.2968 -DE/DX = 0.0 ! ! D91 D(35,28,29,34) -0.1475 -DE/DX = 0.0 ! ! D92 D(28,29,30,31) 0.3858 -DE/DX = 0.0 ! ! D93 D(28,29,30,33) -179.3822 -DE/DX = 0.0 ! ! D94 D(34,29,30,31) 179.8299 -DE/DX = 0.0 ! ! D95 D(34,29,30,33) 0.0619 -DE/DX = 0.0 ! ! D96 D(29,30,31,26) 0.0464 -DE/DX = 0.0 ! ! D97 D(29,30,31,32) -178.9844 -DE/DX = 0.0 ! ! D98 D(33,30,31,26) 179.8152 -DE/DX = 0.0 ! ! D99 D(33,30,31,32) 0.7844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028117 -0.002228 0.006914 2 6 0 -0.032443 -0.006335 1.584165 3 1 0 1.013767 0.012820 1.908129 4 6 0 -0.759874 1.102568 2.297110 5 6 0 -2.130235 1.039185 2.552489 6 6 0 -2.773576 2.084532 3.206236 7 6 0 -2.058018 3.209792 3.607118 8 6 0 -0.690852 3.278897 3.359261 9 6 0 -0.046899 2.226771 2.715289 10 1 0 1.022763 2.278618 2.541623 11 1 0 -0.122759 4.145523 3.676200 12 1 0 -2.561609 4.023422 4.115545 13 1 0 -3.837355 2.020598 3.403061 14 1 0 -2.688735 0.164569 2.246808 15 8 0 -0.604132 -1.273248 1.895819 16 6 0 -0.198253 -2.178702 0.875074 17 8 0 -0.167408 -1.386300 -0.322174 18 6 0 -1.255824 -3.256709 0.733895 19 1 0 -1.305715 -3.854702 1.644920 20 1 0 -2.230579 -2.804179 0.553632 21 1 0 -1.008582 -3.914604 -0.100039 22 6 0 1.187785 -2.758261 1.157135 23 1 0 1.171234 -3.342113 2.078969 24 1 0 1.489559 -3.409155 0.335242 25 1 0 1.934478 -1.969508 1.256833 26 6 0 -1.084572 0.825645 -0.690163 27 6 0 -0.789132 2.138285 -1.062320 28 6 0 -1.743017 2.933566 -1.688649 29 6 0 -3.007286 2.420033 -1.962404 30 6 0 -3.305920 1.107749 -1.607618 31 6 0 -2.350999 0.316534 -0.976526 32 1 0 -2.583341 -0.707846 -0.717941 33 1 0 -4.284663 0.696504 -1.826057 34 1 0 -3.750514 3.034687 -2.456301 35 1 0 -1.495897 3.950292 -1.970743 36 1 0 0.198216 2.542249 -0.865337 37 1 0 0.953562 0.348826 -0.325025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577263 0.000000 3 H 2.168034 1.095389 0.000000 4 C 2.645948 1.505693 2.117702 0.000000 5 C 3.461704 2.536039 3.369477 1.395394 0.000000 6 C 4.704017 3.810071 4.507887 2.417800 1.390691 7 C 5.234410 4.305667 4.747954 2.800303 2.414331 8 C 4.737429 3.791730 3.959643 2.422672 2.781909 9 C 3.507718 2.503280 2.584202 1.395364 2.403571 10 H 3.568102 2.692804 2.352708 2.149575 3.387876 11 H 5.538633 4.650020 4.636486 3.401085 3.865491 12 H 6.285323 5.389202 5.808694 3.883856 3.396306 13 H 5.489620 4.679122 5.458881 3.396585 2.144971 14 H 3.481930 2.743025 3.721056 2.145432 1.081812 15 O 2.348457 1.424438 2.066814 2.414496 2.847376 16 C 2.349402 2.291175 2.709052 3.619992 4.111092 17 O 1.429461 2.357255 2.885648 3.661438 4.242565 18 C 3.553508 3.575550 4.149662 4.657564 4.746218 19 H 4.376858 4.053992 4.517411 5.029695 5.045161 20 H 3.605645 3.704286 4.505100 4.523866 4.333238 21 H 4.034779 4.366230 4.852556 5.565986 5.730100 22 C 3.224461 3.040462 2.876310 4.472015 5.232291 23 H 4.109342 3.580655 3.362968 4.850975 5.506332 24 H 3.744101 3.931347 3.796085 5.409669 6.148725 25 H 3.047010 2.798210 2.280684 4.216558 5.220427 26 C 1.512410 2.640404 3.437271 3.017600 3.413766 27 C 2.510817 3.489392 4.073282 3.515585 4.009167 28 C 3.799303 4.720211 5.391422 4.495042 4.661102 29 C 4.315206 5.226385 6.078205 4.992999 4.802106 30 C 3.818737 4.705774 5.676182 4.661467 4.323589 31 C 2.542546 3.469450 4.442424 3.723737 3.609003 32 H 2.748178 3.506978 4.511629 3.961460 3.735390 33 H 4.686811 5.495905 6.518047 5.439626 4.891897 34 H 5.398751 6.276721 7.132903 5.939017 5.629858 35 H 4.657029 5.516699 6.070235 5.183226 5.416323 36 H 2.699335 3.542393 3.841257 3.604399 4.400275 37 H 1.094128 2.177924 2.259093 3.221736 4.273931 6 7 8 9 10 6 C 0.000000 7 C 1.392459 0.000000 8 C 2.405757 1.391170 0.000000 9 C 2.774172 2.409625 1.391526 0.000000 10 H 3.858959 3.390218 2.146058 1.084907 0.000000 11 H 3.390484 2.150719 1.083614 2.147257 2.466743 12 H 2.151992 1.083556 2.150817 3.392998 4.285941 13 H 1.083722 2.149851 3.389058 3.857861 4.942609 14 H 2.148012 3.394353 3.863694 3.383999 4.281510 15 O 4.206942 5.013978 4.782385 3.637606 3.959747 16 C 5.499251 6.321287 6.016580 4.776766 4.912837 17 O 5.593609 6.335441 5.965821 4.721757 4.800986 18 C 6.078231 7.121416 7.065826 5.954493 6.252974 19 H 6.314018 7.370432 7.362423 6.301955 6.621442 20 H 5.588439 6.746956 6.873583 5.895056 6.353831 21 H 7.073634 8.099467 7.988378 6.824031 7.032833 22 C 6.583603 7.221864 6.695216 5.366827 5.226297 23 H 6.802994 7.462625 6.996019 5.735959 5.641693 24 H 7.523132 8.191517 7.656953 6.307852 6.118560 25 H 6.511619 6.949030 6.233644 4.864330 4.530837 26 C 4.429385 5.009829 4.750926 3.825836 4.122673 27 C 4.707598 4.955992 4.567388 3.850854 4.036219 28 C 5.073738 5.312314 5.167949 4.771902 5.096440 29 C 5.184788 5.704771 5.867166 5.539139 6.045458 30 C 4.940717 5.759281 6.018501 5.528197 6.109389 31 C 4.560689 5.428312 5.507334 4.752618 5.254466 32 H 4.820034 5.859180 6.008262 5.180018 5.705060 33 H 5.434517 6.387015 6.817020 6.397202 7.053261 34 H 5.824219 6.297639 6.575860 6.412085 6.952342 35 H 5.649304 5.654809 5.432109 5.198944 5.431353 36 H 5.061498 5.053619 4.379535 3.602845 3.515219 37 H 5.419782 5.719833 4.986319 3.710944 3.456379 11 12 13 14 15 11 H 0.000000 12 H 2.481113 0.000000 13 H 4.288139 2.479207 0.000000 14 H 4.947261 4.289415 2.470039 0.000000 15 O 5.724033 6.067422 4.855402 2.556576 0.000000 16 C 6.917213 7.385963 6.104744 3.684437 1.423554 17 O 6.825691 7.395312 6.241221 3.919433 2.263405 18 C 8.045747 8.132708 6.452807 4.005906 2.389328 19 H 8.338411 8.351413 6.634713 4.292966 2.686834 20 H 7.905170 7.707979 5.829189 3.448220 2.605868 21 H 8.944849 9.121146 7.449852 4.997025 3.335235 22 C 7.464948 8.294659 7.289287 4.975714 2.441697 23 H 7.764680 8.504873 7.456396 5.217696 2.732338 24 H 8.416338 9.270699 8.201813 5.820973 3.373580 25 H 6.890513 8.018868 7.337663 5.187334 2.708805 26 C 5.568824 5.958376 5.075451 3.411181 3.365037 27 C 5.189088 5.788411 5.407877 4.295855 4.519222 28 C 5.733732 5.962092 5.580795 4.904034 5.642938 29 C 6.564425 6.301662 5.443967 4.786027 5.856736 30 C 6.875996 6.466045 5.120803 4.015857 5.024228 31 C 6.424490 6.301949 4.928881 3.244540 3.718778 32 H 6.994150 6.763723 5.098982 3.092241 3.326964 33 H 7.713107 7.024239 5.412669 4.406605 5.592727 34 H 7.211250 6.751314 5.947103 5.611077 6.884691 35 H 5.814773 6.179319 6.171217 5.791571 6.559795 36 H 4.826911 5.883850 5.897218 4.865521 4.777632 37 H 5.619891 6.751129 6.296533 4.462578 3.160645 16 17 18 19 20 16 C 0.000000 17 O 1.436056 0.000000 18 C 1.516736 2.407979 0.000000 19 H 2.151304 3.355326 1.090895 0.000000 20 H 2.150557 2.652187 1.089690 1.774791 0.000000 21 H 2.149613 2.673806 1.090597 1.771090 1.775839 22 C 1.528577 2.430469 2.529587 2.767248 3.471532 23 H 2.162957 3.373819 2.776172 2.566403 3.766744 24 H 2.157346 2.696233 2.778361 3.118866 3.775330 25 H 2.176705 2.692828 3.479710 3.768743 4.305679 26 C 3.501661 2.422665 4.326994 5.235185 4.004495 27 C 4.768545 3.654731 5.705274 6.596356 5.396020 28 C 5.924041 4.796983 6.665252 7.575256 6.179585 29 C 6.090182 5.024284 6.524036 7.435081 5.850308 30 C 5.159662 4.209858 5.360416 6.261449 4.596797 31 C 3.780071 2.845328 4.110111 5.036249 3.477748 32 H 3.223315 2.540407 3.219757 4.137409 2.477086 33 H 5.679935 4.852992 5.599563 6.452541 4.704993 34 H 7.134147 6.077687 7.482145 8.382168 6.742571 35 H 6.880925 5.741244 7.701530 8.603902 7.248111 36 H 5.047138 3.982739 6.188675 7.034500 6.041260 37 H 3.025775 2.065731 4.359195 5.162816 4.566425 21 22 23 24 25 21 H 0.000000 22 C 2.782382 0.000000 23 H 3.134872 1.091300 0.000000 24 H 2.585663 1.090981 1.773813 0.000000 25 H 3.779697 1.090698 1.772708 1.766315 0.000000 26 C 4.777445 4.628228 5.488803 5.060744 4.551740 27 C 6.132831 5.728032 6.614038 6.157898 5.447063 28 C 7.068275 7.006068 7.878576 7.401067 6.799998 29 C 6.898612 7.358320 8.185051 7.712342 7.352047 30 C 5.724909 6.540892 7.310068 6.868314 6.718360 31 C 4.524692 5.150714 5.926877 5.509208 5.345951 32 H 3.625599 4.684176 5.372049 4.999478 5.089422 33 H 5.913895 7.126186 7.831122 7.407380 7.435695 34 H 7.833442 8.426266 9.244234 8.762087 8.434955 35 H 8.098988 7.873402 8.757450 8.269944 7.564969 36 H 6.613093 5.758911 6.651423 6.207107 5.279600 37 H 4.698666 3.450456 4.410170 3.853007 2.973069 26 27 28 29 30 26 C 0.000000 27 C 1.395998 0.000000 28 C 2.423605 1.390919 0.000000 29 C 2.803124 2.410340 1.391774 0.000000 30 C 2.419854 2.773729 2.404754 1.391814 0.000000 31 C 1.394645 2.401159 2.779500 2.413996 1.391464 32 H 2.144452 3.382047 3.861127 3.392940 2.147097 33 H 3.398164 3.857559 3.388701 2.149613 1.083871 34 H 3.886690 3.393597 2.151641 1.083569 2.151980 35 H 3.401837 2.146652 1.083687 2.150828 3.389409 36 H 2.150108 1.084825 2.144611 3.390241 3.858463 37 H 2.124776 2.604372 3.976417 4.760171 4.512671 31 32 33 34 35 31 C 0.000000 32 H 1.081759 0.000000 33 H 2.145959 2.468727 0.000000 34 H 3.396577 4.288442 2.479844 0.000000 35 H 3.863142 4.944724 4.287807 2.481410 0.000000 36 H 3.385952 4.280409 4.942263 4.285572 2.464655 37 H 3.368326 3.712226 5.460127 5.821041 4.656050 36 37 36 H 0.000000 37 H 2.381931 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.919825 0.495211 -1.004225 2 6 0 -0.778367 -1.019285 -0.587032 3 1 0 -1.088968 -1.620013 -1.448734 4 6 0 0.572617 -1.511593 -0.140284 5 6 0 1.005618 -1.377655 1.179449 6 6 0 2.262990 -1.835849 1.557732 7 6 0 3.106972 -2.427351 0.621377 8 6 0 2.681101 -2.567676 -0.695550 9 6 0 1.418072 -2.118995 -1.069429 10 1 0 1.084643 -2.248234 -2.093707 11 1 0 3.326028 -3.035803 -1.429817 12 1 0 4.086569 -2.782797 0.918264 13 1 0 2.585213 -1.730402 2.587055 14 1 0 0.350963 -0.922940 1.910870 15 8 0 -1.739086 -1.151241 0.456343 16 6 0 -2.817829 -0.275759 0.145939 17 8 0 -2.196517 0.860328 -0.474975 18 6 0 -3.476891 0.160378 1.440508 19 1 0 -3.935977 -0.696840 1.934946 20 1 0 -2.736534 0.599725 2.108543 21 1 0 -4.252796 0.898345 1.233683 22 6 0 -3.808456 -0.925695 -0.819872 23 1 0 -4.264742 -1.802624 -0.357559 24 1 0 -4.595379 -0.214428 -1.075003 25 1 0 -3.317287 -1.233852 -1.743676 26 6 0 0.152381 1.450991 -0.530681 27 6 0 1.244889 1.717126 -1.357971 28 6 0 2.257964 2.576803 -0.946522 29 6 0 2.185437 3.193269 0.299168 30 6 0 1.092771 2.944708 1.124664 31 6 0 0.083579 2.080136 0.712089 32 1 0 -0.771304 1.903542 1.350988 33 1 0 1.023229 3.428308 2.092173 34 1 0 2.969575 3.868789 0.619984 35 1 0 3.098488 2.771962 -1.602120 36 1 0 1.302721 1.251821 -2.336231 37 1 0 -0.957762 0.540157 -2.096770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4650939 0.3601467 0.2509959 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14149 -19.13556 -10.28263 -10.23925 -10.23768 Alpha occ. eigenvalues -- -10.18746 -10.18377 -10.17878 -10.17780 -10.17710 Alpha occ. eigenvalues -- -10.17662 -10.17648 -10.17605 -10.17588 -10.17537 Alpha occ. eigenvalues -- -10.17499 -10.17372 -10.16392 -10.16334 -1.09889 Alpha occ. eigenvalues -- -1.00591 -0.87093 -0.86260 -0.81740 -0.76542 Alpha occ. eigenvalues -- -0.76285 -0.75327 -0.75122 -0.71148 -0.69794 Alpha occ. eigenvalues -- -0.65520 -0.61861 -0.61136 -0.60157 -0.58450 Alpha occ. eigenvalues -- -0.58236 -0.53410 -0.52319 -0.50727 -0.49325 Alpha occ. eigenvalues -- -0.48287 -0.47045 -0.45966 -0.45436 -0.44486 Alpha occ. eigenvalues -- -0.44135 -0.42808 -0.42666 -0.42286 -0.41920 Alpha occ. eigenvalues -- -0.40054 -0.39708 -0.39476 -0.38215 -0.37498 Alpha occ. eigenvalues -- -0.37197 -0.36149 -0.35623 -0.35135 -0.34875 Alpha occ. eigenvalues -- -0.34389 -0.34134 -0.28601 -0.27735 -0.26456 Alpha occ. eigenvalues -- -0.25780 -0.25484 -0.25003 Alpha virt. eigenvalues -- -0.02638 -0.02343 -0.01977 -0.01136 -0.00223 Alpha virt. eigenvalues -- 0.00990 0.01167 0.01596 0.03003 0.03132 Alpha virt. eigenvalues -- 0.03330 0.03637 0.04510 0.05051 0.05176 Alpha virt. eigenvalues -- 0.05449 0.05673 0.05973 0.06263 0.06767 Alpha virt. eigenvalues -- 0.07578 0.07886 0.08246 0.08473 0.08703 Alpha virt. eigenvalues -- 0.09756 0.10077 0.10658 0.11334 0.11513 Alpha virt. eigenvalues -- 0.11614 0.11756 0.12065 0.12092 0.12383 Alpha virt. eigenvalues -- 0.12614 0.13014 0.13327 0.13970 0.14595 Alpha virt. eigenvalues -- 0.15104 0.15364 0.15607 0.16202 0.16463 Alpha virt. eigenvalues -- 0.16598 0.16946 0.17260 0.17374 0.17748 Alpha virt. eigenvalues -- 0.17803 0.18369 0.18939 0.19138 0.19312 Alpha virt. eigenvalues -- 0.19654 0.19966 0.20135 0.20364 0.20669 Alpha virt. eigenvalues -- 0.20871 0.21038 0.21270 0.21729 0.21881 Alpha virt. eigenvalues -- 0.22079 0.22529 0.22748 0.23176 0.23357 Alpha virt. eigenvalues -- 0.23681 0.23728 0.24181 0.24500 0.24779 Alpha virt. eigenvalues -- 0.24942 0.25309 0.25824 0.26202 0.26383 Alpha virt. eigenvalues -- 0.26722 0.26897 0.27102 0.27699 0.28094 Alpha virt. eigenvalues -- 0.28485 0.28913 0.29138 0.29333 0.29507 Alpha virt. eigenvalues -- 0.29785 0.30347 0.30699 0.31088 0.31571 Alpha virt. eigenvalues -- 0.32184 0.32264 0.32991 0.33753 0.33986 Alpha virt. eigenvalues -- 0.34892 0.35561 0.36037 0.36216 0.36812 Alpha virt. eigenvalues -- 0.37389 0.37778 0.38337 0.38693 0.39071 Alpha virt. eigenvalues -- 0.41433 0.42417 0.43081 0.43666 0.44299 Alpha virt. eigenvalues -- 0.46175 0.46692 0.47163 0.48354 0.48681 Alpha virt. eigenvalues -- 0.49713 0.49987 0.50365 0.50882 0.51495 Alpha virt. eigenvalues -- 0.51969 0.52377 0.52633 0.53104 0.53269 Alpha virt. eigenvalues -- 0.53579 0.54078 0.54442 0.54818 0.55576 Alpha virt. eigenvalues -- 0.56565 0.57166 0.57498 0.57853 0.58085 Alpha virt. eigenvalues -- 0.58276 0.59646 0.60290 0.60520 0.60837 Alpha virt. eigenvalues -- 0.61745 0.62331 0.62531 0.63282 0.63701 Alpha virt. eigenvalues -- 0.64019 0.64194 0.64436 0.64853 0.65085 Alpha virt. eigenvalues -- 0.65382 0.65717 0.66424 0.66872 0.67295 Alpha virt. eigenvalues -- 0.67605 0.68017 0.68724 0.69301 0.70041 Alpha virt. eigenvalues -- 0.70498 0.70763 0.70862 0.71427 0.72422 Alpha virt. eigenvalues -- 0.72943 0.73636 0.74148 0.74338 0.75316 Alpha virt. eigenvalues -- 0.75639 0.76456 0.77084 0.77431 0.77854 Alpha virt. eigenvalues -- 0.78199 0.78823 0.79645 0.80023 0.80440 Alpha virt. eigenvalues -- 0.80824 0.81040 0.81677 0.82194 0.82306 Alpha virt. eigenvalues -- 0.82969 0.83200 0.83775 0.83895 0.84773 Alpha virt. eigenvalues -- 0.84960 0.85800 0.86272 0.87372 0.87690 Alpha virt. eigenvalues -- 0.89115 0.89254 0.90429 0.91100 0.91733 Alpha virt. eigenvalues -- 0.92576 0.93992 0.96767 0.97485 0.98363 Alpha virt. eigenvalues -- 0.98609 0.99179 1.00674 1.02557 1.02926 Alpha virt. eigenvalues -- 1.03697 1.04786 1.05274 1.07125 1.07409 Alpha virt. eigenvalues -- 1.08652 1.09872 1.10877 1.12180 1.13398 Alpha virt. eigenvalues -- 1.13758 1.14850 1.15297 1.16794 1.17282 Alpha virt. eigenvalues -- 1.17729 1.18625 1.19678 1.20498 1.20879 Alpha virt. eigenvalues -- 1.22607 1.23226 1.23675 1.25283 1.25937 Alpha virt. eigenvalues -- 1.26348 1.26808 1.26871 1.27886 1.28886 Alpha virt. eigenvalues -- 1.30200 1.30778 1.31597 1.32250 1.32998 Alpha virt. eigenvalues -- 1.33277 1.33448 1.34555 1.34948 1.35061 Alpha virt. eigenvalues -- 1.35982 1.36426 1.37299 1.37626 1.38147 Alpha virt. eigenvalues -- 1.39872 1.40434 1.40902 1.41571 1.42736 Alpha virt. eigenvalues -- 1.43787 1.45266 1.45841 1.47407 1.48034 Alpha virt. eigenvalues -- 1.49248 1.49330 1.50462 1.51260 1.52147 Alpha virt. eigenvalues -- 1.52347 1.53449 1.54106 1.54596 1.56355 Alpha virt. eigenvalues -- 1.57195 1.57553 1.58243 1.59397 1.60750 Alpha virt. eigenvalues -- 1.61337 1.63419 1.63999 1.64203 1.66415 Alpha virt. eigenvalues -- 1.67195 1.68047 1.69044 1.70252 1.72405 Alpha virt. eigenvalues -- 1.74040 1.76048 1.77750 1.78750 1.79722 Alpha virt. eigenvalues -- 1.80287 1.81262 1.84101 1.84300 1.86799 Alpha virt. eigenvalues -- 1.87594 1.90344 1.91865 1.93467 1.94674 Alpha virt. eigenvalues -- 1.95425 1.95643 1.97407 1.97945 2.00281 Alpha virt. eigenvalues -- 2.01680 2.04103 2.05076 2.07911 2.11024 Alpha virt. eigenvalues -- 2.12302 2.13287 2.16724 2.18468 2.19967 Alpha virt. eigenvalues -- 2.22898 2.24290 2.25093 2.26241 2.27146 Alpha virt. eigenvalues -- 2.29041 2.30789 2.32859 2.34405 2.34460 Alpha virt. eigenvalues -- 2.35076 2.35657 2.36437 2.37278 2.37926 Alpha virt. eigenvalues -- 2.39073 2.41558 2.42751 2.43196 2.43975 Alpha virt. eigenvalues -- 2.45504 2.47498 2.50015 2.51965 2.53196 Alpha virt. eigenvalues -- 2.56156 2.57295 2.60749 2.63511 2.66320 Alpha virt. eigenvalues -- 2.66947 2.67210 2.67648 2.69246 2.70716 Alpha virt. eigenvalues -- 2.71268 2.72139 2.74184 2.75606 2.76560 Alpha virt. eigenvalues -- 2.76995 2.77856 2.78431 2.78767 2.78821 Alpha virt. eigenvalues -- 2.80071 2.80173 2.83970 2.84701 2.84989 Alpha virt. eigenvalues -- 2.85536 2.85932 2.87195 2.87996 2.89771 Alpha virt. eigenvalues -- 2.91298 2.93777 2.94093 2.96247 2.97318 Alpha virt. eigenvalues -- 2.98372 3.00140 3.00502 3.04103 3.04852 Alpha virt. eigenvalues -- 3.06294 3.11382 3.11858 3.12274 3.12835 Alpha virt. eigenvalues -- 3.13982 3.14539 3.15591 3.17318 3.18456 Alpha virt. eigenvalues -- 3.19975 3.20550 3.22396 3.23284 3.25311 Alpha virt. eigenvalues -- 3.25563 3.26642 3.27867 3.28581 3.29219 Alpha virt. eigenvalues -- 3.29716 3.30158 3.30439 3.31207 3.31786 Alpha virt. eigenvalues -- 3.33286 3.33837 3.34132 3.35263 3.35913 Alpha virt. eigenvalues -- 3.37477 3.39043 3.39416 3.41063 3.41933 Alpha virt. eigenvalues -- 3.43697 3.45499 3.45905 3.47437 3.48993 Alpha virt. eigenvalues -- 3.49461 3.50039 3.51048 3.51638 3.52946 Alpha virt. eigenvalues -- 3.54370 3.55193 3.55916 3.56940 3.57218 Alpha virt. eigenvalues -- 3.57951 3.58311 3.59256 3.60001 3.60080 Alpha virt. eigenvalues -- 3.61642 3.62128 3.62553 3.63163 3.64477 Alpha virt. eigenvalues -- 3.65239 3.65817 3.66464 3.66720 3.67781 Alpha virt. eigenvalues -- 3.69018 3.69684 3.70846 3.71572 3.72958 Alpha virt. eigenvalues -- 3.74303 3.74850 3.76443 3.76551 3.76967 Alpha virt. eigenvalues -- 3.78177 3.79189 3.79681 3.80595 3.82769 Alpha virt. eigenvalues -- 3.83454 3.84977 3.86511 3.88469 3.88729 Alpha virt. eigenvalues -- 3.91130 3.91253 3.93661 3.93885 3.94774 Alpha virt. eigenvalues -- 3.95519 3.95744 3.96714 3.96873 3.97725 Alpha virt. eigenvalues -- 3.99882 4.02401 4.05307 4.06514 4.07248 Alpha virt. eigenvalues -- 4.11437 4.12967 4.15222 4.19144 4.20888 Alpha virt. eigenvalues -- 4.21924 4.24945 4.26537 4.27465 4.28897 Alpha virt. eigenvalues -- 4.32037 4.33548 4.39353 4.42245 4.53134 Alpha virt. eigenvalues -- 4.54327 4.54559 4.56728 4.60429 4.65304 Alpha virt. eigenvalues -- 4.70667 4.83740 4.84500 4.88469 4.93692 Alpha virt. eigenvalues -- 5.25766 5.27566 5.30675 5.30995 5.47512 Alpha virt. eigenvalues -- 5.62866 5.67594 5.88615 7.03574 7.10886 Alpha virt. eigenvalues -- 7.13725 7.17507 7.18122 7.21609 7.31330 Alpha virt. eigenvalues -- 7.35017 7.56776 7.59315 23.68917 23.74074 Alpha virt. eigenvalues -- 23.83099 23.93646 24.00017 24.01309 24.01596 Alpha virt. eigenvalues -- 24.04163 24.05105 24.07500 24.08018 24.11239 Alpha virt. eigenvalues -- 24.12309 24.13587 24.14993 24.21658 24.22118 Alpha virt. eigenvalues -- 50.09323 50.12335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.692998 -1.149796 0.104824 -3.063230 0.353923 -0.126911 2 C -1.149796 10.001036 0.535632 -1.471352 -0.739704 0.099502 3 H 0.104824 0.535632 0.623939 -0.308081 0.016301 0.000591 4 C -3.063230 -1.471352 -0.308081 13.752052 -2.177660 -0.523933 5 C 0.353923 -0.739704 0.016301 -2.177660 11.617334 -0.861993 6 C -0.126911 0.099502 0.000591 -0.523933 -0.861993 7.975490 7 C 0.097349 -0.123014 0.005002 -1.230222 0.589433 0.030903 8 C -0.481832 -0.153122 -0.011520 0.811790 -1.366260 0.690591 9 C 1.194531 0.162462 0.055302 -1.670163 -1.696952 -1.654717 10 H 0.024525 -0.003727 0.008361 -0.130336 -0.006870 0.000768 11 H 0.001030 0.003316 -0.000040 0.007549 -0.013909 0.024071 12 H -0.000309 -0.001883 -0.000001 -0.004081 0.025766 -0.074441 13 H 0.001332 0.002656 0.000029 0.039763 -0.079724 0.442314 14 H 0.002306 -0.020462 -0.000255 -0.057449 0.480540 -0.110780 15 O 0.205171 -0.057566 -0.045247 -0.115635 0.075878 0.065793 16 C -1.155198 -1.124796 -0.089515 0.706198 0.131297 -0.047260 17 O -0.041452 0.026325 -0.006399 0.106697 -0.002862 -0.005738 18 C -0.311768 0.014446 -0.015885 0.509936 -0.260524 -0.041013 19 H 0.021916 -0.004683 0.000031 -0.009101 0.003087 0.000227 20 H -0.021808 -0.004106 -0.000018 -0.003816 0.007726 0.004244 21 H -0.001473 0.006015 0.000071 -0.004220 0.001393 0.000338 22 C 0.440148 0.203797 0.030561 -0.581320 0.180139 0.012485 23 H 0.007732 -0.014975 0.000774 -0.009947 0.005349 0.001015 24 H -0.017763 0.011056 -0.000249 0.003302 0.000313 0.000018 25 H 0.019551 -0.007583 0.003475 0.008690 -0.001339 -0.000460 26 C -2.276927 -1.516770 -0.025838 0.909559 0.500260 0.412479 27 C 0.059167 1.953999 0.078737 -2.438904 0.255352 -0.134079 28 C 0.032102 -0.150544 0.003123 -0.026942 0.043480 0.045373 29 C -0.158880 0.150898 0.000504 -0.083624 -0.050278 -0.008419 30 C 0.272887 -0.285963 -0.002437 0.108901 0.276283 0.085471 31 C -1.161482 -0.290303 -0.046936 2.059690 -0.946507 -0.064487 32 H 0.002531 0.021739 -0.000115 0.003008 -0.014143 -0.001282 33 H 0.002382 0.001205 -0.000001 -0.001536 0.000107 0.001165 34 H -0.001248 -0.000317 0.000000 0.000389 0.000206 -0.000665 35 H 0.005648 0.000466 -0.000002 -0.000179 -0.000213 0.000045 36 H 0.002518 0.027600 -0.000639 -0.011294 0.000990 -0.000543 37 H 0.593302 0.056613 -0.013979 -0.070312 0.002135 0.000654 7 8 9 10 11 12 1 C 0.097349 -0.481832 1.194531 0.024525 0.001030 -0.000309 2 C -0.123014 -0.153122 0.162462 -0.003727 0.003316 -0.001883 3 H 0.005002 -0.011520 0.055302 0.008361 -0.000040 -0.000001 4 C -1.230222 0.811790 -1.670163 -0.130336 0.007549 -0.004081 5 C 0.589433 -1.366260 -1.696952 -0.006870 -0.013909 0.025766 6 C 0.030903 0.690591 -1.654717 0.000768 0.024071 -0.074441 7 C 5.749380 -0.026344 0.703753 0.024363 -0.072394 0.450440 8 C -0.026344 7.276679 -0.961554 -0.068068 0.426087 -0.075465 9 C 0.703753 -0.961554 10.967824 0.500642 -0.033327 0.020159 10 H 0.024363 -0.068068 0.500642 0.566531 -0.005751 -0.000404 11 H -0.072394 0.426087 -0.033327 -0.005751 0.571828 -0.005281 12 H 0.450440 -0.075465 0.020159 -0.000404 -0.005281 0.572764 13 H -0.084625 0.021920 -0.002224 0.000100 -0.000397 -0.005306 14 H 0.026195 -0.008359 0.021130 -0.000417 0.000098 -0.000381 15 O 0.014290 -0.026873 0.035123 -0.000291 0.000017 0.000006 16 C 0.016520 -0.096886 -0.212743 0.000681 0.000033 -0.000014 17 O -0.001805 0.006514 -0.009340 -0.000359 -0.000003 0.000001 18 C -0.009003 0.018297 0.074828 0.000055 0.000014 -0.000010 19 H 0.000086 -0.000221 -0.000984 0.000000 -0.000000 0.000000 20 H 0.000002 0.000135 -0.002419 0.000000 -0.000000 0.000000 21 H -0.000020 0.000027 -0.000393 0.000000 -0.000000 0.000000 22 C 0.009823 -0.026249 -0.009731 0.000002 -0.000014 0.000004 23 H -0.000058 0.000056 -0.003680 0.000004 0.000000 0.000000 24 H -0.000007 0.000088 0.000424 -0.000001 -0.000000 -0.000000 25 H 0.000237 -0.001471 0.004438 0.000031 0.000000 -0.000000 26 C -0.075481 0.222716 -1.305349 -0.006983 -0.000053 0.000007 27 C 0.167358 -0.246784 0.550438 0.001656 -0.001023 0.000121 28 C -0.015383 0.029674 -0.114586 -0.001471 0.000647 0.000008 29 C 0.009240 0.007166 0.064788 -0.000046 -0.000065 0.000132 30 C -0.001160 -0.021859 -0.215646 0.000016 0.000014 -0.000067 31 C -0.143160 0.211021 0.084833 -0.001343 -0.000147 -0.000079 32 H 0.000115 -0.000251 0.006236 -0.000003 0.000000 0.000000 33 H -0.000054 0.000035 -0.000540 -0.000000 -0.000000 0.000000 34 H 0.000094 -0.000000 0.000140 0.000000 0.000000 -0.000000 35 H -0.000015 0.000138 0.000400 -0.000001 0.000000 0.000000 36 H -0.000209 -0.007383 0.000694 -0.000090 0.000014 0.000000 37 H -0.000151 -0.003675 0.017785 -0.000468 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.001332 0.002306 0.205171 -1.155198 -0.041452 -0.311768 2 C 0.002656 -0.020462 -0.057566 -1.124796 0.026325 0.014446 3 H 0.000029 -0.000255 -0.045247 -0.089515 -0.006399 -0.015885 4 C 0.039763 -0.057449 -0.115635 0.706198 0.106697 0.509936 5 C -0.079724 0.480540 0.075878 0.131297 -0.002862 -0.260524 6 C 0.442314 -0.110780 0.065793 -0.047260 -0.005738 -0.041013 7 C -0.084625 0.026195 0.014290 0.016520 -0.001805 -0.009003 8 C 0.021920 -0.008359 -0.026873 -0.096886 0.006514 0.018297 9 C -0.002224 0.021130 0.035123 -0.212743 -0.009340 0.074828 10 H 0.000100 -0.000417 -0.000291 0.000681 -0.000359 0.000055 11 H -0.000397 0.000098 0.000017 0.000033 -0.000003 0.000014 12 H -0.005306 -0.000381 0.000006 -0.000014 0.000001 -0.000010 13 H 0.572236 -0.005124 -0.000001 -0.000025 -0.000013 0.000005 14 H -0.005124 0.546680 -0.005193 -0.001953 -0.002222 0.002225 15 O -0.000001 -0.005193 8.167155 0.262608 -0.042209 -0.279529 16 C -0.000025 -0.001953 0.262608 7.619408 0.304360 -0.049798 17 O -0.000013 -0.002222 -0.042209 0.304360 8.222513 -0.168247 18 C 0.000005 0.002225 -0.279529 -0.049798 -0.168247 6.650568 19 H -0.000000 0.000024 -0.003126 -0.013715 0.010776 0.357962 20 H 0.000000 0.000142 -0.001814 -0.074114 -0.004800 0.469131 21 H -0.000000 -0.000034 0.010621 -0.023425 -0.005611 0.385400 22 C -0.000054 0.000895 0.006456 -0.527808 -0.066348 -0.990340 23 H 0.000000 0.000005 -0.002312 -0.008902 0.009858 0.004727 24 H 0.000000 -0.000001 0.009479 0.013341 -0.003782 0.002755 25 H 0.000000 0.000007 -0.006496 -0.105916 -0.005316 -0.008136 26 C -0.000055 0.015762 0.185684 0.705827 0.144959 -0.319775 27 C -0.001420 0.006075 0.052373 -0.393536 -0.034527 -0.208999 28 C 0.000697 -0.000537 0.002383 0.000680 -0.009812 -0.000244 29 C -0.000633 0.000478 -0.002121 -0.032518 0.004162 -0.006057 30 C 0.000174 -0.009398 0.003449 -0.094309 0.098370 0.072049 31 C 0.000568 -0.004652 -0.219008 -0.052311 -0.139252 0.387036 32 H -0.000001 -0.000525 0.000482 -0.021024 0.006096 0.001488 33 H 0.000001 0.000013 -0.000007 -0.000553 0.000102 0.000387 34 H 0.000000 0.000002 0.000002 0.000013 0.000006 -0.000014 35 H 0.000000 -0.000002 -0.000003 -0.000094 0.000027 0.000004 36 H -0.000001 -0.000008 -0.000165 0.002523 0.000581 0.000369 37 H -0.000002 -0.000177 0.004974 -0.030372 -0.042641 -0.008136 19 20 21 22 23 24 1 C 0.021916 -0.021808 -0.001473 0.440148 0.007732 -0.017763 2 C -0.004683 -0.004106 0.006015 0.203797 -0.014975 0.011056 3 H 0.000031 -0.000018 0.000071 0.030561 0.000774 -0.000249 4 C -0.009101 -0.003816 -0.004220 -0.581320 -0.009947 0.003302 5 C 0.003087 0.007726 0.001393 0.180139 0.005349 0.000313 6 C 0.000227 0.004244 0.000338 0.012485 0.001015 0.000018 7 C 0.000086 0.000002 -0.000020 0.009823 -0.000058 -0.000007 8 C -0.000221 0.000135 0.000027 -0.026249 0.000056 0.000088 9 C -0.000984 -0.002419 -0.000393 -0.009731 -0.003680 0.000424 10 H 0.000000 0.000000 0.000000 0.000002 0.000004 -0.000001 11 H -0.000000 -0.000000 -0.000000 -0.000014 0.000000 -0.000000 12 H 0.000000 0.000000 0.000000 0.000004 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000054 0.000000 0.000000 14 H 0.000024 0.000142 -0.000034 0.000895 0.000005 -0.000001 15 O -0.003126 -0.001814 0.010621 0.006456 -0.002312 0.009479 16 C -0.013715 -0.074114 -0.023425 -0.527808 -0.008902 0.013341 17 O 0.010776 -0.004800 -0.005611 -0.066348 0.009858 -0.003782 18 C 0.357962 0.469131 0.385400 -0.990340 0.004727 0.002755 19 H 0.536893 -0.025430 -0.025646 0.014266 0.000491 0.000436 20 H -0.025430 0.544394 -0.024098 -0.006782 -0.000011 -0.000019 21 H -0.025646 -0.024098 0.531735 0.000725 0.000673 0.000493 22 C 0.014266 -0.006782 0.000725 6.513471 0.378882 0.362018 23 H 0.000491 -0.000011 0.000673 0.378882 0.535861 -0.028018 24 H 0.000436 -0.000019 0.000493 0.362018 -0.028018 0.532720 25 H 0.000239 -0.000454 0.000085 0.458190 -0.025947 -0.027050 26 C -0.008506 -0.004661 0.007110 0.101388 0.005440 -0.005844 27 C 0.000501 -0.003658 0.000783 0.309547 0.000812 -0.003394 28 C 0.000023 0.000171 -0.000167 0.000957 0.000066 -0.000169 29 C -0.000001 -0.000728 0.000143 0.007848 -0.000003 0.000016 30 C 0.001363 0.010866 -0.003451 -0.034191 0.000024 0.000363 31 C 0.001096 0.001817 -0.001815 -0.354199 -0.000290 0.006828 32 H -0.000081 0.003266 0.000124 0.002984 -0.000008 0.000009 33 H 0.000000 -0.000004 0.000000 -0.000065 -0.000000 -0.000000 34 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 0.000004 -0.000000 0.000000 36 H 0.000000 -0.000000 -0.000000 -0.000488 -0.000001 0.000000 37 H 0.000053 0.000019 -0.000014 0.014068 -0.000103 -0.000052 25 26 27 28 29 30 1 C 0.019551 -2.276927 0.059167 0.032102 -0.158880 0.272887 2 C -0.007583 -1.516770 1.953999 -0.150544 0.150898 -0.285963 3 H 0.003475 -0.025838 0.078737 0.003123 0.000504 -0.002437 4 C 0.008690 0.909559 -2.438904 -0.026942 -0.083624 0.108901 5 C -0.001339 0.500260 0.255352 0.043480 -0.050278 0.276283 6 C -0.000460 0.412479 -0.134079 0.045373 -0.008419 0.085471 7 C 0.000237 -0.075481 0.167358 -0.015383 0.009240 -0.001160 8 C -0.001471 0.222716 -0.246784 0.029674 0.007166 -0.021859 9 C 0.004438 -1.305349 0.550438 -0.114586 0.064788 -0.215646 10 H 0.000031 -0.006983 0.001656 -0.001471 -0.000046 0.000016 11 H 0.000000 -0.000053 -0.001023 0.000647 -0.000065 0.000014 12 H -0.000000 0.000007 0.000121 0.000008 0.000132 -0.000067 13 H 0.000000 -0.000055 -0.001420 0.000697 -0.000633 0.000174 14 H 0.000007 0.015762 0.006075 -0.000537 0.000478 -0.009398 15 O -0.006496 0.185684 0.052373 0.002383 -0.002121 0.003449 16 C -0.105916 0.705827 -0.393536 0.000680 -0.032518 -0.094309 17 O -0.005316 0.144959 -0.034527 -0.009812 0.004162 0.098370 18 C -0.008136 -0.319775 -0.208999 -0.000244 -0.006057 0.072049 19 H 0.000239 -0.008506 0.000501 0.000023 -0.000001 0.001363 20 H -0.000454 -0.004661 -0.003658 0.000171 -0.000728 0.010866 21 H 0.000085 0.007110 0.000783 -0.000167 0.000143 -0.003451 22 C 0.458190 0.101388 0.309547 0.000957 0.007848 -0.034191 23 H -0.025947 0.005440 0.000812 0.000066 -0.000003 0.000024 24 H -0.027050 -0.005844 -0.003394 -0.000169 0.000016 0.000363 25 H 0.551005 0.006290 0.002097 0.000253 0.000018 -0.000065 26 C 0.006290 13.344131 -3.198300 0.582523 -1.285423 -0.147769 27 C 0.002097 -3.198300 13.684862 -0.308175 0.965313 -1.626363 28 C 0.000253 0.582523 -0.308175 6.262832 -0.062709 0.502499 29 C 0.000018 -1.285423 0.965313 -0.062709 5.873302 -0.053397 30 C -0.000065 -0.147769 -1.626363 0.502499 -0.053397 8.551426 31 C -0.002053 -1.434621 -3.431955 -0.904779 0.435606 -1.536441 32 H -0.000000 -0.116999 0.034197 -0.014720 0.036800 -0.061920 33 H -0.000000 0.036196 -0.005215 0.024686 -0.088545 0.447841 34 H -0.000000 -0.002701 0.022608 -0.075949 0.446570 -0.074768 35 H -0.000000 0.006822 -0.037507 0.430187 -0.072316 0.026304 36 H 0.000002 -0.132900 0.482212 -0.064876 0.027816 -0.003196 37 H 0.000236 -0.307303 0.082011 -0.010449 0.003832 0.007080 31 32 33 34 35 36 1 C -1.161482 0.002531 0.002382 -0.001248 0.005648 0.002518 2 C -0.290303 0.021739 0.001205 -0.000317 0.000466 0.027600 3 H -0.046936 -0.000115 -0.000001 0.000000 -0.000002 -0.000639 4 C 2.059690 0.003008 -0.001536 0.000389 -0.000179 -0.011294 5 C -0.946507 -0.014143 0.000107 0.000206 -0.000213 0.000990 6 C -0.064487 -0.001282 0.001165 -0.000665 0.000045 -0.000543 7 C -0.143160 0.000115 -0.000054 0.000094 -0.000015 -0.000209 8 C 0.211021 -0.000251 0.000035 -0.000000 0.000138 -0.007383 9 C 0.084833 0.006236 -0.000540 0.000140 0.000400 0.000694 10 H -0.001343 -0.000003 -0.000000 0.000000 -0.000001 -0.000090 11 H -0.000147 0.000000 -0.000000 0.000000 0.000000 0.000014 12 H -0.000079 0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000568 -0.000001 0.000001 0.000000 0.000000 -0.000001 14 H -0.004652 -0.000525 0.000013 0.000002 -0.000002 -0.000008 15 O -0.219008 0.000482 -0.000007 0.000002 -0.000003 -0.000165 16 C -0.052311 -0.021024 -0.000553 0.000013 -0.000094 0.002523 17 O -0.139252 0.006096 0.000102 0.000006 0.000027 0.000581 18 C 0.387036 0.001488 0.000387 -0.000014 0.000004 0.000369 19 H 0.001096 -0.000081 0.000000 0.000000 -0.000000 0.000000 20 H 0.001817 0.003266 -0.000004 -0.000000 0.000000 -0.000000 21 H -0.001815 0.000124 0.000000 -0.000000 0.000000 -0.000000 22 C -0.354199 0.002984 -0.000065 -0.000002 0.000004 -0.000488 23 H -0.000290 -0.000008 -0.000000 -0.000000 -0.000000 -0.000001 24 H 0.006828 0.000009 -0.000000 0.000000 0.000000 0.000000 25 H -0.002053 -0.000000 -0.000000 -0.000000 -0.000000 0.000002 26 C -1.434621 -0.116999 0.036196 -0.002701 0.006822 -0.132900 27 C -3.431955 0.034197 -0.005215 0.022608 -0.037507 0.482212 28 C -0.904779 -0.014720 0.024686 -0.075949 0.430187 -0.064876 29 C 0.435606 0.036800 -0.088545 0.446570 -0.072316 0.027816 30 C -1.536441 -0.061920 0.447841 -0.074768 0.026304 -0.003196 31 C 13.223656 0.447653 -0.076807 0.026049 -0.019003 0.009368 32 H 0.447653 0.564245 -0.005769 -0.000421 0.000102 -0.000378 33 H -0.076807 -0.005769 0.573771 -0.005296 -0.000404 0.000096 34 H 0.026049 -0.000421 -0.005296 0.573517 -0.005161 -0.000404 35 H -0.019003 0.000102 -0.000404 -0.005161 0.573119 -0.005432 36 H 0.009368 -0.000378 0.000096 -0.000404 -0.005432 0.568036 37 H -0.012187 0.000112 0.000026 -0.000002 -0.000026 0.006560 37 1 C 0.593302 2 C 0.056613 3 H -0.013979 4 C -0.070312 5 C 0.002135 6 C 0.000654 7 C -0.000151 8 C -0.003675 9 C 0.017785 10 H -0.000468 11 H -0.000005 12 H 0.000000 13 H -0.000002 14 H -0.000177 15 O 0.004974 16 C -0.030372 17 O -0.042641 18 C -0.008136 19 H 0.000053 20 H 0.000019 21 H -0.000014 22 C 0.014068 23 H -0.000103 24 H -0.000052 25 H 0.000236 26 C -0.307303 27 C 0.082011 28 C -0.010449 29 C 0.003832 30 C 0.007080 31 C -0.012187 32 H 0.000112 33 H 0.000026 34 H -0.000002 35 H -0.000026 36 H 0.006560 37 H 0.603572 Mulliken charges: 1 1 C -0.167795 2 C -0.158097 3 H 0.099899 4 C 0.965813 5 C -0.348354 6 C -0.236819 7 C -0.111475 8 C -0.138757 9 C -0.571583 10 H 0.098892 11 H 0.097692 12 H 0.098314 13 H 0.097808 14 H 0.125352 15 O -0.294347 16 C 0.393291 17 O -0.348609 18 C -0.274203 19 H 0.142027 20 H 0.136826 21 H 0.144632 22 C -0.451066 23 H 0.142485 24 H 0.142689 25 H 0.137442 26 C 0.985106 27 C -0.636383 28 C -0.200853 29 C -0.128867 30 C -0.292978 31 C -0.051408 32 H 0.106451 33 H 0.096782 34 H 0.097351 35 H 0.097091 36 H 0.098628 37 H 0.107022 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060773 2 C -0.058198 4 C 0.965813 5 C -0.223002 6 C -0.139011 7 C -0.013161 8 C -0.041064 9 C -0.472691 15 O -0.294347 16 C 0.393291 17 O -0.348609 18 C 0.149282 22 C -0.028450 26 C 0.985106 27 C -0.537755 28 C -0.103762 29 C -0.031516 30 C -0.196196 31 C 0.055043 Electronic spatial extent (au): = 4756.0031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2719 Y= -0.6164 Z= -0.8556 Tot= 1.0890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7876 YY= -118.1298 ZZ= -104.1181 XY= 2.1787 XZ= -1.2435 YZ= 6.4429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5576 YY= -9.7846 ZZ= 4.2270 XY= 2.1787 XZ= -1.2435 YZ= 6.4429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6182 YYY= 5.5553 ZZZ= -1.4660 XYY= 17.2884 XXY= -12.6359 XXZ= 4.7183 XZZ= 0.3908 YZZ= -1.9614 YYZ= 3.2567 XYZ= -4.5646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3125.3718 YYYY= -2575.6984 ZZZZ= -787.1953 XXXY= -10.7889 XXXZ= -23.0930 YYYX= 48.8026 YYYZ= 75.3728 ZZZX= 2.2899 ZZZY= 15.3487 XXYY= -878.8985 XXZZ= -663.2462 YYZZ= -523.4060 XXYZ= -4.6928 YYXZ= -2.9168 ZZXY= -4.8730 N-N= 1.436919795796D+03 E-N=-4.757784310386D+03 KE= 8.058892797727D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\24-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C17H18O2 R,S-acetal of hydrobenzoin C1 (PCM=chlo roform)\\0,1\C,-0.0281170436,-0.0022275616,0.0069138643\C,-0.032443295 7,-0.0063345336,1.5841653983\H,1.0137673823,0.0128197483,1.9081294066\ C,-0.7598739939,1.1025682288,2.2971099467\C,-2.1302349603,1.0391853784 ,2.5524888357\C,-2.7735760132,2.0845315634,3.2062360943\C,-2.058018476 2,3.20979232,3.6071183016\C,-0.6908516276,3.2788974375,3.3592609545\C, -0.0468985614,2.2267713975,2.7152891498\H,1.022762616,2.2786175124,2.5 41623437\H,-0.1227590395,4.145523497,3.6761999388\H,-2.5616085969,4.02 34223191,4.1155445499\H,-3.8373546017,2.0205977795,3.4030609429\H,-2.6 887348855,0.1645692105,2.2468078966\O,-0.6041320433,-1.2732477313,1.89 58189937\C,-0.1982532083,-2.1787022158,0.8750743582\O,-0.1674075429,-1 .3863000424,-0.3221741414\C,-1.2558243129,-3.2567090857,0.7338951409\H ,-1.3057147677,-3.8547024885,1.6449199563\H,-2.2305789379,-2.804179331 2,0.5536318527\H,-1.0085820832,-3.9146042529,-0.1000393882\C,1.1877850 271,-2.7582607126,1.1571352703\H,1.1712343831,-3.3421128593,2.07896937 08\H,1.4895586187,-3.4091550473,0.3352416893\H,1.9344784364,-1.9695079 145,1.2568334414\C,-1.0845716026,0.8256445335,-0.690162554\C,-0.789132 3349,2.1382853593,-1.0623201956\C,-1.743017019,2.9335662691,-1.6886490 698\C,-3.0072860127,2.4200327112,-1.9624043625\C,-3.3059196047,1.10774 85022,-1.6076180918\C,-2.3509986286,0.3165337428,-0.9765256743\H,-2.58 33409939,-0.7078455888,-0.7179413672\H,-4.2846632511,0.696503554,-1.82 60569815\H,-3.7505138738,3.0346872832,-2.4563008827\H,-1.4958968745,3. 9502919188,-1.9707432848\H,0.19821592,2.5422494227,-0.8653374556\H,0.9 535622794,0.3488257857,-0.3250245106\\Version=ES64L-G16RevC.01\State=1 -A\HF=-809.3331315\RMSD=3.067e-09\RMSF=6.077e-06\Dipole=0.3327241,0.22 10383,0.1549261\Quadrupole=4.5791666,4.6222151,-9.2013817,0.4126743,1. 6394943,-0.0226162\PG=C01 [X(C17H18O2)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 1 days 2 hours 2 minutes 4.2 seconds. Elapsed time: 0 days 2 hours 10 minutes 39.9 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 10:17:06 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/632541/Gau-24072.chk" ------------------------------------------------------- C17H18O2 R,S-acetal of hydrobenzoin C1 (PCM=chloroform) ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0281170436,-0.0022275616,0.0069138643 C,0,-0.0324432957,-0.0063345336,1.5841653983 H,0,1.0137673823,0.0128197483,1.9081294066 C,0,-0.7598739939,1.1025682288,2.2971099467 C,0,-2.1302349603,1.0391853784,2.5524888357 C,0,-2.7735760132,2.0845315634,3.2062360943 C,0,-2.0580184762,3.20979232,3.6071183016 C,0,-0.6908516276,3.2788974375,3.3592609545 C,0,-0.0468985614,2.2267713975,2.7152891498 H,0,1.022762616,2.2786175124,2.541623437 H,0,-0.1227590395,4.145523497,3.6761999388 H,0,-2.5616085969,4.0234223191,4.1155445499 H,0,-3.8373546017,2.0205977795,3.4030609429 H,0,-2.6887348855,0.1645692105,2.2468078966 O,0,-0.6041320433,-1.2732477313,1.8958189937 C,0,-0.1982532083,-2.1787022158,0.8750743582 O,0,-0.1674075429,-1.3863000424,-0.3221741414 C,0,-1.2558243129,-3.2567090857,0.7338951409 H,0,-1.3057147677,-3.8547024885,1.6449199563 H,0,-2.2305789379,-2.8041793312,0.5536318527 H,0,-1.0085820832,-3.9146042529,-0.1000393882 C,0,1.1877850271,-2.7582607126,1.1571352703 H,0,1.1712343831,-3.3421128593,2.0789693708 H,0,1.4895586187,-3.4091550473,0.3352416893 H,0,1.9344784364,-1.9695079145,1.2568334414 C,0,-1.0845716026,0.8256445335,-0.690162554 C,0,-0.7891323349,2.1382853593,-1.0623201956 C,0,-1.743017019,2.9335662691,-1.6886490698 C,0,-3.0072860127,2.4200327112,-1.9624043625 C,0,-3.3059196047,1.1077485022,-1.6076180918 C,0,-2.3509986286,0.3165337428,-0.9765256743 H,0,-2.5833409939,-0.7078455888,-0.7179413672 H,0,-4.2846632511,0.696503554,-1.8260569815 H,0,-3.7505138738,3.0346872832,-2.4563008827 H,0,-1.4958968745,3.9502919188,-1.9707432848 H,0,0.19821592,2.5422494227,-0.8653374556 H,0,0.9535622794,0.3488257857,-0.3250245106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5773 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4295 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.5124 calculate D2E/DX2 analytically ! ! R4 R(1,37) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5057 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.4244 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3954 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0818 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3925 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3912 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3915 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0849 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4236 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4361 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.5167 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.5286 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0909 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0897 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0906 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0913 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.091 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.0907 calculate D2E/DX2 analytically ! ! R29 R(26,27) 1.396 calculate D2E/DX2 analytically ! ! R30 R(26,31) 1.3946 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.3909 calculate D2E/DX2 analytically ! ! R32 R(27,36) 1.0848 calculate D2E/DX2 analytically ! ! R33 R(28,29) 1.3918 calculate D2E/DX2 analytically ! ! R34 R(28,35) 1.0837 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.3918 calculate D2E/DX2 analytically ! ! R36 R(29,34) 1.0836 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3915 calculate D2E/DX2 analytically ! ! R38 R(30,33) 1.0839 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 103.1457 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 117.4136 calculate D2E/DX2 analytically ! ! A3 A(2,1,37) 107.859 calculate D2E/DX2 analytically ! ! A4 A(17,1,26) 110.8444 calculate D2E/DX2 analytically ! ! A5 A(17,1,37) 109.1625 calculate D2E/DX2 analytically ! ! A6 A(26,1,37) 108.136 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0428 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 118.2229 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 102.8386 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.9697 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.522 calculate D2E/DX2 analytically ! ! A12 A(4,2,15) 110.9489 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 121.8474 calculate D2E/DX2 analytically ! ! A14 A(2,4,9) 119.2357 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.9169 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.4108 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.4729 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 120.1133 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.3345 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.678 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 119.9875 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.5948 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.2025 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.2011 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.9786 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.1873 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.8306 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.7571 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.6242 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.6177 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 107.1217 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 104.6526 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 108.6635 calculate D2E/DX2 analytically ! ! A34 A(15,16,22) 111.5539 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 109.2418 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 110.0948 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 112.3304 calculate D2E/DX2 analytically ! ! A38 A(1,17,16) 110.1469 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 110.1062 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 110.1185 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 109.9897 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 108.9586 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 108.5583 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.0755 calculate D2E/DX2 analytically ! ! A45 A(16,22,23) 110.1797 calculate D2E/DX2 analytically ! ! A46 A(16,22,24) 109.7555 calculate D2E/DX2 analytically ! ! A47 A(16,22,25) 111.3118 calculate D2E/DX2 analytically ! ! A48 A(23,22,24) 108.7457 calculate D2E/DX2 analytically ! ! A49 A(23,22,25) 108.6669 calculate D2E/DX2 analytically ! ! A50 A(24,22,25) 108.1162 calculate D2E/DX2 analytically ! ! A51 A(1,26,27) 119.3236 calculate D2E/DX2 analytically ! ! A52 A(1,26,31) 121.9461 calculate D2E/DX2 analytically ! ! A53 A(27,26,31) 118.7303 calculate D2E/DX2 analytically ! ! A54 A(26,27,28) 120.8327 calculate D2E/DX2 analytically ! ! A55 A(26,27,36) 119.627 calculate D2E/DX2 analytically ! ! A56 A(28,27,36) 119.5396 calculate D2E/DX2 analytically ! ! A57 A(27,28,29) 120.0377 calculate D2E/DX2 analytically ! ! A58 A(27,28,35) 119.8194 calculate D2E/DX2 analytically ! ! A59 A(29,28,35) 120.1405 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 119.5157 calculate D2E/DX2 analytically ! ! A61 A(28,29,34) 120.2266 calculate D2E/DX2 analytically ! ! A62 A(30,29,34) 120.2554 calculate D2E/DX2 analytically ! ! A63 A(29,30,31) 120.2977 calculate D2E/DX2 analytically ! ! A64 A(29,30,33) 120.008 calculate D2E/DX2 analytically ! ! A65 A(31,30,33) 119.6939 calculate D2E/DX2 analytically ! ! A66 A(26,31,30) 120.5794 calculate D2E/DX2 analytically ! ! A67 A(26,31,32) 119.4483 calculate D2E/DX2 analytically ! ! A68 A(30,31,32) 119.9654 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 96.8739 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,4) -141.07 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,15) -18.4885 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -140.9339 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,4) -18.8778 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,15) 103.7036 calculate D2E/DX2 analytically ! ! D7 D(37,1,2,3) -18.5553 calculate D2E/DX2 analytically ! ! D8 D(37,1,2,4) 103.5008 calculate D2E/DX2 analytically ! ! D9 D(37,1,2,15) -133.9178 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,16) -2.2134 calculate D2E/DX2 analytically ! ! D11 D(26,1,17,16) -128.7143 calculate D2E/DX2 analytically ! ! D12 D(37,1,17,16) 112.2782 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 93.2689 calculate D2E/DX2 analytically ! ! D14 D(2,1,26,31) -86.8246 calculate D2E/DX2 analytically ! ! D15 D(17,1,26,27) -148.5917 calculate D2E/DX2 analytically ! ! D16 D(17,1,26,31) 31.3147 calculate D2E/DX2 analytically ! ! D17 D(37,1,26,27) -28.9674 calculate D2E/DX2 analytically ! ! D18 D(37,1,26,31) 150.9391 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 85.1174 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) -94.8662 calculate D2E/DX2 analytically ! ! D21 D(3,2,4,5) -153.2977 calculate D2E/DX2 analytically ! ! D22 D(3,2,4,9) 26.7188 calculate D2E/DX2 analytically ! ! D23 D(15,2,4,5) -33.2752 calculate D2E/DX2 analytically ! ! D24 D(15,2,4,9) 146.7412 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) 32.9872 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,16) -80.5747 calculate D2E/DX2 analytically ! ! D27 D(4,2,15,16) 160.3319 calculate D2E/DX2 analytically ! ! D28 D(2,4,5,6) -179.6043 calculate D2E/DX2 analytically ! ! D29 D(2,4,5,14) 1.023 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) 0.3794 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,14) -178.9934 calculate D2E/DX2 analytically ! ! D32 D(2,4,9,8) 179.0432 calculate D2E/DX2 analytically ! ! D33 D(2,4,9,10) -1.3208 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,8) -0.9408 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) 178.6951 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.3397 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -179.6842 calculate D2E/DX2 analytically ! ! D38 D(14,5,6,7) 179.7085 calculate D2E/DX2 analytically ! ! D39 D(14,5,6,13) -0.3154 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -0.5054 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,12) 179.9449 calculate D2E/DX2 analytically ! ! D42 D(13,6,7,8) 179.5186 calculate D2E/DX2 analytically ! ! D43 D(13,6,7,12) -0.0311 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) -0.0516 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,11) -179.3674 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) 179.4981 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,11) 0.1823 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 0.7823 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) -178.8537 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,4) -179.8994 calculate D2E/DX2 analytically ! ! D51 D(11,8,9,10) 0.4646 calculate D2E/DX2 analytically ! ! D52 D(2,15,16,17) -35.1209 calculate D2E/DX2 analytically ! ! D53 D(2,15,16,18) -151.7269 calculate D2E/DX2 analytically ! ! D54 D(2,15,16,22) 83.8981 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,1) 22.3123 calculate D2E/DX2 analytically ! ! D56 D(18,16,17,1) 138.5184 calculate D2E/DX2 analytically ! ! D57 D(22,16,17,1) -97.6872 calculate D2E/DX2 analytically ! ! D58 D(15,16,18,19) -65.1987 calculate D2E/DX2 analytically ! ! D59 D(15,16,18,20) 54.97 calculate D2E/DX2 analytically ! ! D60 D(15,16,18,21) 175.2095 calculate D2E/DX2 analytically ! ! D61 D(17,16,18,19) -178.8204 calculate D2E/DX2 analytically ! ! D62 D(17,16,18,20) -58.6517 calculate D2E/DX2 analytically ! ! D63 D(17,16,18,21) 61.5879 calculate D2E/DX2 analytically ! ! D64 D(22,16,18,19) 58.7149 calculate D2E/DX2 analytically ! ! D65 D(22,16,18,20) 178.8836 calculate D2E/DX2 analytically ! ! D66 D(22,16,18,21) -60.8768 calculate D2E/DX2 analytically ! ! D67 D(15,16,22,23) 62.9903 calculate D2E/DX2 analytically ! ! D68 D(15,16,22,24) -177.2876 calculate D2E/DX2 analytically ! ! D69 D(15,16,22,25) -57.6342 calculate D2E/DX2 analytically ! ! D70 D(17,16,22,23) 178.7191 calculate D2E/DX2 analytically ! ! D71 D(17,16,22,24) -61.5588 calculate D2E/DX2 analytically ! ! D72 D(17,16,22,25) 58.0947 calculate D2E/DX2 analytically ! ! D73 D(18,16,22,23) -59.2999 calculate D2E/DX2 analytically ! ! D74 D(18,16,22,24) 60.4222 calculate D2E/DX2 analytically ! ! D75 D(18,16,22,25) -179.9244 calculate D2E/DX2 analytically ! ! D76 D(1,26,27,28) -179.1234 calculate D2E/DX2 analytically ! ! D77 D(1,26,27,36) 1.184 calculate D2E/DX2 analytically ! ! D78 D(31,26,27,28) 0.9672 calculate D2E/DX2 analytically ! ! D79 D(31,26,27,36) -178.7254 calculate D2E/DX2 analytically ! ! D80 D(1,26,31,30) 179.3775 calculate D2E/DX2 analytically ! ! D81 D(1,26,31,32) -1.5867 calculate D2E/DX2 analytically ! ! D82 D(27,26,31,30) -0.7155 calculate D2E/DX2 analytically ! ! D83 D(27,26,31,32) 178.3202 calculate D2E/DX2 analytically ! ! D84 D(26,27,28,29) -0.5474 calculate D2E/DX2 analytically ! ! D85 D(26,27,28,35) -179.9835 calculate D2E/DX2 analytically ! ! D86 D(36,27,28,29) 179.1454 calculate D2E/DX2 analytically ! ! D87 D(36,27,28,35) -0.2907 calculate D2E/DX2 analytically ! ! D88 D(27,28,29,30) -0.1375 calculate D2E/DX2 analytically ! ! D89 D(27,28,29,34) -179.5817 calculate D2E/DX2 analytically ! ! D90 D(35,28,29,30) 179.2968 calculate D2E/DX2 analytically ! ! D91 D(35,28,29,34) -0.1475 calculate D2E/DX2 analytically ! ! D92 D(28,29,30,31) 0.3858 calculate D2E/DX2 analytically ! ! D93 D(28,29,30,33) -179.3822 calculate D2E/DX2 analytically ! ! D94 D(34,29,30,31) 179.8299 calculate D2E/DX2 analytically ! ! D95 D(34,29,30,33) 0.0619 calculate D2E/DX2 analytically ! ! D96 D(29,30,31,26) 0.0464 calculate D2E/DX2 analytically ! ! D97 D(29,30,31,32) -178.9844 calculate D2E/DX2 analytically ! ! D98 D(33,30,31,26) 179.8152 calculate D2E/DX2 analytically ! ! D99 D(33,30,31,32) 0.7844 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 -0.028117 -0.002228 0.006914 2 6 0 -0.032443 -0.006335 1.584165 3 1 0 1.013767 0.012820 1.908129 4 6 0 -0.759874 1.102568 2.297110 5 6 0 -2.130235 1.039185 2.552489 6 6 0 -2.773576 2.084532 3.206236 7 6 0 -2.058018 3.209792 3.607118 8 6 0 -0.690852 3.278897 3.359261 9 6 0 -0.046899 2.226771 2.715289 10 1 0 1.022763 2.278618 2.541623 11 1 0 -0.122759 4.145523 3.676200 12 1 0 -2.561609 4.023422 4.115545 13 1 0 -3.837355 2.020598 3.403061 14 1 0 -2.688735 0.164569 2.246808 15 8 0 -0.604132 -1.273248 1.895819 16 6 0 -0.198253 -2.178702 0.875074 17 8 0 -0.167408 -1.386300 -0.322174 18 6 0 -1.255824 -3.256709 0.733895 19 1 0 -1.305715 -3.854702 1.644920 20 1 0 -2.230579 -2.804179 0.553632 21 1 0 -1.008582 -3.914604 -0.100039 22 6 0 1.187785 -2.758261 1.157135 23 1 0 1.171234 -3.342113 2.078969 24 1 0 1.489559 -3.409155 0.335242 25 1 0 1.934478 -1.969508 1.256833 26 6 0 -1.084572 0.825645 -0.690163 27 6 0 -0.789132 2.138285 -1.062320 28 6 0 -1.743017 2.933566 -1.688649 29 6 0 -3.007286 2.420033 -1.962404 30 6 0 -3.305920 1.107749 -1.607618 31 6 0 -2.350999 0.316534 -0.976526 32 1 0 -2.583341 -0.707846 -0.717941 33 1 0 -4.284663 0.696504 -1.826057 34 1 0 -3.750514 3.034687 -2.456301 35 1 0 -1.495897 3.950292 -1.970743 36 1 0 0.198216 2.542249 -0.865337 37 1 0 0.953562 0.348826 -0.325025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577263 0.000000 3 H 2.168034 1.095389 0.000000 4 C 2.645948 1.505693 2.117702 0.000000 5 C 3.461704 2.536039 3.369477 1.395394 0.000000 6 C 4.704017 3.810071 4.507887 2.417800 1.390691 7 C 5.234410 4.305667 4.747954 2.800303 2.414331 8 C 4.737429 3.791730 3.959643 2.422672 2.781909 9 C 3.507718 2.503280 2.584202 1.395364 2.403571 10 H 3.568102 2.692804 2.352708 2.149575 3.387876 11 H 5.538633 4.650020 4.636486 3.401085 3.865491 12 H 6.285323 5.389202 5.808694 3.883856 3.396306 13 H 5.489620 4.679122 5.458881 3.396585 2.144971 14 H 3.481930 2.743025 3.721056 2.145432 1.081812 15 O 2.348457 1.424438 2.066814 2.414496 2.847376 16 C 2.349402 2.291175 2.709052 3.619992 4.111092 17 O 1.429461 2.357255 2.885648 3.661438 4.242565 18 C 3.553508 3.575550 4.149662 4.657564 4.746218 19 H 4.376858 4.053992 4.517411 5.029695 5.045161 20 H 3.605645 3.704286 4.505100 4.523866 4.333238 21 H 4.034779 4.366230 4.852556 5.565986 5.730100 22 C 3.224461 3.040462 2.876310 4.472015 5.232291 23 H 4.109342 3.580655 3.362968 4.850975 5.506332 24 H 3.744101 3.931347 3.796085 5.409669 6.148725 25 H 3.047010 2.798210 2.280684 4.216558 5.220427 26 C 1.512410 2.640404 3.437271 3.017600 3.413766 27 C 2.510817 3.489392 4.073282 3.515585 4.009167 28 C 3.799303 4.720211 5.391422 4.495042 4.661102 29 C 4.315206 5.226385 6.078205 4.992999 4.802106 30 C 3.818737 4.705774 5.676182 4.661467 4.323589 31 C 2.542546 3.469450 4.442424 3.723737 3.609003 32 H 2.748178 3.506978 4.511629 3.961460 3.735390 33 H 4.686811 5.495905 6.518047 5.439626 4.891897 34 H 5.398751 6.276721 7.132903 5.939017 5.629858 35 H 4.657029 5.516699 6.070235 5.183226 5.416323 36 H 2.699335 3.542393 3.841257 3.604399 4.400275 37 H 1.094128 2.177924 2.259093 3.221736 4.273931 6 7 8 9 10 6 C 0.000000 7 C 1.392459 0.000000 8 C 2.405757 1.391170 0.000000 9 C 2.774172 2.409625 1.391526 0.000000 10 H 3.858959 3.390218 2.146058 1.084907 0.000000 11 H 3.390484 2.150719 1.083614 2.147257 2.466743 12 H 2.151992 1.083556 2.150817 3.392998 4.285941 13 H 1.083722 2.149851 3.389058 3.857861 4.942609 14 H 2.148012 3.394353 3.863694 3.383999 4.281510 15 O 4.206942 5.013978 4.782385 3.637606 3.959747 16 C 5.499251 6.321287 6.016580 4.776766 4.912837 17 O 5.593609 6.335441 5.965821 4.721757 4.800986 18 C 6.078231 7.121416 7.065826 5.954493 6.252974 19 H 6.314018 7.370432 7.362423 6.301955 6.621442 20 H 5.588439 6.746956 6.873583 5.895056 6.353831 21 H 7.073634 8.099467 7.988378 6.824031 7.032833 22 C 6.583603 7.221864 6.695216 5.366827 5.226297 23 H 6.802994 7.462625 6.996019 5.735959 5.641693 24 H 7.523132 8.191517 7.656953 6.307852 6.118560 25 H 6.511619 6.949030 6.233644 4.864330 4.530837 26 C 4.429385 5.009829 4.750926 3.825836 4.122673 27 C 4.707598 4.955992 4.567388 3.850854 4.036219 28 C 5.073738 5.312314 5.167949 4.771902 5.096440 29 C 5.184788 5.704771 5.867166 5.539139 6.045458 30 C 4.940717 5.759281 6.018501 5.528197 6.109389 31 C 4.560689 5.428312 5.507334 4.752618 5.254466 32 H 4.820034 5.859180 6.008262 5.180018 5.705060 33 H 5.434517 6.387015 6.817020 6.397202 7.053261 34 H 5.824219 6.297639 6.575860 6.412085 6.952342 35 H 5.649304 5.654809 5.432109 5.198944 5.431353 36 H 5.061498 5.053619 4.379535 3.602845 3.515219 37 H 5.419782 5.719833 4.986319 3.710944 3.456379 11 12 13 14 15 11 H 0.000000 12 H 2.481113 0.000000 13 H 4.288139 2.479207 0.000000 14 H 4.947261 4.289415 2.470039 0.000000 15 O 5.724033 6.067422 4.855402 2.556576 0.000000 16 C 6.917213 7.385963 6.104744 3.684437 1.423554 17 O 6.825691 7.395312 6.241221 3.919433 2.263405 18 C 8.045747 8.132708 6.452807 4.005906 2.389328 19 H 8.338411 8.351413 6.634713 4.292966 2.686834 20 H 7.905170 7.707979 5.829189 3.448220 2.605868 21 H 8.944849 9.121146 7.449852 4.997025 3.335235 22 C 7.464948 8.294659 7.289287 4.975714 2.441697 23 H 7.764680 8.504873 7.456396 5.217696 2.732338 24 H 8.416338 9.270699 8.201813 5.820973 3.373580 25 H 6.890513 8.018868 7.337663 5.187334 2.708805 26 C 5.568824 5.958376 5.075451 3.411181 3.365037 27 C 5.189088 5.788411 5.407877 4.295855 4.519222 28 C 5.733732 5.962092 5.580795 4.904034 5.642938 29 C 6.564425 6.301662 5.443967 4.786027 5.856736 30 C 6.875996 6.466045 5.120803 4.015857 5.024228 31 C 6.424490 6.301949 4.928881 3.244540 3.718778 32 H 6.994150 6.763723 5.098982 3.092241 3.326964 33 H 7.713107 7.024239 5.412669 4.406605 5.592727 34 H 7.211250 6.751314 5.947103 5.611077 6.884691 35 H 5.814773 6.179319 6.171217 5.791571 6.559795 36 H 4.826911 5.883850 5.897218 4.865521 4.777632 37 H 5.619891 6.751129 6.296533 4.462578 3.160645 16 17 18 19 20 16 C 0.000000 17 O 1.436056 0.000000 18 C 1.516736 2.407979 0.000000 19 H 2.151304 3.355326 1.090895 0.000000 20 H 2.150557 2.652187 1.089690 1.774791 0.000000 21 H 2.149613 2.673806 1.090597 1.771090 1.775839 22 C 1.528577 2.430469 2.529587 2.767248 3.471532 23 H 2.162957 3.373819 2.776172 2.566403 3.766744 24 H 2.157346 2.696233 2.778361 3.118866 3.775330 25 H 2.176705 2.692828 3.479710 3.768743 4.305679 26 C 3.501661 2.422665 4.326994 5.235185 4.004495 27 C 4.768545 3.654731 5.705274 6.596356 5.396020 28 C 5.924041 4.796983 6.665252 7.575256 6.179585 29 C 6.090182 5.024284 6.524036 7.435081 5.850308 30 C 5.159662 4.209858 5.360416 6.261449 4.596797 31 C 3.780071 2.845328 4.110111 5.036249 3.477748 32 H 3.223315 2.540407 3.219757 4.137409 2.477086 33 H 5.679935 4.852992 5.599563 6.452541 4.704993 34 H 7.134147 6.077687 7.482145 8.382168 6.742571 35 H 6.880925 5.741244 7.701530 8.603902 7.248111 36 H 5.047138 3.982739 6.188675 7.034500 6.041260 37 H 3.025775 2.065731 4.359195 5.162816 4.566425 21 22 23 24 25 21 H 0.000000 22 C 2.782382 0.000000 23 H 3.134872 1.091300 0.000000 24 H 2.585663 1.090981 1.773813 0.000000 25 H 3.779697 1.090698 1.772708 1.766315 0.000000 26 C 4.777445 4.628228 5.488803 5.060744 4.551740 27 C 6.132831 5.728032 6.614038 6.157898 5.447063 28 C 7.068275 7.006068 7.878576 7.401067 6.799998 29 C 6.898612 7.358320 8.185051 7.712342 7.352047 30 C 5.724909 6.540892 7.310068 6.868314 6.718360 31 C 4.524692 5.150714 5.926877 5.509208 5.345951 32 H 3.625599 4.684176 5.372049 4.999478 5.089422 33 H 5.913895 7.126186 7.831122 7.407380 7.435695 34 H 7.833442 8.426266 9.244234 8.762087 8.434955 35 H 8.098988 7.873402 8.757450 8.269944 7.564969 36 H 6.613093 5.758911 6.651423 6.207107 5.279600 37 H 4.698666 3.450456 4.410170 3.853007 2.973069 26 27 28 29 30 26 C 0.000000 27 C 1.395998 0.000000 28 C 2.423605 1.390919 0.000000 29 C 2.803124 2.410340 1.391774 0.000000 30 C 2.419854 2.773729 2.404754 1.391814 0.000000 31 C 1.394645 2.401159 2.779500 2.413996 1.391464 32 H 2.144452 3.382047 3.861127 3.392940 2.147097 33 H 3.398164 3.857559 3.388701 2.149613 1.083871 34 H 3.886690 3.393597 2.151641 1.083569 2.151980 35 H 3.401837 2.146652 1.083687 2.150828 3.389409 36 H 2.150108 1.084825 2.144611 3.390241 3.858463 37 H 2.124776 2.604372 3.976417 4.760171 4.512671 31 32 33 34 35 31 C 0.000000 32 H 1.081759 0.000000 33 H 2.145959 2.468727 0.000000 34 H 3.396577 4.288442 2.479844 0.000000 35 H 3.863142 4.944724 4.287807 2.481410 0.000000 36 H 3.385952 4.280409 4.942263 4.285572 2.464655 37 H 3.368326 3.712226 5.460127 5.821041 4.656050 36 37 36 H 0.000000 37 H 2.381931 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.919825 0.495211 -1.004225 2 6 0 -0.778367 -1.019285 -0.587032 3 1 0 -1.088968 -1.620013 -1.448734 4 6 0 0.572617 -1.511593 -0.140284 5 6 0 1.005618 -1.377655 1.179449 6 6 0 2.262990 -1.835849 1.557732 7 6 0 3.106972 -2.427351 0.621377 8 6 0 2.681101 -2.567676 -0.695550 9 6 0 1.418072 -2.118995 -1.069429 10 1 0 1.084643 -2.248234 -2.093707 11 1 0 3.326028 -3.035803 -1.429817 12 1 0 4.086569 -2.782797 0.918264 13 1 0 2.585213 -1.730402 2.587055 14 1 0 0.350963 -0.922940 1.910870 15 8 0 -1.739086 -1.151241 0.456343 16 6 0 -2.817829 -0.275759 0.145939 17 8 0 -2.196517 0.860328 -0.474975 18 6 0 -3.476891 0.160378 1.440508 19 1 0 -3.935977 -0.696840 1.934946 20 1 0 -2.736534 0.599725 2.108543 21 1 0 -4.252796 0.898345 1.233683 22 6 0 -3.808456 -0.925695 -0.819872 23 1 0 -4.264742 -1.802624 -0.357559 24 1 0 -4.595379 -0.214428 -1.075003 25 1 0 -3.317287 -1.233852 -1.743676 26 6 0 0.152381 1.450991 -0.530681 27 6 0 1.244889 1.717126 -1.357971 28 6 0 2.257964 2.576803 -0.946522 29 6 0 2.185437 3.193269 0.299168 30 6 0 1.092771 2.944708 1.124664 31 6 0 0.083579 2.080136 0.712089 32 1 0 -0.771304 1.903542 1.350988 33 1 0 1.023229 3.428308 2.092173 34 1 0 2.969575 3.868789 0.619984 35 1 0 3.098488 2.771962 -1.602120 36 1 0 1.302721 1.251821 -2.336231 37 1 0 -0.957762 0.540157 -2.096770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4650939 0.3601467 0.2509959 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.9197957965 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.13D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.74D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-13362/632541/Gau-24072.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. Inv3: Mode=1 IEnd= 20514675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1233. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1470 460. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2589 987. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -809.333131523 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 620 NBasis= 621 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 620 NOA= 68 NOB= 68 NVA= 552 NVB= 552 **** Warning!!: The largest alpha MO coefficient is 0.16793982D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 2.25D+02 4.98D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 5.24D+01 8.80D-01. 111 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 5.67D-01 7.32D-02. 111 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 2.23D-03 3.26D-03. 111 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 5.81D-06 1.60D-04. 100 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 9.47D-09 5.13D-06. 34 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 1.32D-11 1.95D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 1.53D-14 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 692 with 114 vectors. Isotropic polarizability for W= 0.000000 247.23 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14149 -19.13556 -10.28263 -10.23925 -10.23768 Alpha occ. eigenvalues -- -10.18746 -10.18377 -10.17878 -10.17780 -10.17710 Alpha occ. eigenvalues -- -10.17662 -10.17648 -10.17605 -10.17588 -10.17537 Alpha occ. eigenvalues -- -10.17499 -10.17372 -10.16392 -10.16334 -1.09889 Alpha occ. eigenvalues -- -1.00591 -0.87093 -0.86260 -0.81740 -0.76542 Alpha occ. eigenvalues -- -0.76285 -0.75327 -0.75122 -0.71148 -0.69794 Alpha occ. eigenvalues -- -0.65520 -0.61861 -0.61136 -0.60157 -0.58450 Alpha occ. eigenvalues -- -0.58236 -0.53410 -0.52319 -0.50727 -0.49325 Alpha occ. eigenvalues -- -0.48287 -0.47045 -0.45966 -0.45436 -0.44486 Alpha occ. eigenvalues -- -0.44135 -0.42808 -0.42666 -0.42286 -0.41920 Alpha occ. eigenvalues -- -0.40054 -0.39708 -0.39476 -0.38215 -0.37498 Alpha occ. eigenvalues -- -0.37197 -0.36149 -0.35623 -0.35135 -0.34875 Alpha occ. eigenvalues -- -0.34389 -0.34134 -0.28601 -0.27735 -0.26456 Alpha occ. eigenvalues -- -0.25780 -0.25484 -0.25003 Alpha virt. eigenvalues -- -0.02638 -0.02343 -0.01977 -0.01136 -0.00223 Alpha virt. eigenvalues -- 0.00990 0.01167 0.01596 0.03003 0.03132 Alpha virt. eigenvalues -- 0.03330 0.03637 0.04510 0.05051 0.05176 Alpha virt. eigenvalues -- 0.05449 0.05673 0.05973 0.06263 0.06767 Alpha virt. eigenvalues -- 0.07578 0.07886 0.08246 0.08473 0.08703 Alpha virt. eigenvalues -- 0.09756 0.10077 0.10658 0.11334 0.11513 Alpha virt. eigenvalues -- 0.11614 0.11756 0.12065 0.12092 0.12383 Alpha virt. eigenvalues -- 0.12614 0.13014 0.13327 0.13970 0.14595 Alpha virt. eigenvalues -- 0.15104 0.15364 0.15607 0.16202 0.16463 Alpha virt. eigenvalues -- 0.16598 0.16946 0.17260 0.17374 0.17748 Alpha virt. eigenvalues -- 0.17803 0.18369 0.18939 0.19138 0.19312 Alpha virt. eigenvalues -- 0.19654 0.19966 0.20135 0.20364 0.20669 Alpha virt. eigenvalues -- 0.20871 0.21038 0.21270 0.21729 0.21881 Alpha virt. eigenvalues -- 0.22079 0.22529 0.22748 0.23176 0.23357 Alpha virt. eigenvalues -- 0.23681 0.23728 0.24181 0.24500 0.24779 Alpha virt. eigenvalues -- 0.24942 0.25309 0.25824 0.26202 0.26383 Alpha virt. eigenvalues -- 0.26722 0.26897 0.27102 0.27699 0.28094 Alpha virt. eigenvalues -- 0.28485 0.28913 0.29138 0.29333 0.29507 Alpha virt. eigenvalues -- 0.29785 0.30347 0.30699 0.31088 0.31571 Alpha virt. eigenvalues -- 0.32184 0.32264 0.32991 0.33753 0.33986 Alpha virt. eigenvalues -- 0.34892 0.35561 0.36037 0.36216 0.36812 Alpha virt. eigenvalues -- 0.37389 0.37778 0.38337 0.38693 0.39071 Alpha virt. eigenvalues -- 0.41433 0.42417 0.43081 0.43666 0.44299 Alpha virt. eigenvalues -- 0.46175 0.46692 0.47163 0.48354 0.48681 Alpha virt. eigenvalues -- 0.49713 0.49987 0.50365 0.50882 0.51495 Alpha virt. eigenvalues -- 0.51969 0.52377 0.52633 0.53104 0.53269 Alpha virt. eigenvalues -- 0.53579 0.54078 0.54442 0.54818 0.55576 Alpha virt. eigenvalues -- 0.56565 0.57166 0.57498 0.57853 0.58085 Alpha virt. eigenvalues -- 0.58276 0.59646 0.60290 0.60520 0.60837 Alpha virt. eigenvalues -- 0.61745 0.62331 0.62531 0.63282 0.63701 Alpha virt. eigenvalues -- 0.64019 0.64194 0.64436 0.64853 0.65085 Alpha virt. eigenvalues -- 0.65382 0.65717 0.66424 0.66872 0.67295 Alpha virt. eigenvalues -- 0.67605 0.68017 0.68724 0.69301 0.70041 Alpha virt. eigenvalues -- 0.70498 0.70763 0.70862 0.71427 0.72422 Alpha virt. eigenvalues -- 0.72943 0.73636 0.74148 0.74338 0.75316 Alpha virt. eigenvalues -- 0.75639 0.76456 0.77084 0.77431 0.77854 Alpha virt. eigenvalues -- 0.78199 0.78823 0.79645 0.80023 0.80440 Alpha virt. eigenvalues -- 0.80824 0.81040 0.81677 0.82194 0.82306 Alpha virt. eigenvalues -- 0.82969 0.83200 0.83775 0.83895 0.84773 Alpha virt. eigenvalues -- 0.84960 0.85800 0.86272 0.87372 0.87690 Alpha virt. eigenvalues -- 0.89115 0.89254 0.90429 0.91100 0.91733 Alpha virt. eigenvalues -- 0.92576 0.93992 0.96767 0.97485 0.98363 Alpha virt. eigenvalues -- 0.98609 0.99179 1.00674 1.02557 1.02926 Alpha virt. eigenvalues -- 1.03697 1.04786 1.05274 1.07125 1.07409 Alpha virt. eigenvalues -- 1.08652 1.09872 1.10877 1.12180 1.13398 Alpha virt. eigenvalues -- 1.13758 1.14850 1.15297 1.16794 1.17282 Alpha virt. eigenvalues -- 1.17729 1.18625 1.19678 1.20498 1.20879 Alpha virt. eigenvalues -- 1.22607 1.23226 1.23675 1.25283 1.25937 Alpha virt. eigenvalues -- 1.26348 1.26808 1.26871 1.27886 1.28886 Alpha virt. eigenvalues -- 1.30200 1.30778 1.31597 1.32250 1.32998 Alpha virt. eigenvalues -- 1.33277 1.33448 1.34555 1.34948 1.35061 Alpha virt. eigenvalues -- 1.35982 1.36426 1.37299 1.37626 1.38147 Alpha virt. eigenvalues -- 1.39872 1.40434 1.40902 1.41571 1.42736 Alpha virt. eigenvalues -- 1.43787 1.45266 1.45841 1.47407 1.48034 Alpha virt. eigenvalues -- 1.49248 1.49330 1.50462 1.51260 1.52147 Alpha virt. eigenvalues -- 1.52347 1.53449 1.54106 1.54596 1.56355 Alpha virt. eigenvalues -- 1.57195 1.57553 1.58243 1.59397 1.60750 Alpha virt. eigenvalues -- 1.61337 1.63419 1.63999 1.64203 1.66415 Alpha virt. eigenvalues -- 1.67195 1.68047 1.69044 1.70252 1.72405 Alpha virt. eigenvalues -- 1.74040 1.76048 1.77750 1.78750 1.79722 Alpha virt. eigenvalues -- 1.80287 1.81262 1.84101 1.84300 1.86799 Alpha virt. eigenvalues -- 1.87594 1.90344 1.91865 1.93467 1.94674 Alpha virt. eigenvalues -- 1.95425 1.95643 1.97407 1.97945 2.00281 Alpha virt. eigenvalues -- 2.01680 2.04103 2.05076 2.07911 2.11024 Alpha virt. eigenvalues -- 2.12302 2.13287 2.16724 2.18468 2.19967 Alpha virt. eigenvalues -- 2.22898 2.24290 2.25093 2.26241 2.27146 Alpha virt. eigenvalues -- 2.29041 2.30789 2.32859 2.34405 2.34460 Alpha virt. eigenvalues -- 2.35076 2.35657 2.36437 2.37278 2.37926 Alpha virt. eigenvalues -- 2.39073 2.41558 2.42751 2.43196 2.43975 Alpha virt. eigenvalues -- 2.45504 2.47498 2.50015 2.51965 2.53196 Alpha virt. eigenvalues -- 2.56156 2.57295 2.60749 2.63511 2.66320 Alpha virt. eigenvalues -- 2.66947 2.67210 2.67648 2.69246 2.70716 Alpha virt. eigenvalues -- 2.71268 2.72139 2.74184 2.75606 2.76560 Alpha virt. eigenvalues -- 2.76995 2.77856 2.78431 2.78767 2.78821 Alpha virt. eigenvalues -- 2.80071 2.80173 2.83970 2.84701 2.84989 Alpha virt. eigenvalues -- 2.85536 2.85932 2.87195 2.87996 2.89771 Alpha virt. eigenvalues -- 2.91298 2.93777 2.94093 2.96247 2.97318 Alpha virt. eigenvalues -- 2.98372 3.00140 3.00502 3.04103 3.04852 Alpha virt. eigenvalues -- 3.06294 3.11382 3.11858 3.12274 3.12835 Alpha virt. eigenvalues -- 3.13982 3.14539 3.15591 3.17318 3.18456 Alpha virt. eigenvalues -- 3.19975 3.20550 3.22396 3.23284 3.25311 Alpha virt. eigenvalues -- 3.25563 3.26642 3.27867 3.28581 3.29219 Alpha virt. eigenvalues -- 3.29716 3.30158 3.30439 3.31207 3.31786 Alpha virt. eigenvalues -- 3.33286 3.33837 3.34132 3.35263 3.35913 Alpha virt. eigenvalues -- 3.37477 3.39043 3.39416 3.41063 3.41933 Alpha virt. eigenvalues -- 3.43697 3.45499 3.45905 3.47437 3.48993 Alpha virt. eigenvalues -- 3.49461 3.50039 3.51048 3.51638 3.52946 Alpha virt. eigenvalues -- 3.54370 3.55193 3.55916 3.56940 3.57218 Alpha virt. eigenvalues -- 3.57951 3.58311 3.59256 3.60001 3.60080 Alpha virt. eigenvalues -- 3.61642 3.62128 3.62553 3.63163 3.64477 Alpha virt. eigenvalues -- 3.65239 3.65817 3.66464 3.66720 3.67781 Alpha virt. eigenvalues -- 3.69018 3.69684 3.70846 3.71572 3.72958 Alpha virt. eigenvalues -- 3.74303 3.74850 3.76443 3.76551 3.76967 Alpha virt. eigenvalues -- 3.78177 3.79189 3.79681 3.80595 3.82769 Alpha virt. eigenvalues -- 3.83454 3.84977 3.86511 3.88469 3.88729 Alpha virt. eigenvalues -- 3.91130 3.91253 3.93661 3.93885 3.94774 Alpha virt. eigenvalues -- 3.95519 3.95744 3.96714 3.96873 3.97725 Alpha virt. eigenvalues -- 3.99882 4.02401 4.05307 4.06514 4.07248 Alpha virt. eigenvalues -- 4.11437 4.12967 4.15222 4.19144 4.20888 Alpha virt. eigenvalues -- 4.21924 4.24945 4.26537 4.27465 4.28897 Alpha virt. eigenvalues -- 4.32037 4.33548 4.39353 4.42245 4.53134 Alpha virt. eigenvalues -- 4.54327 4.54559 4.56728 4.60429 4.65304 Alpha virt. eigenvalues -- 4.70667 4.83740 4.84500 4.88469 4.93692 Alpha virt. eigenvalues -- 5.25766 5.27566 5.30675 5.30995 5.47512 Alpha virt. eigenvalues -- 5.62866 5.67594 5.88615 7.03574 7.10886 Alpha virt. eigenvalues -- 7.13725 7.17507 7.18122 7.21609 7.31330 Alpha virt. eigenvalues -- 7.35017 7.56776 7.59315 23.68917 23.74074 Alpha virt. eigenvalues -- 23.83099 23.93646 24.00017 24.01309 24.01596 Alpha virt. eigenvalues -- 24.04163 24.05105 24.07500 24.08018 24.11239 Alpha virt. eigenvalues -- 24.12309 24.13587 24.14993 24.21658 24.22118 Alpha virt. eigenvalues -- 50.09323 50.12335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.692998 -1.149796 0.104824 -3.063231 0.353923 -0.126911 2 C -1.149796 10.001036 0.535632 -1.471352 -0.739704 0.099502 3 H 0.104824 0.535632 0.623939 -0.308081 0.016301 0.000591 4 C -3.063231 -1.471352 -0.308081 13.752052 -2.177660 -0.523933 5 C 0.353923 -0.739704 0.016301 -2.177660 11.617334 -0.861994 6 C -0.126911 0.099502 0.000591 -0.523933 -0.861994 7.975490 7 C 0.097349 -0.123014 0.005002 -1.230222 0.589433 0.030903 8 C -0.481832 -0.153122 -0.011520 0.811790 -1.366260 0.690591 9 C 1.194531 0.162462 0.055302 -1.670163 -1.696952 -1.654717 10 H 0.024525 -0.003727 0.008361 -0.130336 -0.006870 0.000768 11 H 0.001030 0.003316 -0.000040 0.007549 -0.013909 0.024071 12 H -0.000309 -0.001883 -0.000001 -0.004081 0.025766 -0.074441 13 H 0.001332 0.002656 0.000029 0.039763 -0.079724 0.442314 14 H 0.002306 -0.020462 -0.000255 -0.057449 0.480540 -0.110780 15 O 0.205171 -0.057566 -0.045247 -0.115635 0.075878 0.065793 16 C -1.155198 -1.124796 -0.089514 0.706198 0.131297 -0.047260 17 O -0.041452 0.026325 -0.006399 0.106697 -0.002862 -0.005738 18 C -0.311768 0.014446 -0.015885 0.509936 -0.260524 -0.041013 19 H 0.021916 -0.004683 0.000031 -0.009101 0.003087 0.000227 20 H -0.021808 -0.004106 -0.000018 -0.003816 0.007726 0.004244 21 H -0.001473 0.006015 0.000071 -0.004220 0.001393 0.000338 22 C 0.440148 0.203797 0.030561 -0.581320 0.180139 0.012485 23 H 0.007732 -0.014975 0.000774 -0.009947 0.005349 0.001015 24 H -0.017763 0.011056 -0.000249 0.003302 0.000313 0.000018 25 H 0.019551 -0.007583 0.003475 0.008690 -0.001339 -0.000460 26 C -2.276928 -1.516770 -0.025838 0.909559 0.500260 0.412479 27 C 0.059167 1.953999 0.078737 -2.438903 0.255352 -0.134079 28 C 0.032102 -0.150544 0.003123 -0.026942 0.043480 0.045373 29 C -0.158880 0.150898 0.000504 -0.083624 -0.050278 -0.008419 30 C 0.272887 -0.285963 -0.002437 0.108901 0.276283 0.085471 31 C -1.161482 -0.290303 -0.046936 2.059690 -0.946507 -0.064487 32 H 0.002531 0.021739 -0.000115 0.003008 -0.014143 -0.001282 33 H 0.002382 0.001205 -0.000001 -0.001536 0.000107 0.001165 34 H -0.001248 -0.000317 0.000000 0.000389 0.000206 -0.000665 35 H 0.005648 0.000466 -0.000002 -0.000179 -0.000213 0.000045 36 H 0.002518 0.027600 -0.000639 -0.011294 0.000990 -0.000543 37 H 0.593302 0.056613 -0.013979 -0.070312 0.002135 0.000654 7 8 9 10 11 12 1 C 0.097349 -0.481832 1.194531 0.024525 0.001030 -0.000309 2 C -0.123014 -0.153122 0.162462 -0.003727 0.003316 -0.001883 3 H 0.005002 -0.011520 0.055302 0.008361 -0.000040 -0.000001 4 C -1.230222 0.811790 -1.670163 -0.130336 0.007549 -0.004081 5 C 0.589433 -1.366260 -1.696952 -0.006870 -0.013909 0.025766 6 C 0.030903 0.690591 -1.654717 0.000768 0.024071 -0.074441 7 C 5.749380 -0.026344 0.703753 0.024363 -0.072394 0.450440 8 C -0.026344 7.276679 -0.961554 -0.068068 0.426087 -0.075465 9 C 0.703753 -0.961554 10.967824 0.500642 -0.033327 0.020159 10 H 0.024363 -0.068068 0.500642 0.566531 -0.005751 -0.000404 11 H -0.072394 0.426087 -0.033327 -0.005751 0.571828 -0.005281 12 H 0.450440 -0.075465 0.020159 -0.000404 -0.005281 0.572764 13 H -0.084625 0.021920 -0.002224 0.000100 -0.000397 -0.005306 14 H 0.026195 -0.008359 0.021130 -0.000417 0.000098 -0.000381 15 O 0.014290 -0.026873 0.035123 -0.000291 0.000017 0.000006 16 C 0.016520 -0.096886 -0.212743 0.000681 0.000033 -0.000014 17 O -0.001805 0.006514 -0.009340 -0.000359 -0.000003 0.000001 18 C -0.009003 0.018297 0.074828 0.000055 0.000014 -0.000010 19 H 0.000086 -0.000221 -0.000984 0.000000 -0.000000 0.000000 20 H 0.000002 0.000135 -0.002419 0.000000 -0.000000 0.000000 21 H -0.000020 0.000027 -0.000393 0.000000 -0.000000 0.000000 22 C 0.009823 -0.026249 -0.009731 0.000002 -0.000014 0.000004 23 H -0.000058 0.000056 -0.003680 0.000004 0.000000 0.000000 24 H -0.000007 0.000088 0.000424 -0.000001 -0.000000 -0.000000 25 H 0.000237 -0.001471 0.004438 0.000031 0.000000 -0.000000 26 C -0.075481 0.222716 -1.305349 -0.006983 -0.000053 0.000007 27 C 0.167358 -0.246784 0.550438 0.001656 -0.001023 0.000121 28 C -0.015383 0.029674 -0.114586 -0.001471 0.000647 0.000008 29 C 0.009240 0.007166 0.064788 -0.000046 -0.000065 0.000132 30 C -0.001160 -0.021859 -0.215646 0.000016 0.000014 -0.000067 31 C -0.143160 0.211021 0.084833 -0.001343 -0.000147 -0.000079 32 H 0.000115 -0.000251 0.006236 -0.000003 0.000000 0.000000 33 H -0.000054 0.000035 -0.000540 -0.000000 -0.000000 0.000000 34 H 0.000094 -0.000000 0.000140 0.000000 0.000000 -0.000000 35 H -0.000015 0.000138 0.000400 -0.000001 0.000000 0.000000 36 H -0.000209 -0.007383 0.000694 -0.000090 0.000014 0.000000 37 H -0.000151 -0.003675 0.017785 -0.000468 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.001332 0.002306 0.205171 -1.155198 -0.041452 -0.311768 2 C 0.002656 -0.020462 -0.057566 -1.124796 0.026325 0.014446 3 H 0.000029 -0.000255 -0.045247 -0.089514 -0.006399 -0.015885 4 C 0.039763 -0.057449 -0.115635 0.706198 0.106697 0.509936 5 C -0.079724 0.480540 0.075878 0.131297 -0.002862 -0.260524 6 C 0.442314 -0.110780 0.065793 -0.047260 -0.005738 -0.041013 7 C -0.084625 0.026195 0.014290 0.016520 -0.001805 -0.009003 8 C 0.021920 -0.008359 -0.026873 -0.096886 0.006514 0.018297 9 C -0.002224 0.021130 0.035123 -0.212743 -0.009340 0.074828 10 H 0.000100 -0.000417 -0.000291 0.000681 -0.000359 0.000055 11 H -0.000397 0.000098 0.000017 0.000033 -0.000003 0.000014 12 H -0.005306 -0.000381 0.000006 -0.000014 0.000001 -0.000010 13 H 0.572236 -0.005124 -0.000001 -0.000025 -0.000013 0.000005 14 H -0.005124 0.546680 -0.005193 -0.001953 -0.002222 0.002225 15 O -0.000001 -0.005193 8.167155 0.262608 -0.042209 -0.279529 16 C -0.000025 -0.001953 0.262608 7.619408 0.304360 -0.049798 17 O -0.000013 -0.002222 -0.042209 0.304360 8.222513 -0.168247 18 C 0.000005 0.002225 -0.279529 -0.049798 -0.168247 6.650568 19 H -0.000000 0.000024 -0.003126 -0.013715 0.010776 0.357962 20 H 0.000000 0.000142 -0.001814 -0.074114 -0.004800 0.469131 21 H -0.000000 -0.000034 0.010621 -0.023425 -0.005611 0.385400 22 C -0.000054 0.000895 0.006456 -0.527808 -0.066348 -0.990340 23 H 0.000000 0.000005 -0.002312 -0.008902 0.009858 0.004727 24 H 0.000000 -0.000001 0.009479 0.013341 -0.003782 0.002755 25 H 0.000000 0.000007 -0.006496 -0.105916 -0.005316 -0.008136 26 C -0.000055 0.015762 0.185684 0.705827 0.144959 -0.319775 27 C -0.001420 0.006075 0.052373 -0.393536 -0.034527 -0.208999 28 C 0.000697 -0.000537 0.002383 0.000680 -0.009812 -0.000244 29 C -0.000633 0.000478 -0.002121 -0.032518 0.004162 -0.006057 30 C 0.000174 -0.009398 0.003449 -0.094309 0.098370 0.072049 31 C 0.000568 -0.004652 -0.219008 -0.052311 -0.139252 0.387036 32 H -0.000001 -0.000525 0.000482 -0.021024 0.006096 0.001488 33 H 0.000001 0.000013 -0.000007 -0.000553 0.000102 0.000387 34 H 0.000000 0.000002 0.000002 0.000013 0.000006 -0.000014 35 H 0.000000 -0.000002 -0.000003 -0.000094 0.000027 0.000004 36 H -0.000001 -0.000008 -0.000165 0.002523 0.000581 0.000369 37 H -0.000002 -0.000177 0.004974 -0.030372 -0.042641 -0.008136 19 20 21 22 23 24 1 C 0.021916 -0.021808 -0.001473 0.440148 0.007732 -0.017763 2 C -0.004683 -0.004106 0.006015 0.203797 -0.014975 0.011056 3 H 0.000031 -0.000018 0.000071 0.030561 0.000774 -0.000249 4 C -0.009101 -0.003816 -0.004220 -0.581320 -0.009947 0.003302 5 C 0.003087 0.007726 0.001393 0.180139 0.005349 0.000313 6 C 0.000227 0.004244 0.000338 0.012485 0.001015 0.000018 7 C 0.000086 0.000002 -0.000020 0.009823 -0.000058 -0.000007 8 C -0.000221 0.000135 0.000027 -0.026249 0.000056 0.000088 9 C -0.000984 -0.002419 -0.000393 -0.009731 -0.003680 0.000424 10 H 0.000000 0.000000 0.000000 0.000002 0.000004 -0.000001 11 H -0.000000 -0.000000 -0.000000 -0.000014 0.000000 -0.000000 12 H 0.000000 0.000000 0.000000 0.000004 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000054 0.000000 0.000000 14 H 0.000024 0.000142 -0.000034 0.000895 0.000005 -0.000001 15 O -0.003126 -0.001814 0.010621 0.006456 -0.002312 0.009479 16 C -0.013715 -0.074114 -0.023425 -0.527808 -0.008902 0.013341 17 O 0.010776 -0.004800 -0.005611 -0.066348 0.009858 -0.003782 18 C 0.357962 0.469131 0.385400 -0.990340 0.004727 0.002755 19 H 0.536893 -0.025430 -0.025646 0.014266 0.000491 0.000436 20 H -0.025430 0.544394 -0.024098 -0.006782 -0.000011 -0.000019 21 H -0.025646 -0.024098 0.531735 0.000725 0.000673 0.000493 22 C 0.014266 -0.006782 0.000725 6.513471 0.378882 0.362018 23 H 0.000491 -0.000011 0.000673 0.378882 0.535861 -0.028018 24 H 0.000436 -0.000019 0.000493 0.362018 -0.028018 0.532720 25 H 0.000239 -0.000454 0.000085 0.458190 -0.025947 -0.027050 26 C -0.008506 -0.004661 0.007110 0.101388 0.005440 -0.005844 27 C 0.000501 -0.003658 0.000783 0.309547 0.000812 -0.003394 28 C 0.000023 0.000171 -0.000167 0.000957 0.000066 -0.000169 29 C -0.000001 -0.000728 0.000143 0.007848 -0.000003 0.000016 30 C 0.001363 0.010866 -0.003451 -0.034191 0.000024 0.000363 31 C 0.001096 0.001817 -0.001815 -0.354199 -0.000290 0.006828 32 H -0.000081 0.003266 0.000124 0.002984 -0.000008 0.000009 33 H 0.000000 -0.000004 0.000000 -0.000065 -0.000000 -0.000000 34 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 0.000004 -0.000000 0.000000 36 H 0.000000 -0.000000 -0.000000 -0.000488 -0.000001 0.000000 37 H 0.000053 0.000019 -0.000014 0.014068 -0.000103 -0.000052 25 26 27 28 29 30 1 C 0.019551 -2.276928 0.059167 0.032102 -0.158880 0.272887 2 C -0.007583 -1.516770 1.953999 -0.150544 0.150898 -0.285963 3 H 0.003475 -0.025838 0.078737 0.003123 0.000504 -0.002437 4 C 0.008690 0.909559 -2.438903 -0.026942 -0.083624 0.108901 5 C -0.001339 0.500260 0.255352 0.043480 -0.050278 0.276283 6 C -0.000460 0.412479 -0.134079 0.045373 -0.008419 0.085471 7 C 0.000237 -0.075481 0.167358 -0.015383 0.009240 -0.001160 8 C -0.001471 0.222716 -0.246784 0.029674 0.007166 -0.021859 9 C 0.004438 -1.305349 0.550438 -0.114586 0.064788 -0.215646 10 H 0.000031 -0.006983 0.001656 -0.001471 -0.000046 0.000016 11 H 0.000000 -0.000053 -0.001023 0.000647 -0.000065 0.000014 12 H -0.000000 0.000007 0.000121 0.000008 0.000132 -0.000067 13 H 0.000000 -0.000055 -0.001420 0.000697 -0.000633 0.000174 14 H 0.000007 0.015762 0.006075 -0.000537 0.000478 -0.009398 15 O -0.006496 0.185684 0.052373 0.002383 -0.002121 0.003449 16 C -0.105916 0.705827 -0.393536 0.000680 -0.032518 -0.094309 17 O -0.005316 0.144959 -0.034527 -0.009812 0.004162 0.098370 18 C -0.008136 -0.319775 -0.208999 -0.000244 -0.006057 0.072049 19 H 0.000239 -0.008506 0.000501 0.000023 -0.000001 0.001363 20 H -0.000454 -0.004661 -0.003658 0.000171 -0.000728 0.010866 21 H 0.000085 0.007110 0.000783 -0.000167 0.000143 -0.003451 22 C 0.458190 0.101388 0.309547 0.000957 0.007848 -0.034191 23 H -0.025947 0.005440 0.000812 0.000066 -0.000003 0.000024 24 H -0.027050 -0.005844 -0.003394 -0.000169 0.000016 0.000363 25 H 0.551005 0.006290 0.002097 0.000253 0.000018 -0.000065 26 C 0.006290 13.344131 -3.198300 0.582523 -1.285423 -0.147769 27 C 0.002097 -3.198300 13.684862 -0.308175 0.965313 -1.626363 28 C 0.000253 0.582523 -0.308175 6.262832 -0.062709 0.502499 29 C 0.000018 -1.285423 0.965313 -0.062709 5.873302 -0.053397 30 C -0.000065 -0.147769 -1.626363 0.502499 -0.053397 8.551426 31 C -0.002053 -1.434621 -3.431955 -0.904779 0.435606 -1.536441 32 H -0.000000 -0.116999 0.034197 -0.014720 0.036800 -0.061920 33 H -0.000000 0.036196 -0.005215 0.024686 -0.088545 0.447841 34 H -0.000000 -0.002701 0.022608 -0.075948 0.446570 -0.074768 35 H -0.000000 0.006822 -0.037507 0.430187 -0.072316 0.026304 36 H 0.000002 -0.132900 0.482212 -0.064876 0.027816 -0.003196 37 H 0.000236 -0.307303 0.082011 -0.010449 0.003832 0.007080 31 32 33 34 35 36 1 C -1.161482 0.002531 0.002382 -0.001248 0.005648 0.002518 2 C -0.290303 0.021739 0.001205 -0.000317 0.000466 0.027600 3 H -0.046936 -0.000115 -0.000001 0.000000 -0.000002 -0.000639 4 C 2.059690 0.003008 -0.001536 0.000389 -0.000179 -0.011294 5 C -0.946507 -0.014143 0.000107 0.000206 -0.000213 0.000990 6 C -0.064487 -0.001282 0.001165 -0.000665 0.000045 -0.000543 7 C -0.143160 0.000115 -0.000054 0.000094 -0.000015 -0.000209 8 C 0.211021 -0.000251 0.000035 -0.000000 0.000138 -0.007383 9 C 0.084833 0.006236 -0.000540 0.000140 0.000400 0.000694 10 H -0.001343 -0.000003 -0.000000 0.000000 -0.000001 -0.000090 11 H -0.000147 0.000000 -0.000000 0.000000 0.000000 0.000014 12 H -0.000079 0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000568 -0.000001 0.000001 0.000000 0.000000 -0.000001 14 H -0.004652 -0.000525 0.000013 0.000002 -0.000002 -0.000008 15 O -0.219008 0.000482 -0.000007 0.000002 -0.000003 -0.000165 16 C -0.052311 -0.021024 -0.000553 0.000013 -0.000094 0.002523 17 O -0.139252 0.006096 0.000102 0.000006 0.000027 0.000581 18 C 0.387036 0.001488 0.000387 -0.000014 0.000004 0.000369 19 H 0.001096 -0.000081 0.000000 0.000000 -0.000000 0.000000 20 H 0.001817 0.003266 -0.000004 -0.000000 0.000000 -0.000000 21 H -0.001815 0.000124 0.000000 -0.000000 0.000000 -0.000000 22 C -0.354199 0.002984 -0.000065 -0.000002 0.000004 -0.000488 23 H -0.000290 -0.000008 -0.000000 -0.000000 -0.000000 -0.000001 24 H 0.006828 0.000009 -0.000000 0.000000 0.000000 0.000000 25 H -0.002053 -0.000000 -0.000000 -0.000000 -0.000000 0.000002 26 C -1.434621 -0.116999 0.036196 -0.002701 0.006822 -0.132900 27 C -3.431955 0.034197 -0.005215 0.022608 -0.037507 0.482212 28 C -0.904779 -0.014720 0.024686 -0.075948 0.430187 -0.064876 29 C 0.435606 0.036800 -0.088545 0.446570 -0.072316 0.027816 30 C -1.536441 -0.061920 0.447841 -0.074768 0.026304 -0.003196 31 C 13.223656 0.447653 -0.076807 0.026049 -0.019003 0.009368 32 H 0.447653 0.564245 -0.005769 -0.000421 0.000102 -0.000378 33 H -0.076807 -0.005769 0.573771 -0.005296 -0.000404 0.000096 34 H 0.026049 -0.000421 -0.005296 0.573517 -0.005161 -0.000404 35 H -0.019003 0.000102 -0.000404 -0.005161 0.573119 -0.005432 36 H 0.009368 -0.000378 0.000096 -0.000404 -0.005432 0.568036 37 H -0.012187 0.000112 0.000026 -0.000002 -0.000026 0.006560 37 1 C 0.593302 2 C 0.056613 3 H -0.013979 4 C -0.070312 5 C 0.002135 6 C 0.000654 7 C -0.000151 8 C -0.003675 9 C 0.017785 10 H -0.000468 11 H -0.000005 12 H 0.000000 13 H -0.000002 14 H -0.000177 15 O 0.004974 16 C -0.030372 17 O -0.042641 18 C -0.008136 19 H 0.000053 20 H 0.000019 21 H -0.000014 22 C 0.014068 23 H -0.000103 24 H -0.000052 25 H 0.000236 26 C -0.307303 27 C 0.082011 28 C -0.010449 29 C 0.003832 30 C 0.007080 31 C -0.012187 32 H 0.000112 33 H 0.000026 34 H -0.000002 35 H -0.000026 36 H 0.006560 37 H 0.603572 Mulliken charges: 1 1 C -0.167795 2 C -0.158097 3 H 0.099899 4 C 0.965813 5 C -0.348354 6 C -0.236819 7 C -0.111475 8 C -0.138757 9 C -0.571583 10 H 0.098892 11 H 0.097692 12 H 0.098314 13 H 0.097808 14 H 0.125352 15 O -0.294347 16 C 0.393291 17 O -0.348609 18 C -0.274203 19 H 0.142027 20 H 0.136826 21 H 0.144632 22 C -0.451066 23 H 0.142485 24 H 0.142689 25 H 0.137442 26 C 0.985106 27 C -0.636383 28 C -0.200853 29 C -0.128867 30 C -0.292978 31 C -0.051408 32 H 0.106451 33 H 0.096782 34 H 0.097351 35 H 0.097091 36 H 0.098628 37 H 0.107022 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060773 2 C -0.058198 4 C 0.965813 5 C -0.223002 6 C -0.139011 7 C -0.013161 8 C -0.041064 9 C -0.472691 15 O -0.294347 16 C 0.393291 17 O -0.348609 18 C 0.149282 22 C -0.028450 26 C 0.985106 27 C -0.537755 28 C -0.103762 29 C -0.031516 30 C -0.196196 31 C 0.055043 APT charges: 1 1 C 0.604720 2 C 0.586216 3 H -0.097544 4 C 0.009992 5 C -0.085038 6 C -0.019533 7 C -0.043897 8 C -0.029334 9 C -0.067953 10 H 0.041211 11 H 0.033699 12 H 0.037637 13 H 0.033985 14 H 0.073425 15 O -0.991598 16 C 1.202337 17 O -1.005950 18 C -0.042085 19 H 0.001558 20 H 0.000609 21 H 0.003107 22 C -0.085865 23 H -0.011267 24 H -0.003178 25 H -0.000772 26 C -0.029507 27 C -0.079091 28 C -0.023429 29 C -0.050558 30 C -0.014096 31 C -0.084054 32 H 0.067366 33 H 0.031696 34 H 0.036303 35 H 0.033625 36 H 0.042873 37 H -0.075609 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.529111 2 C 0.488671 4 C 0.009992 5 C -0.011614 6 C 0.014452 7 C -0.006260 8 C 0.004365 9 C -0.026742 15 O -0.991598 16 C 1.202337 17 O -1.005950 18 C -0.036812 22 C -0.101082 26 C -0.029507 27 C -0.036217 28 C 0.010196 29 C -0.014255 30 C 0.017600 31 C -0.016688 Electronic spatial extent (au): = 4756.0031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2719 Y= -0.6164 Z= -0.8556 Tot= 1.0890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7876 YY= -118.1298 ZZ= -104.1181 XY= 2.1787 XZ= -1.2435 YZ= 6.4429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5575 YY= -9.7846 ZZ= 4.2270 XY= 2.1787 XZ= -1.2435 YZ= 6.4429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6182 YYY= 5.5553 ZZZ= -1.4660 XYY= 17.2884 XXY= -12.6359 XXZ= 4.7183 XZZ= 0.3908 YZZ= -1.9614 YYZ= 3.2567 XYZ= -4.5646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3125.3718 YYYY= -2575.6984 ZZZZ= -787.1953 XXXY= -10.7890 XXXZ= -23.0930 YYYX= 48.8026 YYYZ= 75.3728 ZZZX= 2.2899 ZZZY= 15.3487 XXYY= -878.8985 XXZZ= -663.2462 YYZZ= -523.4060 XXYZ= -4.6928 YYXZ= -2.9168 ZZXY= -4.8730 N-N= 1.436919795796D+03 E-N=-4.757784310838D+03 KE= 8.058892802545D+02 Exact polarizability: 280.380 2.981 219.234 -4.225 22.253 242.073 Approx polarizability: 334.375 2.062 260.614 -7.753 32.778 330.301 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -11.8168 -6.0303 -0.0003 0.0002 0.0004 6.6264 Low frequencies --- 24.8507 42.7373 44.9183 Diagonal vibrational polarizability: 29.1854955 30.5411781 22.4231348 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 -- 24.4727 42.6784 44.8937 Red. masses -- 4.1016 4.3881 3.9010 Frc consts -- 0.0014 0.0047 0.0046 IR Inten -- 0.4270 0.0386 0.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.05 -0.01 -0.02 0.01 -0.05 -0.05 2 6 -0.01 0.00 -0.02 0.03 0.00 0.02 -0.02 -0.02 0.04 3 1 0.04 0.03 -0.05 0.01 -0.01 0.04 -0.05 -0.07 0.08 4 6 -0.01 0.02 0.02 0.02 -0.03 0.02 -0.01 -0.01 0.03 5 6 -0.08 -0.05 0.05 0.02 -0.06 0.02 -0.06 -0.15 0.06 6 6 -0.09 -0.03 0.08 -0.01 -0.13 0.03 -0.04 -0.11 0.03 7 6 -0.02 0.06 0.09 -0.03 -0.18 0.03 0.03 0.08 -0.02 8 6 0.05 0.12 0.06 -0.03 -0.14 0.03 0.08 0.22 -0.05 9 6 0.05 0.10 0.02 -0.00 -0.07 0.02 0.06 0.17 -0.03 10 1 0.10 0.16 -0.00 -0.00 -0.05 0.02 0.10 0.28 -0.05 11 1 0.10 0.19 0.06 -0.05 -0.18 0.03 0.14 0.36 -0.09 12 1 -0.02 0.07 0.11 -0.06 -0.24 0.04 0.05 0.11 -0.03 13 1 -0.14 -0.08 0.10 -0.01 -0.15 0.03 -0.08 -0.22 0.06 14 1 -0.13 -0.11 0.04 0.04 -0.03 0.02 -0.11 -0.28 0.09 15 8 -0.04 -0.07 -0.06 0.04 0.04 0.03 0.00 0.07 0.06 16 6 -0.02 -0.03 -0.00 0.03 0.02 -0.01 -0.00 0.04 0.00 17 8 0.02 0.03 0.15 0.02 -0.01 -0.07 -0.02 -0.02 -0.14 18 6 -0.05 -0.15 0.02 0.02 0.08 -0.04 0.03 0.18 -0.02 19 1 -0.07 -0.19 -0.07 0.02 0.10 0.00 0.03 0.23 0.07 20 1 -0.07 -0.22 0.08 0.02 0.11 -0.05 0.05 0.24 -0.08 21 1 -0.04 -0.12 0.07 0.02 0.07 -0.07 0.03 0.16 -0.08 22 6 0.00 0.08 -0.10 0.04 -0.03 0.02 -0.03 -0.05 0.10 23 1 -0.01 0.03 -0.21 0.04 -0.01 0.06 -0.03 0.00 0.21 24 1 0.01 0.11 -0.04 0.03 -0.05 -0.02 -0.03 -0.07 0.04 25 1 0.03 0.18 -0.12 0.04 -0.08 0.04 -0.06 -0.16 0.12 26 6 0.01 0.00 -0.01 0.01 0.02 -0.01 -0.00 -0.05 -0.03 27 6 -0.07 0.06 -0.10 -0.08 0.20 -0.07 -0.00 -0.02 -0.02 28 6 -0.04 0.04 -0.15 -0.13 0.26 -0.08 -0.01 -0.03 0.00 29 6 0.08 -0.03 -0.11 -0.09 0.15 -0.02 -0.00 -0.07 0.02 30 6 0.16 -0.09 -0.01 0.01 -0.04 0.05 -0.00 -0.10 0.02 31 6 0.12 -0.07 0.03 0.06 -0.10 0.05 -0.00 -0.09 -0.01 32 1 0.19 -0.12 0.10 0.12 -0.23 0.11 0.00 -0.11 -0.01 33 1 0.25 -0.15 0.02 0.04 -0.13 0.10 -0.00 -0.14 0.03 34 1 0.10 -0.05 -0.14 -0.13 0.20 -0.03 -0.00 -0.08 0.05 35 1 -0.10 0.08 -0.22 -0.20 0.41 -0.13 -0.01 -0.00 0.01 36 1 -0.17 0.11 -0.13 -0.11 0.29 -0.12 -0.00 0.01 -0.04 37 1 -0.11 0.05 0.04 0.08 -0.04 -0.02 0.06 -0.10 -0.05 4 5 6 A A A Frequencies -- 56.0896 83.6653 104.6689 Red. masses -- 4.1520 3.6252 4.2517 Frc consts -- 0.0077 0.0150 0.0274 IR Inten -- 0.1874 0.9249 1.6403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.00 0.01 -0.07 0.08 -0.10 0.04 2 6 -0.02 -0.01 0.01 0.02 -0.01 -0.13 -0.05 -0.12 0.02 3 1 -0.03 -0.03 0.03 0.04 0.02 -0.16 -0.04 -0.08 -0.00 4 6 -0.01 0.01 0.01 0.01 0.01 -0.08 -0.06 -0.14 0.03 5 6 0.05 0.17 -0.03 -0.07 0.05 -0.06 -0.03 -0.08 0.02 6 6 0.08 0.23 -0.04 -0.10 0.06 0.03 0.04 0.07 -0.03 7 6 0.04 0.14 -0.02 -0.04 0.02 0.11 0.07 0.15 -0.06 8 6 -0.03 -0.03 0.02 0.04 -0.02 0.08 0.02 0.05 -0.03 9 6 -0.06 -0.09 0.04 0.06 -0.03 -0.01 -0.05 -0.10 0.02 10 1 -0.11 -0.20 0.07 0.12 -0.06 -0.03 -0.08 -0.15 0.03 11 1 -0.07 -0.11 0.04 0.08 -0.05 0.14 0.03 0.10 -0.05 12 1 0.06 0.19 -0.03 -0.06 0.02 0.18 0.13 0.28 -0.10 13 1 0.13 0.36 -0.07 -0.16 0.09 0.05 0.08 0.13 -0.05 14 1 0.09 0.24 -0.04 -0.11 0.07 -0.12 -0.04 -0.12 0.03 15 8 -0.02 0.03 0.02 0.02 -0.07 -0.14 -0.10 -0.08 -0.02 16 6 -0.02 0.01 -0.02 0.03 -0.00 0.02 -0.01 0.04 -0.01 17 8 -0.02 -0.00 -0.06 0.00 -0.02 -0.05 0.10 -0.01 0.03 18 6 -0.04 0.06 -0.05 0.24 -0.01 0.12 0.02 0.07 -0.01 19 1 -0.05 0.07 -0.02 0.26 0.00 0.16 -0.11 0.11 -0.05 20 1 -0.05 0.08 -0.05 0.35 -0.07 0.03 0.06 -0.06 0.03 21 1 -0.04 0.05 -0.09 0.24 0.04 0.26 0.12 0.18 0.00 22 6 -0.01 -0.03 -0.01 -0.12 0.07 0.13 -0.07 0.18 -0.05 23 1 -0.01 -0.01 0.02 -0.13 0.10 0.18 -0.19 0.22 -0.09 24 1 -0.01 -0.04 -0.04 -0.11 0.13 0.23 0.02 0.29 -0.04 25 1 0.00 -0.06 0.00 -0.24 0.05 0.08 -0.09 0.16 -0.05 26 6 -0.01 -0.03 -0.01 -0.01 -0.00 -0.04 0.09 -0.12 0.06 27 6 -0.06 0.06 -0.04 0.00 0.03 -0.01 0.07 -0.06 0.05 28 6 -0.03 0.00 -0.00 -0.01 0.02 0.02 -0.02 0.08 0.00 29 6 0.05 -0.14 0.07 -0.03 -0.01 0.04 -0.09 0.15 -0.04 30 6 0.09 -0.22 0.10 -0.04 -0.04 0.02 -0.05 0.05 -0.01 31 6 0.06 -0.16 0.06 -0.03 -0.03 -0.02 0.05 -0.08 0.04 32 1 0.09 -0.22 0.09 -0.03 -0.05 -0.04 0.06 -0.13 0.04 33 1 0.15 -0.33 0.16 -0.05 -0.07 0.03 -0.10 0.09 -0.03 34 1 0.08 -0.19 0.11 -0.03 -0.02 0.07 -0.17 0.27 -0.08 35 1 -0.06 0.07 -0.02 0.00 0.04 0.04 -0.05 0.14 -0.01 36 1 -0.11 0.16 -0.09 0.02 0.05 -0.03 0.12 -0.09 0.07 37 1 0.01 -0.03 -0.03 -0.01 0.05 -0.06 0.10 -0.09 0.04 7 8 9 A A A Frequencies -- 180.0197 195.2972 202.1267 Red. masses -- 3.2237 1.3238 2.6422 Frc consts -- 0.0616 0.0297 0.0636 IR Inten -- 1.7171 0.4969 4.0533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 2 6 0.02 -0.00 0.03 0.01 0.00 0.02 -0.03 -0.01 -0.02 3 1 0.04 -0.07 0.07 0.05 -0.00 0.01 -0.12 -0.03 0.03 4 6 0.05 0.04 0.04 0.02 0.01 0.04 -0.04 -0.02 -0.07 5 6 0.08 0.02 0.04 0.05 -0.00 0.04 -0.09 0.00 -0.06 6 6 0.07 -0.04 0.01 0.05 -0.02 0.01 -0.10 0.04 -0.01 7 6 0.04 -0.06 0.00 0.03 -0.03 -0.01 -0.06 0.05 0.02 8 6 0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 9 6 0.03 0.04 0.03 0.01 0.01 0.03 -0.02 -0.02 -0.05 10 1 0.02 0.06 0.03 -0.01 0.03 0.03 0.01 -0.04 -0.05 11 1 -0.01 -0.02 -0.02 -0.01 -0.00 -0.02 0.01 0.01 0.04 12 1 0.02 -0.12 -0.01 0.03 -0.05 -0.03 -0.06 0.08 0.05 13 1 0.09 -0.06 0.01 0.07 -0.04 0.00 -0.13 0.06 -0.00 14 1 0.11 0.03 0.06 0.07 0.00 0.06 -0.13 -0.00 -0.09 15 8 0.01 0.02 0.03 -0.03 -0.02 -0.02 0.07 0.08 0.08 16 6 0.02 0.05 0.03 -0.02 0.01 -0.02 0.06 0.03 0.05 17 8 0.05 0.05 0.10 -0.00 -0.00 -0.01 0.06 0.05 0.08 18 6 -0.00 0.01 0.04 0.01 -0.02 0.01 -0.02 -0.04 0.04 19 1 -0.26 0.05 -0.14 0.38 -0.13 0.18 0.37 -0.17 0.17 20 1 0.04 -0.26 0.17 -0.05 0.32 -0.15 -0.15 0.33 -0.07 21 1 0.19 0.22 0.06 -0.28 -0.32 0.03 -0.33 -0.38 0.01 22 6 0.04 0.15 -0.05 -0.05 0.07 -0.02 0.14 -0.02 0.00 23 1 0.11 0.04 -0.21 -0.36 0.28 0.07 0.10 0.01 0.01 24 1 -0.01 0.16 0.11 0.18 0.24 -0.26 0.17 -0.03 -0.11 25 1 0.04 0.37 -0.13 -0.00 -0.23 0.10 0.22 -0.07 0.06 26 6 -0.03 -0.02 -0.13 -0.02 0.01 -0.02 0.05 -0.06 -0.05 27 6 -0.01 0.00 -0.08 -0.02 0.01 -0.01 0.07 -0.03 -0.02 28 6 -0.03 -0.02 0.02 -0.01 -0.01 -0.00 0.02 0.02 0.02 29 6 -0.09 -0.08 0.05 -0.00 -0.02 0.01 -0.06 0.03 0.01 30 6 -0.14 -0.10 -0.02 -0.01 -0.01 -0.00 -0.05 -0.04 -0.01 31 6 -0.11 -0.07 -0.12 -0.02 0.01 -0.01 0.01 -0.08 -0.04 32 1 -0.16 -0.10 -0.19 -0.03 0.02 -0.02 -0.01 -0.13 -0.07 33 1 -0.19 -0.14 -0.00 -0.01 -0.01 0.00 -0.10 -0.05 -0.01 34 1 -0.10 -0.12 0.13 0.01 -0.05 0.02 -0.11 0.08 0.02 35 1 0.01 0.01 0.09 -0.00 -0.01 0.00 0.03 0.06 0.05 36 1 0.04 0.04 -0.10 -0.02 0.02 -0.02 0.13 -0.03 -0.01 37 1 -0.14 -0.08 -0.06 -0.00 -0.02 -0.00 -0.07 0.00 -0.03 10 11 12 A A A Frequencies -- 231.4540 239.6528 269.6235 Red. masses -- 3.6756 1.1877 4.1176 Frc consts -- 0.1160 0.0402 0.1764 IR Inten -- 0.4767 0.3870 0.4477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.04 -0.03 -0.04 2 6 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.04 3 1 0.03 -0.02 0.00 0.02 -0.01 0.01 0.07 -0.03 0.04 4 6 0.05 0.14 -0.04 0.00 0.02 0.03 -0.06 0.08 0.13 5 6 0.07 0.18 -0.05 0.03 0.01 0.03 -0.01 0.08 0.11 6 6 -0.00 0.03 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.01 7 6 -0.07 -0.13 0.03 0.01 -0.02 -0.01 -0.10 -0.01 -0.06 8 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.16 0.06 -0.05 9 6 0.06 0.17 -0.04 -0.01 0.02 0.02 -0.15 0.12 0.05 10 1 0.09 0.23 -0.06 -0.02 0.04 0.02 -0.24 0.17 0.08 11 1 -0.03 -0.03 0.01 -0.03 0.00 -0.02 -0.21 0.06 -0.10 12 1 -0.15 -0.32 0.08 0.00 -0.04 -0.02 -0.11 -0.08 -0.13 13 1 -0.02 -0.01 -0.00 0.04 -0.02 0.00 0.08 -0.04 -0.01 14 1 0.09 0.24 -0.06 0.04 0.02 0.04 0.04 0.08 0.15 15 8 0.00 -0.01 -0.00 -0.02 0.01 -0.02 -0.04 -0.05 -0.02 16 6 -0.01 -0.00 -0.00 -0.01 0.02 -0.02 -0.01 -0.06 -0.02 17 8 -0.01 -0.00 0.00 -0.01 0.01 -0.04 0.01 -0.05 -0.04 18 6 -0.02 0.03 -0.02 0.01 -0.02 0.00 0.04 -0.13 0.03 19 1 -0.14 0.08 -0.05 0.29 -0.10 0.12 -0.05 -0.15 -0.09 20 1 -0.00 -0.06 0.03 -0.02 0.22 -0.11 0.11 -0.33 0.09 21 1 0.08 0.13 -0.05 -0.20 -0.23 0.04 0.13 -0.00 0.16 22 6 -0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.04 -0.10 0.03 23 1 -0.20 0.15 0.07 0.32 -0.25 -0.16 -0.07 -0.03 0.13 24 1 0.13 0.10 -0.18 -0.30 -0.13 0.37 -0.02 -0.10 -0.04 25 1 0.03 -0.19 0.09 -0.14 0.44 -0.20 -0.05 -0.22 0.07 26 6 0.03 -0.12 0.09 0.01 -0.02 0.01 0.10 -0.01 -0.11 27 6 0.03 -0.17 0.08 0.01 -0.03 0.01 0.16 0.06 -0.05 28 6 -0.04 -0.05 -0.02 -0.00 -0.01 -0.00 0.11 0.09 0.04 29 6 -0.10 0.07 -0.08 -0.02 0.02 -0.02 0.04 0.06 0.05 30 6 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 31 6 0.06 -0.14 0.09 0.02 -0.03 0.02 0.06 -0.03 -0.10 32 1 0.10 -0.19 0.14 0.02 -0.04 0.03 0.04 -0.08 -0.14 33 1 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 -0.06 0.00 34 1 -0.18 0.22 -0.19 -0.03 0.05 -0.04 0.00 0.08 0.11 35 1 -0.07 -0.03 -0.05 -0.01 -0.00 -0.01 0.14 0.14 0.09 36 1 0.03 -0.24 0.11 0.02 -0.04 0.02 0.26 0.09 -0.06 37 1 0.01 0.03 0.02 0.03 -0.01 -0.01 0.02 -0.09 -0.04 13 14 15 A A A Frequencies -- 295.4095 313.9906 348.8673 Red. masses -- 3.2202 3.3528 3.7580 Frc consts -- 0.1656 0.1948 0.2695 IR Inten -- 0.8174 2.7401 0.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.00 -0.03 0.07 -0.06 0.07 -0.13 0.02 2 6 0.02 0.03 0.01 0.01 0.08 -0.02 -0.03 -0.10 0.09 3 1 0.04 0.02 0.02 -0.05 0.04 0.02 -0.17 -0.14 0.16 4 6 -0.03 0.01 0.07 0.02 -0.01 -0.01 -0.00 -0.05 -0.05 5 6 -0.03 -0.03 0.07 0.02 -0.08 0.00 -0.01 0.08 -0.07 6 6 -0.01 -0.01 0.01 0.04 -0.04 0.01 -0.05 0.05 -0.02 7 6 -0.02 0.05 -0.04 0.09 0.04 0.01 -0.08 -0.06 0.03 8 6 -0.08 0.02 -0.02 0.05 -0.03 0.03 0.01 0.03 -0.02 9 6 -0.10 -0.01 0.04 0.03 -0.07 0.03 0.04 0.05 -0.08 10 1 -0.15 -0.01 0.06 0.04 -0.12 0.02 0.08 0.10 -0.09 11 1 -0.10 0.02 -0.04 0.05 -0.04 0.03 0.06 0.05 0.01 12 1 0.01 0.10 -0.09 0.12 0.12 -0.00 -0.13 -0.16 0.08 13 1 0.03 -0.03 0.00 0.01 -0.03 0.02 -0.06 0.09 -0.02 14 1 -0.02 -0.05 0.10 0.01 -0.11 0.02 -0.03 0.14 -0.12 15 8 0.05 0.06 -0.00 0.04 0.18 0.02 0.04 0.05 0.18 16 6 0.05 0.02 -0.03 -0.03 0.06 -0.01 0.02 -0.03 0.03 17 8 -0.02 0.02 -0.10 -0.09 0.07 -0.12 0.01 -0.11 -0.16 18 6 0.21 -0.05 0.06 -0.09 -0.19 0.05 -0.02 -0.10 0.03 19 1 0.20 -0.07 0.02 -0.18 -0.32 -0.26 -0.02 -0.17 -0.09 20 1 0.37 -0.23 0.00 -0.13 -0.44 0.26 -0.06 -0.18 0.12 21 1 0.27 0.06 0.27 -0.05 -0.10 0.20 -0.04 -0.10 0.09 22 6 0.15 0.02 -0.13 -0.10 0.04 0.06 -0.02 0.14 -0.04 23 1 0.06 0.02 -0.21 -0.18 0.13 0.16 -0.15 0.11 -0.21 24 1 0.22 0.04 -0.26 -0.03 0.10 0.04 0.08 0.30 0.11 25 1 0.30 0.02 -0.05 -0.17 -0.09 0.06 -0.08 0.29 -0.11 26 6 -0.06 -0.00 0.07 0.01 -0.00 -0.02 0.01 -0.02 0.04 27 6 -0.09 -0.06 0.03 0.06 -0.05 0.02 -0.04 0.07 0.00 28 6 -0.07 -0.07 -0.03 0.03 -0.01 0.01 -0.01 0.04 -0.01 29 6 -0.04 -0.03 -0.05 -0.03 0.06 -0.03 0.08 -0.05 0.04 30 6 -0.01 -0.00 0.01 0.01 -0.03 0.00 0.02 0.05 -0.01 31 6 -0.03 -0.00 0.07 0.04 -0.07 0.01 -0.02 0.08 -0.01 32 1 -0.02 0.02 0.10 0.06 -0.11 0.02 -0.03 0.15 -0.01 33 1 0.05 0.03 -0.00 0.01 -0.04 0.01 0.02 0.07 -0.02 34 1 -0.03 -0.02 -0.10 -0.09 0.14 -0.07 0.14 -0.14 0.07 35 1 -0.09 -0.09 -0.06 0.03 -0.01 0.01 -0.04 0.05 -0.04 36 1 -0.15 -0.09 0.05 0.09 -0.09 0.03 -0.07 0.11 -0.02 37 1 0.09 0.02 -0.01 -0.00 0.07 -0.05 0.21 -0.20 0.01 16 17 18 A A A Frequencies -- 413.2359 415.8229 417.9147 Red. masses -- 3.2985 2.8765 2.9183 Frc consts -- 0.3319 0.2930 0.3003 IR Inten -- 0.7532 0.0518 0.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.00 -0.00 -0.01 0.00 0.00 0.03 0.00 -0.00 2 6 0.10 0.03 -0.04 -0.02 -0.01 0.01 0.03 0.01 -0.01 3 1 0.12 0.04 -0.05 -0.03 -0.00 0.01 0.04 0.01 -0.02 4 6 0.02 0.04 0.04 -0.01 -0.01 -0.00 0.01 0.01 0.02 5 6 -0.03 0.02 0.05 -0.05 -0.13 0.02 -0.07 -0.13 0.05 6 6 -0.04 -0.02 0.02 0.07 0.14 -0.04 0.05 0.12 -0.03 7 6 -0.05 0.06 -0.04 0.01 -0.02 0.01 -0.01 0.02 -0.01 8 6 -0.06 0.02 -0.03 -0.04 -0.13 0.04 -0.08 -0.12 0.02 9 6 -0.07 -0.01 0.02 0.07 0.14 -0.04 0.03 0.13 -0.03 10 1 -0.15 -0.04 0.05 0.16 0.30 -0.09 0.08 0.28 -0.06 11 1 -0.07 0.01 -0.03 -0.11 -0.28 0.07 -0.15 -0.28 0.06 12 1 -0.03 0.09 -0.07 0.00 -0.03 0.02 -0.01 0.02 -0.02 13 1 -0.02 -0.10 0.02 0.13 0.31 -0.08 0.13 0.26 -0.06 14 1 -0.04 0.01 0.05 -0.12 -0.29 0.06 -0.14 -0.29 0.09 15 8 0.12 -0.00 -0.05 -0.02 0.00 0.01 0.04 -0.00 -0.02 16 6 0.12 -0.00 -0.02 -0.02 0.01 0.00 0.04 -0.00 -0.01 17 8 0.13 -0.01 0.01 -0.02 0.00 -0.00 0.04 -0.00 0.00 18 6 -0.06 -0.05 -0.12 0.01 0.01 0.02 -0.02 -0.02 -0.04 19 1 -0.11 -0.09 -0.23 0.02 0.01 0.04 -0.04 -0.03 -0.08 20 1 -0.26 0.02 0.06 0.05 -0.01 -0.01 -0.09 0.01 0.02 21 1 -0.09 -0.13 -0.30 0.02 0.02 0.07 -0.03 -0.04 -0.10 22 6 -0.04 0.05 0.13 0.01 -0.01 -0.02 -0.01 0.02 0.04 23 1 -0.03 0.12 0.26 0.01 -0.02 -0.04 -0.01 0.04 0.09 24 1 -0.03 0.12 0.30 0.00 -0.03 -0.06 -0.01 0.04 0.10 25 1 -0.28 -0.03 0.03 0.05 0.00 -0.00 -0.09 -0.01 0.01 26 6 0.01 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 0.02 27 6 -0.10 0.05 -0.04 -0.06 0.11 -0.06 0.05 -0.11 0.06 28 6 -0.02 -0.10 -0.01 0.08 -0.10 0.06 -0.08 0.09 -0.07 29 6 -0.03 -0.08 -0.02 0.01 0.01 0.00 -0.01 -0.02 -0.01 30 6 -0.08 0.06 -0.03 -0.06 0.10 -0.06 0.05 -0.10 0.06 31 6 -0.01 -0.05 0.07 0.08 -0.11 0.05 -0.09 0.11 -0.04 32 1 0.01 -0.10 0.09 0.16 -0.24 0.12 -0.17 0.25 -0.12 33 1 -0.09 0.19 -0.09 -0.15 0.22 -0.12 0.15 -0.21 0.12 34 1 -0.01 -0.10 -0.03 0.00 0.01 0.01 0.00 -0.04 -0.01 35 1 0.02 -0.15 0.02 0.16 -0.22 0.13 -0.17 0.22 -0.14 36 1 -0.23 0.12 -0.08 -0.13 0.24 -0.12 0.10 -0.24 0.12 37 1 0.13 0.03 -0.00 -0.01 -0.00 0.00 0.03 0.01 -0.00 19 20 21 A A A Frequencies -- 444.5582 504.9488 513.3325 Red. masses -- 3.0536 3.6038 3.3780 Frc consts -- 0.3556 0.5414 0.5245 IR Inten -- 0.3840 10.1686 6.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.02 -0.01 -0.03 -0.05 0.00 -0.03 0.06 2 6 -0.06 -0.05 -0.01 0.00 -0.01 -0.09 -0.00 0.05 0.02 3 1 -0.05 -0.02 -0.03 0.12 -0.02 -0.12 0.01 -0.00 0.06 4 6 -0.05 -0.10 0.02 0.01 0.06 0.01 0.09 0.20 -0.07 5 6 0.03 0.03 -0.02 0.00 0.00 0.02 0.00 -0.00 -0.02 6 6 0.04 0.03 -0.02 0.00 -0.03 0.00 -0.04 -0.08 0.01 7 6 0.00 -0.09 0.03 0.02 0.03 -0.02 0.06 0.13 -0.02 8 6 0.04 0.04 0.00 -0.01 -0.02 0.00 -0.03 -0.09 0.03 9 6 0.03 0.02 0.00 -0.01 0.01 0.03 0.01 0.00 -0.01 10 1 0.08 0.09 -0.02 -0.04 -0.04 0.05 -0.05 -0.18 0.03 11 1 0.07 0.13 -0.03 -0.06 -0.07 -0.00 -0.12 -0.31 0.09 12 1 -0.03 -0.16 0.05 0.03 0.04 -0.03 0.09 0.20 -0.03 13 1 0.06 0.12 -0.03 -0.01 -0.09 0.01 -0.15 -0.29 0.07 14 1 0.08 0.12 -0.03 -0.00 -0.05 0.05 -0.08 -0.18 0.01 15 8 -0.11 0.05 -0.07 -0.05 -0.13 -0.12 -0.02 0.03 0.04 16 6 -0.03 0.16 -0.07 0.02 0.06 0.14 -0.06 -0.02 -0.02 17 8 0.09 0.13 0.01 -0.06 -0.03 -0.16 -0.02 0.01 0.02 18 6 0.00 -0.05 0.02 -0.15 0.04 0.15 0.02 0.01 0.02 19 1 0.09 -0.21 -0.16 -0.20 -0.02 0.01 0.04 0.04 0.09 20 1 0.02 -0.20 0.10 -0.36 0.09 0.36 0.11 -0.02 -0.07 21 1 -0.06 -0.05 0.26 -0.19 -0.04 0.01 0.03 0.05 0.09 22 6 0.03 -0.08 0.05 0.19 0.08 0.10 -0.06 -0.04 -0.06 23 1 0.24 -0.05 0.31 0.20 0.00 -0.04 -0.07 -0.04 -0.08 24 1 -0.14 -0.32 -0.12 0.19 0.01 -0.07 -0.07 -0.04 -0.07 25 1 0.06 -0.26 0.13 0.45 0.18 0.21 -0.04 -0.03 -0.05 26 6 0.06 -0.08 0.07 0.01 -0.05 0.02 0.13 -0.18 0.08 27 6 -0.04 0.01 -0.01 -0.00 0.01 0.02 0.02 -0.00 -0.02 28 6 -0.05 0.02 -0.04 -0.00 0.02 -0.00 -0.04 0.08 -0.04 29 6 0.02 -0.09 0.02 0.04 -0.01 0.01 0.06 -0.11 0.06 30 6 -0.04 0.03 -0.01 0.00 0.02 -0.02 -0.06 0.06 -0.05 31 6 -0.04 0.03 0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.02 32 1 -0.10 0.11 -0.05 -0.01 0.05 -0.00 -0.10 0.12 -0.13 33 1 -0.06 0.12 -0.06 -0.03 0.06 -0.04 -0.19 0.24 -0.15 34 1 0.06 -0.16 0.05 0.04 -0.02 0.02 0.09 -0.17 0.11 35 1 -0.10 0.10 -0.08 -0.03 0.05 -0.04 -0.15 0.28 -0.13 36 1 -0.12 0.08 -0.05 -0.02 0.05 -0.00 -0.07 0.16 -0.10 37 1 0.11 -0.01 0.03 0.06 0.01 -0.05 0.02 0.03 0.06 22 23 24 A A A Frequencies -- 554.0593 576.3966 632.6587 Red. masses -- 3.5359 4.4495 6.0365 Frc consts -- 0.6395 0.8710 1.4236 IR Inten -- 13.4791 22.7475 0.4107 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.08 0.12 0.15 0.19 0.04 -0.04 -0.02 2 6 0.03 0.01 0.16 0.10 0.18 0.06 0.08 -0.01 -0.03 3 1 0.05 0.05 0.12 0.09 0.38 -0.07 0.12 -0.07 -0.00 4 6 0.10 0.10 -0.06 -0.01 -0.12 0.01 0.04 0.01 0.13 5 6 -0.00 0.02 -0.05 -0.01 -0.03 -0.01 -0.21 0.12 0.16 6 6 -0.07 -0.04 0.01 0.00 0.06 0.01 -0.16 0.03 -0.21 7 6 -0.01 0.10 -0.02 -0.07 -0.05 0.02 -0.05 -0.03 -0.13 8 6 -0.01 -0.07 -0.01 0.02 0.05 -0.02 0.23 -0.13 -0.18 9 6 0.04 -0.00 -0.08 -0.01 -0.05 -0.05 0.16 -0.03 0.18 10 1 -0.02 -0.14 -0.05 0.05 0.10 -0.08 -0.01 0.06 0.22 11 1 -0.03 -0.26 0.09 0.13 0.21 -0.03 0.19 -0.10 -0.24 12 1 -0.01 0.13 0.01 -0.06 -0.03 0.01 -0.11 0.08 0.20 13 1 -0.15 -0.20 0.06 0.08 0.23 -0.03 0.03 -0.03 -0.26 14 1 -0.13 -0.11 -0.07 0.02 0.12 -0.08 -0.16 0.12 0.20 15 8 -0.13 -0.08 0.04 0.00 -0.04 -0.01 0.02 0.08 -0.02 16 6 -0.03 0.10 -0.04 -0.04 -0.08 0.06 -0.06 0.01 0.01 17 8 0.09 0.01 -0.05 -0.08 -0.03 -0.06 0.03 -0.03 0.04 18 6 -0.01 -0.01 0.03 -0.04 0.03 0.08 -0.05 0.04 0.11 19 1 0.08 -0.13 -0.10 -0.09 0.11 0.18 -0.04 0.05 0.15 20 1 0.01 -0.12 0.07 -0.03 0.08 0.03 -0.00 0.03 0.06 21 1 -0.07 -0.02 0.22 -0.00 0.04 -0.01 -0.05 0.06 0.16 22 6 0.01 -0.01 0.01 -0.02 -0.02 -0.03 -0.07 -0.04 -0.06 23 1 0.14 -0.02 0.13 -0.09 -0.06 -0.18 -0.06 -0.07 -0.11 24 1 -0.10 -0.16 -0.08 0.03 0.04 -0.04 -0.08 -0.08 -0.13 25 1 0.05 -0.08 0.05 0.07 0.09 -0.02 0.01 -0.02 -0.03 26 6 -0.04 0.16 -0.05 0.17 0.06 0.03 -0.03 0.01 0.04 27 6 -0.01 0.01 -0.04 0.10 -0.03 -0.13 0.01 0.06 0.08 28 6 0.04 -0.07 0.00 0.04 0.00 -0.11 0.09 0.03 -0.04 29 6 -0.10 0.04 -0.06 -0.12 -0.14 -0.03 0.02 0.00 -0.05 30 6 0.01 -0.06 0.05 -0.11 -0.03 0.03 -0.01 -0.06 -0.08 31 6 -0.03 0.03 0.01 -0.04 -0.03 0.02 -0.09 -0.03 0.04 32 1 0.04 -0.15 0.06 -0.15 -0.10 -0.15 -0.06 -0.01 0.09 33 1 0.16 -0.22 0.14 -0.07 0.07 -0.02 0.05 -0.06 -0.08 34 1 -0.10 0.05 -0.07 -0.16 -0.12 0.01 -0.04 0.01 0.07 35 1 0.16 -0.22 0.12 0.07 0.19 -0.02 0.08 -0.04 -0.07 36 1 0.05 -0.16 0.04 -0.03 -0.03 -0.14 -0.03 0.02 0.10 37 1 0.19 -0.22 0.07 0.19 0.13 0.19 0.01 0.00 -0.02 25 26 27 A A A Frequencies -- 633.8756 646.4295 657.7779 Red. masses -- 6.3863 5.4954 5.4330 Frc consts -- 1.5119 1.3530 1.3850 IR Inten -- 0.2954 1.3641 4.2417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.00 -0.08 -0.06 0.15 -0.07 -0.08 2 6 -0.03 0.01 -0.02 0.19 -0.02 -0.01 -0.05 0.00 -0.17 3 1 -0.06 0.01 -0.01 0.28 -0.10 0.02 -0.11 -0.04 -0.13 4 6 -0.03 0.00 -0.05 0.20 -0.10 0.01 -0.11 0.05 -0.03 5 6 0.09 -0.05 -0.07 0.08 -0.04 0.09 0.03 -0.01 -0.07 6 6 0.07 -0.02 0.08 0.05 0.06 0.23 0.04 -0.05 -0.04 7 6 0.03 0.01 0.05 -0.22 0.06 -0.01 0.13 -0.02 0.03 8 6 -0.10 0.06 0.08 -0.06 0.03 -0.09 -0.08 0.04 0.11 9 6 -0.07 0.02 -0.06 -0.01 -0.08 -0.22 -0.06 0.07 0.08 10 1 0.00 -0.02 -0.08 -0.10 0.02 -0.21 0.02 0.01 0.06 11 1 -0.10 0.04 0.09 0.17 0.06 0.09 -0.20 0.01 0.02 12 1 0.06 -0.04 -0.09 -0.19 0.03 -0.15 0.14 -0.05 -0.04 13 1 -0.02 0.00 0.11 0.21 0.07 0.18 -0.08 -0.05 0.01 14 1 0.08 -0.05 -0.07 -0.09 0.03 -0.10 0.11 -0.04 0.02 15 8 -0.00 0.00 0.01 0.05 0.09 -0.09 0.06 0.14 -0.04 16 6 -0.01 -0.01 0.01 -0.08 0.06 -0.00 -0.07 -0.04 0.04 17 8 0.03 -0.02 0.02 0.01 -0.01 0.05 0.18 -0.16 0.04 18 6 -0.00 0.01 0.01 -0.08 0.06 0.15 -0.10 0.06 0.20 19 1 -0.00 0.01 0.03 -0.07 0.06 0.17 -0.10 0.10 0.27 20 1 0.00 0.01 0.00 -0.04 0.04 0.11 -0.06 0.06 0.15 21 1 -0.00 0.01 0.02 -0.09 0.08 0.23 -0.10 0.08 0.24 22 6 -0.01 -0.01 -0.01 -0.09 -0.04 -0.08 -0.11 -0.08 -0.11 23 1 -0.02 -0.01 -0.03 -0.04 -0.08 -0.10 -0.15 -0.13 -0.24 24 1 -0.01 -0.01 -0.01 -0.14 -0.14 -0.19 -0.10 -0.09 -0.19 25 1 -0.01 -0.00 -0.01 0.04 -0.04 -0.02 0.01 -0.01 -0.08 26 6 -0.06 0.03 0.12 -0.06 -0.05 -0.02 0.05 0.06 0.00 27 6 0.06 0.17 0.23 -0.05 -0.02 0.05 -0.02 0.00 -0.08 28 6 0.28 0.10 -0.12 -0.06 0.00 0.05 -0.03 -0.07 -0.00 29 6 0.05 -0.01 -0.13 0.07 0.04 0.03 -0.09 0.00 -0.03 30 6 -0.06 -0.19 -0.25 0.03 0.02 -0.03 0.02 0.03 0.12 31 6 -0.26 -0.09 0.11 0.03 -0.01 -0.04 0.00 0.08 0.03 32 1 -0.19 -0.01 0.22 0.06 0.04 0.02 0.02 -0.04 0.02 33 1 0.10 -0.13 -0.27 -0.04 -0.00 -0.03 0.15 -0.07 0.18 34 1 -0.13 0.04 0.21 0.08 0.04 0.00 -0.01 -0.06 -0.09 35 1 0.23 -0.02 -0.22 -0.10 -0.04 -0.02 0.08 -0.14 0.11 36 1 -0.08 0.09 0.26 0.01 0.02 0.04 -0.02 -0.09 -0.03 37 1 0.04 0.04 -0.03 -0.08 -0.06 -0.05 0.14 0.07 -0.08 28 29 30 A A A Frequencies -- 711.0135 713.6731 735.6627 Red. masses -- 1.7092 1.6615 3.4928 Frc consts -- 0.5091 0.4986 1.1137 IR Inten -- 83.6828 32.8602 38.5244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.05 -0.01 0.02 2 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.07 0.21 0.09 3 1 -0.01 -0.00 -0.00 -0.01 0.02 -0.00 0.10 0.28 0.03 4 6 -0.01 -0.05 0.01 -0.03 -0.07 0.02 -0.01 0.11 -0.04 5 6 0.02 0.04 0.00 0.02 0.05 -0.01 -0.05 -0.09 -0.07 6 6 -0.03 -0.07 0.03 -0.05 -0.10 0.02 -0.02 0.02 -0.09 7 6 0.01 0.04 -0.01 0.02 0.05 -0.01 0.02 -0.11 0.05 8 6 -0.03 -0.07 0.01 -0.04 -0.11 0.02 -0.00 0.04 0.04 9 6 0.02 0.03 -0.01 0.02 0.05 -0.01 -0.05 -0.06 0.05 10 1 0.10 0.25 -0.07 0.16 0.38 -0.10 0.07 0.08 -0.00 11 1 0.05 0.08 -0.02 0.07 0.15 -0.04 0.10 0.42 -0.10 12 1 0.12 0.30 -0.08 0.19 0.46 -0.11 0.16 0.22 -0.00 13 1 0.05 0.08 -0.01 0.06 0.14 -0.04 0.04 0.43 -0.15 14 1 0.10 0.25 -0.05 0.16 0.36 -0.08 0.05 0.06 -0.07 15 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 0.01 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 17 8 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.09 -0.06 -0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 19 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.04 -0.03 20 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.03 0.04 21 1 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.04 -0.00 0.08 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 23 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.01 24 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.04 -0.04 -0.03 25 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 26 6 0.03 -0.06 0.03 -0.03 0.04 -0.02 -0.08 -0.05 -0.04 27 6 -0.03 0.04 -0.02 0.02 -0.03 0.02 -0.07 -0.02 0.08 28 6 0.06 -0.09 0.05 -0.04 0.06 -0.03 -0.08 -0.01 0.09 29 6 -0.02 0.05 -0.02 0.02 -0.03 0.02 0.10 0.06 0.04 30 6 0.06 -0.09 0.05 -0.04 0.06 -0.04 0.03 -0.05 -0.11 31 6 -0.03 0.04 -0.03 0.02 -0.03 0.01 0.03 -0.05 -0.10 32 1 -0.20 0.31 -0.19 0.13 -0.20 0.12 0.04 0.06 -0.05 33 1 -0.08 0.11 -0.06 0.05 -0.08 0.04 -0.17 -0.03 -0.13 34 1 -0.25 0.39 -0.21 0.17 -0.25 0.14 0.03 0.16 -0.01 35 1 -0.08 0.12 -0.06 0.05 -0.08 0.04 -0.21 -0.02 -0.07 36 1 -0.21 0.33 -0.17 0.14 -0.21 0.11 -0.03 0.08 0.04 37 1 0.01 0.02 0.01 -0.01 -0.01 -0.00 0.11 -0.13 0.01 31 32 33 A A A Frequencies -- 752.6815 777.0144 810.0173 Red. masses -- 2.3628 2.3492 5.8497 Frc consts -- 0.7887 0.8357 2.2614 IR Inten -- 64.8304 21.4140 19.6528 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.15 -0.05 -0.04 -0.08 0.03 0.15 -0.16 2 6 0.01 0.01 -0.03 -0.03 -0.06 -0.03 -0.00 -0.02 0.02 3 1 0.03 0.05 -0.06 -0.01 -0.20 0.06 -0.08 -0.00 0.04 4 6 -0.00 0.00 -0.00 0.09 0.17 -0.04 -0.02 -0.03 0.01 5 6 -0.00 -0.00 -0.00 -0.03 -0.07 0.04 0.00 0.01 0.00 6 6 0.00 0.00 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 7 6 0.01 -0.00 0.00 -0.06 -0.10 0.02 0.01 0.01 -0.01 8 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 9 6 -0.01 0.00 0.01 -0.03 -0.08 0.01 0.00 0.01 0.01 10 1 -0.01 -0.00 0.01 0.00 0.02 -0.01 0.00 0.02 0.01 11 1 -0.02 -0.00 -0.00 0.22 0.45 -0.11 -0.03 -0.04 0.01 12 1 0.00 -0.02 -0.00 0.16 0.41 -0.11 -0.02 -0.05 0.01 13 1 -0.01 -0.01 -0.00 0.22 0.44 -0.09 -0.02 -0.05 0.00 14 1 0.00 -0.01 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 15 8 0.03 0.04 -0.05 -0.01 -0.03 0.04 0.08 -0.23 0.14 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.07 -0.09 0.06 17 8 -0.07 0.03 0.00 -0.01 0.02 0.01 0.09 0.33 -0.12 18 6 0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.04 0.02 0.13 19 1 -0.02 0.03 0.02 0.03 -0.02 -0.03 -0.13 0.09 0.18 20 1 0.01 0.03 -0.04 0.02 -0.02 -0.02 -0.15 0.11 0.20 21 1 0.04 -0.00 -0.08 -0.01 0.00 0.03 -0.01 0.00 -0.03 22 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.12 -0.12 -0.13 23 1 -0.00 0.01 0.00 0.02 0.01 0.02 -0.23 -0.08 -0.17 24 1 0.03 0.03 0.02 -0.01 -0.01 -0.01 -0.06 0.00 0.00 25 1 0.02 0.02 0.01 -0.00 -0.01 0.00 -0.29 -0.12 -0.22 26 6 0.06 -0.15 0.06 0.06 -0.02 0.04 0.04 -0.07 0.03 27 6 -0.06 0.08 -0.03 0.03 0.03 -0.05 -0.05 0.01 0.04 28 6 -0.01 -0.01 0.04 0.06 0.00 -0.05 -0.07 -0.01 0.03 29 6 -0.04 0.12 -0.03 -0.06 -0.01 -0.04 -0.00 0.05 -0.02 30 6 0.01 -0.05 -0.04 -0.00 0.04 0.08 0.00 -0.00 -0.03 31 6 -0.03 0.05 -0.10 -0.03 0.05 0.06 -0.01 0.01 -0.02 32 1 0.06 -0.08 -0.01 -0.03 0.01 0.04 -0.01 0.05 -0.02 33 1 0.19 -0.49 0.19 0.16 -0.01 0.12 0.07 -0.18 0.06 34 1 0.22 -0.29 0.21 0.02 -0.14 0.02 0.17 -0.19 0.08 35 1 0.24 -0.45 0.23 0.17 -0.05 0.07 0.01 -0.24 0.06 36 1 0.07 -0.06 0.04 0.00 -0.02 -0.03 -0.06 0.03 0.03 37 1 0.06 -0.00 0.16 -0.08 0.03 -0.07 0.16 0.07 -0.17 34 35 36 A A A Frequencies -- 831.2700 856.1468 858.9732 Red. masses -- 4.4799 1.2521 1.2493 Frc consts -- 1.8239 0.5407 0.5431 IR Inten -- 3.2175 0.1397 0.0893 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.21 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.08 -0.20 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 1 0.18 -0.19 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.00 4 6 0.02 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.02 -0.02 -0.07 0.01 0.03 -0.00 -0.02 -0.05 0.01 6 6 -0.03 -0.02 -0.09 0.02 0.03 -0.01 -0.03 -0.06 0.01 7 6 0.04 -0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.08 0.05 0.08 -0.01 -0.03 0.01 0.02 0.05 -0.01 9 6 -0.04 0.04 0.07 -0.02 -0.04 0.01 0.03 0.06 -0.02 10 1 -0.05 -0.04 0.08 0.10 0.23 -0.06 -0.17 -0.39 0.10 11 1 -0.13 0.17 -0.04 0.10 0.22 -0.06 -0.16 -0.37 0.10 12 1 0.12 0.13 -0.04 -0.00 -0.01 -0.00 0.01 0.03 -0.00 13 1 -0.09 0.15 -0.10 -0.09 -0.23 0.06 0.17 0.39 -0.09 14 1 -0.01 -0.05 -0.05 -0.10 -0.22 0.05 0.17 0.37 -0.08 15 8 0.20 -0.03 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.09 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 -0.13 0.15 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.02 0.03 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.06 0.04 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.00 20 1 -0.10 0.08 0.11 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 1 -0.02 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 22 6 -0.06 -0.02 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.10 -0.07 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.10 -0.08 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.08 0.10 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.03 -0.01 -0.01 0.03 -0.05 0.03 0.02 -0.03 0.02 28 6 0.03 0.00 -0.00 0.03 -0.05 0.03 0.02 -0.03 0.01 29 6 0.03 -0.06 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.01 -0.01 -0.00 -0.03 0.05 -0.03 -0.02 0.03 -0.02 31 6 0.01 -0.01 0.00 -0.03 0.05 -0.03 -0.02 0.03 -0.01 32 1 0.08 -0.11 0.06 0.20 -0.32 0.18 0.12 -0.18 0.11 33 1 -0.12 0.17 -0.10 0.20 -0.33 0.18 0.13 -0.20 0.11 34 1 -0.20 0.28 -0.12 0.01 -0.02 0.01 0.01 -0.02 0.01 35 1 -0.09 0.25 -0.10 -0.20 0.32 -0.17 -0.12 0.19 -0.10 36 1 0.09 -0.09 0.03 -0.22 0.34 -0.17 -0.13 0.20 -0.10 37 1 0.04 -0.28 0.21 0.00 0.01 0.00 0.00 -0.00 -0.01 37 38 39 A A A Frequencies -- 873.6977 893.1867 925.4682 Red. masses -- 2.7751 3.1070 1.5251 Frc consts -- 1.2481 1.4604 0.7696 IR Inten -- 37.8278 41.1000 3.3405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 -0.11 -0.12 -0.02 -0.03 0.00 2 6 0.12 0.04 0.06 0.12 0.04 0.15 -0.02 0.03 0.01 3 1 0.20 -0.00 0.06 0.29 -0.12 0.20 -0.01 0.01 0.02 4 6 -0.01 -0.07 0.03 0.03 -0.03 0.03 -0.00 0.01 -0.00 5 6 -0.01 -0.02 -0.05 -0.00 -0.03 -0.09 -0.01 -0.02 0.00 6 6 -0.03 -0.00 -0.07 -0.04 0.00 -0.10 0.00 0.00 0.01 7 6 0.04 0.04 0.00 0.03 0.02 0.02 0.01 0.02 -0.00 8 6 -0.04 0.03 0.04 -0.04 0.03 0.04 0.01 -0.00 -0.01 9 6 -0.02 0.01 0.03 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 10 1 0.05 0.16 -0.01 0.05 0.13 -0.03 0.04 0.09 -0.03 11 1 -0.14 -0.07 0.03 -0.08 0.01 0.02 0.01 -0.03 0.01 12 1 -0.08 -0.22 0.08 -0.04 -0.12 0.10 -0.05 -0.10 0.03 13 1 -0.14 -0.05 -0.03 -0.19 -0.00 -0.06 0.00 -0.00 0.01 14 1 0.06 0.14 -0.10 0.02 0.06 -0.13 0.04 0.09 -0.02 15 8 0.09 -0.10 0.05 -0.08 0.09 -0.10 -0.01 0.01 -0.01 16 6 -0.01 0.15 -0.06 -0.03 -0.12 0.03 0.04 0.03 0.09 17 8 -0.05 -0.10 0.03 0.00 0.10 0.01 0.01 0.01 0.00 18 6 -0.01 0.07 -0.01 -0.01 -0.07 0.01 0.12 0.00 -0.03 19 1 0.16 -0.17 -0.27 -0.16 0.19 0.31 -0.02 -0.10 -0.34 20 1 -0.02 -0.11 0.12 0.06 0.10 -0.18 -0.27 0.11 0.33 21 1 -0.15 0.01 0.30 0.15 0.02 -0.26 0.03 -0.19 -0.38 22 6 -0.03 0.04 -0.04 0.04 -0.01 0.06 -0.11 -0.03 0.00 23 1 0.14 0.03 0.12 -0.08 -0.02 -0.07 -0.11 -0.19 -0.31 24 1 -0.17 -0.15 -0.14 0.14 0.12 0.12 -0.10 -0.12 -0.31 25 1 0.00 -0.08 0.02 0.06 0.08 0.04 0.29 0.13 0.15 26 6 0.03 -0.07 0.03 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 27 6 0.03 -0.01 -0.01 0.02 -0.00 0.00 -0.00 0.01 -0.01 28 6 0.03 0.02 -0.03 0.04 0.01 -0.03 0.01 0.00 -0.01 29 6 -0.04 0.03 -0.03 -0.02 0.00 -0.03 0.01 -0.01 0.00 30 6 0.00 0.03 0.04 0.00 0.05 0.07 0.00 0.01 0.01 31 6 -0.00 0.00 0.04 -0.02 0.01 0.07 -0.01 0.01 0.00 32 1 -0.11 0.16 -0.04 -0.06 0.09 0.04 0.04 -0.06 0.05 33 1 0.10 -0.03 0.08 0.13 0.05 0.08 0.01 0.02 0.01 34 1 0.13 -0.23 0.10 0.07 -0.12 0.00 -0.04 0.07 -0.04 35 1 0.12 -0.07 0.06 0.06 0.01 -0.00 0.01 0.02 -0.01 36 1 -0.07 0.15 -0.10 -0.05 0.10 -0.05 0.05 -0.06 0.03 37 1 -0.23 0.06 -0.07 -0.03 -0.34 -0.13 -0.02 -0.05 -0.00 40 41 42 A A A Frequencies -- 928.3737 943.7029 969.0365 Red. masses -- 1.4887 1.6780 2.2635 Frc consts -- 0.7560 0.8805 1.2523 IR Inten -- 1.1956 3.6703 5.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.02 -0.03 0.07 -0.11 -0.04 0.04 2 6 0.01 -0.05 0.04 -0.05 -0.04 -0.03 -0.07 0.07 0.08 3 1 0.02 -0.03 0.02 -0.08 -0.02 -0.04 -0.09 0.11 0.05 4 6 -0.00 -0.03 0.01 0.01 0.07 -0.03 -0.04 0.00 0.00 5 6 0.03 0.06 -0.03 -0.03 -0.05 0.03 0.00 0.01 0.01 6 6 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.01 0.01 0.02 7 6 -0.02 -0.06 0.02 0.02 0.06 -0.02 -0.00 -0.01 0.01 8 6 -0.01 -0.01 0.01 0.02 0.00 -0.01 0.03 -0.02 -0.02 9 6 0.02 0.07 -0.02 -0.03 -0.07 0.01 0.00 0.00 -0.03 10 1 -0.16 -0.36 0.10 0.15 0.34 -0.10 -0.03 -0.06 -0.01 11 1 0.02 0.09 -0.02 0.00 -0.05 0.00 0.07 -0.01 -0.00 12 1 0.17 0.37 -0.08 -0.14 -0.33 0.06 0.02 0.05 0.03 13 1 -0.03 -0.00 -0.01 0.06 0.04 0.01 -0.01 -0.04 0.03 14 1 -0.16 -0.34 0.06 0.14 0.32 -0.04 0.00 -0.02 0.03 15 8 -0.01 0.03 -0.03 0.00 0.01 -0.01 -0.02 0.03 -0.07 16 6 0.02 0.01 0.02 0.01 -0.00 0.00 0.16 0.01 -0.03 17 8 0.00 -0.02 0.00 0.01 0.01 -0.01 0.02 -0.04 -0.02 18 6 0.03 -0.00 0.00 0.00 -0.01 0.01 0.03 0.03 0.11 19 1 -0.02 -0.02 -0.07 -0.03 0.02 0.03 -0.09 0.02 -0.03 20 1 -0.09 0.04 0.10 -0.01 0.02 0.01 -0.25 0.14 0.35 21 1 0.01 -0.05 -0.12 0.02 -0.00 -0.04 -0.01 -0.06 -0.12 22 6 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.05 -0.04 -0.12 23 1 -0.02 -0.05 -0.07 -0.01 0.01 0.01 0.02 0.15 0.23 24 1 -0.02 -0.03 -0.08 0.01 0.01 0.02 0.02 0.07 0.25 25 1 0.07 0.03 0.04 -0.04 -0.02 -0.03 -0.49 -0.26 -0.33 26 6 -0.01 0.04 -0.01 -0.04 0.07 -0.03 -0.03 -0.04 -0.00 27 6 0.03 -0.05 0.03 0.04 -0.07 0.03 0.01 0.00 -0.03 28 6 -0.02 0.01 0.00 -0.00 0.01 -0.00 0.05 0.01 -0.03 29 6 -0.03 0.05 -0.02 -0.03 0.06 -0.02 0.00 0.00 0.01 30 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.04 31 6 0.03 -0.05 0.02 0.04 -0.06 0.03 -0.02 0.01 0.02 32 1 -0.17 0.26 -0.17 -0.19 0.29 -0.18 0.01 -0.01 0.06 33 1 -0.02 -0.01 -0.01 -0.04 0.02 -0.03 0.02 0.03 0.04 34 1 0.19 -0.28 0.16 0.20 -0.31 0.18 -0.02 0.03 0.01 35 1 0.02 -0.06 0.02 0.01 -0.02 0.01 0.07 0.04 -0.00 36 1 -0.18 0.27 -0.14 -0.21 0.32 -0.17 0.03 -0.03 -0.02 37 1 -0.01 0.03 0.01 0.06 -0.07 0.06 -0.12 -0.17 0.04 43 44 45 A A A Frequencies -- 980.4080 985.8605 987.7309 Red. masses -- 3.3214 1.3843 1.3855 Frc consts -- 1.8810 0.7927 0.7964 IR Inten -- 9.3060 0.0567 0.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.22 0.02 -0.00 0.01 0.00 -0.00 0.02 0.00 2 6 0.07 -0.22 0.06 0.00 -0.01 0.00 0.00 -0.02 0.00 3 1 0.14 -0.35 0.13 0.01 -0.02 0.01 0.01 -0.03 0.00 4 6 0.10 0.04 0.02 0.01 0.00 0.00 0.01 0.01 0.00 5 6 0.01 -0.03 -0.05 -0.01 -0.02 0.00 -0.03 -0.08 0.02 6 6 -0.04 -0.04 -0.07 0.00 0.01 -0.01 0.02 0.06 -0.02 7 6 -0.00 0.04 -0.00 0.00 0.01 -0.00 0.01 0.03 -0.01 8 6 -0.05 0.04 0.04 -0.01 -0.02 0.01 -0.04 -0.09 0.03 9 6 -0.02 -0.05 0.04 0.01 0.02 -0.00 0.03 0.07 -0.02 10 1 0.10 0.26 -0.04 -0.04 -0.08 0.02 -0.17 -0.40 0.11 11 1 -0.09 0.00 0.04 0.05 0.12 -0.03 0.22 0.50 -0.12 12 1 -0.11 -0.18 0.06 -0.02 -0.04 0.01 -0.07 -0.15 0.04 13 1 -0.00 0.23 -0.12 -0.04 -0.07 0.01 -0.15 -0.33 0.07 14 1 0.01 0.01 -0.08 0.05 0.11 -0.03 0.20 0.43 -0.09 15 8 -0.11 0.08 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 16 6 0.07 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 0.02 -0.08 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 18 6 0.02 0.00 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.07 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.13 0.08 0.16 -0.01 0.00 0.01 -0.00 0.00 0.00 21 1 0.02 -0.05 -0.13 0.00 -0.00 -0.01 0.00 -0.00 -0.01 22 6 0.01 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.04 0.04 0.08 0.01 0.00 0.01 0.00 -0.00 0.00 24 1 -0.01 -0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.09 -0.07 -0.06 -0.00 -0.01 -0.00 0.01 0.00 0.00 26 6 0.07 0.02 0.05 0.00 0.01 0.00 0.01 0.00 0.00 27 6 -0.01 0.02 0.01 -0.04 0.07 -0.03 0.01 -0.02 0.01 28 6 -0.06 0.00 0.02 0.04 -0.08 0.04 -0.02 0.02 -0.01 29 6 0.00 -0.03 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.00 30 6 -0.01 -0.03 -0.07 -0.04 0.06 -0.04 0.01 -0.02 -0.00 31 6 0.02 0.02 -0.06 0.04 -0.07 0.04 -0.01 0.02 -0.01 32 1 0.09 -0.12 -0.01 -0.23 0.35 -0.22 0.06 -0.09 0.05 33 1 -0.04 -0.12 -0.04 0.21 -0.33 0.18 -0.05 0.06 -0.04 34 1 -0.13 0.15 -0.05 0.04 -0.06 0.03 -0.03 0.03 -0.01 35 1 0.01 -0.12 0.07 -0.27 0.40 -0.21 0.06 -0.11 0.06 36 1 0.00 -0.06 0.05 0.23 -0.36 0.19 -0.06 0.09 -0.04 37 1 -0.09 0.46 0.03 -0.01 0.03 0.00 -0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1003.6317 1005.8496 1007.3416 Red. masses -- 1.3113 1.3230 1.3521 Frc consts -- 0.7782 0.7886 0.8084 IR Inten -- 1.3629 0.8297 3.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 2 6 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.00 3 1 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.04 0.03 0.01 4 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 5 6 -0.01 -0.00 0.01 0.01 0.05 -0.00 -0.00 0.02 0.01 6 6 0.01 0.01 0.00 -0.04 -0.08 0.03 -0.00 -0.01 0.01 7 6 -0.00 -0.02 0.00 0.05 0.08 -0.02 0.02 0.01 -0.00 8 6 0.01 0.01 -0.01 -0.02 -0.06 0.01 0.00 -0.02 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.00 -0.01 10 1 0.01 0.03 -0.01 -0.08 -0.16 0.03 -0.02 -0.04 -0.00 11 1 -0.03 -0.07 0.01 0.16 0.36 -0.10 0.04 0.06 -0.02 12 1 0.04 0.08 -0.02 -0.19 -0.48 0.12 -0.02 -0.09 0.02 13 1 -0.03 -0.08 0.02 0.21 0.50 -0.11 0.05 0.09 -0.01 14 1 0.02 0.05 -0.00 -0.16 -0.31 0.07 -0.04 -0.06 0.03 15 8 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.01 0.02 16 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.02 18 6 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.09 0.03 19 1 -0.01 0.01 0.02 0.04 -0.03 -0.05 -0.21 0.19 0.30 20 1 0.01 0.01 -0.02 0.01 -0.03 0.01 -0.01 0.16 -0.11 21 1 0.01 0.00 -0.02 -0.03 0.01 0.07 0.18 -0.01 -0.34 22 6 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.03 0.12 -0.04 23 1 0.03 0.00 0.02 -0.07 -0.02 -0.06 0.38 0.08 0.31 24 1 -0.02 -0.02 -0.02 0.06 0.06 0.04 -0.34 -0.31 -0.25 25 1 0.01 -0.01 0.01 -0.01 0.04 -0.02 0.08 -0.18 0.11 26 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.01 -0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 28 6 -0.03 0.06 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.00 29 6 0.06 -0.06 0.04 0.01 -0.01 0.01 -0.01 -0.00 -0.00 30 6 -0.05 0.07 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 31 6 0.02 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.01 32 1 -0.17 0.23 -0.14 -0.04 0.04 -0.02 0.02 -0.02 0.01 33 1 0.26 -0.41 0.23 0.05 -0.06 0.04 -0.01 0.02 -0.01 34 1 -0.26 0.43 -0.22 -0.03 0.07 -0.04 0.01 -0.02 0.00 35 1 0.22 -0.35 0.17 0.04 -0.06 0.02 -0.01 0.01 -0.01 36 1 -0.11 0.17 -0.09 -0.02 0.03 -0.02 0.00 -0.01 0.01 37 1 0.01 -0.03 0.00 0.01 -0.04 -0.01 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 1019.1535 1020.4823 1038.1841 Red. masses -- 6.1527 6.0920 4.3072 Frc consts -- 3.7652 3.7379 2.7352 IR Inten -- 0.0882 1.1370 64.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.02 -0.02 -0.05 0.00 0.20 0.00 -0.15 2 6 0.00 0.00 0.03 -0.04 0.05 -0.01 -0.11 -0.01 0.15 3 1 0.01 -0.01 0.04 -0.04 0.07 -0.03 -0.11 -0.03 0.15 4 6 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.04 0.04 0.00 5 6 -0.12 0.08 0.13 0.20 -0.13 -0.22 0.01 -0.03 -0.05 6 6 -0.01 0.00 -0.01 0.01 -0.01 0.05 -0.00 0.02 0.08 7 6 0.19 -0.07 0.06 -0.30 0.12 -0.09 0.02 -0.00 0.02 8 6 -0.00 0.01 0.00 0.03 -0.03 -0.03 0.06 -0.05 -0.09 9 6 -0.07 -0.02 -0.19 0.11 0.04 0.31 -0.03 0.00 0.02 10 1 -0.07 -0.01 -0.20 0.07 -0.01 0.34 -0.14 0.13 0.04 11 1 -0.02 -0.02 -0.01 0.07 0.03 -0.01 0.01 -0.06 -0.14 12 1 0.20 -0.05 0.07 -0.34 0.07 -0.08 0.02 0.03 0.10 13 1 -0.05 -0.00 0.01 0.07 0.04 0.01 -0.15 0.06 0.13 14 1 -0.11 0.11 0.13 0.17 -0.21 -0.21 -0.02 0.06 -0.13 15 8 0.01 -0.00 -0.02 0.02 -0.01 -0.00 0.06 -0.02 -0.07 16 6 0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 0.07 -0.05 17 8 -0.02 -0.00 0.02 0.00 0.00 -0.00 -0.16 -0.04 0.10 18 6 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 19 1 0.02 -0.03 -0.06 -0.01 0.00 -0.00 -0.07 0.04 0.02 20 1 -0.01 -0.01 0.03 -0.00 0.01 -0.00 -0.07 0.09 0.06 21 1 -0.03 -0.00 0.04 0.01 -0.00 -0.02 0.04 -0.01 -0.12 22 6 0.00 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.00 23 1 -0.05 -0.01 -0.03 0.02 0.01 0.03 -0.05 0.02 -0.01 24 1 0.05 0.04 0.04 -0.01 -0.01 0.00 0.07 0.07 0.06 25 1 -0.02 0.02 -0.02 -0.03 -0.02 -0.02 -0.06 0.02 -0.06 26 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.08 0.04 0.01 27 6 -0.01 0.15 0.30 -0.01 0.08 0.18 0.06 0.02 -0.03 28 6 0.02 0.01 -0.02 0.03 0.01 -0.02 -0.15 -0.02 0.15 29 6 -0.24 -0.22 -0.10 -0.14 -0.13 -0.06 -0.04 -0.05 -0.04 30 6 -0.00 0.02 0.02 -0.01 0.02 0.03 0.06 -0.04 -0.15 31 6 0.26 0.06 -0.19 0.16 0.03 -0.11 -0.04 0.02 0.08 32 1 0.23 0.07 -0.24 0.11 0.08 -0.17 0.04 0.14 0.21 33 1 0.06 -0.00 0.03 0.04 -0.02 0.05 0.32 0.07 -0.20 34 1 -0.26 -0.20 -0.13 -0.17 -0.10 -0.08 -0.00 -0.06 -0.15 35 1 0.03 -0.01 0.02 0.04 -0.02 0.00 -0.09 0.08 0.28 36 1 -0.04 0.16 0.31 -0.05 0.11 0.17 0.30 0.16 -0.07 37 1 0.01 -0.04 -0.02 0.02 -0.09 0.00 0.12 -0.00 -0.13 52 53 54 A A A Frequencies -- 1046.8730 1053.4490 1055.7376 Red. masses -- 2.7610 2.5114 3.1421 Frc consts -- 1.7828 1.6421 2.0634 IR Inten -- 155.3625 45.1877 167.7885 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 -0.02 0.16 0.01 -0.09 -0.08 0.08 0.01 2 6 0.05 0.06 -0.11 -0.05 -0.01 0.05 -0.16 -0.03 0.17 3 1 -0.03 0.05 -0.07 -0.08 -0.00 0.05 -0.11 0.04 0.09 4 6 0.02 -0.02 -0.01 -0.00 0.02 -0.00 -0.04 0.04 0.01 5 6 0.01 0.03 0.08 0.01 -0.01 0.02 0.05 -0.01 0.06 6 6 0.01 -0.04 -0.14 0.00 -0.01 -0.04 0.00 -0.03 -0.13 7 6 -0.09 0.03 -0.04 -0.03 0.01 -0.00 -0.09 0.04 0.00 8 6 -0.06 0.06 0.15 0.00 0.01 0.03 0.02 0.02 0.09 9 6 0.05 -0.02 -0.04 0.01 -0.01 -0.02 0.01 -0.04 -0.08 10 1 0.30 -0.21 -0.09 0.08 -0.02 -0.04 0.18 -0.06 -0.13 11 1 0.12 0.05 0.34 0.08 -0.01 0.12 0.29 -0.04 0.37 12 1 -0.09 -0.00 -0.10 -0.04 0.02 0.03 -0.13 0.09 0.14 13 1 0.32 -0.16 -0.24 0.07 -0.05 -0.06 0.21 -0.13 -0.19 14 1 0.16 -0.07 0.27 0.10 0.01 0.09 0.32 -0.04 0.33 15 8 -0.09 -0.00 0.07 0.00 -0.01 -0.01 0.15 -0.01 -0.12 16 6 0.05 0.01 0.01 0.02 0.05 -0.03 -0.06 0.01 -0.02 17 8 -0.08 0.01 0.03 -0.12 -0.02 0.07 0.09 -0.02 -0.03 18 6 0.03 0.00 0.01 0.02 -0.00 0.01 -0.05 -0.00 -0.01 19 1 -0.02 -0.01 -0.05 -0.04 0.02 -0.01 0.01 0.02 0.08 20 1 -0.07 0.04 0.10 -0.06 0.06 0.07 0.09 -0.04 -0.13 21 1 0.02 -0.04 -0.10 0.03 -0.02 -0.10 -0.02 0.06 0.12 22 6 0.02 -0.00 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.05 23 1 0.03 0.05 0.09 -0.02 0.03 0.02 -0.04 -0.07 -0.11 24 1 -0.01 -0.00 0.06 0.04 0.04 0.05 0.02 0.00 -0.08 25 1 -0.15 -0.10 -0.10 -0.07 -0.01 -0.06 0.18 0.12 0.12 26 6 0.00 0.02 -0.01 0.04 0.02 -0.00 0.00 -0.02 0.01 27 6 0.04 0.01 -0.01 -0.05 0.00 0.07 -0.00 0.00 -0.02 28 6 -0.06 0.00 0.07 0.03 -0.03 -0.10 0.00 0.01 0.01 29 6 -0.04 -0.04 -0.03 0.09 0.07 0.02 -0.01 -0.01 0.01 30 6 0.03 -0.01 -0.06 -0.05 0.03 0.12 0.00 -0.01 -0.02 31 6 -0.00 0.01 0.04 -0.02 -0.04 -0.07 0.00 0.01 0.00 32 1 0.01 0.14 0.10 -0.16 -0.31 -0.34 0.06 0.03 0.08 33 1 0.20 0.05 -0.09 -0.31 -0.09 0.17 0.02 0.00 -0.03 34 1 -0.03 -0.04 -0.07 0.16 0.05 -0.07 -0.04 0.00 0.05 35 1 0.00 0.07 0.17 -0.12 -0.28 -0.38 0.03 0.05 0.05 36 1 0.16 0.13 -0.06 -0.26 -0.11 0.11 0.03 -0.04 -0.00 37 1 0.01 -0.02 -0.01 0.12 0.08 -0.07 0.02 -0.08 -0.01 55 56 57 A A A Frequencies -- 1103.0672 1105.1179 1176.3720 Red. masses -- 1.6403 1.6717 2.1027 Frc consts -- 1.1759 1.2029 1.7144 IR Inten -- 13.0510 15.2560 70.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.06 0.01 -0.03 0.01 -0.02 0.00 0.03 2 6 -0.00 0.01 0.01 0.03 0.00 -0.08 0.01 0.01 -0.02 3 1 -0.01 -0.01 0.03 0.07 -0.05 -0.05 0.02 0.12 -0.11 4 6 0.00 -0.00 -0.00 -0.02 0.01 0.05 0.01 -0.01 -0.00 5 6 -0.01 0.00 0.00 0.10 -0.04 -0.01 0.01 -0.00 0.01 6 6 0.00 -0.00 0.00 -0.04 0.00 -0.06 -0.01 0.00 -0.01 7 6 -0.00 -0.00 -0.00 -0.01 0.02 0.08 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.06 -0.04 -0.04 0.00 0.00 0.01 9 6 0.00 -0.00 0.00 -0.09 0.03 -0.06 -0.01 0.01 0.00 10 1 0.02 -0.01 -0.00 -0.44 0.19 0.02 -0.09 0.04 0.02 11 1 -0.01 0.00 -0.00 0.21 -0.07 0.10 0.04 -0.01 0.04 12 1 0.00 -0.01 -0.02 -0.09 0.17 0.52 0.01 -0.01 -0.02 13 1 0.02 -0.01 -0.00 -0.26 0.12 -0.01 -0.04 0.02 0.00 14 1 -0.02 0.01 -0.02 0.38 -0.13 0.28 0.01 -0.00 0.01 15 8 -0.01 -0.01 0.00 -0.02 0.00 0.03 -0.01 -0.03 0.05 16 6 0.00 0.02 -0.01 0.01 -0.01 0.02 0.00 0.23 -0.07 17 8 -0.03 -0.00 0.02 -0.01 0.01 -0.00 0.04 -0.04 -0.02 18 6 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.12 0.04 19 1 -0.03 0.02 0.02 0.02 -0.02 -0.03 -0.23 0.18 0.32 20 1 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.02 0.22 -0.21 21 1 0.03 -0.00 -0.05 -0.01 -0.00 0.02 0.24 0.06 -0.27 22 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.10 0.04 23 1 -0.03 -0.00 -0.02 0.03 0.01 0.03 -0.30 -0.07 -0.23 24 1 0.02 0.02 0.02 -0.03 -0.02 -0.00 0.23 0.18 0.06 25 1 -0.02 0.01 -0.02 -0.03 -0.04 -0.01 -0.03 0.23 -0.08 26 6 -0.03 0.00 0.04 -0.01 0.01 -0.00 -0.04 -0.03 -0.01 27 6 -0.06 -0.07 -0.06 -0.00 -0.01 -0.00 0.01 0.01 -0.00 28 6 0.07 0.02 -0.04 0.00 0.00 -0.00 0.01 0.00 -0.01 29 6 -0.04 0.02 0.08 -0.00 0.00 0.00 -0.00 -0.01 -0.01 30 6 -0.02 -0.04 -0.06 -0.00 -0.00 -0.01 0.00 0.01 0.02 31 6 0.10 0.06 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 32 1 0.25 0.34 0.27 0.00 0.03 -0.00 0.02 0.05 0.05 33 1 -0.24 -0.17 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.02 34 1 -0.26 0.09 0.47 -0.01 0.00 0.03 0.02 -0.01 -0.05 35 1 0.16 0.15 0.09 0.01 0.01 0.01 0.01 -0.01 -0.02 36 1 -0.40 -0.26 0.00 -0.03 -0.00 -0.01 0.13 0.07 -0.03 37 1 0.08 0.04 -0.05 -0.00 0.06 0.01 -0.22 0.26 0.05 58 59 60 A A A Frequencies -- 1178.8295 1179.2977 1196.5178 Red. masses -- 1.1327 1.1328 1.1616 Frc consts -- 0.9274 0.9282 0.9798 IR Inten -- 0.3031 0.6116 3.7952 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 0.01 0.02 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 3 1 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.02 -0.01 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.05 -0.02 -0.01 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.01 0.02 0.07 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.04 0.01 -0.04 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.14 -0.08 -0.04 -0.02 0.01 0.01 11 1 0.02 -0.00 0.02 -0.33 0.06 -0.34 0.01 -0.00 0.01 12 1 0.01 -0.01 -0.04 -0.12 0.20 0.63 -0.00 0.00 0.00 13 1 -0.02 0.01 0.01 0.43 -0.21 -0.11 0.02 -0.01 -0.00 14 1 0.00 -0.00 0.01 -0.12 0.03 -0.13 -0.01 0.00 -0.01 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 0.01 17 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 19 1 -0.01 0.00 0.00 -0.01 0.01 0.02 0.02 -0.02 -0.02 20 1 -0.01 0.01 0.01 0.00 0.01 -0.01 0.02 -0.03 -0.01 21 1 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.03 22 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 23 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.01 24 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.02 25 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.01 26 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.03 -0.01 27 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.05 0.03 -0.01 28 6 -0.02 -0.03 -0.03 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 29 6 -0.04 0.01 0.06 -0.00 0.00 0.00 -0.01 -0.01 0.00 30 6 0.05 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.02 31 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.03 0.03 32 1 -0.07 -0.13 -0.14 -0.00 -0.01 -0.01 0.19 0.33 0.35 33 1 0.44 0.23 -0.09 0.02 0.01 -0.00 -0.36 -0.19 0.09 34 1 -0.33 0.10 0.58 -0.02 0.01 0.03 -0.01 -0.00 0.01 35 1 -0.18 -0.28 -0.31 -0.01 -0.02 -0.02 -0.18 -0.30 -0.34 36 1 0.13 0.07 -0.03 0.02 0.01 -0.00 0.47 0.25 -0.09 37 1 0.01 0.01 -0.00 -0.01 0.02 0.00 0.06 -0.02 -0.00 61 62 63 A A A Frequencies -- 1199.6383 1215.8587 1220.3766 Red. masses -- 1.1434 2.7710 2.9016 Frc consts -- 0.9695 2.4135 2.5461 IR Inten -- 1.9360 29.2326 143.9830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.08 -0.09 -0.00 0.09 0.07 -0.00 2 6 0.01 -0.01 0.01 0.01 0.05 -0.00 -0.03 -0.03 0.03 3 1 0.02 0.02 -0.02 0.10 -0.25 0.17 -0.24 0.17 -0.03 4 6 -0.02 0.01 -0.01 -0.05 0.01 0.01 0.07 -0.01 0.00 5 6 0.04 -0.01 0.04 -0.01 0.00 -0.01 0.01 -0.01 0.01 6 6 -0.04 0.02 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 7 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 8 6 -0.03 0.00 -0.04 0.01 -0.01 -0.01 -0.01 0.01 0.01 9 6 0.05 -0.03 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 10 1 0.45 -0.22 -0.12 0.11 -0.07 -0.04 -0.10 0.07 0.04 11 1 -0.34 0.06 -0.35 0.04 -0.01 0.02 -0.04 0.02 -0.02 12 1 -0.01 0.00 -0.00 0.00 -0.01 -0.04 0.00 0.00 0.01 13 1 -0.40 0.20 0.11 0.01 -0.00 0.01 -0.02 0.01 -0.01 14 1 0.36 -0.08 0.37 0.00 -0.01 0.01 -0.04 0.02 -0.05 15 8 -0.00 0.00 0.00 -0.01 -0.00 -0.03 -0.04 0.02 -0.04 16 6 0.01 0.01 -0.01 0.15 0.08 0.14 0.23 0.04 0.16 17 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.02 0.01 18 6 -0.00 -0.00 0.00 -0.08 -0.03 -0.05 -0.10 -0.02 -0.07 19 1 -0.00 0.01 0.02 0.13 -0.00 0.18 0.21 -0.03 0.18 20 1 0.00 0.00 -0.01 0.22 -0.11 -0.32 0.26 -0.18 -0.34 21 1 0.00 0.01 0.00 0.08 0.16 0.11 0.05 0.20 0.22 22 6 -0.00 -0.00 0.00 -0.04 -0.02 -0.03 -0.06 0.01 -0.03 23 1 -0.01 -0.01 -0.01 -0.07 -0.05 -0.11 -0.01 -0.08 -0.12 24 1 0.00 0.00 -0.01 -0.07 -0.07 -0.09 -0.14 -0.14 -0.19 25 1 0.01 0.01 0.00 -0.08 -0.05 -0.05 -0.03 -0.08 0.00 26 6 -0.01 -0.01 -0.00 0.19 0.14 0.04 -0.14 -0.11 -0.04 27 6 0.00 0.00 -0.00 0.01 0.02 0.02 -0.02 -0.02 -0.01 28 6 0.00 0.00 -0.00 -0.06 -0.03 0.03 0.05 0.03 -0.02 29 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 30 6 0.00 0.00 0.00 -0.04 -0.05 -0.06 0.03 0.05 0.05 31 6 -0.00 0.00 0.00 0.03 0.03 0.04 -0.03 -0.03 -0.03 32 1 0.01 0.02 0.02 -0.03 -0.06 -0.07 0.01 0.00 0.03 33 1 -0.00 0.00 0.00 -0.21 -0.14 -0.03 0.25 0.16 0.01 34 1 -0.00 -0.00 0.00 -0.02 0.02 0.05 0.00 -0.01 -0.02 35 1 0.00 -0.00 -0.01 -0.19 -0.21 -0.18 0.16 0.18 0.16 36 1 0.03 0.01 -0.01 -0.21 -0.08 0.06 0.08 0.02 -0.03 37 1 0.01 -0.01 -0.00 -0.40 -0.13 0.01 0.19 0.07 0.00 64 65 66 A A A Frequencies -- 1231.5683 1268.3882 1281.0760 Red. masses -- 2.9892 2.2712 1.6691 Frc consts -- 2.6713 2.1528 1.6140 IR Inten -- 70.0957 92.1758 25.4272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 0.03 -0.03 0.00 0.02 -0.09 0.02 2 6 -0.14 0.06 -0.02 -0.02 0.02 0.02 -0.05 0.09 0.00 3 1 -0.53 0.21 0.01 0.30 -0.25 0.08 -0.15 -0.40 0.39 4 6 0.29 -0.11 0.03 -0.03 0.02 0.07 0.02 -0.02 0.05 5 6 0.06 -0.01 0.06 -0.02 0.00 -0.03 -0.00 0.00 -0.01 6 6 -0.08 0.02 -0.08 0.02 -0.01 -0.01 0.01 -0.01 -0.01 7 6 0.02 -0.01 -0.01 -0.00 0.01 0.02 -0.00 0.00 0.01 8 6 -0.07 0.04 0.05 -0.01 -0.00 -0.03 -0.01 0.01 -0.01 9 6 0.02 -0.01 0.02 0.02 -0.01 -0.03 0.02 -0.01 -0.01 10 1 -0.32 0.16 0.13 0.15 -0.09 -0.06 0.03 -0.04 -0.01 11 1 -0.33 0.09 -0.20 0.08 -0.02 0.06 -0.00 0.00 0.01 12 1 0.00 0.01 0.07 0.01 -0.02 -0.06 0.00 -0.01 -0.03 13 1 -0.28 0.11 -0.03 -0.08 0.04 0.02 -0.08 0.03 0.01 14 1 -0.09 0.01 -0.11 -0.05 0.00 -0.07 -0.05 -0.00 -0.05 15 8 0.03 -0.01 -0.03 0.03 -0.01 -0.03 0.00 -0.02 -0.01 16 6 -0.08 0.01 0.06 -0.15 0.06 0.21 0.08 -0.06 -0.11 17 8 0.03 -0.01 -0.01 0.03 -0.00 -0.02 0.00 0.03 -0.01 18 6 0.02 -0.00 -0.01 0.03 -0.01 -0.04 -0.02 0.02 0.02 19 1 -0.00 -0.02 -0.08 0.06 -0.09 -0.18 -0.02 0.05 0.08 20 1 0.00 0.01 0.00 0.10 -0.04 -0.12 -0.06 -0.01 0.09 21 1 0.01 -0.04 -0.08 0.04 -0.05 -0.19 -0.05 0.02 0.13 22 6 0.03 -0.00 -0.02 0.06 -0.02 -0.08 -0.03 0.02 0.04 23 1 -0.01 0.06 0.06 -0.09 0.17 0.16 0.08 -0.08 -0.05 24 1 -0.00 -0.00 0.08 -0.06 -0.03 0.25 0.02 0.01 -0.12 25 1 -0.10 -0.05 -0.07 -0.24 -0.15 -0.19 0.13 0.05 0.11 26 6 0.06 0.05 0.01 -0.07 -0.00 0.03 -0.06 0.03 0.04 27 6 0.01 0.01 0.00 0.02 -0.00 -0.02 0.02 0.00 -0.01 28 6 -0.02 -0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.02 -0.02 29 6 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 30 6 -0.01 -0.02 -0.02 0.02 0.02 0.01 0.03 0.01 -0.01 31 6 0.01 0.01 0.02 -0.01 -0.02 -0.03 0.00 -0.02 -0.02 32 1 -0.01 -0.02 -0.02 -0.01 -0.00 -0.02 -0.03 -0.03 -0.06 33 1 -0.08 -0.05 -0.01 -0.03 -0.01 0.01 -0.08 -0.04 0.01 34 1 -0.00 0.01 0.01 0.02 -0.01 -0.04 0.02 -0.01 -0.04 35 1 -0.06 -0.07 -0.06 0.05 0.07 0.06 0.04 0.06 0.05 36 1 -0.06 -0.02 0.01 0.13 0.07 -0.05 0.11 0.08 -0.05 37 1 -0.02 -0.04 -0.02 0.09 0.52 0.02 -0.10 0.65 0.06 67 68 69 A A A Frequencies -- 1304.4581 1320.6060 1340.2978 Red. masses -- 1.8374 3.7242 1.8267 Frc consts -- 1.8421 3.8267 1.9334 IR Inten -- 2.3540 3.2971 10.6087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.03 -0.01 0.03 0.01 0.02 -0.06 -0.04 2 6 0.01 0.02 -0.04 -0.11 0.01 -0.07 -0.02 -0.06 0.06 3 1 0.06 -0.14 0.05 0.26 0.13 -0.30 0.14 0.60 -0.46 4 6 0.00 -0.01 0.00 0.03 0.05 0.28 0.00 0.02 0.01 5 6 0.00 -0.00 0.00 -0.07 0.01 -0.10 -0.02 0.00 -0.01 6 6 -0.00 0.00 -0.00 0.13 -0.08 -0.08 0.02 -0.01 -0.00 7 6 0.00 -0.00 -0.00 -0.02 0.04 0.14 -0.00 0.01 0.02 8 6 -0.00 0.00 0.00 -0.13 0.03 -0.12 -0.01 0.00 -0.01 9 6 -0.00 0.00 -0.00 0.14 -0.08 -0.06 0.02 -0.01 -0.00 10 1 -0.01 0.00 0.00 0.04 -0.03 -0.03 -0.03 0.03 0.01 11 1 -0.01 0.00 -0.00 0.19 -0.03 0.20 0.01 0.00 0.01 12 1 -0.00 0.00 0.01 0.03 -0.05 -0.14 0.01 -0.01 -0.03 13 1 -0.01 0.00 -0.00 -0.41 0.19 0.06 -0.01 0.00 0.00 14 1 -0.01 -0.00 -0.01 -0.18 0.02 -0.21 0.02 0.00 0.01 15 8 -0.01 -0.00 0.01 0.01 -0.00 0.04 -0.00 0.02 0.01 16 6 0.02 0.04 -0.01 0.05 0.00 -0.06 0.02 -0.04 -0.00 17 8 -0.00 -0.01 0.04 -0.01 -0.01 0.01 0.00 0.02 -0.02 18 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 19 1 -0.01 0.01 0.05 -0.03 0.04 0.07 0.02 0.00 0.00 20 1 0.00 0.03 -0.04 -0.05 0.03 0.03 -0.01 -0.03 0.03 21 1 0.05 0.03 -0.02 0.01 0.03 0.06 -0.03 -0.01 0.04 22 6 -0.00 -0.01 0.00 -0.02 0.00 0.02 -0.01 0.01 0.00 23 1 -0.04 -0.01 -0.03 0.03 -0.05 -0.03 0.05 -0.02 -0.02 24 1 0.02 0.01 -0.02 0.03 0.02 -0.06 -0.02 -0.01 -0.02 25 1 -0.01 0.03 -0.02 0.05 0.04 0.04 0.02 -0.04 0.03 26 6 -0.04 0.05 0.16 0.03 -0.02 -0.05 -0.02 0.03 0.08 27 6 0.07 0.03 -0.04 -0.03 -0.01 0.01 0.09 0.06 -0.01 28 6 -0.04 -0.05 -0.06 0.01 0.02 0.03 -0.05 -0.06 -0.06 29 6 -0.03 0.01 0.06 0.02 -0.01 -0.03 -0.05 0.02 0.09 30 6 0.07 0.02 -0.04 -0.04 -0.02 0.01 0.08 0.04 -0.02 31 6 -0.00 -0.03 -0.05 0.01 0.02 0.03 -0.04 -0.06 -0.06 32 1 -0.07 -0.15 -0.18 0.01 0.02 0.03 0.04 0.08 0.09 33 1 -0.23 -0.13 0.01 0.08 0.05 -0.01 -0.09 -0.05 0.01 34 1 0.04 -0.01 -0.07 -0.02 0.01 0.03 0.07 -0.02 -0.13 35 1 0.07 0.10 0.12 -0.04 -0.05 -0.05 0.01 0.02 0.04 36 1 0.12 0.04 -0.04 -0.03 -0.02 0.01 -0.20 -0.09 0.05 37 1 0.72 -0.42 -0.09 0.21 -0.31 -0.02 -0.44 0.17 -0.00 70 71 72 A A A Frequencies -- 1353.0572 1354.2360 1391.0562 Red. masses -- 1.4777 1.5708 1.2894 Frc consts -- 1.5939 1.6973 1.4700 IR Inten -- 9.9591 2.8207 3.8630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.04 0.01 0.02 0.01 -0.05 -0.04 -0.01 2 6 -0.03 -0.03 0.04 -0.05 0.01 -0.03 -0.06 0.01 0.03 3 1 0.23 0.33 -0.31 0.21 -0.09 -0.05 0.50 -0.00 -0.18 4 6 0.01 0.01 0.00 0.01 0.00 0.04 0.02 -0.02 -0.03 5 6 0.03 -0.01 0.02 0.10 -0.03 0.07 -0.00 0.00 -0.01 6 6 -0.02 0.01 -0.00 -0.04 0.02 -0.01 -0.04 0.02 0.01 7 6 0.01 -0.01 -0.04 0.02 -0.03 -0.10 -0.00 0.00 0.01 8 6 0.02 -0.00 0.01 0.03 -0.01 0.02 0.02 -0.00 0.03 9 6 -0.04 0.01 0.00 -0.09 0.04 -0.00 0.01 -0.01 -0.01 10 1 0.14 -0.07 -0.05 0.44 -0.22 -0.14 -0.16 0.08 0.03 11 1 0.03 -0.01 0.03 0.13 -0.03 0.12 -0.14 0.03 -0.13 12 1 -0.01 0.03 0.08 -0.05 0.09 0.27 0.03 -0.04 -0.13 13 1 -0.05 0.02 0.01 -0.22 0.10 0.03 0.16 -0.08 -0.04 14 1 -0.12 0.03 -0.14 -0.36 0.07 -0.41 0.10 -0.03 0.10 15 8 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 16 6 0.02 -0.02 -0.00 0.01 -0.00 -0.01 0.03 0.00 0.00 17 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 19 1 0.02 0.01 0.04 -0.01 0.01 0.02 0.00 0.05 0.08 20 1 -0.02 -0.02 0.03 -0.02 0.01 0.01 -0.06 0.01 0.04 21 1 -0.00 0.02 0.04 0.00 0.01 0.03 0.01 0.04 0.10 22 6 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.04 -0.02 -0.03 23 1 0.03 -0.02 -0.01 0.02 -0.01 0.01 0.10 -0.01 0.12 24 1 -0.01 0.01 -0.01 0.01 0.02 0.00 0.06 0.12 0.09 25 1 0.02 -0.02 0.02 0.03 0.01 0.01 0.15 0.03 0.06 26 6 -0.01 0.02 0.04 0.01 -0.01 -0.03 0.02 0.01 -0.04 27 6 -0.07 -0.05 -0.01 0.03 0.02 0.00 0.01 0.00 -0.01 28 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.02 0.03 29 6 0.04 -0.01 -0.07 -0.02 0.01 0.03 -0.00 0.00 0.01 30 6 -0.02 -0.02 -0.01 0.00 0.01 0.01 -0.04 -0.02 0.01 31 6 0.05 0.07 0.06 -0.02 -0.03 -0.02 0.00 -0.00 -0.01 32 1 -0.16 -0.30 -0.33 0.08 0.14 0.16 0.05 0.10 0.09 33 1 -0.21 -0.12 0.02 0.12 0.07 -0.01 0.17 0.09 -0.03 34 1 -0.12 0.04 0.21 0.06 -0.02 -0.10 0.07 -0.02 -0.11 35 1 0.07 0.11 0.11 -0.04 -0.06 -0.07 -0.08 -0.12 -0.13 36 1 0.38 0.20 -0.10 -0.19 -0.10 0.05 -0.14 -0.08 0.02 37 1 0.03 0.20 -0.02 0.04 -0.06 0.01 0.45 0.32 -0.02 73 74 75 A A A Frequencies -- 1403.3538 1414.7370 1419.9051 Red. masses -- 1.3403 1.2573 1.4515 Frc consts -- 1.5553 1.4826 1.7242 IR Inten -- 40.5974 25.6955 8.8200 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.00 0.00 -0.00 0.07 0.06 0.02 2 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.11 0.04 -0.03 3 1 -0.02 -0.09 0.06 0.03 -0.01 -0.00 0.59 -0.32 -0.04 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.04 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 10 1 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.13 0.06 0.01 11 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.17 0.03 -0.16 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.05 -0.16 13 1 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.13 -0.07 -0.05 14 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.03 -0.02 0.02 15 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 16 6 -0.01 0.02 0.05 -0.02 0.01 0.02 0.01 -0.01 -0.02 17 8 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 18 6 0.04 -0.03 -0.08 0.06 -0.03 -0.10 -0.01 0.01 0.02 19 1 -0.08 0.21 0.23 -0.19 0.31 0.29 0.03 -0.06 -0.06 20 1 -0.23 0.04 0.18 -0.30 0.07 0.25 0.06 -0.01 -0.04 21 1 -0.04 0.01 0.32 -0.11 -0.04 0.46 0.01 0.00 -0.09 22 6 -0.07 -0.05 -0.08 0.07 0.03 0.04 0.02 0.02 0.02 23 1 0.22 0.05 0.37 -0.27 0.03 -0.27 -0.08 -0.02 -0.14 24 1 0.17 0.31 0.25 -0.20 -0.30 -0.11 -0.08 -0.10 -0.03 25 1 0.35 0.12 0.10 -0.26 -0.10 -0.09 -0.08 -0.07 -0.00 26 6 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.02 0.00 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 28 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.03 29 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 30 6 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.03 0.02 0.00 31 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 32 1 -0.02 -0.03 -0.03 0.01 0.01 0.01 -0.02 -0.02 -0.01 33 1 -0.08 -0.04 0.02 0.02 0.01 -0.00 -0.10 -0.05 0.03 34 1 -0.04 0.01 0.06 0.01 -0.00 -0.02 -0.06 0.02 0.11 35 1 0.05 0.07 0.07 -0.01 -0.01 -0.02 0.07 0.10 0.11 36 1 0.06 0.04 -0.00 -0.01 -0.01 0.00 0.08 0.05 -0.00 37 1 -0.26 -0.21 0.01 0.04 0.02 -0.00 -0.37 -0.31 0.03 76 77 78 A A A Frequencies -- 1471.8865 1475.5470 1487.6499 Red. masses -- 1.0463 1.0555 2.0234 Frc consts -- 1.3356 1.3540 2.6383 IR Inten -- 0.2804 3.3012 11.0818 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 -0.04 -0.02 0.02 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 3 1 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 -0.01 4 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 5 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 6 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 8 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 10 1 -0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 11 1 0.01 -0.00 0.02 0.02 -0.00 0.03 0.02 -0.00 0.02 12 1 -0.01 0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 13 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 0.02 15 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.01 -0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.00 0.00 17 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.04 0.02 -0.04 -0.01 -0.01 0.00 -0.01 0.00 19 1 -0.12 -0.13 -0.29 0.46 -0.20 0.12 -0.05 -0.02 -0.07 20 1 -0.11 0.46 -0.19 -0.26 0.07 0.20 -0.01 0.11 -0.05 21 1 0.17 0.22 0.25 0.37 0.38 -0.08 0.02 0.03 0.07 22 6 -0.01 0.04 -0.01 0.02 -0.01 -0.02 -0.00 -0.01 0.01 23 1 0.10 -0.18 -0.30 -0.31 0.21 0.08 0.01 0.02 0.05 24 1 -0.03 0.11 0.30 -0.22 -0.20 0.18 0.03 -0.01 -0.09 25 1 0.07 -0.45 0.19 0.20 0.13 0.05 -0.05 0.08 -0.05 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.01 -0.13 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.05 0.07 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.08 -0.03 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.02 -0.11 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.08 0.08 0.05 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.05 0.01 32 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.12 0.20 33 1 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.29 -0.11 0.14 34 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.29 0.10 0.52 35 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.09 0.23 0.32 36 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.14 -0.03 0.11 37 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.28 0.20 0.01 79 80 81 A A A Frequencies -- 1488.5717 1493.0377 1495.6291 Red. masses -- 1.7031 1.1121 1.1428 Frc consts -- 2.2234 1.4606 1.5061 IR Inten -- 10.0959 1.7685 7.7371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 2 6 -0.04 0.02 0.02 -0.01 0.00 0.00 -0.02 0.01 0.01 3 1 0.26 -0.11 -0.01 0.09 -0.05 0.01 0.14 -0.04 -0.02 4 6 0.03 -0.04 -0.11 0.01 -0.01 -0.03 0.01 -0.02 -0.04 5 6 -0.07 0.03 0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 6 6 0.09 -0.03 0.04 0.02 -0.01 0.01 0.03 -0.01 0.01 7 6 0.02 -0.03 -0.10 0.01 -0.01 -0.03 0.01 -0.01 -0.04 8 6 -0.10 0.04 -0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.00 9 6 0.05 -0.01 0.06 0.01 -0.00 0.01 0.02 -0.00 0.02 10 1 -0.11 0.07 0.11 -0.03 0.02 0.03 -0.04 0.03 0.04 11 1 0.17 -0.01 0.26 0.04 -0.00 0.07 0.05 -0.00 0.08 12 1 -0.08 0.15 0.46 -0.02 0.04 0.12 -0.03 0.05 0.15 13 1 -0.22 0.13 0.13 -0.05 0.03 0.03 -0.07 0.04 0.04 14 1 0.06 0.01 0.17 0.02 -0.00 0.05 0.03 0.00 0.06 15 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.02 0.01 -0.01 -0.05 0.01 0.02 0.01 -0.03 0.02 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.02 0.01 -0.01 -0.01 -0.03 0.01 -0.02 0.01 19 1 -0.10 0.11 0.08 0.33 -0.06 0.20 -0.15 -0.10 -0.29 20 1 0.15 -0.22 0.00 -0.18 -0.09 0.23 -0.05 0.39 -0.19 21 1 -0.19 -0.22 -0.10 0.19 0.18 -0.10 0.09 0.14 0.26 22 6 0.00 0.01 -0.02 -0.01 0.02 0.04 0.00 -0.03 0.02 23 1 -0.14 0.03 -0.10 0.39 -0.28 -0.13 0.01 0.13 0.29 24 1 -0.14 -0.05 0.26 0.29 0.23 -0.28 0.08 -0.07 -0.38 25 1 0.16 -0.14 0.12 -0.35 -0.17 -0.10 -0.14 0.41 -0.21 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 32 1 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 33 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.02 34 1 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.04 -0.01 -0.06 35 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.03 36 1 0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.02 37 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.02 -0.00 82 83 84 A A A Frequencies -- 1529.9363 1531.9243 1622.0416 Red. masses -- 2.1807 2.2083 5.3279 Frc consts -- 3.0073 3.0535 8.2591 IR Inten -- 10.8118 11.7727 0.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.03 2 6 -0.01 0.01 -0.00 -0.03 0.01 -0.01 0.01 -0.01 -0.01 3 1 0.02 -0.04 0.02 -0.02 0.02 -0.02 -0.08 0.03 -0.00 4 6 0.01 -0.00 -0.00 0.12 -0.04 0.05 -0.01 0.03 0.09 5 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.11 -0.02 -0.01 -0.07 6 6 -0.00 0.00 0.00 -0.13 0.07 0.07 -0.02 0.02 0.05 7 6 0.00 -0.00 -0.00 0.10 -0.03 0.03 0.02 -0.03 -0.11 8 6 -0.00 0.00 -0.00 -0.08 0.00 -0.13 0.01 0.01 0.07 9 6 -0.00 0.00 0.00 -0.08 0.05 0.07 0.03 -0.03 -0.05 10 1 0.01 -0.00 0.00 0.41 -0.19 -0.05 -0.09 0.03 -0.02 11 1 0.01 -0.00 0.01 0.36 -0.08 0.30 -0.08 0.03 -0.01 12 1 0.00 0.00 0.01 0.12 -0.05 0.02 -0.03 0.05 0.14 13 1 0.01 -0.01 0.00 0.45 -0.21 -0.08 0.06 -0.02 0.04 14 1 0.01 -0.00 0.01 0.33 -0.09 0.25 0.09 -0.03 0.04 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 17 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 20 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 24 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 25 1 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 26 6 -0.09 -0.09 -0.05 0.00 0.00 0.00 0.13 -0.04 -0.25 27 6 0.10 0.03 -0.06 -0.00 -0.00 0.00 -0.15 -0.03 0.12 28 6 0.02 0.08 0.12 -0.00 -0.00 -0.01 0.05 -0.07 -0.18 29 6 -0.07 -0.07 -0.04 0.00 0.00 0.00 -0.16 0.05 0.29 30 6 0.14 0.06 -0.05 -0.00 -0.00 0.00 0.14 0.01 -0.14 31 6 -0.01 0.05 0.10 0.00 -0.00 -0.00 -0.02 0.08 0.18 32 1 -0.21 -0.27 -0.24 0.01 0.01 0.01 -0.19 -0.18 -0.11 33 1 -0.43 -0.25 0.05 0.02 0.01 -0.00 -0.16 -0.15 -0.10 34 1 -0.11 -0.07 -0.00 0.01 0.00 -0.00 0.22 -0.07 -0.40 35 1 -0.22 -0.29 -0.29 0.01 0.01 0.01 0.19 0.13 0.03 36 1 -0.40 -0.25 0.03 0.02 0.01 -0.00 0.23 0.17 0.05 37 1 0.03 0.04 0.01 -0.01 -0.03 -0.00 0.19 0.13 0.02 85 86 87 A A A Frequencies -- 1622.6201 1640.1727 1642.3482 Red. masses -- 5.3170 5.4357 5.4107 Frc consts -- 8.2481 8.6156 8.5987 IR Inten -- 0.7971 4.2155 3.0088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.02 0.02 0.01 0.00 -0.01 0.00 2 6 -0.02 0.01 0.03 -0.01 0.01 -0.00 0.03 -0.01 0.01 3 1 0.22 -0.09 0.01 0.02 -0.03 0.02 -0.01 -0.02 0.03 4 6 0.04 -0.09 -0.27 0.03 -0.01 0.00 -0.20 0.07 -0.06 5 6 0.05 0.02 0.19 -0.04 0.01 -0.02 0.24 -0.07 0.15 6 6 0.09 -0.08 -0.16 0.04 -0.02 -0.00 -0.25 0.11 -0.01 7 6 -0.05 0.10 0.31 -0.02 0.01 -0.00 0.12 -0.04 0.03 8 6 -0.03 -0.04 -0.20 0.04 -0.01 0.02 -0.22 0.06 -0.13 9 6 -0.11 0.08 0.14 -0.05 0.02 0.00 0.28 -0.12 -0.00 10 1 0.27 -0.10 0.05 0.06 -0.03 -0.02 -0.35 0.19 0.16 11 1 0.22 -0.09 0.03 -0.02 -0.00 -0.04 0.17 -0.00 0.27 12 1 0.08 -0.14 -0.43 -0.02 0.00 -0.01 0.13 -0.04 0.05 13 1 -0.20 0.06 -0.10 -0.05 0.03 0.02 0.25 -0.14 -0.15 14 1 -0.25 0.09 -0.11 0.03 -0.00 0.05 -0.23 0.03 -0.34 15 8 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 -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 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.05 -0.01 -0.08 -0.15 -0.14 -0.07 -0.02 -0.02 -0.02 27 6 -0.06 -0.01 0.04 0.25 0.17 0.02 0.04 0.03 0.00 28 6 0.02 -0.02 -0.06 -0.16 -0.17 -0.14 -0.03 -0.03 -0.02 29 6 -0.06 0.01 0.09 0.10 0.08 0.04 0.01 0.01 0.01 30 6 0.05 0.01 -0.05 -0.22 -0.15 -0.02 -0.03 -0.02 -0.01 31 6 -0.01 0.02 0.06 0.16 0.19 0.16 0.03 0.03 0.03 32 1 -0.06 -0.06 -0.03 -0.09 -0.24 -0.31 -0.02 -0.04 -0.05 33 1 -0.06 -0.05 -0.03 0.28 0.11 -0.12 0.04 0.02 -0.02 34 1 0.07 -0.03 -0.13 0.11 0.09 0.05 0.02 0.01 0.00 35 1 0.06 0.04 0.00 0.07 0.18 0.27 0.01 0.03 0.05 36 1 0.08 0.06 0.01 -0.36 -0.16 0.14 -0.06 -0.02 0.02 37 1 0.06 0.06 0.01 -0.00 0.03 0.01 0.01 0.04 0.01 88 89 90 A A A Frequencies -- 3003.1235 3025.8852 3040.9637 Red. masses -- 1.0835 1.0844 1.0354 Frc consts -- 5.7574 5.8498 5.6413 IR Inten -- 22.0802 65.5652 28.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.01 0.00 -0.08 -0.00 0.00 -0.01 2 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.03 -0.00 -0.00 -0.01 3 1 0.27 0.50 0.71 0.11 0.21 0.30 0.03 0.06 0.08 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 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 6 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 11 1 -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 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 8 -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 0.01 -0.00 -0.01 19 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.09 -0.17 0.10 20 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.13 0.07 0.11 21 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.15 0.14 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 23 1 -0.01 -0.02 0.01 -0.03 -0.05 0.03 0.23 0.46 -0.25 24 1 -0.02 0.02 -0.00 -0.04 0.04 -0.01 0.38 -0.35 0.12 25 1 0.03 -0.02 -0.06 0.04 -0.02 -0.07 -0.24 0.14 0.42 26 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 37 1 -0.02 0.01 -0.40 0.05 -0.04 0.91 0.00 -0.00 0.08 91 92 93 A A A Frequencies -- 3048.5329 3108.2076 3111.2764 Red. masses -- 1.0349 1.1029 1.1025 Frc consts -- 5.6665 6.2776 6.2878 IR Inten -- 13.2119 5.7052 35.1043 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 1 0.01 0.02 0.02 -0.00 -0.00 -0.01 0.01 0.02 0.03 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 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 6 -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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.02 0.01 0.04 -0.01 0.04 -0.01 -0.00 -0.00 -0.00 19 1 0.23 0.45 -0.25 -0.13 -0.24 0.14 0.00 0.01 -0.00 20 1 -0.36 -0.21 -0.31 -0.02 -0.00 -0.02 0.04 0.02 0.03 21 1 0.38 -0.37 0.11 0.21 -0.20 0.06 0.01 -0.01 0.00 22 6 -0.01 -0.01 -0.01 0.02 -0.07 0.04 0.07 -0.02 -0.06 23 1 0.09 0.17 -0.09 0.27 0.50 -0.27 -0.14 -0.31 0.15 24 1 0.14 -0.13 0.04 -0.47 0.42 -0.14 -0.28 0.26 -0.11 25 1 -0.09 0.06 0.17 0.02 -0.02 -0.02 -0.38 0.23 0.70 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 94 95 96 A A A Frequencies -- 3117.8020 3123.6713 3153.6390 Red. masses -- 1.1022 1.1034 1.0871 Frc consts -- 6.3128 6.3430 6.3698 IR Inten -- 33.4802 32.7124 5.8593 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 1 -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 6 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 6 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 -0.01 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.17 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.04 0.06 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.08 0.03 -0.08 -0.02 -0.04 0.00 -0.00 0.00 19 1 0.29 0.53 -0.31 0.10 0.22 -0.13 0.00 0.00 -0.00 20 1 0.10 0.04 0.09 0.56 0.33 0.50 -0.00 -0.00 -0.00 21 1 -0.42 0.38 -0.11 0.34 -0.34 0.09 -0.00 0.00 -0.00 22 6 0.01 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.13 0.24 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.22 0.20 -0.07 0.04 -0.04 0.02 -0.00 0.00 -0.00 25 1 0.01 -0.01 -0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.02 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 -0.02 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.13 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.06 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.33 0.08 -0.26 36 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.36 0.75 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 97 98 99 A A A Frequencies -- 3154.6266 3162.4990 3163.8516 Red. masses -- 1.0871 1.0872 1.0873 Frc consts -- 6.3739 6.4064 6.4125 IR Inten -- 10.5203 0.9387 1.5758 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 1 0.01 0.01 0.01 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 6 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.05 7 6 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.05 -0.02 0.02 8 6 -0.02 0.02 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 9 6 -0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 0.00 0.03 10 1 0.26 0.10 0.79 0.00 0.00 0.01 -0.11 -0.04 -0.34 11 1 0.25 -0.19 -0.29 -0.01 0.01 0.01 0.12 -0.08 -0.13 12 1 -0.19 0.07 -0.06 0.03 -0.01 0.01 -0.56 0.20 -0.17 13 1 0.04 0.01 0.13 -0.01 -0.00 -0.04 0.19 0.06 0.62 14 1 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.09 -0.06 -0.10 15 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 8 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 -0.01 -0.01 -0.00 0.01 0.03 -0.00 0.00 0.00 28 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 32 1 0.01 0.00 -0.01 0.12 0.02 -0.09 0.01 0.00 -0.00 33 1 -0.00 0.02 0.03 -0.04 0.31 0.62 -0.00 0.02 0.03 34 1 -0.04 -0.03 -0.01 -0.42 -0.36 -0.17 -0.02 -0.02 -0.01 35 1 0.07 0.02 -0.06 0.13 0.03 -0.10 0.00 0.00 -0.00 36 1 -0.01 0.07 0.15 0.02 -0.15 -0.32 0.00 -0.01 -0.03 37 1 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 100 101 102 A A A Frequencies -- 3172.2635 3173.5853 3184.2872 Red. masses -- 1.0916 1.0915 1.0959 Frc consts -- 6.4719 6.4769 6.5471 IR Inten -- 26.1273 30.9066 23.6784 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 1 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 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.02 -0.01 -0.05 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 8 6 -0.00 0.00 0.00 0.03 -0.02 -0.04 0.01 -0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.01 0.09 0.03 0.28 0.01 0.00 0.03 11 1 0.02 -0.01 -0.02 -0.38 0.28 0.43 -0.06 0.04 0.07 12 1 -0.02 0.01 -0.00 0.28 -0.10 0.08 -0.10 0.04 -0.03 13 1 -0.01 -0.00 -0.03 0.18 0.06 0.58 -0.01 -0.00 -0.04 14 1 -0.01 0.00 0.01 0.11 -0.08 -0.12 -0.03 0.02 0.03 15 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 8 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.01 0.02 28 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.04 -0.01 0.03 29 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 30 6 0.00 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.02 31 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 32 1 0.12 0.02 -0.10 0.00 0.00 -0.00 0.17 0.04 -0.13 33 1 -0.04 0.25 0.51 -0.00 0.01 0.03 -0.02 0.13 0.25 34 1 0.25 0.22 0.10 0.01 0.01 0.00 0.49 0.43 0.20 35 1 -0.51 -0.12 0.39 -0.03 -0.01 0.02 0.45 0.10 -0.35 36 1 -0.02 0.13 0.28 -0.00 0.01 0.02 0.01 -0.08 -0.17 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 3185.0092 3198.0460 3198.7479 Red. masses -- 1.0959 1.0925 1.0924 Frc consts -- 6.5500 6.5833 6.5855 IR Inten -- 30.3790 0.7176 13.0897 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 1 -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 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 -0.04 0.03 0.04 6 6 -0.01 -0.00 -0.03 -0.01 -0.00 -0.02 0.01 0.00 0.02 7 6 -0.05 0.02 -0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 8 6 -0.03 0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.06 -0.02 -0.18 -0.00 -0.00 -0.01 0.00 0.00 0.01 11 1 0.35 -0.25 -0.40 0.03 -0.02 -0.04 -0.03 0.02 0.04 12 1 0.60 -0.22 0.18 0.08 -0.03 0.02 -0.08 0.03 -0.02 13 1 0.09 0.03 0.28 0.06 0.02 0.20 -0.07 -0.02 -0.21 14 1 0.14 -0.10 -0.16 -0.38 0.27 0.43 0.42 -0.29 -0.47 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 -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 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.02 31 6 -0.00 -0.00 0.00 -0.05 -0.01 0.04 -0.04 -0.01 0.03 32 1 0.03 0.01 -0.02 0.55 0.11 -0.41 0.51 0.11 -0.38 33 1 -0.00 0.02 0.05 0.01 -0.09 -0.19 0.01 -0.08 -0.17 34 1 0.08 0.07 0.03 -0.07 -0.06 -0.03 -0.06 -0.05 -0.02 35 1 0.08 0.02 -0.06 -0.04 -0.01 0.03 -0.03 -0.01 0.03 36 1 0.00 -0.01 -0.03 -0.00 0.01 0.02 -0.00 0.00 0.01 37 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 254.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3880.380599 5011.128399 7190.320697 X 0.999789 0.020135 -0.003947 Y -0.020066 0.999659 0.016685 Z 0.004281 -0.016602 0.999853 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02232 0.01728 0.01205 Rotational constants (GHZ): 0.46509 0.36015 0.25100 Zero-point vibrational energy 809355.9 (Joules/Mol) 193.44070 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.21 61.40 64.59 80.70 120.38 (Kelvin) 150.60 259.01 280.99 290.82 333.01 344.81 387.93 425.03 451.76 501.94 594.55 598.28 601.29 639.62 726.51 738.57 797.17 829.31 910.25 912.01 930.07 946.40 1022.99 1026.82 1058.45 1082.94 1117.95 1165.43 1196.01 1231.80 1235.87 1257.06 1285.10 1331.54 1335.72 1357.78 1394.23 1410.59 1418.43 1421.12 1444.00 1447.19 1449.34 1466.33 1468.25 1493.72 1506.22 1515.68 1518.97 1587.07 1590.02 1692.54 1696.07 1696.75 1721.52 1726.01 1749.35 1755.85 1771.95 1824.93 1843.18 1876.82 1900.06 1928.39 1946.75 1948.44 2001.42 2019.11 2035.49 2042.93 2117.72 2122.98 2140.40 2141.72 2148.15 2151.88 2201.24 2204.10 2333.76 2334.59 2359.84 2362.97 4320.82 4353.57 4375.27 4386.16 4472.02 4476.43 4485.82 4494.27 4537.38 4538.80 4550.13 4552.08 4564.18 4566.08 4581.48 4582.52 4601.27 4602.28 Zero-point correction= 0.308267 (Hartree/Particle) Thermal correction to Energy= 0.324701 Thermal correction to Enthalpy= 0.325645 Thermal correction to Gibbs Free Energy= 0.262998 Sum of electronic and zero-point Energies= -809.024864 Sum of electronic and thermal Energies= -809.008431 Sum of electronic and thermal Enthalpies= -809.007487 Sum of electronic and thermal Free Energies= -809.070134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 203.753 65.359 131.852 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.498 Rotational 0.889 2.981 33.302 Vibrational 201.975 59.398 56.052 Vibration 1 0.593 1.985 6.234 Vibration 2 0.595 1.980 5.131 Vibration 3 0.595 1.979 5.031 Vibration 4 0.596 1.975 4.590 Vibration 5 0.601 1.960 3.803 Vibration 6 0.605 1.945 3.365 Vibration 7 0.629 1.867 2.328 Vibration 8 0.636 1.846 2.177 Vibration 9 0.639 1.837 2.114 Vibration 10 0.653 1.793 1.868 Vibration 11 0.657 1.780 1.805 Vibration 12 0.674 1.729 1.599 Vibration 13 0.690 1.682 1.443 Vibration 14 0.702 1.647 1.341 Vibration 15 0.726 1.578 1.171 Vibration 16 0.777 1.441 0.915 Vibration 17 0.779 1.436 0.906 Vibration 18 0.781 1.431 0.899 Vibration 19 0.804 1.373 0.812 Vibration 20 0.860 1.239 0.646 Vibration 21 0.868 1.220 0.626 Vibration 22 0.909 1.131 0.536 Vibration 23 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.107064-120 -120.970356 -278.544538 Total V=0 0.664768D+21 20.822670 47.945970 Vib (Bot) 0.158847-135 -135.799020 -312.688799 Vib (Bot) 1 0.846266D+01 0.927507 2.135663 Vib (Bot) 2 0.484692D+01 0.685466 1.578343 Vib (Bot) 3 0.460688D+01 0.663407 1.527551 Vib (Bot) 4 0.368327D+01 0.566234 1.303801 Vib (Bot) 5 0.246008D+01 0.390950 0.900196 Vib (Bot) 6 0.195892D+01 0.292017 0.672393 Vib (Bot) 7 0.111571D+01 0.047550 0.109488 Vib (Bot) 8 0.102280D+01 0.009790 0.022543 Vib (Bot) 9 0.985680D+00 -0.006264 -0.014424 Vib (Bot) 10 0.850417D+00 -0.070368 -0.162028 Vib (Bot) 11 0.818315D+00 -0.087079 -0.200507 Vib (Bot) 12 0.716919D+00 -0.144530 -0.332792 Vib (Bot) 13 0.645426D+00 -0.190153 -0.437845 Vib (Bot) 14 0.600823D+00 -0.221254 -0.509456 Vib (Bot) 15 0.529241D+00 -0.276347 -0.636312 Vib (Bot) 16 0.427099D+00 -0.369471 -0.850739 Vib (Bot) 17 0.423613D+00 -0.373031 -0.858935 Vib (Bot) 18 0.420824D+00 -0.375899 -0.865540 Vib (Bot) 19 0.387445D+00 -0.411789 -0.948180 Vib (Bot) 20 0.324052D+00 -0.489386 -1.126852 Vib (Bot) 21 0.316361D+00 -0.499818 -1.150873 Vib (Bot) 22 0.282136D+00 -0.549541 -1.265366 Vib (Bot) 23 0.265323D+00 -0.576225 -1.326806 Vib (V=0) 0.986293D+06 5.994006 13.801708 Vib (V=0) 1 0.897742D+01 0.953151 2.194712 Vib (V=0) 2 0.537264D+01 0.730188 1.681319 Vib (V=0) 3 0.513393D+01 0.710450 1.635872 Vib (V=0) 4 0.421705D+01 0.625009 1.439137 Vib (V=0) 5 0.301038D+01 0.478622 1.102067 Vib (V=0) 6 0.252172D+01 0.401697 0.924943 Vib (V=0) 7 0.172262D+01 0.236190 0.543847 Vib (V=0) 8 0.163847D+01 0.214439 0.493764 Vib (V=0) 9 0.160524D+01 0.205541 0.473276 Vib (V=0) 10 0.148651D+01 0.172169 0.396434 Vib (V=0) 11 0.145898D+01 0.164049 0.377737 Vib (V=0) 12 0.137406D+01 0.138004 0.317767 Vib (V=0) 13 0.131644D+01 0.119401 0.274931 Vib (V=0) 14 0.128166D+01 0.107772 0.248154 Vib (V=0) 15 0.122808D+01 0.089226 0.205449 Vib (V=0) 16 0.115758D+01 0.063552 0.146333 Vib (V=0) 17 0.115532D+01 0.062703 0.144380 Vib (V=0) 18 0.115352D+01 0.062026 0.142821 Vib (V=0) 19 0.113255D+01 0.054056 0.124468 Vib (V=0) 20 0.109583D+01 0.039742 0.091509 Vib (V=0) 21 0.109168D+01 0.038095 0.087717 Vib (V=0) 22 0.107411D+01 0.031048 0.071491 Vib (V=0) 23 0.106604D+01 0.027772 0.063947 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.159235D+09 8.202040 18.885894 Rotational 0.423277D+07 6.626625 15.258367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011163 0.000009591 0.000017586 2 6 0.000012628 0.000022576 -0.000019064 3 1 -0.000004890 -0.000001229 0.000002400 4 6 -0.000003322 -0.000004638 0.000003466 5 6 0.000002096 -0.000002378 0.000003626 6 6 -0.000001033 0.000000142 0.000000676 7 6 -0.000002360 -0.000002679 -0.000000005 8 6 -0.000000912 -0.000002544 0.000002805 9 6 -0.000000054 -0.000000179 0.000003134 10 1 -0.000001956 -0.000001254 0.000002322 11 1 -0.000001725 -0.000002838 0.000002548 12 1 -0.000001417 -0.000002537 0.000000672 13 1 -0.000000669 -0.000001632 -0.000001157 14 1 -0.000001419 0.000000742 -0.000001806 15 8 -0.000012784 -0.000018839 0.000003827 16 6 0.000007928 -0.000017206 0.000018053 17 8 -0.000010068 0.000003666 -0.000014959 18 6 -0.000000186 0.000004248 -0.000005226 19 1 -0.000000765 0.000000690 -0.000002372 20 1 0.000001002 0.000000953 -0.000003681 21 1 -0.000000779 -0.000000872 -0.000000306 22 6 -0.000005470 0.000005843 -0.000004037 23 1 -0.000000376 -0.000001437 -0.000000966 24 1 -0.000000193 -0.000000070 -0.000000045 25 1 -0.000000326 -0.000003563 0.000001282 26 6 -0.000005530 -0.000006818 -0.000003596 27 6 -0.000000538 0.000010241 -0.000008012 28 6 0.000008327 0.000001605 0.000005896 29 6 -0.000002328 -0.000004474 -0.000001037 30 6 0.000000105 0.000009934 -0.000004364 31 6 0.000008070 -0.000000109 0.000000079 32 1 0.000001302 -0.000000021 -0.000002681 33 1 0.000002765 0.000001985 -0.000001574 34 1 0.000003351 0.000002266 0.000000429 35 1 0.000001531 0.000001074 0.000001777 36 1 -0.000001376 0.000000368 0.000002215 37 1 0.000000209 -0.000000606 0.000002094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022576 RMS 0.000006078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021303 RMS 0.000003312 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 --- 0.00105 0.00180 0.00227 0.00279 0.00468 Eigenvalues --- 0.01130 0.01593 0.01661 0.01702 0.01711 Eigenvalues --- 0.01726 0.01750 0.02036 0.02084 0.02321 Eigenvalues --- 0.02340 0.02444 0.02460 0.02645 0.02660 Eigenvalues --- 0.02847 0.02857 0.02910 0.02916 0.04048 Eigenvalues --- 0.04231 0.04310 0.04389 0.04517 0.04561 Eigenvalues --- 0.04825 0.05291 0.06090 0.07467 0.07965 Eigenvalues --- 0.08348 0.09572 0.10801 0.10812 0.10825 Eigenvalues --- 0.11216 0.11334 0.11385 0.11775 0.11883 Eigenvalues --- 0.12182 0.12347 0.12351 0.12528 0.12703 Eigenvalues --- 0.12747 0.14138 0.14324 0.14692 0.15601 Eigenvalues --- 0.16481 0.18755 0.18936 0.19215 0.19408 Eigenvalues --- 0.19445 0.19570 0.19595 0.20125 0.20526 Eigenvalues --- 0.21293 0.23535 0.24509 0.26063 0.27528 Eigenvalues --- 0.27883 0.27938 0.28693 0.29018 0.30658 Eigenvalues --- 0.31783 0.32926 0.33299 0.33582 0.33691 Eigenvalues --- 0.33824 0.34001 0.34465 0.34636 0.35131 Eigenvalues --- 0.35167 0.35411 0.35447 0.35470 0.35497 Eigenvalues --- 0.35712 0.35727 0.36114 0.36313 0.36751 Eigenvalues --- 0.40671 0.40755 0.40976 0.41230 0.45720 Eigenvalues --- 0.45804 0.45841 0.45912 0.50178 0.50277 Angle between quadratic step and forces= 76.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026640 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98059 -0.00000 0.00000 -0.00005 -0.00005 2.98055 R2 2.70129 0.00001 0.00000 0.00003 0.00003 2.70132 R3 2.85804 0.00001 0.00000 0.00003 0.00003 2.85807 R4 2.06760 -0.00000 0.00000 -0.00000 -0.00000 2.06760 R5 2.06998 -0.00000 0.00000 -0.00002 -0.00002 2.06997 R6 2.84535 -0.00000 0.00000 -0.00000 -0.00000 2.84535 R7 2.69180 0.00002 0.00000 0.00010 0.00010 2.69189 R8 2.63691 -0.00000 0.00000 -0.00001 -0.00001 2.63691 R9 2.63686 0.00000 0.00000 0.00000 0.00000 2.63686 R10 2.62803 -0.00000 0.00000 -0.00000 -0.00000 2.62802 R11 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R12 2.63137 -0.00000 0.00000 -0.00001 -0.00001 2.63136 R13 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R14 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R15 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R16 2.62960 -0.00000 0.00000 -0.00000 -0.00000 2.62960 R17 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R18 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R19 2.69013 -0.00000 0.00000 -0.00002 -0.00002 2.69010 R20 2.71375 0.00001 0.00000 0.00006 0.00006 2.71381 R21 2.86621 -0.00000 0.00000 -0.00001 -0.00001 2.86620 R22 2.88859 -0.00000 0.00000 -0.00003 -0.00003 2.88856 R23 2.06149 -0.00000 0.00000 0.00000 0.00000 2.06149 R24 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05921 R25 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R26 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R27 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R28 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R29 2.63805 0.00001 0.00000 0.00003 0.00003 2.63808 R30 2.63550 -0.00000 0.00000 -0.00002 -0.00002 2.63548 R31 2.62846 -0.00000 0.00000 -0.00002 -0.00002 2.62843 R32 2.05002 -0.00000 0.00000 -0.00001 -0.00001 2.05002 R33 2.63007 0.00000 0.00000 0.00002 0.00002 2.63009 R34 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R35 2.63015 -0.00001 0.00000 -0.00002 -0.00002 2.63012 R36 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R37 2.62949 0.00000 0.00000 0.00002 0.00002 2.62951 R38 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R39 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 A1 1.80023 0.00000 0.00000 0.00002 0.00002 1.80025 A2 2.04925 0.00001 0.00000 0.00007 0.00007 2.04932 A3 1.88250 -0.00000 0.00000 -0.00001 -0.00001 1.88248 A4 1.93460 -0.00001 0.00000 -0.00009 -0.00009 1.93451 A5 1.90525 0.00000 0.00000 0.00001 0.00001 1.90525 A6 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A7 1.86825 -0.00000 0.00000 0.00002 0.00002 1.86827 A8 2.06338 0.00001 0.00000 0.00010 0.00010 2.06348 A9 1.79487 0.00000 0.00000 0.00002 0.00002 1.79489 A10 1.88443 -0.00000 0.00000 -0.00002 -0.00002 1.88441 A11 1.91152 0.00000 0.00000 -0.00004 -0.00004 1.91148 A12 1.93642 -0.00001 0.00000 -0.00008 -0.00008 1.93634 A13 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12663 A14 2.08106 -0.00000 0.00000 0.00001 0.00001 2.08106 A15 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A16 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A17 2.08520 0.00000 0.00000 0.00001 0.00001 2.08520 A18 2.09637 -0.00000 0.00000 -0.00001 -0.00001 2.09636 A19 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A20 2.08877 -0.00000 0.00000 -0.00000 -0.00000 2.08877 A21 2.09418 0.00000 0.00000 0.00001 0.00001 2.09418 A22 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A23 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A24 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09790 A25 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A26 2.09766 0.00000 0.00000 0.00000 0.00000 2.09767 A27 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A28 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A29 2.08784 0.00000 0.00000 -0.00000 -0.00000 2.08783 A30 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A31 1.86963 0.00000 0.00000 0.00001 0.00001 1.86963 A32 1.82653 -0.00000 0.00000 -0.00002 -0.00002 1.82651 A33 1.89654 -0.00000 0.00000 -0.00003 -0.00003 1.89650 A34 1.94698 0.00000 0.00000 0.00004 0.00004 1.94702 A35 1.90663 0.00000 0.00000 -0.00003 -0.00003 1.90660 A36 1.92152 -0.00000 0.00000 0.00001 0.00001 1.92152 A37 1.96054 0.00000 0.00000 0.00003 0.00003 1.96057 A38 1.92243 0.00000 0.00000 -0.00002 -0.00002 1.92241 A39 1.92171 -0.00000 0.00000 -0.00004 -0.00004 1.92168 A40 1.92193 -0.00000 0.00000 -0.00002 -0.00002 1.92191 A41 1.91968 0.00000 0.00000 0.00005 0.00005 1.91974 A42 1.90169 0.00000 0.00000 0.00001 0.00001 1.90169 A43 1.89470 -0.00000 0.00000 -0.00001 -0.00001 1.89469 A44 1.90373 -0.00000 0.00000 0.00001 0.00001 1.90374 A45 1.92300 0.00000 0.00000 0.00001 0.00001 1.92300 A46 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A47 1.94276 0.00000 0.00000 0.00003 0.00003 1.94279 A48 1.89797 -0.00000 0.00000 -0.00002 -0.00002 1.89796 A49 1.89660 -0.00000 0.00000 -0.00002 -0.00002 1.89658 A50 1.88698 -0.00000 0.00000 -0.00000 -0.00000 1.88698 A51 2.08259 0.00001 0.00000 0.00002 0.00002 2.08261 A52 2.12836 -0.00000 0.00000 -0.00002 -0.00002 2.12834 A53 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07223 A54 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A55 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A56 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A57 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A58 2.09124 0.00000 0.00000 0.00001 0.00001 2.09125 A59 2.09685 -0.00000 0.00000 -0.00001 -0.00001 2.09684 A60 2.08594 -0.00000 0.00000 -0.00000 -0.00000 2.08594 A61 2.09835 -0.00000 0.00000 -0.00001 -0.00001 2.09834 A62 2.09885 0.00000 0.00000 0.00001 0.00001 2.09886 A63 2.09959 0.00000 0.00000 0.00000 0.00000 2.09960 A64 2.09454 -0.00000 0.00000 0.00001 0.00001 2.09454 A65 2.08905 -0.00000 0.00000 -0.00001 -0.00001 2.08904 A66 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A67 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A68 2.09379 -0.00000 0.00000 0.00000 0.00000 2.09379 D1 1.69077 0.00000 0.00000 0.00017 0.00017 1.69094 D2 -2.46214 0.00001 0.00000 0.00023 0.00023 -2.46190 D3 -0.32269 0.00000 0.00000 0.00020 0.00020 -0.32249 D4 -2.45976 -0.00000 0.00000 0.00012 0.00012 -2.45964 D5 -0.32948 -0.00000 0.00000 0.00018 0.00018 -0.32930 D6 1.80997 -0.00001 0.00000 0.00015 0.00015 1.81012 D7 -0.32385 0.00000 0.00000 0.00016 0.00016 -0.32369 D8 1.80643 0.00000 0.00000 0.00022 0.00022 1.80665 D9 -2.33731 -0.00000 0.00000 0.00019 0.00019 -2.33712 D10 -0.03863 0.00000 0.00000 -0.00023 -0.00023 -0.03886 D11 -2.24649 -0.00001 0.00000 -0.00028 -0.00028 -2.24677 D12 1.95963 -0.00000 0.00000 -0.00023 -0.00023 1.95939 D13 1.62785 0.00000 0.00000 -0.00025 -0.00025 1.62760 D14 -1.51538 -0.00000 0.00000 -0.00031 -0.00031 -1.51569 D15 -2.59342 0.00000 0.00000 -0.00024 -0.00024 -2.59366 D16 0.54654 -0.00000 0.00000 -0.00030 -0.00030 0.54624 D17 -0.50558 -0.00000 0.00000 -0.00028 -0.00028 -0.50586 D18 2.63438 -0.00000 0.00000 -0.00034 -0.00034 2.63404 D19 1.48558 0.00000 0.00000 -0.00011 -0.00011 1.48546 D20 -1.65573 -0.00000 0.00000 -0.00019 -0.00019 -1.65592 D21 -2.67555 0.00000 0.00000 -0.00004 -0.00004 -2.67558 D22 0.46633 0.00000 0.00000 -0.00011 -0.00011 0.46622 D23 -0.58076 -0.00000 0.00000 -0.00014 -0.00014 -0.58090 D24 2.56112 -0.00000 0.00000 -0.00022 -0.00022 2.56090 D25 0.57573 -0.00000 0.00000 -0.00008 -0.00008 0.57565 D26 -1.40629 0.00000 0.00000 -0.00010 -0.00010 -1.40639 D27 2.79832 0.00001 0.00000 -0.00000 -0.00000 2.79832 D28 -3.13469 -0.00000 0.00000 -0.00007 -0.00007 -3.13476 D29 0.01785 -0.00000 0.00000 -0.00010 -0.00010 0.01776 D30 0.00662 0.00000 0.00000 0.00001 0.00001 0.00663 D31 -3.12402 0.00000 0.00000 -0.00002 -0.00002 -3.12404 D32 3.12489 0.00000 0.00000 0.00008 0.00008 3.12497 D33 -0.02305 0.00000 0.00000 0.00008 0.00008 -0.02298 D34 -0.01642 -0.00000 0.00000 0.00000 0.00000 -0.01642 D35 3.11882 -0.00000 0.00000 -0.00000 -0.00000 3.11882 D36 0.00593 -0.00000 0.00000 -0.00001 -0.00001 0.00592 D37 -3.13608 -0.00000 0.00000 -0.00001 -0.00001 -3.13609 D38 3.13650 0.00000 0.00000 0.00001 0.00001 3.13652 D39 -0.00551 0.00000 0.00000 0.00002 0.00002 -0.00549 D40 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D41 3.14063 0.00000 0.00000 0.00001 0.00001 3.14064 D42 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D43 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D44 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D45 -3.13055 0.00000 0.00000 0.00000 0.00000 -3.13055 D46 3.13283 0.00000 0.00000 0.00000 0.00000 3.13284 D47 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D48 0.01365 -0.00000 0.00000 -0.00001 -0.00001 0.01364 D49 -3.12159 -0.00000 0.00000 -0.00001 -0.00001 -3.12159 D50 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D51 0.00811 0.00000 0.00000 -0.00000 -0.00000 0.00811 D52 -0.61298 0.00000 0.00000 -0.00004 -0.00004 -0.61302 D53 -2.64813 0.00000 0.00000 0.00002 0.00002 -2.64812 D54 1.46430 0.00000 0.00000 -0.00003 -0.00003 1.46427 D55 0.38942 -0.00000 0.00000 0.00019 0.00019 0.38961 D56 2.41760 -0.00000 0.00000 0.00013 0.00013 2.41773 D57 -1.70496 -0.00000 0.00000 0.00016 0.00016 -1.70481 D58 -1.13793 -0.00000 0.00000 0.00038 0.00038 -1.13755 D59 0.95941 -0.00000 0.00000 0.00035 0.00035 0.95976 D60 3.05798 -0.00000 0.00000 0.00038 0.00038 3.05837 D61 -3.12100 0.00000 0.00000 0.00044 0.00044 -3.12056 D62 -1.02367 0.00000 0.00000 0.00041 0.00041 -1.02325 D63 1.07491 0.00000 0.00000 0.00044 0.00044 1.07535 D64 1.02477 0.00000 0.00000 0.00043 0.00043 1.02520 D65 3.12211 0.00000 0.00000 0.00040 0.00040 3.12251 D66 -1.06250 0.00000 0.00000 0.00043 0.00043 -1.06207 D67 1.09939 0.00000 0.00000 0.00011 0.00011 1.09950 D68 -3.09425 -0.00000 0.00000 0.00009 0.00009 -3.09416 D69 -1.00591 0.00000 0.00000 0.00011 0.00011 -1.00579 D70 3.11924 -0.00000 0.00000 0.00011 0.00011 3.11934 D71 -1.07440 -0.00000 0.00000 0.00009 0.00009 -1.07431 D72 1.01394 -0.00000 0.00000 0.00011 0.00011 1.01405 D73 -1.03498 0.00000 0.00000 0.00010 0.00010 -1.03488 D74 1.05457 0.00000 0.00000 0.00008 0.00008 1.05465 D75 -3.14027 0.00000 0.00000 0.00010 0.00010 -3.14017 D76 -3.12629 -0.00000 0.00000 -0.00002 -0.00002 -3.12631 D77 0.02067 -0.00000 0.00000 -0.00006 -0.00006 0.02061 D78 0.01688 0.00000 0.00000 0.00004 0.00004 0.01692 D79 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11935 D80 3.13073 0.00000 0.00000 0.00004 0.00004 3.13076 D81 -0.02769 0.00000 0.00000 0.00002 0.00002 -0.02768 D82 -0.01249 -0.00000 0.00000 -0.00002 -0.00002 -0.01251 D83 3.11228 -0.00000 0.00000 -0.00004 -0.00004 3.11223 D84 -0.00955 -0.00000 0.00000 -0.00003 -0.00003 -0.00959 D85 -3.14131 -0.00000 0.00000 -0.00002 -0.00002 -3.14132 D86 3.12668 -0.00000 0.00000 0.00001 0.00001 3.12668 D87 -0.00507 0.00000 0.00000 0.00002 0.00002 -0.00505 D88 -0.00240 0.00000 0.00000 0.00001 0.00001 -0.00239 D89 -3.13429 0.00000 0.00000 0.00000 0.00000 -3.13429 D90 3.12932 -0.00000 0.00000 0.00000 0.00000 3.12932 D91 -0.00257 -0.00000 0.00000 -0.00001 -0.00001 -0.00258 D92 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D93 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D94 3.13862 0.00000 0.00000 0.00001 0.00001 3.13864 D95 0.00108 0.00000 0.00000 0.00002 0.00002 0.00110 D96 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D97 -3.12387 0.00000 0.00000 0.00002 0.00002 -3.12384 D98 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D99 0.01369 0.00000 0.00000 0.00002 0.00002 0.01371 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-9.404739D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5773 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4295 -DE/DX = 0.0 ! ! R3 R(1,26) 1.5124 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5057 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4244 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3954 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0818 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3925 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0836 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0836 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4236 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4361 -DE/DX = 0.0 ! ! R21 R(16,18) 1.5167 -DE/DX = 0.0 ! ! R22 R(16,22) 1.5286 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0909 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0897 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0906 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0913 -DE/DX = 0.0 ! ! R27 R(22,24) 1.091 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0907 -DE/DX = 0.0 ! ! R29 R(26,27) 1.396 -DE/DX = 0.0 ! ! R30 R(26,31) 1.3946 -DE/DX = 0.0 ! ! R31 R(27,28) 1.3909 -DE/DX = 0.0 ! ! R32 R(27,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3918 -DE/DX = 0.0 ! ! R34 R(28,35) 1.0837 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R36 R(29,34) 1.0836 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3915 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0839 -DE/DX = 0.0 ! ! R39 R(31,32) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,17) 103.1457 -DE/DX = 0.0 ! ! A2 A(2,1,26) 117.4136 -DE/DX = 0.0 ! ! A3 A(2,1,37) 107.859 -DE/DX = 0.0 ! ! A4 A(17,1,26) 110.8444 -DE/DX = 0.0 ! ! A5 A(17,1,37) 109.1625 -DE/DX = 0.0 ! ! A6 A(26,1,37) 108.136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0428 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.2229 -DE/DX = 0.0 ! ! A9 A(1,2,15) 102.8386 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.9697 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.522 -DE/DX = 0.0 ! ! A12 A(4,2,15) 110.9489 -DE/DX = 0.0 ! ! A13 A(2,4,5) 121.8474 -DE/DX = 0.0 ! ! A14 A(2,4,9) 119.2357 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9169 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4108 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.4729 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.1133 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3345 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.678 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.9875 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.5948 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.2025 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2011 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9786 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.1873 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.8306 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.7571 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.6242 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.6177 -DE/DX = 0.0 ! ! A31 A(2,15,16) 107.1217 -DE/DX = 0.0 ! ! A32 A(15,16,17) 104.6526 -DE/DX = 0.0 ! ! A33 A(15,16,18) 108.6635 -DE/DX = 0.0 ! ! A34 A(15,16,22) 111.5539 -DE/DX = 0.0 ! ! A35 A(17,16,18) 109.2418 -DE/DX = 0.0 ! ! A36 A(17,16,22) 110.0948 -DE/DX = 0.0 ! ! A37 A(18,16,22) 112.3304 -DE/DX = 0.0 ! ! A38 A(1,17,16) 110.1469 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1062 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1185 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.9897 -DE/DX = 0.0 ! ! A42 A(19,18,20) 108.9586 -DE/DX = 0.0 ! ! A43 A(19,18,21) 108.5583 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.0755 -DE/DX = 0.0 ! ! A45 A(16,22,23) 110.1797 -DE/DX = 0.0 ! ! A46 A(16,22,24) 109.7555 -DE/DX = 0.0 ! ! A47 A(16,22,25) 111.3118 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.7457 -DE/DX = 0.0 ! ! A49 A(23,22,25) 108.6669 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.1162 -DE/DX = 0.0 ! ! A51 A(1,26,27) 119.3236 -DE/DX = 0.0 ! ! A52 A(1,26,31) 121.9461 -DE/DX = 0.0 ! ! A53 A(27,26,31) 118.7303 -DE/DX = 0.0 ! ! A54 A(26,27,28) 120.8327 -DE/DX = 0.0 ! ! A55 A(26,27,36) 119.627 -DE/DX = 0.0 ! ! A56 A(28,27,36) 119.5396 -DE/DX = 0.0 ! ! A57 A(27,28,29) 120.0377 -DE/DX = 0.0 ! ! A58 A(27,28,35) 119.8194 -DE/DX = 0.0 ! ! A59 A(29,28,35) 120.1405 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.5157 -DE/DX = 0.0 ! ! A61 A(28,29,34) 120.2266 -DE/DX = 0.0 ! ! A62 A(30,29,34) 120.2554 -DE/DX = 0.0 ! ! A63 A(29,30,31) 120.2977 -DE/DX = 0.0 ! ! A64 A(29,30,33) 120.008 -DE/DX = 0.0 ! ! A65 A(31,30,33) 119.6939 -DE/DX = 0.0 ! ! A66 A(26,31,30) 120.5794 -DE/DX = 0.0 ! ! A67 A(26,31,32) 119.4483 -DE/DX = 0.0 ! ! A68 A(30,31,32) 119.9654 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 96.8739 -DE/DX = 0.0 ! ! D2 D(17,1,2,4) -141.07 -DE/DX = 0.0 ! ! D3 D(17,1,2,15) -18.4885 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -140.9339 -DE/DX = 0.0 ! ! D5 D(26,1,2,4) -18.8778 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) 103.7036 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -18.5553 -DE/DX = 0.0 ! ! D8 D(37,1,2,4) 103.5008 -DE/DX = 0.0 ! ! D9 D(37,1,2,15) -133.9178 -DE/DX = 0.0 ! ! D10 D(2,1,17,16) -2.2134 -DE/DX = 0.0 ! ! D11 D(26,1,17,16) -128.7143 -DE/DX = 0.0 ! ! D12 D(37,1,17,16) 112.2782 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 93.2689 -DE/DX = 0.0 ! ! D14 D(2,1,26,31) -86.8246 -DE/DX = 0.0 ! ! D15 D(17,1,26,27) -148.5917 -DE/DX = 0.0 ! ! D16 D(17,1,26,31) 31.3147 -DE/DX = 0.0 ! ! D17 D(37,1,26,27) -28.9674 -DE/DX = 0.0 ! ! D18 D(37,1,26,31) 150.9391 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 85.1174 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -94.8662 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) -153.2977 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) 26.7188 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) -33.2752 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) 146.7412 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 32.9872 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) -80.5747 -DE/DX = 0.0 ! ! D27 D(4,2,15,16) 160.3319 -DE/DX = 0.0 ! ! D28 D(2,4,5,6) -179.6043 -DE/DX = 0.0 ! ! D29 D(2,4,5,14) 1.023 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.3794 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) -178.9934 -DE/DX = 0.0 ! ! D32 D(2,4,9,8) 179.0432 -DE/DX = 0.0 ! ! D33 D(2,4,9,10) -1.3208 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) -0.9408 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 178.6951 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.3397 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -179.6842 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) 179.7085 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) -0.3154 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.5054 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) 179.9449 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) 179.5186 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) -0.0311 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.0516 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) -179.3674 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 179.4981 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.1823 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.7823 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -178.8537 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) -179.8994 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.4646 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -35.1209 -DE/DX = 0.0 ! ! D53 D(2,15,16,18) -151.7269 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 83.8981 -DE/DX = 0.0 ! ! D55 D(15,16,17,1) 22.3123 -DE/DX = 0.0 ! ! D56 D(18,16,17,1) 138.5184 -DE/DX = 0.0 ! ! D57 D(22,16,17,1) -97.6872 -DE/DX = 0.0 ! ! D58 D(15,16,18,19) -65.1987 -DE/DX = 0.0 ! ! D59 D(15,16,18,20) 54.97 -DE/DX = 0.0 ! ! D60 D(15,16,18,21) 175.2095 -DE/DX = 0.0 ! ! D61 D(17,16,18,19) -178.8204 -DE/DX = 0.0 ! ! D62 D(17,16,18,20) -58.6517 -DE/DX = 0.0 ! ! D63 D(17,16,18,21) 61.5879 -DE/DX = 0.0 ! ! D64 D(22,16,18,19) 58.7149 -DE/DX = 0.0 ! ! D65 D(22,16,18,20) 178.8836 -DE/DX = 0.0 ! ! D66 D(22,16,18,21) -60.8768 -DE/DX = 0.0 ! ! D67 D(15,16,22,23) 62.9903 -DE/DX = 0.0 ! ! D68 D(15,16,22,24) -177.2876 -DE/DX = 0.0 ! ! D69 D(15,16,22,25) -57.6342 -DE/DX = 0.0 ! ! D70 D(17,16,22,23) 178.7191 -DE/DX = 0.0 ! ! D71 D(17,16,22,24) -61.5588 -DE/DX = 0.0 ! ! D72 D(17,16,22,25) 58.0947 -DE/DX = 0.0 ! ! D73 D(18,16,22,23) -59.2999 -DE/DX = 0.0 ! ! D74 D(18,16,22,24) 60.4222 -DE/DX = 0.0 ! ! D75 D(18,16,22,25) -179.9244 -DE/DX = 0.0 ! ! D76 D(1,26,27,28) -179.1234 -DE/DX = 0.0 ! ! D77 D(1,26,27,36) 1.184 -DE/DX = 0.0 ! ! D78 D(31,26,27,28) 0.9672 -DE/DX = 0.0 ! ! D79 D(31,26,27,36) -178.7254 -DE/DX = 0.0 ! ! D80 D(1,26,31,30) 179.3775 -DE/DX = 0.0 ! ! D81 D(1,26,31,32) -1.5867 -DE/DX = 0.0 ! ! D82 D(27,26,31,30) -0.7155 -DE/DX = 0.0 ! ! D83 D(27,26,31,32) 178.3202 -DE/DX = 0.0 ! ! D84 D(26,27,28,29) -0.5474 -DE/DX = 0.0 ! ! D85 D(26,27,28,35) -179.9835 -DE/DX = 0.0 ! ! D86 D(36,27,28,29) 179.1454 -DE/DX = 0.0 ! ! D87 D(36,27,28,35) -0.2907 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) -0.1375 -DE/DX = 0.0 ! ! D89 D(27,28,29,34) -179.5817 -DE/DX = 0.0 ! ! D90 D(35,28,29,30) 179.2968 -DE/DX = 0.0 ! ! D91 D(35,28,29,34) -0.1475 -DE/DX = 0.0 ! ! D92 D(28,29,30,31) 0.3858 -DE/DX = 0.0 ! ! D93 D(28,29,30,33) -179.3822 -DE/DX = 0.0 ! ! D94 D(34,29,30,31) 179.8299 -DE/DX = 0.0 ! ! D95 D(34,29,30,33) 0.0619 -DE/DX = 0.0 ! ! D96 D(29,30,31,26) 0.0464 -DE/DX = 0.0 ! ! D97 D(29,30,31,32) -178.9844 -DE/DX = 0.0 ! ! D98 D(33,30,31,26) 179.8152 -DE/DX = 0.0 ! ! D99 D(33,30,31,32) 0.7844 -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 0.428446D+00 0.108900D+01 0.363252D+01 x 0.332725D+00 0.845703D+00 0.282096D+01 y 0.221038D+00 0.561823D+00 0.187404D+01 z 0.154926D+00 0.393783D+00 0.131352D+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 0.247229D+03 0.366356D+02 0.407626D+02 aniso 0.665568D+02 0.986270D+01 0.109737D+02 xx 0.253831D+03 0.376138D+02 0.418510D+02 yx -0.770630D+01 -0.114196D+01 -0.127060D+01 yy 0.278448D+03 0.412618D+02 0.459099D+02 zx 0.119624D+02 0.177265D+01 0.197234D+01 zy 0.705520D+01 0.104547D+01 0.116325D+01 zz 0.209408D+03 0.310310D+02 0.345267D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03850710 0.00550723 -0.03871002 6 -2.35544923 -1.53602894 1.02871229 1 -1.74016095 -2.40448821 2.80410944 6 -4.78410130 -0.14071148 1.52944931 6 -6.56624198 0.27593358 -0.36888966 6 -8.78415675 1.58557916 0.15283813 6 -9.24487904 2.50763615 2.57391837 6 -7.48032083 2.09413398 4.47828829 6 -5.27233770 0.76431017 3.95752862 1 -3.92025181 0.41766410 5.45916943 1 -7.82928033 2.78681604 6.37344934 1 -10.97356686 3.52896541 2.97552875 1 -10.15731547 1.88799863 -1.33612910 1 -6.21926281 -0.44520575 -2.25006998 8 -2.71017924 -3.44810911 -0.83244219 6 -0.28145049 -4.05523939 -1.81704893 8 1.06741380 -1.70045339 -1.81736093 6 -0.58817134 -4.96847014 -4.51651559 1 -1.64514132 -6.73805491 -4.55020279 1 -1.60139979 -3.56272505 -5.62899890 1 1.26175293 -5.29314467 -5.36492395 6 1.08598678 -5.98204719 -0.15527494 1 0.04038813 -7.75920924 -0.11886193 1 2.97175405 -6.33813903 -0.90860349 1 1.28715352 -5.29527542 1.77762259 6 -0.58800878 2.53117829 -1.25831245 6 -0.46072708 4.72537349 0.20067328 6 -0.98795368 7.07548833 -0.85183461 6 -1.63158225 7.26462834 -3.39491247 6 -1.73693189 5.08968724 -4.87010860 6 -1.21786600 2.74053399 -3.80886069 1 -1.27233788 1.06023200 -4.97182443 1 -2.21803792 5.22164558 -6.85664556 1 -2.03095879 9.09388547 -4.22387648 1 -0.87916752 8.75885741 0.30928939 1 0.06497334 4.59847933 2.17807799 1 1.28685640 0.31698051 1.51736653 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.428446D+00 0.108900D+01 0.363252D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.428446D+00 0.108900D+01 0.363252D+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 0.247229D+03 0.366356D+02 0.407626D+02 aniso 0.665568D+02 0.986270D+01 0.109737D+02 xx 0.224572D+03 0.332781D+02 0.370269D+02 yx -0.317880D+02 -0.471050D+01 -0.524114D+01 yy 0.259365D+03 0.384339D+02 0.427635D+02 zx -0.983279D-01 -0.145707D-01 -0.162121D-01 zy 0.896922D+01 0.132910D+01 0.147883D+01 zz 0.257750D+03 0.381946D+02 0.424973D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\24-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C17H18O2 R,S-acetal of hydrobenzoin C1 (PCM=chloroform )\\0,1\C,-0.0281170436,-0.0022275616,0.0069138643\C,-0.0324432957,-0.0 063345336,1.5841653983\H,1.0137673823,0.0128197483,1.9081294066\C,-0.7 598739939,1.1025682288,2.2971099467\C,-2.1302349603,1.0391853784,2.552 4888357\C,-2.7735760132,2.0845315634,3.2062360943\C,-2.0580184762,3.20 979232,3.6071183016\C,-0.6908516276,3.2788974375,3.3592609545\C,-0.046 8985614,2.2267713975,2.7152891498\H,1.022762616,2.2786175124,2.5416234 37\H,-0.1227590395,4.145523497,3.6761999388\H,-2.5616085969,4.02342231 91,4.1155445499\H,-3.8373546017,2.0205977795,3.4030609429\H,-2.6887348 855,0.1645692105,2.2468078966\O,-0.6041320433,-1.2732477313,1.89581899 37\C,-0.1982532083,-2.1787022158,0.8750743582\O,-0.1674075429,-1.38630 00424,-0.3221741414\C,-1.2558243129,-3.2567090857,0.7338951409\H,-1.30 57147677,-3.8547024885,1.6449199563\H,-2.2305789379,-2.8041793312,0.55 36318527\H,-1.0085820832,-3.9146042529,-0.1000393882\C,1.1877850271,-2 .7582607126,1.1571352703\H,1.1712343831,-3.3421128593,2.0789693708\H,1 .4895586187,-3.4091550473,0.3352416893\H,1.9344784364,-1.9695079145,1. 2568334414\C,-1.0845716026,0.8256445335,-0.690162554\C,-0.7891323349,2 .1382853593,-1.0623201956\C,-1.743017019,2.9335662691,-1.6886490698\C, -3.0072860127,2.4200327112,-1.9624043625\C,-3.3059196047,1.1077485022, -1.6076180918\C,-2.3509986286,0.3165337428,-0.9765256743\H,-2.58334099 39,-0.7078455888,-0.7179413672\H,-4.2846632511,0.696503554,-1.82605698 15\H,-3.7505138738,3.0346872832,-2.4563008827\H,-1.4958968745,3.950291 9188,-1.9707432848\H,0.19821592,2.5422494227,-0.8653374556\H,0.9535622 794,0.3488257857,-0.3250245106\\Version=ES64L-G16RevC.01\State=1-A\HF= -809.3331315\RMSD=2.183e-09\RMSF=6.078e-06\ZeroPoint=0.3082674\Thermal =0.3247006\ETot=-809.0084309\HTot=-809.0074867\GTot=-809.070134\Dipole =0.332725,0.2210381,0.154926\DipoleDeriv=0.4694891,-0.0952303,0.012753 5,-0.169019,1.0212032,-0.3121883,-0.102769,0.2328458,0.323469,0.392376 4,0.1616913,-0.0096292,-0.0399396,0.9682297,0.1958299,0.1286426,-0.252 1495,0.3980406,-0.1881237,-0.021165,-0.0447478,0.0013935,-0.0403464,-0 .0132808,-0.089812,0.0385427,-0.0641628,-0.0496776,-0.0461385,-0.08572 49,-0.0118267,0.025242,0.169987,-0.0551892,0.1234701,0.0544123,-0.0792 412,0.071366,0.0520983,0.0515538,-0.0331013,0.0249685,0.047204,-0.0009 925,-0.1427723,0.1280039,0.0344488,-0.0550155,-0.0056485,-0.0610235,0. 0429338,-0.0551475,0.0360005,-0.1255791,-0.0127019,-0.0253288,-0.02859 54,-0.0344964,0.000685,0.0656353,-0.0400838,0.0715042,-0.1196733,-0.01 34693,0.0634611,-0.0053025,0.084912,0.0484366,0.0875985,0.0139798,0.07 52429,-0.1229689,0.0737691,0.0389383,0.0113083,0.0394517,-0.1277143,-0 .0149289,-0.0436142,0.0101931,-0.1499152,-0.1097193,-0.0019154,0.04720 56,0.0142926,0.0977596,-0.0220927,0.0571431,-0.0169744,0.1355927,0.027 9062,-0.0926799,-0.0221631,-0.0884115,-0.0444257,-0.0900411,-0.0182267 ,-0.0767357,0.1176164,0.0429876,0.0708659,0.0617063,0.0671283,-0.02242 ,-0.1096875,0.0566244,-0.0994003,0.092343,-0.1124432,-0.0058354,0.0629 315,-0.0184409,0.0838863,-0.0317503,0.0407887,-0.0233658,0.1305131,0.0 612314,-0.0783987,-0.0428175,-0.0781482,0.0232986,-0.0590733,-0.024480 7,-0.0661077,0.135744,-0.5534273,0.040786,0.095143,0.1788852,-1.567510 6,-0.2729565,0.0656674,-0.1192565,-0.8538558,0.8693141,-0.2475953,-0.0 061667,-0.2417054,1.6299633,-0.0668633,0.0932419,-0.0965697,1.1077336, -0.4924028,0.1242361,-0.0228497,0.2777238,-1.6071268,0.3774129,-0.0549 85,0.1366596,-0.9183193,-0.0956854,-0.1514252,-0.0124018,-0.0644145,-0 .1036697,-0.0070656,-0.0324052,-0.018237,0.0731008,0.0788291,-0.016871 5,-0.0266436,-0.0132231,-0.0089213,0.0766759,0.0053228,0.1295241,-0.06 52352,-0.118067,0.0609554,-0.0435288,0.0916627,0.0372032,0.0153589,-0. 0382289,0.0053163,0.0826908,0.0579807,0.0247814,0.0595458,0.0104548,-0 .0179206,-0.0779461,0.0340252,-0.1290442,-0.0307403,-0.2322739,0.16901 39,-0.0541362,0.049199,-0.0691159,-0.0015833,-0.0685093,0.0181352,0.04 37951,0.0521728,0.0135244,0.0255231,0.0291256,-0.009198,0.0985141,-0.0 230427,0.1371218,-0.0767763,0.0558828,0.0550295,0.0140522,0.0588704,-0 .0241681,-0.0880454,0.0538104,-0.1202326,-0.0412494,-0.037017,-0.10615 58,-0.0252407,-0.131388,-0.0450701,-0.0137192,-0.025291,-0.0035433,0.0 797706,-0.0504617,-0.0404885,0.1295708,-0.0420825,-0.0705743,-0.116639 ,0.1031453,-0.0943652,0.0325142,0.0213433,0.097554,-0.0067781,0.097736 9,-0.1040728,0.0316051,0.0447687,0.0183156,-0.1545425,-0.0398446,0.021 6797,0.033859,0.0479507,0.0943338,-0.0786153,0.0158046,-0.0636356,-0.1 247764,0.0007409,-0.0301233,0.0506082,-0.03045,-0.0240115,-0.0414958,0 .0619279,-0.0511768,-0.1284029,0.1087499,0.0785045,0.0797821,0.0480601 ,-0.0280298,-0.0329713,0.069071,-0.0172457,-0.1230086,-0.1117848,0.060 1752,-0.0397132,0.030357,0.0335548,-0.0096352,-0.0430713,-0.0097525,-0 .1739322,0.1071718,-0.0611142,0.0176943,-0.0568145,-0.0371453,0.050880 1,0.0101689,0.0490229,0.1320726,-0.0879487,-0.0676084,-0.0766779,-0.07 95343,0.0541673,0.0056735,-0.0530012,0.0037025,0.1288689,-0.0083533,0. 0767222,-0.0950118,0.0773915,0.0215764,0.0823306,-0.085933,0.0745079,0 .0956849,0.0756862,-0.049461,-0.012018,-0.0438031,-0.0978596,0.0871995 ,-0.008942,0.0692273,0.1230488,-0.0812507,-0.0669636,-0.0595632,-0.049 3818,0.0712559,-0.00095,-0.0682605,-0.0047287,0.1386145,-0.1497419,-0. 0592347,0.0209437,-0.0574218,-0.0673701,0.048925,0.0296567,0.0341813,- 0.0097154\Polar=253.8307388,-7.7063032,278.4484292,11.9624459,7.055198 9,209.4078203\Quadrupole=4.5791665,4.6222148,-9.2013814,0.4126772,1.63 94947,-0.0226126\PG=C01 [X(C17H18O2)]\NImag=0\\0.56361041,0.04394329,0 .45642670,-0.02512893,-0.07384363,0.40320857,-0.07807006,0.00630182,-0 .01512603,0.57809489,0.00515501,-0.05452530,0.01463070,-0.01871930,0.4 7322301,0.00125525,-0.00877715,-0.09646081,0.02682075,0.06860530,0.398 46095,-0.00060563,0.00028662,0.00107038,-0.26966445,0.00880119,-0.0731 0797,0.29780242,0.00078866,0.00211336,0.00064653,0.00916723,-0.0496567 5,-0.00015608,0.00110655,0.06489697,-0.02934429,0.00388364,-0.01724390 ,-0.07462656,-0.00038771,-0.07078048,0.07330749,0.00159696,0.08210212, 0.00266600,-0.00020090,0.00603924,-0.12633181,0.04094999,0.02784005,-0 .01842995,0.02391982,0.01734796,0.64447596,-0.00196874,0.00180862,-0.0 1372274,0.03817468,-0.13357472,-0.03244914,0.00305547,0.00030696,-0.00 409015,0.05464359,0.54902073,0.01335375,-0.01950776,-0.01173600,0.0313 9700,-0.04852036,-0.09873739,-0.00410682,0.00444818,0.00393611,-0.0720 0190,0.17622336,0.27729240,-0.00072862,-0.00076533,-0.00205297,-0.0136 1589,0.01063869,0.00704143,0.00002824,0.00079860,-0.00006680,-0.297741 63,0.00916936,0.05516408,0.64595782,0.00113172,-0.00008373,0.00155401, 0.02693233,0.00333397,-0.00469255,0.00280293,-0.00364571,-0.00222239,- 0.04521847,-0.11749432,-0.01693821,0.07306912,0.61673194,-0.00005746,0 .00039340,0.00042547,0.01723600,0.00151420,0.00003987,0.00091380,-0.00 202981,-0.00039058,0.02956301,-0.02800028,-0.08668082,-0.07378571,0.22 095032,0.26362973,-0.00038799,0.00008270,-0.00020212,-0.00504531,-0.00 313052,0.00082903,-0.00052659,0.00094792,0.00048924,-0.02336991,0.0256 1846,0.01987414,-0.17036279,0.09213921,0.06790625,0.71259047,-0.000300 04,-0.00139890,-0.00010703,-0.00217855,0.00257364,-0.00234323,-0.00090 982,0.00086164,-0.00012363,0.06775702,0.03386458,0.00024578,0.03425503 ,-0.22992639,-0.09106633,0.04698512,0.55566893,-0.00090467,0.00059100, -0.00010788,0.00215784,-0.00108184,0.00595710,0.00014876,-0.00048881,- 0.00065480,0.03910957,0.00736393,0.00263693,0.03967316,-0.10190155,-0. 12303292,-0.10016627,0.19639495,0.25458779,0.00067012,0.00053632,-0.00 074393,-0.00187355,-0.00065862,0.00121558,0.00055979,-0.00004622,0.000 45666,-0.05221992,-0.02992068,-0.00613276,0.06334155,-0.01913216,-0.02 029339,-0.17959028,-0.05815628,-0.00349263,0.65215761,0.00020462,0.000 01755,0.00029533,-0.00091628,-0.00003187,0.00059757,0.00023102,-0.0001 2445,0.00002212,-0.02964615,-0.01719588,0.00112473,0.02219196,-0.04583 322,-0.03098820,-0.11427359,-0.24517181,-0.06439709,0.00997607,0.60113 581,0.00011697,-0.00029497,0.00044084,-0.00035027,0.00060029,-0.001179 17,-0.00004067,0.00005935,0.00007625,-0.00491269,0.00078561,-0.0050793 8,-0.00101068,-0.02250679,-0.00302573,-0.03148854,-0.07642272,-0.09519 102,-0.10336089,0.22750889,0.26890781,-0.00057667,0.00005573,0.0008261 4,-0.00082790,-0.00317092,-0.00128752,-0.00011668,-0.00013342,-0.00011 179,0.06277362,0.02181627,-0.00066825,-0.04803554,0.02355370,0.0198859 9,-0.03042987,-0.06927813,-0.02644998,-0.31864198,0.01309185,0.0595678 0,0.65983778,0.00073384,-0.00029842,-0.00039338,-0.00473785,-0.0003013 1,-0.00181533,0.00027641,-0.00017957,0.00037319,-0.02018978,-0.0453769 3,-0.02189499,0.02376664,-0.01277836,-0.00735153,-0.02820752,0.0236720 5,0.01365158,-0.04292356,-0.11804428,-0.01824513,0.07574438,0.60632315 ,0.00008960,0.00065097,-0.00036573,-0.00225045,-0.00133931,0.00768794, 0.00098135,0.00028174,0.00016499,-0.02073267,-0.03155441,-0.00454264,0 .01977364,-0.00766771,-0.01388300,-0.00600919,0.02144961,0.02047155,0. 03148584,-0.02953563,-0.08587626,-0.06851488,0.21729897,0.25714937,0.0 0007243,0.00126893,-0.00012110,0.01212384,0.00897388,0.00312216,0.0009 4480,0.00199465,0.00091623,-0.17740373,-0.10980939,-0.03315196,-0.0299 6159,-0.02824861,-0.00610543,-0.00085238,-0.00080326,-0.00134091,-0.02 398300,0.02565166,0.01908892,-0.16933680,0.09197402,0.06647251,0.70921 276,-0.00052007,-0.00075077,0.00259784,-0.00662345,-0.02337824,-0.0134 9652,-0.00285906,0.00063898,0.00019009,-0.05182017,-0.23284771,-0.0720 8984,-0.06851459,0.02420363,0.02038463,-0.00197538,-0.05645753,-0.0243 4014,0.06759509,0.03318774,-0.00111588,0.03535027,-0.22966484,-0.08887 670,0.03271621,0.55557744,-0.00029357,0.00003650,-0.00001656,-0.006309 55,-0.01619399,-0.00344735,-0.00047738,-0.00027711,0.00012433,-0.00603 067,-0.06154057,-0.09463014,-0.02476564,0.01229906,0.01937816,-0.00187 713,-0.02322411,-0.01802465,0.03896355,0.00696341,0.00396779,0.0383410 2,-0.10047230,-0.12095553,-0.09272362,0.20085794,0.25314239,0.00001903 ,-0.00029230,0.00007978,-0.00001019,0.00185859,-0.00016740,0.00056416, -0.00057565,-0.00025504,-0.01339486,0.00087771,0.00349086,0.00047354,- 0.00348107,-0.00066995,0.00055178,0.00002442,-0.00027597,0.00113739,0. 00224104,0.00218789,-0.01067069,-0.00267338,0.00168776,-0.32141031,-0. 01510576,0.04525727,0.34288567,-0.00006323,-0.00003081,-0.00004315,-0. 00207544,0.00013174,0.00188205,0.00105536,-0.00029814,0.00008491,-0.02 453985,0.00281690,0.00426742,-0.00268235,-0.00266891,-0.00400134,0.000 14414,-0.00123887,-0.00017421,0.00139673,-0.00192559,-0.00484964,0.024 78881,0.00556602,-0.00375716,-0.01496529,-0.05666023,-0.00707245,0.016 49040,0.05380285,-0.00004378,-0.00037683,-0.00012128,-0.00076889,0.000 66780,-0.00319668,-0.00044298,-0.00015675,0.00003993,-0.00911800,0.000 02841,0.00542988,0.00030278,-0.00390721,0.00453354,-0.00020639,0.00007 314,-0.00077938,0.00167295,-0.00503546,0.00439643,0.01513301,0.0013433 7,0.00090102,0.04497788,-0.00670098,-0.04789587,-0.05091483,0.01117861 ,0.04017364,-0.00004839,-0.00001559,0.00001332,0.00051766,0.00038481,0 .00010118,-0.00001466,-0.00000445,-0.00003976,-0.00035271,0.00218424,0 .00264191,-0.00075438,0.00075136,0.00030302,-0.00507826,0.00034878,0.0 0269178,-0.01110692,-0.02627043,-0.01017831,-0.13476965,-0.11675906,-0 .03841389,0.01149432,0.01291058,0.00484122,0.00076702,-0.00013053,-0.0 0101130,0.13889298,0.00005791,-0.00004396,0.00014096,-0.00105963,-0.00 000600,-0.00000796,0.00005354,-0.00002295,0.00000603,0.00283484,-0.000 59845,-0.00445760,0.00082893,-0.00002968,0.00029754,-0.00042865,0.0029 0323,-0.00207490,0.00071028,0.00257203,-0.00054834,-0.11649489,-0.2308 9995,-0.07320009,-0.01417797,-0.01475627,-0.00613851,0.00051082,0.0001 3608,0.00196691,0.12688783,0.24182219,-0.00000600,-0.00009543,0.000134 28,-0.00045668,-0.00016030,0.00014236,-0.00002158,-0.00001455,0.000000 25,0.00309815,-0.00401129,0.00467708,0.00022533,0.00038833,-0.00078850 ,0.00227479,-0.00237868,0.00551945,0.00368162,0.00506549,0.00512077,-0 .03867632,-0.07319663,-0.06499479,-0.00873850,-0.01169268,-0.00100236, -0.00062973,0.00212895,-0.00290423,0.04028041,0.08215155,0.05802737,0. 00000751,-0.00003293,-0.00003518,0.00004530,-0.00001606,-0.00021115,0. 00004168,-0.00004980,-0.00000413,-0.00091597,-0.00062622,-0.00032228,- 0.00077920,-0.00347141,-0.00001802,0.01173432,-0.01322394,-0.00833196, -0.11855897,0.09374495,0.06364679,-0.00944693,0.02484676,0.01502911,-0 .00503513,-0.00194984,0.00156479,-0.00064343,0.00119957,0.00073038,0.0 0112319,0.00003576,-0.00104505,0.12124504,-0.00002767,0.00005654,0.000 05895,-0.00002694,-0.00000660,0.00051262,0.00011018,-0.00001862,-0.000 01249,-0.00071924,-0.00024933,0.00046007,-0.00427397,-0.00134977,-0.00 325395,0.01390681,-0.01453528,-0.01172009,0.09376981,-0.21026632,-0.10 566433,-0.00225122,0.00503974,0.00140650,-0.00116658,0.00263462,-0.002 07229,-0.00017875,0.00010988,-0.00001687,0.00077793,-0.00018397,0.0017 3391,-0.10098628,0.21941956,0.00003580,-0.00012817,0.00005210,-0.00002 418,0.00026838,-0.00092246,-0.00011680,-0.00004383,-0.00002691,-0.0003 7241,0.00071828,-0.00048207,-0.00025607,-0.00357525,0.00543495,0.00509 703,-0.00569284,-0.00072647,0.06371694,-0.10582059,-0.10207225,0.00139 894,-0.00431577,0.00074648,0.00189431,-0.00185567,0.00597701,0.0000050 0,-0.00027581,0.00005630,-0.00064944,0.00191157,-0.00292254,-0.0701612 9,0.11727493,0.09789516,-0.00002033,0.00004808,-0.00018316,-0.00046592 ,-0.00076563,-0.00016295,-0.00013862,0.00018233,0.00011145,0.00111227, 0.00192056,0.00239910,-0.01038794,-0.00248281,0.00174295,-0.32300851,- 0.01788868,0.05254398,-0.01175681,0.00112385,0.00380305,0.00067042,-0. 00346857,-0.00034407,0.00058863,0.00014287,-0.00024374,-0.00014469,0.0 0010693,-0.00015661,-0.00068060,0.00010910,0.00022493,0.00071061,0.000 23427,-0.00087365,0.34273998,0.00001576,-0.00002969,0.00016348,0.00108 152,0.00067567,-0.00006058,0.00020224,-0.00025577,-0.00009349,0.001495 98,-0.00184092,-0.00509233,0.02439989,0.00534227,-0.00428771,-0.017944 33,-0.05679076,-0.00576027,-0.02607691,0.00297620,0.00542634,-0.002677 55,-0.00256244,-0.00417616,0.00009473,-0.00121830,-0.00016907,0.000084 94,-0.00008939,0.00048015,-0.00130502,-0.00000026,0.00016503,0.0009792 6,0.00021494,0.00181030,0.01991623,0.05354744,0.00004933,-0.00001063,0 .00005660,0.00064387,0.00015817,0.00015572,0.00011452,-0.00019341,-0.0 0021212,0.00181981,-0.00487969,0.00449039,0.01525545,0.00136593,0.0009 6476,0.05256970,-0.00577153,-0.05099962,-0.00958477,-0.00041142,0.0052 2260,-0.00000044,-0.00399603,0.00511703,-0.00033001,-0.00011107,-0.000 86244,-0.00012559,0.00048749,-0.00083456,-0.00043423,-0.00010596,0.000 20058,-0.00050656,0.00198529,-0.00284245,-0.05827115,0.00947138,0.0425 6318,-0.00022563,-0.00014297,0.00016785,-0.00004586,-0.00162650,-0.001 05758,0.00018165,0.00010871,-0.00005244,-0.01151551,-0.02593044,-0.009 44092,-0.13427734,-0.11849014,-0.03687485,0.01177864,0.01327504,0.0048 9860,-0.00040313,0.00201135,0.00269692,-0.00060302,0.00071844,0.000292 89,-0.00511980,0.00050791,0.00274713,-0.00072469,-0.00128521,-0.000440 37,0.00005023,0.00001117,-0.00025630,0.00035873,0.00069905,0.00026237, 0.00073084,-0.00009371,-0.00111182,0.13845085,-0.00027630,0.00040102,- 0.00012151,0.00038374,-0.00146449,0.00130339,-0.00015946,-0.00003311,0 .00011762,-0.00118851,0.00229140,-0.00047615,-0.11976237,-0.23630693,- 0.07145125,-0.01330680,-0.01418491,-0.00590991,0.00262825,-0.00039515, -0.00433000,0.00063742,0.00005842,0.00033210,-0.00020818,0.00235326,-0 .00196862,0.00017975,0.00004563,-0.00014114,0.00000874,-0.00025297,0.0 0040786,-0.00064975,-0.00071696,-0.00025362,0.00051468,0.00017598,0.00 197392,0.12917256,0.24869242,0.00046121,-0.00063722,0.00010992,-0.0004 3476,0.00089507,-0.00308552,-0.00016312,0.00029354,0.00017113,0.002298 15,0.00531162,0.00614926,-0.03648998,-0.07133338,-0.06467908,-0.008599 60,-0.01176112,-0.00039816,0.00298977,-0.00437244,0.00465137,0.0003675 0,0.00026316,-0.00085542,0.00210715,-0.00217434,0.00503930,0.00035141, 0.00012791,0.00025919,-0.00023696,0.00042725,-0.00084582,-0.00038848,- 0.00058260,-0.00006413,-0.00079823,0.00218360,-0.00297189,0.03821417,0 .08130139,0.05782145,0.00046266,-0.00421962,0.01295714,-0.10089624,-0. 03693034,0.02732237,-0.01309111,-0.03813324,0.01144027,0.01141388,0.01 015103,-0.00503034,-0.00316239,0.00027925,-0.00045588,0.00152677,0.000 47831,0.00005546,-0.00002193,0.00037063,0.00017472,0.00052433,0.000491 10,0.00067215,-0.00150651,0.00107200,0.00131726,0.00029632,0.00056306, 0.00005653,-0.00005638,0.00015579,0.00004977,0.00006144,0.00013781,0.0 0000102,0.00002456,-0.00014648,-0.00002510,0.00085956,0.00180740,0.000 23181,0.18985459,-0.01485611,-0.02829966,0.02502269,-0.05062983,-0.141 92726,0.03524216,-0.01731699,-0.01632082,0.00229542,-0.01238424,-0.039 25756,0.00536983,-0.00191719,0.00060116,-0.00046470,-0.00074205,-0.000 27549,-0.00019598,0.00041103,-0.00073035,-0.00038640,-0.00105707,-0.00 024945,-0.00152347,0.00553702,-0.00242515,-0.00046785,0.00001111,0.000 28040,0.00066264,0.00017124,-0.00053311,-0.00043268,0.00015793,-0.0001 8274,-0.00004461,0.00028390,-0.00011795,0.00002776,0.00018517,-0.00054 517,0.00010224,0.05086035,0.38254805,0.01802097,0.01542545,-0.02754020 ,0.02461523,0.00757446,-0.07988359,0.00032400,-0.00643197,0.00615890,- 0.01037710,-0.01894915,0.00651249,0.00085582,-0.00080185,0.00032707,-0 .00054176,0.00053138,0.00027909,-0.00055547,-0.00066670,-0.00019424,-0 .00005019,-0.00085377,-0.00134803,0.00311857,-0.00204939,-0.00093702,0 .00012944,-0.00000769,0.00029300,0.00010085,-0.00030230,-0.00029966,0. 00004990,-0.00010958,-0.00003352,0.00011810,-0.00000304,0.00000428,-0. 00021575,-0.00042405,-0.00049503,-0.09940707,0.03868846,0.28424305,-0. 00863502,-0.01103820,0.00301562,0.00703370,-0.00608756,-0.01141692,-0. 00160889,-0.00378025,-0.00022746,-0.00233110,-0.00098224,0.00181981,0. 00002197,0.00058834,0.00001502,-0.00005874,-0.00001578,-0.00017844,0.0 0010101,-0.00012653,-0.00004833,-0.00008425,-0.00000737,-0.00030711,0. 00065246,-0.00063198,-0.00036628,0.00009062,-0.00001870,0.00012957,0.0 0001545,-0.00010912,-0.00004377,0.00003999,-0.00005288,0.00003173,0.00 004010,0.00000204,-0.00002385,0.00007804,0.00008457,0.00027366,-0.0903 1437,0.01951706,0.03299092,0.50289474,-0.00194118,-0.04198698,0.023490 48,0.00075426,-0.05364177,-0.02015189,0.00207265,0.00275672,-0.0000501 9,-0.00225849,-0.00458089,0.00049955,-0.00090789,0.00093661,0.00053768 ,0.00020285,0.00000910,-0.00029455,-0.00015967,0.00046509,0.00036679,- 0.00027460,0.00002545,-0.00013572,0.00010048,-0.00031895,0.00003995,0. 00005386,-0.00016017,-0.00002346,0.00003647,0.00014753,0.00001477,-0.0 0001828,0.00010428,0.00009440,-0.00018639,0.00011191,0.00005648,0.0008 9127,-0.00007565,-0.00006936,0.00784980,-0.11370587,-0.01724251,0.0336 2546,0.54611641,0.00679064,0.03461437,0.01243848,-0.01461433,-0.029862 62,0.00363935,0.00337472,0.00285010,-0.00043352,0.00092235,0.00501462, -0.00452618,-0.00036783,0.00020672,0.00037559,0.00028574,0.00009325,-0 .00004331,-0.00012613,0.00039915,0.00018972,0.00023370,0.00008418,0.00 069636,-0.00119746,0.00065380,0.00059048,0.00006356,-0.00010817,-0.000 16738,-0.00003027,0.00021030,0.00011665,-0.00002602,0.00011074,0.00006 798,-0.00014851,0.00005981,0.00007802,0.00095561,-0.00022872,-0.000113 43,0.03042848,-0.03910127,-0.10573716,0.02108094,0.01159325,0.37818593 ,-0.05603829,-0.01918911,-0.00921250,0.00034917,-0.00609913,0.00144123 ,0.00041245,0.00087140,0.00045787,-0.00012518,0.00012420,-0.00004347,- 0.00018432,-0.00017214,-0.00007836,0.00013778,-0.00005432,-0.00001274, 0.00006886,0.00009375,0.00003035,-0.00009239,0.00007241,0.00005893,-0. 00001672,-0.00005550,-0.00007912,0.00003739,0.00000712,0.00006231,0.00 000390,0.00001291,0.00000907,0.00000530,0.00001490,0.00000224,-0.00000 272,-0.00001248,-0.00000664,0.00013334,-0.00001088,-0.00008032,0.00534 630,0.00009582,0.02231054,-0.05776936,0.00231583,-0.01157364,0.0904537 7,-0.01281307,-0.15954755,-0.03873880,0.00000017,-0.02596167,-0.026615 85,0.00030954,0.00067617,-0.00046697,-0.00243863,0.00338412,-0.0034772 8,-0.00007511,-0.00069350,-0.00045393,0.00005126,0.00000097,0.00023638 ,0.00019384,-0.00028929,-0.00025058,0.00013160,-0.00014408,0.00046382, 0.00051062,-0.00037490,-0.00032823,-0.00003681,0.00009005,-0.00006683, 0.00000046,-0.00013222,-0.00003223,0.00003281,-0.00002235,-0.00006197, 0.00011737,-0.00007898,-0.00001010,0.00015763,0.00000446,-0.00006246,- 0.00530880,0.00863923,0.00522251,0.00345571,-0.10376039,0.03117445,0.0 1947438,0.39252623,-0.00429978,-0.01242142,-0.09219025,0.00373749,-0.0 2082244,-0.02505315,-0.00088138,-0.00021245,-0.00021276,-0.00094475,0. 00268620,-0.00254682,0.00007971,-0.00076614,-0.00030165,-0.00004474,-0 .00034147,0.00039316,0.00027759,-0.00038565,-0.00032237,0.00012523,-0. 00009632,0.00013754,0.00082613,-0.00039502,0.00001039,-0.00012387,0.00 009388,-0.00009531,-0.00001181,-0.00012844,-0.00008568,0.00001229,-0.0 0003501,-0.00010565,0.00013392,-0.00006745,-0.00005958,-0.00031788,0.0 0020737,-0.00026190,0.00858952,-0.01377739,-0.07394569,-0.01249699,0.0 0781468,-0.12217700,0.01108109,-0.02019553,0.32527002,-0.00027021,0.00 149515,0.00030199,-0.00002073,0.00204821,0.00144579,0.00021309,0.00050 699,-0.00000398,0.00057924,0.00036417,-0.00030813,0.00013349,0.0000622 2,0.00003844,-0.00004464,-0.00002113,0.00000215,-0.00001856,0.00003498 ,0.00002035,0.00003353,0.00000764,0.00006319,-0.00024614,0.00016908,0. 00010871,-0.00001473,-0.00001002,-0.00002987,-0.00000940,0.00002790,0. 00001803,-0.00001059,0.00000333,-0.00000318,-0.00001610,0.00001439,0.0 0001261,-0.00003210,0.00001517,0.00002770,0.00876263,0.00697103,-0.000 86160,-0.14400974,-0.06080982,-0.01043490,0.00195627,-0.00444207,0.004 40090,0.53527883,-0.00197652,0.00035051,0.00164232,0.00016638,-0.00017 951,-0.00288127,-0.00048499,-0.00064441,-0.00001632,-0.00060923,-0.000 37609,0.00020116,-0.00005748,-0.00004530,-0.00006559,0.00001950,0.0000 0296,0.00001640,0.00001123,-0.00003291,-0.00002083,-0.00003006,-0.0000 3017,-0.00004689,0.00022515,-0.00018566,-0.00010295,0.00001918,0.00001 064,0.00002563,0.00000769,-0.00003063,-0.00001755,0.00000855,-0.000007 75,-0.00000370,0.00001787,-0.00001125,-0.00001311,0.00001333,0.0000016 1,-0.00000418,-0.01464660,-0.03047368,-0.01183565,-0.04963803,-0.12036 316,-0.00799709,-0.01447018,-0.02500301,0.00914378,-0.05730455,0.53020 848,0.00392757,0.00012980,-0.00420604,0.00040400,-0.00027277,-0.005485 97,-0.00042477,-0.00056308,0.00030236,-0.00082371,-0.00084998,0.000662 46,-0.00000343,0.00005552,-0.00001373,-0.00001669,0.00000156,-0.000052 21,0.00002185,-0.00003964,-0.00001650,-0.00007148,-0.00003899,-0.00013 256,0.00032494,-0.00025845,-0.00014339,0.00001117,-0.00000168,0.000042 63,0.00001083,-0.00004067,-0.00002614,0.00001068,-0.00002027,0.0000056 6,0.00002176,-0.00000870,-0.00000980,-0.00002732,0.00004237,0.00006422 ,-0.01646607,-0.03245257,-0.00481509,-0.00938350,-0.00907929,-0.076382 96,0.01746544,0.03390189,-0.00319032,-0.00501030,-0.00660560,0.5773507 4,-0.00067185,0.00033576,0.00097107,-0.00002881,-0.00006240,0.00028090 ,-0.00000369,0.00001583,-0.00002590,0.00000465,0.00005891,-0.00005570, 0.00000143,-0.00001883,0.00000582,0.00000109,-0.00000384,0.00000814,0. 00000309,-0.00000555,-0.00000408,0.00000244,-0.00000014,0.00000810,-0. 00000223,0.00000048,-0.00000180,-0.00000198,0.00000168,0.00000047,-0.0 0000106,-0.00000231,-0.00000074,0.00000044,-0.00000015,-0.00000265,0.0 0000045,0.00000180,-0.00000091,-0.00000595,0.00000779,-0.00002088,0.00 059859,0.00131175,-0.00013520,-0.00007369,-0.00897018,0.02073880,-0.00 141513,-0.00571666,-0.00010299,-0.04926997,-0.00597456,0.00679755,0.04 944807,-0.00103705,0.00087783,0.00095692,0.00013668,-0.00013948,0.0004 1414,0.00001432,0.00005988,-0.00004448,-0.00001382,0.00010512,-0.00005 779,-0.00000318,-0.00003059,-0.00002921,0.00000284,0.00000486,-0.00000 464,0.00000853,-0.00001318,-0.00000841,0.00000624,0.00000460,0.0000069 9,0.00000579,-0.00000370,-0.00000205,0.00000259,0.00000278,0.00000397, 0.00000059,-0.00000285,0.00000075,0.00000125,-0.00000095,0.00000063,0. 00000637,-0.00000756,0.00000142,0.00000871,-0.00001206,0.00002386,0.00 030280,0.00168935,-0.00063899,0.00229684,-0.01185414,0.02067233,-0.003 15883,-0.00521841,-0.00007109,-0.00751810,-0.12470299,0.11974952,0.009 01202,0.13369680,0.00015075,-0.00072768,0.00015947,0.00012557,0.000302 57,0.00022423,0.00001905,0.00003099,-0.00000110,0.00005590,-0.00001061 ,-0.00002144,-0.00000115,0.00000916,0.00001624,0.00000280,0.00000026,0 .00000291,-0.00000579,0.00000804,0.00000641,0.00000297,0.00000135,0.00 000315,-0.00002481,0.00001672,0.00001384,-0.00000033,-0.00000163,-0.00 000508,-0.00000033,0.00000534,0.00000202,-0.00000163,0.00000320,0.0000 0030,-0.00000486,0.00000314,-0.00000005,0.00000526,-0.00000283,-0.0000 1393,-0.00003334,0.00021073,0.00049405,-0.00074595,-0.00301672,0.00124 851,-0.00036573,-0.00025222,0.00105834,0.00988098,0.12234120,-0.232680 93,-0.00935302,-0.13373632,0.25112576,-0.00001238,-0.00010230,0.000067 71,0.00016731,-0.00018472,0.00000626,0.00015293,0.00019491,0.00001789, -0.00001162,-0.00004890,0.00004140,-0.00004121,-0.00005005,-0.00001521 ,0.00002815,0.00001199,0.00000232,-0.00000190,0.00000266,0.00000108,-0 .00000217,0.00000323,0.00000124,0.00001481,-0.00001275,0.00000341,0.00 000023,0.00000585,-0.00000158,0.00000110,0.00000177,-0.00000179,0.0000 0122,0.00000372,0.00000064,0.00000026,-0.00000225,-0.00000238,0.000052 12,-0.00001989,-0.00002819,0.00242141,0.00104758,0.00098377,-0.0240856 5,0.01221787,-0.00433765,0.00260200,0.00079023,-0.00015126,-0.25777538 ,0.09907915,-0.03912380,0.00305444,-0.00131740,-0.00005681,0.28120948, 0.00004429,-0.00000932,-0.00005141,-0.00000156,0.00010846,0.00010874,0 .00005486,0.00010704,0.00000514,0.00006725,0.00000375,-0.00001318,-0.0 0000977,-0.00003660,0.00001151,0.00001446,0.00000372,0.00000097,-0.000 00455,0.00001088,0.00000366,0.00000286,0.00000491,0.00000891,-0.000027 45,0.00001516,0.00000678,0.00000014,0.00000062,-0.00000413,-0.00000024 ,0.00000532,0.00000290,-0.00000073,0.00000488,0.00000074,-0.00000485,0 .00000236,0.00000081,-0.00000529,-0.00003178,-0.00004617,0.00060254,0. 00198900,0.00116409,-0.02353048,0.00875499,-0.00448154,0.00114217,0.00 184788,-0.00102069,0.10358130,-0.09606238,0.01943578,0.01486017,-0.007 27824,0.00132075,-0.10920332,0.10159979,0.00002024,0.00007764,0.000059 90,0.00001546,-0.00013240,0.00010561,0.00003839,0.00006124,-0.00003776 ,-0.00000030,0.00005446,0.00001420,-0.00005553,-0.00006108,-0.00004355 ,0.00002861,0.00001719,0.00000055,-0.00000190,0.00000387,-0.00000111,0 .00000506,0.00001001,0.00000911,0.00000571,0.00000012,-0.00000621,0.00 000684,0.00000441,0.00000135,0.00000220,0.00000277,0.00000211,0.000001 42,0.00000506,0.00000349,0.00000181,-0.00000850,-0.00000064,0.00002860 ,-0.00005726,-0.00000724,-0.00011512,0.00051694,0.00022497,-0.00283206 ,0.00161856,-0.00286340,0.00066843,-0.00037383,0.00022095,-0.03914987, 0.01858044,-0.05369648,-0.02436975,0.01019383,-0.00329181,0.04385866,- 0.02087446,0.05307399,0.00018890,0.00000217,-0.00023316,0.00062308,-0. 00032014,-0.00110638,-0.00010836,-0.00004798,-0.00000617,-0.00030802,- 0.00024340,0.00018927,-0.00004325,-0.00003893,-0.00003234,0.00001873,0 .00001696,-0.00001009,0.00000438,-0.00001635,-0.00000778,-0.00002235,- 0.00000992,-0.00003245,0.00012689,-0.00008488,-0.00005131,0.00000378,0 .00000410,0.00001415,0.00000586,-0.00001376,-0.00000922,0.00000489,-0. 00000261,0.00000288,0.00000927,-0.00000932,-0.00000462,0.00001601,-0.0 0002803,-0.00000219,-0.00231370,-0.00532237,-0.00020318,0.00640628,-0. 01117962,-0.01857980,0.00037281,0.00135435,-0.00012084,-0.06309825,0.0 3754808,0.04864935,-0.00135608,0.00053496,0.00059582,-0.00499095,0.015 94467,0.02249695,0.06464099,0.00034300,-0.00009693,-0.00022044,0.00011 023,0.00077734,-0.00149846,-0.00023505,-0.00038763,0.00009272,-0.00030 143,-0.00020587,0.00018592,0.00000417,0.00000230,-0.00001965,-0.000010 42,-0.00000257,-0.00001035,0.00000856,-0.00002997,-0.00001559,-0.00001 965,-0.00002193,-0.00004235,0.00014285,-0.00009186,-0.00004098,0.00000 385,0.00000875,0.00001601,0.00000373,-0.00002061,-0.00001365,0.0000053 6,-0.00001102,-0.00000233,0.00001475,-0.00000699,-0.00000598,-0.000042 24,0.00003016,0.00002976,-0.00376918,-0.00553909,-0.00032511,0.0089707 4,-0.01319439,-0.01797273,0.00009053,0.00187992,0.00050130,0.03498833, -0.14160695,-0.12161400,-0.00439576,0.01258412,0.01366797,0.00199297,- 0.00783036,-0.00937059,-0.03843273,0.15262941,-0.00015352,-0.00025452, 0.00011882,0.00018293,0.00070266,-0.00010011,-0.00004546,-0.00012625,0 .00003912,-0.00004935,-0.00003009,0.00006157,0.00000210,-0.00000439,-0 .00000825,-0.00000772,-0.00000653,0.00000255,0.00000613,-0.00001435,-0 .00000882,-0.00000297,-0.00000250,-0.00001464,0.00005269,-0.00001607,- 0.00000076,-0.00000234,0.00000552,0.00000703,0.00000004,-0.00000854,-0 .00000524,0.00000242,-0.00000547,-0.00000220,0.00000622,-0.00000133,-0 .00000287,-0.00002632,0.00000590,-0.00000414,-0.00056117,-0.00092073,0 .00099136,0.00192245,0.00032505,-0.00387758,-0.00006909,0.00034290,0.0 0056903,0.04580248,-0.12386814,-0.20223800,0.00569655,-0.01649518,-0.0 1899085,-0.00073256,0.00454888,0.00538031,-0.05177616,0.13559361,0.217 43206,0.00080105,0.00098125,0.00072263,0.00089658,0.00093169,0.0006736 0,-0.00054313,0.00056316,-0.00046475,-0.00030809,-0.00022954,-0.000102 47,-0.00002536,0.00011088,0.00007553,-0.00003330,-0.00001034,0.0000157 3,-0.00002290,0.00002386,0.00001123,0.00000563,0.00000928,0.00000154,- 0.00001893,0.00002111,0.00000819,-0.00000407,-0.00003794,-0.00001345,0 .00000096,0.00001859,0.00000589,-0.00000590,0.00001041,0.00000755,-0.0 0002022,0.00001535,0.00001018,0.00005330,-0.00002300,-0.00001468,-0.00 976136,0.01294316,0.00759443,-0.16411444,0.02274772,-0.02007768,0.0033 8625,0.00191133,-0.00464769,-0.02907329,0.00468443,-0.00608659,0.00039 034,0.00095398,-0.00018766,-0.00226359,-0.00239514,-0.00029474,0.00037 259,0.00088736,0.00022572,0.48385753,0.00184485,0.00195325,0.00131568, 0.00334672,0.00188544,-0.00088116,-0.00001787,-0.00059005,-0.00024516, -0.00039681,-0.00016111,0.00002223,0.00006656,-0.00011661,-0.00002854, -0.00006231,-0.00001421,0.00002931,0.00000290,-0.00006131,-0.00003560, -0.00002233,-0.00004787,-0.00004225,0.00018232,-0.00005999,-0.00004324 ,-0.00002472,-0.00000347,0.00000642,0.00000434,-0.00002928,-0.00001879 ,-0.00000025,-0.00001713,-0.00001010,0.00002027,-0.00001137,-0.0000091 5,-0.00018283,-0.00000959,0.00000070,0.02757532,-0.01840209,-0.0071762 8,0.01673481,-0.08668876,0.00219503,0.01978855,-0.01540232,0.01856150, -0.02094428,0.01136319,-0.00403434,0.00044325,0.00039430,0.00015020,-0 .00510512,-0.00307537,-0.00076620,0.00046981,0.00037018,-0.00003351,0. 04763901,0.56017919,-0.00312519,-0.00429414,-0.00265328,0.00392995,0.0 0373866,-0.00105346,-0.00068225,0.00003034,0.00026190,-0.00035567,-0.0 0061062,0.00036212,0.00011672,-0.00014527,-0.00006667,-0.00006481,0.00 000122,0.00004419,-0.00002377,-0.00008840,-0.00004139,-0.00001616,-0.0 0008662,-0.00009174,0.00021463,-0.00006795,-0.00004377,-0.00002713,0.0 0001348,0.00001459,0.00000667,-0.00003587,-0.00002653,0.00000049,-0.00 002179,-0.00001832,0.00002924,-0.00001386,-0.00000927,-0.00024564,0.00 004904,0.00000858,0.02823512,-0.02459189,-0.00331560,-0.02006375,0.004 19090,-0.06973617,-0.02493537,0.02813440,-0.02079400,-0.00547316,0.000 57801,0.00405481,-0.00002897,0.00000086,-0.00020043,-0.00024480,-0.000 35208,0.00014572,0.00014753,0.00032120,-0.00007569,-0.01991524,0.00847 472,0.57502710,-0.00116736,-0.00151817,-0.00084019,0.00008708,0.000064 56,-0.00019973,0.00007730,-0.00004742,0.00007942,0.00008314,-0.0000692 6,0.00008126,0.00000348,-0.00000285,-0.00000381,0.00000136,0.00000360, 0.00000147,-0.00000392,0.00000043,0.00000270,-0.00000162,-0.00000272,- 0.00001376,-0.00000433,0.00000695,0.00000314,-0.00000240,0.00000145,0. 00000471,0.00000026,-0.00000085,-0.00000017,-0.00000029,-0.00000088,-0 .00000043,-0.00000040,0.00000041,-0.00000167,-0.00001361,0.00000911,-0 .00000172,0.00139276,-0.00178674,0.00022265,0.00366957,0.01381838,-0.0 2365559,-0.00442574,0.00621673,-0.00419928,0.00074458,-0.00027628,0.00 039756,-0.00089485,-0.00029382,-0.00012494,0.00030515,0.00000022,0.000 26084,-0.00005096,0.00000880,-0.00001192,-0.04895962,-0.00430531,0.007 11222,0.05008065,0.00002731,0.00140748,0.00017209,-0.00034237,-0.00054 129,0.00003614,0.00021080,-0.00000686,0.00011694,0.00007849,0.00014571 ,0.00005485,0.00001565,-0.00006051,-0.00003403,0.00001307,0.00000509,- 0.00001255,0.00001208,-0.00001340,-0.00000948,-0.00000108,0.00000013,- 0.00000287,0.00001546,-0.00001450,-0.00001417,-0.00000333,0.00000184,0 .00001483,0.00000079,-0.00000777,-0.00000038,0.00000174,-0.00000318,0. 00000053,0.00000712,-0.00000725,-0.00000135,0.00000444,-0.00000324,0.0 0001063,-0.00054316,0.00105248,-0.00069825,-0.00228030,-0.00789598,0.0 0963836,0.00355465,-0.00138725,0.00205449,-0.00071175,-0.00017967,-0.0 0012622,-0.00024453,0.00049526,-0.00031368,0.00005859,-0.00002476,-0.0 0019205,-0.00003593,0.00004869,-0.00011710,-0.00300649,-0.12152161,0.1 1837235,0.00298465,0.12867292,-0.00068253,-0.00109608,-0.00035259,-0.0 0000522,0.00001066,-0.00000147,0.00000800,-0.00003727,-0.00006032,0.00 003407,-0.00007736,0.00002887,-0.00000923,0.00003082,0.00002249,0.0000 0102,-0.00000198,-0.00000383,-0.00000347,0.00001242,0.00000840,-0.0000 0254,0.00000260,-0.00000083,-0.00001667,0.00000857,0.00000644,0.000000 19,-0.00000261,-0.00000381,0.00000033,0.00000553,0.00000166,-0.0000018 1,0.00000334,0.00000120,-0.00000590,0.00000384,0.00000037,0.00000949,0 .00000142,-0.00000526,-0.00005034,-0.00018220,0.00106599,0.00287299,0. 00120270,-0.00630057,-0.00153664,0.00194707,0.00054356,0.00039302,0.00 012298,0.00000954,-0.00023522,-0.00033513,0.00047592,-0.00003636,-0.00 016405,0.00024134,-0.00004978,0.00012119,0.00005788,0.00360294,0.11927 462,-0.23508418,-0.00505862,-0.13190274,0.25394213,0.00042581,0.000336 46,0.00005666,-0.00168520,-0.00207698,0.00036482,0.00047882,0.00022731 ,0.00010995,0.00033060,0.00033271,-0.00007049,-0.00002385,-0.00000720, 0.00000318,0.00004509,0.00000710,-0.00002372,0.00000444,0.00003981,0.0 0002110,0.00001439,0.00003459,0.00004156,-0.00012835,0.00004503,0.0000 2925,0.00001402,0.00000130,-0.00001138,-0.00000344,0.00001760,0.000012 09,-0.00000068,0.00001020,0.00000661,-0.00001221,0.00000415,0.00000218 ,0.00010334,-0.00002072,-0.00000538,-0.00656503,0.00647141,0.00082730, -0.00479044,0.01591684,0.02346399,0.00101980,-0.00194300,0.00009423,0. 00096155,-0.00024513,0.00000651,-0.00006500,0.00004381,-0.00002807,0.0 0038268,-0.00005896,-0.00020583,-0.00076115,-0.00039382,-0.00032222,-0 .06634947,0.04193696,0.05175934,-0.00104168,-0.00036091,0.00000433,0.0 7087859,-0.00015378,-0.00023843,-0.00026801,0.00040498,0.00132342,-0.0 0045094,-0.00008682,0.00027193,0.00020398,0.00000667,0.00005016,0.0001 0343,0.00004330,-0.00009310,-0.00005316,-0.00000128,-0.00000078,-0.000 00097,0.00000878,-0.00002857,-0.00001874,-0.00000503,-0.00002089,-0.00 001286,0.00006920,-0.00002729,-0.00001051,-0.00000383,0.00001648,0.000 00569,0.00000095,-0.00001604,-0.00001013,0.00000333,-0.00001014,-0.000 00559,0.00001551,-0.00000942,-0.00000821,-0.00006601,0.00000428,0.0000 0892,0.00355208,-0.00189879,-0.00006251,0.00102143,-0.00844228,-0.0096 4356,-0.00071185,0.00098367,0.00054253,-0.00074965,-0.00015116,-0.0000 9539,-0.00006292,0.00003955,0.00010022,-0.00000925,-0.00001044,0.00022 102,-0.00029607,0.00051528,0.00023036,0.04319483,-0.13999111,-0.118629 09,-0.00551294,0.01204327,0.01303663,-0.04765712,0.14933686,-0.0000945 2,-0.00004216,0.00003968,0.00007588,0.00032658,0.00003132,-0.00004460, 0.00007999,-0.00002641,0.00003366,-0.00000638,0.00005201,-0.00000350,- 0.00000845,-0.00001811,-0.00000291,0.,0.00000803,0.00000487,-0.0000081 7,-0.00000371,0.00000262,0.00000588,-0.00000222,0.00001284,0.00000064, 0.00000758,0.00000117,0.00000608,-0.00000189,-0.00000101,-0.00000294,- 0.00000200,0.00000141,-0.00000208,-0.00000302,0.00000412,-0.00000150,- 0.00000236,-0.00000879,0.00000133,-0.00000324,-0.00133412,0.00088976,0 .00167496,-0.00201102,0.00450045,0.00238768,0.00023647,-0.00019249,0.0 0105901,0.00000964,-0.00018873,-0.00009940,0.00000907,-0.00011034,0.00 006097,0.00008215,0.00016393,0.00015172,-0.00018817,0.00024002,0.00042 974,0.05508034,-0.12041697,-0.19860125,0.00691883,-0.01642087,-0.01862 743,-0.05870694,0.13180469,0.21301044,-0.00042615,0.00040726,-0.000600 19,-0.00091650,-0.00004970,-0.00025437,0.00052596,0.00097739,0.0005553 6,0.00037988,0.00037050,0.00020623,0.00001870,-0.00021219,-0.00010921, 0.00005343,0.00001996,-0.00002579,0.00002405,-0.00002106,-0.00001206,0 .00000098,0.00000299,0.00000907,0.00001911,-0.00000484,-0.00000174,0.0 0000269,0.00002830,0.00000699,-0.00000032,-0.00001367,-0.00000612,0.00 000554,-0.00000707,-0.00000374,0.00002007,-0.00001900,-0.00001446,-0.0 0000266,-0.00000961,0.00000924,0.00275501,-0.00011654,0.00009476,-0.02 120804,-0.02618563,-0.00262882,0.00303540,0.00020556,0.00143657,-0.004 75380,0.00419606,-0.00108492,0.00030328,0.00016210,0.00012310,-0.00142 731,-0.00128088,-0.00031382,0.00026042,0.00002820,-0.00010603,-0.16794 727,-0.12868414,-0.01651231,-0.00001656,0.00064897,0.00062633,0.006740 46,0.00697735,-0.00006482,0.18256295,-0.00005562,-0.00021525,-0.000122 86,0.00057630,-0.00127664,-0.00012321,0.00121474,-0.00123176,-0.000262 32,0.00012933,0.00003098,-0.00002368,0.00000163,-0.00000376,-0.0000234 1,0.00001185,0.00000813,0.00000154,-0.00000534,0.00001512,0.00000457,0 .00000206,0.00000302,0.00001485,-0.00003284,0.00001911,0.00001198,0.00 000375,-0.00000318,-0.00000752,-0.00000070,0.00000775,0.00000313,-0.00 000145,0.00000343,0.00000102,-0.00000210,0.00000002,0.00000111,0.00001 976,-0.00000066,0.00000079,-0.00218357,0.00094253,0.00016061,0.0104471 4,0.00990998,0.00229651,-0.00088993,0.00166171,-0.00135645,0.00179502, -0.00044648,0.00033902,0.00014868,0.00001616,-0.00014041,0.00058490,0. 00047556,0.00005606,0.00010582,0.00004372,0.00018893,-0.13148555,-0.18 872372,-0.01713498,-0.01018701,-0.01185502,-0.00244766,-0.01250980,-0. 01376333,-0.00058372,0.14225372,0.20440907,-0.00042275,0.00024663,0.00 006550,0.00042600,-0.00021694,0.00039190,0.00017648,-0.00039465,0.0001 3403,0.00000409,0.00003938,-0.00005734,0.00000947,0.00000112,0.0000014 1,-0.00000112,-0.00000018,-0.00000293,0.00000082,0.00000386,0.00000310 ,-0.00000438,0.00000169,-0.00000037,-0.00001017,0.00000484,-0.00000264 ,-0.00000384,-0.00001061,0.00000833,0.00000084,0.00000126,0.00000388,- 0.00000115,0.00000120,0.00000197,-0.00000230,0.00000056,0.00000192,0.0 0000589,-0.00000706,0.00000018,0.00024706,0.00036339,-0.00012455,-0.00 390253,-0.00524354,-0.00281663,0.00081878,-0.00059080,0.00030948,-0.00 104189,0.00084515,0.00019500,-0.00015736,-0.00030367,0.00022868,-0.000 38080,-0.00025674,0.00049947,0.00019177,0.00033096,0.00019573,-0.01631 815,-0.01648238,-0.04852320,0.01899854,0.01943962,0.00401837,-0.017320 89,-0.01703713,-0.00154701,0.01868251,0.01909769,0.04714394,-0.1475166 6,0.03017327,-0.03124620,0.00290871,-0.00037361,-0.01196256,0.00105311 ,0.00006135,0.00172666,0.00048286,0.00048753,-0.00010121,0.00008414,0. 00026313,0.00062132,0.00003876,-0.00007076,-0.00008195,-0.00008246,0.0 0023807,0.00008091,-0.00001781,-0.00003982,-0.00011125,-0.00032227,0.0 0012137,0.00030657,0.00003294,-0.00008526,0.00004067,-0.00000573,0.000 05247,0.00001835,-0.00001295,0.00000365,0.00001176,-0.00003743,0.00000 529,0.00003937,-0.00000780,-0.00003919,0.00004697,-0.00028802,-0.00187 689,0.00109184,-0.00102911,-0.00049750,-0.00025474,0.00796991,0.002144 27,0.00427645,0.00028520,-0.00027980,0.00050070,-0.00016592,-0.0001348 6,-0.00000972,-0.00004304,0.00001565,0.00000832,-0.00002094,-0.0000433 4,-0.00005345,-0.00014121,-0.00025169,0.00014332,0.00014691,-0.0000729 1,0.00009189,0.00004691,-0.00004805,-0.00002318,-0.00004318,0.00002337 ,0.00001299,0.59383826,0.03038753,-0.10277476,0.02006394,-0.00275669,0 .00067397,0.00937100,0.00020774,0.00031650,-0.00234275,0.00022885,0.00 035448,-0.00047325,-0.00011949,-0.00033643,-0.00054827,0.00005053,0.00 011113,0.00009426,0.00002746,-0.00024382,-0.00011458,0.00011868,-0.000 11609,0.00003225,0.00025397,0.00018223,-0.00007628,-0.00004789,0.00009 304,-0.00002703,0.00000425,-0.00005699,-0.00003237,0.00001299,-0.00001 531,-0.00001060,0.00004925,-0.00003033,-0.00003113,0.00000152,-0.00001 459,0.00011047,-0.00026119,0.00395333,-0.00110777,0.00482525,-0.003696 29,-0.00574487,0.01936125,-0.04126658,0.01791555,0.00006955,0.00003131 ,0.00042372,-0.00010084,-0.00008000,0.00000003,-0.00003607,0.00007057, -0.00012942,0.00006210,0.00006822,0.00002110,-0.00035837,-0.00071475,0 .00155568,0.00053038,-0.00018603,0.00027973,-0.00014699,0.00014252,0.0 0000463,0.00017871,-0.00001280,0.00001669,0.07447541,0.59810918,-0.039 41623,0.03295111,-0.09625368,-0.02349593,0.01173918,-0.01505493,0.0001 1960,0.00035259,-0.00390527,-0.00089543,0.00036316,-0.00135164,0.00000 823,-0.00005091,-0.00137062,-0.00002473,0.00020947,-0.00013227,-0.0000 4137,0.00000936,0.00010357,-0.00000977,-0.00003543,-0.00002327,0.00004 485,0.00048485,0.00005340,0.00003970,-0.00000705,0.00003479,0.00000407 ,0.00001449,0.00000629,0.00000687,-0.00000939,0.00002311,-0.00001225,0 .00000715,0.00000350,0.00004375,-0.00020631,0.00001483,0.00088834,0.00 108865,0.00134759,0.00094973,0.00047828,-0.00403869,0.00253816,-0.0047 7658,0.00814254,0.00014837,-0.00007696,0.00030018,-0.00011028,-0.00010 211,0.00002245,-0.00001675,-0.00001490,0.00002774,0.00000782,0.0000306 4,-0.00000934,-0.00015464,-0.00019797,0.00054471,0.00017574,-0.0000668 0,0.00012444,-0.00002535,0.00002625,-0.00000839,0.00005612,0.00000784, -0.00006170,0.13122066,-0.12383487,0.27037711,0.00794159,0.01847380,-0 .00653943,-0.00028725,0.00099669,0.00068778,-0.00018466,-0.00004153,-0 .00046771,-0.00021222,0.00047133,0.00008170,0.00010537,-0.00021747,-0. 00003129,-0.00006497,-0.00000324,0.00002441,0.00000227,-0.00007367,-0. 00005151,0.00005324,-0.00007656,-0.00001664,0.00027634,0.00000356,0.00 006539,-0.00009499,0.00005495,-0.00011042,0.00000662,-0.00003576,-0.00 003319,-0.00000288,-0.00000497,-0.00000330,0.00001919,-0.00002383,-0.0 0000779,-0.00003805,0.00000971,0.00000002,0.00019599,0.00045459,-0.000 88215,-0.00060911,-0.00008781,0.00198554,-0.00227202,0.00703089,-0.003 32902,-0.00018706,0.00011988,-0.00027339,0.00014708,0.00009060,-0.0000 1834,0.00006340,0.00000808,-0.00001448,0.00000096,0.00000504,0.0000182 4,0.00008065,0.00024011,-0.00038561,-0.00016566,0.00009582,-0.00011862 ,0.00001277,0.00000796,0.00001695,0.00003153,-0.00003985,0.00001265,-0 .13301938,-0.07336676,0.00396150,0.66778706,0.00410241,-0.01909407,0.0 1134134,-0.00051749,-0.00041386,-0.00278699,-0.00008844,0.00007402,0.0 0001974,-0.00012979,0.00018052,-0.00029468,0.00008031,0.00023450,-0.00 024161,-0.00012754,0.00030416,0.00003817,-0.00018056,-0.00012523,0.000 02209,0.00016797,-0.00020853,-0.00000214,0.00006332,0.00030191,0.00014 671,-0.00006150,-0.00001272,-0.00005422,0.00000277,-0.00000218,-0.0000 0118,-0.00001173,-0.00001279,-0.00000064,0.00000775,-0.00000385,0.0000 0226,-0.00012266,-0.00013900,0.00005166,-0.00003245,-0.00095252,0.0005 9322,-0.00020697,-0.00031169,-0.00020067,0.00069924,-0.00059433,0.0010 2328,0.00004280,-0.00007362,0.00013230,-0.00003611,-0.00003348,-0.0000 0662,-0.00002039,-0.00000747,0.00000665,-0.00000066,0.00000028,-0.0000 1311,-0.00001727,-0.00001358,0.00002274,0.00000716,-0.00000669,0.00000 910,0.00000967,-0.00000245,-0.00000517,-0.00000270,-0.00000007,-0.0000 0843,-0.01611445,-0.27930770,0.07129426,0.06933100,0.60164614,0.001031 24,0.01599344,-0.00230185,0.00038964,-0.00046041,-0.00023835,-0.000085 23,-0.00000355,-0.00010932,-0.00018545,0.00036419,-0.00061236,-0.00027 657,0.00017647,-0.00002843,-0.00002998,-0.00001968,0.00003689,0.000043 86,0.00000751,0.00002280,-0.00008139,0.00012853,0.00002554,0.00008876, 0.00030894,-0.00028002,0.00004910,-0.00002568,0.00006068,0.00000113,-0 .00002231,-0.00000544,0.00000844,-0.00001200,0.00000046,0.00002046,-0. 00000711,-0.00001098,0.00004036,0.00004205,0.00001183,0.00002978,0.000 32294,-0.00006019,-0.00002587,-0.00022191,0.00080972,-0.00115791,0.001 14722,-0.00069907,-0.00006692,0.00005212,-0.00009065,0.00003878,0.0000 3410,-0.00000340,0.00000913,0.00001868,-0.00000771,0.00001138,-0.00000 432,0.00001292,0.00004132,0.00005388,-0.00007958,-0.00003832,0.0000185 7,-0.00002864,-0.00001181,0.00001059,0.00000609,0.00001426,-0.00000681 ,0.00000512,-0.01562415,0.05274887,-0.09027100,0.16142886,-0.14563753, 0.24661983,0.00123978,-0.00188256,0.00048265,-0.00105922,0.00019919,-0 .00066582,-0.00001278,0.00005689,-0.00012431,0.00003211,-0.00005406,0. 00018677,0.00024580,0.00001935,0.00000901,0.00002059,0.00001576,-0.000 01366,-0.00005536,-0.00000814,0.00000372,0.00002610,-0.00006714,-0.000 02288,-0.00007599,-0.00012542,0.00002080,-0.00001198,0.00000556,0.0000 0457,-0.00000450,0.00001130,0.00000383,-0.00000275,-0.00000228,0.00000 293,-0.00000950,0.00000337,0.00000180,-0.00009833,-0.00006065,0.000003 60,0.00014040,-0.00041197,0.00023594,-0.00003736,-0.00012965,-0.000154 55,0.00051485,-0.00130580,-0.00046618,0.00001830,0.00000109,0.00002672 ,-0.00001331,-0.00000038,-0.00000023,-0.00001366,-0.00000837,-0.000002 05,-0.00000107,0.00000245,-0.00000581,-0.00000711,0.00000614,-0.000008 50,0.00000044,0.00000279,0.00000838,0.00000288,-0.00000068,-0.00000092 ,0.00000454,-0.00000169,0.00000074,0.05046774,0.05599168,-0.00461153,- 0.21549910,0.04196497,-0.07024870,0.60340931,-0.00426954,-0.00275668,0 .00161946,0.00060393,-0.00027557,0.00022040,0.00002095,0.00000305,0.00 016732,-0.00002078,0.00000737,-0.00010318,-0.00019055,-0.00007623,-0.0 0000026,0.00001520,0.00001627,0.00000305,-0.00001318,0.00003658,0.0000 0821,0.00000616,0.00012343,-0.00002704,-0.00000636,0.00009221,-0.00004 431,0.00004790,-0.00000976,0.00005093,-0.00000535,-0.00000939,-0.00000 056,0.00001410,-0.00000205,0.00000391,0.00000207,-0.00001142,0.0000162 8,0.00007606,0.00005412,-0.00002373,0.00003732,0.00031286,-0.00007528, 0.00017314,-0.00002363,-0.00035410,0.00073098,-0.00083819,0.00075091,- 0.00003374,-0.00000224,0.00004734,0.00000007,-0.00002427,0.00000676,0. 00002517,0.00002283,-0.00001672,0.00000753,0.00000308,0.00000023,-0.00 001250,-0.00004451,0.00010309,0.00003977,-0.00002391,0.00001995,-0.000 00826,0.00000278,-0.00000142,0.00000285,0.00000974,-0.00000235,0.01367 284,-0.03461593,0.02023610,0.09982325,-0.18735874,0.08089676,0.0716234 1,0.67109457,0.00146875,0.00148267,0.00764067,0.00052355,-0.00046287,- 0.00017071,0.00001058,-0.00001648,0.00019627,0.00005575,-0.00008340,-0 .00014178,0.00005924,0.00003568,0.00007847,-0.00001675,-0.00001402,0.0 0002461,-0.00006061,-0.00000752,-0.00000680,0.00000135,0.00004615,-0.0 0006760,0.00001334,-0.00001680,-0.00003238,-0.00000524,-0.00001042,0.0 0000716,0.00000480,-0.00000006,0.00001421,0.00000059,-0.00000429,0.000 01238,-0.00000248,-0.00000286,0.00000965,-0.00004457,-0.00000896,-0.00 000635,-0.00007490,-0.00060145,0.00008678,-0.00035020,0.00005494,0.000 80632,-0.00045275,0.00140120,-0.00133437,0.00001069,0.00000022,-0.0000 5795,0.00001443,0.00002020,-0.00000850,-0.00001153,-0.00001685,0.00000 894,-0.00000954,-0.00000154,-0.00000139,0.00003429,0.00006909,-0.00015 716,-0.00005226,0.00001996,-0.00002665,0.00001950,-0.00000568,0.000003 94,-0.00001354,-0.00000755,-0.00000478,0.00967686,0.03595040,-0.002768 16,-0.09051360,0.05980273,-0.11783216,0.14246103,-0.16768465,0.2478789 7,-0.00114505,-0.00121073,-0.00093695,0.00025873,0.00027399,0.00059297 ,-0.00004056,-0.00001443,-0.00011397,-0.00018148,0.00025317,0.00000720 ,-0.00015499,-0.00010436,-0.00002447,0.00002412,0.00000258,-0.00001135 ,0.00010515,-0.00005043,-0.00001873,-0.00003082,0.00001221,0.00004660, 0.00004279,0.00005874,0.00000344,0.00003596,0.00000639,0.00002089,-0.0 0000094,-0.00001312,-0.00002129,0.00000654,0.00000056,-0.00001671,0.00 002000,-0.00000936,-0.00001839,0.00004443,0.00005117,0.00000133,0.0000 3974,0.00063446,-0.00049824,0.00022039,-0.00030955,0.00024453,-0.00030 472,0.00060535,0.00032124,0.00002905,0.00003701,-0.00004835,-0.0000060 9,0.00002379,-0.00000998,-0.00003498,-0.00002636,0.00002197,-0.0000045 9,0.00001552,0.00000956,-0.00001117,0.00000253,0.00000366,0.00000016,0 .00001025,-0.00001452,-0.00000882,0.00001130,0.00000560,0.00001235,-0. 00000541,0.00000335,-0.02934689,-0.03443831,0.00512511,-0.04658664,0.0 4048278,-0.03327497,-0.28490248,-0.10112245,-0.04394217,0.63655010,-0. 00083047,-0.00073975,-0.00095778,0.00051362,0.00019333,-0.00031371,-0. 00000086,-0.00004377,0.00019462,0.00013099,-0.00018745,-0.00005392,-0. 00016858,-0.00000092,0.00002517,-0.00001280,-0.00002697,-0.00004607,0. 00006944,0.00010277,0.00000579,-0.00005214,0.00006126,0.00004386,-0.00 004822,0.00003438,-0.00005507,0.00001624,-0.00001718,0.00000935,-0.000 00177,0.00000444,0.00000760,0.00000082,0.00000788,0.00001004,-0.000021 54,0.00000177,0.00003748,0.00012307,0.00000427,-0.00000825,-0.00011398 ,0.00017176,0.00007844,0.00017445,0.00040922,-0.00050838,0.00023658,-0 .00048990,0.00097818,-0.00002426,-0.00002700,0.00001868,-0.00000240,-0 .00003163,0.00001206,0.00003371,0.00003266,-0.00001078,0.00000595,-0.0 0001612,-0.00000056,-0.00001953,-0.00007036,0.00012781,0.00004893,-0.0 0003221,0.00002990,-0.00000372,-0.00000765,-0.00000658,-0.00000801,0.0 0001070,-0.00000200,-0.03441792,-0.04011194,-0.00029307,-0.00208932,0. 05704108,-0.01762103,-0.04441118,-0.14988861,0.01499765,0.01890765,0.6 2549657,0.00033920,-0.00042579,-0.00123493,-0.00033580,0.00017886,0.00 044004,-0.00002942,0.00002022,-0.00017703,-0.00006132,0.00007807,0.000 15312,0.00001737,-0.00005056,0.00002923,0.00001910,-0.00000502,0.00001 596,-0.00000895,-0.00001347,-0.00003618,0.00002932,-0.00002096,0.00001 406,0.00000491,0.00001321,-0.00001706,-0.00000358,0.00001191,-0.000000 40,0.00000017,-0.00000879,-0.00000306,0.00000198,-0.00000031,0.0000059 6,0.00000172,-0.00000799,0.00000267,0.00000008,0.00001579,0.00000618,0 .00009689,0.00021332,-0.00022181,0.00000276,-0.00031423,0.00025182,-0. 00027828,0.00028273,-0.00024253,0.00001220,0.00001798,-0.00003294,-0.0 0000088,0.00001824,-0.00000966,-0.00001564,-0.00000591,0.00001189,0.00 000083,0.00000682,0.00000529,0.00001070,0.00003648,-0.00004133,-0.0000 1993,0.00001705,-0.00001566,-0.00000424,0.00000829,0.00000556,0.000014 50,-0.00000897,0.00000316,0.00376082,-0.00026461,-0.00484433,-0.018665 80,-0.00330229,0.00263460,-0.06474018,-0.00557570,-0.08578822,0.176556 01,-0.16829124,0.25906363,-0.00202051,-0.00495835,-0.00165447,-0.00056 036,0.00019068,-0.00026386,0.00006266,-0.00000409,-0.00015160,-0.00000 714,-0.00000624,0.00003668,-0.00015784,-0.00015340,0.00016259,0.000139 18,-0.00006542,0.00006222,0.00002876,-0.00001004,-0.00002370,0.0000038 5,0.00008956,0.00005941,0.00000357,0.00007528,-0.00007963,0.00004145,0 .00000432,0.00002374,0.00000591,0.00000507,0.00000331,0.00000408,0.000 01834,0.00000034,0.00000397,0.00000444,-0.00002468,0.00014120,0.000153 34,-0.00008909,0.00015508,0.00028663,-0.00000803,-0.00009111,0.0002325 1,-0.00027130,0.00144609,-0.00006471,0.00076088,-0.00018380,-0.0000024 2,-0.00000098,0.00006394,-0.00002849,0.00002156,0.00013598,0.00009037, -0.00004744,0.00003096,-0.00002066,-0.00000052,-0.00001088,-0.00002539 ,0.00005681,0.00001986,-0.00001503,0.00001689,-0.00000214,0.00000085,- 0.00000494,0.00002357,-0.00000108,0.00000663,-0.04620851,-0.00243525,- 0.01864468,-0.00616712,0.01594302,-0.00521337,0.00589532,-0.03467400,0 .01155852,-0.13213454,-0.07472257,0.00135383,0.66166662,-0.00411177,-0 .00032220,0.00179821,-0.00008289,-0.00092575,0.00050911,0.00014500,0.0 0004547,0.00000258,0.00012181,-0.00000814,-0.00005911,0.00020431,0.000 11671,-0.00016066,-0.00004644,0.00005038,-0.00004684,-0.00005369,-0.00 001923,0.00004351,-0.00004142,-0.00003824,-0.00006120,0.00001474,-0.00 013195,0.00000423,-0.00003373,0.00000215,-0.00001267,-0.00000216,0.000 00315,0.00000819,-0.00000181,-0.00001252,-0.00000856,0.00000858,0.0000 0617,-0.00000488,-0.00013458,-0.00014645,-0.00000143,0.00011718,-0.000 33444,0.00039874,-0.00040918,-0.00000170,-0.00005462,0.00159875,0.0001 9551,-0.00031344,-0.00020937,0.00001155,0.00005484,0.00008548,-0.00002 951,0.00002593,0.00013256,0.00007565,-0.00008692,0.00001684,-0.0000050 1,-0.00000793,0.00001550,0.00002749,-0.00004694,-0.00001721,-0.0000010 3,0.00000121,0.00000253,-0.00000090,-0.00000068,0.00001903,0.00000094, 0.00000490,0.03987755,0.05780592,-0.00518742,0.01714586,-0.05262345,0. 02147963,-0.07628510,-0.01257117,-0.02000014,-0.01829323,-0.29792660,0 .07620544,0.08180181,0.61382450,-0.00252269,-0.00019657,0.00592842,0.0 0127463,-0.00017287,-0.00006036,-0.00001584,-0.00004145,0.00037246,0.0 0007859,-0.00008026,-0.00009269,-0.00002324,-0.00004457,-0.00002654,-0 .00001981,0.00001584,-0.00004315,0.00004025,0.00002807,0.00002206,-0.0 0004269,0.00006547,-0.00000782,-0.00002898,-0.00004276,-0.00002913,0.0 0001475,-0.00001246,0.00001536,-0.00000297,-0.00000139,-0.00000289,0.0 0000393,0.00000012,0.00000392,-0.00000755,-0.00000025,0.00002250,0.000 02485,-0.00003061,-0.00000807,-0.00014924,-0.00002393,-0.00000014,0.00 028369,0.00020411,-0.00002940,0.00009034,0.00024170,0.00051024,0.00001 501,-0.00000621,-0.00003253,0.00000677,0.00001000,0.00001629,-0.000016 14,-0.00001328,-0.00000356,-0.00001841,0.00001609,0.00000112,-0.000029 80,-0.00006179,0.00007117,0.00002716,-0.00001435,0.00001328,-0.0000050 6,0.00000443,-0.00000323,-0.00000805,0.00000844,0.00000194,-0.03346105 ,-0.01832299,0.00127061,-0.00626563,0.02226867,-0.01615075,0.02674189, -0.00532684,0.01985405,-0.01900667,0.05495008,-0.09064585,0.16500609,- 0.13816080,0.24580333,-0.02358306,0.00211132,-0.00799159,-0.00098921,- 0.00069675,0.00261014,0.00019893,-0.00002359,-0.00042682,0.00028228,0. 00000389,0.00054549,0.00023874,-0.00011530,0.00010495,0.00004338,-0.00 017066,-0.00002756,0.00007476,0.00007201,0.00000096,-0.00013890,0.0001 2008,-0.00001241,-0.00003512,-0.00058464,-0.00013985,-0.00000704,0.000 02961,-0.00002081,0.00000301,0.00000486,0.00001590,-0.00000185,0.00000 658,-0.00000116,-0.00000292,-0.00000016,-0.00000505,-0.00004558,0.0000 7909,0.00000593,0.00003612,0.00013607,-0.00023459,0.00036758,-0.000764 92,0.00057161,-0.00285337,-0.00352662,-0.00175907,0.00034096,0.0000400 9,-0.00008474,-0.00010484,0.00005917,-0.00004143,-0.00024718,-0.000032 74,0.00006989,-0.00001505,0.00001846,0.00001361,0.00002902,-0.00000333 ,-0.00003559,-0.00000976,0.00003613,-0.00001428,-0.00000125,0.00002155 ,0.00001398,0.00001298,-0.00002954,0.00001532,-0.26609412,-0.04243973, -0.06180511,0.00642322,-0.07500325,0.02448641,-0.05844422,0.00762667,- 0.02109280,0.04953330,0.05626217,-0.00438902,-0.21535207,0.04087695,-0 .07029150,0.59468418,0.01747116,0.01355952,0.00247214,0.00162362,0.000 15583,-0.00043717,-0.00019014,-0.00011264,0.00059115,-0.00015358,-0.00 028339,-0.00010111,0.00007483,0.00027212,0.00023160,-0.00003154,-0.000 08456,0.00001447,-0.00002886,0.00002588,-0.00000296,0.00001774,0.00001 083,-0.00001432,-0.00012465,0.00001511,0.00002444,0.00001842,-0.000036 97,-0.00001287,0.00000309,0.00002457,0.00001736,-0.00001236,0.00000789 ,0.00001055,-0.00002317,0.00002710,-0.00000180,0.00000431,0.00009392,0 .00007583,-0.00076836,-0.00051480,0.00023606,0.00126093,0.00073112,-0. 00022424,-0.00112541,-0.00083403,0.00015932,0.00021710,0.00000596,-0.0 0018163,-0.00017267,0.00005714,-0.00006173,-0.00018936,-0.00043986,0.0 0026162,-0.00006893,0.00000598,0.00000843,-0.00006194,-0.00013231,0.00 019061,0.00005180,-0.00005778,0.00004650,-0.00000185,-0.00001899,-0.00 001452,-0.00011385,0.00003205,-0.00003026,-0.09629543,-0.14956019,-0.0 0571126,-0.03509252,-0.01149205,-0.00486476,0.00813897,-0.00200466,0.0 0129008,0.01435482,-0.03479867,0.02050174,0.09915878,-0.18725515,0.080 48097,0.06179218,0.67809302,-0.01580117,-0.00642494,0.00047616,-0.0001 6812,-0.00053443,0.00018156,0.00003263,-0.00001170,-0.00026075,-0.0001 5753,0.00047273,-0.00008608,0.00011274,0.00014467,-0.00091662,-0.00007 580,0.00001468,-0.00007898,-0.00001555,-0.00001897,0.00000860,-0.00004 343,-0.00012612,-0.00001933,0.00003874,-0.00005311,-0.00000270,-0.0000 4316,0.00001610,-0.00001847,-0.00001184,-0.00001540,-0.00001395,0.0000 0283,-0.00002704,-0.00001569,0.00001951,-0.00000838,0.00000198,-0.0002 4148,-0.00023157,-0.00026164,0.00006301,0.00021259,-0.00006974,-0.0001 0405,-0.00032575,0.00020113,0.00084314,0.00023497,0.00026661,0.0001126 9,0.00002855,0.00003336,0.00002298,0.00002096,0.00000405,-0.00007149,0 .00005823,-0.00012985,-0.00005803,0.00004929,-0.00001146,0.00001350,0. 00003322,-0.00003698,-0.00002961,0.00002323,-0.00002246,-0.00000794,0. 00001822,0.00001101,0.00003564,-0.00002189,0.00001574,-0.04318662,0.01 329953,-0.08727668,0.01127934,-0.01856663,0.01839424,-0.02123045,0.000 83143,-0.01425180,0.00974191,0.03543121,-0.00100546,-0.09087109,0.0598 4712,-0.11801400,0.14918109,-0.16436449,0.25053621,-0.00000290,-0.0010 6886,0.00141710,-0.00016900,-0.00033275,-0.00011966,0.00004148,0.00003 041,0.00003425,0.00005546,-0.00008311,-0.00006134,-0.00004936,0.000039 95,-0.00000581,0.00001881,-0.00000141,-0.00000866,-0.00001204,0.000028 16,0.00001701,-0.00000617,0.00001247,0.00000227,-0.00004318,0.00003955 ,0.00000004,0.00000510,-0.00001055,0.00000562,-0.00000156,0.00000652,0 .00000674,0.00000012,0.00000268,0.00000307,-0.00000907,0.00000816,0.00 001091,0.00008271,-0.00000967,-0.00002610,0.00018825,0.00013201,0.0004 4397,-0.00041974,0.00098426,-0.00113360,0.00087020,0.00055665,0.000247 24,-0.00024246,0.00003629,0.00009816,0.00009099,-0.00011186,0.00006060 ,0.00028940,0.00013227,-0.00010654,0.00000520,-0.00000019,-0.00001492, -0.00001917,-0.00009326,0.00018346,0.00006341,-0.00006227,0.00005013,- 0.00000539,0.00000153,-0.00001119,0.00000682,0.00001387,-0.00000637,-0 .00110405,-0.02726363,0.00761541,-0.00438440,-0.00188002,-0.00336896,- 0.00103560,0.00039550,-0.00017861,-0.00172035,0.00163552,-0.00399625,0 .00874909,0.02157202,-0.00558507,-0.06988589,-0.05983312,0.00783203,0. 06802301,0.00117189,-0.00198929,-0.00073435,-0.00053091,0.00005228,-0. 00000576,0.00002147,0.00002037,-0.00012151,-0.00002822,0.00004227,0.00 003719,-0.00018391,-0.00019384,0.00008296,0.00008100,0.00001395,0.0000 1704,0.00000654,0.00002621,-0.00001238,0.00000402,0.00003709,0.0000169 5,0.00001895,-0.00000073,-0.00003129,0.00001728,0.00000940,0.00000759, 0.00000504,0.00000091,0.00000710,0.00000475,0.00001308,0.00000466,0.00 000088,-0.00001156,-0.00000309,0.00009476,0.00010564,-0.00012824,0.000 26848,-0.00000645,0.00005183,0.00004672,0.00026898,0.00015116,0.002465 12,0.00061621,0.00075591,0.00033191,-0.00024982,0.00004473,-0.00012270 ,0.00008056,-0.00001921,-0.00004727,-0.00047710,0.00042977,-0.00001264 ,-0.00000379,-0.00000645,-0.00002604,-0.00008993,-0.00005666,-0.000005 13,-0.00000118,0.00000292,0.00001361,-0.00000636,-0.00000424,-0.000028 86,0.00001124,-0.00000866,-0.00297649,-0.00816371,0.00292213,-0.002490 48,0.00142394,0.00067903,0.00027109,0.00043751,-0.00035350,0.00231735, 0.00080516,0.00293771,-0.00532132,-0.01205210,0.00341316,-0.06097991,- 0.30587790,0.06855963,0.06530198,0.32589259,0.00083769,-0.00047560,-0. 00297458,-0.00071789,0.00003539,-0.00007793,0.00001808,0.00001058,-0.0 0014799,-0.00003053,0.00000648,0.00004711,-0.00008104,-0.00013033,0.00 006978,0.00005158,0.00001705,0.00000503,0.00000596,0.00002199,-0.00000 011,0.00000279,0.00002942,0.00001622,-0.00001675,-0.00001482,-0.000013 31,0.00001511,0.00000520,-0.00000209,0.00000345,0.00000729,0.00000561, 0.00000089,0.00001322,0.00000466,-0.00000497,-0.00000456,-0.00000099,0 .00006909,-0.00002757,-0.00018078,0.00024417,0.00026989,-0.00002986,-0 .00058794,0.00017908,-0.00018186,-0.00002782,-0.00020156,-0.00054704,- 0.00034901,0.00012747,-0.00006760,0.00007423,-0.00008689,-0.00001129,0 .00016442,0.00046553,-0.00009738,0.00013421,-0.00011317,0.00001809,0.0 0002584,0.00005322,-0.00001098,-0.00000398,0.00000082,-0.00000030,0.00 000945,-0.00001292,-0.00000255,0.00002101,-0.00000343,0.00000597,-0.00 041845,-0.00634751,0.00617272,-0.00286688,0.00131631,0.00506263,-0.000 16023,-0.00037362,-0.00084226,-0.00435606,0.00293996,0.00482799,0.0039 7559,0.01387552,-0.00001617,0.00751830,0.06763632,-0.05763683,-0.00560 049,-0.07744565,0.05010331,-0.00040068,-0.00129727,0.00017210,-0.00010 601,0.00000002,0.00015613,-0.00000021,0.00000956,-0.00009470,-0.000026 34,0.00008199,0.00002549,-0.00000250,-0.00003620,-0.00003349,-0.000011 53,0.00001516,0.00000099,0.00000237,-0.00001843,-0.00000930,0.00000737 ,-0.00000080,-0.00000320,0.00002817,0.00001033,-0.00000686,0.00000120, 0.00000390,0.00000650,0.00000060,-0.00000721,-0.00000120,0.00000229,-0 .00000516,-0.00000148,0.00001157,-0.00000723,-0.00000645,-0.00002015,- 0.00000273,0.00000916,0.00002301,0.00014401,-0.00012972,-0.00001243,-0 .00023959,0.00022853,0.00005703,0.00041914,-0.00012182,-0.00000129,0.0 0002222,-0.00002854,0.00000979,0.00001817,-0.00000458,-0.00000885,-0.0 0001143,0.00000096,-0.00000430,0.00000929,0.00000370,0.00000096,0.0000 2560,-0.00003619,-0.00001616,0.00001517,-0.00001475,-0.00000338,0.0000 0588,0.00000458,0.00001369,-0.00000631,0.00000472,-0.00036006,0.002697 58,-0.00394217,0.00032190,0.00069606,0.00020682,0.00229635,-0.00177025 ,-0.00116125,-0.00232076,-0.00071343,-0.00185502,-0.28017353,-0.096040 49,-0.05640437,-0.01540438,-0.00983576,-0.00349787,0.00052952,0.000577 74,0.00152910,0.29604140,0.00065882,0.00070107,0.00007232,0.00002725,0 .00000413,-0.00002387,-0.00000753,-0.00000111,0.00002235,-0.00000328,- 0.00002167,0.00000375,0.00000228,0.00001566,0.00000896,-0.00000848,-0. 00000841,0.00000755,-0.00000146,-0.00000008,0.00000134,-0.00000071,0.0 0000471,-0.00000094,0.00000030,0.00000416,-0.00001202,0.00000313,-0.00 000266,0.00000230,0.00000107,0.00000127,0.00000269,-0.00000140,-0.0000 0117,-0.00000126,0.00000359,0.00000408,-0.00000930,-0.00000214,0.00000 967,0.00000328,-0.00000906,-0.00004669,0.00001181,0.00002058,0.0000600 3,-0.00002983,-0.00013471,-0.00008607,-0.00003854,0.00001831,-0.000011 55,0.00000680,-0.00000991,-0.00000108,-0.00000328,-0.00000784,-0.00000 013,0.00000882,0.00000120,-0.00000300,-0.00000008,-0.00000247,-0.00000 845,0.00000429,0.00000272,-0.00000190,0.00000125,0.00000174,-0.0000016 9,-0.00000068,-0.00000694,0.00000133,-0.00000244,0.00219417,-0.0007556 8,0.00380055,0.00061071,-0.00097455,0.00023555,-0.00095454,-0.00439215 ,0.00374495,-0.02814670,-0.00642823,-0.00703859,-0.09612463,-0.0973697 7,-0.01446664,0.01733342,0.01056745,0.00386776,-0.00002150,0.00051832, -0.00166271,0.10476043,0.09805494,-0.00051054,-0.00037117,0.00010031,- 0.00010538,-0.00002961,0.00007978,0.00002077,0.00000811,-0.00005113,-0 .00001288,0.00003385,0.00001475,-0.00001276,-0.00003208,-0.00000958,-0 .00000272,-0.00000208,0.00001634,0.00000930,-0.00002084,-0.00000391,0. 00000618,0.00000653,0.00000041,0.00002482,0.00000832,-0.00000995,0.000 00618,0.00000374,0.00000388,0.00000313,-0.00000083,0.00000013,-0.00000 093,0.00000051,-0.00000246,0.00001063,-0.00000507,-0.00002430,-0.00001 896,0.00002328,-0.00000445,0.00003584,0.00002294,-0.00005567,0.0000047 1,-0.00006928,0.00010096,0.00006826,0.00003193,0.00002471,-0.00000993, 0.00001610,-0.00001469,0.00000279,0.00000825,-0.00000334,-0.00000508,- 0.00000471,0.00000726,0.00000366,-0.00000226,-0.00000065,-0.00000049,0 .00000847,-0.00000841,-0.00000336,0.00000502,-0.00000514,0.00000026,-0 .00000055,0.00000033,0.00000722,-0.00000221,0.00000298,-0.00325482,0.0 0380070,0.00470969,0.00027707,0.00017611,-0.00083727,-0.00143632,0.003 45110,0.00538174,0.00787647,0.00324944,0.00513687,-0.05649888,-0.01459 454,-0.05249386,-0.01341657,-0.00618459,0.00063004,0.00174848,-0.00127 184,-0.00306389,0.06349919,0.01334817,0.04418372,0.00006047,-0.0000540 2,0.00036153,0.00003128,-0.00004382,0.00006615,-0.00000192,0.00000233, -0.00000573,-0.00000844,0.00001409,-0.00000626,-0.00000879,0.00000044, -0.00001223,-0.00000140,-0.00000112,-0.00000166,0.00000538,-0.00000257 ,0.00000072,-0.00000524,0.00001177,0.00000120,0.00000526,0.00000952,-0 .00001595,0.00000725,-0.00000168,0.00001045,-0.00000211,-0.00000402,-0 .00000058,0.00000286,-0.00000359,-0.00000349,0.00000399,0.00000036,-0. 00000011,-0.00000313,-0.00000551,0.00000812,0.00000168,0.00003990,-0.0 0003932,0.00001797,-0.00005233,0.00009190,-0.00000524,0.00024044,-0.00 007738,-0.00000526,0.00000581,-0.00001391,0.00000682,0.00000654,-0.000 00238,0.00000037,-0.00000182,-0.00000136,-0.00000125,0.00000216,0.0000 0187,-0.00000239,0.00000705,-0.00000973,-0.00000491,0.00000496,-0.0000 0523,-0.00000105,0.00000205,0.00000173,0.00000340,-0.00000242,0.000001 44,-0.00045517,-0.00070811,0.00043367,-0.00316490,-0.00394762,-0.00231 964,-0.01480697,0.01821627,-0.01318444,-0.18656723,0.10410310,-0.09260 685,0.00856509,-0.00511497,0.00383834,0.00162564,-0.00239843,-0.001222 00,0.00022917,-0.00032076,0.00014312,0.00024913,0.00096253,0.00121771, 0.19440724,-0.00001059,0.00002680,-0.00037463,-0.00004624,0.00001114,- 0.00005003,0.00000668,0.00000091,0.00000856,0.00000529,-0.00001710,-0. 00000178,-0.00001569,-0.00001112,0.00001912,0.00001629,-0.00000312,-0. 00000021,0.00000089,0.00000591,0.00000361,-0.00000078,0.00000422,0.000 00352,-0.00001103,-0.00000397,0.00000744,0.00000239,-0.00000005,-0.000 00082,-0.00000037,0.00000359,-0.00000050,0.00000019,0.00000413,0.00000 003,-0.00000383,0.00000040,0.00000189,0.00001581,0.00000900,-0.0000185 6,0.00003045,0.00000252,0.00004805,-0.00004066,0.00009468,-0.00012975, 0.00017548,-0.00007307,0.00009510,-0.00003536,-0.00000300,0.00001639,0 .00000933,-0.00001218,0.00000731,0.00002579,0.00001928,-0.00001265,0.0 0000610,-0.00000406,-0.00000197,0.00000173,-0.00000819,0.00001631,0.00 000690,-0.00000700,0.00000669,0.00000042,-0.00000225,-0.00000220,-0.00 000022,0.00000324,-0.00000087,-0.00076438,-0.00072914,-0.00032266,-0.0 0314832,0.00070781,0.00120312,-0.00917174,0.01059205,-0.00610033,0.104 13061,-0.14591900,0.07761087,0.02225847,-0.01194984,0.01364482,-0.0032 3827,-0.00391772,0.00273574,0.00102427,-0.00062548,0.00068522,0.000213 52,0.00075197,-0.00158573,-0.11210167,0.15038428,0.00010049,-0.0001696 6,-0.00087505,-0.00011202,0.00008524,0.00002657,-0.00000717,0.00000104 ,-0.00005480,-0.00000931,0.00001825,0.00002497,-0.00000023,0.00000487, -0.00000120,-0.00000354,0.00000177,0.00001263,0.00000583,-0.00001865,0 .00000447,-0.00000609,-0.00000413,0.00000189,0.00001449,-0.00000195,-0 .00000325,0.00000159,0.00000164,0.00000199,-0.00000077,-0.00000078,-0. 00000280,-0.00000089,-0.00000309,-0.00001104,0.00000888,0.00000538,-0. 00001527,-0.00000859,0.00000181,0.00000305,0.00001373,0.00005499,-0.00 007239,-0.00001270,-0.00008527,0.00005732,-0.00006244,0.00002972,-0.00 007501,0.00001304,0.00000406,-0.00000199,-0.00000448,0.00000597,-0.000 00514,-0.00000761,-0.00000367,0.00000855,0.00000305,-0.00000201,0.0000 0189,-0.00000009,0.00000657,-0.00001635,-0.00000480,0.00000667,-0.0000 0617,0.00000028,-0.00000040,0.00000137,0.00000154,-0.00000174,0.000001 25,0.00061516,-0.00056081,-0.00050470,-0.00257164,0.00094107,0.0059166 2,-0.00310056,0.00401527,0.00047353,-0.09272717,0.07778322,-0.09807135 ,-0.00594829,0.00315840,-0.00024135,-0.00109817,0.00312795,0.00566585, -0.00031436,0.00012875,-0.00000124,0.00148304,-0.00128622,-0.00294862, 0.10244245,-0.08613845,0.09361389,0.00067348,0.00053918,-0.00007039,-0 .00006749,-0.00001526,0.00003754,-0.00000659,0.00000179,-0.00004045,-0 .00000582,0.00002205,0.00000927,-0.00000833,-0.00001353,-0.00000557,-0 .00000492,-0.00000028,-0.00000205,0.00000258,-0.00000237,-0.00000804,0 .00000338,0.00000314,0.00000364,0.00001839,-0.00000391,-0.00000668,-0. 00000812,0.00000672,-0.00000514,0.00000223,-0.00000401,-0.00000223,-0. 00000013,0.00000075,0.00000536,0.00000059,-0.00000486,0.00000069,-0.00 000371,0.00000426,-0.00000200,0.00001257,-0.00000980,-0.00002378,-0.00 003938,-0.00003612,0.00015529,-0.00013582,0.00043647,-0.00014835,-0.00 001148,0.00000980,-0.00001853,0.00000894,0.00000717,-0.00000092,0.0000 0253,-0.00000020,-0.00000031,-0.00000004,0.00000078,0.00000129,0.00000 557,0.00001603,-0.00002600,-0.00001133,0.00000649,-0.00000789,0.000000 88,0.00000140,0.00000106,0.00000375,-0.00000306,0.00000066,-0.00188197 ,0.00182372,-0.00406175,0.00894825,0.02141578,-0.00587854,-0.07214876, -0.06112884,0.00963040,-0.00159491,-0.02795973,0.00843872,-0.00412948, -0.00205501,-0.00334969,-0.00116786,0.00037649,-0.00019374,-0.00000100 ,0.00008787,0.00037201,-0.00023148,-0.00140421,0.00031933,0.00069456,0 .00105315,0.00129935,0.07055560,-0.00083886,-0.00005685,-0.00006664,0. 00009789,-0.00001806,-0.00013463,0.00001438,-0.00000578,0.00008352,0.0 0002474,-0.00006509,-0.00002108,0.00001000,0.00000713,0.00002134,0.000 00462,-0.00000428,0.00000169,-0.00001536,0.00001840,0.00000404,0.00000 636,0.00000479,-0.00000523,-0.00002553,-0.00000108,0.00000528,0.000003 92,-0.00000668,-0.00000144,0.00000347,0.00000878,0.00000955,-0.0000028 8,0.00000420,0.00000657,-0.00000529,0.00000224,0.00000017,0.00001178,0 .00000618,-0.00001314,-0.00001476,-0.00006784,0.00011827,0.00001737,0. 00015513,-0.00027454,0.00014942,-0.00055518,0.00023360,0.00000022,-0.0 0001545,0.00002989,-0.00000765,-0.00001659,0.00000745,0.00000817,0.000 00846,-0.00000646,0.00000027,-0.00000285,-0.00000449,-0.00000263,-0.00 002636,0.00004417,0.00001839,-0.00001414,0.00001485,-0.00000024,-0.000 00451,-0.00000383,-0.00000643,0.00000709,-0.00000157,0.00247412,0.0007 6373,0.00329033,-0.00591335,-0.01280012,0.00375580,-0.06090652,-0.2985 9501,0.07360624,-0.00066540,-0.00694810,0.00353593,-0.00284363,0.00187 440,0.00090145,0.00044419,0.00041650,-0.00031044,0.00009610,-0.0001914 8,-0.00029819,0.00003015,-0.00045139,0.00022196,0.00030347,0.00031731, -0.00145646,0.06683725,0.31583422,0.00041084,0.00019709,0.00019843,-0. 00005482,0.00006348,0.00007987,-0.00000061,-0.00000110,-0.00003802,-0. 00001805,0.00004380,0.00001720,0.00001171,-0.00000663,-0.00003131,0.00 000768,0.00000855,0.00001005,0.00001980,-0.00002895,0.00000130,-0.0000 0127,-0.00002867,0.00001552,-0.00000068,0.00000369,0.00001595,0.000000 02,0.00000820,-0.00000393,-0.00000699,-0.00000255,-0.00001877,0.000001 81,-0.00000054,-0.00001406,0.00000193,0.00000141,-0.00000531,-0.000011 34,-0.00000889,0.00000846,0.00001277,0.00002658,-0.00007738,-0.0000672 4,-0.00002377,0.00015789,-0.00006286,0.00049203,-0.00031529,-0.0000064 3,0.00000886,-0.00002265,0.00000728,0.00000983,-0.00000379,-0.00000027 ,-0.00000561,0.00000249,-0.00000072,-0.00000007,0.00000082,0.00000600, 0.00002232,-0.00004150,-0.00001624,0.00001098,-0.00000993,0.00000161,- 0.00000089,0.00000114,0.00000141,-0.00000350,0.00000341,-0.00432712,0. 00270601,0.00479066,0.00411575,0.01375576,-0.00035459,0.00984150,0.073 65748,-0.05975896,-0.00180406,-0.00655437,0.00506198,-0.00307603,0.001 31373,0.00551631,-0.00009109,-0.00043737,-0.00076584,0.00038730,-0.000 24764,-0.00085678,-0.00016506,-0.00025772,0.00020582,0.00158273,-0.001 16429,-0.00294699,-0.00811340,-0.08189096,0.05216415,-0.00000160,0.001 86798,0.00085062,0.00033434,-0.00027602,0.00003596,0.00001485,-0.00000 792,0.00014645,0.00000783,-0.00010682,-0.00018319,-0.00013559,0.000029 02,0.00004680,0.00003656,-0.00008127,-0.00002016,0.00005577,0.00003746 ,0.00001601,-0.00009356,0.00015962,0.00001059,0.00011424,0.00005840,-0 .00011819,0.00009199,-0.00002338,0.00006331,0.00000220,-0.00000161,0.0 0001577,0.00000942,-0.00000493,0.00000184,0.00000891,0.00000169,-0.000 00785,0.00002591,0.00001941,-0.00001372,-0.00001049,0.00003599,0.00008 992,0.00009395,0.00012049,-0.00010709,0.00004985,-0.00022368,-0.000241 00,-0.00001637,0.00001861,-0.00002249,0.00000598,0.00000137,0.00000550 ,0.00000824,0.00000752,-0.00000915,0.00000232,0.00000047,0.00000087,-0 .00000038,-0.00000889,0.00003330,0.00001082,-0.00000867,0.00000893,-0. 00000349,-0.00000050,-0.00000078,-0.00000139,0.00000526,0.00000026,-0. 00396965,-0.00192421,-0.00182776,-0.28061604,-0.09383966,-0.05026722,- 0.01584877,-0.01020112,-0.00342096,-0.00025468,0.00288207,-0.00371536, 0.00030698,0.00054287,0.00025412,0.00205478,-0.00176603,-0.00086675,-0 .00028115,0.00005985,-0.00026788,-0.00020848,0.00004391,0.00030210,-0. 00088009,-0.00052114,-0.00011778,0.00055804,0.00063450,0.00140783,0.29 804354,-0.00199402,0.00040735,-0.00161308,-0.00010217,-0.00016254,0.00 020556,0.00003321,0.00000832,0.00000108,-0.00000416,0.00001734,0.00003 540,-0.00006289,-0.00002110,0.00001967,0.00003261,-0.00006209,-0.00002 384,0.00007792,0.00000969,0.00000238,-0.00005805,0.00006882,0.00002509 ,-0.00002370,0.00007917,-0.00003598,0.00002095,0.00001389,0.00003153,- 0.00000452,-0.00000744,-0.00001474,0.00000693,0.00000009,-0.00000532,0 .00000482,-0.00000328,-0.00000640,0.00000676,0.00001417,-0.00001811,0. 00009155,0.00012773,-0.00007645,0.00007917,-0.00006117,0.00006924,0.00 039743,0.00041189,-0.00009891,-0.00004401,0.00002798,-0.00003576,0.000 02633,0.00001079,0.00000116,0.00002207,0.00001352,-0.00001180,0.000002 24,-0.00000126,0.00000238,-0.00000927,-0.00000151,0.00000356,0.0000018 8,0.00000704,-0.00000483,-0.00000345,0.00000054,0.00000192,0.00001441, -0.00000280,0.00000816,-0.02718141,-0.00647500,-0.00591336,-0.09421550 ,-0.09587099,-0.01127027,0.01767090,0.01079767,0.00358575,0.00199400,- 0.00071199,0.00368659,0.00066101,-0.00095136,0.00024253,-0.00095917,-0 .00456362,0.00369116,-0.00143557,-0.00039270,-0.00027712,0.00006021,-0 .00000809,-0.00039363,0.00087325,0.00033947,0.00025960,-0.00000056,0.0 0042804,-0.00168601,0.10287044,0.09645465,0.00072240,-0.00013015,-0.00 331084,-0.00032582,0.00048537,-0.00010278,-0.00000254,0.00004058,-0.00 013375,0.00006890,-0.00000156,0.00007731,0.00005152,-0.00000750,0.0000 3013,-0.00000651,-0.00000182,-0.00001464,0.00000636,0.00000861,0.00000 470,-0.00002021,-0.00005636,0.00000124,0.00019141,-0.00003107,0.000051 28,-0.00006107,0.00000326,-0.00007315,0.00000102,0.00000595,-0.0000077 2,-0.00001091,0.00000820,-0.00000012,-0.00001038,0.00000159,0.00000346 ,-0.00001099,-0.00000055,-0.00000977,0.00003166,0.00002446,-0.00002872 ,0.00006832,0.00003936,-0.00023676,-0.00005680,-0.00073994,0.00027681, 0.00001479,-0.00000122,0.00002120,-0.00001380,-0.00000625,0.00000434,- 0.00000692,0.00000027,0.00000356,-0.00000060,-0.00000391,-0.00000320,- 0.00000478,-0.00001999,0.00003797,0.00001542,-0.00000732,0.00000800,-0 .00000141,-0.00000698,-0.00000316,-0.00000335,0.00000431,0.00000237,0. 00779445,0.00227357,0.00553660,-0.05009021,-0.01125400,-0.04973002,-0. 01336033,-0.00612460,0.00068165,-0.00327226,0.00399709,0.00465770,0.00 021129,0.00004708,-0.00080098,-0.00167119,0.00326146,0.00476385,0.0003 3168,0.00027969,0.00023439,0.00032095,-0.00037580,-0.00086736,-0.00067 278,-0.00022328,0.00005150,0.00165852,-0.00141792,-0.00299252,0.057646 80,0.00959110,0.04177926,-0.25628422,-0.06125789,0.07334496,-0.0007346 8,0.00016955,-0.00196321,0.00174417,0.00037620,-0.00054276,0.00052167, -0.00011686,0.00023609,-0.00001159,-0.00010585,-0.00002119,0.00008240, 0.00002142,-0.00001635,0.00000432,0.00003140,0.00003635,-0.00000606,0. 00007362,-0.00000735,-0.00023631,-0.00004209,0.00000751,0.00008463,0.0 0002317,0.00002832,-0.00000249,0.00001161,0.00000647,0.00000715,0.0000 0420,0.00000160,-0.00000170,0.00000050,-0.00001591,0.00004515,0.000015 08,-0.00001150,0.00089390,0.00058854,-0.00005580,-0.00042185,0.0010682 2,-0.00189603,0.00541229,-0.00845185,-0.00191439,-0.00002538,-0.000291 60,0.00033874,-0.00006143,-0.00008944,-0.00002786,0.00006666,0.0000353 0,-0.00002013,0.00000600,0.00000688,-0.00000733,-0.00023718,-0.0002246 2,0.00024338,0.00010424,-0.00011668,0.00014068,-0.00001102,0.00001485, -0.00001558,-0.00007736,0.00010605,-0.00004731,-0.02518114,-0.00495486 ,0.00570802,0.00113900,-0.00267575,0.00021528,-0.00022570,0.00029579,- 0.00095548,0.00042987,0.00047810,0.00006541,-0.00029420,-0.00136633,-0 .00044594,-0.00156520,0.00372370,-0.00143409,0.00014374,-0.00009370,0. 00027383,-0.00028385,0.00020135,-0.00015450,0.00000791,0.00012653,0.00 011576,-0.00003272,0.00005775,0.00000628,0.00048520,0.00115032,0.00046 735,0.27451580,-0.06003747,-0.06481831,0.02132406,0.00094425,0.0032853 1,0.00114529,0.00004921,0.00042161,0.00039991,-0.00012915,-0.00008837, 0.00037442,0.00008905,0.00003865,0.00005530,-0.00003079,0.00011214,0.0 0002251,-0.00007468,-0.00002993,0.00000688,0.00006692,-0.00002929,-0.0 0001169,-0.00013521,0.00003454,-0.00000971,0.00002634,0.00002565,-0.00 002905,-0.00000004,0.00000210,0.00000916,0.00000004,0.00000082,-0.0000 0032,-0.00000611,0.00001019,-0.00000359,0.00000608,-0.00002286,0.00003 305,0.00028651,0.00049655,-0.00046507,-0.00438551,-0.00029340,-0.00517 069,-0.02738842,-0.03016473,0.00902629,0.00009332,-0.00109835,0.001888 85,-0.00040922,-0.00062621,0.00006039,0.00011398,0.00010652,-0.0000193 8,0.00008107,0.00011482,-0.00003664,0.00003339,-0.00013613,0.00020273, 0.00020336,-0.00002575,0.00005541,-0.00001511,0.00001584,-0.00000177,0 .00027800,-0.00008715,0.00019317,0.01528025,0.00658793,-0.00249930,0.0 0194710,0.00052138,0.00049935,-0.00019702,-0.00008200,-0.00070853,0.00 022361,0.00004680,-0.00006279,0.00050224,0.00063655,0.00052404,0.00149 411,-0.00211668,0.00144985,0.00015761,-0.00004229,-0.00022032,0.000176 14,-0.00012330,0.00014650,-0.00004157,0.00000758,0.00009104,-0.0000085 7,-0.00000976,0.00001971,-0.00040107,0.00005878,0.00033825,0.07120739, 0.08727076,0.07362491,0.02402797,-0.07170816,0.02632693,0.00806785,-0. 01255149,0.00001798,0.00038821,0.00087857,-0.00127952,0.00134128,-0.00 131546,0.00050183,-0.00036787,-0.00003999,-0.00002790,0.00020830,0.000 26143,-0.00017412,-0.00020824,-0.00010007,0.00013213,-0.00028114,0.000 02237,0.00025107,-0.00013297,-0.00002185,-0.00008971,0.00003100,-0.000 17723,0.00001752,-0.00005051,-0.00001656,-0.00000958,-0.00000439,-0.00 002771,0.00002897,-0.00000294,-0.00003469,-0.00005101,0.00005991,-0.00 004368,0.00050782,0.00353870,-0.00441832,-0.00026596,-0.00095401,-0.00 273790,-0.00809021,-0.00739675,0.00576305,-0.00010359,-0.00000043,0.00 046838,-0.00005912,-0.00012023,0.00008280,0.00002453,0.00000310,-0.000 01850,0.00005223,0.00007597,0.00002987,0.00014574,0.00018978,0.0001543 3,-0.00002133,-0.00007892,-0.00001463,-0.00008348,0.00000898,0.0000128 0,-0.00013852,0.00008391,-0.00010368,-0.01796960,-0.00069902,0.0042681 1,-0.00069857,-0.00058821,0.00011181,0.00031733,-0.00037162,0.00009864 ,-0.00046553,-0.00020485,0.00006010,-0.00044379,0.00003042,-0.00072060 ,-0.00050320,0.00200646,-0.00029511,0.00004244,-0.00007946,0.00019028, -0.00013394,0.00005544,-0.00019503,-0.00000209,0.00001494,-0.00001263, 0.00003232,0.00001492,0.00000619,0.00027035,0.00002175,0.00008815,-0.0 7168334,-0.02862730,0.08205641\\-0.00001116,-0.00000959,-0.00001759,-0 .00001263,-0.00002258,0.00001906,0.00000489,0.00000123,-0.00000240,0.0 0000332,0.00000464,-0.00000347,-0.00000210,0.00000238,-0.00000363,0.00 000103,-0.00000014,-0.00000068,0.00000236,0.00000268,0.,0.00000091,0.0 0000254,-0.00000281,0.00000005,0.00000018,-0.00000313,0.00000196,0.000 00125,-0.00000232,0.00000172,0.00000284,-0.00000255,0.00000142,0.00000 254,-0.00000067,0.00000067,0.00000163,0.00000116,0.00000142,-0.0000007 4,0.00000181,0.00001278,0.00001884,-0.00000383,-0.00000793,0.00001721, -0.00001805,0.00001007,-0.00000367,0.00001496,0.00000019,-0.00000425,0 .00000523,0.00000076,-0.00000069,0.00000237,-0.00000100,-0.00000095,0. 00000368,0.00000078,0.00000087,0.00000031,0.00000547,-0.00000584,0.000 00404,0.00000038,0.00000144,0.00000097,0.00000019,0.00000007,0.0000000 4,0.00000033,0.00000356,-0.00000128,0.00000553,0.00000682,0.00000360,0 .00000054,-0.00001024,0.00000801,-0.00000833,-0.00000161,-0.00000590,0 .00000233,0.00000447,0.00000104,-0.00000010,-0.00000993,0.00000436,-0. 00000807,0.00000011,-0.00000008,-0.00000130,0.00000002,0.00000268,-0.0 0000277,-0.00000198,0.00000157,-0.00000335,-0.00000227,-0.00000043,-0. 00000153,-0.00000107,-0.00000178,0.00000138,-0.00000037,-0.00000222,-0 .00000021,0.00000061,-0.00000209\\\@ The archive entry for this job was punched. Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 1 days 0 hours 3 minutes 4.7 seconds. Elapsed time: 0 days 2 hours 0 minutes 23.1 seconds. File lengths (MBytes): RWF= 1303 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 12:17:29 2021.