Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385354/Gau-557866.inp" -scrdir="/scratch/webmo-1704971/385354/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 557868. 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 1-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C19H21O3(-1) ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 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 2 D11 0 C 2 B14 3 A13 4 D12 0 C 15 B15 2 A14 3 D13 0 H 16 B16 15 A15 2 D14 0 C 16 B17 15 A16 2 D15 0 C 18 B18 16 A17 15 D16 0 C 19 B19 18 A18 16 D17 0 C 15 B20 2 A19 3 D18 0 H 21 B21 15 A20 2 D19 0 H 20 B22 21 A21 15 D20 0 H 19 B23 20 A22 21 D21 0 H 18 B24 19 A23 20 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 H 28 B28 27 A27 26 D26 0 H 28 B29 27 A28 26 D27 0 H 28 B30 27 A29 26 D28 0 O 27 B31 26 A30 1 D29 0 C 32 B32 27 A31 26 D30 0 C 33 B33 32 A32 27 D31 0 O 27 B34 26 A33 1 D32 0 H 34 B35 35 A34 27 D33 0 H 34 B36 35 A35 27 D34 0 H 33 B37 34 A36 35 D35 0 H 33 B38 34 A37 35 D36 0 H 26 B39 1 A38 2 D37 0 H 26 B40 1 A39 2 D38 0 H 1 B41 2 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 Variables: B1 1.5329 B2 1.50643 B3 1.50933 B4 1.34165 B5 1.34082 B6 1.34027 B7 1.34333 B8 1.3423 B9 1.10419 B10 1.10473 B11 1.1037 B12 1.10477 B13 1.10496 B14 1.51165 B15 1.34573 B16 1.10377 B17 1.34357 B18 1.34121 B19 1.34099 B20 1.34602 B21 1.09909 B22 1.10274 B23 1.10515 B24 1.10372 B25 1.53283 B26 1.54227 B27 1.53875 B28 1.11353 B29 1.1146 B30 1.11403 B31 1.42543 B32 1.41247 B33 1.52245 B34 1.42483 B35 1.11695 B36 1.11667 B37 1.11604 B38 1.1161 B39 1.11656 B40 1.11396 B41 1.11488 B42 1.11119 A1 105.44659 A2 105.82995 A3 117.54705 A4 120.44075 A5 119.88341 A6 119.9057 A7 120.07075 A8 119.99416 A9 120.23995 A10 119.71914 A11 119.30648 A12 118.93905 A13 105.42975 A14 118.17618 A15 119.73456 A16 121.2444 A17 119.95003 A18 119.50955 A19 123.78847 A20 121.12487 A21 120.12883 A22 120.39121 A23 119.87154 A24 111.01836 A25 112.9378 A26 109.8892 A27 111.40919 A28 110.96768 A29 111.33654 A30 110.80384 A31 107.77161 A32 102.98035 A33 109.87091 A34 109.79609 A35 108.95233 A36 111.63652 A37 113.66417 A38 108.96538 A39 109.09889 A40 113.2266 A41 106.34696 D1 -113.51368 D2 20.99301 D3 176.6665 D4 0.02435 D5 -0.65284 D6 0.09534 D7 -178.10156 D8 -178.6415 D9 -179.56959 D10 -179.15027 D11 -2.07625 D12 -119.5242 D13 59.75695 D14 -0.41034 D15 179.52629 D16 0.55574 D17 0.28516 D18 -119.59739 D19 0.37906 D20 -179.91581 D21 179.85927 D22 -179.89534 D23 33.16083 D24 -148.74083 D25 -175.27466 D26 -177.8984 D27 -58.2919 D28 61.50359 D29 -53.68626 D30 116.14876 D31 24.24571 D32 64.31705 D33 155.42181 D34 -83.72729 D35 80.82657 D36 -155.10937 D37 -28.51318 D38 88.09413 D39 162.43424 D40 -82.91958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 estimate D2E/DX2 ! ! R2 R(1,26) 1.5328 estimate D2E/DX2 ! ! R3 R(1,42) 1.1149 estimate D2E/DX2 ! ! R4 R(1,43) 1.1112 estimate D2E/DX2 ! ! R5 R(2,3) 1.5064 estimate D2E/DX2 ! ! R6 R(2,4) 1.5093 estimate D2E/DX2 ! ! R7 R(2,15) 1.5117 estimate D2E/DX2 ! ! R8 R(4,5) 1.3416 estimate D2E/DX2 ! ! R9 R(4,9) 1.3424 estimate D2E/DX2 ! ! R10 R(5,6) 1.3408 estimate D2E/DX2 ! ! R11 R(5,14) 1.105 estimate D2E/DX2 ! ! R12 R(6,7) 1.3403 estimate D2E/DX2 ! ! R13 R(6,13) 1.1048 estimate D2E/DX2 ! ! R14 R(7,8) 1.3433 estimate D2E/DX2 ! ! R15 R(7,12) 1.1037 estimate D2E/DX2 ! ! R16 R(8,9) 1.3423 estimate D2E/DX2 ! ! R17 R(8,11) 1.1047 estimate D2E/DX2 ! ! R18 R(9,10) 1.1042 estimate D2E/DX2 ! ! R19 R(15,16) 1.3457 estimate D2E/DX2 ! ! R20 R(15,21) 1.346 estimate D2E/DX2 ! ! R21 R(16,17) 1.1038 estimate D2E/DX2 ! ! R22 R(16,18) 1.3436 estimate D2E/DX2 ! ! R23 R(18,19) 1.3412 estimate D2E/DX2 ! ! R24 R(18,25) 1.1037 estimate D2E/DX2 ! ! R25 R(19,20) 1.341 estimate D2E/DX2 ! ! R26 R(19,24) 1.1052 estimate D2E/DX2 ! ! R27 R(20,21) 1.3423 estimate D2E/DX2 ! ! R28 R(20,23) 1.1027 estimate D2E/DX2 ! ! R29 R(21,22) 1.0991 estimate D2E/DX2 ! ! R30 R(26,27) 1.5423 estimate D2E/DX2 ! ! R31 R(26,40) 1.1166 estimate D2E/DX2 ! ! R32 R(26,41) 1.114 estimate D2E/DX2 ! ! R33 R(27,28) 1.5387 estimate D2E/DX2 ! ! R34 R(27,32) 1.4254 estimate D2E/DX2 ! ! R35 R(27,35) 1.4248 estimate D2E/DX2 ! ! R36 R(28,29) 1.1135 estimate D2E/DX2 ! ! R37 R(28,30) 1.1146 estimate D2E/DX2 ! ! R38 R(28,31) 1.114 estimate D2E/DX2 ! ! R39 R(32,33) 1.4125 estimate D2E/DX2 ! ! R40 R(33,34) 1.5224 estimate D2E/DX2 ! ! R41 R(33,38) 1.116 estimate D2E/DX2 ! ! R42 R(33,39) 1.1161 estimate D2E/DX2 ! ! R43 R(34,35) 1.4084 estimate D2E/DX2 ! ! R44 R(34,36) 1.117 estimate D2E/DX2 ! ! R45 R(34,37) 1.1167 estimate D2E/DX2 ! ! A1 A(2,1,26) 111.0184 estimate D2E/DX2 ! ! A2 A(2,1,42) 113.2266 estimate D2E/DX2 ! ! A3 A(2,1,43) 106.347 estimate D2E/DX2 ! ! A4 A(26,1,42) 113.6761 estimate D2E/DX2 ! ! A5 A(26,1,43) 107.0283 estimate D2E/DX2 ! ! A6 A(42,1,43) 104.876 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.4466 estimate D2E/DX2 ! ! A8 A(1,2,4) 107.2967 estimate D2E/DX2 ! ! A9 A(1,2,15) 119.1972 estimate D2E/DX2 ! ! A10 A(3,2,4) 105.83 estimate D2E/DX2 ! ! A11 A(3,2,15) 105.4297 estimate D2E/DX2 ! ! A12 A(4,2,15) 112.6089 estimate D2E/DX2 ! ! A13 A(2,4,5) 117.5471 estimate D2E/DX2 ! ! A14 A(2,4,9) 122.6932 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.5984 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.4408 estimate D2E/DX2 ! ! A17 A(4,5,14) 118.939 estimate D2E/DX2 ! ! A18 A(6,5,14) 120.6081 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.8834 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.3065 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.8049 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9057 estimate D2E/DX2 ! ! A23 A(6,7,12) 119.7191 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.3662 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0708 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.2399 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.6773 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.0808 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.9202 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.9942 estimate D2E/DX2 ! ! A31 A(2,15,16) 118.1762 estimate D2E/DX2 ! ! A32 A(2,15,21) 123.7885 estimate D2E/DX2 ! ! A33 A(16,15,21) 118.0323 estimate D2E/DX2 ! ! A34 A(15,16,17) 119.7346 estimate D2E/DX2 ! ! A35 A(15,16,18) 121.2444 estimate D2E/DX2 ! ! A36 A(17,16,18) 119.021 estimate D2E/DX2 ! ! A37 A(16,18,19) 119.95 estimate D2E/DX2 ! ! A38 A(16,18,25) 120.1782 estimate D2E/DX2 ! ! A39 A(19,18,25) 119.8715 estimate D2E/DX2 ! ! A40 A(18,19,20) 119.5096 estimate D2E/DX2 ! ! A41 A(18,19,24) 120.0978 estimate D2E/DX2 ! ! A42 A(20,19,24) 120.3912 estimate D2E/DX2 ! ! A43 A(19,20,21) 120.1365 estimate D2E/DX2 ! ! A44 A(19,20,23) 119.7347 estimate D2E/DX2 ! ! A45 A(21,20,23) 120.1288 estimate D2E/DX2 ! ! A46 A(15,21,20) 121.1182 estimate D2E/DX2 ! ! A47 A(15,21,22) 121.1249 estimate D2E/DX2 ! ! A48 A(20,21,22) 117.7566 estimate D2E/DX2 ! ! A49 A(1,26,27) 112.9378 estimate D2E/DX2 ! ! A50 A(1,26,40) 108.9654 estimate D2E/DX2 ! ! A51 A(1,26,41) 109.0989 estimate D2E/DX2 ! ! A52 A(27,26,40) 108.1677 estimate D2E/DX2 ! ! A53 A(27,26,41) 110.3983 estimate D2E/DX2 ! ! A54 A(40,26,41) 107.092 estimate D2E/DX2 ! ! A55 A(26,27,28) 109.8892 estimate D2E/DX2 ! ! A56 A(26,27,32) 110.8038 estimate D2E/DX2 ! ! A57 A(26,27,35) 109.8709 estimate D2E/DX2 ! ! A58 A(28,27,32) 109.854 estimate D2E/DX2 ! ! A59 A(28,27,35) 109.3898 estimate D2E/DX2 ! ! A60 A(32,27,35) 106.981 estimate D2E/DX2 ! ! A61 A(27,28,29) 111.4092 estimate D2E/DX2 ! ! A62 A(27,28,30) 110.9677 estimate D2E/DX2 ! ! A63 A(27,28,31) 111.3365 estimate D2E/DX2 ! ! A64 A(29,28,30) 107.3899 estimate D2E/DX2 ! ! A65 A(29,28,31) 107.9746 estimate D2E/DX2 ! ! A66 A(30,28,31) 107.5778 estimate D2E/DX2 ! ! A67 A(27,32,33) 107.7716 estimate D2E/DX2 ! ! A68 A(32,33,34) 102.9803 estimate D2E/DX2 ! ! A69 A(32,33,38) 109.1129 estimate D2E/DX2 ! ! A70 A(32,33,39) 110.0357 estimate D2E/DX2 ! ! A71 A(34,33,38) 111.6365 estimate D2E/DX2 ! ! A72 A(34,33,39) 113.6642 estimate D2E/DX2 ! ! A73 A(38,33,39) 109.2008 estimate D2E/DX2 ! ! A74 A(33,34,35) 101.7228 estimate D2E/DX2 ! ! A75 A(33,34,36) 113.8127 estimate D2E/DX2 ! ! A76 A(33,34,37) 111.8942 estimate D2E/DX2 ! ! A77 A(35,34,36) 109.7961 estimate D2E/DX2 ! ! A78 A(35,34,37) 108.9523 estimate D2E/DX2 ! ! A79 A(36,34,37) 110.2642 estimate D2E/DX2 ! ! A80 A(27,35,34) 106.6731 estimate D2E/DX2 ! ! D1 D(26,1,2,3) 33.1608 estimate D2E/DX2 ! ! D2 D(26,1,2,4) 145.6468 estimate D2E/DX2 ! ! D3 D(26,1,2,15) -84.9134 estimate D2E/DX2 ! ! D4 D(42,1,2,3) 162.4342 estimate D2E/DX2 ! ! D5 D(42,1,2,4) -85.0798 estimate D2E/DX2 ! ! D6 D(42,1,2,15) 44.36 estimate D2E/DX2 ! ! D7 D(43,1,2,3) -82.9196 estimate D2E/DX2 ! ! D8 D(43,1,2,4) 29.5664 estimate D2E/DX2 ! ! D9 D(43,1,2,15) 159.0062 estimate D2E/DX2 ! ! D10 D(2,1,26,27) -148.7408 estimate D2E/DX2 ! ! D11 D(2,1,26,40) -28.5132 estimate D2E/DX2 ! ! D12 D(2,1,26,41) 88.0941 estimate D2E/DX2 ! ! D13 D(42,1,26,27) 82.2252 estimate D2E/DX2 ! ! D14 D(42,1,26,40) -157.5471 estimate D2E/DX2 ! ! D15 D(42,1,26,41) -40.9398 estimate D2E/DX2 ! ! D16 D(43,1,26,27) -33.0816 estimate D2E/DX2 ! ! D17 D(43,1,26,40) 87.146 estimate D2E/DX2 ! ! D18 D(43,1,26,41) -156.2467 estimate D2E/DX2 ! ! D19 D(1,2,4,5) -91.232 estimate D2E/DX2 ! ! D20 D(1,2,4,9) 84.127 estimate D2E/DX2 ! ! D21 D(3,2,4,5) 20.993 estimate D2E/DX2 ! ! D22 D(3,2,4,9) -163.648 estimate D2E/DX2 ! ! D23 D(15,2,4,5) 135.6788 estimate D2E/DX2 ! ! D24 D(15,2,4,9) -48.9622 estimate D2E/DX2 ! ! D25 D(1,2,15,16) 177.8399 estimate D2E/DX2 ! ! D26 D(1,2,15,21) -1.5145 estimate D2E/DX2 ! ! D27 D(3,2,15,16) 59.7569 estimate D2E/DX2 ! ! D28 D(3,2,15,21) -119.5974 estimate D2E/DX2 ! ! D29 D(4,2,15,16) -55.1711 estimate D2E/DX2 ! ! D30 D(4,2,15,21) 125.4746 estimate D2E/DX2 ! ! D31 D(2,4,5,6) 176.6665 estimate D2E/DX2 ! ! D32 D(2,4,5,14) -2.0762 estimate D2E/DX2 ! ! D33 D(9,4,5,6) 1.1581 estimate D2E/DX2 ! ! D34 D(9,4,5,14) -177.5847 estimate D2E/DX2 ! ! D35 D(2,4,9,8) -176.9809 estimate D2E/DX2 ! ! D36 D(2,4,9,10) 2.2147 estimate D2E/DX2 ! ! D37 D(5,4,9,8) -1.7135 estimate D2E/DX2 ! ! D38 D(5,4,9,10) 177.4821 estimate D2E/DX2 ! ! D39 D(4,5,6,7) 0.0244 estimate D2E/DX2 ! ! D40 D(4,5,6,13) -179.1503 estimate D2E/DX2 ! ! D41 D(14,5,6,7) 178.746 estimate D2E/DX2 ! ! D42 D(14,5,6,13) -0.4287 estimate D2E/DX2 ! ! D43 D(5,6,7,8) -0.6528 estimate D2E/DX2 ! ! D44 D(5,6,7,12) -179.5696 estimate D2E/DX2 ! ! D45 D(13,6,7,8) 178.5092 estimate D2E/DX2 ! ! D46 D(13,6,7,12) -0.4076 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 0.0953 estimate D2E/DX2 ! ! D48 D(6,7,8,11) -178.6415 estimate D2E/DX2 ! ! D49 D(12,7,8,9) 179.005 estimate D2E/DX2 ! ! D50 D(12,7,8,11) 0.2681 estimate D2E/DX2 ! ! D51 D(7,8,9,4) 1.0934 estimate D2E/DX2 ! ! D52 D(7,8,9,10) -178.1016 estimate D2E/DX2 ! ! D53 D(11,8,9,4) 179.8374 estimate D2E/DX2 ! ! D54 D(11,8,9,10) 0.6424 estimate D2E/DX2 ! ! D55 D(2,15,16,17) -0.4103 estimate D2E/DX2 ! ! D56 D(2,15,16,18) 179.5263 estimate D2E/DX2 ! ! D57 D(21,15,16,17) 178.9817 estimate D2E/DX2 ! ! D58 D(21,15,16,18) -1.0816 estimate D2E/DX2 ! ! D59 D(2,15,21,20) -179.8519 estimate D2E/DX2 ! ! D60 D(2,15,21,22) 0.3791 estimate D2E/DX2 ! ! D61 D(16,15,21,20) 0.7929 estimate D2E/DX2 ! ! D62 D(16,15,21,22) -178.9761 estimate D2E/DX2 ! ! D63 D(15,16,18,19) 0.5557 estimate D2E/DX2 ! ! D64 D(15,16,18,25) -179.2632 estimate D2E/DX2 ! ! D65 D(17,16,18,19) -179.5072 estimate D2E/DX2 ! ! D66 D(17,16,18,25) 0.6739 estimate D2E/DX2 ! ! D67 D(16,18,19,20) 0.2852 estimate D2E/DX2 ! ! D68 D(16,18,19,24) 179.8582 estimate D2E/DX2 ! ! D69 D(25,18,19,20) -179.8953 estimate D2E/DX2 ! ! D70 D(25,18,19,24) -0.3223 estimate D2E/DX2 ! ! D71 D(18,19,20,21) -0.569 estimate D2E/DX2 ! ! D72 D(18,19,20,23) 179.3682 estimate D2E/DX2 ! ! D73 D(24,19,20,21) 179.8593 estimate D2E/DX2 ! ! D74 D(24,19,20,23) -0.2036 estimate D2E/DX2 ! ! D75 D(19,20,21,15) 0.0211 estimate D2E/DX2 ! ! D76 D(19,20,21,22) 179.7977 estimate D2E/DX2 ! ! D77 D(23,20,21,15) -179.9158 estimate D2E/DX2 ! ! D78 D(23,20,21,22) -0.1392 estimate D2E/DX2 ! ! D79 D(1,26,27,28) -175.2747 estimate D2E/DX2 ! ! D80 D(1,26,27,32) -53.6863 estimate D2E/DX2 ! ! D81 D(1,26,27,35) 64.3171 estimate D2E/DX2 ! ! D82 D(40,26,27,28) 64.042 estimate D2E/DX2 ! ! D83 D(40,26,27,32) -174.3696 estimate D2E/DX2 ! ! D84 D(40,26,27,35) -56.3663 estimate D2E/DX2 ! ! D85 D(41,26,27,28) -52.8334 estimate D2E/DX2 ! ! D86 D(41,26,27,32) 68.755 estimate D2E/DX2 ! ! D87 D(41,26,27,35) -173.2417 estimate D2E/DX2 ! ! D88 D(26,27,28,29) -177.8984 estimate D2E/DX2 ! ! D89 D(26,27,28,30) -58.2919 estimate D2E/DX2 ! ! D90 D(26,27,28,31) 61.5036 estimate D2E/DX2 ! ! D91 D(32,27,28,29) 59.9472 estimate D2E/DX2 ! ! D92 D(32,27,28,30) 179.5537 estimate D2E/DX2 ! ! D93 D(32,27,28,31) -60.6508 estimate D2E/DX2 ! ! D94 D(35,27,28,29) -57.1994 estimate D2E/DX2 ! ! D95 D(35,27,28,30) 62.4071 estimate D2E/DX2 ! ! D96 D(35,27,28,31) -177.7974 estimate D2E/DX2 ! ! D97 D(26,27,32,33) 116.1488 estimate D2E/DX2 ! ! D98 D(28,27,32,33) -122.2422 estimate D2E/DX2 ! ! D99 D(35,27,32,33) -3.6006 estimate D2E/DX2 ! ! D100 D(26,27,35,34) -141.0595 estimate D2E/DX2 ! ! D101 D(28,27,35,34) 98.2303 estimate D2E/DX2 ! ! D102 D(32,27,35,34) -20.7124 estimate D2E/DX2 ! ! D103 D(27,32,33,34) 24.2457 estimate D2E/DX2 ! ! D104 D(27,32,33,38) -94.4619 estimate D2E/DX2 ! ! D105 D(27,32,33,39) 145.7455 estimate D2E/DX2 ! ! D106 D(32,33,34,35) -36.1047 estimate D2E/DX2 ! ! D107 D(32,33,34,36) -154.1163 estimate D2E/DX2 ! ! D108 D(32,33,34,37) 80.0551 estimate D2E/DX2 ! ! D109 D(38,33,34,35) 80.8266 estimate D2E/DX2 ! ! D110 D(38,33,34,36) -37.185 estimate D2E/DX2 ! ! D111 D(38,33,34,37) -163.0136 estimate D2E/DX2 ! ! D112 D(39,33,34,35) -155.1094 estimate D2E/DX2 ! ! D113 D(39,33,34,36) 86.8791 estimate D2E/DX2 ! ! D114 D(39,33,34,37) -38.9495 estimate D2E/DX2 ! ! D115 D(33,34,35,27) 34.562 estimate D2E/DX2 ! ! D116 D(36,34,35,27) 155.4218 estimate D2E/DX2 ! ! D117 D(37,34,35,27) -83.7273 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= 252 maximum allowed number of steps= 258. 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 1.532905 3 8 0 1.452019 0.000000 1.934128 4 6 0 -0.551148 1.331514 1.981658 5 6 0 0.324041 2.326715 2.190559 6 6 0 -0.107092 3.551371 2.525432 7 6 0 -1.420610 3.785083 2.653372 8 6 0 -2.301591 2.795231 2.432934 9 6 0 -1.867438 1.573130 2.086870 10 1 0 -2.593688 0.768717 1.875412 11 1 0 -3.386380 2.987406 2.514924 12 1 0 -1.772873 4.795936 2.922153 13 1 0 0.629159 4.360559 2.679252 14 1 0 1.402908 2.125795 2.061682 15 6 0 -0.621019 -1.164326 2.270315 16 6 0 -0.570475 -1.164572 3.615094 17 1 0 -0.077969 -0.330663 4.144575 18 6 0 -1.111033 -2.163641 4.332616 19 6 0 -1.705324 -3.191089 3.708107 20 6 0 -1.749004 -3.213526 2.368013 21 6 0 -1.211357 -2.208307 1.659277 22 1 0 -1.266118 -2.268298 0.563195 23 1 0 -2.227478 -4.061625 1.850501 24 1 0 -2.148692 -4.015327 4.295832 25 1 0 -1.070138 -2.139961 5.435326 26 6 0 1.197817 -0.782660 -0.549777 27 6 0 1.706112 -0.234383 -1.898708 28 6 0 2.826830 -1.137923 -2.442168 29 1 0 3.238828 -0.743808 -3.398659 30 1 0 3.671559 -1.204913 -1.718099 31 1 0 2.459143 -2.173179 -2.626887 32 8 0 0.644102 -0.157219 -2.846355 33 6 0 0.455581 1.204035 -3.172720 34 6 0 1.812273 1.821182 -2.862301 35 8 0 2.206759 1.088388 -1.726130 36 1 0 1.766539 2.909140 -2.613631 37 1 0 2.548500 1.642576 -3.682678 38 1 0 -0.347405 1.627628 -2.523619 39 1 0 0.152893 1.302406 -4.242478 40 1 0 2.035706 -0.728006 0.186208 41 1 0 0.917686 -1.856354 -0.647827 42 1 0 -0.976748 -0.309200 -0.439673 43 1 0 0.131431 1.058138 -0.312748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532905 0.000000 3 O 2.418514 1.506433 0.000000 4 C 2.450237 1.509329 2.405799 0.000000 5 C 3.212033 2.439491 2.598403 1.341649 0.000000 6 C 4.359073 3.689013 3.923354 2.328227 1.340820 7 C 4.835842 4.195287 4.805846 2.688338 2.320525 8 C 4.362316 3.731044 4.706560 2.325976 2.678095 9 C 3.212022 2.503785 3.676528 1.342410 2.319746 10 H 3.291704 2.726803 4.118509 2.121320 3.322622 11 H 5.168849 4.621312 5.715944 3.326392 3.782716 12 H 5.889232 5.298499 5.863201 3.792013 3.321043 13 H 5.156424 4.552409 4.499643 3.324888 2.113868 14 H 3.276841 2.601300 2.130185 2.110835 1.104959 15 C 2.625957 1.511652 2.401283 2.513448 3.617577 16 C 3.840648 2.452995 2.876170 2.983108 3.875377 17 H 4.158476 2.633674 2.708557 2.768563 3.322868 18 C 4.968631 3.708654 4.123508 4.249304 5.177948 19 C 5.180854 4.221693 4.826890 4.976614 6.071857 20 C 4.358125 3.752755 4.556485 4.716091 5.918047 21 C 3.016158 2.521899 3.470697 3.615264 4.817275 22 H 2.658086 2.772827 3.796433 3.934700 5.127482 23 H 4.988267 4.643202 5.481103 5.649180 6.887436 24 H 6.260503 5.326678 5.887751 6.041213 7.125172 25 H 5.938636 4.577501 4.816544 4.924258 5.694159 26 C 1.532833 2.526833 2.616670 3.733199 4.235699 27 C 2.563366 3.839495 3.848393 4.754419 5.019109 28 C 3.905127 5.008696 4.726197 6.089260 6.303161 29 H 4.753330 5.946729 5.673144 6.900631 7.011667 30 H 4.228950 5.049870 4.440375 6.160594 6.241465 31 H 4.203644 5.298486 5.151685 6.525597 6.929321 32 O 2.922554 4.429165 4.850821 5.191788 5.625200 33 C 3.423946 4.878541 5.340645 5.253320 5.481102 34 C 3.846271 5.091058 5.143172 5.411975 5.291672 35 O 3.005645 4.083587 3.892520 4.627403 4.518688 36 H 4.291249 5.364468 5.407784 5.383053 5.049778 37 H 4.770223 6.032845 5.953893 6.464464 6.317530 38 H 3.022998 4.384661 5.075295 4.519593 4.812800 39 H 4.440525 5.922389 6.444723 6.263896 6.516324 40 H 2.169969 2.547093 1.981391 3.762590 4.034668 41 H 2.169764 3.007289 3.224601 4.385678 5.089884 42 H 1.114878 2.222770 3.410197 2.955659 3.944392 43 H 1.111189 2.131517 2.812839 2.409346 2.812994 6 7 8 9 10 6 C 0.000000 7 C 1.340268 0.000000 8 C 2.322957 1.343327 0.000000 9 C 2.684137 2.326653 1.342304 0.000000 10 H 3.787988 3.328633 2.122007 1.104189 0.000000 11 H 3.327446 2.125960 1.104726 2.119102 2.441294 12 H 2.116874 1.103701 2.126429 3.330634 4.241214 13 H 1.104767 2.129177 3.331699 3.788624 4.892263 14 H 2.127777 3.328001 3.782762 3.316811 4.224824 15 C 4.750474 5.028193 4.304516 3.013449 2.789987 16 C 4.862326 5.113387 4.480436 3.393021 3.295071 17 H 4.206265 4.578836 4.200645 3.325774 3.561822 18 C 6.077432 6.188943 5.442116 4.424814 4.103028 19 C 7.029498 7.061198 6.149604 5.035124 4.452867 20 C 6.963081 7.012118 6.034461 4.796367 4.100537 21 C 5.928197 6.078876 5.179049 3.861676 3.289411 22 H 6.249981 6.405945 5.496131 4.176091 3.564802 23 H 7.931537 7.928837 6.881947 5.651191 4.844268 24 H 8.034760 8.004634 7.062398 6.015768 5.379918 25 H 6.464225 6.555017 5.906518 5.063091 4.842995 26 C 5.472068 6.162840 5.826125 4.679470 4.760654 27 C 6.098578 6.830368 6.633503 5.649973 5.808483 28 C 7.434677 8.260827 8.095494 7.063862 7.187405 29 H 8.046031 8.879656 8.787976 7.844309 8.007610 30 H 7.409993 8.363013 8.301249 7.271574 7.487446 31 H 8.118031 8.856325 8.541163 7.414420 7.379468 32 O 6.570695 7.074728 6.727924 5.799883 5.799632 33 C 6.188337 6.642683 6.446492 5.761591 5.913644 34 C 5.975381 6.688130 6.775851 6.172203 6.554853 35 O 5.431020 6.293648 6.366816 5.601163 6.009792 36 H 5.507533 6.218240 6.483091 6.089780 6.613963 37 H 7.016859 7.777513 7.890039 7.265881 7.622211 38 H 5.408461 5.710308 5.454316 4.854903 5.013482 39 H 7.136529 7.496155 7.267335 6.649487 6.727341 40 H 5.326972 6.196853 6.022717 4.913479 5.150231 41 H 6.353207 6.941999 6.441434 5.195848 5.058407 42 H 4.944913 5.150446 4.432220 3.274128 3.022585 43 H 3.785283 4.317745 4.059046 3.165258 3.506862 11 12 13 14 15 11 H 0.000000 12 H 2.457646 0.000000 13 H 4.247011 2.453224 0.000000 14 H 4.887237 4.237411 2.444228 0.000000 15 C 4.994390 6.105438 5.679307 3.868424 0.000000 16 C 5.136012 6.119933 5.730794 4.139305 1.345729 17 H 4.960940 5.536156 4.965357 3.544803 2.121968 18 C 5.917304 7.131840 6.951767 5.465922 2.343465 19 C 6.513328 8.025887 7.970932 6.375036 2.711224 20 C 6.415149 8.028644 7.944765 6.207797 2.341179 21 C 5.697217 7.139298 6.897670 5.077475 1.346017 22 H 5.993928 7.464910 7.211901 5.355112 2.132877 23 H 7.174493 8.933727 8.931987 7.176940 3.339356 24 H 7.330877 8.925614 8.971357 7.437652 3.816374 25 H 6.339055 7.410569 7.262253 5.974455 3.342285 26 C 6.679869 7.211105 6.099402 3.914191 3.377388 27 C 7.469507 7.787692 6.575032 4.620288 4.864266 28 C 8.955170 9.227345 7.828921 5.741435 5.839165 29 H 9.632539 9.785632 8.354996 6.435880 6.871137 30 H 9.236261 9.337235 7.717991 5.525137 5.859634 31 H 9.340234 9.862574 8.613576 6.448216 5.872628 32 O 7.407885 7.978170 7.137428 5.465965 5.366107 33 C 7.091570 7.417226 6.651267 5.398707 6.032813 34 C 7.569717 7.427135 6.209429 4.950351 6.417001 35 O 7.271589 7.154713 5.709932 4.008729 5.389121 36 H 7.270541 6.836106 5.604896 4.754409 6.793120 37 H 8.685715 8.499515 7.179517 5.877377 7.304976 38 H 6.039145 6.459611 5.957555 4.933230 5.554429 39 H 7.812052 8.200322 7.582182 6.479425 7.007152 40 H 6.973250 7.246006 5.838420 3.473042 3.404712 41 H 7.210408 8.014788 7.057104 4.840908 3.370767 42 H 5.040196 6.164260 5.840658 4.224777 2.863881 43 H 4.908441 5.297366 4.483947 2.897320 3.489662 16 17 18 19 20 16 C 0.000000 17 H 1.103774 0.000000 18 C 1.343569 2.112437 0.000000 19 C 2.324501 3.319764 1.341209 0.000000 20 C 2.672518 3.776166 2.317095 1.340993 0.000000 21 C 2.307668 3.314638 2.675593 2.325418 1.342325 22 H 3.319069 4.241747 3.774061 3.306799 2.093801 23 H 3.775230 4.878857 3.318084 2.116879 1.102736 24 H 3.328810 4.229364 2.122929 1.105153 2.125823 25 H 2.124686 2.433926 1.103723 2.119344 3.319911 26 C 4.540800 4.885578 5.574554 5.688439 4.806908 27 C 6.037393 6.301864 7.105472 7.198360 6.246442 28 C 6.944985 7.243943 7.902946 7.910866 6.955877 29 H 7.992532 8.250590 8.983865 8.996664 8.014518 30 H 6.814647 7.013859 7.771968 7.893002 7.079077 31 H 7.011290 7.462205 7.821823 7.649253 6.613611 32 O 6.651337 7.030262 7.657927 7.595074 6.500585 33 C 7.262060 7.495518 8.374102 8.445852 7.421238 34 C 7.519897 7.569661 8.728766 8.981459 8.086233 35 O 6.427872 6.457466 7.634909 7.946651 7.135583 36 H 7.800883 7.718282 9.069943 9.446216 8.640767 37 H 8.418169 8.488693 9.598146 9.802197 8.869112 38 H 6.747588 6.955021 7.871773 7.993648 7.023484 39 H 8.267448 8.547683 9.335054 9.319672 8.228576 40 H 4.328975 4.504906 5.399603 5.697882 5.026143 41 H 4.567897 5.127006 5.386552 5.256983 4.248347 42 H 4.163875 4.671573 5.121691 5.102959 4.112735 43 H 4.567390 4.673366 5.788176 6.131629 5.382344 21 22 23 24 25 21 C 0.000000 22 H 1.099088 0.000000 23 H 2.122229 2.407777 0.000000 24 H 3.330967 4.214692 2.447038 0.000000 25 H 3.779307 4.877760 4.228853 2.445142 0.000000 26 C 3.566021 3.084932 5.314658 6.717826 6.542732 27 C 5.006722 4.362560 6.646614 8.217505 8.070121 28 C 5.854445 5.202132 7.247142 8.856406 8.845640 29 H 6.894319 6.189903 8.272974 9.946528 9.927524 30 H 6.021323 5.542178 7.462864 8.828426 8.633046 31 H 5.643138 4.905430 6.751122 8.517611 8.800920 32 O 5.286815 4.441917 6.749135 8.584611 8.686549 33 C 6.145808 5.383160 7.756206 9.476458 9.359946 34 C 6.769327 6.159087 8.552047 10.049525 9.635847 35 O 5.832041 5.345019 7.679674 9.015647 8.511566 36 H 7.301635 6.789337 9.190876 10.536506 9.915940 37 H 7.583028 6.919082 9.271675 10.850443 10.513807 38 H 5.740857 5.054770 7.418572 9.032857 8.835264 39 H 7.001215 6.152887 8.459515 10.318834 10.344351 40 H 3.860653 3.662876 5.661945 6.723442 6.260441 41 H 3.159023 2.530865 4.582240 6.205128 6.405984 42 H 2.840289 2.219807 4.570549 6.126486 6.154350 43 H 4.044951 3.712896 6.037886 7.223435 6.686700 26 27 28 29 30 26 C 0.000000 27 C 1.542267 0.000000 28 C 2.522110 1.538747 0.000000 29 H 3.504764 2.204220 1.113528 0.000000 30 H 2.768153 2.199438 1.114599 1.795594 0.000000 31 H 2.799798 2.203685 1.114033 1.801844 1.798162 32 O 2.443778 1.425432 2.426819 2.716934 3.396486 33 C 3.373085 2.292593 3.411935 3.404645 4.273344 34 C 3.536286 2.272691 3.156286 2.983608 3.731406 35 O 2.429525 1.424835 2.419434 2.686906 2.721201 36 H 4.267590 3.224360 4.187163 4.015960 4.621310 37 H 4.185832 2.723076 3.057370 2.500410 3.637173 38 H 3.477536 2.841572 4.210781 4.387536 4.982391 39 H 4.367541 3.204289 4.043051 3.797633 5.004013 40 H 1.116565 2.167757 2.775296 3.781405 2.555355 41 H 1.113959 2.194791 2.716731 3.767298 3.025503 42 H 2.228233 3.054852 4.377667 5.168710 4.903410 43 H 2.140538 2.581763 4.077044 4.735586 4.430453 31 32 33 34 35 31 H 0.000000 32 O 2.721513 0.000000 33 C 3.964564 1.412468 0.000000 34 C 4.053243 2.297596 1.522447 0.000000 35 O 3.393063 2.290926 2.274340 1.408364 0.000000 36 H 5.129312 3.273619 2.222290 1.116952 2.072821 37 H 3.960134 2.750533 2.198338 1.116669 2.062036 38 H 4.725834 2.067105 1.116042 2.194625 2.729565 39 H 4.473099 2.078690 1.116100 2.219811 3.255177 40 H 3.190818 3.385084 4.184731 3.980161 2.643025 41 H 2.528466 2.792030 3.994322 4.385025 3.390568 42 H 4.479248 2.905576 3.436713 4.264539 3.707148 43 H 4.605962 2.856412 2.881978 3.147648 2.511086 36 37 38 39 40 36 H 0.000000 37 H 1.832624 0.000000 38 H 2.473688 3.119280 0.000000 39 H 2.799748 2.483551 1.819490 0.000000 40 H 4.597867 4.566278 4.309454 5.223104 0.000000 41 H 5.224448 4.910436 4.154176 4.846049 1.794087 42 H 4.754937 5.172416 2.913797 4.281903 3.105157 43 H 3.375478 4.188105 2.332714 3.937373 2.658107 41 42 43 41 H 0.000000 42 H 2.454769 0.000000 43 H 3.037225 1.764592 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.599752 -0.286163 0.405332 2 6 0 0.736752 -0.068766 -0.313204 3 8 0 0.425027 -0.180501 -1.782789 4 6 0 1.139966 1.367838 -0.085917 5 6 0 0.744620 2.274160 -0.992727 6 6 0 1.013057 3.575628 -0.814067 7 6 0 1.681070 3.976074 0.276676 8 6 0 2.068035 3.074048 1.193810 9 6 0 1.788006 1.773154 1.017636 10 1 0 2.078999 1.036728 1.787203 11 1 0 2.599236 3.400581 2.105743 12 1 0 1.894351 5.048829 0.424542 13 1 0 0.666397 4.307412 -1.565618 14 1 0 0.176807 1.933068 -1.877136 15 6 0 1.871739 -1.036660 -0.068095 16 6 0 3.021237 -0.852056 -0.743049 17 1 0 3.108718 -0.014384 -1.456470 18 6 0 4.072545 -1.669657 -0.565686 19 6 0 3.983347 -2.699244 0.289205 20 6 0 2.838881 -2.906279 0.956735 21 6 0 1.795454 -2.081047 0.777598 22 1 0 0.875530 -2.289108 1.341907 23 1 0 2.757991 -3.757832 1.652682 24 1 0 4.845808 -3.374671 0.435224 25 1 0 5.011088 -1.494742 -1.119533 26 6 0 -1.484247 -1.272644 -0.365447 27 6 0 -2.990402 -0.983995 -0.201848 28 6 0 -3.812552 -2.079458 -0.903113 29 1 0 -4.904987 -1.875520 -0.832828 30 1 0 -3.554081 -2.140732 -1.985595 31 1 0 -3.620147 -3.080666 -0.454079 32 8 0 -3.346639 -0.919193 1.176829 33 6 0 -3.789787 0.394606 1.446311 34 6 0 -4.248095 0.887754 0.080806 35 8 0 -3.305609 0.282693 -0.773075 36 1 0 -4.205852 1.997855 -0.035261 37 1 0 -5.266711 0.510324 -0.177880 38 1 0 -2.934090 0.996335 1.835223 39 1 0 -4.602248 0.374750 2.211290 40 1 0 -1.234119 -1.211851 -1.451936 41 1 0 -1.249265 -2.309516 -0.032905 42 1 0 -0.482550 -0.539040 1.484809 43 1 0 -1.122357 0.694428 0.397156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3736063 0.2146325 0.1568445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1820.5087267001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.27D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 8.79D-07 NBFU= 715 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -962.563781042 A.U. after 20 cycles NFock= 20 Conv=0.78D-08 -V/T= 2.0029 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.02705 -19.02655 -18.84285 -10.16172 -10.13167 Alpha occ. eigenvalues -- -10.12917 -10.06364 -10.05326 -10.04090 -10.03989 Alpha occ. eigenvalues -- -10.03927 -10.03827 -10.03776 -10.03344 -10.03130 Alpha occ. eigenvalues -- -10.03048 -10.03017 -10.02597 -10.02364 -10.02090 Alpha occ. eigenvalues -- -10.02089 -10.01296 -0.99277 -0.89832 -0.76702 Alpha occ. eigenvalues -- -0.75363 -0.72008 -0.69187 -0.63717 -0.63317 Alpha occ. eigenvalues -- -0.62768 -0.62376 -0.61059 -0.60249 -0.53712 Alpha occ. eigenvalues -- -0.53233 -0.49558 -0.48351 -0.47830 -0.47352 Alpha occ. eigenvalues -- -0.45760 -0.42589 -0.41678 -0.40559 -0.39201 Alpha occ. eigenvalues -- -0.37025 -0.36602 -0.34491 -0.33972 -0.32728 Alpha occ. eigenvalues -- -0.32101 -0.31703 -0.31474 -0.31194 -0.30374 Alpha occ. eigenvalues -- -0.29768 -0.29346 -0.28555 -0.28402 -0.27345 Alpha occ. eigenvalues -- -0.26356 -0.25744 -0.25049 -0.24291 -0.24178 Alpha occ. eigenvalues -- -0.22493 -0.22036 -0.21518 -0.21109 -0.20395 Alpha occ. eigenvalues -- -0.18574 -0.17081 -0.15251 -0.14859 -0.13964 Alpha occ. eigenvalues -- -0.13535 -0.12598 -0.11175 -0.02300 -0.02145 Alpha virt. eigenvalues -- 0.08379 0.09285 0.09574 0.10016 0.10655 Alpha virt. eigenvalues -- 0.11424 0.11613 0.11828 0.11910 0.12118 Alpha virt. eigenvalues -- 0.12435 0.12671 0.12930 0.13434 0.13726 Alpha virt. eigenvalues -- 0.14062 0.14398 0.14678 0.15179 0.15857 Alpha virt. eigenvalues -- 0.16040 0.16571 0.16842 0.17206 0.17659 Alpha virt. eigenvalues -- 0.18202 0.18576 0.18639 0.19519 0.19841 Alpha virt. eigenvalues -- 0.19977 0.20827 0.21099 0.21175 0.22064 Alpha virt. eigenvalues -- 0.22657 0.22938 0.23240 0.23619 0.23769 Alpha virt. eigenvalues -- 0.23961 0.24303 0.24709 0.25004 0.25156 Alpha virt. eigenvalues -- 0.25360 0.25492 0.25719 0.26018 0.26481 Alpha virt. eigenvalues -- 0.26681 0.26829 0.27231 0.27549 0.27928 Alpha virt. eigenvalues -- 0.28206 0.28723 0.28749 0.29041 0.29532 Alpha virt. eigenvalues -- 0.29723 0.30186 0.30279 0.30590 0.30737 Alpha virt. eigenvalues -- 0.31148 0.31283 0.31499 0.31703 0.32029 Alpha virt. eigenvalues -- 0.32265 0.32982 0.33296 0.33554 0.33668 Alpha virt. eigenvalues -- 0.33797 0.34202 0.34785 0.34854 0.35013 Alpha virt. eigenvalues -- 0.35406 0.35647 0.36167 0.36530 0.36685 Alpha virt. eigenvalues -- 0.37107 0.37478 0.37755 0.37833 0.38511 Alpha virt. eigenvalues -- 0.38774 0.38851 0.39390 0.39681 0.40330 Alpha virt. eigenvalues -- 0.40807 0.41220 0.41570 0.41710 0.42855 Alpha virt. eigenvalues -- 0.42938 0.43379 0.43664 0.44122 0.44383 Alpha virt. eigenvalues -- 0.44700 0.45404 0.45653 0.46061 0.46402 Alpha virt. eigenvalues -- 0.46909 0.47307 0.47525 0.47839 0.48682 Alpha virt. eigenvalues -- 0.49281 0.49551 0.50122 0.50456 0.50939 Alpha virt. eigenvalues -- 0.51647 0.52845 0.53321 0.54058 0.54667 Alpha virt. eigenvalues -- 0.55878 0.56034 0.57388 0.57884 0.58429 Alpha virt. eigenvalues -- 0.59012 0.59511 0.60364 0.60876 0.61224 Alpha virt. eigenvalues -- 0.61669 0.61841 0.62357 0.62551 0.62995 Alpha virt. eigenvalues -- 0.63488 0.63739 0.64035 0.64702 0.64978 Alpha virt. eigenvalues -- 0.65377 0.65768 0.65903 0.66960 0.68325 Alpha virt. eigenvalues -- 0.68567 0.68944 0.69185 0.69384 0.69941 Alpha virt. eigenvalues -- 0.70618 0.71252 0.71564 0.71856 0.72536 Alpha virt. eigenvalues -- 0.72960 0.73190 0.73625 0.74383 0.74667 Alpha virt. eigenvalues -- 0.75196 0.75824 0.76019 0.76333 0.76577 Alpha virt. eigenvalues -- 0.77067 0.77423 0.77776 0.77966 0.78334 Alpha virt. eigenvalues -- 0.78550 0.78862 0.79156 0.79773 0.80300 Alpha virt. eigenvalues -- 0.80494 0.81139 0.81358 0.81863 0.82771 Alpha virt. eigenvalues -- 0.83659 0.84047 0.84348 0.85160 0.86011 Alpha virt. eigenvalues -- 0.86584 0.87052 0.87469 0.88269 0.88432 Alpha virt. eigenvalues -- 0.88525 0.89377 0.89774 0.89912 0.90927 Alpha virt. eigenvalues -- 0.91285 0.91666 0.91906 0.92282 0.93052 Alpha virt. eigenvalues -- 0.93522 0.94283 0.95248 0.95544 0.95731 Alpha virt. eigenvalues -- 0.96003 0.96313 0.96826 0.97055 0.97680 Alpha virt. eigenvalues -- 0.97885 0.98131 0.98451 0.99204 0.99610 Alpha virt. eigenvalues -- 1.00829 1.00926 1.01647 1.02508 1.03338 Alpha virt. eigenvalues -- 1.04350 1.04899 1.06241 1.06899 1.07951 Alpha virt. eigenvalues -- 1.08025 1.08975 1.09967 1.10798 1.12004 Alpha virt. eigenvalues -- 1.12604 1.13052 1.13558 1.14841 1.15589 Alpha virt. eigenvalues -- 1.15973 1.16797 1.17369 1.18178 1.18640 Alpha virt. eigenvalues -- 1.19544 1.20572 1.21623 1.22755 1.23214 Alpha virt. eigenvalues -- 1.24164 1.25269 1.27090 1.27248 1.28259 Alpha virt. eigenvalues -- 1.28526 1.28923 1.30639 1.31124 1.31957 Alpha virt. eigenvalues -- 1.32576 1.33137 1.33833 1.34034 1.34901 Alpha virt. eigenvalues -- 1.35693 1.36274 1.36713 1.37947 1.38530 Alpha virt. eigenvalues -- 1.38876 1.39448 1.40183 1.40560 1.41807 Alpha virt. eigenvalues -- 1.42199 1.43165 1.43375 1.43725 1.44706 Alpha virt. eigenvalues -- 1.46608 1.46807 1.47447 1.47730 1.48334 Alpha virt. eigenvalues -- 1.48461 1.49083 1.50040 1.50229 1.50495 Alpha virt. eigenvalues -- 1.51197 1.51479 1.52455 1.53175 1.54113 Alpha virt. eigenvalues -- 1.54206 1.55371 1.56186 1.56659 1.57041 Alpha virt. eigenvalues -- 1.57362 1.58246 1.58785 1.58979 1.60945 Alpha virt. eigenvalues -- 1.61280 1.62716 1.62887 1.63724 1.64440 Alpha virt. eigenvalues -- 1.65789 1.65893 1.67469 1.69175 1.69913 Alpha virt. eigenvalues -- 1.70717 1.71438 1.72724 1.74392 1.75011 Alpha virt. eigenvalues -- 1.75838 1.76327 1.76984 1.78362 1.79163 Alpha virt. eigenvalues -- 1.79698 1.80394 1.81794 1.82195 1.83473 Alpha virt. eigenvalues -- 1.85311 1.85956 1.86378 1.87829 1.88722 Alpha virt. eigenvalues -- 1.89924 1.91963 1.92169 1.93170 1.93347 Alpha virt. eigenvalues -- 1.93770 1.95671 1.96034 1.97247 1.97391 Alpha virt. eigenvalues -- 1.98396 1.99299 2.00432 2.03098 2.03609 Alpha virt. eigenvalues -- 2.05339 2.06596 2.08155 2.08949 2.09406 Alpha virt. eigenvalues -- 2.12060 2.12628 2.12906 2.13851 2.15094 Alpha virt. eigenvalues -- 2.15816 2.18314 2.19853 2.22592 2.25263 Alpha virt. eigenvalues -- 2.26994 2.27714 2.29436 2.29860 2.32356 Alpha virt. eigenvalues -- 2.32764 2.33587 2.33969 2.35148 2.35749 Alpha virt. eigenvalues -- 2.36364 2.36983 2.37739 2.39337 2.40534 Alpha virt. eigenvalues -- 2.41967 2.42761 2.44689 2.44916 2.46483 Alpha virt. eigenvalues -- 2.47579 2.48354 2.49321 2.50745 2.51072 Alpha virt. eigenvalues -- 2.51487 2.52158 2.52813 2.56293 2.57765 Alpha virt. eigenvalues -- 2.58367 2.60800 2.61149 2.61779 2.63538 Alpha virt. eigenvalues -- 2.65504 2.68213 2.70729 2.73643 2.75113 Alpha virt. eigenvalues -- 2.75502 2.77917 2.79949 2.81017 2.81602 Alpha virt. eigenvalues -- 2.82612 2.82910 2.83984 2.85166 2.86240 Alpha virt. eigenvalues -- 2.87461 2.88097 2.88431 2.88946 2.89414 Alpha virt. eigenvalues -- 2.90333 2.91737 2.92515 2.94114 2.96717 Alpha virt. eigenvalues -- 2.97778 2.98669 2.99279 2.99600 2.99847 Alpha virt. eigenvalues -- 3.00959 3.01651 3.03092 3.04281 3.05043 Alpha virt. eigenvalues -- 3.06117 3.06773 3.08671 3.08925 3.09532 Alpha virt. eigenvalues -- 3.13184 3.14106 3.15707 3.15956 3.16609 Alpha virt. eigenvalues -- 3.21047 3.22279 3.23954 3.24221 3.26121 Alpha virt. eigenvalues -- 3.27211 3.28983 3.30085 3.30555 3.31754 Alpha virt. eigenvalues -- 3.32378 3.32656 3.33323 3.33907 3.34403 Alpha virt. eigenvalues -- 3.35532 3.36058 3.37467 3.38593 3.39472 Alpha virt. eigenvalues -- 3.40213 3.41116 3.41918 3.42180 3.43489 Alpha virt. eigenvalues -- 3.44036 3.44601 3.45061 3.46243 3.46900 Alpha virt. eigenvalues -- 3.47231 3.48514 3.49164 3.51300 3.51502 Alpha virt. eigenvalues -- 3.53037 3.53928 3.55054 3.57197 3.57476 Alpha virt. eigenvalues -- 3.58207 3.59713 3.60261 3.60721 3.61186 Alpha virt. eigenvalues -- 3.63065 3.63740 3.64458 3.64891 3.65564 Alpha virt. eigenvalues -- 3.66185 3.67598 3.68264 3.69203 3.70304 Alpha virt. eigenvalues -- 3.71454 3.72088 3.72496 3.73627 3.74553 Alpha virt. eigenvalues -- 3.75587 3.76030 3.76576 3.76925 3.77803 Alpha virt. eigenvalues -- 3.78369 3.78960 3.79095 3.79842 3.81047 Alpha virt. eigenvalues -- 3.82371 3.83400 3.84708 3.85041 3.85925 Alpha virt. eigenvalues -- 3.86602 3.87421 3.87600 3.88006 3.90327 Alpha virt. eigenvalues -- 3.90883 3.91642 3.92575 3.92861 3.93790 Alpha virt. eigenvalues -- 3.93968 3.94200 3.97781 3.98233 3.98945 Alpha virt. eigenvalues -- 4.00266 4.00530 4.01681 4.03018 4.04779 Alpha virt. eigenvalues -- 4.05669 4.05872 4.06969 4.07691 4.09188 Alpha virt. eigenvalues -- 4.09793 4.10858 4.11165 4.12643 4.12922 Alpha virt. eigenvalues -- 4.14193 4.14696 4.16293 4.17285 4.19712 Alpha virt. eigenvalues -- 4.20394 4.23134 4.24273 4.24995 4.26352 Alpha virt. eigenvalues -- 4.28214 4.28989 4.30614 4.32929 4.33650 Alpha virt. eigenvalues -- 4.34250 4.36711 4.39178 4.39790 4.40982 Alpha virt. eigenvalues -- 4.45241 4.49358 4.55244 4.57081 4.58563 Alpha virt. eigenvalues -- 4.64296 4.69743 4.73907 4.75099 4.79526 Alpha virt. eigenvalues -- 4.82174 4.88884 4.92827 5.08282 5.08874 Alpha virt. eigenvalues -- 5.11588 5.24484 5.32757 5.36873 5.55224 Alpha virt. eigenvalues -- 5.57857 5.59965 5.64263 5.65006 5.65863 Alpha virt. eigenvalues -- 5.69632 5.81952 5.95521 7.10102 7.17522 Alpha virt. eigenvalues -- 7.20024 7.21589 7.23568 7.25185 7.26536 Alpha virt. eigenvalues -- 7.30948 7.33268 7.40664 7.41666 7.49330 Alpha virt. eigenvalues -- 7.62366 7.63226 7.68017 23.79262 23.80072 Alpha virt. eigenvalues -- 23.97249 24.00923 24.07661 24.11339 24.18554 Alpha virt. eigenvalues -- 24.19914 24.21877 24.27784 24.28117 24.30188 Alpha virt. eigenvalues -- 24.31466 24.35014 24.37362 24.38430 24.39413 Alpha virt. eigenvalues -- 24.49546 24.53683 50.15067 50.21717 50.34166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 19.659534 -0.371996 -0.352129 -0.964679 -0.183566 1.239003 2 C -0.371996 15.542766 0.862251 -2.394228 -2.613377 3.874633 3 O -0.352129 0.862251 8.638756 -0.625597 -0.108787 0.483266 4 C -0.964679 -2.394228 -0.625597 13.252091 0.988731 -3.961689 5 C -0.183566 -2.613377 -0.108787 0.988731 11.890730 -6.351647 6 C 1.239003 3.874633 0.483266 -3.961689 -6.351647 15.436247 7 C -0.363276 -1.930540 -0.012298 -0.674691 1.479589 -1.790264 8 C 0.263043 1.659138 -0.012628 0.025056 -2.127950 2.467128 9 C -1.348263 -5.980588 -0.144750 3.192521 2.675793 -5.886052 10 H 0.030611 0.023324 0.000581 -0.015647 0.006785 0.021371 11 H 0.001695 0.006309 0.000072 0.025187 -0.006189 0.011327 12 H 0.000311 0.003642 0.000066 0.003022 -0.015552 -0.025436 13 H -0.000317 0.011037 0.000382 0.008748 -0.128993 0.504698 14 H 0.000997 0.055204 -0.000235 -0.027263 0.346616 -0.043648 15 C -5.838936 0.099097 -0.279665 -2.308598 -0.009269 0.347146 16 C -0.384536 -0.395870 -0.013905 -0.133577 0.274968 0.107653 17 H -0.023964 -0.049901 -0.004498 0.036558 0.008249 -0.001357 18 C 0.180442 -0.165852 0.106274 -0.355606 0.319144 0.022921 19 C -0.553528 -0.843118 0.011069 0.204025 -0.031219 -0.063416 20 C 1.024068 0.467947 0.016433 0.125201 -0.023793 0.033628 21 C -2.530793 -1.656945 0.041912 0.366127 -0.213489 -0.286450 22 H -0.055940 -0.016340 0.000447 0.018291 -0.004666 -0.001895 23 H -0.000728 0.003585 0.000055 0.001392 -0.000042 -0.000012 24 H 0.001352 0.003732 0.000003 -0.000264 -0.000073 0.000004 25 H 0.000032 -0.004168 0.000021 0.002357 -0.000200 -0.000235 26 C -5.545069 -0.636013 0.239880 -1.859668 -0.062393 0.482353 27 C 1.388945 -0.262426 -0.163701 0.647358 0.028829 -0.183112 28 C -0.411471 -0.097344 0.040511 0.059931 0.008957 -0.011409 29 H 0.012619 -0.000170 -0.000043 0.000472 -0.000004 -0.000037 30 H -0.008398 -0.001076 -0.000459 0.000456 0.000123 0.000005 31 H -0.009323 0.002479 -0.000050 0.000008 0.000101 0.000019 32 O 0.025294 0.050155 -0.003878 -0.007507 0.006761 0.004026 33 C 0.007650 -0.135176 -0.008349 0.059285 -0.007357 -0.053020 34 C 0.222320 0.207921 0.006938 -0.156198 -0.005212 0.106827 35 O 0.057706 0.001040 0.003273 0.016306 0.011047 -0.009990 36 H -0.020060 0.006559 -0.000017 -0.001619 -0.000654 -0.000046 37 H 0.005925 -0.010099 0.000073 0.001511 0.001076 -0.000366 38 H -0.057397 -0.018694 0.000102 0.000098 -0.001041 -0.003117 39 H 0.026114 0.003531 0.000006 -0.000567 0.000537 0.000497 40 H -0.117767 0.031940 -0.018535 0.076367 -0.012954 -0.012612 41 H 0.030255 -0.041155 0.011923 -0.042082 -0.006714 0.000197 42 H 0.128878 -0.013482 0.013447 0.026641 -0.007503 -0.016855 43 H 0.500207 -0.087295 -0.005718 0.048492 0.002729 -0.042944 7 8 9 10 11 12 1 C -0.363276 0.263043 -1.348263 0.030611 0.001695 0.000311 2 C -1.930540 1.659138 -5.980588 0.023324 0.006309 0.003642 3 O -0.012298 -0.012628 -0.144750 0.000581 0.000072 0.000066 4 C -0.674691 0.025056 3.192521 -0.015647 0.025187 0.003022 5 C 1.479589 -2.127950 2.675793 0.006785 -0.006189 -0.015552 6 C -1.790264 2.467128 -5.886052 0.021371 0.011327 -0.025436 7 C 7.512143 -1.317464 3.011167 0.003179 -0.080827 0.399494 8 C -1.317464 9.837622 -4.393862 -0.169089 0.391809 -0.041588 9 C 3.011167 -4.393862 16.303597 0.397293 -0.028073 -0.001706 10 H 0.003179 -0.169089 0.397293 0.622976 -0.008404 -0.000555 11 H -0.080827 0.391809 -0.028073 -0.008404 0.655964 -0.009730 12 H 0.399494 -0.041588 -0.001706 -0.000555 -0.009730 0.661007 13 H -0.082284 0.026722 -0.019988 0.000179 -0.000545 -0.009723 14 H 0.015956 -0.003427 -0.018791 -0.000287 0.000124 -0.000462 15 C -0.244595 0.111163 -1.923789 0.018192 -0.000638 0.000113 16 C 0.094515 -0.082714 -0.031087 0.008603 0.001075 -0.000550 17 H 0.002138 -0.000164 0.002424 -0.000338 -0.000011 0.000001 18 C 0.109018 -0.125801 0.345212 0.006219 0.001085 -0.000217 19 C 0.028694 -0.037507 0.236642 -0.004951 -0.000072 -0.000018 20 C -0.024031 -0.002559 -0.059095 -0.000636 -0.000313 0.000024 21 C 0.066024 -0.080747 0.634650 -0.006746 -0.000533 -0.000029 22 H 0.000510 -0.000225 0.009332 -0.000477 -0.000001 -0.000000 23 H -0.000001 0.000000 0.000089 -0.000040 -0.000000 0.000000 24 H -0.000013 -0.000075 -0.000462 0.000008 -0.000000 0.000000 25 H -0.000049 -0.000488 0.000686 -0.000014 0.000000 -0.000000 26 C -0.106791 -0.090965 -0.984346 0.003410 0.000277 0.000032 27 C 0.047933 -0.083916 0.240019 -0.000346 -0.000027 -0.000063 28 C 0.003320 -0.007829 0.029617 -0.000028 -0.000003 -0.000002 29 H 0.000008 0.000001 0.000135 -0.000000 0.000000 -0.000000 30 H 0.000013 -0.000035 0.000040 -0.000000 0.000000 -0.000000 31 H 0.000001 -0.000003 -0.000087 0.000000 0.000000 -0.000000 32 O -0.000723 0.002993 -0.004524 0.000013 0.000000 0.000000 33 C 0.001676 0.003798 0.050187 -0.000159 0.000009 -0.000011 34 C -0.008683 0.015418 -0.080384 0.000164 -0.000002 0.000018 35 O -0.000654 0.002390 0.009241 -0.000002 0.000001 0.000000 36 H 0.000267 -0.000117 0.000097 -0.000000 0.000000 -0.000000 37 H 0.000043 -0.000052 0.000689 -0.000000 -0.000000 -0.000000 38 H 0.000781 -0.002186 0.003901 0.000024 0.000001 0.000000 39 H -0.000024 0.000024 -0.000518 -0.000000 0.000000 0.000000 40 H 0.001450 -0.001537 0.014577 -0.000028 -0.000000 -0.000000 41 H -0.000845 0.003758 -0.003238 0.000041 -0.000000 0.000000 42 H 0.004897 -0.011289 0.068351 -0.000835 -0.000000 -0.000001 43 H 0.007789 0.007329 0.026528 0.000542 0.000036 -0.000017 13 14 15 16 17 18 1 C -0.000317 0.000997 -5.838936 -0.384536 -0.023964 0.180442 2 C 0.011037 0.055204 0.099097 -0.395870 -0.049901 -0.165852 3 O 0.000382 -0.000235 -0.279665 -0.013905 -0.004498 0.106274 4 C 0.008748 -0.027263 -2.308598 -0.133577 0.036558 -0.355606 5 C -0.128993 0.346616 -0.009269 0.274968 0.008249 0.319144 6 C 0.504698 -0.043648 0.347146 0.107653 -0.001357 0.022921 7 C -0.082284 0.015956 -0.244595 0.094515 0.002138 0.109018 8 C 0.026722 -0.003427 0.111163 -0.082714 -0.000164 -0.125801 9 C -0.019988 -0.018791 -1.923789 -0.031087 0.002424 0.345212 10 H 0.000179 -0.000287 0.018192 0.008603 -0.000338 0.006219 11 H -0.000545 0.000124 -0.000638 0.001075 -0.000011 0.001085 12 H -0.009723 -0.000462 0.000113 -0.000550 0.000001 -0.000217 13 H 0.650663 -0.007830 0.002057 0.000736 -0.000023 0.000184 14 H -0.007830 0.519822 0.020190 -0.007965 -0.000083 -0.001253 15 C 0.002057 0.020190 13.223467 1.337867 0.037645 -2.135280 16 C 0.000736 -0.007965 1.337867 8.202554 0.404234 -1.443555 17 H -0.000023 -0.000083 0.037645 0.404234 0.577804 -0.106976 18 C 0.000184 -0.001253 -2.135280 -1.443555 -0.106976 10.236551 19 C -0.000009 -0.000256 -0.095109 -0.427983 0.023482 0.466182 20 C -0.000025 -0.000230 -1.288009 -0.078916 0.001169 -1.098568 21 C -0.000380 0.000649 2.114636 -0.875004 0.012483 -0.158385 22 H -0.000000 -0.000008 -0.047248 0.008388 -0.000517 0.000192 23 H -0.000000 -0.000000 0.021186 -0.003442 0.000126 0.009544 24 H 0.000000 0.000000 -0.000675 -0.004190 -0.000515 -0.039104 25 H -0.000000 -0.000001 0.014452 -0.062364 -0.009248 0.423398 26 C 0.000140 0.022922 2.574987 -0.320760 -0.004989 -0.248387 27 C 0.000023 -0.003114 -0.649442 0.088681 -0.000003 0.050701 28 C -0.000008 0.000574 -0.058702 -0.045503 -0.000051 -0.015350 29 H 0.000000 0.000000 -0.000707 0.000046 0.000000 0.000007 30 H -0.000000 -0.000004 -0.001953 -0.000045 -0.000000 -0.000044 31 H -0.000000 0.000000 0.002327 0.000035 -0.000000 0.000016 32 O 0.000000 -0.000062 0.043417 0.009169 -0.000001 0.001905 33 C -0.000094 -0.000047 -0.098613 -0.008586 -0.000002 -0.002414 34 C 0.000242 -0.000561 0.119942 0.015651 0.000017 0.003175 35 O -0.000005 -0.000818 0.014654 0.005064 0.000005 0.000990 36 H -0.000002 0.000014 0.001049 -0.000007 -0.000000 -0.000002 37 H -0.000000 -0.000002 -0.001181 -0.000100 0.000000 -0.000006 38 H 0.000001 -0.000002 -0.003526 -0.000276 -0.000000 -0.000056 39 H 0.000000 0.000001 0.001637 0.000073 0.000000 0.000010 40 H -0.000001 -0.000165 0.007760 0.003304 0.000024 0.000288 41 H 0.000000 0.000043 0.021738 -0.012730 0.000001 -0.002939 42 H -0.000002 -0.000175 0.012193 0.006162 0.000105 -0.005863 43 H 0.000079 0.001017 -0.025940 -0.002516 -0.000083 0.001751 19 20 21 22 23 24 1 C -0.553528 1.024068 -2.530793 -0.055940 -0.000728 0.001352 2 C -0.843118 0.467947 -1.656945 -0.016340 0.003585 0.003732 3 O 0.011069 0.016433 0.041912 0.000447 0.000055 0.000003 4 C 0.204025 0.125201 0.366127 0.018291 0.001392 -0.000264 5 C -0.031219 -0.023793 -0.213489 -0.004666 -0.000042 -0.000073 6 C -0.063416 0.033628 -0.286450 -0.001895 -0.000012 0.000004 7 C 0.028694 -0.024031 0.066024 0.000510 -0.000001 -0.000013 8 C -0.037507 -0.002559 -0.080747 -0.000225 0.000000 -0.000075 9 C 0.236642 -0.059095 0.634650 0.009332 0.000089 -0.000462 10 H -0.004951 -0.000636 -0.006746 -0.000477 -0.000040 0.000008 11 H -0.000072 -0.000313 -0.000533 -0.000001 -0.000000 -0.000000 12 H -0.000018 0.000024 -0.000029 -0.000000 0.000000 0.000000 13 H -0.000009 -0.000025 -0.000380 -0.000000 -0.000000 0.000000 14 H -0.000256 -0.000230 0.000649 -0.000008 -0.000000 0.000000 15 C -0.095109 -1.288009 2.114636 -0.047248 0.021186 -0.000675 16 C -0.427983 -0.078916 -0.875004 0.008388 -0.003442 -0.004190 17 H 0.023482 0.001169 0.012483 -0.000517 0.000126 -0.000515 18 C 0.466182 -1.098568 -0.158385 0.000192 0.009544 -0.039104 19 C 6.067169 0.487812 0.331552 0.040227 -0.072400 0.387817 20 C 0.487812 7.996420 -1.488223 -0.070175 0.388635 -0.036436 21 C 0.331552 -1.488223 8.782406 0.424766 -0.023082 0.011287 22 H 0.040227 -0.070175 0.424766 0.629089 -0.009512 -0.000691 23 H -0.072400 0.388635 -0.023082 -0.009512 0.653496 -0.009805 24 H 0.387817 -0.036436 0.011287 -0.000691 -0.009805 0.659504 25 H -0.061613 0.010343 0.002809 0.000168 -0.000594 -0.010085 26 C 0.114274 -0.175154 0.976802 0.007236 0.000650 -0.000265 27 C -0.025367 0.023126 -0.238554 0.001494 0.000023 0.000014 28 C 0.003071 0.028682 0.076188 0.001784 -0.000020 -0.000001 29 H -0.000004 0.000012 -0.000064 0.000000 -0.000000 0.000000 30 H 0.000013 0.000193 0.000934 -0.000003 0.000000 -0.000000 31 H 0.000009 -0.000468 -0.001108 -0.000000 0.000000 0.000000 32 O -0.000662 -0.008725 -0.030387 0.000020 0.000001 0.000000 33 C 0.000454 0.007825 0.018769 -0.000017 0.000007 0.000000 34 C -0.000725 -0.007246 -0.022699 -0.000249 -0.000002 -0.000000 35 O -0.000031 -0.002385 -0.003258 0.000058 -0.000000 -0.000000 36 H 0.000003 -0.000019 -0.000004 0.000000 0.000000 -0.000000 37 H -0.000000 0.000036 0.000308 -0.000000 0.000000 0.000000 38 H 0.000043 0.000154 0.002167 -0.000019 0.000000 -0.000000 39 H -0.000004 -0.000101 -0.000666 0.000001 -0.000000 0.000000 40 H 0.000848 -0.003068 0.007752 -0.000050 0.000001 -0.000000 41 H -0.001828 0.000768 0.001155 0.002140 -0.000084 0.000000 42 H 0.009788 0.018293 0.101844 -0.000248 0.000084 -0.000003 43 H -0.000727 -0.003310 -0.016480 0.000444 -0.000005 -0.000000 25 26 27 28 29 30 1 C 0.000032 -5.545069 1.388945 -0.411471 0.012619 -0.008398 2 C -0.004168 -0.636013 -0.262426 -0.097344 -0.000170 -0.001076 3 O 0.000021 0.239880 -0.163701 0.040511 -0.000043 -0.000459 4 C 0.002357 -1.859668 0.647358 0.059931 0.000472 0.000456 5 C -0.000200 -0.062393 0.028829 0.008957 -0.000004 0.000123 6 C -0.000235 0.482353 -0.183112 -0.011409 -0.000037 0.000005 7 C -0.000049 -0.106791 0.047933 0.003320 0.000008 0.000013 8 C -0.000488 -0.090965 -0.083916 -0.007829 0.000001 -0.000035 9 C 0.000686 -0.984346 0.240019 0.029617 0.000135 0.000040 10 H -0.000014 0.003410 -0.000346 -0.000028 -0.000000 -0.000000 11 H 0.000000 0.000277 -0.000027 -0.000003 0.000000 0.000000 12 H -0.000000 0.000032 -0.000063 -0.000002 -0.000000 -0.000000 13 H -0.000000 0.000140 0.000023 -0.000008 0.000000 -0.000000 14 H -0.000001 0.022922 -0.003114 0.000574 0.000000 -0.000004 15 C 0.014452 2.574987 -0.649442 -0.058702 -0.000707 -0.001953 16 C -0.062364 -0.320760 0.088681 -0.045503 0.000046 -0.000045 17 H -0.009248 -0.004989 -0.000003 -0.000051 0.000000 -0.000000 18 C 0.423398 -0.248387 0.050701 -0.015350 0.000007 -0.000044 19 C -0.061613 0.114274 -0.025367 0.003071 -0.000004 0.000013 20 C 0.010343 -0.175154 0.023126 0.028682 0.000012 0.000193 21 C 0.002809 0.976802 -0.238554 0.076188 -0.000064 0.000934 22 H 0.000168 0.007236 0.001494 0.001784 0.000000 -0.000003 23 H -0.000594 0.000650 0.000023 -0.000020 -0.000000 0.000000 24 H -0.010085 -0.000265 0.000014 -0.000001 0.000000 -0.000000 25 H 0.651238 -0.000198 -0.000009 0.000001 0.000000 0.000000 26 C -0.000198 15.871367 -3.503770 -0.259705 0.048579 0.001467 27 C -0.000009 -3.503770 10.012464 -1.153330 -0.080537 -0.099915 28 C 0.000001 -0.259705 -1.153330 7.719308 0.389547 0.474454 29 H 0.000000 0.048579 -0.080537 0.389547 0.608700 -0.029736 30 H 0.000000 0.001467 -0.099915 0.474454 -0.029736 0.548176 31 H -0.000000 -0.002699 0.034868 0.335580 -0.030375 -0.031306 32 O 0.000000 -0.120089 0.224726 -0.121278 -0.005676 0.010553 33 C 0.000001 0.303624 -0.320419 -0.037387 -0.000924 0.002701 34 C -0.000000 -0.340175 -0.454972 -0.218841 -0.001080 -0.001324 35 O 0.000000 -0.309691 0.588632 -0.251718 -0.006489 -0.006723 36 H -0.000000 0.054905 -0.024741 -0.014541 -0.000012 -0.000065 37 H 0.000000 -0.008040 -0.038090 0.079195 0.001102 0.000862 38 H 0.000000 0.140969 -0.047203 -0.020994 -0.000051 0.000091 39 H -0.000000 -0.035289 -0.014765 0.006355 0.000056 -0.000025 40 H 0.000000 0.414908 -0.041534 -0.006162 -0.000206 0.001284 41 H -0.000001 0.402592 -0.083573 0.022588 0.000124 0.000717 42 H 0.000001 0.039176 -0.044985 -0.001655 0.000005 -0.000003 43 H -0.000001 -0.122423 0.053115 0.011132 -0.000052 0.000056 31 32 33 34 35 36 1 C -0.009323 0.025294 0.007650 0.222320 0.057706 -0.020060 2 C 0.002479 0.050155 -0.135176 0.207921 0.001040 0.006559 3 O -0.000050 -0.003878 -0.008349 0.006938 0.003273 -0.000017 4 C 0.000008 -0.007507 0.059285 -0.156198 0.016306 -0.001619 5 C 0.000101 0.006761 -0.007357 -0.005212 0.011047 -0.000654 6 C 0.000019 0.004026 -0.053020 0.106827 -0.009990 -0.000046 7 C 0.000001 -0.000723 0.001676 -0.008683 -0.000654 0.000267 8 C -0.000003 0.002993 0.003798 0.015418 0.002390 -0.000117 9 C -0.000087 -0.004524 0.050187 -0.080384 0.009241 0.000097 10 H 0.000000 0.000013 -0.000159 0.000164 -0.000002 -0.000000 11 H 0.000000 0.000000 0.000009 -0.000002 0.000001 0.000000 12 H -0.000000 0.000000 -0.000011 0.000018 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000094 0.000242 -0.000005 -0.000002 14 H 0.000000 -0.000062 -0.000047 -0.000561 -0.000818 0.000014 15 C 0.002327 0.043417 -0.098613 0.119942 0.014654 0.001049 16 C 0.000035 0.009169 -0.008586 0.015651 0.005064 -0.000007 17 H -0.000000 -0.000001 -0.000002 0.000017 0.000005 -0.000000 18 C 0.000016 0.001905 -0.002414 0.003175 0.000990 -0.000002 19 C 0.000009 -0.000662 0.000454 -0.000725 -0.000031 0.000003 20 C -0.000468 -0.008725 0.007825 -0.007246 -0.002385 -0.000019 21 C -0.001108 -0.030387 0.018769 -0.022699 -0.003258 -0.000004 22 H -0.000000 0.000020 -0.000017 -0.000249 0.000058 0.000000 23 H 0.000000 0.000001 0.000007 -0.000002 -0.000000 0.000000 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 26 C -0.002699 -0.120089 0.303624 -0.340175 -0.309691 0.054905 27 C 0.034868 0.224726 -0.320419 -0.454972 0.588632 -0.024741 28 C 0.335580 -0.121278 -0.037387 -0.218841 -0.251718 -0.014541 29 H -0.030375 -0.005676 -0.000924 -0.001080 -0.006489 -0.000012 30 H -0.031306 0.010553 0.002701 -0.001324 -0.006723 -0.000065 31 H 0.564564 0.000012 0.000416 0.001630 0.011955 0.000063 32 O 0.000012 8.145770 0.249721 -0.067941 -0.017682 0.009993 33 C 0.000416 0.249721 5.548372 -0.283317 -0.095280 -0.019378 34 C 0.001630 -0.067941 -0.283317 5.871844 0.276822 0.384556 35 O 0.011955 -0.017682 -0.095280 0.276822 8.045684 -0.036297 36 H 0.000063 0.009993 -0.019378 0.384556 -0.036297 0.607386 37 H -0.000634 -0.008977 -0.067750 0.438328 -0.098315 -0.052382 38 H 0.000091 -0.060868 0.490316 -0.090388 -0.014462 -0.003638 39 H -0.000103 -0.041536 0.334187 0.031872 0.012960 0.003907 40 H 0.000458 0.010526 -0.007793 0.011344 -0.003307 -0.000094 41 H -0.001220 -0.012043 0.000555 -0.001463 0.009218 0.000008 42 H -0.000009 0.002387 -0.007020 0.006829 0.001091 -0.000011 43 H 0.000018 -0.005839 -0.016844 -0.019105 0.002024 0.000720 37 38 39 40 41 42 1 C 0.005925 -0.057397 0.026114 -0.117767 0.030255 0.128878 2 C -0.010099 -0.018694 0.003531 0.031940 -0.041155 -0.013482 3 O 0.000073 0.000102 0.000006 -0.018535 0.011923 0.013447 4 C 0.001511 0.000098 -0.000567 0.076367 -0.042082 0.026641 5 C 0.001076 -0.001041 0.000537 -0.012954 -0.006714 -0.007503 6 C -0.000366 -0.003117 0.000497 -0.012612 0.000197 -0.016855 7 C 0.000043 0.000781 -0.000024 0.001450 -0.000845 0.004897 8 C -0.000052 -0.002186 0.000024 -0.001537 0.003758 -0.011289 9 C 0.000689 0.003901 -0.000518 0.014577 -0.003238 0.068351 10 H -0.000000 0.000024 -0.000000 -0.000028 0.000041 -0.000835 11 H -0.000000 0.000001 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 13 H -0.000000 0.000001 0.000000 -0.000001 0.000000 -0.000002 14 H -0.000002 -0.000002 0.000001 -0.000165 0.000043 -0.000175 15 C -0.001181 -0.003526 0.001637 0.007760 0.021738 0.012193 16 C -0.000100 -0.000276 0.000073 0.003304 -0.012730 0.006162 17 H 0.000000 -0.000000 0.000000 0.000024 0.000001 0.000105 18 C -0.000006 -0.000056 0.000010 0.000288 -0.002939 -0.005863 19 C -0.000000 0.000043 -0.000004 0.000848 -0.001828 0.009788 20 C 0.000036 0.000154 -0.000101 -0.003068 0.000768 0.018293 21 C 0.000308 0.002167 -0.000666 0.007752 0.001155 0.101844 22 H -0.000000 -0.000019 0.000001 -0.000050 0.002140 -0.000248 23 H 0.000000 0.000000 -0.000000 0.000001 -0.000084 0.000084 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 25 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000001 26 C -0.008040 0.140969 -0.035289 0.414908 0.402592 0.039176 27 C -0.038090 -0.047203 -0.014765 -0.041534 -0.083573 -0.044985 28 C 0.079195 -0.020994 0.006355 -0.006162 0.022588 -0.001655 29 H 0.001102 -0.000051 0.000056 -0.000206 0.000124 0.000005 30 H 0.000862 0.000091 -0.000025 0.001284 0.000717 -0.000003 31 H -0.000634 0.000091 -0.000103 0.000458 -0.001220 -0.000009 32 O -0.008977 -0.060868 -0.041536 0.010526 -0.012043 0.002387 33 C -0.067750 0.490316 0.334187 -0.007793 0.000555 -0.007020 34 C 0.438328 -0.090388 0.031872 0.011344 -0.001463 0.006829 35 O -0.098315 -0.014462 0.012960 -0.003307 0.009218 0.001091 36 H -0.052382 -0.003638 0.003907 -0.000094 0.000008 -0.000011 37 H 0.672347 0.006371 -0.008000 0.000018 0.000095 0.000046 38 H 0.006371 0.613705 -0.056075 -0.000206 -0.000312 0.001918 39 H -0.008000 -0.056075 0.651990 0.000071 0.000089 0.000017 40 H 0.000018 -0.000206 0.000071 0.469483 -0.043941 0.005322 41 H 0.000095 -0.000312 0.000089 -0.043941 0.666112 -0.014412 42 H 0.000046 0.001918 0.000017 0.005322 -0.014412 0.655754 43 H 0.000469 0.000045 0.000627 -0.002017 0.011483 -0.049351 43 1 C 0.500207 2 C -0.087295 3 O -0.005718 4 C 0.048492 5 C 0.002729 6 C -0.042944 7 C 0.007789 8 C 0.007329 9 C 0.026528 10 H 0.000542 11 H 0.000036 12 H -0.000017 13 H 0.000079 14 H 0.001017 15 C -0.025940 16 C -0.002516 17 H -0.000083 18 C 0.001751 19 C -0.000727 20 C -0.003310 21 C -0.016480 22 H 0.000444 23 H -0.000005 24 H -0.000000 25 H -0.000001 26 C -0.122423 27 C 0.053115 28 C 0.011132 29 H -0.000052 30 H 0.000056 31 H 0.000018 32 O -0.005839 33 C -0.016844 34 C -0.019105 35 O 0.002024 36 H 0.000720 37 H 0.000469 38 H 0.000045 39 H 0.000627 40 H -0.002017 41 H 0.011483 42 H -0.049351 43 H 0.628184 Mulliken charges: 1 1 C 0.335135 2 C 0.809564 3 O -0.722498 4 C 0.343247 5 C -0.128123 6 C -0.397337 7 C -0.152550 8 C -0.223177 9 C -0.343188 10 H 0.065064 11 H 0.040398 12 H 0.037929 13 H 0.044338 14 H 0.132562 15 C 0.864962 16 C -0.232596 17 H 0.096261 18 C -0.379551 19 C -0.192625 20 C -0.259284 21 C -0.341192 22 H 0.063695 23 H 0.040892 24 H 0.038933 25 H 0.043760 26 C -0.963673 27 C 0.086960 28 C -0.557463 29 H 0.094752 30 H 0.138972 31 H 0.122734 32 O -0.279044 33 C 0.090407 34 C 0.038709 35 O -0.213050 36 H 0.104181 37 H 0.085499 38 H 0.119728 39 H 0.083112 40 H 0.214256 41 H 0.082979 42 H 0.070473 43 H 0.095850 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501458 2 C 0.809564 3 O -0.722498 4 C 0.343247 5 C 0.004440 6 C -0.352999 7 C -0.114621 8 C -0.182780 9 C -0.278124 15 C 0.864962 16 C -0.136336 18 C -0.335791 19 C -0.153691 20 C -0.218392 21 C -0.277497 26 C -0.666438 27 C 0.086960 28 C -0.201005 32 O -0.279044 33 C 0.293246 34 C 0.228389 35 O -0.213050 Electronic spatial extent (au): = 7191.0649 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7318 Y= 0.8725 Z= 4.4571 Tot= 5.8782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.6436 YY= -151.7589 ZZ= -150.6996 XY= -3.5279 XZ= 0.6758 YZ= -0.5880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2762 YY= 0.6085 ZZ= 1.6678 XY= -3.5279 XZ= 0.6758 YZ= -0.5880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.8332 YYY= -17.7446 ZZZ= 18.4061 XYY= -43.6114 XXY= 29.4242 XXZ= -5.3979 XZZ= -16.3520 YZZ= 6.3879 YYZ= -3.1307 XYZ= -9.4846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6175.1355 YYYY= -3555.7221 ZZZZ= -914.6414 XXXY= -73.0117 XXXZ= -87.1874 YYYX= -15.4638 YYYZ= -51.6331 ZZZX= 1.6256 ZZZY= -8.3405 XXYY= -1683.4907 XXZZ= -1185.8237 YYZZ= -724.3406 XXYZ= 42.1696 YYXZ= 25.5977 ZZXY= 5.9767 N-N= 1.820508726700D+03 E-N=-5.906377422651D+03 KE= 9.597968425215D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002556343 0.006342614 -0.014093993 2 6 0.080105716 0.004624194 0.022803760 3 8 -0.047620919 -0.007509023 -0.003105125 4 6 0.010958881 -0.045830691 -0.013774468 5 6 0.064270758 0.002216520 -0.004132249 6 6 0.042027993 0.043514580 0.008025919 7 6 -0.025761616 0.062753820 0.017726423 8 6 -0.064452770 0.013568016 0.005019735 9 6 -0.041255421 -0.042361415 -0.009638709 10 1 0.007067673 0.007295578 0.003386121 11 1 0.010212133 -0.000933741 0.000054885 12 1 0.001680433 -0.009241274 -0.001680428 13 1 -0.008134537 -0.006479640 -0.000733466 14 1 -0.015000559 -0.004471386 0.002575209 15 6 0.016693590 0.040815930 -0.036704167 16 6 0.024052560 0.044218787 0.041780635 17 1 -0.004126317 -0.008617798 -0.009325503 18 6 0.005826948 0.007268657 0.059350212 19 6 -0.028821255 -0.054284558 0.033735207 20 6 -0.027043972 -0.050740514 -0.025313636 21 6 -0.003770294 -0.003923650 -0.061703484 22 1 0.001096171 0.003782488 0.008351722 23 1 0.004149843 0.007380720 0.003918082 24 1 0.004047025 0.007845495 -0.006210607 25 1 0.000056768 0.000352278 -0.010206486 26 6 0.002307541 -0.007171006 -0.008097241 27 6 0.007638412 -0.028157188 0.021583978 28 6 0.010559491 -0.007292566 -0.007966748 29 1 -0.005590860 -0.003687263 0.009365583 30 1 -0.012758582 0.002453279 -0.006994637 31 1 0.002421235 0.013324392 0.001966655 32 8 -0.001286059 0.000961656 -0.012105134 33 6 -0.014272262 0.009855298 -0.009669806 34 6 0.003890937 0.011389407 -0.005095682 35 8 -0.000550603 0.002604508 0.003230421 36 1 0.001914495 -0.015339782 -0.002805038 37 1 -0.009205416 0.005657704 0.003637957 38 1 0.009063291 -0.000980904 -0.008269710 39 1 0.003628185 -0.002360105 0.012547643 40 1 -0.016067469 0.002700866 -0.004856585 41 1 0.006167251 0.009857476 -0.004607980 42 1 0.009862370 -0.000516054 0.002547173 43 1 -0.001424443 -0.010885705 0.005483564 ------------------------------------------------------------------- Cartesian Forces: Max 0.080105716 RMS 0.021950846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059315121 RMS 0.014026624 Search for a local minimum. Step number 1 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00253 0.00331 0.00332 0.00612 Eigenvalues --- 0.00643 0.00990 0.01498 0.01902 0.01977 Eigenvalues --- 0.02810 0.02821 0.02827 0.02840 0.02845 Eigenvalues --- 0.02849 0.02850 0.02851 0.02858 0.02860 Eigenvalues --- 0.02860 0.02862 0.02867 0.02868 0.02871 Eigenvalues --- 0.02876 0.03356 0.03452 0.04359 0.04788 Eigenvalues --- 0.04790 0.05006 0.05099 0.05308 0.05368 Eigenvalues --- 0.05440 0.05677 0.06088 0.07577 0.07638 Eigenvalues --- 0.08128 0.08321 0.08934 0.09946 0.10350 Eigenvalues --- 0.11036 0.11144 0.11873 0.12181 0.12207 Eigenvalues --- 0.14738 0.15996 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19357 Eigenvalues --- 0.19400 0.21049 0.21823 0.21934 0.21998 Eigenvalues --- 0.21999 0.22000 0.22000 0.22034 0.23457 Eigenvalues --- 0.23474 0.24919 0.24998 0.28319 0.28346 Eigenvalues --- 0.28630 0.29157 0.29163 0.31185 0.31418 Eigenvalues --- 0.31712 0.31875 0.31904 0.31915 0.31963 Eigenvalues --- 0.31969 0.32089 0.32118 0.32177 0.32184 Eigenvalues --- 0.32229 0.32474 0.33119 0.33140 0.33160 Eigenvalues --- 0.33165 0.33223 0.33268 0.33274 0.33276 Eigenvalues --- 0.33381 0.33783 0.37749 0.39317 0.42557 Eigenvalues --- 0.43272 0.49845 0.50184 0.50225 0.50435 Eigenvalues --- 0.56030 0.56466 0.56550 0.56575 0.56741 Eigenvalues --- 0.56877 0.56894 0.57037 RFO step: Lambda=-8.89695772D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.09994416 RMS(Int)= 0.00140186 Iteration 2 RMS(Cart)= 0.00371803 RMS(Int)= 0.00017602 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00017601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89677 0.02420 0.00000 0.04701 0.04701 2.94378 R2 2.89663 0.00017 0.00000 0.00034 0.00034 2.89697 R3 2.10681 -0.00950 0.00000 -0.01714 -0.01714 2.08968 R4 2.09984 -0.01208 0.00000 -0.02158 -0.02158 2.07826 R5 2.84675 -0.04673 0.00000 -0.08507 -0.08507 2.76168 R6 2.85222 0.02641 0.00000 0.04844 0.04844 2.90066 R7 2.85661 0.00663 0.00000 0.01223 0.01223 2.86884 R8 2.53535 0.05715 0.00000 0.06449 0.06451 2.59986 R9 2.53679 0.05932 0.00000 0.06691 0.06693 2.60372 R10 2.53378 0.05833 0.00000 0.06561 0.06561 2.59939 R11 2.08807 -0.01413 0.00000 -0.02486 -0.02486 2.06321 R12 2.53274 0.05777 0.00000 0.06464 0.06462 2.59736 R13 2.08771 -0.01027 0.00000 -0.01805 -0.01805 2.06966 R14 2.53852 0.05027 0.00000 0.05665 0.05662 2.59514 R15 2.08569 -0.00941 0.00000 -0.01649 -0.01649 2.06920 R16 2.53659 0.05730 0.00000 0.06440 0.06439 2.60098 R17 2.08763 -0.01019 0.00000 -0.01790 -0.01790 2.06973 R18 2.08662 -0.01061 0.00000 -0.01863 -0.01863 2.06799 R19 2.54306 0.05670 0.00000 0.06448 0.06448 2.60754 R20 2.54360 0.05461 0.00000 0.06232 0.06232 2.60592 R21 2.08583 -0.01283 0.00000 -0.02249 -0.02249 2.06334 R22 2.53898 0.04990 0.00000 0.05633 0.05632 2.59530 R23 2.53452 0.05864 0.00000 0.06586 0.06585 2.60037 R24 2.08573 -0.01019 0.00000 -0.01786 -0.01786 2.06787 R25 2.53411 0.05238 0.00000 0.05895 0.05895 2.59306 R26 2.08844 -0.01078 0.00000 -0.01896 -0.01896 2.06947 R27 2.53663 0.05754 0.00000 0.06501 0.06502 2.60165 R28 2.08387 -0.00932 0.00000 -0.01629 -0.01629 2.06758 R29 2.07697 -0.00859 0.00000 -0.01488 -0.01488 2.06210 R30 2.91446 -0.00511 0.00000 -0.01015 -0.01015 2.90431 R31 2.11000 -0.01513 0.00000 -0.02740 -0.02740 2.08260 R32 2.10508 -0.01065 0.00000 -0.01916 -0.01916 2.08592 R33 2.90781 -0.00545 0.00000 -0.01073 -0.01073 2.89708 R34 2.69368 0.01301 0.00000 0.02048 0.02051 2.71419 R35 2.69255 0.00400 0.00000 0.00684 0.00686 2.69941 R36 2.10426 -0.01142 0.00000 -0.02053 -0.02053 2.08374 R37 2.10629 -0.01436 0.00000 -0.02589 -0.02589 2.08040 R38 2.10522 -0.01351 0.00000 -0.02431 -0.02431 2.08090 R39 2.66918 0.00568 0.00000 0.00792 0.00792 2.67710 R40 2.87701 -0.00091 0.00000 -0.00399 -0.00405 2.87296 R41 2.10901 -0.01170 0.00000 -0.02117 -0.02117 2.08784 R42 2.10912 -0.01322 0.00000 -0.02392 -0.02392 2.08521 R43 2.66142 0.00797 0.00000 0.01060 0.01061 2.67204 R44 2.11073 -0.01564 0.00000 -0.02837 -0.02837 2.08237 R45 2.11020 -0.00965 0.00000 -0.01748 -0.01748 2.09272 A1 1.93764 0.02290 0.00000 0.05585 0.05582 1.99346 A2 1.97618 -0.00732 0.00000 -0.02025 -0.01979 1.95638 A3 1.85610 -0.00618 0.00000 -0.00909 -0.00984 1.84626 A4 1.98402 -0.01303 0.00000 -0.04042 -0.04011 1.94391 A5 1.86800 -0.00142 0.00000 0.00738 0.00698 1.87498 A6 1.83043 0.00437 0.00000 0.00673 0.00664 1.83707 A7 1.84039 0.01260 0.00000 0.04850 0.04806 1.88845 A8 1.87268 0.00381 0.00000 0.00745 0.00613 1.87881 A9 2.08038 -0.01414 0.00000 -0.04701 -0.04708 2.03330 A10 1.84708 0.00383 0.00000 0.02786 0.02716 1.87424 A11 1.84010 -0.00392 0.00000 -0.01315 -0.01233 1.82776 A12 1.96540 0.00050 0.00000 -0.01073 -0.01134 1.95406 A13 2.05158 0.01377 0.00000 0.03011 0.03009 2.08168 A14 2.14140 -0.00471 0.00000 -0.01030 -0.01034 2.13106 A15 2.08739 -0.00899 0.00000 -0.01937 -0.01933 2.06806 A16 2.10209 0.00185 0.00000 0.00493 0.00496 2.10705 A17 2.07588 -0.00793 0.00000 -0.02324 -0.02327 2.05261 A18 2.10501 0.00610 0.00000 0.01845 0.01843 2.12343 A19 2.09236 0.00356 0.00000 0.00852 0.00850 2.10086 A20 2.08229 0.00006 0.00000 0.00122 0.00123 2.08352 A21 2.10844 -0.00361 0.00000 -0.00969 -0.00968 2.09876 A22 2.09275 -0.00356 0.00000 -0.00933 -0.00938 2.08337 A23 2.08949 0.00327 0.00000 0.00912 0.00914 2.09863 A24 2.10079 0.00030 0.00000 0.00028 0.00030 2.10109 A25 2.09563 0.00014 0.00000 -0.00080 -0.00083 2.09480 A26 2.09858 -0.00114 0.00000 -0.00275 -0.00274 2.09585 A27 2.08876 0.00101 0.00000 0.00364 0.00365 2.09242 A28 2.09580 0.00702 0.00000 0.01615 0.01617 2.11197 A29 2.09300 -0.00359 0.00000 -0.00829 -0.00830 2.08470 A30 2.09429 -0.00342 0.00000 -0.00781 -0.00783 2.08647 A31 2.06256 0.00294 0.00000 0.00660 0.00660 2.06916 A32 2.16052 -0.00077 0.00000 -0.00149 -0.00149 2.15902 A33 2.06005 -0.00217 0.00000 -0.00515 -0.00516 2.05490 A34 2.08976 -0.00409 0.00000 -0.01158 -0.01158 2.07818 A35 2.11611 0.00071 0.00000 0.00096 0.00095 2.11706 A36 2.07731 0.00338 0.00000 0.01062 0.01062 2.08793 A37 2.09352 0.00238 0.00000 0.00534 0.00533 2.09885 A38 2.09751 -0.00193 0.00000 -0.00487 -0.00486 2.09264 A39 2.09215 -0.00045 0.00000 -0.00046 -0.00046 2.09169 A40 2.08584 -0.00242 0.00000 -0.00550 -0.00550 2.08034 A41 2.09610 0.00181 0.00000 0.00452 0.00452 2.10063 A42 2.10122 0.00061 0.00000 0.00098 0.00098 2.10221 A43 2.09678 0.00008 0.00000 0.00078 0.00079 2.09757 A44 2.08976 0.00049 0.00000 0.00120 0.00120 2.09096 A45 2.09664 -0.00058 0.00000 -0.00198 -0.00199 2.09465 A46 2.11391 0.00143 0.00000 0.00363 0.00364 2.11755 A47 2.11403 -0.00407 0.00000 -0.01178 -0.01179 2.10224 A48 2.05524 0.00264 0.00000 0.00814 0.00814 2.06338 A49 1.97114 0.01118 0.00000 0.02697 0.02700 1.99814 A50 1.90180 -0.01069 0.00000 -0.03381 -0.03395 1.86786 A51 1.90413 0.00306 0.00000 0.01450 0.01472 1.91886 A52 1.88788 0.00383 0.00000 0.01773 0.01800 1.90588 A53 1.92681 -0.01056 0.00000 -0.03281 -0.03289 1.89393 A54 1.86911 0.00272 0.00000 0.00617 0.00634 1.87545 A55 1.91793 0.00121 0.00000 0.00785 0.00788 1.92581 A56 1.93389 0.00575 0.00000 0.01868 0.01870 1.95259 A57 1.91761 -0.00086 0.00000 -0.00126 -0.00122 1.91638 A58 1.91731 -0.00438 0.00000 -0.01535 -0.01544 1.90188 A59 1.90921 0.00185 0.00000 0.00252 0.00239 1.91160 A60 1.86717 -0.00371 0.00000 -0.01313 -0.01316 1.85401 A61 1.94446 -0.00035 0.00000 -0.00082 -0.00082 1.94363 A62 1.93675 -0.00401 0.00000 -0.01169 -0.01172 1.92503 A63 1.94319 -0.00203 0.00000 -0.00645 -0.00648 1.93671 A64 1.87431 0.00277 0.00000 0.00901 0.00901 1.88332 A65 1.88451 0.00105 0.00000 0.00273 0.00273 1.88724 A66 1.87759 0.00296 0.00000 0.00840 0.00836 1.88594 A67 1.88097 0.00195 0.00000 0.00972 0.00974 1.89071 A68 1.79735 -0.00139 0.00000 -0.00564 -0.00567 1.79167 A69 1.90438 0.00166 0.00000 0.00818 0.00817 1.91255 A70 1.92048 0.00075 0.00000 0.00183 0.00185 1.92233 A71 1.94842 -0.00141 0.00000 -0.00561 -0.00560 1.94282 A72 1.98381 0.00065 0.00000 0.00250 0.00253 1.98634 A73 1.90591 -0.00019 0.00000 -0.00091 -0.00093 1.90499 A74 1.77540 0.00353 0.00000 0.00666 0.00666 1.78206 A75 1.98641 0.00042 0.00000 0.00252 0.00253 1.98893 A76 1.95292 -0.00287 0.00000 -0.00961 -0.00967 1.94325 A77 1.91630 -0.00152 0.00000 -0.00353 -0.00353 1.91277 A78 1.90158 0.00151 0.00000 0.01130 0.01133 1.91291 A79 1.92447 -0.00070 0.00000 -0.00567 -0.00569 1.91878 A80 1.86180 0.00051 0.00000 0.00550 0.00554 1.86733 D1 0.57877 0.00027 0.00000 0.01215 0.01167 0.59043 D2 2.54202 0.01193 0.00000 0.06875 0.06890 2.61092 D3 -1.48202 0.00417 0.00000 0.02009 0.02043 -1.46159 D4 2.83501 -0.00401 0.00000 -0.01225 -0.01275 2.82226 D5 -1.48492 0.00765 0.00000 0.04436 0.04448 -1.44044 D6 0.77423 -0.00011 0.00000 -0.00430 -0.00399 0.77024 D7 -1.44722 -0.00629 0.00000 -0.02017 -0.02063 -1.46785 D8 0.51603 0.00537 0.00000 0.03643 0.03660 0.55263 D9 2.77518 -0.00239 0.00000 -0.01222 -0.01187 2.76332 D10 -2.59602 -0.00544 0.00000 -0.03005 -0.03015 -2.62616 D11 -0.49765 -0.00078 0.00000 -0.01361 -0.01402 -0.51167 D12 1.53753 -0.00181 0.00000 -0.01706 -0.01748 1.52005 D13 1.43510 -0.00429 0.00000 -0.01659 -0.01625 1.41885 D14 -2.74972 0.00036 0.00000 -0.00015 -0.00013 -2.74985 D15 -0.71453 -0.00066 0.00000 -0.00360 -0.00359 -0.71812 D16 -0.57738 -0.00162 0.00000 -0.00738 -0.00698 -0.58436 D17 1.52099 0.00303 0.00000 0.00906 0.00915 1.53013 D18 -2.72702 0.00201 0.00000 0.00561 0.00569 -2.72133 D19 -1.59230 -0.01135 0.00000 -0.04841 -0.04866 -1.64096 D20 1.46829 -0.01076 0.00000 -0.04286 -0.04306 1.42523 D21 0.36640 0.00632 0.00000 0.02240 0.02246 0.38886 D22 -2.85620 0.00691 0.00000 0.02794 0.02806 -2.82814 D23 2.36804 0.00414 0.00000 0.01768 0.01780 2.38584 D24 -0.85455 0.00473 0.00000 0.02323 0.02339 -0.83116 D25 3.10389 0.00340 0.00000 0.01878 0.01864 3.12253 D26 -0.02643 0.00406 0.00000 0.02326 0.02312 -0.00331 D27 1.04296 -0.00126 0.00000 -0.00519 -0.00545 1.03750 D28 -2.08737 -0.00060 0.00000 -0.00071 -0.00097 -2.08834 D29 -0.96292 -0.00377 0.00000 -0.02534 -0.02495 -0.98787 D30 2.18994 -0.00311 0.00000 -0.02086 -0.02046 2.16948 D31 3.08341 0.00011 0.00000 0.00198 0.00200 3.08541 D32 -0.03624 -0.00111 0.00000 -0.00565 -0.00555 -0.04179 D33 0.02021 -0.00063 0.00000 -0.00374 -0.00372 0.01649 D34 -3.09944 -0.00185 0.00000 -0.01136 -0.01127 -3.11070 D35 -3.08890 -0.00088 0.00000 -0.00351 -0.00340 -3.09230 D36 0.03865 -0.00018 0.00000 0.00040 0.00047 0.03913 D37 -0.02991 0.00074 0.00000 0.00436 0.00436 -0.02554 D38 3.09765 0.00144 0.00000 0.00827 0.00823 3.10588 D39 0.00042 0.00010 0.00000 0.00103 0.00105 0.00147 D40 -3.12676 -0.00047 0.00000 -0.00302 -0.00305 -3.12981 D41 3.11971 0.00115 0.00000 0.00825 0.00837 3.12807 D42 -0.00748 0.00058 0.00000 0.00420 0.00427 -0.00321 D43 -0.01139 0.00010 0.00000 0.00061 0.00063 -0.01077 D44 -3.13408 -0.00056 0.00000 -0.00378 -0.00379 -3.13787 D45 3.11557 0.00071 0.00000 0.00482 0.00485 3.12043 D46 -0.00711 0.00005 0.00000 0.00043 0.00043 -0.00668 D47 0.00166 0.00009 0.00000 0.00020 0.00017 0.00184 D48 -3.11788 -0.00079 0.00000 -0.00493 -0.00494 -3.12282 D49 3.12423 0.00079 0.00000 0.00471 0.00470 3.12892 D50 0.00468 -0.00008 0.00000 -0.00042 -0.00041 0.00427 D51 0.01908 -0.00040 0.00000 -0.00247 -0.00248 0.01660 D52 -3.10846 -0.00110 0.00000 -0.00637 -0.00635 -3.11481 D53 3.13875 0.00044 0.00000 0.00256 0.00254 3.14129 D54 0.01121 -0.00026 0.00000 -0.00135 -0.00133 0.00988 D55 -0.00716 0.00020 0.00000 0.00143 0.00146 -0.00570 D56 3.13332 0.00124 0.00000 0.00799 0.00798 3.14131 D57 3.12382 -0.00042 0.00000 -0.00277 -0.00274 3.12108 D58 -0.01888 0.00063 0.00000 0.00379 0.00378 -0.01509 D59 -3.13901 -0.00141 0.00000 -0.00917 -0.00915 3.13503 D60 0.00662 -0.00114 0.00000 -0.00745 -0.00744 -0.00082 D61 0.01384 -0.00078 0.00000 -0.00477 -0.00477 0.00907 D62 -3.12372 -0.00051 0.00000 -0.00305 -0.00306 -3.12678 D63 0.00970 -0.00009 0.00000 -0.00055 -0.00055 0.00915 D64 -3.12873 -0.00044 0.00000 -0.00274 -0.00275 -3.13148 D65 -3.13299 0.00094 0.00000 0.00595 0.00599 -3.12700 D66 0.01176 0.00059 0.00000 0.00376 0.00379 0.01555 D67 0.00498 -0.00028 0.00000 -0.00173 -0.00172 0.00325 D68 3.13912 -0.00007 0.00000 -0.00046 -0.00046 3.13865 D69 -3.13977 0.00007 0.00000 0.00045 0.00047 -3.13930 D70 -0.00563 0.00027 0.00000 0.00172 0.00173 -0.00390 D71 -0.00993 0.00012 0.00000 0.00075 0.00075 -0.00918 D72 3.13057 0.00025 0.00000 0.00156 0.00155 3.13212 D73 3.13914 -0.00009 0.00000 -0.00053 -0.00053 3.13861 D74 -0.00355 0.00005 0.00000 0.00027 0.00028 -0.00328 D75 0.00037 0.00042 0.00000 0.00257 0.00258 0.00294 D76 3.13806 0.00014 0.00000 0.00086 0.00086 3.13892 D77 -3.14012 0.00029 0.00000 0.00176 0.00177 -3.13836 D78 -0.00243 0.00001 0.00000 0.00005 0.00005 -0.00238 D79 -3.05912 -0.00177 0.00000 -0.00838 -0.00822 -3.06734 D80 -0.93700 -0.00268 0.00000 -0.01010 -0.00985 -0.94685 D81 1.12254 -0.00428 0.00000 -0.01565 -0.01541 1.10713 D82 1.11774 0.00197 0.00000 0.00488 0.00468 1.12242 D83 -3.04332 0.00105 0.00000 0.00315 0.00305 -3.04027 D84 -0.98378 -0.00054 0.00000 -0.00240 -0.00251 -0.98629 D85 -0.92212 0.00234 0.00000 0.00536 0.00522 -0.91690 D86 1.20000 0.00143 0.00000 0.00363 0.00360 1.20360 D87 -3.02364 -0.00017 0.00000 -0.00191 -0.00197 -3.02561 D88 -3.10491 0.00124 0.00000 0.00395 0.00391 -3.10101 D89 -1.01739 0.00182 0.00000 0.00697 0.00691 -1.01048 D90 1.07344 0.00153 0.00000 0.00546 0.00542 1.07886 D91 1.04628 -0.00386 0.00000 -0.01446 -0.01441 1.03187 D92 3.13380 -0.00327 0.00000 -0.01145 -0.01140 3.12240 D93 -1.05856 -0.00357 0.00000 -0.01295 -0.01289 -1.07145 D94 -0.99832 0.00210 0.00000 0.00888 0.00888 -0.98944 D95 1.08921 0.00269 0.00000 0.01190 0.01188 1.10109 D96 -3.10315 0.00239 0.00000 0.01039 0.01040 -3.09275 D97 2.02718 -0.00120 0.00000 -0.00444 -0.00450 2.02268 D98 -2.13353 0.00117 0.00000 0.00745 0.00726 -2.12627 D99 -0.06284 -0.00116 0.00000 -0.00550 -0.00545 -0.06829 D100 -2.46195 -0.00144 0.00000 -0.00550 -0.00558 -2.46753 D101 1.71444 -0.00356 0.00000 -0.01597 -0.01605 1.69839 D102 -0.36150 0.00278 0.00000 0.00844 0.00836 -0.35314 D103 0.42317 0.00032 0.00000 0.00172 0.00169 0.42486 D104 -1.64867 0.00191 0.00000 0.00742 0.00744 -1.64124 D105 2.54374 0.00066 0.00000 0.00236 0.00234 2.54607 D106 -0.63015 0.00076 0.00000 0.00390 0.00393 -0.62622 D107 -2.68984 0.00022 0.00000 0.00285 0.00285 -2.68699 D108 1.39723 0.00322 0.00000 0.01655 0.01652 1.41375 D109 1.41069 0.00128 0.00000 0.00772 0.00775 1.41844 D110 -0.64900 0.00073 0.00000 0.00667 0.00667 -0.64233 D111 -2.84512 0.00374 0.00000 0.02037 0.02034 -2.82478 D112 -2.70717 0.00041 0.00000 0.00397 0.00400 -2.70317 D113 1.51633 -0.00014 0.00000 0.00291 0.00292 1.51924 D114 -0.67980 0.00287 0.00000 0.01661 0.01659 -0.66320 D115 0.60322 -0.00028 0.00000 -0.00213 -0.00216 0.60106 D116 2.71262 0.00144 0.00000 0.00279 0.00276 2.71539 D117 -1.46132 0.00058 0.00000 0.00071 0.00065 -1.46067 Item Value Threshold Converged? Maximum Force 0.059315 0.000450 NO RMS Force 0.014027 0.000300 NO Maximum Displacement 0.354512 0.001800 NO RMS Displacement 0.099488 0.001200 NO Predicted change in Energy=-4.650227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100770 0.031845 0.047161 2 6 0 0.098147 0.050930 1.604825 3 8 0 1.485206 0.020259 2.064023 4 6 0 -0.503800 1.389993 2.052794 5 6 0 0.334133 2.446567 2.325390 6 6 0 -0.175516 3.678208 2.665135 7 6 0 -1.534287 3.871627 2.739207 8 6 0 -2.379652 2.826470 2.458260 9 6 0 -1.864549 1.598942 2.108591 10 1 0 -2.545360 0.778482 1.861799 11 1 0 -3.464481 2.972279 2.496503 12 1 0 -1.937772 4.853839 3.006458 13 1 0 0.511559 4.506902 2.866852 14 1 0 1.409228 2.272656 2.248153 15 6 0 -0.563122 -1.128169 2.295588 16 6 0 -0.569333 -1.165819 3.674910 17 1 0 -0.096090 -0.353323 4.229960 18 6 0 -1.151906 -2.205353 4.357653 19 6 0 -1.736825 -3.244531 3.670985 20 6 0 -1.726688 -3.229897 2.298913 21 6 0 -1.146724 -2.180578 1.622185 22 1 0 -1.154435 -2.202844 0.531225 23 1 0 -2.181022 -4.055443 1.742904 24 1 0 -2.199417 -4.075646 4.213699 25 1 0 -1.151990 -2.207266 5.451923 26 6 0 1.242487 -0.784226 -0.569794 27 6 0 1.710130 -0.285836 -1.946373 28 6 0 2.775589 -1.227045 -2.520152 29 1 0 3.153174 -0.862639 -3.489952 30 1 0 3.630466 -1.301734 -1.830522 31 1 0 2.368082 -2.239079 -2.669469 32 8 0 0.621745 -0.189135 -2.878567 33 6 0 0.459571 1.172480 -3.234414 34 6 0 1.839969 1.752361 -2.970667 35 8 0 2.250959 1.030819 -1.826200 36 1 0 1.836658 2.831133 -2.745913 37 1 0 2.531846 1.543564 -3.809766 38 1 0 -0.302389 1.637178 -2.583152 39 1 0 0.135499 1.254376 -4.286012 40 1 0 2.087181 -0.742662 0.136826 41 1 0 0.941174 -1.841957 -0.663784 42 1 0 -0.879423 -0.269368 -0.366729 43 1 0 0.237514 1.077605 -0.264574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557783 0.000000 3 O 2.446330 1.461416 0.000000 4 C 2.496524 1.534961 2.415045 0.000000 5 C 3.328012 2.512763 2.698194 1.375787 0.000000 6 C 4.497342 3.788970 4.062009 2.391372 1.375539 7 C 4.966331 4.306899 4.940267 2.773369 2.386008 8 C 4.447001 3.817258 4.792428 2.397225 2.743467 9 C 3.250810 2.549960 3.703388 1.377828 2.366363 10 H 3.294295 2.753814 4.106246 2.139717 3.359896 11 H 5.230339 4.692727 5.779348 3.386169 3.838636 12 H 6.013711 5.401618 5.997370 3.868331 3.379403 13 H 5.305237 4.649656 4.660739 3.377687 2.137672 14 H 3.402596 2.658734 2.261187 2.115877 1.091805 15 C 2.615685 1.518125 2.359694 2.530534 3.685741 16 C 3.878660 2.492241 2.867555 3.027826 3.960655 17 H 4.205106 2.663172 2.707645 2.818764 3.413483 18 C 5.015436 3.772468 4.143482 4.319598 5.289496 19 C 5.219531 4.300722 4.860315 5.061394 6.203877 20 C 4.364511 3.817802 4.575473 4.785333 6.039034 21 C 2.988605 2.555315 3.459185 3.653457 4.908961 22 H 2.608389 2.793041 3.776157 3.955625 5.201143 23 H 4.978760 4.698508 5.491420 5.706301 6.995815 24 H 6.286684 5.395708 5.913881 6.117012 7.247334 25 H 5.982849 4.632759 4.836790 4.991443 5.800166 26 C 1.533011 2.595374 2.764616 3.828147 4.432293 27 C 2.581693 3.914448 4.028345 4.868595 5.254269 28 C 3.915425 5.081078 4.922958 6.206054 6.552511 29 H 4.756935 6.010370 5.865856 7.012120 7.260580 30 H 4.214603 5.109656 4.638673 6.278351 6.495165 31 H 4.204507 5.354096 5.318838 6.611931 7.144287 32 O 2.979954 4.520242 5.021813 5.298945 5.840446 33 C 3.492637 4.980635 5.518421 5.378657 5.705300 34 C 3.884877 5.183043 5.336116 5.555153 5.549566 35 O 3.021711 4.167339 4.091631 4.771194 4.786884 36 H 4.318631 5.448014 5.582115 5.530118 5.303167 37 H 4.803260 6.121163 6.157704 6.603661 6.579171 38 H 3.107760 4.496194 5.235089 4.646898 5.015382 39 H 4.502462 6.012622 6.608154 6.372405 6.720967 40 H 2.133947 2.596356 2.158359 3.864237 4.246665 41 H 2.173213 3.072508 3.347350 4.462426 5.262613 42 H 1.105809 2.223794 3.403515 2.957814 4.012048 43 H 1.099768 2.137320 2.845537 2.453024 2.931093 6 7 8 9 10 6 C 0.000000 7 C 1.374465 0.000000 8 C 2.372018 1.373291 0.000000 9 C 2.736041 2.381564 1.376381 0.000000 10 H 3.830133 3.370409 2.139504 1.094333 0.000000 11 H 3.368095 2.143218 1.095252 2.143902 2.461784 12 H 2.145730 1.094972 2.146161 3.377259 4.276441 13 H 1.095215 2.146008 3.368961 3.831067 4.925038 14 H 2.158903 3.385575 3.834901 3.345292 4.245066 15 C 4.836120 5.112525 4.354929 3.027509 2.784377 16 C 4.963802 5.213687 4.549270 3.431450 3.312455 17 H 4.325301 4.705418 4.297052 3.382158 3.589999 18 C 6.199536 6.300418 5.516729 4.476472 4.132103 19 C 7.167547 7.179759 6.224225 5.090837 4.484587 20 C 7.089581 7.117760 6.093548 4.834554 4.114413 21 C 6.029623 6.166613 5.223950 3.877710 3.281712 22 H 6.332347 6.474463 5.523461 4.176832 3.548718 23 H 8.042507 8.015567 6.921843 5.675029 4.849093 24 H 8.161892 8.110220 7.124132 6.061730 5.404968 25 H 6.584716 6.667677 5.983950 5.115939 4.872901 26 C 5.691117 6.351136 5.943579 4.744145 4.764712 27 C 6.366734 7.054459 6.768571 5.724810 5.808970 28 C 7.723842 8.498961 8.233595 7.137391 7.178867 29 H 8.341736 9.120744 8.922046 7.910790 7.987978 30 H 7.713381 8.620949 8.459151 7.357018 7.490084 31 H 8.363144 9.045606 8.631012 7.448183 7.333483 32 O 6.806218 7.259314 6.825246 5.852403 5.782552 33 C 6.441016 6.851643 6.572930 5.842183 5.929268 34 C 6.287554 6.962726 6.959322 6.288549 6.597899 35 O 5.750525 6.575805 6.559231 5.722128 6.055549 36 H 5.834879 6.521689 6.697813 6.227634 6.681800 37 H 7.335589 8.052476 8.065780 7.372808 7.650491 38 H 5.632621 5.902359 5.580796 4.945125 5.052313 39 H 7.368184 7.680618 7.367677 6.708939 6.723768 40 H 5.572812 6.417092 6.170928 4.998713 5.172025 41 H 6.542241 7.096005 6.524512 5.234303 5.039959 42 H 5.027031 5.217617 4.451456 3.253961 2.973158 43 H 3.939153 4.468617 4.161960 3.212845 3.515014 11 12 13 14 15 11 H 0.000000 12 H 2.476119 0.000000 13 H 4.277981 2.477716 0.000000 14 H 4.929928 4.294175 2.486052 0.000000 15 C 5.027119 6.178949 5.765007 3.931669 0.000000 16 C 5.185979 6.209327 5.831042 4.215857 1.379850 17 H 5.040889 5.657145 5.084200 3.617914 2.135486 18 C 5.968229 7.230181 7.074176 5.573325 2.399814 19 C 6.558425 8.128074 8.110893 6.508567 2.783574 20 C 6.444064 8.117387 8.074055 6.333611 2.402324 21 C 5.717374 7.212835 7.001534 5.172621 1.378995 22 H 5.998378 7.519120 7.297354 5.436019 2.148850 23 H 7.183596 9.001725 9.045828 7.293147 3.389984 24 H 7.363587 9.014522 9.100743 7.562184 3.878690 25 H 6.396077 7.513784 7.384446 6.074016 3.387280 26 C 6.757889 7.395364 6.351443 4.160908 3.404253 27 C 7.558509 8.015858 6.897394 4.922446 4.885840 28 C 9.040997 9.472927 8.186806 6.070550 5.860727 29 H 9.712754 10.039880 8.730352 6.767368 6.881412 30 H 9.344978 9.606910 8.095255 5.860525 5.885668 31 H 9.373597 10.053160 8.922208 6.742267 5.871786 32 O 7.455412 8.161877 7.421236 5.741411 5.390508 33 C 7.175017 7.632047 6.953166 5.671929 6.076167 34 C 7.714619 7.721173 6.590053 5.262350 6.465736 35 O 7.424371 7.450874 6.093718 4.341777 5.437777 36 H 7.456871 7.171292 6.005599 5.043341 6.844833 37 H 8.818515 8.797518 7.578929 6.204050 7.347947 38 H 6.130598 6.653205 6.212920 5.164782 5.614021 39 H 7.868517 8.392538 7.866626 6.734582 7.034347 40 H 7.084477 7.466984 6.123198 3.742922 3.439909 41 H 7.250799 8.160434 7.277223 5.062459 3.395627 42 H 5.038740 6.224608 5.933265 4.305510 2.815229 43 H 4.991804 5.448988 4.651990 3.019083 3.472878 16 17 18 19 20 16 C 0.000000 17 H 1.091874 0.000000 18 C 1.373375 2.135665 0.000000 19 C 2.384134 3.370986 1.376058 0.000000 20 C 2.737381 3.829160 2.370332 1.372187 0.000000 21 C 2.361524 3.353085 2.735586 2.382813 1.376732 22 H 3.361625 4.268661 3.826430 3.358926 2.122978 23 H 3.831463 4.923218 3.364346 2.138313 1.094117 24 H 3.378544 4.275504 2.148488 1.095118 2.145966 25 H 2.140531 2.458703 1.094271 2.142357 3.364152 26 C 4.630963 5.001510 5.659722 5.737038 4.798624 27 C 6.129368 6.435377 7.184465 7.224271 6.204971 28 C 7.040671 7.387418 7.980383 7.922266 6.892409 29 H 8.079865 8.391314 9.051049 8.992470 7.932712 30 H 6.925790 7.177475 7.872809 7.927726 7.033431 31 H 7.073291 7.565074 7.859511 7.619879 6.514115 32 O 6.732061 7.146566 7.718410 7.602298 6.447300 33 C 7.366481 7.638960 8.464402 8.486382 7.401240 34 C 7.647497 7.747984 8.849808 9.048421 8.081610 35 O 6.560601 6.640901 7.764814 8.024966 7.140864 36 H 7.936711 7.908165 9.206430 9.532054 8.653542 37 H 8.542742 8.668415 9.712422 9.854392 8.845168 38 H 6.862317 7.100926 7.978816 8.062439 7.039290 39 H 8.350474 8.669493 9.398940 9.330571 8.181545 40 H 4.444566 4.655319 5.517837 5.776906 5.040491 41 H 4.643605 5.219260 5.452327 5.284800 4.221545 42 H 4.151461 4.663712 5.112932 5.088208 4.072866 43 H 4.604725 4.728603 5.837233 6.169887 5.383691 21 22 23 24 25 21 C 0.000000 22 H 1.091214 0.000000 23 H 2.144636 2.440117 0.000000 24 H 3.378668 4.261455 2.470946 0.000000 25 H 3.829835 4.920701 4.269834 2.474095 0.000000 26 C 3.530283 2.994988 5.269711 6.749960 6.634730 27 C 4.948360 4.244896 6.554523 8.221540 8.162010 28 C 5.783832 5.070323 7.123305 8.843640 8.940956 29 H 6.808820 6.043302 8.125911 9.915638 10.014968 30 H 5.959454 5.411573 7.357016 8.843909 8.759331 31 H 5.547574 4.759610 6.592615 8.462449 8.851494 32 O 5.229732 4.340106 6.645437 8.565289 8.753059 33 C 6.116349 5.308282 7.686196 9.491440 9.458977 34 C 6.744081 6.072343 8.492156 10.094426 9.776016 35 O 5.809361 5.254592 7.632236 9.075363 8.662351 36 H 7.286843 6.710230 9.149653 10.603287 10.075812 37 H 7.543686 6.816776 9.186520 10.878252 10.649801 38 H 5.742214 5.017080 7.392561 9.079222 8.947849 39 H 6.953401 6.068119 8.361117 10.300780 10.414795 40 H 3.838233 3.577115 5.636627 6.790037 6.394337 41 H 3.114424 2.439234 4.521037 6.216311 6.474308 42 H 2.771272 2.149484 4.525381 6.100038 6.138929 43 H 4.011449 3.651323 6.018925 7.249108 6.737910 26 27 28 29 30 26 C 0.000000 27 C 1.536897 0.000000 28 C 2.519997 1.533069 0.000000 29 H 3.490586 2.190368 1.102667 0.000000 30 H 2.749489 2.175583 1.100901 1.781662 0.000000 31 H 2.791451 2.184246 1.101167 1.784418 1.782150 32 O 2.463714 1.436286 2.417594 2.689894 3.374711 33 C 3.397330 2.312927 3.410547 3.385632 4.259956 34 C 3.543367 2.284794 3.155188 2.971933 3.719316 35 O 2.426924 1.428467 2.419661 2.677171 2.709957 36 H 4.261379 3.220367 4.171495 3.991335 4.597421 37 H 4.192668 2.737545 3.065744 2.505621 3.635945 38 H 3.507627 2.855468 4.204960 4.360307 4.966991 39 H 4.380821 3.213350 4.030606 3.771183 4.977743 40 H 1.102065 2.165774 2.787125 3.782096 2.562177 41 H 1.103820 2.158203 2.681286 3.720112 2.980840 42 H 2.192901 3.033370 4.348964 5.135010 4.852584 43 H 2.137649 2.618399 4.103762 4.761163 4.430075 31 32 33 34 35 31 H 0.000000 32 O 2.701052 0.000000 33 C 3.949723 1.416659 0.000000 34 C 4.037477 2.293896 1.520304 0.000000 35 O 3.378913 2.291310 2.283025 1.413980 0.000000 36 H 5.098559 3.258163 2.210459 1.101941 2.063649 37 H 3.954172 2.741872 2.182443 1.107419 2.067931 38 H 4.707890 2.068021 1.104838 2.180168 2.731342 39 H 4.449928 2.073900 1.103443 2.209828 3.252048 40 H 3.192720 3.398012 4.205014 3.992840 2.650572 41 H 2.493300 2.781927 3.990853 4.364477 3.364460 42 H 4.441696 2.927332 3.477851 4.273521 3.690506 43 H 4.617708 2.930055 2.979640 3.216535 2.548494 36 37 38 39 40 36 H 0.000000 37 H 1.809117 0.000000 38 H 2.455105 3.089697 0.000000 39 H 2.784242 2.460267 1.799448 0.000000 40 H 4.598364 4.582592 4.332662 5.230556 0.000000 41 H 5.193738 4.887657 4.163508 4.832900 1.778414 42 H 4.759277 5.174745 2.980003 4.325811 3.046032 43 H 3.433535 4.248466 2.445490 4.026613 2.625978 41 42 43 41 H 0.000000 42 H 2.424015 0.000000 43 H 3.029578 1.752804 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.628169 -0.236376 0.295419 2 6 0 0.743942 -0.058438 -0.420359 3 8 0 0.524787 -0.167951 -1.861093 4 6 0 1.234433 1.368411 -0.138178 5 6 0 0.955626 2.366800 -1.042764 6 6 0 1.323103 3.667820 -0.788959 7 6 0 1.978129 3.990352 0.375544 8 6 0 2.251429 3.003097 1.290181 9 6 0 1.872188 1.704645 1.035970 10 1 0 2.071373 0.928523 1.781306 11 1 0 2.757111 3.249940 2.229826 12 1 0 2.266595 5.027249 0.577031 13 1 0 1.080247 4.446935 -1.519368 14 1 0 0.423687 2.089027 -1.954861 15 6 0 1.808381 -1.096037 -0.112037 16 6 0 3.032369 -0.992159 -0.740565 17 1 0 3.200031 -0.173655 -1.443509 18 6 0 4.035643 -1.899463 -0.503079 19 6 0 3.832475 -2.945804 0.367224 20 6 0 2.616146 -3.072101 0.989711 21 6 0 1.618062 -2.154253 0.751437 22 1 0 0.662561 -2.286827 1.261525 23 1 0 2.440801 -3.905347 1.676767 24 1 0 4.630389 -3.671810 0.555723 25 1 0 5.000791 -1.789796 -1.006958 26 6 0 -1.581246 -1.211367 -0.405410 27 6 0 -3.072694 -0.900437 -0.203035 28 6 0 -3.936621 -1.988069 -0.851871 29 1 0 -5.010899 -1.760223 -0.752438 30 1 0 -3.705787 -2.069376 -1.925225 31 1 0 -3.749916 -2.968849 -0.387349 32 8 0 -3.414576 -0.800850 1.188409 33 6 0 -3.834963 0.526466 1.450000 34 6 0 -4.304179 1.002469 0.084503 35 8 0 -3.385753 0.367036 -0.782710 36 1 0 -4.247164 2.094354 -0.052647 37 1 0 -5.329733 0.647264 -0.135600 38 1 0 -2.977137 1.122389 1.810107 39 1 0 -4.626274 0.529817 2.219027 40 1 0 -1.346193 -1.174853 -1.481498 41 1 0 -1.387801 -2.241418 -0.059013 42 1 0 -0.509415 -0.487964 1.365659 43 1 0 -1.103251 0.755397 0.282269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577875 0.2089688 0.1519154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1796.2931702172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.17D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 9.96D-07 NBFU= 716 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999717 -0.002514 0.003779 0.023334 Ang= -2.72 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. SCF Done: E(RB3LYP) = -962.608180649 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0039 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 -0.006414689 0.006253385 -0.009251467 2 6 0.067166738 0.003381138 0.021632775 3 8 -0.037532105 -0.002124036 -0.012469724 4 6 -0.002853435 -0.016743259 -0.009836879 5 6 0.022374464 0.002043884 -0.000308300 6 6 0.015397823 0.014464585 0.003071762 7 6 -0.009768057 0.023085141 0.006339319 8 6 -0.023751809 0.002399471 0.000027767 9 6 -0.014849402 -0.014366415 -0.003979960 10 1 0.003308919 0.003790424 0.002404095 11 1 0.005412592 -0.000616427 0.000348486 12 1 0.001600539 -0.005171834 -0.000888578 13 1 -0.004023056 -0.003664163 -0.000539038 14 1 -0.005850706 -0.002790087 0.001695312 15 6 0.000403887 0.014197809 -0.015855653 16 6 0.006282269 0.013602262 0.018858632 17 1 -0.001542363 -0.003863621 -0.004911464 18 6 0.002341150 0.003693919 0.020264744 19 6 -0.011284827 -0.021192468 0.010742214 20 6 -0.008368170 -0.018234259 -0.008672548 21 6 -0.001193290 -0.002255088 -0.021754592 22 1 -0.000213741 0.001820457 0.004969271 23 1 0.002139166 0.003844155 0.002067837 24 1 0.002277797 0.004363795 -0.003055612 25 1 0.000202852 0.000330141 -0.005126052 26 6 -0.002567685 -0.002280939 0.000425017 27 6 0.005119108 -0.014401068 0.013943616 28 6 0.005325083 -0.003710880 -0.005147117 29 1 -0.003213913 -0.001219971 0.004722686 30 1 -0.005988026 0.001262755 -0.002320813 31 1 0.000817600 0.006047806 0.000649313 32 8 -0.001860654 -0.001367326 -0.006870494 33 6 -0.007041246 0.005401157 -0.002350070 34 6 0.002936620 0.004255173 -0.003084920 35 8 -0.000878793 0.002858409 0.000705587 36 1 0.001015112 -0.007140662 -0.000349489 37 1 -0.004445415 0.003900703 0.001330506 38 1 0.003952233 -0.000179017 -0.004118311 39 1 0.002329054 -0.002368579 0.005777869 40 1 -0.005117013 0.001456577 -0.001477678 41 1 0.003682338 0.004652136 -0.001738416 42 1 0.004441195 0.000962820 0.001374404 43 1 0.000231857 -0.004378006 0.002755961 ------------------------------------------------------------------- Cartesian Forces: Max 0.067166738 RMS 0.010518860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039496034 RMS 0.005361048 Search for a local minimum. Step number 2 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.44D-02 DEPred=-4.65D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0090D+00 Trust test= 9.55D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00253 0.00331 0.00333 0.00612 Eigenvalues --- 0.00642 0.00992 0.01497 0.01898 0.01959 Eigenvalues --- 0.02809 0.02821 0.02827 0.02840 0.02845 Eigenvalues --- 0.02849 0.02850 0.02851 0.02858 0.02859 Eigenvalues --- 0.02860 0.02862 0.02866 0.02868 0.02871 Eigenvalues --- 0.02876 0.03224 0.03332 0.04766 0.04771 Eigenvalues --- 0.04794 0.04896 0.05091 0.05200 0.05414 Eigenvalues --- 0.05527 0.05719 0.06126 0.07516 0.07666 Eigenvalues --- 0.08558 0.08625 0.09036 0.09765 0.10369 Eigenvalues --- 0.11004 0.11113 0.11907 0.12413 0.12523 Eigenvalues --- 0.14718 0.15956 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.19109 Eigenvalues --- 0.19446 0.20624 0.21853 0.21997 0.21999 Eigenvalues --- 0.22000 0.22000 0.22041 0.22674 0.23450 Eigenvalues --- 0.23641 0.24986 0.25089 0.27586 0.28364 Eigenvalues --- 0.28522 0.28691 0.29224 0.29481 0.31196 Eigenvalues --- 0.31602 0.31884 0.31905 0.31944 0.31966 Eigenvalues --- 0.32041 0.32095 0.32148 0.32182 0.32219 Eigenvalues --- 0.32381 0.32615 0.33114 0.33148 0.33163 Eigenvalues --- 0.33200 0.33236 0.33269 0.33273 0.33358 Eigenvalues --- 0.33434 0.33775 0.37772 0.39295 0.42574 Eigenvalues --- 0.43263 0.50065 0.50359 0.50471 0.50756 Eigenvalues --- 0.56006 0.56401 0.56556 0.56632 0.56784 Eigenvalues --- 0.56868 0.57017 0.61182 RFO step: Lambda=-1.41283007D-02 EMin= 2.30006825D-03 Quartic linear search produced a step of 0.67583. Iteration 1 RMS(Cart)= 0.15578045 RMS(Int)= 0.00337857 Iteration 2 RMS(Cart)= 0.01261472 RMS(Int)= 0.00062271 Iteration 3 RMS(Cart)= 0.00003770 RMS(Int)= 0.00062256 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00062256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94378 0.00501 0.03177 -0.01521 0.01657 2.96035 R2 2.89697 -0.00295 0.00023 -0.01630 -0.01608 2.88090 R3 2.08968 -0.00471 -0.01158 -0.00804 -0.01962 2.07005 R4 2.07826 -0.00492 -0.01459 -0.00483 -0.01941 2.05885 R5 2.76168 -0.03950 -0.05749 -0.12175 -0.17925 2.58243 R6 2.90066 0.00673 0.03274 -0.00930 0.02343 2.92409 R7 2.86884 0.00564 0.00827 0.01777 0.02603 2.89488 R8 2.59986 0.01759 0.04360 -0.00486 0.03878 2.63864 R9 2.60372 0.01983 0.04523 -0.00030 0.04496 2.64868 R10 2.59939 0.01724 0.04434 -0.00688 0.03748 2.63687 R11 2.06321 -0.00544 -0.01680 -0.00399 -0.02079 2.04242 R12 2.59736 0.01929 0.04367 -0.00017 0.04348 2.64084 R13 2.06966 -0.00539 -0.01220 -0.00983 -0.02203 2.04763 R14 2.59514 0.01776 0.03827 0.00294 0.04117 2.63631 R15 2.06920 -0.00545 -0.01115 -0.01138 -0.02253 2.04667 R16 2.60098 0.01774 0.04352 -0.00398 0.03953 2.64051 R17 2.06973 -0.00543 -0.01210 -0.01014 -0.02224 2.04749 R18 2.06799 -0.00544 -0.01259 -0.00951 -0.02210 2.04589 R19 2.60754 0.02029 0.04358 0.00381 0.04741 2.65495 R20 2.60592 0.01872 0.04212 0.00137 0.04351 2.64944 R21 2.06334 -0.00604 -0.01520 -0.00890 -0.02410 2.03925 R22 2.59530 0.01474 0.03807 -0.00582 0.03225 2.62755 R23 2.60037 0.02013 0.04451 0.00113 0.04561 2.64598 R24 2.06787 -0.00513 -0.01207 -0.00864 -0.02071 2.04716 R25 2.59306 0.01655 0.03984 -0.00300 0.03680 2.62986 R26 2.06947 -0.00579 -0.01282 -0.01094 -0.02375 2.04572 R27 2.60165 0.01930 0.04394 0.00008 0.04402 2.64566 R28 2.06758 -0.00484 -0.01101 -0.00860 -0.01961 2.04798 R29 2.06210 -0.00500 -0.01006 -0.01038 -0.02043 2.04167 R30 2.90431 -0.00534 -0.00686 -0.02058 -0.02744 2.87687 R31 2.08260 -0.00481 -0.01852 0.00050 -0.01802 2.06458 R32 2.08592 -0.00531 -0.01295 -0.00915 -0.02209 2.06382 R33 2.89708 -0.00280 -0.00725 -0.00577 -0.01302 2.88406 R34 2.71419 0.00651 0.01386 0.00942 0.02333 2.73752 R35 2.69941 0.00286 0.00464 0.00662 0.01128 2.71069 R36 2.08374 -0.00566 -0.01387 -0.00959 -0.02346 2.06028 R37 2.08040 -0.00619 -0.01749 -0.00752 -0.02502 2.05538 R38 2.08090 -0.00595 -0.01643 -0.00768 -0.02411 2.05679 R39 2.67710 0.00281 0.00535 0.00334 0.00872 2.68582 R40 2.87296 0.00021 -0.00274 0.00072 -0.00211 2.87084 R41 2.08784 -0.00523 -0.01431 -0.00708 -0.02139 2.06645 R42 2.08521 -0.00637 -0.01616 -0.01029 -0.02645 2.05876 R43 2.67204 0.00290 0.00717 0.00086 0.00805 2.68009 R44 2.08237 -0.00707 -0.01917 -0.00987 -0.02905 2.05332 R45 2.09272 -0.00452 -0.01181 -0.00690 -0.01871 2.07401 A1 1.99346 -0.00301 0.03773 -0.07949 -0.04226 1.95120 A2 1.95638 0.00087 -0.01338 0.00901 -0.00516 1.95122 A3 1.84626 0.00073 -0.00665 0.02433 0.01769 1.86395 A4 1.94391 -0.00046 -0.02711 0.01550 -0.01236 1.93155 A5 1.87498 0.00235 0.00472 0.02866 0.03351 1.90849 A6 1.83707 -0.00006 0.00449 0.01164 0.01606 1.85313 A7 1.88845 0.00286 0.03248 0.00572 0.03885 1.92729 A8 1.87881 -0.00008 0.00414 -0.03134 -0.03283 1.84598 A9 2.03330 -0.00554 -0.03182 -0.03488 -0.06961 1.96370 A10 1.87424 0.00388 0.01836 0.06052 0.07897 1.95321 A11 1.82776 0.00073 -0.00833 0.04020 0.03403 1.86180 A12 1.95406 -0.00088 -0.00766 -0.02775 -0.04043 1.91363 A13 2.08168 -0.00043 0.02034 -0.02922 -0.00921 2.07247 A14 2.13106 0.00224 -0.00699 0.02472 0.01742 2.14848 A15 2.06806 -0.00174 -0.01306 0.00690 -0.00629 2.06177 A16 2.10705 0.00061 0.00335 -0.00121 0.00211 2.10915 A17 2.05261 -0.00364 -0.01572 -0.01045 -0.02639 2.02622 A18 2.12343 0.00304 0.01245 0.01201 0.02424 2.14767 A19 2.10086 0.00095 0.00575 -0.00161 0.00414 2.10500 A20 2.08352 0.00038 0.00083 0.00362 0.00437 2.08789 A21 2.09876 -0.00132 -0.00654 -0.00187 -0.00849 2.09027 A22 2.08337 -0.00099 -0.00634 0.00211 -0.00429 2.07908 A23 2.09863 0.00095 0.00618 -0.00096 0.00515 2.10378 A24 2.10109 0.00004 0.00020 -0.00092 -0.00079 2.10030 A25 2.09480 -0.00026 -0.00056 -0.00063 -0.00124 2.09356 A26 2.09585 -0.00012 -0.00185 0.00115 -0.00077 2.09508 A27 2.09242 0.00039 0.00247 -0.00029 0.00212 2.09454 A28 2.11197 0.00144 0.01093 -0.00517 0.00579 2.11776 A29 2.08470 -0.00063 -0.00561 0.00373 -0.00196 2.08274 A30 2.08647 -0.00081 -0.00529 0.00157 -0.00381 2.08266 A31 2.06916 -0.00020 0.00446 -0.00752 -0.00328 2.06589 A32 2.15902 0.00219 -0.00101 0.01496 0.01373 2.17276 A33 2.05490 -0.00200 -0.00348 -0.00786 -0.01143 2.04347 A34 2.07818 -0.00263 -0.00782 -0.01224 -0.02018 2.05801 A35 2.11706 0.00088 0.00064 0.00445 0.00506 2.12213 A36 2.08793 0.00175 0.00718 0.00769 0.01474 2.10267 A37 2.09885 0.00120 0.00360 0.00238 0.00597 2.10482 A38 2.09264 -0.00099 -0.00329 -0.00276 -0.00605 2.08659 A39 2.09169 -0.00021 -0.00031 0.00038 0.00005 2.09175 A40 2.08034 -0.00130 -0.00372 -0.00457 -0.00833 2.07201 A41 2.10063 0.00087 0.00306 0.00268 0.00575 2.10638 A42 2.10221 0.00043 0.00066 0.00191 0.00259 2.10480 A43 2.09757 0.00043 0.00054 0.00273 0.00324 2.10081 A44 2.09096 0.00026 0.00081 0.00155 0.00236 2.09332 A45 2.09465 -0.00068 -0.00134 -0.00427 -0.00561 2.08904 A46 2.11755 0.00079 0.00246 0.00296 0.00545 2.12301 A47 2.10224 -0.00182 -0.00797 -0.00524 -0.01324 2.08900 A48 2.06338 0.00103 0.00550 0.00224 0.00771 2.07109 A49 1.99814 0.00396 0.01825 0.00351 0.02174 2.01988 A50 1.86786 -0.00415 -0.02294 -0.00972 -0.03272 1.83514 A51 1.91886 0.00221 0.00995 0.01939 0.02977 1.94863 A52 1.90588 0.00166 0.01216 0.00432 0.01683 1.92271 A53 1.89393 -0.00464 -0.02223 -0.01581 -0.03828 1.85564 A54 1.87545 0.00090 0.00428 -0.00180 0.00288 1.87832 A55 1.92581 0.00196 0.00533 0.01954 0.02484 1.95065 A56 1.95259 0.00158 0.01264 -0.00448 0.00829 1.96088 A57 1.91638 -0.00062 -0.00083 0.00078 -0.00019 1.91619 A58 1.90188 -0.00246 -0.01043 -0.01566 -0.02614 1.87573 A59 1.91160 0.00074 0.00161 0.00591 0.00708 1.91867 A60 1.85401 -0.00133 -0.00889 -0.00704 -0.01600 1.83801 A61 1.94363 -0.00106 -0.00056 -0.00903 -0.00966 1.93398 A62 1.92503 -0.00222 -0.00792 -0.00795 -0.01595 1.90908 A63 1.93671 -0.00135 -0.00438 -0.00837 -0.01288 1.92383 A64 1.88332 0.00208 0.00609 0.01461 0.02067 1.90399 A65 1.88724 0.00099 0.00184 0.00365 0.00539 1.89263 A66 1.88594 0.00179 0.00565 0.00842 0.01393 1.89988 A67 1.89071 -0.00033 0.00658 0.00105 0.00764 1.89835 A68 1.79167 0.00043 -0.00383 0.00338 -0.00057 1.79110 A69 1.91255 0.00076 0.00552 0.01448 0.02006 1.93261 A70 1.92233 -0.00071 0.00125 -0.01865 -0.01738 1.90495 A71 1.94282 -0.00080 -0.00379 -0.00137 -0.00517 1.93765 A72 1.98634 0.00014 0.00171 -0.00082 0.00087 1.98721 A73 1.90499 0.00022 -0.00063 0.00323 0.00263 1.90761 A74 1.78206 0.00094 0.00450 -0.00174 0.00273 1.78478 A75 1.98893 0.00077 0.00171 0.00464 0.00642 1.99536 A76 1.94325 -0.00127 -0.00653 -0.00308 -0.00987 1.93339 A77 1.91277 -0.00107 -0.00239 -0.01411 -0.01646 1.89631 A78 1.91291 0.00151 0.00766 0.02575 0.03349 1.94640 A79 1.91878 -0.00071 -0.00385 -0.00965 -0.01346 1.90531 A80 1.86733 0.00050 0.00374 0.00997 0.01371 1.88104 D1 0.59043 0.00025 0.00789 0.06236 0.06957 0.66000 D2 2.61092 0.00622 0.04657 0.11987 0.16547 2.77638 D3 -1.46159 0.00070 0.01381 0.02858 0.04356 -1.41802 D4 2.82226 -0.00222 -0.00862 0.02329 0.01425 2.83651 D5 -1.44044 0.00375 0.03006 0.08080 0.11014 -1.33030 D6 0.77024 -0.00176 -0.00270 -0.01049 -0.01176 0.75848 D7 -1.46785 -0.00145 -0.01394 0.05544 0.04104 -1.42681 D8 0.55263 0.00452 0.02474 0.11296 0.13694 0.68957 D9 2.76332 -0.00099 -0.00802 0.02166 0.01503 2.77835 D10 -2.62616 -0.00271 -0.02037 -0.07157 -0.09147 -2.71763 D11 -0.51167 -0.00107 -0.00948 -0.07084 -0.08028 -0.59195 D12 1.52005 -0.00116 -0.01181 -0.06826 -0.08023 1.43983 D13 1.41885 -0.00094 -0.01098 -0.02994 -0.04070 1.37815 D14 -2.74985 0.00069 -0.00009 -0.02921 -0.02951 -2.77936 D15 -0.71812 0.00060 -0.00242 -0.02664 -0.02946 -0.74758 D16 -0.58436 -0.00198 -0.00472 -0.06853 -0.07288 -0.65725 D17 1.53013 -0.00035 0.00618 -0.06780 -0.06170 1.46843 D18 -2.72133 -0.00044 0.00385 -0.06523 -0.06165 -2.78298 D19 -1.64096 -0.00531 -0.03288 -0.09154 -0.12431 -1.76526 D20 1.42523 -0.00438 -0.02910 -0.05363 -0.08248 1.34275 D21 0.38886 -0.00004 0.01518 -0.06991 -0.05459 0.33427 D22 -2.82814 0.00089 0.01896 -0.03200 -0.01277 -2.84091 D23 2.38584 0.00265 0.01203 -0.00088 0.01069 2.39653 D24 -0.83116 0.00358 0.01581 0.03703 0.05251 -0.77865 D25 3.12253 0.00156 0.01260 0.01270 0.02382 -3.13684 D26 -0.00331 0.00238 0.01563 0.04506 0.05940 0.05609 D27 1.03750 0.00066 -0.00369 -0.00316 -0.00703 1.03047 D28 -2.08834 0.00148 -0.00065 0.02921 0.02854 -2.05979 D29 -0.98787 -0.00393 -0.01686 -0.08444 -0.09991 -1.08777 D30 2.16948 -0.00311 -0.01383 -0.05208 -0.06433 2.10515 D31 3.08541 0.00053 0.00135 0.01899 0.01991 3.10532 D32 -0.04179 -0.00052 -0.00375 -0.00826 -0.01186 -0.05364 D33 0.01649 -0.00054 -0.00251 -0.01839 -0.02086 -0.00437 D34 -3.11070 -0.00159 -0.00761 -0.04564 -0.05263 3.11985 D35 -3.09230 -0.00042 -0.00230 -0.01714 -0.01944 -3.11174 D36 0.03913 0.00011 0.00032 -0.00275 -0.00249 0.03663 D37 -0.02554 0.00056 0.00295 0.01898 0.02201 -0.00354 D38 3.10588 0.00110 0.00556 0.03337 0.03896 -3.13835 D39 0.00147 0.00018 0.00071 0.00646 0.00712 0.00859 D40 -3.12981 -0.00040 -0.00206 -0.00960 -0.01185 3.14152 D41 3.12807 0.00122 0.00566 0.03464 0.04072 -3.11439 D42 -0.00321 0.00064 0.00289 0.01858 0.02175 0.01854 D43 -0.01077 0.00013 0.00042 0.00545 0.00601 -0.00476 D44 -3.13787 -0.00049 -0.00256 -0.01322 -0.01578 3.12953 D45 3.12043 0.00072 0.00328 0.02168 0.02508 -3.13768 D46 -0.00668 0.00010 0.00029 0.00301 0.00329 -0.00339 D47 0.00184 -0.00010 0.00012 -0.00496 -0.00490 -0.00306 D48 -3.12282 -0.00069 -0.00334 -0.02047 -0.02386 3.13650 D49 3.12892 0.00053 0.00317 0.01373 0.01690 -3.13737 D50 0.00427 -0.00005 -0.00028 -0.00178 -0.00207 0.00220 D51 0.01660 -0.00024 -0.00168 -0.00752 -0.00931 0.00729 D52 -3.11481 -0.00078 -0.00429 -0.02193 -0.02627 -3.14108 D53 3.14129 0.00034 0.00171 0.00797 0.00962 -3.13227 D54 0.00988 -0.00020 -0.00090 -0.00644 -0.00734 0.00254 D55 -0.00570 0.00044 0.00099 0.01954 0.02051 0.01482 D56 3.14131 0.00122 0.00539 0.03977 0.04486 -3.09702 D57 3.12108 -0.00029 -0.00185 -0.01067 -0.01220 3.10889 D58 -0.01509 0.00049 0.00256 0.00956 0.01215 -0.00295 D59 3.13503 -0.00151 -0.00618 -0.04872 -0.05489 3.08014 D60 -0.00082 -0.00124 -0.00503 -0.04129 -0.04635 -0.04717 D61 0.00907 -0.00071 -0.00322 -0.01660 -0.01979 -0.01072 D62 -3.12678 -0.00044 -0.00207 -0.00917 -0.01125 -3.13803 D63 0.00915 -0.00002 -0.00037 0.00154 0.00106 0.01021 D64 -3.13148 -0.00029 -0.00186 -0.00623 -0.00817 -3.13966 D65 -3.12700 0.00079 0.00405 0.02194 0.02612 -3.10088 D66 0.01555 0.00051 0.00256 0.01416 0.01689 0.03244 D67 0.00325 -0.00023 -0.00117 -0.00584 -0.00697 -0.00371 D68 3.13865 -0.00007 -0.00031 -0.00235 -0.00263 3.13603 D69 -3.13930 0.00004 0.00031 0.00193 0.00229 -3.13701 D70 -0.00390 0.00020 0.00117 0.00542 0.00663 0.00273 D71 -0.00918 0.00002 0.00050 -0.00109 -0.00056 -0.00974 D72 3.13212 0.00020 0.00105 0.00447 0.00555 3.13767 D73 3.13861 -0.00014 -0.00036 -0.00459 -0.00491 3.13370 D74 -0.00328 0.00004 0.00019 0.00097 0.00120 -0.00208 D75 0.00294 0.00046 0.00174 0.01260 0.01437 0.01732 D76 3.13892 0.00019 0.00058 0.00531 0.00585 -3.13842 D77 -3.13836 0.00027 0.00119 0.00703 0.00828 -3.13007 D78 -0.00238 0.00000 0.00003 -0.00027 -0.00024 -0.00262 D79 -3.06734 -0.00063 -0.00556 -0.01689 -0.02222 -3.08956 D80 -0.94685 -0.00133 -0.00666 -0.02625 -0.03244 -0.97929 D81 1.10713 -0.00240 -0.01042 -0.03726 -0.04734 1.05979 D82 1.12242 0.00086 0.00316 -0.00988 -0.00701 1.11541 D83 -3.04027 0.00017 0.00206 -0.01924 -0.01723 -3.05751 D84 -0.98629 -0.00091 -0.00170 -0.03025 -0.03214 -1.01843 D85 -0.91690 0.00146 0.00353 -0.00126 0.00198 -0.91491 D86 1.20360 0.00077 0.00243 -0.01063 -0.00824 1.19536 D87 -3.02561 -0.00031 -0.00133 -0.02164 -0.02314 -3.04875 D88 -3.10101 0.00006 0.00264 -0.00220 0.00026 -3.10075 D89 -1.01048 0.00052 0.00467 0.00501 0.00945 -1.00103 D90 1.07886 0.00044 0.00367 0.00496 0.00843 1.08730 D91 1.03187 -0.00155 -0.00974 0.00109 -0.00849 1.02338 D92 3.12240 -0.00109 -0.00771 0.00830 0.00070 3.12310 D93 -1.07145 -0.00117 -0.00871 0.00825 -0.00032 -1.07176 D94 -0.98944 0.00102 0.00600 0.01502 0.02111 -0.96833 D95 1.10109 0.00147 0.00803 0.02223 0.03030 1.13139 D96 -3.09275 0.00139 0.00703 0.02218 0.02928 -3.06347 D97 2.02268 -0.00141 -0.00304 -0.01884 -0.02200 2.00068 D98 -2.12627 0.00041 0.00491 -0.00793 -0.00343 -2.12970 D99 -0.06829 -0.00070 -0.00368 -0.01282 -0.01633 -0.08462 D100 -2.46753 0.00038 -0.00377 0.02383 0.01980 -2.44773 D101 1.69839 -0.00212 -0.01085 -0.00462 -0.01566 1.68273 D102 -0.35314 0.00114 0.00565 0.01469 0.02015 -0.33299 D103 0.42486 0.00046 0.00114 0.00594 0.00706 0.43192 D104 -1.64124 0.00082 0.00503 -0.00073 0.00424 -1.63699 D105 2.54607 0.00052 0.00158 -0.00221 -0.00058 2.54549 D106 -0.62622 -0.00014 0.00265 0.00484 0.00753 -0.61869 D107 -2.68699 0.00018 0.00192 0.02054 0.02246 -2.66453 D108 1.41375 0.00156 0.01117 0.03240 0.04351 1.45726 D109 1.41844 0.00061 0.00524 0.02296 0.02823 1.44667 D110 -0.64233 0.00094 0.00451 0.03866 0.04316 -0.59918 D111 -2.82478 0.00232 0.01375 0.05053 0.06421 -2.76057 D112 -2.70317 0.00037 0.00270 0.02555 0.02831 -2.67486 D113 1.51924 0.00070 0.00197 0.04125 0.04323 1.56248 D114 -0.66320 0.00208 0.01122 0.05312 0.06429 -0.59891 D115 0.60106 -0.00021 -0.00146 -0.01098 -0.01256 0.58850 D116 2.71539 0.00070 0.00187 -0.01311 -0.01128 2.70410 D117 -1.46067 0.00011 0.00044 -0.01771 -0.01758 -1.47825 Item Value Threshold Converged? Maximum Force 0.039496 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.639180 0.001800 NO RMS Displacement 0.157235 0.001200 NO Predicted change in Energy=-1.334336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194118 0.198274 0.099039 2 6 0 0.238292 0.180662 1.664868 3 8 0 1.530516 0.116788 2.104838 4 6 0 -0.462921 1.482787 2.119945 5 6 0 0.323963 2.564574 2.520236 6 6 0 -0.261020 3.773838 2.897783 7 6 0 -1.650360 3.924330 2.892831 8 6 0 -2.448279 2.849784 2.499242 9 6 0 -1.855124 1.644862 2.113533 10 1 0 -2.483964 0.817680 1.809493 11 1 0 -3.527238 2.948595 2.494358 12 1 0 -2.103637 4.859841 3.196744 13 1 0 0.368478 4.600513 3.205092 14 1 0 1.391612 2.396929 2.532791 15 6 0 -0.488495 -1.030146 2.258541 16 6 0 -0.529368 -1.164730 3.656424 17 1 0 -0.056995 -0.398602 4.251753 18 6 0 -1.125007 -2.263783 4.265212 19 6 0 -1.695877 -3.283363 3.493782 20 6 0 -1.659321 -3.172866 2.106994 21 6 0 -1.072137 -2.055577 1.501232 22 1 0 -1.061537 -1.996613 0.422492 23 1 0 -2.091982 -3.952296 1.490723 24 1 0 -2.155448 -4.142170 3.966174 25 1 0 -1.139431 -2.333161 5.346204 26 6 0 1.254863 -0.713380 -0.507443 27 6 0 1.694869 -0.365167 -1.922634 28 6 0 2.701612 -1.374901 -2.466807 29 1 0 3.037042 -1.088527 -3.463868 30 1 0 3.561227 -1.421658 -1.802065 31 1 0 2.248920 -2.362901 -2.526428 32 8 0 0.582460 -0.317471 -2.849351 33 6 0 0.430612 1.017384 -3.313164 34 6 0 1.824921 1.592573 -3.131555 35 8 0 2.262747 0.951890 -1.944441 36 1 0 1.848767 2.667586 -2.975302 37 1 0 2.465231 1.338345 -3.985907 38 1 0 -0.299129 1.558111 -2.704167 39 1 0 0.092715 0.999563 -4.348732 40 1 0 2.105187 -0.656090 0.176142 41 1 0 0.923393 -1.753591 -0.536305 42 1 0 -0.800130 -0.058002 -0.282729 43 1 0 0.382159 1.226055 -0.209683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566551 0.000000 3 O 2.411603 1.366563 0.000000 4 C 2.483090 1.547361 2.416603 0.000000 5 C 3.387983 2.534173 2.760431 1.396310 0.000000 6 C 4.563417 3.831489 4.148780 2.427902 1.395374 7 C 5.009078 4.369205 5.023572 2.822853 2.426049 8 C 4.446768 3.877894 4.843101 2.440122 2.786954 9 C 3.217172 2.593756 3.714517 1.401620 2.399937 10 H 3.237505 2.799533 4.085893 2.150201 3.382492 11 H 5.210596 4.746443 5.809624 3.417429 3.870387 12 H 6.050261 5.452154 6.074197 3.905885 3.408688 13 H 5.390516 4.682341 4.760743 3.404259 2.148500 14 H 3.491593 2.644859 2.324108 2.108409 1.080804 15 C 2.576515 1.531902 2.327120 2.516882 3.694670 16 C 3.877654 2.523029 2.879727 3.061785 3.990840 17 H 4.202899 2.667343 2.719386 2.872109 3.453071 18 C 5.015856 3.820430 4.169669 4.367758 5.334556 19 C 5.217103 4.368685 4.888743 5.111145 6.263060 20 C 4.339551 3.878474 4.582236 4.806937 6.084604 21 C 2.940985 2.597068 3.443444 3.643346 4.932875 22 H 2.549279 2.823753 3.743727 3.917386 5.208125 23 H 4.938652 4.747826 5.482434 5.708756 7.026115 24 H 6.270140 5.450952 5.932085 6.157382 7.295111 25 H 5.976559 4.665797 4.861823 5.042605 5.840841 26 C 1.524504 2.559621 2.754846 3.831070 4.558333 27 C 2.580093 3.910207 4.059535 4.940996 5.495622 28 C 3.917394 5.055538 4.949398 6.262503 6.785520 29 H 4.736283 5.978944 5.893462 7.073922 7.517675 30 H 4.192350 5.062504 4.664172 6.325483 6.712094 31 H 4.204154 5.298991 5.302225 6.613032 7.311244 32 O 3.018245 4.554641 5.062744 5.387732 6.099628 33 C 3.517101 5.051524 5.601393 5.525729 6.036036 34 C 3.878186 5.245623 5.448342 5.729270 5.927934 35 O 3.003826 4.209551 4.198835 4.922434 5.127668 36 H 4.276322 5.505415 5.693476 5.719195 5.704084 37 H 4.810873 6.183101 6.281964 6.773209 6.958345 38 H 3.154427 4.612445 5.343364 4.827480 5.356827 39 H 4.520511 6.070846 6.670467 6.510455 7.048792 40 H 2.094772 2.530169 2.155796 3.866309 4.363509 41 H 2.178367 3.009295 3.292803 4.410405 5.324313 42 H 1.095424 2.220002 3.341098 2.874123 3.999763 43 H 1.089496 2.151159 2.811797 2.491433 3.040966 6 7 8 9 10 6 C 0.000000 7 C 1.397475 0.000000 8 C 2.407657 1.395076 0.000000 9 C 2.772861 2.417687 1.397299 0.000000 10 H 3.855480 3.394082 2.146271 1.082640 0.000000 11 H 3.392928 2.152560 1.083485 2.154232 2.469466 12 H 2.159633 1.083053 2.155368 3.401646 4.290476 13 H 1.083558 2.151845 3.390780 3.856395 4.939023 14 H 2.181810 3.422890 3.866648 3.358970 4.247032 15 C 4.851663 5.128263 4.353453 3.007385 2.756447 16 C 5.003699 5.266709 4.597566 3.468709 3.340889 17 H 4.391369 4.803460 4.397903 3.461358 3.651596 18 C 6.250536 6.360202 5.569404 4.521094 4.168060 19 C 7.226211 7.232846 6.258651 5.120337 4.502939 20 C 7.130027 7.140575 6.086758 4.821709 4.085706 21 C 6.048995 6.166861 5.191566 3.831609 3.216191 22 H 6.329771 6.442581 5.451927 4.092644 3.444896 23 H 8.063833 8.012627 6.885664 5.636681 4.796659 24 H 8.209355 8.153258 7.150180 6.083766 5.418423 25 H 6.637907 6.740644 6.056500 5.175620 4.923808 26 C 5.833403 6.442867 5.953953 4.701365 4.657377 27 C 6.647804 7.264919 6.859634 5.738755 5.726303 28 C 8.004095 8.703289 8.308489 7.131783 7.069961 29 H 8.659701 9.354577 9.008759 7.906460 7.869147 30 H 7.980685 8.819426 8.535844 7.353388 7.389338 31 H 8.566297 9.170716 8.630941 7.377979 7.163554 32 O 7.104915 7.480041 6.915514 5.867093 5.691779 33 C 6.830247 7.162064 6.740162 5.921770 5.897140 34 C 6.742551 7.335387 7.179603 6.407528 6.601584 35 O 6.146538 6.895434 6.748488 5.822733 6.053205 36 H 6.337833 6.946818 6.961928 6.376599 6.714833 37 H 7.794182 8.422734 8.275518 7.480815 7.638867 38 H 6.024346 6.225047 5.776048 5.063485 5.069011 39 H 7.767479 8.002051 7.534901 6.780218 6.678031 40 H 5.712314 6.516501 6.198549 4.973121 5.089218 41 H 6.614248 7.114912 6.463264 5.127502 4.870758 42 H 5.008922 5.163918 4.348676 3.123272 2.824803 43 H 4.069549 4.586656 4.241008 3.252409 3.529661 11 12 13 14 15 11 H 0.000000 12 H 2.484522 0.000000 13 H 4.290755 2.485694 0.000000 14 H 4.949839 4.327070 2.520828 0.000000 15 C 5.011980 6.179065 5.773619 3.918527 0.000000 16 C 5.220829 6.243803 5.852166 4.199777 1.404941 17 H 5.131740 5.740472 5.125200 3.587240 2.134932 18 C 6.006290 7.269481 7.104428 5.572871 2.440027 19 C 6.571912 8.158816 8.154778 6.536193 2.839116 20 C 6.411820 8.118457 8.108218 6.364912 2.446436 21 C 5.661762 7.194564 7.020116 5.192203 1.402021 22 H 5.901473 7.469498 7.301361 5.456603 2.152560 23 H 7.119659 8.975768 9.063303 7.316693 3.420480 24 H 7.370685 9.034983 9.131481 7.576017 3.921663 25 H 6.459999 7.568959 7.411746 6.057658 3.413975 26 C 6.729737 7.487410 6.542633 4.351522 3.284860 27 C 7.600082 8.242414 7.260225 5.250900 4.763560 28 C 9.061145 9.697331 8.562682 6.398342 5.711791 29 H 9.741077 10.304048 9.163047 7.128517 6.721517 30 H 9.370416 9.825274 8.457648 6.170884 5.748222 31 H 9.315808 10.191538 9.212791 6.999047 5.671474 32 O 7.490796 8.400889 7.803116 6.081952 5.267391 33 C 7.288448 7.972816 7.438436 6.082915 6.006750 34 C 7.882595 8.133633 7.163939 5.737557 6.425239 35 O 7.563973 7.795458 6.589263 4.784624 5.400265 36 H 7.674476 7.649943 6.642644 5.533654 6.821226 37 H 8.971980 9.212272 8.169980 6.690791 7.302560 38 H 6.275252 6.998458 6.679913 5.566682 5.600304 39 H 7.983149 8.755565 8.372762 7.141088 6.936396 40 H 7.077577 7.567280 6.310512 3.922232 3.347162 41 H 7.148677 8.175331 7.394634 5.183184 3.213715 42 H 4.918227 6.163687 5.935680 4.331001 2.738655 43 H 5.055924 5.566626 4.800816 3.148191 3.455519 16 17 18 19 20 16 C 0.000000 17 H 1.079123 0.000000 18 C 1.390441 2.149356 0.000000 19 C 2.424006 3.403278 1.400193 0.000000 20 C 2.776713 3.855383 2.402047 1.391663 0.000000 21 C 2.394380 3.367706 2.772315 2.422141 1.400024 22 H 3.381353 4.269190 3.852519 3.389828 2.139734 23 H 3.860382 4.938948 3.388791 2.148630 1.083742 24 H 3.406645 4.301089 2.163232 1.082548 2.154587 25 H 2.143074 2.472247 1.083312 2.154991 3.386425 26 C 4.552470 4.946716 5.553896 5.596559 4.623507 27 C 6.059077 6.418193 7.060162 7.024997 5.947408 28 C 6.926570 7.328174 7.794435 7.649102 6.570394 29 H 7.963896 8.341455 8.856780 8.696362 7.578575 30 H 6.825986 7.126492 7.712446 7.690844 6.752896 31 H 6.883470 7.424248 7.584167 7.256142 6.115472 32 O 6.654255 7.130299 7.571035 7.363604 6.143631 33 C 7.366026 7.711729 8.403439 8.327839 7.162690 34 C 7.695587 7.875255 8.847922 8.947953 7.892512 35 O 6.606487 6.752619 7.770278 7.948732 6.986440 36 H 8.020097 8.078599 9.251312 9.477729 8.499840 37 H 8.581272 8.788496 9.692580 9.727320 8.630550 38 H 6.922715 7.229950 7.991319 7.987825 6.883279 39 H 8.315869 8.714679 9.291518 9.113042 7.883856 40 H 4.394537 4.620816 5.453377 5.688356 4.922791 41 H 4.476187 5.071751 5.245074 5.044044 3.958760 42 H 4.100619 4.607579 5.065054 5.046518 4.018875 43 H 4.636110 4.768310 5.871559 6.194250 5.374489 21 22 23 24 25 21 C 0.000000 22 H 1.080403 0.000000 23 H 2.153542 2.455124 0.000000 24 H 3.406373 4.284594 2.483533 0.000000 25 H 3.855566 4.935815 4.288786 2.491845 0.000000 26 C 3.354280 2.806630 5.068000 6.587873 6.528515 27 C 4.715577 3.969762 6.233679 7.985534 8.046258 28 C 5.518137 4.784963 6.729307 8.522445 8.758711 29 H 6.517112 5.720731 7.684793 9.565156 9.829008 30 H 5.725529 5.162284 7.014654 8.564704 8.603765 31 H 5.229332 4.448531 6.124306 8.044759 8.570889 32 O 4.968528 4.028299 6.261057 8.281053 8.613654 33 C 5.905908 5.026511 7.357890 9.289643 9.416785 34 C 6.569982 5.817658 8.212988 9.955319 9.801590 35 O 5.660297 5.034571 7.403720 8.966898 8.690217 36 H 7.132973 6.462942 8.904927 10.516207 10.157965 37 H 7.358014 6.556982 8.874264 10.706181 10.656540 38 H 5.598362 4.795135 7.153742 8.968421 8.980901 39 H 6.701704 5.750995 7.961976 10.031417 10.325552 40 H 3.716156 3.447584 5.496302 6.683570 6.330060 41 H 2.867907 2.217724 4.246839 5.954569 6.260596 42 H 2.691989 2.079394 4.469848 6.047354 6.080819 43 H 3.976344 3.587407 5.985656 7.259137 6.771346 26 27 28 29 30 26 C 0.000000 27 C 1.522375 0.000000 28 C 2.523847 1.526177 0.000000 29 H 3.472369 2.167966 1.090253 0.000000 30 H 2.738069 2.148023 1.087661 1.774073 0.000000 31 H 2.790228 2.159278 1.088407 1.767472 1.769969 32 O 2.468482 1.448632 2.399021 2.645210 3.345010 33 C 3.398089 2.333103 3.405405 3.354259 4.246540 34 C 3.539541 2.304594 3.164866 2.961076 3.723962 35 O 2.419487 1.434433 2.424752 2.659228 2.709253 36 H 4.227763 3.213936 4.162644 3.969771 4.585948 37 H 4.215955 2.784332 3.118532 2.547392 3.686189 38 H 3.521386 2.878510 4.202778 4.325723 4.959351 39 H 4.363515 3.211750 3.998257 3.716473 4.937449 40 H 1.092530 2.158207 2.803140 3.782199 2.572829 41 H 1.092128 2.108270 2.651850 3.671572 2.944571 42 H 2.168643 3.001443 4.332045 5.089746 4.815535 43 H 2.147483 2.681305 4.152041 4.795353 4.433119 31 32 33 34 35 31 H 0.000000 32 O 2.658036 0.000000 33 C 3.918102 1.421274 0.000000 34 C 4.023895 2.296001 1.519185 0.000000 35 O 3.365522 2.292052 2.287883 1.418240 0.000000 36 H 5.066301 3.244991 2.201927 1.086571 2.043933 37 H 3.984482 2.752874 2.166858 1.097518 2.087565 38 H 4.679581 2.077519 1.093520 2.166896 2.740053 39 H 4.390464 2.054890 1.089446 2.198572 3.239124 40 H 3.199649 3.403964 4.216631 4.009476 2.665952 41 H 2.467564 2.743876 3.953742 4.329537 3.331117 42 H 4.432093 2.926846 3.443069 4.210832 3.628000 43 H 4.661836 3.064383 3.110866 3.279213 2.573162 36 37 38 39 40 36 H 0.000000 37 H 1.779952 0.000000 38 H 2.432675 3.054970 0.000000 39 H 2.784301 2.423891 1.780481 0.000000 40 H 4.587392 4.629261 4.356559 5.221659 0.000000 41 H 5.133403 4.882324 4.142650 4.775404 1.763158 42 H 4.657836 5.130877 2.954012 4.295114 3.001523 43 H 3.446389 4.314124 2.607080 4.155335 2.580728 41 42 43 41 H 0.000000 42 H 2.431018 0.000000 43 H 3.045966 1.746982 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.649818 -0.021786 0.180668 2 6 0 0.730560 -0.010020 -0.559940 3 8 0 0.548279 -0.115717 -1.910161 4 6 0 1.404860 1.327354 -0.171259 5 6 0 1.372622 2.385220 -1.082061 6 6 0 1.928938 3.623730 -0.760079 7 6 0 2.540393 3.828405 0.479746 8 6 0 2.583300 2.778338 1.397218 9 6 0 2.015883 1.543683 1.071477 10 1 0 2.054498 0.735896 1.791268 11 1 0 3.057865 2.919223 2.361003 12 1 0 2.981670 4.786804 0.724181 13 1 0 1.892967 4.431049 -1.481909 14 1 0 0.912399 2.176162 -2.037377 15 6 0 1.628868 -1.179400 -0.144831 16 6 0 2.901293 -1.284496 -0.731131 17 1 0 3.195140 -0.525791 -1.440022 18 6 0 3.750527 -2.347066 -0.442911 19 6 0 3.352270 -3.358618 0.439527 20 6 0 2.092542 -3.277196 1.025344 21 6 0 1.249149 -2.196016 0.742846 22 1 0 0.278172 -2.158944 1.215179 23 1 0 1.762692 -4.051163 1.708478 24 1 0 4.010279 -4.189213 0.660989 25 1 0 4.725594 -2.394347 -0.912564 26 6 0 -1.633975 -0.986158 -0.471664 27 6 0 -3.107869 -0.683618 -0.239863 28 6 0 -4.008729 -1.742621 -0.869293 29 1 0 -5.059965 -1.489463 -0.729775 30 1 0 -3.797291 -1.809808 -1.934087 31 1 0 -3.824738 -2.713118 -0.412224 32 8 0 -3.440459 -0.610793 1.168190 33 6 0 -3.834229 0.719513 1.476817 34 6 0 -4.315628 1.243133 0.134431 35 8 0 -3.427754 0.609489 -0.771979 36 1 0 -4.224579 2.319277 0.015015 37 1 0 -5.356549 0.947103 -0.048312 38 1 0 -2.982727 1.300398 1.841924 39 1 0 -4.608091 0.694383 2.243236 40 1 0 -1.405215 -0.948660 -1.539318 41 1 0 -1.474850 -2.012953 -0.135338 42 1 0 -0.537446 -0.246448 1.246901 43 1 0 -1.046100 0.991506 0.124098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3476416 0.2087272 0.1510909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1789.8480349434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.17D-06 NBF= 720 NBsUse= 717 1.00D-06 EigRej= 9.80D-07 NBFU= 717 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998813 -0.005539 0.005477 0.048088 Ang= -5.58 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. SCF Done: E(RB3LYP) = -962.623112867 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0041 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 -0.005862005 -0.001442576 -0.008202254 2 6 0.021780145 -0.001316115 0.008019178 3 8 -0.005372426 0.003867173 -0.000323348 4 6 -0.008629605 0.004241935 -0.000131842 5 6 -0.005147958 0.000238180 0.000708808 6 6 -0.001935796 -0.003048339 -0.001010992 7 6 0.002517228 -0.003647893 -0.001099605 8 6 0.005046839 -0.001241957 -0.000590239 9 6 0.002067103 0.004271026 0.000684206 10 1 -0.001077812 -0.001381866 -0.000001153 11 1 -0.001605487 0.000025719 0.000088457 12 1 -0.000467728 0.001383737 0.000427414 13 1 0.000836292 0.001541382 0.000574092 14 1 0.002589060 -0.000135554 0.000477638 15 6 -0.010133818 -0.007726715 0.000465564 16 6 -0.001832454 -0.005093792 -0.002149583 17 1 0.000984091 0.001854798 0.001635547 18 6 0.001123565 0.001432573 -0.003847125 19 6 0.001929486 0.003493764 -0.002954906 20 6 0.001827714 0.002745220 0.003206556 21 6 0.000071995 -0.000583907 0.005120279 22 1 -0.001366012 -0.000252987 -0.000813608 23 1 -0.000522306 -0.001026769 -0.001016736 24 1 -0.000625022 -0.001230948 0.000832274 25 1 -0.000259704 -0.000125511 0.001749707 26 6 -0.000817505 0.002443342 -0.003551665 27 6 0.001565061 -0.000012758 0.002419275 28 6 -0.000122883 0.001279699 0.000021296 29 1 0.000247956 0.000738115 -0.001250872 30 1 0.001845320 -0.000551719 0.001347622 31 1 -0.001052216 -0.001765794 -0.000122972 32 8 -0.002666937 -0.000295610 -0.002309768 33 6 0.000328307 -0.000420227 0.002392124 34 6 -0.000185925 -0.003008828 0.000890566 35 8 0.001241322 0.001241598 -0.002499086 36 1 -0.000152804 0.002717917 0.001136992 37 1 0.001537669 -0.000057506 -0.000730078 38 1 -0.001345824 0.000554034 0.000948068 39 1 -0.000262637 -0.000835809 -0.002170407 40 1 0.002612759 -0.000447378 0.000044810 41 1 -0.000317151 -0.001284356 0.001747855 42 1 -0.001181405 0.001886596 -0.000460325 43 1 0.002791505 0.000978105 0.000298235 ------------------------------------------------------------------- Cartesian Forces: Max 0.021780145 RMS 0.003223985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010189869 RMS 0.001576927 Search for a local minimum. Step number 3 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.49D-02 DEPred=-1.33D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 8.4853D-01 1.6431D+00 Trust test= 1.12D+00 RLast= 5.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00253 0.00329 0.00331 0.00609 Eigenvalues --- 0.00641 0.00994 0.01489 0.01891 0.01947 Eigenvalues --- 0.02793 0.02821 0.02829 0.02840 0.02844 Eigenvalues --- 0.02848 0.02850 0.02851 0.02856 0.02860 Eigenvalues --- 0.02860 0.02862 0.02867 0.02868 0.02871 Eigenvalues --- 0.02876 0.03226 0.03549 0.04722 0.04756 Eigenvalues --- 0.04889 0.04954 0.05109 0.05257 0.05547 Eigenvalues --- 0.05667 0.05736 0.06158 0.07439 0.07784 Eigenvalues --- 0.08198 0.08740 0.09008 0.09161 0.10398 Eigenvalues --- 0.10968 0.11079 0.11970 0.12150 0.12578 Eigenvalues --- 0.14763 0.15888 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16046 0.18243 Eigenvalues --- 0.19422 0.19754 0.21646 0.21998 0.22000 Eigenvalues --- 0.22000 0.22037 0.22080 0.22821 0.23037 Eigenvalues --- 0.23619 0.23883 0.25162 0.26394 0.28382 Eigenvalues --- 0.28394 0.28643 0.29188 0.30129 0.31402 Eigenvalues --- 0.31883 0.31904 0.31936 0.31966 0.32034 Eigenvalues --- 0.32094 0.32147 0.32182 0.32218 0.32380 Eigenvalues --- 0.32598 0.32846 0.33128 0.33163 0.33181 Eigenvalues --- 0.33200 0.33238 0.33272 0.33281 0.33369 Eigenvalues --- 0.33752 0.34484 0.37802 0.39280 0.42594 Eigenvalues --- 0.43305 0.50171 0.50517 0.50647 0.50951 Eigenvalues --- 0.55977 0.56419 0.56550 0.56669 0.56782 Eigenvalues --- 0.56864 0.57022 0.63936 RFO step: Lambda=-3.87198634D-03 EMin= 2.30069608D-03 Quartic linear search produced a step of 0.02601. Iteration 1 RMS(Cart)= 0.08820070 RMS(Int)= 0.00213640 Iteration 2 RMS(Cart)= 0.00484315 RMS(Int)= 0.00009887 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00009879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96035 0.01011 0.00043 0.03626 0.03669 2.99704 R2 2.88090 0.00221 -0.00042 0.00668 0.00626 2.88716 R3 2.07005 0.00079 -0.00051 0.00107 0.00056 2.07061 R4 2.05885 0.00132 -0.00050 0.00258 0.00207 2.06092 R5 2.58243 -0.00537 -0.00466 -0.02778 -0.03244 2.54999 R6 2.92409 0.00456 0.00061 0.01664 0.01725 2.94134 R7 2.89488 0.01019 0.00068 0.03399 0.03467 2.92954 R8 2.63864 -0.00178 0.00101 -0.00006 0.00095 2.63959 R9 2.64868 -0.00307 0.00117 -0.00199 -0.00082 2.64786 R10 2.63687 -0.00318 0.00097 -0.00256 -0.00159 2.63529 R11 2.04242 0.00258 -0.00054 0.00615 0.00561 2.04803 R12 2.64084 -0.00342 0.00113 -0.00272 -0.00159 2.63926 R13 2.04763 0.00182 -0.00057 0.00395 0.00338 2.05100 R14 2.63631 -0.00195 0.00107 -0.00044 0.00063 2.63694 R15 2.04667 0.00151 -0.00059 0.00300 0.00242 2.04909 R16 2.64051 -0.00343 0.00103 -0.00297 -0.00194 2.63857 R17 2.04749 0.00160 -0.00058 0.00327 0.00270 2.05019 R18 2.04589 0.00168 -0.00057 0.00350 0.00293 2.04882 R19 2.65495 -0.00143 0.00123 0.00103 0.00227 2.65722 R20 2.64944 -0.00246 0.00113 -0.00102 0.00012 2.64956 R21 2.03925 0.00265 -0.00063 0.00620 0.00557 2.04481 R22 2.62755 -0.00400 0.00084 -0.00454 -0.00371 2.62385 R23 2.64598 -0.00274 0.00119 -0.00151 -0.00034 2.64565 R24 2.04716 0.00176 -0.00054 0.00380 0.00326 2.05043 R25 2.62986 -0.00336 0.00096 -0.00312 -0.00217 2.62770 R26 2.04572 0.00161 -0.00062 0.00319 0.00257 2.04829 R27 2.64566 -0.00255 0.00114 -0.00114 0.00001 2.64567 R28 2.04798 0.00153 -0.00051 0.00319 0.00268 2.05065 R29 2.04167 0.00079 -0.00053 0.00095 0.00042 2.04208 R30 2.87687 0.00012 -0.00071 -0.00122 -0.00193 2.87494 R31 2.06458 0.00204 -0.00047 0.00482 0.00436 2.06894 R32 2.06382 0.00127 -0.00057 0.00238 0.00181 2.06563 R33 2.88406 0.00081 -0.00034 0.00188 0.00154 2.88560 R34 2.73752 0.00260 0.00061 0.00789 0.00849 2.74601 R35 2.71069 0.00080 0.00029 0.00308 0.00335 2.71404 R36 2.06028 0.00141 -0.00061 0.00271 0.00210 2.06238 R37 2.05538 0.00231 -0.00065 0.00529 0.00464 2.06002 R38 2.05679 0.00205 -0.00063 0.00455 0.00393 2.06072 R39 2.68582 -0.00066 0.00023 -0.00130 -0.00106 2.68476 R40 2.87084 0.00161 -0.00005 0.00485 0.00481 2.87566 R41 2.06645 0.00170 -0.00056 0.00372 0.00317 2.06962 R42 2.05876 0.00216 -0.00069 0.00483 0.00414 2.06290 R43 2.68009 -0.00142 0.00021 -0.00256 -0.00235 2.67773 R44 2.05332 0.00285 -0.00076 0.00677 0.00601 2.05933 R45 2.07401 0.00148 -0.00049 0.00326 0.00278 2.07678 A1 1.95120 0.00214 -0.00110 0.00989 0.00872 1.95992 A2 1.95122 -0.00111 -0.00013 -0.00086 -0.00113 1.95009 A3 1.86395 -0.00044 0.00046 -0.00683 -0.00635 1.85760 A4 1.93155 0.00039 -0.00032 0.01010 0.00972 1.94127 A5 1.90849 -0.00167 0.00087 -0.01535 -0.01443 1.89405 A6 1.85313 0.00052 0.00042 0.00135 0.00181 1.85494 A7 1.92729 0.00128 0.00101 0.02571 0.02651 1.95381 A8 1.84598 -0.00196 -0.00085 -0.02392 -0.02512 1.82086 A9 1.96370 0.00200 -0.00181 0.00566 0.00285 1.96654 A10 1.95321 -0.00012 0.00205 -0.00062 0.00185 1.95506 A11 1.86180 0.00090 0.00089 0.02166 0.02229 1.88409 A12 1.91363 -0.00210 -0.00105 -0.02921 -0.03058 1.88305 A13 2.07247 -0.00264 -0.00024 -0.01019 -0.01045 2.06201 A14 2.14848 0.00256 0.00045 0.01073 0.01116 2.15964 A15 2.06177 0.00009 -0.00016 -0.00026 -0.00044 2.06133 A16 2.10915 0.00056 0.00005 0.00284 0.00289 2.11204 A17 2.02622 0.00013 -0.00069 -0.00093 -0.00163 2.02460 A18 2.14767 -0.00069 0.00063 -0.00199 -0.00137 2.14630 A19 2.10500 -0.00077 0.00011 -0.00303 -0.00293 2.10208 A20 2.08789 0.00067 0.00011 0.00374 0.00385 2.09174 A21 2.09027 0.00010 -0.00022 -0.00072 -0.00095 2.08932 A22 2.07908 0.00026 -0.00011 0.00054 0.00042 2.07950 A23 2.10378 -0.00031 0.00013 -0.00111 -0.00098 2.10280 A24 2.10030 0.00005 -0.00002 0.00054 0.00051 2.10082 A25 2.09356 0.00059 -0.00003 0.00245 0.00241 2.09598 A26 2.09508 -0.00021 -0.00002 -0.00089 -0.00091 2.09417 A27 2.09454 -0.00038 0.00006 -0.00158 -0.00153 2.09301 A28 2.11776 -0.00073 0.00015 -0.00253 -0.00239 2.11538 A29 2.08274 0.00047 -0.00005 0.00192 0.00186 2.08460 A30 2.08266 0.00026 -0.00010 0.00058 0.00048 2.08314 A31 2.06589 -0.00442 -0.00009 -0.01793 -0.01808 2.04781 A32 2.17276 0.00553 0.00036 0.02213 0.02240 2.19515 A33 2.04347 -0.00113 -0.00030 -0.00500 -0.00533 2.03814 A34 2.05801 -0.00033 -0.00052 -0.00254 -0.00308 2.05493 A35 2.12213 0.00107 0.00013 0.00512 0.00527 2.12739 A36 2.10267 -0.00075 0.00038 -0.00268 -0.00230 2.10036 A37 2.10482 -0.00044 0.00016 -0.00200 -0.00185 2.10297 A38 2.08659 0.00035 -0.00016 0.00157 0.00141 2.08800 A39 2.09175 0.00009 0.00000 0.00044 0.00044 2.09219 A40 2.07201 0.00013 -0.00022 -0.00058 -0.00081 2.07120 A41 2.10638 -0.00021 0.00015 -0.00049 -0.00033 2.10604 A42 2.10480 0.00009 0.00007 0.00107 0.00114 2.10594 A43 2.10081 0.00038 0.00008 0.00174 0.00182 2.10263 A44 2.09332 -0.00001 0.00006 0.00051 0.00057 2.09388 A45 2.08904 -0.00038 -0.00015 -0.00226 -0.00240 2.08664 A46 2.12301 -0.00002 0.00014 0.00069 0.00084 2.12385 A47 2.08900 0.00095 -0.00034 0.00461 0.00425 2.09325 A48 2.07109 -0.00093 0.00020 -0.00520 -0.00502 2.06607 A49 2.01988 0.00018 0.00057 0.00419 0.00475 2.02463 A50 1.83514 0.00103 -0.00085 0.00712 0.00627 1.84140 A51 1.94863 -0.00079 0.00077 -0.00371 -0.00293 1.94570 A52 1.92271 -0.00090 0.00044 -0.00419 -0.00377 1.91893 A53 1.85564 0.00074 -0.00100 0.00215 0.00115 1.85679 A54 1.87832 -0.00037 0.00007 -0.00662 -0.00654 1.87179 A55 1.95065 0.00058 0.00065 0.00514 0.00576 1.95641 A56 1.96088 -0.00070 0.00022 -0.00518 -0.00494 1.95594 A57 1.91619 0.00031 -0.00001 0.00276 0.00275 1.91894 A58 1.87573 0.00007 -0.00068 -0.00288 -0.00354 1.87219 A59 1.91867 -0.00043 0.00018 -0.00070 -0.00052 1.91815 A60 1.83801 0.00012 -0.00042 0.00047 0.00002 1.83803 A61 1.93398 -0.00063 -0.00025 -0.00457 -0.00483 1.92915 A62 1.90908 0.00070 -0.00041 0.00381 0.00340 1.91248 A63 1.92383 -0.00032 -0.00034 -0.00334 -0.00369 1.92014 A64 1.90399 0.00008 0.00054 0.00281 0.00335 1.90734 A65 1.89263 0.00033 0.00014 0.00096 0.00108 1.89371 A66 1.89988 -0.00015 0.00036 0.00043 0.00080 1.90067 A67 1.89835 -0.00081 0.00020 -0.00127 -0.00114 1.89721 A68 1.79110 0.00032 -0.00001 0.00132 0.00127 1.79237 A69 1.93261 -0.00014 0.00052 0.00009 0.00061 1.93323 A70 1.90495 -0.00059 -0.00045 -0.00761 -0.00806 1.89689 A71 1.93765 0.00028 -0.00013 0.00455 0.00442 1.94207 A72 1.98721 -0.00008 0.00002 -0.00175 -0.00174 1.98548 A73 1.90761 0.00018 0.00007 0.00296 0.00302 1.91064 A74 1.78478 0.00040 0.00007 0.00375 0.00378 1.78856 A75 1.99536 -0.00012 0.00017 -0.00114 -0.00095 1.99441 A76 1.93339 0.00058 -0.00026 0.00569 0.00542 1.93881 A77 1.89631 -0.00049 -0.00043 -0.00647 -0.00689 1.88942 A78 1.94640 -0.00041 0.00087 -0.00191 -0.00105 1.94535 A79 1.90531 0.00000 -0.00035 -0.00013 -0.00049 1.90482 A80 1.88104 0.00002 0.00036 0.00387 0.00413 1.88517 D1 0.66000 0.00096 0.00181 0.07069 0.07263 0.73264 D2 2.77638 0.00033 0.00430 0.06973 0.07395 2.85033 D3 -1.41802 -0.00236 0.00113 0.02204 0.02311 -1.39491 D4 2.83651 0.00227 0.00037 0.09092 0.09142 2.92793 D5 -1.33030 0.00164 0.00286 0.08996 0.09274 -1.23756 D6 0.75848 -0.00106 -0.00031 0.04227 0.04190 0.80038 D7 -1.42681 0.00205 0.00107 0.08806 0.08927 -1.33754 D8 0.68957 0.00142 0.00356 0.08711 0.09059 0.78016 D9 2.77835 -0.00127 0.00039 0.03941 0.03975 2.81810 D10 -2.71763 -0.00009 -0.00238 -0.07543 -0.07777 -2.79540 D11 -0.59195 -0.00036 -0.00209 -0.07293 -0.07497 -0.66692 D12 1.43983 -0.00059 -0.00209 -0.07853 -0.08058 1.35925 D13 1.37815 -0.00053 -0.00106 -0.08934 -0.09045 1.28770 D14 -2.77936 -0.00080 -0.00077 -0.08684 -0.08764 -2.86700 D15 -0.74758 -0.00103 -0.00077 -0.09243 -0.09325 -0.84084 D16 -0.65725 -0.00039 -0.00190 -0.08768 -0.08958 -0.74682 D17 1.46843 -0.00067 -0.00160 -0.08518 -0.08677 1.38166 D18 -2.78298 -0.00090 -0.00160 -0.09078 -0.09238 -2.87536 D19 -1.76526 -0.00080 -0.00323 -0.07960 -0.08254 -1.84780 D20 1.34275 -0.00060 -0.00215 -0.06936 -0.07120 1.27155 D21 0.33427 -0.00055 -0.00142 -0.06378 -0.06520 0.26907 D22 -2.84091 -0.00035 -0.00033 -0.05354 -0.05386 -2.89477 D23 2.39653 -0.00087 0.00028 -0.05613 -0.05616 2.34036 D24 -0.77865 -0.00067 0.00137 -0.04589 -0.04483 -0.82347 D25 -3.13684 0.00104 0.00062 -0.05210 -0.05150 3.09485 D26 0.05609 0.00147 0.00154 -0.03263 -0.03104 0.02505 D27 1.03047 -0.00235 -0.00018 -0.10178 -0.10212 0.92835 D28 -2.05979 -0.00191 0.00074 -0.08231 -0.08166 -2.14145 D29 -1.08777 -0.00154 -0.00260 -0.09745 -0.09996 -1.18773 D30 2.10515 -0.00111 -0.00167 -0.07797 -0.07950 2.02565 D31 3.10532 0.00005 0.00052 0.00240 0.00283 3.10815 D32 -0.05364 -0.00006 -0.00031 -0.00249 -0.00286 -0.05651 D33 -0.00437 -0.00018 -0.00054 -0.00756 -0.00810 -0.01247 D34 3.11985 -0.00029 -0.00137 -0.01245 -0.01379 3.10606 D35 -3.11174 0.00008 -0.00051 -0.00086 -0.00144 -3.11318 D36 0.03663 0.00020 -0.00006 0.00403 0.00391 0.04054 D37 -0.00354 0.00022 0.00057 0.00915 0.00972 0.00618 D38 -3.13835 0.00034 0.00101 0.01404 0.01506 -3.12329 D39 0.00859 0.00003 0.00019 0.00137 0.00154 0.01013 D40 3.14152 -0.00000 -0.00031 -0.00058 -0.00089 3.14063 D41 -3.11439 0.00014 0.00106 0.00660 0.00764 -3.10675 D42 0.01854 0.00011 0.00057 0.00465 0.00520 0.02375 D43 -0.00476 0.00009 0.00016 0.00346 0.00362 -0.00114 D44 3.12953 -0.00001 -0.00041 -0.00126 -0.00166 3.12787 D45 -3.13768 0.00012 0.00065 0.00539 0.00603 -3.13165 D46 -0.00339 0.00002 0.00009 0.00068 0.00075 -0.00264 D47 -0.00306 -0.00005 -0.00013 -0.00191 -0.00203 -0.00509 D48 3.13650 -0.00019 -0.00062 -0.00781 -0.00844 3.12806 D49 -3.13737 0.00005 0.00044 0.00280 0.00325 -3.13412 D50 0.00220 -0.00009 -0.00005 -0.00310 -0.00316 -0.00096 D51 0.00729 -0.00010 -0.00024 -0.00450 -0.00476 0.00254 D52 -3.14108 -0.00023 -0.00068 -0.00938 -0.01009 3.13201 D53 -3.13227 0.00003 0.00025 0.00140 0.00165 -3.13062 D54 0.00254 -0.00009 -0.00019 -0.00348 -0.00368 -0.00114 D55 0.01482 0.00030 0.00053 0.01651 0.01682 0.03163 D56 -3.09702 0.00036 0.00117 0.02016 0.02106 -3.07596 D57 3.10889 0.00010 -0.00032 -0.00067 -0.00090 3.10799 D58 -0.00295 0.00016 0.00032 0.00298 0.00334 0.00039 D59 3.08014 -0.00070 -0.00143 -0.02405 -0.02566 3.05448 D60 -0.04717 -0.00093 -0.00121 -0.03208 -0.03345 -0.08062 D61 -0.01072 -0.00017 -0.00051 -0.00444 -0.00496 -0.01568 D62 -3.13803 -0.00041 -0.00029 -0.01248 -0.01274 3.13241 D63 0.01021 -0.00003 0.00003 0.00080 0.00077 0.01098 D64 -3.13966 0.00004 -0.00021 0.00132 0.00109 -3.13857 D65 -3.10088 0.00003 0.00068 0.00454 0.00513 -3.09575 D66 0.03244 0.00009 0.00044 0.00506 0.00545 0.03789 D67 -0.00371 -0.00010 -0.00018 -0.00320 -0.00337 -0.00708 D68 3.13603 0.00001 -0.00007 -0.00027 -0.00031 3.13571 D69 -3.13701 -0.00017 0.00006 -0.00373 -0.00370 -3.14070 D70 0.00273 -0.00006 0.00017 -0.00079 -0.00064 0.00209 D71 -0.00974 0.00008 -0.00001 0.00178 0.00179 -0.00795 D72 3.13767 0.00014 0.00014 0.00406 0.00419 -3.14133 D73 3.13370 -0.00003 -0.00013 -0.00115 -0.00126 3.13244 D74 -0.00208 0.00003 0.00003 0.00113 0.00114 -0.00094 D75 0.01732 0.00006 0.00037 0.00215 0.00250 0.01982 D76 -3.13842 0.00030 0.00015 0.01018 0.01024 -3.12817 D77 -3.13007 0.00000 0.00022 -0.00012 0.00012 -3.12996 D78 -0.00262 0.00025 -0.00001 0.00791 0.00786 0.00524 D79 -3.08956 0.00022 -0.00058 -0.02185 -0.02242 -3.11198 D80 -0.97929 0.00023 -0.00084 -0.02557 -0.02640 -1.00569 D81 1.05979 0.00015 -0.00123 -0.02638 -0.02763 1.03216 D82 1.11541 -0.00058 -0.00018 -0.03086 -0.03103 1.08438 D83 -3.05751 -0.00056 -0.00045 -0.03458 -0.03501 -3.09252 D84 -1.01843 -0.00064 -0.00084 -0.03539 -0.03625 -1.05467 D85 -0.91491 -0.00010 0.00005 -0.02211 -0.02206 -0.93697 D86 1.19536 -0.00009 -0.00021 -0.02583 -0.02603 1.16932 D87 -3.04875 -0.00017 -0.00060 -0.02664 -0.02727 -3.07602 D88 -3.10075 -0.00034 0.00001 0.00871 0.00871 -3.09203 D89 -1.00103 -0.00019 0.00025 0.01178 0.01202 -0.98901 D90 1.08730 -0.00013 0.00022 0.01263 0.01284 1.10014 D91 1.02338 0.00012 -0.00022 0.01388 0.01366 1.03704 D92 3.12310 0.00026 0.00002 0.01695 0.01696 3.14006 D93 -1.07176 0.00032 -0.00001 0.01781 0.01778 -1.05398 D94 -0.96833 0.00016 0.00055 0.01523 0.01580 -0.95253 D95 1.13139 0.00030 0.00079 0.01830 0.01910 1.15049 D96 -3.06347 0.00036 0.00076 0.01916 0.01993 -3.04355 D97 2.00068 -0.00035 -0.00057 -0.01533 -0.01590 1.98478 D98 -2.12970 -0.00002 -0.00009 -0.01422 -0.01430 -2.14400 D99 -0.08462 -0.00042 -0.00042 -0.01614 -0.01655 -0.10116 D100 -2.44773 0.00088 0.00052 0.02478 0.02530 -2.42243 D101 1.68273 0.00022 -0.00041 0.01694 0.01654 1.69926 D102 -0.33299 0.00028 0.00052 0.02037 0.02090 -0.31209 D103 0.43192 -0.00000 0.00018 0.00500 0.00519 0.43710 D104 -1.63699 -0.00044 0.00011 -0.00107 -0.00095 -1.63795 D105 2.54549 -0.00019 -0.00002 0.00010 0.00009 2.54558 D106 -0.61869 -0.00035 0.00020 0.00632 0.00651 -0.61217 D107 -2.66453 0.00005 0.00058 0.01229 0.01287 -2.65166 D108 1.45726 -0.00034 0.00113 0.00879 0.00991 1.46718 D109 1.44667 -0.00020 0.00073 0.00927 0.01000 1.45667 D110 -0.59918 0.00019 0.00112 0.01523 0.01636 -0.58282 D111 -2.76057 -0.00019 0.00167 0.01173 0.01340 -2.74717 D112 -2.67486 0.00020 0.00074 0.01547 0.01621 -2.65865 D113 1.56248 0.00059 0.00112 0.02144 0.02257 1.58504 D114 -0.59891 0.00021 0.00167 0.01794 0.01961 -0.57930 D115 0.58850 -0.00028 -0.00033 -0.01706 -0.01741 0.57109 D116 2.70410 -0.00042 -0.00029 -0.01936 -0.01968 2.68442 D117 -1.47825 -0.00100 -0.00046 -0.02495 -0.02541 -1.50366 Item Value Threshold Converged? Maximum Force 0.010190 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.460625 0.001800 NO RMS Displacement 0.088634 0.001200 NO Predicted change in Energy=-2.361003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286327 0.264118 0.119666 2 6 0 0.298548 0.207113 1.704560 3 8 0 1.553719 0.161955 2.197890 4 6 0 -0.454344 1.497179 2.142211 5 6 0 0.296355 2.553176 2.664138 6 6 0 -0.311840 3.751117 3.037981 7 6 0 -1.692813 3.914257 2.908035 8 6 0 -2.456281 2.863506 2.397938 9 6 0 -1.839382 1.669673 2.018765 10 1 0 -2.445135 0.857791 1.632275 11 1 0 -3.531676 2.970900 2.302933 12 1 0 -2.168076 4.840812 3.210353 13 1 0 0.289553 4.559075 3.442336 14 1 0 1.358744 2.370821 2.776543 15 6 0 -0.479106 -1.011373 2.264749 16 6 0 -0.482159 -1.189552 3.659553 17 1 0 0.031171 -0.452192 4.262600 18 6 0 -1.082811 -2.289499 4.257222 19 6 0 -1.700338 -3.273527 3.475945 20 6 0 -1.706475 -3.121466 2.093781 21 6 0 -1.114232 -2.000295 1.500229 22 1 0 -1.149566 -1.910083 0.423957 23 1 0 -2.179403 -3.871344 1.468007 24 1 0 -2.165348 -4.136088 3.939212 25 1 0 -1.065909 -2.388944 5.337564 26 6 0 1.311773 -0.682372 -0.502301 27 6 0 1.712525 -0.380960 -1.938638 28 6 0 2.707201 -1.403187 -2.483962 29 1 0 3.015225 -1.135302 -3.496106 30 1 0 3.584787 -1.439327 -1.838293 31 1 0 2.248452 -2.392080 -2.512175 32 8 0 0.568281 -0.372192 -2.834294 33 6 0 0.381455 0.949128 -3.321779 34 6 0 1.774662 1.549555 -3.202912 35 8 0 2.271562 0.939183 -2.024603 36 1 0 1.786146 2.629672 -3.058771 37 1 0 2.390305 1.296180 -4.077302 38 1 0 -0.339796 1.493088 -2.702619 39 1 0 0.012149 0.894452 -4.347593 40 1 0 2.190213 -0.631162 0.149147 41 1 0 0.959841 -1.717191 -0.491019 42 1 0 -0.715956 0.084548 -0.285043 43 1 0 0.547954 1.286806 -0.154294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585965 0.000000 3 O 2.436336 1.349395 0.000000 4 C 2.481879 1.556488 2.412103 0.000000 5 C 3.422604 2.534720 2.741585 1.396812 0.000000 6 C 4.586232 3.835434 4.131361 2.429598 1.394533 7 C 5.001550 4.376847 5.012389 2.821800 2.422563 8 C 4.412396 3.889252 4.839267 2.437211 2.782835 9 C 3.178176 2.609320 3.717315 1.401186 2.399678 10 H 3.178257 2.820710 4.098164 2.152232 3.384500 11 H 5.164347 4.761007 5.810547 3.415796 3.867659 12 H 6.043391 5.461027 6.063707 3.906109 3.406619 13 H 5.430175 4.686099 4.741458 3.408653 2.151574 14 H 3.556300 2.637195 2.291712 2.110193 1.083771 15 C 2.610392 1.550247 2.348094 2.511665 3.669722 16 C 3.903142 2.526296 2.847425 3.085712 3.950309 17 H 4.212137 2.655135 2.637869 2.920927 3.414328 18 C 5.051225 3.828487 4.147502 4.382599 5.281242 19 C 5.265584 4.387277 4.901515 5.107933 6.212590 20 C 4.396654 3.905259 4.628235 4.785609 6.044683 21 C 2.999180 2.628754 3.504285 3.616616 4.906988 22 H 2.623267 2.866966 3.840303 3.878810 5.199017 23 H 4.999989 4.778075 5.544044 5.679033 6.988172 24 H 6.321506 5.470634 5.944479 6.155521 7.240997 25 H 6.007806 4.669044 4.819449 5.068159 5.781653 26 C 1.527818 2.586125 2.839446 3.855264 4.639631 27 C 2.585881 3.951968 4.175025 4.987590 5.639169 28 C 3.926756 5.092974 5.069509 6.309434 6.925887 29 H 4.741210 6.019081 6.020005 7.124499 7.677612 30 H 4.197042 5.105089 4.793757 6.386083 6.857532 31 H 4.222785 5.323419 5.402820 6.640388 7.420273 32 O 3.034842 4.583616 5.155508 5.413493 6.234137 33 C 3.510247 5.081490 5.697419 5.554648 6.197694 34 C 3.860961 5.297579 5.580583 5.791507 6.133100 35 O 2.999127 4.281982 4.353025 5.010416 5.337669 36 H 4.236481 5.547167 5.811724 5.775167 5.914137 37 H 4.806913 6.244312 6.431514 6.842132 7.170193 38 H 3.141288 4.635131 5.419622 4.846186 5.507318 39 H 4.519834 6.097788 6.764343 6.534406 7.210860 40 H 2.104086 2.588515 2.287248 3.936473 4.477933 41 H 2.179942 2.993463 3.333784 4.389305 5.350819 42 H 1.095722 2.236685 3.364873 2.820555 3.977004 43 H 1.090594 2.164089 2.794570 2.514517 3.100089 6 7 8 9 10 6 C 0.000000 7 C 1.396634 0.000000 8 C 2.407517 1.395407 0.000000 9 C 2.775715 2.418768 1.396271 0.000000 10 H 3.859831 3.396400 2.146918 1.084189 0.000000 11 H 3.393580 2.153483 1.084912 2.153556 2.468924 12 H 2.159343 1.084333 2.157040 3.403534 4.293199 13 H 1.085344 2.151986 3.391950 3.861031 4.945134 14 H 2.182754 3.422204 3.865294 3.360631 4.250660 15 C 4.827750 5.113582 4.352200 3.016433 2.785510 16 C 4.982526 5.298992 4.681464 3.565025 3.486365 17 H 4.391486 4.885984 4.545133 3.610550 3.842754 18 C 6.210474 6.378009 5.647727 4.610655 4.318763 19 C 7.173936 7.210188 6.276681 5.155379 4.584935 20 C 7.075939 7.082696 6.039421 4.793569 4.073462 21 C 6.007266 6.107257 5.124796 3.776690 3.155534 22 H 6.291589 6.355210 5.328345 3.979185 3.286283 23 H 8.003406 7.932592 6.804383 5.578693 4.739442 24 H 8.152037 8.129862 7.173178 6.123825 5.508091 25 H 6.599776 6.784243 6.177602 5.299533 5.115928 26 C 5.901317 6.464280 5.931515 4.670939 4.587252 27 C 6.777820 7.316792 6.834573 5.699313 5.618902 28 C 8.134697 8.758364 8.288495 7.098481 6.971513 29 H 8.811399 9.416829 8.981514 7.864407 7.751661 30 H 8.118032 8.890531 8.541342 7.346045 7.326769 31 H 8.665922 9.202289 8.594470 7.330597 7.054636 32 O 7.229101 7.514021 6.855214 5.789493 5.526642 33 C 6.984150 7.204523 6.665789 5.828612 5.704437 34 C 6.938956 7.413424 7.141209 6.351508 6.454786 35 O 6.341191 6.992728 6.753842 5.812254 5.968803 36 H 6.544431 7.025388 6.915818 6.312482 6.561190 37 H 7.997221 8.504181 8.238606 7.429117 7.494860 38 H 6.168790 6.258766 5.689748 4.956956 4.860799 39 H 7.925416 8.041781 7.447987 6.675302 6.465169 40 H 5.814636 6.584085 6.233752 5.002694 5.089509 41 H 6.631245 7.092485 6.403027 5.060190 4.767890 42 H 4.964829 5.081010 4.236711 3.013675 2.695194 43 H 4.123432 4.615451 4.245621 3.250869 3.512046 11 12 13 14 15 11 H 0.000000 12 H 2.485838 0.000000 13 H 4.292124 2.484579 0.000000 14 H 4.949809 4.327529 2.524857 0.000000 15 C 5.017782 6.163997 5.745210 3.883151 0.000000 16 C 5.333792 6.277690 5.804260 4.104252 1.406141 17 H 5.315236 5.827504 5.084524 3.455461 2.136463 18 C 6.122744 7.288009 7.032097 5.465546 2.442952 19 C 6.612309 8.132148 8.081488 6.458004 2.841785 20 C 6.363335 8.053427 8.049437 6.326685 2.447071 21 C 5.585799 7.129927 6.983389 5.181818 1.402085 22 H 5.747086 7.374005 7.282285 5.491122 2.155392 23 H 7.024389 8.884681 9.003648 7.293516 3.421292 24 H 7.419807 9.006441 9.048717 7.490720 3.925694 25 H 6.634524 7.616375 7.328310 5.923945 3.418220 26 C 6.683917 7.509908 6.639116 4.480515 3.312410 27 C 7.531769 8.296871 7.442021 5.470867 4.782168 28 C 8.998366 9.756078 8.747262 6.613197 5.732044 29 H 9.661867 10.370976 9.380682 7.374480 6.738929 30 H 9.340445 9.900727 8.644329 6.385077 5.790797 31 H 9.238870 10.225839 9.360131 7.172681 5.671414 32 O 7.374077 8.438057 7.986937 6.295271 5.244598 33 C 7.144057 8.019605 7.667686 6.337652 5.982761 34 C 7.777646 8.216296 7.444600 6.049905 6.444621 35 O 7.518844 7.895433 6.849774 5.092527 5.456133 36 H 7.559335 7.734787 6.944550 5.856669 6.835821 37 H 8.864646 9.298019 8.461950 7.013855 7.333480 38 H 6.117809 7.036555 6.896146 5.803161 5.564753 39 H 7.816639 8.800551 8.613327 7.399074 6.899027 40 H 7.096031 7.635978 6.433985 4.075101 3.427185 41 H 7.068105 8.154228 7.437210 5.248613 3.187948 42 H 4.791339 6.078527 5.909805 4.347957 2.785423 43 H 5.051487 5.597198 4.869318 3.228355 3.491167 16 17 18 19 20 16 C 0.000000 17 H 1.082069 0.000000 18 C 1.388480 2.148647 0.000000 19 C 2.420873 3.402482 1.400016 0.000000 20 C 2.771801 3.853338 2.400334 1.390517 0.000000 21 C 2.391547 3.367382 2.772298 2.422415 1.400029 22 H 3.381372 4.272560 3.852575 3.387766 2.136799 23 H 3.856879 4.938318 3.388874 2.149117 1.085159 24 H 3.404910 4.301205 2.164002 1.083910 2.155373 25 H 2.143601 2.471870 1.085040 2.156528 3.386597 26 C 4.560312 4.939353 5.565066 5.622574 4.668902 27 C 6.067140 6.425525 7.060107 7.023694 5.954858 28 C 6.925346 7.319946 7.784170 7.644937 6.587014 29 H 7.964803 8.340787 8.845348 8.684356 7.581962 30 H 6.843153 7.129061 7.724284 7.716084 6.803547 31 H 6.855110 7.387630 7.545368 7.226858 6.114596 32 O 6.628841 7.117639 7.529394 7.306401 6.084320 33 C 7.352467 7.720699 8.371024 8.268841 7.089251 34 C 7.725889 7.923422 8.863244 8.941190 7.873482 35 O 6.665142 6.817932 7.819050 7.986172 7.019596 36 H 8.054039 8.135127 9.271080 9.471317 8.474833 37 H 8.619096 8.841734 9.715139 9.729702 8.624469 38 H 6.906088 7.241271 7.956094 7.921259 6.794658 39 H 8.288654 8.714886 9.240094 9.028422 7.782838 40 H 4.447057 4.649084 5.508090 5.760735 5.016711 41 H 4.425496 5.005951 5.200554 5.023499 3.970192 42 H 4.151846 4.639756 5.138371 5.137188 4.113205 43 H 4.662500 4.774948 5.908539 6.247407 5.437753 21 22 23 24 25 21 C 0.000000 22 H 1.080624 0.000000 23 H 2.153242 2.448907 0.000000 24 H 3.408092 4.282981 2.485385 0.000000 25 H 3.857268 4.937594 4.290786 2.493324 0.000000 26 C 3.410652 2.902312 5.122496 6.614042 6.532211 27 C 4.736940 4.013930 6.239800 7.980476 8.043308 28 C 5.552807 4.856705 6.751944 8.512792 8.739813 29 H 6.539419 5.771712 7.688466 9.546046 9.811269 30 H 5.791476 5.268157 7.076172 8.585809 8.603701 31 H 5.249812 4.516605 6.134816 8.008969 8.520763 32 O 4.926424 3.991529 6.188992 8.217056 8.574212 33 C 5.847045 4.954760 7.262024 9.223210 9.392646 34 C 6.562521 5.802963 8.175467 9.942844 9.824477 35 O 5.703382 5.081129 7.426343 9.000646 8.741661 36 H 7.115706 6.430955 8.858922 10.505312 10.189169 37 H 7.365960 6.562936 8.850761 10.701775 10.684813 38 H 5.519729 4.691778 7.039560 8.895739 8.957787 39 H 6.621580 5.655324 7.831788 9.935741 10.283246 40 H 3.823520 3.586821 5.597474 6.754258 6.372739 41 H 2.889117 2.307377 4.281706 5.936734 6.207036 42 H 2.773515 2.160845 4.567706 6.144821 6.152587 43 H 4.037987 3.665522 6.056141 7.316186 6.802661 26 27 28 29 30 26 C 0.000000 27 C 1.521353 0.000000 28 C 2.528591 1.526992 0.000000 29 H 3.474156 2.166049 1.091365 0.000000 30 H 2.743072 2.153038 1.090115 1.779095 0.000000 31 H 2.800011 2.158881 1.090485 1.770750 1.774161 32 O 2.467221 1.453124 2.400137 2.647237 3.351134 33 C 3.387734 2.335371 3.412391 3.363328 4.262251 34 C 3.533987 2.308493 3.178868 2.972106 3.751287 35 O 2.422403 1.436206 2.426414 2.649876 2.723340 36 H 4.210725 3.213102 4.176445 3.984586 4.613180 37 H 4.225935 2.801083 3.150513 2.576900 3.731346 38 H 3.507379 2.882315 4.209561 4.335229 4.974783 39 H 4.354500 3.212634 4.001946 3.723358 4.950440 40 H 1.094835 2.156300 2.792232 3.771296 2.558883 41 H 1.093085 2.108944 2.669023 3.686970 2.963561 42 H 2.178774 2.974659 4.332044 5.071556 4.819873 43 H 2.140605 2.705837 4.162422 4.808507 4.414749 31 32 33 34 35 31 H 0.000000 32 O 2.647014 0.000000 33 C 3.912136 1.420715 0.000000 34 C 4.029651 2.298770 1.521732 0.000000 35 O 3.366834 2.297056 2.292437 1.416995 0.000000 36 H 5.072523 3.247271 2.206028 1.089753 2.040315 37 H 4.009115 2.765556 2.174106 1.098987 2.086892 38 H 4.672240 2.078752 1.095196 2.173572 2.754216 39 H 4.378482 2.050303 1.091637 2.201343 3.240869 40 H 3.191687 3.405678 4.220930 4.020511 2.682870 41 H 2.490193 2.730069 3.931538 4.323185 3.335987 42 H 4.458870 2.890771 3.342690 4.106506 3.561143 43 H 4.688870 3.151997 3.189782 3.296653 2.567045 36 37 38 39 40 36 H 0.000000 37 H 1.783427 0.000000 38 H 2.436862 3.063000 0.000000 39 H 2.796269 2.426946 1.785544 0.000000 40 H 4.592063 4.649468 4.364167 5.224187 0.000000 41 H 5.115794 4.897760 4.109273 4.753100 1.761558 42 H 4.520149 5.049568 2.823147 4.205996 3.024331 43 H 3.431093 4.334090 2.706402 4.245561 2.543165 41 42 43 41 H 0.000000 42 H 2.469208 0.000000 43 H 3.050744 1.749283 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.676181 0.054958 0.084456 2 6 0 0.741883 -0.004210 -0.623271 3 8 0 0.632431 -0.090257 -1.965465 4 6 0 1.449424 1.308896 -0.178531 5 6 0 1.573378 2.339620 -1.113052 6 6 0 2.161115 3.556069 -0.767307 7 6 0 2.650625 3.763668 0.524153 8 6 0 2.542846 2.738585 1.464764 9 6 0 1.946437 1.525968 1.113437 10 1 0 1.877003 0.734419 1.851064 11 1 0 2.929852 2.880604 2.468303 12 1 0 3.119170 4.704680 0.790121 13 1 0 2.248558 4.343816 -1.508779 14 1 0 1.208707 2.123077 -2.110390 15 6 0 1.603314 -1.197701 -0.136667 16 6 0 2.859062 -1.377273 -0.743364 17 1 0 3.164583 -0.657482 -1.491316 18 6 0 3.674611 -2.458020 -0.435560 19 6 0 3.258241 -3.420798 0.491660 20 6 0 2.018229 -3.267049 1.101799 21 6 0 1.209802 -2.164824 0.799102 22 1 0 0.258052 -2.072301 1.302450 23 1 0 1.674675 -4.000624 1.823886 24 1 0 3.890271 -4.268489 0.730029 25 1 0 4.638255 -2.559183 -0.923893 26 6 0 -1.673750 -0.923303 -0.533677 27 6 0 -3.143584 -0.633299 -0.269103 28 6 0 -4.057804 -1.686355 -0.891182 29 1 0 -5.105571 -1.427362 -0.729365 30 1 0 -3.864303 -1.751423 -1.962011 31 1 0 -3.868054 -2.659957 -0.438135 32 8 0 -3.443669 -0.586732 1.151935 33 6 0 -3.816345 0.740463 1.495587 34 6 0 -4.331229 1.295655 0.175616 35 8 0 -3.484360 0.668285 -0.771535 36 1 0 -4.221101 2.374680 0.070081 37 1 0 -5.383988 1.023611 0.016040 38 1 0 -2.949998 1.306625 1.853857 39 1 0 -4.573785 0.698853 2.280587 40 1 0 -1.476587 -0.901099 -1.610384 41 1 0 -1.494995 -1.946285 -0.192521 42 1 0 -0.595617 -0.091837 1.167308 43 1 0 -1.050796 1.069017 -0.059566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3458419 0.2058953 0.1507595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1784.8470217506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.07D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 7.28D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000523 0.003958 0.010484 Ang= 1.29 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. SCF Done: E(RB3LYP) = -962.625771483 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0042 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 -0.002175636 -0.002687982 -0.002987141 2 6 0.008649015 0.000080983 0.003755973 3 8 -0.000997384 0.001294313 -0.003497641 4 6 -0.005969261 0.004605739 0.000700155 5 6 -0.002995941 -0.000476007 0.000456379 6 6 -0.001954273 -0.001901317 -0.000800767 7 6 0.001833160 -0.002625431 -0.000700009 8 6 0.003251290 -0.000847128 0.000079407 9 6 0.002067932 0.003146294 0.000564757 10 1 -0.000553361 -0.000539278 -0.000058336 11 1 -0.000740206 0.000093187 -0.000066303 12 1 -0.000299783 0.000634189 0.000056903 13 1 0.000343211 0.000513369 0.000251174 14 1 0.000730246 0.000029325 -0.000233360 15 6 -0.005475001 -0.007431533 0.000142973 16 6 0.000001125 -0.001722515 -0.001828222 17 1 0.000496001 0.000501455 0.000206000 18 6 -0.000072847 0.000516973 -0.002649202 19 6 0.001413231 0.002755866 -0.002091668 20 6 0.000598016 0.001632237 0.002293241 21 6 0.000818483 0.001712090 0.003979046 22 1 -0.000282206 0.000304538 -0.001592905 23 1 -0.000139598 -0.000462490 -0.000426856 24 1 -0.000155737 -0.000660552 0.000295322 25 1 -0.000155628 -0.000047888 0.000595453 26 6 -0.001132154 0.001800345 0.001505109 27 6 0.000342820 0.000946635 -0.000009996 28 6 -0.000474827 0.000682173 0.000574753 29 1 0.000247044 0.000295705 -0.000447314 30 1 0.000613400 -0.000310206 0.000201793 31 1 -0.000233204 -0.000660917 0.000000606 32 8 -0.000152226 -0.000329907 -0.000157071 33 6 0.000329221 -0.000412282 0.001031090 34 6 -0.000301992 -0.000703921 0.000785339 35 8 0.000615224 -0.000597316 -0.001500014 36 1 -0.000426758 0.000912769 0.000176237 37 1 0.000516692 -0.000053462 -0.000232375 38 1 -0.000308580 0.000250384 0.000329564 39 1 -0.000069512 0.000000924 -0.000758712 40 1 0.001130390 -0.000484205 -0.000803303 41 1 -0.000181714 -0.000743157 0.001612170 42 1 -0.000523198 0.000251103 -0.000155128 43 1 0.001774529 0.000736899 0.001402879 ------------------------------------------------------------------- Cartesian Forces: Max 0.008649015 RMS 0.001789918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004326951 RMS 0.000909328 Search for a local minimum. Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.66D-03 DEPred=-2.36D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 1.4270D+00 1.3552D+00 Trust test= 1.13D+00 RLast= 4.52D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00254 0.00291 0.00335 0.00522 Eigenvalues --- 0.00639 0.00989 0.01448 0.01907 0.01948 Eigenvalues --- 0.02796 0.02823 0.02828 0.02839 0.02844 Eigenvalues --- 0.02848 0.02849 0.02851 0.02857 0.02860 Eigenvalues --- 0.02861 0.02862 0.02868 0.02871 0.02875 Eigenvalues --- 0.02884 0.03190 0.03479 0.04579 0.04767 Eigenvalues --- 0.04818 0.04926 0.05109 0.05325 0.05586 Eigenvalues --- 0.05666 0.05699 0.06118 0.07502 0.07825 Eigenvalues --- 0.08283 0.08804 0.09168 0.09714 0.10401 Eigenvalues --- 0.11003 0.11135 0.11992 0.12287 0.12503 Eigenvalues --- 0.14767 0.15881 0.15988 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16055 0.17973 Eigenvalues --- 0.19229 0.19708 0.21660 0.21992 0.22000 Eigenvalues --- 0.22000 0.22052 0.22112 0.22478 0.23419 Eigenvalues --- 0.23713 0.24468 0.25492 0.26410 0.28350 Eigenvalues --- 0.28395 0.28642 0.29217 0.30434 0.31303 Eigenvalues --- 0.31883 0.31904 0.31940 0.31966 0.32034 Eigenvalues --- 0.32091 0.32142 0.32176 0.32219 0.32369 Eigenvalues --- 0.32635 0.33039 0.33112 0.33147 0.33166 Eigenvalues --- 0.33204 0.33231 0.33265 0.33274 0.33374 Eigenvalues --- 0.33560 0.35277 0.38253 0.39333 0.42606 Eigenvalues --- 0.43293 0.50176 0.50502 0.50917 0.51063 Eigenvalues --- 0.55980 0.56480 0.56547 0.56635 0.56798 Eigenvalues --- 0.56889 0.57032 0.59974 RFO step: Lambda=-2.26035707D-03 EMin= 2.32137690D-03 Quartic linear search produced a step of 0.55887. Iteration 1 RMS(Cart)= 0.16120095 RMS(Int)= 0.00492925 Iteration 2 RMS(Cart)= 0.01090561 RMS(Int)= 0.00011318 Iteration 3 RMS(Cart)= 0.00002881 RMS(Int)= 0.00011228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99704 -0.00061 0.02050 -0.00367 0.01684 3.01388 R2 2.88716 -0.00096 0.00350 -0.00485 -0.00135 2.88581 R3 2.07061 0.00049 0.00031 0.00149 0.00180 2.07242 R4 2.06092 0.00076 0.00116 0.00227 0.00343 2.06435 R5 2.54999 -0.00225 -0.01813 -0.00911 -0.02725 2.52274 R6 2.94134 0.00433 0.00964 0.01999 0.02963 2.97097 R7 2.92954 0.00337 0.01937 0.01248 0.03185 2.96139 R8 2.63959 -0.00237 0.00053 -0.00367 -0.00314 2.63645 R9 2.64786 -0.00270 -0.00046 -0.00437 -0.00483 2.64303 R10 2.63529 -0.00217 -0.00089 -0.00287 -0.00376 2.63153 R11 2.04803 0.00069 0.00313 0.00144 0.00457 2.05260 R12 2.63926 -0.00281 -0.00089 -0.00455 -0.00543 2.63382 R13 2.05100 0.00067 0.00189 0.00191 0.00379 2.05480 R14 2.63694 -0.00215 0.00035 -0.00352 -0.00317 2.63377 R15 2.04909 0.00069 0.00135 0.00216 0.00351 2.05260 R16 2.63857 -0.00276 -0.00109 -0.00447 -0.00556 2.63301 R17 2.05019 0.00075 0.00151 0.00232 0.00383 2.05401 R18 2.04882 0.00073 0.00164 0.00219 0.00383 2.05265 R19 2.65722 -0.00291 0.00127 -0.00545 -0.00417 2.65305 R20 2.64956 -0.00409 0.00007 -0.00832 -0.00825 2.64131 R21 2.04481 0.00069 0.00311 0.00162 0.00474 2.04955 R22 2.62385 -0.00244 -0.00207 -0.00374 -0.00581 2.61804 R23 2.64565 -0.00199 -0.00019 -0.00252 -0.00272 2.64293 R24 2.05043 0.00059 0.00182 0.00160 0.00342 2.05385 R25 2.62770 -0.00268 -0.00121 -0.00430 -0.00552 2.62218 R26 2.04829 0.00072 0.00144 0.00217 0.00361 2.05191 R27 2.64567 -0.00202 0.00001 -0.00285 -0.00284 2.64283 R28 2.05065 0.00063 0.00150 0.00184 0.00333 2.05399 R29 2.04208 0.00162 0.00023 0.00619 0.00643 2.04851 R30 2.87494 0.00019 -0.00108 0.00094 -0.00014 2.87480 R31 2.06894 0.00041 0.00243 0.00024 0.00267 2.07161 R32 2.06563 0.00078 0.00101 0.00254 0.00355 2.06918 R33 2.88560 -0.00002 0.00086 -0.00064 0.00023 2.88582 R34 2.74601 -0.00004 0.00474 -0.00040 0.00430 2.75030 R35 2.71404 -0.00029 0.00187 -0.00070 0.00110 2.71514 R36 2.06238 0.00056 0.00117 0.00150 0.00267 2.06505 R37 2.06002 0.00062 0.00259 0.00133 0.00392 2.06394 R38 2.06072 0.00070 0.00219 0.00178 0.00397 2.06469 R39 2.68476 -0.00023 -0.00059 -0.00091 -0.00145 2.68331 R40 2.87566 0.00006 0.00269 -0.00041 0.00235 2.87801 R41 2.06962 0.00051 0.00177 0.00117 0.00294 2.07256 R42 2.06290 0.00074 0.00231 0.00199 0.00431 2.06720 R43 2.67773 -0.00064 -0.00132 -0.00107 -0.00239 2.67534 R44 2.05933 0.00092 0.00336 0.00247 0.00583 2.06516 R45 2.07678 0.00049 0.00155 0.00125 0.00280 2.07959 A1 1.95992 -0.00290 0.00488 -0.01958 -0.01482 1.94511 A2 1.95009 0.00082 -0.00063 0.00186 0.00124 1.95132 A3 1.85760 0.00018 -0.00355 -0.00750 -0.01117 1.84644 A4 1.94127 0.00116 0.00543 0.00604 0.01145 1.95272 A5 1.89405 0.00080 -0.00807 0.00501 -0.00327 1.89078 A6 1.85494 0.00007 0.00101 0.01577 0.01679 1.87173 A7 1.95381 -0.00174 0.01482 -0.01676 -0.00180 1.95201 A8 1.82086 0.00159 -0.01404 0.00721 -0.00759 1.81327 A9 1.96654 -0.00224 0.00159 -0.03106 -0.03033 1.93621 A10 1.95506 0.00052 0.00103 0.02075 0.02209 1.97715 A11 1.88409 0.00248 0.01246 0.02228 0.03469 1.91878 A12 1.88305 -0.00069 -0.01709 -0.00271 -0.02047 1.86258 A13 2.06201 -0.00112 -0.00584 -0.00342 -0.00927 2.05274 A14 2.15964 0.00117 0.00624 0.00477 0.01100 2.17063 A15 2.06133 -0.00005 -0.00025 -0.00135 -0.00162 2.05971 A16 2.11204 0.00017 0.00162 0.00124 0.00285 2.11489 A17 2.02460 -0.00006 -0.00091 -0.00145 -0.00236 2.02223 A18 2.14630 -0.00011 -0.00077 0.00036 -0.00041 2.14589 A19 2.10208 -0.00024 -0.00163 -0.00066 -0.00230 2.09977 A20 2.09174 0.00015 0.00215 0.00072 0.00287 2.09460 A21 2.08932 0.00009 -0.00053 -0.00001 -0.00054 2.08878 A22 2.07950 0.00002 0.00024 -0.00041 -0.00018 2.07932 A23 2.10280 0.00001 -0.00055 0.00071 0.00016 2.10295 A24 2.10082 -0.00003 0.00029 -0.00027 0.00001 2.10083 A25 2.09598 0.00016 0.00135 0.00060 0.00194 2.09792 A26 2.09417 -0.00010 -0.00051 -0.00071 -0.00122 2.09294 A27 2.09301 -0.00006 -0.00085 0.00010 -0.00075 2.09226 A28 2.11538 -0.00005 -0.00133 0.00059 -0.00075 2.11463 A29 2.08460 0.00017 0.00104 0.00089 0.00192 2.08652 A30 2.08314 -0.00012 0.00027 -0.00150 -0.00124 2.08190 A31 2.04781 -0.00096 -0.01010 -0.00306 -0.01319 2.03461 A32 2.19515 -0.00023 0.01252 -0.00314 0.00932 2.20448 A33 2.03814 0.00119 -0.00298 0.00665 0.00367 2.04181 A34 2.05493 0.00007 -0.00172 -0.00028 -0.00202 2.05291 A35 2.12739 -0.00056 0.00294 -0.00405 -0.00109 2.12630 A36 2.10036 0.00049 -0.00129 0.00435 0.00306 2.10343 A37 2.10297 -0.00031 -0.00103 -0.00093 -0.00196 2.10101 A38 2.08800 0.00023 0.00079 0.00098 0.00177 2.08977 A39 2.09219 0.00008 0.00025 -0.00007 0.00018 2.09237 A40 2.07120 0.00031 -0.00045 0.00259 0.00213 2.07333 A41 2.10604 -0.00016 -0.00019 -0.00111 -0.00129 2.10475 A42 2.10594 -0.00016 0.00064 -0.00148 -0.00084 2.10511 A43 2.10263 -0.00028 0.00102 -0.00171 -0.00069 2.10194 A44 2.09388 0.00021 0.00032 0.00141 0.00172 2.09561 A45 2.08664 0.00007 -0.00134 0.00033 -0.00102 2.08562 A46 2.12385 -0.00035 0.00047 -0.00257 -0.00210 2.12174 A47 2.09325 0.00014 0.00237 0.00003 0.00238 2.09563 A48 2.06607 0.00021 -0.00281 0.00257 -0.00026 2.06581 A49 2.02463 -0.00031 0.00265 0.00063 0.00326 2.02789 A50 1.84140 0.00112 0.00350 0.01130 0.01482 1.85622 A51 1.94570 -0.00071 -0.00164 -0.00755 -0.00917 1.93653 A52 1.91893 -0.00072 -0.00211 -0.00498 -0.00715 1.91178 A53 1.85679 0.00095 0.00064 0.00666 0.00732 1.86411 A54 1.87179 -0.00039 -0.00365 -0.00715 -0.01076 1.86102 A55 1.95641 0.00027 0.00322 0.00182 0.00498 1.96139 A56 1.95594 -0.00056 -0.00276 -0.00540 -0.00809 1.94785 A57 1.91894 0.00019 0.00154 0.00212 0.00368 1.92262 A58 1.87219 0.00017 -0.00198 0.00015 -0.00179 1.87040 A59 1.91815 -0.00024 -0.00029 -0.00034 -0.00061 1.91754 A60 1.83803 0.00016 0.00001 0.00158 0.00147 1.83950 A61 1.92915 -0.00021 -0.00270 -0.00142 -0.00412 1.92502 A62 1.91248 0.00050 0.00190 0.00350 0.00540 1.91788 A63 1.92014 0.00003 -0.00206 0.00039 -0.00168 1.91846 A64 1.90734 -0.00017 0.00187 -0.00160 0.00029 1.90762 A65 1.89371 0.00008 0.00060 0.00057 0.00116 1.89487 A66 1.90067 -0.00024 0.00045 -0.00150 -0.00106 1.89962 A67 1.89721 -0.00032 -0.00063 -0.00139 -0.00227 1.89494 A68 1.79237 0.00016 0.00071 0.00109 0.00172 1.79409 A69 1.93323 -0.00003 0.00034 0.00027 0.00063 1.93385 A70 1.89689 -0.00001 -0.00451 0.00153 -0.00296 1.89393 A71 1.94207 0.00001 0.00247 -0.00019 0.00228 1.94435 A72 1.98548 -0.00024 -0.00097 -0.00305 -0.00400 1.98148 A73 1.91064 0.00011 0.00169 0.00047 0.00216 1.91279 A74 1.78856 -0.00007 0.00211 0.00230 0.00428 1.79285 A75 1.99441 -0.00028 -0.00053 -0.00378 -0.00425 1.99016 A76 1.93881 0.00020 0.00303 0.00064 0.00367 1.94247 A77 1.88942 0.00017 -0.00385 0.00228 -0.00153 1.88789 A78 1.94535 -0.00012 -0.00058 -0.00180 -0.00237 1.94298 A79 1.90482 0.00008 -0.00028 0.00041 0.00012 1.90494 A80 1.88517 0.00014 0.00231 0.00386 0.00581 1.89098 D1 0.73264 -0.00007 0.04059 0.03010 0.07086 0.80349 D2 2.85033 0.00061 0.04133 0.05056 0.09178 2.94212 D3 -1.39491 -0.00038 0.01292 0.03620 0.04919 -1.34572 D4 2.92793 -0.00015 0.05109 0.02425 0.07547 3.00340 D5 -1.23756 0.00053 0.05183 0.04470 0.09640 -1.14116 D6 0.80038 -0.00046 0.02342 0.03035 0.05381 0.85419 D7 -1.33754 0.00046 0.04989 0.03967 0.08962 -1.24791 D8 0.78016 0.00114 0.05063 0.06013 0.11055 0.89071 D9 2.81810 0.00015 0.02222 0.04577 0.06796 2.88606 D10 -2.79540 0.00005 -0.04347 -0.08236 -0.12587 -2.92127 D11 -0.66692 -0.00023 -0.04190 -0.07988 -0.12176 -0.78868 D12 1.35925 -0.00041 -0.04503 -0.08566 -0.13071 1.22853 D13 1.28770 0.00030 -0.05055 -0.07435 -0.12492 1.16278 D14 -2.86700 0.00001 -0.04898 -0.07188 -0.12081 -2.98781 D15 -0.84084 -0.00016 -0.05212 -0.07765 -0.12977 -0.97060 D16 -0.74682 -0.00093 -0.05006 -0.09995 -0.15003 -0.89686 D17 1.38166 -0.00121 -0.04849 -0.09747 -0.14592 1.23574 D18 -2.87536 -0.00138 -0.05163 -0.10325 -0.15488 -3.03024 D19 -1.84780 -0.00088 -0.04613 -0.06383 -0.10975 -1.95755 D20 1.27155 -0.00086 -0.03979 -0.06347 -0.10305 1.16850 D21 0.26907 -0.00170 -0.03644 -0.06825 -0.10467 0.16440 D22 -2.89477 -0.00168 -0.03010 -0.06790 -0.09797 -2.99274 D23 2.34036 0.00122 -0.03139 -0.03037 -0.06200 2.27837 D24 -0.82347 0.00124 -0.02505 -0.03002 -0.05530 -0.87877 D25 3.09485 -0.00140 -0.02878 -0.10390 -0.13299 2.96185 D26 0.02505 -0.00152 -0.01735 -0.11201 -0.12964 -0.10459 D27 0.92835 0.00053 -0.05707 -0.07768 -0.13473 0.79361 D28 -2.14145 0.00041 -0.04564 -0.08580 -0.13138 -2.27283 D29 -1.18773 -0.00111 -0.05586 -0.11377 -0.16939 -1.35712 D30 2.02565 -0.00123 -0.04443 -0.12188 -0.16604 1.85962 D31 3.10815 0.00002 0.00158 0.00032 0.00182 3.10997 D32 -0.05651 0.00017 -0.00160 0.00711 0.00544 -0.05107 D33 -0.01247 -0.00002 -0.00453 -0.00009 -0.00462 -0.01709 D34 3.10606 0.00014 -0.00771 0.00669 -0.00100 3.10506 D35 -3.11318 0.00004 -0.00080 0.00120 0.00032 -3.11285 D36 0.04054 0.00009 0.00218 0.00360 0.00573 0.04627 D37 0.00618 0.00005 0.00543 0.00153 0.00696 0.01314 D38 -3.12329 0.00010 0.00842 0.00393 0.01236 -3.11093 D39 0.01013 -0.00004 0.00086 -0.00177 -0.00093 0.00920 D40 3.14063 0.00006 -0.00050 0.00253 0.00203 -3.14053 D41 -3.10675 -0.00020 0.00427 -0.00902 -0.00478 -3.11153 D42 0.02375 -0.00010 0.00291 -0.00472 -0.00183 0.02192 D43 -0.00114 0.00006 0.00203 0.00220 0.00423 0.00309 D44 3.12787 0.00010 -0.00093 0.00441 0.00349 3.13137 D45 -3.13165 -0.00004 0.00337 -0.00210 0.00126 -3.13039 D46 -0.00264 0.00000 0.00042 0.00011 0.00052 -0.00211 D47 -0.00509 -0.00003 -0.00113 -0.00076 -0.00189 -0.00698 D48 3.12806 -0.00002 -0.00472 -0.00072 -0.00545 3.12261 D49 -3.13412 -0.00007 0.00182 -0.00298 -0.00116 -3.13528 D50 -0.00096 -0.00007 -0.00177 -0.00294 -0.00472 -0.00568 D51 0.00254 -0.00003 -0.00266 -0.00112 -0.00380 -0.00126 D52 3.13201 -0.00008 -0.00564 -0.00350 -0.00917 3.12285 D53 -3.13062 -0.00003 0.00092 -0.00116 -0.00024 -3.13086 D54 -0.00114 -0.00008 -0.00206 -0.00354 -0.00561 -0.00675 D55 0.03163 -0.00010 0.00940 -0.00838 0.00088 0.03251 D56 -3.07596 -0.00014 0.01177 -0.00929 0.00232 -3.07364 D57 3.10799 -0.00004 -0.00050 -0.00137 -0.00183 3.10616 D58 0.00039 -0.00008 0.00187 -0.00228 -0.00039 0.00000 D59 3.05448 0.00009 -0.01434 0.00874 -0.00573 3.04874 D60 -0.08062 -0.00008 -0.01869 0.00233 -0.01648 -0.09710 D61 -0.01568 0.00005 -0.00277 0.00102 -0.00175 -0.01743 D62 3.13241 -0.00012 -0.00712 -0.00539 -0.01250 3.11991 D63 0.01098 0.00010 0.00043 0.00401 0.00440 0.01538 D64 -3.13857 0.00007 0.00061 0.00235 0.00295 -3.13561 D65 -3.09575 0.00007 0.00287 0.00317 0.00598 -3.08977 D66 0.03789 0.00004 0.00305 0.00151 0.00453 0.04242 D67 -0.00708 -0.00009 -0.00188 -0.00431 -0.00618 -0.01326 D68 3.13571 -0.00012 -0.00018 -0.00539 -0.00555 3.13016 D69 -3.14070 -0.00006 -0.00207 -0.00265 -0.00474 3.13774 D70 0.00209 -0.00009 -0.00036 -0.00373 -0.00411 -0.00201 D71 -0.00795 0.00006 0.00100 0.00306 0.00407 -0.00388 D72 -3.14133 -0.00002 0.00234 -0.00055 0.00179 -3.13954 D73 3.13244 0.00009 -0.00071 0.00414 0.00344 3.13588 D74 -0.00094 0.00001 0.00064 0.00054 0.00116 0.00022 D75 0.01982 -0.00005 0.00140 -0.00152 -0.00013 0.01969 D76 -3.12817 0.00012 0.00572 0.00478 0.01045 -3.11773 D77 -3.12996 0.00003 0.00007 0.00207 0.00215 -3.12780 D78 0.00524 0.00020 0.00439 0.00838 0.01273 0.01797 D79 -3.11198 0.00031 -0.01253 0.00029 -0.01224 -3.12423 D80 -1.00569 0.00033 -0.01475 -0.00206 -0.01679 -1.02248 D81 1.03216 0.00030 -0.01544 -0.00205 -0.01758 1.01458 D82 1.08438 -0.00039 -0.01734 -0.01115 -0.02846 1.05592 D83 -3.09252 -0.00037 -0.01957 -0.01350 -0.03300 -3.12552 D84 -1.05467 -0.00041 -0.02026 -0.01349 -0.03379 -1.08846 D85 -0.93697 -0.00009 -0.01233 -0.00387 -0.01618 -0.95315 D86 1.16932 -0.00007 -0.01455 -0.00622 -0.02072 1.14860 D87 -3.07602 -0.00010 -0.01524 -0.00621 -0.02151 -3.09753 D88 -3.09203 -0.00018 0.00487 0.00435 0.00923 -3.08280 D89 -0.98901 -0.00020 0.00671 0.00373 0.01044 -0.97857 D90 1.10014 -0.00017 0.00718 0.00429 0.01147 1.11160 D91 1.03704 0.00024 0.00763 0.00985 0.01744 1.05448 D92 3.14006 0.00021 0.00948 0.00923 0.01865 -3.12448 D93 -1.05398 0.00025 0.00994 0.00979 0.01967 -1.03430 D94 -0.95253 0.00008 0.00883 0.00809 0.01697 -0.93556 D95 1.15049 0.00006 0.01067 0.00746 0.01818 1.16867 D96 -3.04355 0.00010 0.01114 0.00803 0.01920 -3.02434 D97 1.98478 -0.00025 -0.00889 -0.01996 -0.02882 1.95595 D98 -2.14400 -0.00015 -0.00799 -0.02102 -0.02896 -2.17297 D99 -0.10116 -0.00027 -0.00925 -0.02056 -0.02978 -0.13094 D100 -2.42243 0.00072 0.01414 0.02882 0.04298 -2.37945 D101 1.69926 0.00041 0.00924 0.02531 0.03458 1.73385 D102 -0.31209 0.00024 0.01168 0.02446 0.03618 -0.27592 D103 0.43710 0.00010 0.00290 0.00907 0.01195 0.44905 D104 -1.63795 0.00002 -0.00053 0.00856 0.00803 -1.62992 D105 2.54558 -0.00009 0.00005 0.00684 0.00687 2.55245 D106 -0.61217 -0.00000 0.00364 0.00586 0.00948 -0.60269 D107 -2.65166 -0.00002 0.00719 0.00350 0.01070 -2.64096 D108 1.46718 -0.00009 0.00554 0.00535 0.01087 1.47805 D109 1.45667 0.00005 0.00559 0.00669 0.01227 1.46894 D110 -0.58282 0.00003 0.00914 0.00434 0.01349 -0.56933 D111 -2.74717 -0.00003 0.00749 0.00618 0.01366 -2.73350 D112 -2.65865 0.00002 0.00906 0.00483 0.01389 -2.64477 D113 1.58504 -0.00000 0.01261 0.00248 0.01510 1.60015 D114 -0.57930 -0.00006 0.01096 0.00432 0.01528 -0.56403 D115 0.57109 -0.00024 -0.00973 -0.01905 -0.02884 0.54225 D116 2.68442 -0.00052 -0.01100 -0.02115 -0.03220 2.65222 D117 -1.50366 -0.00038 -0.01420 -0.02027 -0.03448 -1.53813 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.608829 0.001800 NO RMS Displacement 0.162964 0.001200 NO Predicted change in Energy=-1.728499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401525 0.382480 0.163617 2 6 0 0.376493 0.299689 1.756146 3 8 0 1.607685 0.269787 2.271352 4 6 0 -0.446881 1.567754 2.187173 5 6 0 0.233997 2.583071 2.859472 6 6 0 -0.414018 3.754733 3.242179 7 6 0 -1.769045 3.930960 2.967574 8 6 0 -2.465306 2.918746 2.309449 9 6 0 -1.808533 1.751365 1.925729 10 1 0 -2.369527 0.964760 1.429342 11 1 0 -3.526393 3.035336 2.104678 12 1 0 -2.279671 4.839642 3.273138 13 1 0 0.135283 4.534327 3.764514 14 1 0 1.280701 2.389252 3.075474 15 6 0 -0.435439 -0.950606 2.239196 16 6 0 -0.349100 -1.266441 3.604415 17 1 0 0.243092 -0.612586 4.235355 18 6 0 -0.957492 -2.393012 4.133607 19 6 0 -1.668858 -3.267485 3.305796 20 6 0 -1.765854 -2.976420 1.952542 21 6 0 -1.165756 -1.826062 1.430593 22 1 0 -1.281603 -1.619558 0.372744 23 1 0 -2.315343 -3.640740 1.290618 24 1 0 -2.138105 -4.157036 3.715084 25 1 0 -0.873354 -2.601918 5.196869 26 6 0 1.394303 -0.613507 -0.431738 27 6 0 1.728283 -0.429697 -1.904477 28 6 0 2.707817 -1.484397 -2.414566 29 1 0 2.969822 -1.285866 -3.456730 30 1 0 3.614776 -1.474254 -1.806125 31 1 0 2.252735 -2.475788 -2.353026 32 8 0 0.537914 -0.510167 -2.737983 33 6 0 0.286568 0.772615 -3.292555 34 6 0 1.668284 1.413125 -3.300720 35 8 0 2.264065 0.884167 -2.130446 36 1 0 1.654339 2.502386 -3.213503 37 1 0 2.234570 1.130362 -4.200942 38 1 0 -0.412971 1.338004 -2.664982 39 1 0 -0.140043 0.641741 -4.291319 40 1 0 2.310160 -0.530559 0.164991 41 1 0 1.035825 -1.641443 -0.314310 42 1 0 -0.600830 0.266903 -0.266063 43 1 0 0.742191 1.392306 -0.076279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594876 0.000000 3 O 2.431062 1.334978 0.000000 4 C 2.493882 1.572170 2.431675 0.000000 5 C 3.484006 2.539974 2.753941 1.395152 0.000000 6 C 4.638398 3.843245 4.144229 2.428372 1.392544 7 C 5.016499 4.388282 5.029038 2.818135 2.416747 8 C 4.388161 3.904027 4.858775 2.431907 2.775147 9 C 3.140580 2.628776 3.739663 1.398629 2.394899 10 H 3.101587 2.844248 4.124341 2.152784 3.382682 11 H 5.121904 4.778887 5.833935 3.412330 3.861967 12 H 6.060051 5.474271 6.082655 3.904317 3.403198 13 H 5.502288 4.692962 4.752242 3.409908 2.153194 14 H 3.644035 2.631443 2.290341 2.109141 1.086191 15 C 2.604929 1.567101 2.380073 2.518924 3.649625 16 C 3.888633 2.528902 2.822421 3.170299 3.964049 17 H 4.194557 2.645094 2.549119 3.070016 3.479276 18 C 5.031015 3.831772 4.139883 4.442635 5.272995 19 C 5.242330 4.394270 4.931339 5.111173 6.168393 20 C 4.379497 3.919325 4.692575 4.737538 5.977447 21 C 2.989859 2.646380 3.576511 3.550659 4.841638 22 H 2.623893 2.889047 3.939838 3.761366 5.113018 23 H 4.983755 4.794755 5.625319 5.605656 6.906248 24 H 6.298400 5.479328 5.975957 6.161816 7.196387 25 H 5.988787 4.671190 4.791753 5.160069 5.794287 26 C 1.527104 2.580058 2.851742 3.873830 4.732493 27 C 2.587843 3.969824 4.235725 5.046063 5.831370 28 C 3.930807 5.100282 5.123014 6.359540 7.104897 29 H 4.741987 6.034353 6.089860 7.188230 7.896064 30 H 4.201468 5.130607 4.867845 6.457345 7.046940 31 H 4.234403 5.301778 5.416561 6.652185 7.539065 32 O 3.038866 4.569368 5.181329 5.435508 6.402499 33 C 3.480021 5.071600 5.740665 5.585482 6.413108 34 C 3.829953 5.336700 5.688487 5.883435 6.432257 35 O 2.997244 4.360062 4.492674 5.143769 5.648605 36 H 4.179531 5.584100 5.922018 5.869920 6.237380 37 H 4.792574 6.295186 6.559281 6.941867 7.480783 38 H 3.094738 4.609525 5.439809 4.857709 5.699855 39 H 4.495216 6.079115 6.801584 6.551527 7.419062 40 H 2.115781 2.638211 2.360250 4.011660 4.611440 41 H 2.174170 2.913674 3.265802 4.330679 5.344374 42 H 1.096676 2.246233 3.363929 2.781058 3.978762 43 H 1.092406 2.164562 2.742353 2.562789 3.208554 6 7 8 9 10 6 C 0.000000 7 C 1.393759 0.000000 8 C 2.403465 1.393731 0.000000 9 C 2.773301 2.416120 1.393330 0.000000 10 H 3.859319 3.394860 2.145186 1.086214 0.000000 11 H 3.390918 2.152906 1.086936 2.152126 2.466110 12 H 2.158390 1.086191 2.157081 3.402196 4.292129 13 H 1.087351 2.150728 3.389747 3.860625 4.946606 14 H 2.182750 3.418985 3.860016 3.357407 4.250070 15 C 4.811097 5.112605 4.370032 3.047014 2.839928 16 C 5.034641 5.425383 4.865290 3.749011 3.713667 17 H 4.526773 5.128331 4.849210 3.889962 4.145783 18 C 6.235766 6.481580 5.815138 4.772301 4.536687 19 C 7.133738 7.207083 6.316367 5.207010 4.682299 20 C 6.985631 6.981561 5.947234 4.728054 4.021326 21 C 5.915422 5.989121 4.997441 3.668284 3.039368 22 H 6.153809 6.146462 5.074267 3.748672 2.996445 23 H 7.881412 7.774398 6.639832 5.452983 4.607908 24 H 8.111239 8.130846 7.221465 6.182201 5.613463 25 H 6.666244 6.960640 6.430337 5.525033 5.399443 26 C 5.987421 6.497252 5.906564 4.626925 4.485640 27 C 6.970436 7.415087 6.823154 5.651246 5.463598 28 C 8.318239 8.850753 8.274369 7.050230 6.823007 29 H 9.040652 9.536447 8.970407 7.812063 7.579424 30 H 8.310166 8.999449 8.555922 7.331006 7.226958 31 H 8.788474 9.248239 8.549829 7.257442 6.892676 32 O 7.406611 7.589405 6.800982 5.689513 5.291052 33 C 7.217104 7.306840 6.600086 5.707705 5.421076 34 C 7.254560 7.579330 7.129338 6.286370 6.235258 35 O 6.654125 7.179049 6.798465 5.812973 5.843694 36 H 6.893642 7.208752 6.902741 6.242373 6.333388 37 H 8.324806 8.675247 8.226320 7.366712 7.274973 38 H 6.382407 6.347286 5.608545 4.815920 4.553121 39 H 8.155941 8.134135 7.359466 6.531984 6.148244 40 H 5.937505 6.663298 6.269090 5.027029 5.072873 41 H 6.623395 7.049094 6.319600 4.961783 4.629151 42 H 4.950517 5.024585 4.140267 2.909662 2.547488 43 H 4.234388 4.692133 4.278990 3.262385 3.483171 11 12 13 14 15 11 H 0.000000 12 H 2.484982 0.000000 13 H 4.290676 2.483278 0.000000 14 H 4.946516 4.326630 2.527470 0.000000 15 C 5.045773 6.164187 5.721609 3.846966 0.000000 16 C 5.554249 6.412573 5.823158 4.037341 1.403933 17 H 5.661814 6.084159 5.169529 3.381271 2.135255 18 C 6.338988 7.402692 7.022707 5.385091 2.437595 19 C 6.679721 8.130171 8.020825 6.383700 2.833177 20 C 6.266088 7.943476 7.956688 6.271595 2.440511 21 C 5.446117 7.004812 6.898872 5.143895 1.397721 22 H 5.450387 7.150503 7.168122 5.471811 2.155721 23 H 6.833691 8.709107 8.885801 7.244174 3.416235 24 H 7.500064 9.008639 8.983904 7.412909 3.918993 25 H 6.955494 7.813788 7.348128 5.835413 3.415616 26 C 6.630288 7.547253 6.759723 4.618442 3.255070 27 C 7.462667 8.404602 7.701730 5.739923 4.703516 28 C 8.928434 9.859943 9.001333 6.868941 5.641143 29 H 9.581381 10.505720 9.698228 7.683054 6.644680 30 H 9.307367 10.020415 8.901794 6.648654 5.748310 31 H 9.145596 10.281631 9.541992 7.354052 5.535427 32 O 7.248486 8.526009 8.239630 6.538704 5.090551 33 C 6.984891 8.138465 7.998474 6.644818 5.838754 34 C 7.670370 8.398988 7.874614 6.462113 6.379933 35 O 7.489540 8.092592 7.252995 5.507621 5.454125 36 H 7.443592 7.938244 7.424893 6.301082 6.783970 37 H 8.750912 9.486781 8.913051 7.445865 7.275627 38 H 5.943398 7.141940 7.201075 6.076716 5.411949 39 H 7.622693 8.911868 8.951228 7.703372 6.728332 40 H 7.109385 7.717914 6.583292 4.249235 3.466566 41 H 6.966893 8.115834 7.455730 5.272295 3.026923 42 H 4.673709 6.021163 5.915938 4.382966 2.790341 43 H 5.067241 5.677532 4.999232 3.349245 3.498210 16 17 18 19 20 16 C 0.000000 17 H 1.084575 0.000000 18 C 1.385406 2.149808 0.000000 19 C 2.415598 3.401195 1.398576 0.000000 20 C 2.767653 3.851598 2.398094 1.387596 0.000000 21 C 2.388640 3.365125 2.769673 2.418099 1.398525 22 H 3.382004 4.272992 3.853229 3.386507 2.138069 23 H 3.854486 4.938298 3.388683 2.149001 1.086924 24 H 3.401224 4.301616 2.163513 1.085822 2.153829 25 H 2.143421 2.475561 1.086851 2.156841 3.385626 26 C 4.444807 4.806979 5.435068 5.513232 4.610287 27 C 5.946726 6.319556 6.893943 6.836707 5.794082 28 C 6.754286 7.145374 7.559011 7.420056 6.427402 29 H 7.802268 8.188806 8.617586 8.436583 7.385447 30 H 6.710398 6.972102 7.551832 7.567312 6.733147 31 H 6.612349 7.135611 7.238012 6.930219 5.910804 32 O 6.448624 6.980320 7.280117 6.999994 5.778476 33 C 7.220111 7.654417 8.168033 7.980247 6.765999 34 C 7.676640 7.932661 8.755033 8.757322 7.658863 35 O 6.659007 6.844562 7.768957 7.890300 6.914851 36 H 8.043744 8.196350 9.206878 9.318600 8.270614 37 H 8.564089 8.841661 9.595215 9.535667 8.410376 38 H 6.789149 7.200685 7.774175 7.644474 6.462668 39 H 8.125729 8.626952 8.992070 8.679602 7.397307 40 H 4.409401 4.565891 5.467741 5.760904 5.078530 41 H 4.173134 4.731429 4.931748 4.802551 3.843200 42 H 4.170744 4.663526 5.153586 5.137194 4.098614 43 H 4.669835 4.781097 5.911066 6.242215 5.430670 21 22 23 24 25 21 C 0.000000 22 H 1.084025 0.000000 23 H 2.152720 2.448732 0.000000 24 H 3.405555 4.282946 2.485158 0.000000 25 H 3.856460 4.940029 4.291536 2.492724 0.000000 26 C 3.390054 2.969816 5.088431 6.498511 6.385708 27 C 4.631197 3.957388 6.072095 7.773125 7.868683 28 C 5.468688 4.868556 6.603813 8.258242 8.485728 29 H 6.425009 5.731565 7.484365 9.261180 9.559643 30 H 5.783909 5.361260 7.032055 8.412889 8.393859 31 H 5.140427 4.544721 5.958237 7.676459 8.172469 32 O 4.691599 3.770678 5.845613 7.880533 8.326402 33 C 5.583054 4.649308 6.874090 8.904353 9.208866 34 C 6.396049 5.602976 7.905139 9.733283 9.735991 35 O 5.638263 5.010624 7.290366 8.886115 8.699755 36 H 6.946655 6.202527 8.589731 10.331304 10.157632 37 H 7.212271 6.390942 8.580347 10.475702 10.578656 38 H 5.229888 4.327756 6.637295 8.595161 8.805886 39 H 6.315252 5.307552 7.364075 9.545837 10.054092 40 H 3.919447 3.758968 5.686435 6.748448 6.304370 41 H 2.815267 2.417229 4.219397 5.712973 5.911055 42 H 2.752868 2.104818 4.542299 6.146867 6.176409 43 H 4.033462 3.656322 6.045534 7.312027 6.809545 26 27 28 29 30 26 C 0.000000 27 C 1.521279 0.000000 28 C 2.532859 1.527112 0.000000 29 H 3.476335 2.164240 1.092780 0.000000 30 H 2.749605 2.158618 1.092190 1.782121 0.000000 31 H 2.810043 2.159336 1.092586 1.774343 1.776887 32 O 2.462285 1.455399 2.400458 2.651883 3.356323 33 C 3.366405 2.334707 3.424531 3.385875 4.281923 34 C 3.523260 2.312809 3.203362 3.000481 3.789407 35 O 2.425927 1.436789 2.426465 2.639349 2.737107 36 H 4.185047 3.211872 4.200304 4.017525 4.651633 37 H 4.237219 2.822032 3.201885 2.632984 3.797913 38 H 3.473041 2.878907 4.215208 4.353717 4.986901 39 H 4.338920 3.214908 4.019075 3.752794 4.975167 40 H 1.096248 2.152081 2.778858 3.757993 2.545168 41 H 1.094965 2.115764 2.689107 3.706964 2.984033 42 H 2.187036 2.931623 4.316278 5.033984 4.814016 43 H 2.138899 2.763039 4.196033 4.854111 4.411495 31 32 33 34 35 31 H 0.000000 32 O 2.636753 0.000000 33 C 3.911604 1.419949 0.000000 34 C 4.045164 2.300753 1.522977 0.000000 35 O 3.367338 2.300623 2.296396 1.415731 0.000000 36 H 5.087309 3.247768 2.206616 1.092836 2.040444 37 H 4.052092 2.776730 2.178959 1.100470 2.085291 38 H 4.663509 2.079724 1.096754 2.177483 2.767349 39 H 4.381935 2.049236 1.093917 2.201446 3.241585 40 H 3.182392 3.401255 4.212815 4.025055 2.696777 41 H 2.516617 2.720642 3.906277 4.318453 3.344492 42 H 4.474438 2.830365 3.194193 3.958769 3.473408 43 H 4.735765 3.278079 3.306968 3.354863 2.606513 36 37 38 39 40 36 H 0.000000 37 H 1.787220 0.000000 38 H 2.435248 3.067860 0.000000 39 H 2.800624 2.426047 1.790041 0.000000 40 H 4.587273 4.671804 4.349221 5.218858 0.000000 41 H 5.095016 4.921972 4.062238 4.734152 1.757191 42 H 4.332502 4.926290 2.633887 4.068847 3.048871 43 H 3.450574 4.394162 2.835265 4.371298 2.492820 41 42 43 41 H 0.000000 42 H 2.514508 0.000000 43 H 3.057207 1.762457 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.673132 0.215497 -0.045955 2 6 0 0.764917 0.018343 -0.706845 3 8 0 0.694130 -0.053593 -2.038002 4 6 0 1.588726 1.255420 -0.194302 5 6 0 1.963210 2.216908 -1.133319 6 6 0 2.661647 3.360597 -0.754716 7 6 0 3.011637 3.561656 0.579317 8 6 0 2.656748 2.602305 1.525988 9 6 0 1.953885 1.462923 1.139776 10 1 0 1.700247 0.716396 1.886922 11 1 0 2.938697 2.737657 2.566957 12 1 0 3.564669 4.448046 0.876435 13 1 0 2.943237 4.098310 -1.502258 14 1 0 1.692703 2.003778 -2.163471 15 6 0 1.471469 -1.260174 -0.139409 16 6 0 2.642181 -1.673849 -0.794648 17 1 0 2.994972 -1.069543 -1.623295 18 6 0 3.310052 -2.833117 -0.434934 19 6 0 2.817767 -3.642805 0.593695 20 6 0 1.660861 -3.254654 1.254247 21 6 0 1.004594 -2.072148 0.898063 22 1 0 0.116208 -1.789534 1.451244 23 1 0 1.261077 -3.867341 2.058107 24 1 0 3.332600 -4.557602 0.871371 25 1 0 4.216865 -3.118388 -0.961772 26 6 0 -1.700806 -0.739065 -0.649895 27 6 0 -3.158300 -0.451041 -0.322722 28 6 0 -4.107261 -1.470249 -0.949424 29 1 0 -5.145410 -1.198254 -0.743432 30 1 0 -3.951469 -1.507640 -2.029799 31 1 0 -3.917781 -2.461637 -0.531105 32 8 0 -3.398443 -0.466434 1.112646 33 6 0 -3.707557 0.853966 1.533653 34 6 0 -4.271835 1.487771 0.269002 35 8 0 -3.510200 0.873492 -0.754163 36 1 0 -4.118538 2.567971 0.206085 37 1 0 -5.344274 1.268265 0.156200 38 1 0 -2.804892 1.375539 1.874280 39 1 0 -4.429750 0.797092 2.353322 40 1 0 -1.554796 -0.703034 -1.735778 41 1 0 -1.505131 -1.771321 -0.341498 42 1 0 -0.633547 0.135243 1.047064 43 1 0 -0.972407 1.238582 -0.284879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3417093 0.2065836 0.1527050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1785.1435003615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.08D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 6.73D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999292 0.001345 0.004934 0.037273 Ang= 4.31 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. SCF Done: E(RB3LYP) = -962.627636841 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0043 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 0.001337232 -0.000987880 0.001219179 2 6 -0.002611365 -0.000403434 -0.004261526 3 8 -0.000212005 0.002118683 0.000315616 4 6 -0.000116310 0.000801962 0.001656679 5 6 0.000499378 -0.001475947 0.000368585 6 6 -0.000401483 0.000383097 0.000206674 7 6 0.000226924 0.000066737 0.000182315 8 6 -0.000388032 -0.000180304 -0.000010826 9 6 0.000482757 -0.000222503 -0.000410245 10 1 0.000102354 0.000574428 0.000235701 11 1 0.000509111 0.000004701 -0.000037938 12 1 0.000198938 -0.000390851 -0.000298256 13 1 -0.000175520 -0.000537617 -0.000234704 14 1 -0.000350190 0.000400547 -0.000814104 15 6 0.000710704 -0.002639248 0.001785603 16 6 0.001660433 0.001037880 -0.000660150 17 1 0.000054561 -0.000365230 -0.001161825 18 6 -0.001099704 -0.001031797 0.000125887 19 6 0.000113225 0.000316905 0.000483445 20 6 -0.000783531 0.000057779 -0.000167556 21 6 -0.000786881 0.001865276 0.000104423 22 1 0.000559226 -0.000508455 0.000362387 23 1 0.000364885 0.000175970 0.000358794 24 1 0.000317689 0.000255044 -0.000222483 25 1 -0.000169389 0.000002475 -0.000506510 26 6 0.000001898 0.000382591 0.001889709 27 6 -0.001695867 -0.000147431 -0.000664750 28 6 -0.000389871 -0.000166367 0.000364283 29 1 0.000108589 -0.000096239 0.000383554 30 1 -0.000571905 0.000015231 -0.000503394 31 1 0.000415255 0.000554971 0.000022904 32 8 0.001649223 0.000200459 0.000049632 33 6 -0.000194114 -0.000279684 -0.000286831 34 6 -0.000240945 0.001070183 0.000192476 35 8 0.000453544 -0.000897709 -0.000227484 36 1 -0.000315920 -0.000835370 -0.000319645 37 1 -0.000308474 0.000111275 0.000311096 38 1 0.000488555 -0.000099892 -0.000323805 39 1 0.000130567 0.000415655 0.000649708 40 1 -0.000932957 -0.000063977 -0.000828522 41 1 0.000224476 0.000357315 0.000463974 42 1 0.001258803 0.000136610 -0.000489754 43 1 -0.000123865 0.000024162 0.000697685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004261526 RMS 0.000829964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593219 RMS 0.000494559 Search for a local minimum. Step number 5 out of a maximum of 252 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 4 5 DE= -1.87D-03 DEPred=-1.73D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 2.2791D+00 1.9600D+00 Trust test= 1.08D+00 RLast= 6.53D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00221 0.00241 0.00255 0.00334 0.00458 Eigenvalues --- 0.00662 0.00987 0.01421 0.01921 0.01952 Eigenvalues --- 0.02810 0.02827 0.02838 0.02843 0.02846 Eigenvalues --- 0.02847 0.02849 0.02851 0.02858 0.02860 Eigenvalues --- 0.02862 0.02863 0.02868 0.02870 0.02876 Eigenvalues --- 0.02923 0.03154 0.03574 0.04670 0.04781 Eigenvalues --- 0.04903 0.04950 0.05109 0.05599 0.05655 Eigenvalues --- 0.05688 0.05883 0.06139 0.07657 0.07889 Eigenvalues --- 0.08118 0.08864 0.09149 0.10231 0.10404 Eigenvalues --- 0.11018 0.11145 0.12011 0.12186 0.12552 Eigenvalues --- 0.14858 0.15865 0.15962 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16040 0.16068 0.17755 Eigenvalues --- 0.18748 0.19482 0.21677 0.21994 0.22000 Eigenvalues --- 0.22001 0.22053 0.22144 0.22497 0.23370 Eigenvalues --- 0.23700 0.24464 0.25502 0.26503 0.28343 Eigenvalues --- 0.28414 0.28656 0.29208 0.30286 0.31873 Eigenvalues --- 0.31899 0.31938 0.31964 0.31986 0.32060 Eigenvalues --- 0.32140 0.32176 0.32217 0.32353 0.32393 Eigenvalues --- 0.32631 0.33030 0.33122 0.33165 0.33174 Eigenvalues --- 0.33208 0.33238 0.33271 0.33281 0.33376 Eigenvalues --- 0.34027 0.35373 0.38345 0.39425 0.42619 Eigenvalues --- 0.43296 0.50168 0.50471 0.50797 0.50979 Eigenvalues --- 0.55885 0.56164 0.56548 0.56702 0.56805 Eigenvalues --- 0.56893 0.56996 0.59245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30745239D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.05325 -1.05325 Iteration 1 RMS(Cart)= 0.15600663 RMS(Int)= 0.00663667 Iteration 2 RMS(Cart)= 0.01516325 RMS(Int)= 0.00013219 Iteration 3 RMS(Cart)= 0.00016994 RMS(Int)= 0.00011089 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01388 -0.00259 0.01773 -0.01643 0.00131 3.01518 R2 2.88581 -0.00156 -0.00142 -0.00558 -0.00700 2.87881 R3 2.07242 -0.00097 0.00190 -0.00520 -0.00330 2.06912 R4 2.06435 -0.00017 0.00361 -0.00243 0.00118 2.06552 R5 2.52274 -0.00012 -0.02870 0.01136 -0.01734 2.50540 R6 2.97097 -0.00054 0.03121 -0.01711 0.01410 2.98507 R7 2.96139 0.00033 0.03355 -0.01205 0.02150 2.98289 R8 2.63645 -0.00118 -0.00331 -0.00095 -0.00425 2.63221 R9 2.64303 -0.00064 -0.00509 0.00109 -0.00400 2.63903 R10 2.63153 -0.00013 -0.00396 0.00170 -0.00225 2.62927 R11 2.05260 -0.00057 0.00482 -0.00425 0.00057 2.05317 R12 2.63382 -0.00042 -0.00572 0.00199 -0.00374 2.63009 R13 2.05480 -0.00059 0.00399 -0.00415 -0.00015 2.05464 R14 2.63377 -0.00023 -0.00334 0.00142 -0.00192 2.63185 R15 2.05260 -0.00050 0.00370 -0.00376 -0.00006 2.05254 R16 2.63301 -0.00046 -0.00585 0.00188 -0.00398 2.62903 R17 2.05401 -0.00049 0.00403 -0.00386 0.00017 2.05418 R18 2.05265 -0.00058 0.00403 -0.00419 -0.00016 2.05249 R19 2.65305 -0.00166 -0.00439 -0.00148 -0.00587 2.64718 R20 2.64131 -0.00099 -0.00869 0.00226 -0.00641 2.63490 R21 2.04955 -0.00087 0.00499 -0.00554 -0.00055 2.04900 R22 2.61804 0.00086 -0.00612 0.00508 -0.00105 2.61699 R23 2.64293 -0.00079 -0.00287 -0.00026 -0.00314 2.63979 R24 2.05385 -0.00051 0.00361 -0.00362 -0.00001 2.05384 R25 2.62218 -0.00022 -0.00581 0.00250 -0.00332 2.61886 R26 2.05191 -0.00043 0.00380 -0.00350 0.00031 2.05221 R27 2.64283 -0.00011 -0.00299 0.00138 -0.00161 2.64122 R28 2.05399 -0.00051 0.00351 -0.00365 -0.00014 2.05385 R29 2.04851 -0.00051 0.00677 -0.00580 0.00096 2.04947 R30 2.87480 0.00022 -0.00015 0.00100 0.00085 2.87565 R31 2.07161 -0.00124 0.00281 -0.00637 -0.00356 2.06805 R32 2.06918 -0.00036 0.00374 -0.00334 0.00040 2.06958 R33 2.88582 -0.00058 0.00024 -0.00272 -0.00248 2.88334 R34 2.75030 -0.00120 0.00453 -0.00574 -0.00130 2.74900 R35 2.71514 -0.00028 0.00116 -0.00087 0.00015 2.71528 R36 2.06505 -0.00036 0.00282 -0.00276 0.00005 2.06511 R37 2.06394 -0.00075 0.00413 -0.00487 -0.00074 2.06320 R38 2.06469 -0.00068 0.00418 -0.00466 -0.00047 2.06421 R39 2.68331 -0.00005 -0.00152 0.00006 -0.00138 2.68193 R40 2.87801 -0.00069 0.00248 -0.00373 -0.00111 2.87690 R41 2.07256 -0.00055 0.00310 -0.00363 -0.00053 2.07203 R42 2.06720 -0.00069 0.00454 -0.00490 -0.00036 2.06684 R43 2.67534 0.00012 -0.00252 0.00194 -0.00057 2.67477 R44 2.06516 -0.00085 0.00614 -0.00623 -0.00010 2.06507 R45 2.07959 -0.00044 0.00295 -0.00314 -0.00019 2.07940 A1 1.94511 -0.00127 -0.01560 0.00214 -0.01357 1.93154 A2 1.95132 0.00111 0.00130 0.00795 0.00933 1.96065 A3 1.84644 -0.00015 -0.01176 0.00316 -0.00875 1.83769 A4 1.95272 -0.00032 0.01206 -0.01325 -0.00117 1.95155 A5 1.89078 0.00092 -0.00344 0.00955 0.00576 1.89654 A6 1.87173 -0.00022 0.01768 -0.00889 0.00879 1.88052 A7 1.95201 -0.00100 -0.00189 -0.00334 -0.00498 1.94703 A8 1.81327 0.00189 -0.00800 0.01757 0.00887 1.82214 A9 1.93621 0.00044 -0.03194 0.03000 -0.00229 1.93392 A10 1.97715 -0.00124 0.02327 -0.03268 -0.00923 1.96792 A11 1.91878 0.00084 0.03654 -0.01303 0.02360 1.94238 A12 1.86258 -0.00088 -0.02156 0.00428 -0.01786 1.84472 A13 2.05274 -0.00099 -0.00977 -0.00128 -0.01106 2.04168 A14 2.17063 0.00047 0.01158 -0.00227 0.00930 2.17993 A15 2.05971 0.00053 -0.00170 0.00348 0.00178 2.06149 A16 2.11489 -0.00027 0.00300 -0.00298 -0.00001 2.11489 A17 2.02223 0.00010 -0.00249 0.00181 -0.00072 2.02151 A18 2.14589 0.00017 -0.00043 0.00136 0.00088 2.14677 A19 2.09977 -0.00000 -0.00242 0.00112 -0.00130 2.09848 A20 2.09460 -0.00017 0.00302 -0.00264 0.00037 2.09497 A21 2.08878 0.00017 -0.00057 0.00154 0.00096 2.08973 A22 2.07932 0.00004 -0.00019 0.00076 0.00056 2.07989 A23 2.10295 0.00007 0.00017 0.00026 0.00043 2.10338 A24 2.10083 -0.00010 0.00002 -0.00095 -0.00094 2.09989 A25 2.09792 -0.00016 0.00205 -0.00152 0.00052 2.09845 A26 2.09294 0.00008 -0.00129 0.00098 -0.00030 2.09264 A27 2.09226 0.00007 -0.00079 0.00059 -0.00021 2.09205 A28 2.11463 -0.00013 -0.00079 -0.00075 -0.00155 2.11308 A29 2.08652 0.00032 0.00202 0.00179 0.00381 2.09034 A30 2.08190 -0.00019 -0.00130 -0.00099 -0.00230 2.07961 A31 2.03461 -0.00054 -0.01390 0.00281 -0.01119 2.02343 A32 2.20448 -0.00006 0.00982 -0.00166 0.00807 2.21255 A33 2.04181 0.00062 0.00386 0.00050 0.00432 2.04613 A34 2.05291 -0.00059 -0.00212 -0.00464 -0.00677 2.04614 A35 2.12630 -0.00030 -0.00115 -0.00071 -0.00184 2.12446 A36 2.10343 0.00089 0.00323 0.00540 0.00862 2.11205 A37 2.10101 -0.00009 -0.00207 0.00071 -0.00137 2.09964 A38 2.08977 0.00020 0.00187 0.00060 0.00247 2.09224 A39 2.09237 -0.00011 0.00019 -0.00132 -0.00112 2.09124 A40 2.07333 0.00002 0.00224 -0.00062 0.00160 2.07493 A41 2.10475 0.00003 -0.00136 0.00065 -0.00071 2.10404 A42 2.10511 -0.00004 -0.00088 -0.00002 -0.00089 2.10421 A43 2.10194 -0.00013 -0.00073 0.00004 -0.00069 2.10125 A44 2.09561 -0.00003 0.00182 -0.00146 0.00035 2.09595 A45 2.08562 0.00016 -0.00107 0.00145 0.00036 2.08598 A46 2.12174 -0.00012 -0.00222 0.00014 -0.00206 2.11968 A47 2.09563 0.00014 0.00251 0.00061 0.00308 2.09871 A48 2.06581 -0.00003 -0.00028 -0.00072 -0.00103 2.06478 A49 2.02789 -0.00019 0.00343 -0.00200 0.00141 2.02930 A50 1.85622 0.00021 0.01561 -0.00508 0.01055 1.86677 A51 1.93653 -0.00018 -0.00966 0.00160 -0.00804 1.92849 A52 1.91178 0.00001 -0.00754 0.00500 -0.00262 1.90916 A53 1.86411 0.00026 0.00770 -0.00237 0.00534 1.86945 A54 1.86102 -0.00011 -0.01133 0.00354 -0.00773 1.85329 A55 1.96139 -0.00013 0.00524 -0.00354 0.00161 1.96299 A56 1.94785 0.00032 -0.00852 0.00877 0.00037 1.94822 A57 1.92262 -0.00011 0.00387 -0.00349 0.00044 1.92306 A58 1.87040 -0.00011 -0.00189 0.00009 -0.00173 1.86867 A59 1.91754 0.00006 -0.00064 -0.00114 -0.00171 1.91583 A60 1.83950 -0.00002 0.00155 -0.00043 0.00089 1.84039 A61 1.92502 0.00018 -0.00434 0.00343 -0.00091 1.92411 A62 1.91788 -0.00002 0.00569 -0.00356 0.00213 1.92001 A63 1.91846 0.00016 -0.00177 0.00232 0.00054 1.91900 A64 1.90762 -0.00016 0.00030 -0.00212 -0.00181 1.90581 A65 1.89487 -0.00006 0.00122 0.00023 0.00144 1.89631 A66 1.89962 -0.00009 -0.00111 -0.00032 -0.00143 1.89819 A67 1.89494 0.00021 -0.00239 0.00088 -0.00202 1.89292 A68 1.79409 0.00001 0.00181 -0.00081 0.00085 1.79493 A69 1.93385 0.00004 0.00066 0.00086 0.00157 1.93543 A70 1.89393 0.00023 -0.00312 0.00489 0.00181 1.89573 A71 1.94435 -0.00014 0.00240 -0.00362 -0.00121 1.94314 A72 1.98148 -0.00010 -0.00421 0.00145 -0.00270 1.97877 A73 1.91279 -0.00002 0.00227 -0.00232 -0.00007 1.91273 A74 1.79285 -0.00019 0.00451 -0.00136 0.00293 1.79577 A75 1.99016 -0.00014 -0.00447 -0.00011 -0.00449 1.98567 A76 1.94247 -0.00013 0.00386 -0.00405 -0.00018 1.94229 A77 1.88789 0.00036 -0.00161 0.00469 0.00316 1.89105 A78 1.94298 0.00007 -0.00250 0.00176 -0.00067 1.94231 A79 1.90494 0.00005 0.00012 -0.00057 -0.00047 1.90447 A80 1.89098 0.00009 0.00612 0.00006 0.00551 1.89649 D1 0.80349 0.00092 0.07463 0.02266 0.09741 0.90090 D2 2.94212 0.00007 0.09667 -0.00756 0.08909 3.03121 D3 -1.34572 0.00024 0.05181 0.02007 0.07206 -1.27366 D4 3.00340 0.00037 0.07949 0.01293 0.09245 3.09585 D5 -1.14116 -0.00049 0.10153 -0.01730 0.08413 -1.05702 D6 0.85419 -0.00031 0.05667 0.01034 0.06711 0.92129 D7 -1.24791 0.00058 0.09439 0.00826 0.10257 -1.14534 D8 0.89071 -0.00027 0.11644 -0.02196 0.09426 0.98497 D9 2.88606 -0.00010 0.07158 0.00567 0.07723 2.96329 D10 -2.92127 0.00003 -0.13257 0.00607 -0.12656 -3.04783 D11 -0.78868 0.00007 -0.12824 0.00734 -0.12087 -0.90955 D12 1.22853 -0.00003 -0.13767 0.00948 -0.12822 1.10031 D13 1.16278 -0.00021 -0.13157 0.00412 -0.12747 1.03531 D14 -2.98781 -0.00017 -0.12725 0.00539 -0.12178 -3.10960 D15 -0.97060 -0.00027 -0.13668 0.00753 -0.12913 -1.09974 D16 -0.89686 -0.00032 -0.15802 0.01681 -0.14126 -1.03812 D17 1.23574 -0.00028 -0.15369 0.01808 -0.13558 1.10016 D18 -3.03024 -0.00038 -0.16313 0.02022 -0.14293 3.11002 D19 -1.95755 0.00048 -0.11560 0.04627 -0.06927 -2.02682 D20 1.16850 0.00043 -0.10854 0.04032 -0.06815 1.10034 D21 0.16440 -0.00019 -0.11025 0.03560 -0.07469 0.08970 D22 -2.99274 -0.00024 -0.10319 0.02965 -0.07358 -3.06632 D23 2.27837 -0.00051 -0.06530 0.00231 -0.06301 2.21536 D24 -0.87877 -0.00056 -0.05824 -0.00364 -0.06189 -0.94066 D25 2.96185 -0.00129 -0.14007 -0.06112 -0.20154 2.76032 D26 -0.10459 -0.00173 -0.13655 -0.08832 -0.22517 -0.32976 D27 0.79361 -0.00092 -0.14191 -0.06858 -0.21049 0.58313 D28 -2.27283 -0.00135 -0.13838 -0.09578 -0.23412 -2.50695 D29 -1.35712 0.00066 -0.17841 -0.02365 -0.20177 -1.55889 D30 1.85962 0.00023 -0.17488 -0.05085 -0.22541 1.63421 D31 3.10997 0.00006 0.00192 0.00146 0.00333 3.11330 D32 -0.05107 0.00035 0.00572 0.01169 0.01736 -0.03371 D33 -0.01709 0.00011 -0.00486 0.00707 0.00221 -0.01487 D34 3.10506 0.00040 -0.00106 0.01730 0.01625 3.12130 D35 -3.11285 0.00000 0.00034 0.00002 0.00031 -3.11254 D36 0.04627 -0.00002 0.00603 -0.00351 0.00249 0.04876 D37 0.01314 -0.00006 0.00733 -0.00599 0.00133 0.01447 D38 -3.11093 -0.00009 0.01302 -0.00952 0.00351 -3.10742 D39 0.00920 -0.00008 -0.00098 -0.00325 -0.00424 0.00496 D40 -3.14053 0.00004 0.00214 0.00049 0.00263 -3.13790 D41 -3.11153 -0.00039 -0.00504 -0.01422 -0.01929 -3.13082 D42 0.02192 -0.00026 -0.00192 -0.01048 -0.01242 0.00950 D43 0.00309 0.00000 0.00445 -0.00184 0.00261 0.00570 D44 3.13137 0.00014 0.00368 0.00401 0.00770 3.13906 D45 -3.13039 -0.00012 0.00133 -0.00555 -0.00423 -3.13462 D46 -0.00211 0.00001 0.00055 0.00030 0.00085 -0.00126 D47 -0.00698 0.00004 -0.00199 0.00289 0.00090 -0.00609 D48 3.12261 0.00012 -0.00574 0.00762 0.00188 3.12449 D49 -3.13528 -0.00009 -0.00122 -0.00297 -0.00419 -3.13946 D50 -0.00568 -0.00001 -0.00497 0.00177 -0.00320 -0.00888 D51 -0.00126 -0.00001 -0.00400 0.00112 -0.00290 -0.00416 D52 3.12285 0.00002 -0.00965 0.00467 -0.00500 3.11785 D53 -3.13086 -0.00009 -0.00025 -0.00362 -0.00388 -3.13474 D54 -0.00675 -0.00006 -0.00591 -0.00007 -0.00598 -0.01274 D55 0.03251 -0.00055 0.00093 -0.02940 -0.02841 0.00410 D56 -3.07364 -0.00061 0.00244 -0.03117 -0.02865 -3.10229 D57 3.10616 -0.00018 -0.00192 -0.00492 -0.00687 3.09929 D58 0.00000 -0.00024 -0.00041 -0.00669 -0.00711 -0.00710 D59 3.04874 0.00061 -0.00604 0.03388 0.02795 3.07670 D60 -0.09710 0.00069 -0.01736 0.04333 0.02606 -0.07104 D61 -0.01743 0.00022 -0.00185 0.00649 0.00464 -0.01279 D62 3.11991 0.00030 -0.01317 0.01594 0.00274 3.12265 D63 0.01538 0.00013 0.00464 0.00205 0.00670 0.02208 D64 -3.13561 0.00007 0.00311 0.00061 0.00370 -3.13191 D65 -3.08977 0.00009 0.00630 0.00044 0.00677 -3.08300 D66 0.04242 0.00003 0.00477 -0.00101 0.00377 0.04620 D67 -0.01326 0.00002 -0.00651 0.00301 -0.00352 -0.01678 D68 3.13016 -0.00014 -0.00585 -0.00305 -0.00890 3.12126 D69 3.13774 0.00008 -0.00499 0.00445 -0.00054 3.13720 D70 -0.00201 -0.00008 -0.00433 -0.00161 -0.00593 -0.00795 D71 -0.00388 -0.00004 0.00429 -0.00319 0.00110 -0.00278 D72 -3.13954 -0.00019 0.00188 -0.00779 -0.00589 3.13775 D73 3.13588 0.00012 0.00363 0.00287 0.00649 -3.14082 D74 0.00022 -0.00003 0.00122 -0.00173 -0.00051 -0.00029 D75 0.01969 -0.00009 -0.00014 -0.00168 -0.00179 0.01790 D76 -3.11773 -0.00016 0.01100 -0.01098 0.00006 -3.11767 D77 -3.12780 0.00006 0.00227 0.00289 0.00516 -3.12264 D78 0.01797 -0.00002 0.01341 -0.00641 0.00701 0.02498 D79 -3.12423 0.00012 -0.01290 0.02286 0.00996 -3.11427 D80 -1.02248 0.00012 -0.01768 0.02673 0.00911 -1.01337 D81 1.01458 0.00021 -0.01851 0.02935 0.01071 1.02529 D82 1.05592 -0.00002 -0.02997 0.02704 -0.00290 1.05302 D83 -3.12552 -0.00002 -0.03476 0.03091 -0.00374 -3.12926 D84 -1.08846 0.00007 -0.03559 0.03354 -0.00215 -1.09061 D85 -0.95315 -0.00004 -0.01704 0.02166 0.00464 -0.94850 D86 1.14860 -0.00004 -0.02183 0.02553 0.00380 1.15240 D87 -3.09753 0.00006 -0.02266 0.02816 0.00540 -3.09213 D88 -3.08280 0.00021 0.00973 -0.00314 0.00660 -3.07620 D89 -0.97857 0.00011 0.01100 -0.00587 0.00514 -0.97343 D90 1.11160 0.00008 0.01208 -0.00704 0.00505 1.11665 D91 1.05448 -0.00003 0.01837 -0.01195 0.00632 1.06080 D92 -3.12448 -0.00014 0.01964 -0.01468 0.00485 -3.11962 D93 -1.03430 -0.00016 0.02072 -0.01585 0.00476 -1.02954 D94 -0.93556 0.00002 0.01788 -0.01093 0.00705 -0.92851 D95 1.16867 -0.00008 0.01915 -0.01366 0.00558 1.17425 D96 -3.02434 -0.00011 0.02023 -0.01483 0.00549 -3.01885 D97 1.95595 -0.00020 -0.03036 -0.00465 -0.03497 1.92099 D98 -2.17297 -0.00023 -0.03051 -0.00346 -0.03391 -2.20687 D99 -0.13094 -0.00022 -0.03136 -0.00493 -0.03624 -0.16718 D100 -2.37945 -0.00001 0.04527 -0.00509 0.04022 -2.33923 D101 1.73385 0.00020 0.03642 0.00259 0.03906 1.77291 D102 -0.27592 0.00030 0.03810 0.00324 0.04142 -0.23449 D103 0.44905 0.00017 0.01258 0.00535 0.01787 0.46692 D104 -1.62992 0.00031 0.00845 0.00963 0.01807 -1.61185 D105 2.55245 0.00016 0.00723 0.00885 0.01604 2.56849 D106 -0.60269 0.00020 0.00999 -0.00229 0.00768 -0.59501 D107 -2.64096 -0.00005 0.01127 -0.00702 0.00427 -2.63669 D108 1.47805 0.00010 0.01145 -0.00293 0.00849 1.48655 D109 1.46894 0.00018 0.01292 -0.00346 0.00944 1.47838 D110 -0.56933 -0.00006 0.01421 -0.00819 0.00603 -0.56330 D111 -2.73350 0.00009 0.01439 -0.00410 0.01025 -2.72326 D112 -2.64477 -0.00003 0.01462 -0.00832 0.00631 -2.63846 D113 1.60015 -0.00027 0.01591 -0.01304 0.00290 1.60305 D114 -0.56403 -0.00012 0.01609 -0.00896 0.00712 -0.55690 D115 0.54225 -0.00025 -0.03038 -0.00024 -0.03072 0.51153 D116 2.65222 -0.00035 -0.03392 0.00108 -0.03291 2.61931 D117 -1.53813 -0.00002 -0.03631 0.00445 -0.03187 -1.57000 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.611181 0.001800 NO RMS Displacement 0.161466 0.001200 NO Predicted change in Energy=-9.094682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507745 0.494008 0.184493 2 6 0 0.421308 0.386520 1.774087 3 8 0 1.624997 0.403075 2.329613 4 6 0 -0.466792 1.620244 2.203557 5 6 0 0.142637 2.593667 2.991735 6 6 0 -0.548494 3.733040 3.391767 7 6 0 -1.874696 3.917673 3.012093 8 6 0 -2.499772 2.945825 2.234627 9 6 0 -1.801374 1.809675 1.838515 10 1 0 -2.312488 1.052373 1.251205 11 1 0 -3.540011 3.070283 1.944730 12 1 0 -2.419271 4.804266 3.323757 13 1 0 -0.053523 4.482807 4.004149 14 1 0 1.174741 2.399371 3.270079 15 6 0 -0.391645 -0.895739 2.205956 16 6 0 -0.149507 -1.366607 3.502865 17 1 0 0.566515 -0.817842 4.104393 18 6 0 -0.762703 -2.509170 3.989028 19 6 0 -1.629628 -3.243847 3.176588 20 6 0 -1.878523 -2.798209 1.888174 21 6 0 -1.273062 -1.630995 1.414342 22 1 0 -1.509288 -1.300997 0.408600 23 1 0 -2.546942 -3.356611 1.238064 24 1 0 -2.098020 -4.150774 3.547336 25 1 0 -0.559919 -2.842580 5.003400 26 6 0 1.468590 -0.548206 -0.373469 27 6 0 1.745238 -0.477439 -1.868167 28 6 0 2.686535 -1.581717 -2.339967 29 1 0 2.912603 -1.457752 -3.401924 30 1 0 3.616457 -1.549232 -1.768819 31 1 0 2.218610 -2.557909 -2.194058 32 8 0 0.521923 -0.597933 -2.646089 33 6 0 0.243886 0.658926 -3.243734 34 6 0 1.624119 1.290443 -3.361289 35 8 0 2.291832 0.806435 -2.210929 36 1 0 1.613936 2.382372 -3.319238 37 1 0 2.132822 0.970008 -4.282895 38 1 0 -0.415882 1.258171 -2.605091 39 1 0 -0.238374 0.486951 -4.210214 40 1 0 2.409250 -0.441457 0.175524 41 1 0 1.103946 -1.558744 -0.160738 42 1 0 -0.476946 0.435362 -0.290712 43 1 0 0.915473 1.488234 -0.015460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595567 0.000000 3 O 2.420343 1.325802 0.000000 4 C 2.508933 1.579633 2.423422 0.000000 5 C 3.524554 2.536105 2.726627 1.392904 0.000000 6 C 4.679057 3.841432 4.115933 2.425371 1.391351 7 C 5.039130 4.390142 5.006599 2.813202 2.413098 8 C 4.388577 3.910863 4.846475 2.427167 2.771200 9 C 3.130302 2.640045 3.736271 1.396513 2.392434 10 H 3.066489 2.861889 4.133805 2.153148 3.381224 11 H 5.110769 4.787876 5.825757 3.407973 3.858145 12 H 6.082822 5.476025 6.059283 3.899361 3.400052 13 H 5.551153 4.688092 4.718656 3.406932 2.152279 14 H 3.687294 2.618630 2.252201 2.106926 1.086492 15 C 2.612778 1.578478 2.401886 2.517106 3.616471 16 C 3.860759 2.527441 2.767158 3.272637 4.003795 17 H 4.134007 2.627146 2.400180 3.259626 3.613319 18 C 5.010748 3.833127 4.115330 4.508607 5.277612 19 C 5.243334 4.399194 4.960846 5.094935 6.103414 20 C 4.408570 3.929979 4.766313 4.649213 5.863042 21 C 3.033057 2.659074 3.657035 3.441437 4.726536 22 H 2.709370 2.905076 4.051900 3.583618 4.956799 23 H 5.026766 4.807167 5.721170 5.479807 6.761287 24 H 6.298628 5.484383 6.006767 6.145836 7.128585 25 H 5.957733 4.671012 4.738911 5.269212 5.838935 26 C 1.523402 2.565640 2.869852 3.884448 4.791046 27 C 2.586216 3.970546 4.290818 5.086481 5.968139 28 C 3.927933 5.092214 5.183747 6.390589 7.234107 29 H 4.738681 6.033157 6.162071 7.232965 8.060124 30 H 4.201708 5.148620 4.957273 6.519069 7.203743 31 H 4.230693 5.257959 5.439062 6.633804 7.598741 32 O 3.033930 4.529595 5.193881 5.423738 6.489625 33 C 3.442320 5.028341 5.747619 5.576933 6.529514 34 C 3.801733 5.351254 5.759669 5.953838 6.652376 35 O 3.003103 4.422165 4.606939 5.268774 5.906011 36 H 4.131067 5.598906 5.985587 5.950759 6.483653 37 H 4.777553 6.321137 6.656167 7.018181 7.714750 38 H 3.036250 4.542891 5.408112 4.822529 5.781000 39 H 4.457600 6.021389 6.800626 6.517130 7.513421 40 H 2.119174 2.681951 2.443027 4.078620 4.720229 41 H 2.165279 2.827295 3.212799 4.261816 5.301389 42 H 1.094931 2.252252 3.359361 2.761417 3.977012 43 H 1.093028 2.158809 2.679620 2.617655 3.295828 6 7 8 9 10 6 C 0.000000 7 C 1.391781 0.000000 8 C 2.401284 1.392717 0.000000 9 C 2.771576 2.413777 1.391224 0.000000 10 H 3.857416 3.391510 2.141812 1.086129 0.000000 11 H 3.388560 2.151885 1.087027 2.150180 2.461656 12 H 2.156839 1.086159 2.155571 3.399312 4.287608 13 H 1.087271 2.149471 3.387868 3.858833 4.944644 14 H 2.182434 3.416265 3.856529 3.354754 4.248650 15 C 4.780831 5.100808 4.382081 3.072721 2.897642 16 C 5.116438 5.580390 5.072400 3.948100 3.949674 17 H 4.739367 5.438542 5.202242 4.200589 4.463972 18 C 6.274376 6.595093 5.987679 4.935176 4.752063 19 C 7.063434 7.167600 6.321114 5.230489 4.757195 20 C 6.832787 6.809279 5.787910 4.608797 3.926963 21 C 5.762645 5.805385 4.808843 3.506743 2.882270 22 H 5.929919 5.843477 4.727677 3.436022 2.625540 23 H 7.674332 7.517599 6.380914 5.254228 4.415232 24 H 8.036153 8.089264 7.228162 6.207658 5.691305 25 H 6.770248 7.169028 6.703339 5.762046 5.685167 26 C 6.047702 6.525616 5.895618 4.598384 4.415650 27 C 7.117321 7.499192 6.824351 5.616835 5.341905 28 C 8.459600 8.927075 8.265792 7.007322 6.695160 29 H 9.223760 9.641216 8.969727 7.769160 7.433297 30 H 8.478258 9.104776 8.581455 7.324479 7.144318 31 H 8.856317 9.262415 8.495144 7.176190 6.740535 32 O 7.507252 7.625583 6.746129 5.595172 5.093751 33 C 7.355809 7.364999 6.539878 5.597907 5.185974 34 C 7.502686 7.730721 7.145701 6.248325 6.068661 35 O 6.929840 7.370192 6.877458 5.844555 5.765988 36 H 7.178998 7.390092 6.934370 6.212466 6.170466 37 H 8.586283 8.829824 8.236679 7.324930 7.098861 38 H 6.488827 6.383874 5.532960 4.687150 4.302381 39 H 8.271843 8.161441 7.259198 6.385897 5.869305 40 H 6.043086 6.737977 6.309681 5.055935 5.067882 41 H 6.584363 6.995021 6.246255 4.876899 4.525874 42 H 4.943728 4.998872 4.095313 2.859449 2.475363 43 H 4.334922 4.780513 4.341815 3.304815 3.494874 11 12 13 14 15 11 H 0.000000 12 H 2.482836 0.000000 13 H 4.288593 2.482546 0.000000 14 H 4.943234 4.324733 2.527487 0.000000 15 C 5.070481 6.152301 5.681248 3.800484 0.000000 16 C 5.797353 6.577506 5.871639 3.998802 1.400829 17 H 6.053529 6.413455 5.337731 3.378828 2.127957 18 C 6.559184 7.528157 7.027866 5.325820 2.433144 19 C 6.710832 8.088097 7.929069 6.302312 2.826365 20 C 6.099421 7.755703 7.798792 6.184409 2.435402 21 C 5.246178 6.809717 6.750774 5.067480 1.394328 22 H 5.058816 6.826452 6.964166 5.393032 2.154959 23 H 6.541446 8.424151 8.678987 7.149219 3.411453 24 H 7.536003 8.963589 8.884107 7.327499 3.912323 25 H 7.293720 8.046902 7.410548 5.787184 3.412359 26 C 6.599514 7.578515 6.840427 4.695743 3.199170 27 C 7.420133 8.496801 7.894534 5.916341 4.619494 28 C 8.875224 9.946245 9.194246 7.043238 5.532737 29 H 9.525022 10.624337 9.946761 7.900202 6.533164 30 H 9.292223 10.135644 9.120383 6.851565 5.682497 31 H 9.053609 10.303293 9.651530 7.451247 5.379253 32 O 7.143580 8.571665 8.388725 6.664162 4.946275 33 C 6.859496 8.210249 8.200141 6.806277 5.702632 34 C 7.615111 8.566551 8.200936 6.738450 6.311649 35 O 7.510320 8.295173 7.592338 5.816081 5.441261 36 H 7.399038 8.140130 7.798990 6.603960 6.730241 37 H 8.681907 9.658377 9.262557 7.746510 7.208269 38 H 5.809028 7.193024 7.362854 6.192741 5.271251 39 H 7.446996 8.953002 9.136563 7.849142 6.565254 40 H 7.131347 7.793818 6.706116 4.378423 3.489131 41 H 6.886743 8.064903 7.428752 5.238530 2.877084 42 H 4.617616 5.993691 5.916665 4.389150 2.830629 43 H 5.118258 5.767751 5.105259 3.419380 3.510923 16 17 18 19 20 16 C 0.000000 17 H 1.084282 0.000000 18 C 1.384851 2.154233 0.000000 19 C 2.412725 3.401377 1.396914 0.000000 20 C 2.765177 3.848596 2.396286 1.385839 0.000000 21 C 2.386254 3.358815 2.767792 2.415356 1.397673 22 H 3.380501 4.266296 3.851823 3.383918 2.137082 23 H 3.851900 4.935058 3.386661 2.147569 1.086849 24 H 3.398568 4.303313 2.161719 1.085984 2.151843 25 H 2.144420 2.485283 1.086845 2.154654 3.383092 26 C 4.279484 4.575772 5.277824 5.428475 4.623928 27 C 5.764431 6.097273 6.687633 6.670254 5.712068 28 C 6.498315 6.826988 7.267296 7.198911 6.340094 29 H 7.553869 7.890399 8.321029 8.191387 7.262015 30 H 6.481241 6.658205 7.297351 7.406091 6.717764 31 H 6.283479 6.740009 6.864485 6.642535 5.788684 32 O 6.233083 6.754210 7.023381 6.747859 5.582374 33 C 7.055080 7.501993 7.960082 7.743528 6.541627 34 C 7.571148 7.829419 8.611687 8.595958 7.519471 35 O 6.582529 6.745241 7.665696 7.797946 6.869350 36 H 7.981583 8.151610 9.109685 9.185358 8.133439 37 H 8.443155 8.717587 9.429394 9.357163 8.268763 38 H 6.653386 7.091692 7.602338 7.427594 6.227597 39 H 7.933168 8.454763 8.745241 8.391619 7.118476 40 H 4.298178 4.355840 5.373968 5.759540 5.183864 41 H 3.876861 4.362237 4.648467 4.631386 3.824844 42 H 4.212545 4.687886 5.202702 5.185308 4.143422 43 H 4.654344 4.734232 5.901817 6.249744 5.459289 21 22 23 24 25 21 C 0.000000 22 H 1.084535 0.000000 23 H 2.152114 2.447505 0.000000 24 H 3.402867 4.280128 2.482934 0.000000 25 H 3.854588 4.938620 4.288384 2.489428 0.000000 26 C 3.447514 3.169556 5.158359 6.408737 6.187869 27 C 4.606049 4.056335 6.030017 7.588919 7.624046 28 C 5.456708 5.023779 6.583452 8.009517 8.127379 29 H 6.383276 5.839331 7.412273 8.980586 9.199219 30 H 5.834946 5.574589 7.091929 8.227076 8.060882 31 H 5.106024 4.717084 5.926877 7.357588 7.720405 32 O 4.558101 3.735137 5.667000 7.605609 8.045092 33 C 5.407637 4.500496 6.633232 8.645020 8.995658 34 C 6.303579 5.544895 7.755444 9.549359 9.582272 35 O 5.638450 5.074615 7.255359 8.775097 8.572884 36 H 6.844607 6.100698 8.427207 10.178922 10.064396 37 H 7.129079 6.358660 8.432130 10.268152 10.393361 38 H 5.023731 4.102098 6.372399 8.362931 8.644422 39 H 6.098516 5.113259 7.055932 9.227478 9.802033 40 H 4.063137 4.018466 5.847302 6.741189 6.155464 41 H 2.852413 2.686926 4.303249 5.542654 5.575393 42 H 2.794788 2.137688 4.582696 6.196058 6.227312 43 H 4.069841 3.720095 6.085406 7.319363 6.791296 26 27 28 29 30 26 C 0.000000 27 C 1.521731 0.000000 28 C 2.533506 1.525799 0.000000 29 H 3.476203 2.162444 1.092807 0.000000 30 H 2.749980 2.158720 1.091797 1.780677 0.000000 31 H 2.813536 2.158389 1.092335 1.775082 1.775454 32 O 2.462408 1.454709 2.397308 2.650646 3.354208 33 C 3.345966 2.331859 3.435667 3.409898 4.292502 34 C 3.511679 2.317216 3.228177 3.035526 3.816952 35 O 2.426734 1.436866 2.423986 2.632559 2.738477 36 H 4.157760 3.209574 4.221781 4.054617 4.676686 37 H 4.246150 2.841872 3.254668 2.697811 3.855946 38 H 3.434293 2.868072 4.214290 4.369210 4.984037 39 H 4.325030 3.217133 4.041324 3.789968 4.996616 40 H 1.094363 2.149159 2.775748 3.752913 2.542633 41 H 1.095175 2.120328 2.693354 3.713048 2.983073 42 H 2.181596 2.873964 4.275004 4.975195 4.783237 43 H 2.140373 2.825758 4.238466 4.912789 4.426712 31 32 33 34 35 31 H 0.000000 32 O 2.631461 0.000000 33 C 3.917829 1.419218 0.000000 34 C 4.065177 2.300502 1.522391 0.000000 35 O 3.365183 2.300910 2.298375 1.415427 0.000000 36 H 5.102748 3.244662 2.202953 1.092786 2.042417 37 H 4.100829 2.780749 2.178235 1.100371 2.084486 38 H 4.655316 2.079971 1.096473 2.175886 2.773291 39 H 4.401458 2.049759 1.093724 2.198898 3.240547 40 H 3.182865 3.398233 4.194160 4.015590 2.695586 41 H 2.524915 2.727431 3.893923 4.316477 3.347899 42 H 4.455156 2.759210 3.047937 3.817601 3.389846 43 H 4.776582 3.380412 3.400078 3.425766 2.679421 36 37 38 39 40 36 H 0.000000 37 H 1.786799 0.000000 38 H 2.427755 3.064957 0.000000 39 H 2.795981 2.420991 1.789611 0.000000 40 H 4.562883 4.684672 4.312995 5.206395 0.000000 41 H 5.076279 4.944224 4.027375 4.731273 1.750777 42 H 4.163484 4.799402 2.457050 3.927095 3.052264 43 H 3.493176 4.467829 2.920894 4.464290 2.447765 41 42 43 41 H 0.000000 42 H 2.548053 0.000000 43 H 3.056257 1.767239 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.671086 0.358745 -0.159999 2 6 0 0.772575 0.034778 -0.757261 3 8 0 0.751186 -0.017663 -2.081852 4 6 0 1.694574 1.193153 -0.206508 5 6 0 2.257748 2.053398 -1.146186 6 6 0 3.056563 3.123467 -0.755413 7 6 0 3.313190 3.350495 0.593533 8 6 0 2.766537 2.490257 1.542650 9 6 0 1.968490 1.422887 1.143471 10 1 0 1.569436 0.749888 1.896800 11 1 0 2.972335 2.647079 2.598436 12 1 0 3.938048 4.183069 0.903558 13 1 0 3.484034 3.785485 -1.504518 14 1 0 2.036370 1.828922 -2.185929 15 6 0 1.348238 -1.299128 -0.140092 16 6 0 2.342969 -1.941207 -0.888802 17 1 0 2.640062 -1.475540 -1.821838 18 6 0 2.898434 -3.142979 -0.482580 19 6 0 2.454747 -3.764900 0.686918 20 6 0 1.467353 -3.149014 1.439439 21 6 0 0.929338 -1.924550 1.033586 22 1 0 0.174434 -1.461731 1.659795 23 1 0 1.105103 -3.617318 2.350869 24 1 0 2.874204 -4.716650 0.999311 25 1 0 3.675056 -3.610550 -1.082138 26 6 0 -1.715206 -0.591952 -0.731612 27 6 0 -3.160839 -0.316212 -0.344599 28 6 0 -4.127354 -1.340267 -0.932158 29 1 0 -5.157937 -1.071191 -0.687774 30 1 0 -4.014594 -1.380650 -2.017365 31 1 0 -3.917629 -2.329939 -0.520140 32 8 0 -3.342680 -0.336491 1.098558 33 6 0 -3.598591 0.988548 1.537830 34 6 0 -4.220158 1.638204 0.309304 35 8 0 -3.541712 1.005584 -0.759777 36 1 0 -4.041043 2.714094 0.241787 37 1 0 -5.303222 1.449530 0.262512 38 1 0 -2.668032 1.491166 1.827120 39 1 0 -4.275258 0.947313 2.396116 40 1 0 -1.617543 -0.555682 -1.821005 41 1 0 -1.494699 -1.624171 -0.439534 42 1 0 -0.677790 0.359798 0.934911 43 1 0 -0.900831 1.373310 -0.495536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3415067 0.2067673 0.1549511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.5170698416 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.11D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 6.05D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999501 0.007052 0.001115 0.030760 Ang= 3.62 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. SCF Done: E(RB3LYP) = -962.628749398 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0042 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 0.001831894 -0.001284132 0.004644750 2 6 -0.007925449 0.001701997 -0.005641558 3 8 0.003505676 0.000231135 0.001957415 4 6 0.001661476 -0.001653121 0.000585917 5 6 0.001797588 -0.000283712 0.000548516 6 6 0.000330975 0.001048348 0.000581369 7 6 -0.000926981 0.001247735 0.000415011 8 6 -0.001987164 0.000527928 -0.000144450 9 6 -0.000300129 -0.001220776 -0.000819622 10 1 0.000192177 0.000813770 0.000235514 11 1 0.000480097 0.000048409 0.000035171 12 1 0.000151798 -0.000357152 -0.000152262 13 1 -0.000153949 -0.000441836 -0.000182892 14 1 -0.000672232 0.000197141 -0.000615619 15 6 0.004508465 0.000902180 0.001693329 16 6 0.001996398 0.000965499 0.000367828 17 1 0.000137550 0.000294275 -0.001431403 18 6 -0.001503213 -0.001999468 0.000661334 19 6 -0.000009619 -0.001066160 0.002160556 20 6 -0.001186535 0.000287118 -0.002122279 21 6 -0.002366298 0.001202483 -0.001360817 22 1 0.001193293 -0.000615774 -0.000202188 23 1 0.000299909 0.000148085 0.000314902 24 1 0.000135886 0.000344272 -0.000205924 25 1 -0.000039832 0.000069748 -0.000411717 26 6 0.000563182 -0.000711847 0.000529359 27 6 -0.002165974 -0.001019438 -0.000762856 28 6 -0.000154346 -0.000525332 0.000019978 29 1 -0.000011463 -0.000098186 0.000376176 30 1 -0.000381324 0.000144425 -0.000240067 31 1 0.000301314 0.000448281 -0.000027182 32 8 0.001916823 0.000334144 0.000051484 33 6 -0.000336372 0.000023357 -0.000436841 34 6 -0.000212481 0.000886919 -0.000295567 35 8 0.000594503 0.000243104 0.000315247 36 1 -0.000029588 -0.000678499 -0.000142243 37 1 -0.000160649 0.000044471 0.000343407 38 1 0.000338898 -0.000126009 -0.000286671 39 1 0.000040649 0.000122708 0.000669730 40 1 -0.000379510 0.000165388 -0.000485730 41 1 -0.000312421 0.000283575 -0.000411876 42 1 0.000368969 -0.000599253 -0.000309688 43 1 -0.001131990 -0.000045801 0.000182461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007925449 RMS 0.001368394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004005855 RMS 0.000654669 Search for a local minimum. Step number 6 out of a maximum of 252 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 5 6 DE= -1.11D-03 DEPred=-9.09D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 3.2962D+00 2.2335D+00 Trust test= 1.22D+00 RLast= 7.44D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00238 0.00255 0.00338 0.00441 Eigenvalues --- 0.00663 0.00983 0.01419 0.01908 0.01949 Eigenvalues --- 0.02794 0.02825 0.02836 0.02843 0.02846 Eigenvalues --- 0.02849 0.02851 0.02855 0.02858 0.02859 Eigenvalues --- 0.02861 0.02864 0.02868 0.02870 0.02874 Eigenvalues --- 0.02888 0.03134 0.03639 0.04681 0.04778 Eigenvalues --- 0.04896 0.05041 0.05102 0.05594 0.05644 Eigenvalues --- 0.05706 0.05848 0.06138 0.07672 0.07917 Eigenvalues --- 0.07993 0.08902 0.09131 0.10140 0.10418 Eigenvalues --- 0.11008 0.11142 0.11962 0.12034 0.12565 Eigenvalues --- 0.14875 0.15811 0.15934 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16020 0.16062 0.18063 Eigenvalues --- 0.18609 0.19458 0.21754 0.21995 0.22000 Eigenvalues --- 0.22001 0.22057 0.22171 0.23058 0.23421 Eigenvalues --- 0.24137 0.24687 0.26137 0.26480 0.28372 Eigenvalues --- 0.28428 0.28648 0.29380 0.30212 0.31871 Eigenvalues --- 0.31899 0.31943 0.31966 0.31998 0.32062 Eigenvalues --- 0.32145 0.32177 0.32216 0.32358 0.32428 Eigenvalues --- 0.32716 0.33032 0.33121 0.33166 0.33172 Eigenvalues --- 0.33213 0.33264 0.33277 0.33281 0.33376 Eigenvalues --- 0.33815 0.35071 0.38158 0.39367 0.42633 Eigenvalues --- 0.43331 0.50165 0.50480 0.50708 0.50969 Eigenvalues --- 0.55805 0.56370 0.56548 0.56673 0.56786 Eigenvalues --- 0.56916 0.57047 0.62406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.83647412D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.98559 -1.49487 0.50928 Iteration 1 RMS(Cart)= 0.11442683 RMS(Int)= 0.00498865 Iteration 2 RMS(Cart)= 0.00989772 RMS(Int)= 0.00007556 Iteration 3 RMS(Cart)= 0.00007725 RMS(Int)= 0.00006696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01518 -0.00384 -0.00729 -0.00879 -0.01608 2.99911 R2 2.87881 0.00035 -0.00621 0.00739 0.00118 2.87999 R3 2.06912 -0.00017 -0.00417 0.00338 -0.00079 2.06833 R4 2.06552 -0.00050 -0.00059 -0.00026 -0.00084 2.06468 R5 2.50540 0.00401 -0.00321 0.01707 0.01386 2.51926 R6 2.98507 -0.00025 -0.00119 0.00496 0.00377 2.98884 R7 2.98289 -0.00221 0.00497 -0.00518 -0.00021 2.98268 R8 2.63221 0.00084 -0.00259 0.00172 -0.00087 2.63134 R9 2.63903 0.00141 -0.00148 0.00186 0.00038 2.63941 R10 2.62927 0.00134 -0.00031 0.00085 0.00055 2.62982 R11 2.05317 -0.00083 -0.00177 -0.00007 -0.00184 2.05133 R12 2.63009 0.00112 -0.00092 0.00043 -0.00048 2.62960 R13 2.05464 -0.00048 -0.00208 0.00114 -0.00094 2.05371 R14 2.63185 0.00071 -0.00027 -0.00019 -0.00047 2.63138 R15 2.05254 -0.00041 -0.00185 0.00105 -0.00080 2.05174 R16 2.62903 0.00156 -0.00109 0.00181 0.00072 2.62975 R17 2.05418 -0.00046 -0.00178 0.00088 -0.00090 2.05329 R18 2.05249 -0.00079 -0.00211 -0.00033 -0.00244 2.05005 R19 2.64718 -0.00044 -0.00366 -0.00114 -0.00479 2.64239 R20 2.63490 0.00157 -0.00212 0.00248 0.00038 2.63528 R21 2.04900 -0.00055 -0.00296 0.00209 -0.00087 2.04813 R22 2.61699 0.00264 0.00193 0.00257 0.00449 2.62148 R23 2.63979 0.00029 -0.00171 -0.00057 -0.00230 2.63749 R24 2.05384 -0.00041 -0.00175 0.00112 -0.00063 2.05321 R25 2.61886 0.00209 -0.00046 0.00298 0.00251 2.62136 R26 2.05221 -0.00042 -0.00154 0.00092 -0.00062 2.05159 R27 2.64122 0.00035 -0.00014 -0.00166 -0.00180 2.63942 R28 2.05385 -0.00045 -0.00184 0.00086 -0.00098 2.05287 R29 2.04947 -0.00026 -0.00232 0.00220 -0.00013 2.04935 R30 2.87565 0.00035 0.00091 0.00147 0.00238 2.87803 R31 2.06805 -0.00055 -0.00487 0.00306 -0.00181 2.06624 R32 2.06958 -0.00024 -0.00142 0.00152 0.00010 2.06968 R33 2.88334 -0.00017 -0.00256 0.00171 -0.00085 2.88250 R34 2.74900 -0.00144 -0.00347 -0.00228 -0.00576 2.74324 R35 2.71528 0.00060 -0.00042 0.00285 0.00244 2.71772 R36 2.06511 -0.00038 -0.00131 0.00072 -0.00059 2.06451 R37 2.06320 -0.00045 -0.00273 0.00222 -0.00051 2.06269 R38 2.06421 -0.00053 -0.00249 0.00146 -0.00103 2.06318 R39 2.68193 0.00008 -0.00062 -0.00018 -0.00082 2.68111 R40 2.87690 -0.00031 -0.00229 0.00194 -0.00034 2.87656 R41 2.07203 -0.00044 -0.00202 0.00116 -0.00087 2.07117 R42 2.06684 -0.00063 -0.00255 0.00110 -0.00145 2.06539 R43 2.67477 0.00026 0.00065 -0.00022 0.00043 2.67520 R44 2.06507 -0.00068 -0.00306 0.00190 -0.00116 2.06391 R45 2.07940 -0.00038 -0.00161 0.00093 -0.00068 2.07872 A1 1.93154 0.00078 -0.00583 0.00785 0.00207 1.93361 A2 1.96065 0.00028 0.00856 -0.00361 0.00487 1.96552 A3 1.83769 -0.00064 -0.00293 -0.00331 -0.00616 1.83153 A4 1.95155 -0.00105 -0.00699 -0.00439 -0.01134 1.94021 A5 1.89654 0.00065 0.00734 0.00488 0.01242 1.90896 A6 1.88052 -0.00000 0.00011 -0.00127 -0.00111 1.87941 A7 1.94703 -0.00013 -0.00399 -0.00118 -0.00538 1.94165 A8 1.82214 0.00168 0.01260 0.00468 0.01783 1.83997 A9 1.93392 -0.00155 0.01319 -0.02424 -0.01084 1.92308 A10 1.96792 -0.00079 -0.02035 0.01177 -0.00863 1.95929 A11 1.94238 0.00043 0.00560 0.00154 0.00690 1.94928 A12 1.84472 0.00040 -0.00718 0.00746 0.00062 1.84534 A13 2.04168 0.00010 -0.00618 0.00103 -0.00515 2.03652 A14 2.17993 0.00037 0.00356 0.00332 0.00689 2.18682 A15 2.06149 -0.00046 0.00257 -0.00438 -0.00180 2.05969 A16 2.11489 0.00004 -0.00145 0.00191 0.00044 2.11532 A17 2.02151 -0.00018 0.00050 -0.00146 -0.00100 2.02052 A18 2.14677 0.00014 0.00108 -0.00047 0.00057 2.14735 A19 2.09848 0.00036 -0.00011 0.00124 0.00114 2.09961 A20 2.09497 -0.00030 -0.00110 -0.00055 -0.00165 2.09332 A21 2.08973 -0.00006 0.00122 -0.00070 0.00051 2.09025 A22 2.07989 -0.00019 0.00065 -0.00154 -0.00090 2.07899 A23 2.10338 0.00017 0.00034 0.00065 0.00098 2.10436 A24 2.09989 0.00003 -0.00094 0.00089 -0.00005 2.09983 A25 2.09845 -0.00017 -0.00048 -0.00007 -0.00055 2.09789 A26 2.09264 0.00004 0.00032 -0.00029 0.00003 2.09267 A27 2.09205 0.00013 0.00018 0.00037 0.00055 2.09260 A28 2.11308 0.00043 -0.00115 0.00291 0.00176 2.11484 A29 2.09034 0.00008 0.00278 0.00020 0.00299 2.09332 A30 2.07961 -0.00052 -0.00163 -0.00310 -0.00472 2.07488 A31 2.02343 0.00178 -0.00431 0.00980 0.00533 2.02876 A32 2.21255 -0.00241 0.00321 -0.01211 -0.00908 2.20347 A33 2.04613 0.00064 0.00239 0.00219 0.00446 2.05060 A34 2.04614 -0.00103 -0.00565 -0.00676 -0.01242 2.03371 A35 2.12446 -0.00057 -0.00126 -0.00262 -0.00387 2.12059 A36 2.11205 0.00161 0.00694 0.00942 0.01635 2.12840 A37 2.09964 0.00018 -0.00035 0.00112 0.00076 2.10040 A38 2.09224 -0.00006 0.00153 -0.00100 0.00054 2.09277 A39 2.09124 -0.00012 -0.00120 -0.00012 -0.00131 2.08993 A40 2.07493 -0.00000 0.00050 0.00061 0.00108 2.07601 A41 2.10404 0.00008 -0.00004 0.00007 0.00001 2.10405 A42 2.10421 -0.00008 -0.00046 -0.00070 -0.00117 2.10304 A43 2.10125 -0.00024 -0.00033 -0.00119 -0.00153 2.09972 A44 2.09595 0.00003 -0.00054 0.00062 0.00007 2.09603 A45 2.08598 0.00021 0.00088 0.00057 0.00143 2.08741 A46 2.11968 -0.00000 -0.00096 -0.00003 -0.00098 2.11870 A47 2.09871 -0.00022 0.00182 -0.00168 0.00010 2.09881 A48 2.06478 0.00022 -0.00088 0.00178 0.00086 2.06563 A49 2.02930 0.00062 -0.00027 0.00368 0.00342 2.03271 A50 1.86677 0.00003 0.00285 0.00479 0.00764 1.87441 A51 1.92849 -0.00037 -0.00325 -0.00435 -0.00760 1.92089 A52 1.90916 -0.00047 0.00106 -0.00886 -0.00778 1.90138 A53 1.86945 -0.00013 0.00154 0.00027 0.00181 1.87126 A54 1.85329 0.00030 -0.00214 0.00451 0.00235 1.85564 A55 1.96299 -0.00035 -0.00095 -0.00196 -0.00292 1.96007 A56 1.94822 0.00063 0.00448 0.00358 0.00806 1.95629 A57 1.92306 -0.00026 -0.00144 -0.00216 -0.00361 1.91945 A58 1.86867 -0.00017 -0.00080 0.00030 -0.00050 1.86817 A59 1.91583 0.00024 -0.00137 -0.00002 -0.00139 1.91444 A60 1.84039 -0.00008 0.00012 0.00049 0.00060 1.84100 A61 1.92411 0.00014 0.00120 -0.00074 0.00046 1.92457 A62 1.92001 -0.00023 -0.00065 -0.00037 -0.00102 1.91900 A63 1.91900 0.00011 0.00139 0.00001 0.00140 1.92040 A64 1.90581 -0.00001 -0.00193 0.00054 -0.00140 1.90441 A65 1.89631 -0.00005 0.00083 0.00015 0.00098 1.89730 A66 1.89819 0.00004 -0.00087 0.00044 -0.00044 1.89775 A67 1.89292 0.00043 -0.00083 0.00020 -0.00067 1.89225 A68 1.79493 -0.00005 -0.00004 -0.00007 -0.00010 1.79483 A69 1.93543 0.00005 0.00123 -0.00008 0.00115 1.93657 A70 1.89573 0.00001 0.00329 -0.00409 -0.00079 1.89494 A71 1.94314 -0.00008 -0.00236 0.00126 -0.00109 1.94205 A72 1.97877 0.00016 -0.00063 0.00240 0.00176 1.98053 A73 1.91273 -0.00008 -0.00117 0.00035 -0.00082 1.91191 A74 1.79577 -0.00016 0.00070 -0.00041 0.00031 1.79609 A75 1.98567 0.00007 -0.00227 0.00139 -0.00090 1.98477 A76 1.94229 -0.00004 -0.00205 0.00262 0.00058 1.94287 A77 1.89105 0.00018 0.00389 -0.00211 0.00179 1.89284 A78 1.94231 -0.00004 0.00055 -0.00271 -0.00216 1.94015 A79 1.90447 -0.00001 -0.00052 0.00085 0.00032 1.90478 A80 1.89649 -0.00010 0.00247 -0.00067 0.00179 1.89828 D1 0.90090 0.00019 0.05992 -0.01418 0.04568 0.94658 D2 3.03121 0.00022 0.04107 0.00232 0.04343 3.07464 D3 -1.27366 0.00088 0.04597 0.00266 0.04857 -1.22508 D4 3.09585 -0.00037 0.05268 -0.01662 0.03600 3.13185 D5 -1.05702 -0.00034 0.03383 -0.00012 0.03375 -1.02327 D6 0.92129 0.00032 0.03874 0.00022 0.03890 0.96019 D7 -1.14534 -0.00061 0.05545 -0.02200 0.03347 -1.11188 D8 0.98497 -0.00058 0.03660 -0.00550 0.03122 1.01619 D9 2.96329 0.00007 0.04151 -0.00516 0.03636 2.99965 D10 -3.04783 0.00026 -0.06063 0.04956 -0.01102 -3.05885 D11 -0.90955 0.00009 -0.05712 0.04422 -0.01288 -0.92242 D12 1.10031 0.00027 -0.05981 0.04999 -0.00978 1.09053 D13 1.03531 0.00009 -0.06201 0.05160 -0.01045 1.02486 D14 -3.10960 -0.00009 -0.05850 0.04626 -0.01230 -3.12190 D15 -1.09974 0.00010 -0.06119 0.05203 -0.00921 -1.10894 D16 -1.03812 0.00031 -0.06282 0.05270 -0.01009 -1.04821 D17 1.10016 0.00013 -0.05931 0.04736 -0.01195 1.08821 D18 3.11002 0.00032 -0.06199 0.05313 -0.00885 3.10117 D19 -2.02682 -0.00035 -0.01238 -0.01993 -0.03232 -2.05914 D20 1.10034 -0.00045 -0.01469 -0.02257 -0.03728 1.06306 D21 0.08970 0.00014 -0.02031 -0.01181 -0.03222 0.05748 D22 -3.06632 0.00004 -0.02262 -0.01445 -0.03718 -3.10350 D23 2.21536 0.00047 -0.03053 0.00202 -0.02839 2.18697 D24 -0.94066 0.00037 -0.03284 -0.00062 -0.03335 -0.97401 D25 2.76032 -0.00118 -0.13090 -0.05740 -0.18805 2.57227 D26 -0.32976 -0.00147 -0.15590 -0.05452 -0.21008 -0.53985 D27 0.58313 -0.00018 -0.13884 -0.03911 -0.17812 0.40501 D28 -2.50695 -0.00047 -0.16383 -0.03623 -0.20015 -2.70711 D29 -1.55889 0.00027 -0.11260 -0.05920 -0.17200 -1.73089 D30 1.63421 -0.00001 -0.13760 -0.05632 -0.19403 1.44018 D31 3.11330 0.00007 0.00235 0.00144 0.00385 3.11715 D32 -0.03371 0.00016 0.01435 -0.00301 0.01138 -0.02233 D33 -0.01487 0.00016 0.00453 0.00383 0.00835 -0.00652 D34 3.12130 0.00024 0.01652 -0.00062 0.01588 3.13719 D35 -3.11254 -0.00005 0.00014 -0.00187 -0.00168 -3.11422 D36 0.04876 -0.00010 -0.00047 -0.00266 -0.00310 0.04566 D37 0.01447 -0.00015 -0.00223 -0.00449 -0.00672 0.00775 D38 -3.10742 -0.00020 -0.00284 -0.00529 -0.00814 -3.11556 D39 0.00496 -0.00005 -0.00371 -0.00042 -0.00411 0.00085 D40 -3.13790 -0.00006 0.00156 -0.00419 -0.00264 -3.14054 D41 -3.13082 -0.00014 -0.01657 0.00436 -0.01220 3.14017 D42 0.00950 -0.00015 -0.01131 0.00058 -0.01073 -0.00122 D43 0.00570 -0.00006 0.00042 -0.00237 -0.00195 0.00375 D44 3.13906 0.00002 0.00581 -0.00254 0.00326 -3.14086 D45 -3.13462 -0.00005 -0.00481 0.00140 -0.00342 -3.13804 D46 -0.00126 0.00003 0.00057 0.00122 0.00179 0.00053 D47 -0.00609 0.00007 0.00185 0.00171 0.00355 -0.00254 D48 3.12449 0.00015 0.00463 0.00255 0.00719 3.13168 D49 -3.13946 -0.00001 -0.00354 0.00189 -0.00165 -3.14111 D50 -0.00888 0.00006 -0.00075 0.00273 0.00198 -0.00690 D51 -0.00416 0.00004 -0.00092 0.00175 0.00085 -0.00331 D52 3.11785 0.00009 -0.00026 0.00258 0.00234 3.12019 D53 -3.13474 -0.00004 -0.00370 0.00091 -0.00279 -3.13753 D54 -0.01274 0.00002 -0.00304 0.00174 -0.00129 -0.01403 D55 0.00410 -0.00043 -0.02845 -0.00545 -0.03397 -0.02986 D56 -3.10229 -0.00050 -0.02941 -0.00687 -0.03632 -3.13861 D57 3.09929 -0.00028 -0.00584 -0.00852 -0.01436 3.08493 D58 -0.00710 -0.00034 -0.00681 -0.00994 -0.01671 -0.02382 D59 3.07670 0.00065 0.03047 0.00767 0.03815 3.11485 D60 -0.07104 0.00098 0.03407 0.02023 0.05434 -0.01671 D61 -0.01279 0.00034 0.00546 0.01040 0.01585 0.00306 D62 3.12265 0.00066 0.00907 0.02296 0.03204 -3.12849 D63 0.02208 0.00010 0.00436 0.00132 0.00565 0.02772 D64 -3.13191 0.00005 0.00215 0.00179 0.00392 -3.12799 D65 -3.08300 0.00008 0.00362 0.00018 0.00376 -3.07924 D66 0.04620 0.00004 0.00141 0.00065 0.00204 0.04824 D67 -0.01678 0.00017 -0.00032 0.00709 0.00676 -0.01002 D68 3.12126 -0.00004 -0.00595 0.00209 -0.00385 3.11741 D69 3.13720 0.00021 0.00188 0.00662 0.00846 -3.13752 D70 -0.00795 0.00001 -0.00375 0.00162 -0.00214 -0.01009 D71 -0.00278 -0.00017 -0.00099 -0.00664 -0.00761 -0.01039 D72 3.13775 -0.00028 -0.00672 -0.00816 -0.01484 3.12291 D73 -3.14082 0.00003 0.00464 -0.00164 0.00299 -3.13783 D74 -0.00029 -0.00008 -0.00109 -0.00316 -0.00424 -0.00453 D75 0.01790 -0.00009 -0.00170 -0.00229 -0.00395 0.01394 D76 -3.11767 -0.00040 -0.00526 -0.01460 -0.01984 -3.13750 D77 -3.12264 0.00002 0.00399 -0.00078 0.00324 -3.11940 D78 0.02498 -0.00030 0.00043 -0.01309 -0.01265 0.01233 D79 -3.11427 0.00014 0.01605 0.01443 0.03048 -3.08378 D80 -1.01337 0.00014 0.01753 0.01599 0.03353 -0.97984 D81 1.02529 0.00026 0.01951 0.01742 0.03693 1.06222 D82 1.05302 0.00004 0.01164 0.01249 0.02412 1.07715 D83 -3.12926 0.00003 0.01312 0.01405 0.02717 -3.10210 D84 -1.09061 0.00016 0.01509 0.01548 0.03057 -1.06004 D85 -0.94850 -0.00001 0.01282 0.01150 0.02431 -0.92419 D86 1.15240 -0.00002 0.01430 0.01306 0.02736 1.17975 D87 -3.09213 0.00011 0.01627 0.01449 0.03076 -3.06138 D88 -3.07620 0.00031 0.00180 0.00091 0.00271 -3.07348 D89 -0.97343 0.00024 -0.00025 0.00087 0.00062 -0.97281 D90 1.11665 0.00022 -0.00087 0.00118 0.00032 1.11697 D91 1.06080 -0.00015 -0.00266 -0.00254 -0.00520 1.05559 D92 -3.11962 -0.00022 -0.00472 -0.00258 -0.00730 -3.12692 D93 -1.02954 -0.00024 -0.00533 -0.00227 -0.00760 -1.03714 D94 -0.92851 -0.00009 -0.00170 -0.00326 -0.00495 -0.93347 D95 1.17425 -0.00016 -0.00376 -0.00330 -0.00705 1.16720 D96 -3.01885 -0.00018 -0.00437 -0.00298 -0.00735 -3.02620 D97 1.92099 -0.00010 -0.01979 -0.00195 -0.02173 1.89926 D98 -2.20687 -0.00024 -0.01867 -0.00194 -0.02061 -2.22749 D99 -0.16718 -0.00008 -0.02055 -0.00159 -0.02215 -0.18933 D100 -2.33923 -0.00045 0.01776 -0.00247 0.01529 -2.32393 D101 1.77291 0.00000 0.02089 0.00152 0.02240 1.79532 D102 -0.23449 0.00012 0.02240 0.00093 0.02333 -0.21117 D103 0.46692 0.00011 0.01153 0.00142 0.01296 0.47988 D104 -1.61185 0.00021 0.01372 0.00002 0.01375 -1.59809 D105 2.56849 0.00028 0.01231 0.00225 0.01457 2.58306 D106 -0.59501 0.00015 0.00274 -0.00079 0.00197 -0.59303 D107 -2.63669 -0.00000 -0.00124 0.00131 0.00008 -2.63661 D108 1.48655 -0.00001 0.00283 -0.00296 -0.00012 1.48643 D109 1.47838 0.00014 0.00305 -0.00032 0.00274 1.48112 D110 -0.56330 -0.00002 -0.00093 0.00178 0.00085 -0.56246 D111 -2.72326 -0.00002 0.00314 -0.00249 0.00065 -2.72260 D112 -2.63846 0.00009 -0.00085 0.00297 0.00214 -2.63632 D113 1.60305 -0.00007 -0.00483 0.00507 0.00024 1.60329 D114 -0.55690 -0.00007 -0.00076 0.00081 0.00005 -0.55686 D115 0.51153 -0.00015 -0.01559 -0.00048 -0.01605 0.49548 D116 2.61931 -0.00006 -0.01604 -0.00007 -0.01609 2.60322 D117 -1.57000 0.00002 -0.01385 -0.00203 -0.01587 -1.58587 Item Value Threshold Converged? Maximum Force 0.004006 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.597625 0.001800 NO RMS Displacement 0.116775 0.001200 NO Predicted change in Energy=-5.016887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516901 0.518804 0.186075 2 6 0 0.417909 0.436810 1.767920 3 8 0 1.624471 0.499518 2.331415 4 6 0 -0.506323 1.647224 2.194814 5 6 0 0.069880 2.615899 3.012467 6 6 0 -0.649075 3.735398 3.420497 7 6 0 -1.969210 3.907832 3.015706 8 6 0 -2.559920 2.944195 2.202420 9 6 0 -1.834040 1.827073 1.800307 10 1 0 -2.321508 1.079679 1.183338 11 1 0 -3.592880 3.061396 1.886425 12 1 0 -2.534010 4.779895 3.330870 13 1 0 -0.178731 4.479328 4.058010 14 1 0 1.101218 2.437673 3.300439 15 6 0 -0.359576 -0.867698 2.198051 16 6 0 0.040247 -1.457251 3.401293 17 1 0 0.866836 -0.985785 3.920081 18 6 0 -0.566418 -2.608898 3.880950 19 6 0 -1.578969 -3.230019 3.148197 20 6 0 -1.974745 -2.670599 1.942112 21 6 0 -1.375020 -1.497311 1.478908 22 1 0 -1.711490 -1.085354 0.533841 23 1 0 -2.748942 -3.148103 1.348204 24 1 0 -2.040596 -4.143812 3.509487 25 1 0 -0.243670 -3.038065 4.825490 26 6 0 1.464744 -0.546183 -0.352487 27 6 0 1.742883 -0.512903 -1.849494 28 6 0 2.636052 -1.665157 -2.298113 29 1 0 2.870367 -1.570739 -3.360997 30 1 0 3.565303 -1.660829 -1.725480 31 1 0 2.127982 -2.617626 -2.134804 32 8 0 0.523332 -0.590064 -2.633115 33 6 0 0.292302 0.676762 -3.228704 34 6 0 1.695793 1.252721 -3.353653 35 8 0 2.351213 0.739842 -2.208461 36 1 0 1.728414 2.343577 -3.311093 37 1 0 2.186659 0.913056 -4.277614 38 1 0 -0.338579 1.302435 -2.587011 39 1 0 -0.202867 0.523907 -4.190991 40 1 0 2.410604 -0.444759 0.186581 41 1 0 1.081323 -1.544510 -0.116151 42 1 0 -0.461694 0.459455 -0.300530 43 1 0 0.930133 1.509152 -0.019314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587059 0.000000 3 O 2.414449 1.333135 0.000000 4 C 2.520982 1.581628 2.424081 0.000000 5 C 3.547693 2.533466 2.712868 1.392443 0.000000 6 C 4.708234 3.840593 4.101955 2.425520 1.391641 7 C 5.066860 4.393552 4.999940 2.815004 2.413916 8 C 4.406245 3.917045 4.847908 2.428879 2.771246 9 C 3.137552 2.646726 3.742429 1.396715 2.390918 10 H 3.060340 2.873922 4.150351 2.154087 3.380004 11 H 5.123111 4.794677 5.829407 3.409079 3.857753 12 H 6.111848 5.478962 6.050909 3.900739 3.400662 13 H 5.582252 4.684276 4.698037 3.405823 2.151125 14 H 3.704422 2.611317 2.229180 2.105090 1.085518 15 C 2.595890 1.578365 2.413194 2.519202 3.603214 16 C 3.803896 2.529428 2.735571 3.375218 4.091774 17 H 4.040921 2.618608 2.303041 3.434363 3.798819 18 C 4.960666 3.835379 4.106495 4.578345 5.334570 19 C 5.217328 4.397536 4.983834 5.083995 6.075515 20 C 4.411832 3.925702 4.812022 4.567683 5.768294 21 C 3.052131 2.653102 3.702842 3.339949 4.621476 22 H 2.767669 2.893835 4.107521 3.417345 4.797514 23 H 5.046036 4.801740 5.779150 5.361087 6.628668 24 H 6.271033 5.482646 6.031673 6.133389 7.098932 25 H 5.895249 4.675593 4.714324 5.379719 5.945811 26 C 1.524025 2.560911 2.884845 3.896778 4.823621 27 C 2.590558 3.967770 4.303373 5.107005 6.018887 28 C 3.928317 5.086359 5.209764 6.405683 7.287999 29 H 4.742016 6.029145 6.183993 7.254265 8.123528 30 H 4.206851 5.148788 4.989220 6.549050 7.277123 31 H 4.221286 5.242631 5.469663 6.623753 7.623645 32 O 3.029433 4.520475 5.200601 5.419829 6.508181 33 C 3.425801 5.003960 5.720228 5.567239 6.539262 34 C 3.802380 5.341274 5.735189 5.982510 6.710389 35 O 3.024461 4.431828 4.603953 5.327071 5.998513 36 H 4.126469 5.581179 5.937108 5.982806 6.543111 37 H 4.782055 6.316943 6.645775 7.048651 7.779827 38 H 3.005983 4.504111 5.356226 4.797173 5.765950 39 H 4.435854 5.991792 6.773591 6.490950 7.506040 40 H 2.124751 2.692328 2.471837 4.113132 4.778310 41 H 2.160365 2.813444 3.234754 4.248334 5.302854 42 H 1.094511 2.247822 3.358693 2.763970 3.988580 43 H 1.092581 2.146275 2.650922 2.642883 3.340153 6 7 8 9 10 6 C 0.000000 7 C 1.391526 0.000000 8 C 2.400217 1.392469 0.000000 9 C 2.769632 2.413508 1.391603 0.000000 10 H 3.854187 3.388235 2.138174 1.084839 0.000000 11 H 3.387277 2.151287 1.086552 2.150462 2.457218 12 H 2.156846 1.085735 2.154963 3.398784 4.283532 13 H 1.086775 2.149144 3.386726 3.856388 4.940936 14 H 2.182208 3.416133 3.855664 3.352457 4.247507 15 C 4.771444 5.105405 4.401370 3.097424 2.944673 16 C 5.238239 5.742013 5.250800 4.106446 4.115001 17 H 4.983688 5.727873 5.489787 4.438507 4.682034 18 C 6.361521 6.721922 6.134196 5.061006 4.895207 19 C 7.032488 7.149738 6.322790 5.239852 4.794323 20 C 6.706701 6.665463 5.651204 4.502107 3.841949 21 C 5.628323 5.650697 4.653433 3.371280 2.761174 22 H 5.718493 5.581933 4.443113 3.178237 2.341225 23 H 7.489087 7.292102 6.154795 5.078761 4.252531 24 H 8.001638 8.067087 7.226200 6.214132 5.724923 25 H 6.929514 7.382295 6.930580 5.945635 5.876946 26 C 6.085686 6.555533 5.908317 4.598787 4.397486 27 C 7.179299 7.549351 6.847163 5.620579 5.315417 28 C 8.524116 8.972364 8.276415 6.998174 6.650716 29 H 9.302162 9.700442 8.990231 7.766314 7.391296 30 H 8.565123 9.171677 8.611214 7.331408 7.115205 31 H 8.884499 9.268027 8.468872 7.137091 6.669190 32 O 7.531957 7.638914 6.736455 5.572700 5.044449 33 C 7.379249 7.385588 6.540148 5.579919 5.143973 34 C 7.586250 7.813488 7.200147 6.273189 6.062420 35 O 7.047003 7.482923 6.959473 5.896493 5.783953 36 H 7.273508 7.493177 7.010662 6.251741 6.180551 37 H 8.675708 8.912488 8.285311 7.344561 7.083313 38 H 6.488904 6.390422 5.528868 4.664784 4.265813 39 H 8.273302 8.155207 7.231127 6.344653 5.803528 40 H 6.106846 6.792037 6.344661 5.077631 5.070535 41 H 6.586318 6.988727 6.227591 4.851775 4.489354 42 H 4.961145 5.016107 4.103808 2.857836 2.458749 43 H 4.391170 4.834377 4.379032 3.324567 3.493421 11 12 13 14 15 11 H 0.000000 12 H 2.482110 0.000000 13 H 4.287509 2.483227 0.000000 14 H 4.941966 4.324559 2.525973 0.000000 15 C 5.097955 6.156845 5.664172 3.778181 0.000000 16 C 5.992713 6.747870 5.976806 4.038101 1.398293 17 H 6.356453 6.719820 5.565941 3.486969 2.117409 18 C 6.729772 7.666046 7.101028 5.346576 2.430373 19 C 6.725311 8.068717 7.888122 6.271308 2.823165 20 C 5.956276 7.599427 7.669691 6.115640 2.434077 21 C 5.085940 6.646528 6.618391 4.993379 1.394528 22 H 4.750226 6.549889 6.762752 5.289339 2.155143 23 H 6.289657 8.174980 8.492746 7.059450 3.410507 24 H 7.547115 8.939122 8.838890 7.295933 3.908788 25 H 7.553723 8.282514 7.556748 5.841079 3.409892 26 C 6.603553 7.610798 6.885438 4.730689 3.152262 27 C 7.429877 8.552291 7.969541 5.969878 4.574804 28 C 8.868498 9.997683 9.277823 7.108636 5.461246 29 H 9.527102 10.692003 10.046988 7.973204 6.467597 30 H 9.305098 10.210348 9.228655 6.937527 5.606052 31 H 9.008320 10.311696 9.697351 7.493474 5.293753 32 O 7.120576 8.587951 8.423941 6.686419 4.919021 33 C 6.851691 8.237217 8.232714 6.810643 5.679786 34 C 7.661578 8.661121 8.298047 6.784877 6.288253 35 O 7.582212 8.418528 7.723537 5.898567 5.417555 36 H 7.472993 8.259514 7.905840 6.641881 6.709892 37 H 8.718590 9.753265 9.369952 7.805737 7.182522 38 H 5.804829 7.206522 7.367124 6.166348 5.254211 39 H 7.407160 8.951315 9.148331 7.841215 6.540717 40 H 7.157124 7.850654 6.777850 4.440610 3.449461 41 H 6.860966 8.059198 7.436261 5.247023 2.808877 42 H 4.621384 6.012300 5.936019 4.395795 2.831019 43 H 5.147713 5.824241 5.164891 3.451403 3.497066 16 17 18 19 20 16 C 0.000000 17 H 1.083822 0.000000 18 C 1.387229 2.165697 0.000000 19 C 2.414254 3.407984 1.395700 0.000000 20 C 2.767963 3.850396 2.397141 1.387166 0.000000 21 C 2.387499 3.353641 2.767539 2.414621 1.396722 22 H 3.380706 4.257265 3.851690 3.384081 2.136711 23 H 3.854054 4.935993 3.386585 2.148377 1.086332 24 H 3.399886 4.312179 2.160358 1.085656 2.152059 25 H 2.146606 2.502966 1.086511 2.152483 3.383124 26 C 4.117050 4.336540 5.128587 5.359286 4.648485 27 C 5.600137 5.854834 6.524114 6.587437 5.731726 28 C 6.266152 6.500585 7.023339 7.062399 6.344279 29 H 7.331510 7.574326 8.083011 8.057258 7.266896 30 H 6.225052 6.293629 7.028657 7.258004 6.720342 31 H 6.029385 6.396486 6.591598 6.482793 5.784152 32 O 6.115510 6.574114 6.906250 6.694221 5.612639 33 C 6.969535 7.362017 7.879096 7.709051 6.563663 34 C 7.464186 7.655409 8.507008 8.549448 7.543899 35 O 6.452684 6.537599 7.537079 7.739503 6.897266 36 H 7.896349 8.007300 9.028773 9.150201 8.151780 37 H 8.318116 8.517614 9.302998 9.299876 8.297280 38 H 6.604481 7.002231 7.562074 7.414467 6.242996 39 H 7.850279 8.319431 8.666191 8.357589 7.138583 40 H 4.120450 4.076144 5.214837 5.696098 5.221833 41 H 3.669314 4.080361 4.452504 4.535864 3.852801 42 H 4.198715 4.654812 5.187536 5.172450 4.137150 43 H 4.614325 4.663427 5.866009 6.228038 5.454890 21 22 23 24 25 21 C 0.000000 22 H 1.084469 0.000000 23 H 2.151710 2.448351 0.000000 24 H 3.401502 4.279830 2.482809 0.000000 25 H 3.854023 4.938201 4.287192 2.486662 0.000000 26 C 3.510400 3.341369 5.236170 6.336023 5.994964 27 C 4.665687 4.235644 6.111141 7.497793 7.407986 28 C 5.512056 5.220848 6.670301 7.857671 7.805344 29 H 6.438430 6.033140 7.499419 8.828467 8.880813 30 H 5.890809 5.768904 7.178385 8.062022 7.701965 31 H 5.156068 4.920475 6.016406 7.180829 7.365270 32 O 4.619044 3.907602 5.753454 7.545490 7.887445 33 C 5.446849 4.612698 6.695285 8.607182 8.885789 34 C 6.351867 5.673516 7.824984 9.496624 9.437729 35 O 5.699681 5.230404 7.333319 8.708215 8.395384 36 H 6.879523 6.194677 8.480230 10.139624 9.952646 37 H 7.185608 6.506866 8.514869 10.201987 10.216866 38 H 5.044253 4.162468 6.411166 8.350196 8.590351 39 H 6.132456 5.214375 7.116799 9.190333 9.694650 40 H 4.136294 4.186002 5.939558 6.673671 5.940529 41 H 2.929174 2.903983 4.403042 5.444998 5.329740 42 H 2.798124 2.155133 4.578679 6.180553 6.209369 43 H 4.073968 3.743743 6.090625 7.296141 6.747378 26 27 28 29 30 26 C 0.000000 27 C 1.522990 0.000000 28 C 2.531704 1.525352 0.000000 29 H 3.475144 2.162147 1.092493 0.000000 30 H 2.745887 2.157390 1.091529 1.779317 0.000000 31 H 2.812012 2.158602 1.091788 1.775009 1.774514 32 O 2.467680 1.451661 2.394084 2.645772 3.350213 33 C 3.338089 2.328456 3.441475 3.422745 4.293780 34 C 3.506627 2.319943 3.242262 3.058039 3.825544 35 O 2.425764 1.438156 2.423467 2.633751 2.733223 36 H 4.144102 3.208731 4.233188 4.077795 4.682264 37 H 4.249372 2.850625 3.281396 2.734388 3.878006 38 H 3.415035 2.858648 4.211710 4.376245 4.976291 39 H 4.319737 3.216135 4.053942 3.810669 5.005089 40 H 1.093405 2.143852 2.777391 3.750270 2.543252 41 H 1.095227 2.122817 2.681920 3.705455 2.962031 42 H 2.173746 2.864425 4.254450 4.958909 4.768941 43 H 2.149701 2.845844 4.263721 4.941364 4.461378 31 32 33 34 35 31 H 0.000000 32 O 2.633291 0.000000 33 C 3.926746 1.418785 0.000000 34 C 4.080682 2.299934 1.522211 0.000000 35 O 3.365687 2.300029 2.298693 1.415657 0.000000 36 H 5.114376 3.243166 2.201699 1.092173 2.043438 37 H 4.130471 2.780360 2.178218 1.100012 2.082901 38 H 4.653525 2.080041 1.096015 2.174599 2.773949 39 H 4.419275 2.048237 1.092956 2.199367 3.240428 40 H 3.192186 3.396115 4.172432 3.990695 2.672646 41 H 2.514366 2.749078 3.904432 4.322440 3.347932 42 H 4.420341 2.740934 3.031491 3.821725 3.410464 43 H 4.789617 3.377003 3.376372 3.430715 2.720969 36 37 38 39 40 36 H 0.000000 37 H 1.786209 0.000000 38 H 2.425022 3.063753 0.000000 39 H 2.795579 2.422555 1.788093 0.000000 40 H 4.524812 4.671494 4.278261 5.189575 0.000000 41 H 5.073815 4.957739 4.028197 4.746769 1.751596 42 H 4.172527 4.799659 2.440035 3.899594 3.050407 43 H 3.488456 4.479655 2.871486 4.433654 2.460072 41 42 43 41 H 0.000000 42 H 2.535897 0.000000 43 H 3.058935 1.765822 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.661584 0.391168 -0.172784 2 6 0 0.769021 0.039975 -0.763367 3 8 0 0.744682 -0.002163 -2.095613 4 6 0 1.737291 1.164978 -0.217136 5 6 0 2.352768 1.975701 -1.167301 6 6 0 3.200053 3.013112 -0.789742 7 6 0 3.450419 3.260414 0.556550 8 6 0 2.845966 2.453995 1.517432 9 6 0 2.001221 1.417870 1.130900 10 1 0 1.557561 0.790227 1.896474 11 1 0 3.039846 2.629914 2.571975 12 1 0 4.110157 4.069021 0.856086 13 1 0 3.668917 3.633928 -1.548579 14 1 0 2.125593 1.744471 -2.203291 15 6 0 1.295405 -1.314161 -0.146544 16 6 0 2.094342 -2.103582 -0.979455 17 1 0 2.259848 -1.733032 -1.984428 18 6 0 2.612275 -3.316650 -0.549787 19 6 0 2.316919 -3.796843 0.726988 20 6 0 1.509129 -3.036648 1.559941 21 6 0 1.012082 -1.805036 1.127613 22 1 0 0.386748 -1.235202 1.806082 23 1 0 1.253145 -3.400595 2.550966 24 1 0 2.702098 -4.756186 1.058570 25 1 0 3.240597 -3.903263 -1.214320 26 6 0 -1.717079 -0.571573 -0.703550 27 6 0 -3.159030 -0.284002 -0.306585 28 6 0 -4.124026 -1.347794 -0.820228 29 1 0 -5.153373 -1.074101 -0.577169 30 1 0 -4.026764 -1.447318 -1.902850 31 1 0 -3.899338 -2.311036 -0.357970 32 8 0 -3.325870 -0.218309 1.133960 33 6 0 -3.559395 1.133216 1.496997 34 6 0 -4.202066 1.713477 0.245040 35 8 0 -3.555658 1.007980 -0.798279 36 1 0 -4.013978 2.780691 0.108957 37 1 0 -5.287292 1.534143 0.232773 38 1 0 -2.618882 1.643540 1.734172 39 1 0 -4.215294 1.150519 2.371096 40 1 0 -1.642165 -0.569790 -1.794384 41 1 0 -1.489710 -1.593267 -0.381111 42 1 0 -0.669289 0.422050 0.921265 43 1 0 -0.875933 1.399517 -0.534752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3404876 0.2069852 0.1557450 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1788.1012927354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.13D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.64D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999854 0.010410 -0.003949 0.012962 Ang= 1.96 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. SCF Done: E(RB3LYP) = -962.629501525 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0042 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 0.001543159 -0.000240356 0.002888069 2 6 -0.002767991 0.000512337 -0.000817945 3 8 -0.001081670 -0.000190874 -0.000507574 4 6 0.002053387 -0.002002455 -0.000612746 5 6 0.001267713 0.000663743 0.000611452 6 6 0.000501026 0.000708174 0.000571581 7 6 -0.000870179 0.001002284 0.000186840 8 6 -0.001308278 0.000529274 -0.000084734 9 6 -0.000468428 -0.000933802 -0.000651443 10 1 0.000022333 0.000699974 0.000083983 11 1 0.000194161 -0.000059207 -0.000007935 12 1 0.000038269 -0.000134650 0.000017419 13 1 -0.000039392 -0.000143586 -0.000067590 14 1 -0.000317212 -0.000139935 -0.000154380 15 6 0.004163053 0.001925090 0.001013181 16 6 0.000920223 0.000105416 0.000106176 17 1 -0.000082705 0.000806735 -0.000475597 18 6 -0.000994068 -0.001663981 0.000343399 19 6 0.000598124 -0.001077309 0.001954283 20 6 -0.000689624 0.000896426 -0.002180843 21 6 -0.002287202 -0.000483205 -0.001151503 22 1 0.000564474 -0.000531011 -0.000065836 23 1 -0.000016977 0.000085956 0.000207806 24 1 -0.000112774 0.000261816 0.000019664 25 1 0.000116928 -0.000025112 -0.000183214 26 6 0.000269685 -0.000488077 0.000032581 27 6 -0.001422448 -0.000775366 -0.000274286 28 6 0.000234352 -0.000368085 0.000040473 29 1 -0.000089545 0.000002221 0.000178846 30 1 -0.000213850 0.000086826 -0.000093663 31 1 0.000073824 0.000185994 -0.000026710 32 8 0.001299938 0.000090351 0.000203084 33 6 -0.000365024 0.000355766 -0.000301515 34 6 -0.000046512 0.000160111 -0.000277974 35 8 0.000354618 0.000551885 0.000375991 36 1 0.000020741 -0.000264448 -0.000043836 37 1 -0.000165210 0.000047802 0.000083583 38 1 0.000151726 -0.000062588 -0.000077282 39 1 -0.000020940 0.000035430 0.000249015 40 1 -0.000186512 0.000368351 0.000040454 41 1 -0.000283948 0.000187842 -0.000500523 42 1 -0.000257059 -0.000643413 0.000008896 43 1 -0.000300184 -0.000042343 -0.000659647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163053 RMS 0.000851290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383854 RMS 0.000443350 Search for a local minimum. Step number 7 out of a maximum of 252 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 6 7 DE= -7.52D-04 DEPred=-5.02D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 3.7562D+00 1.5460D+00 Trust test= 1.50D+00 RLast= 5.15D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00247 0.00255 0.00337 0.00367 Eigenvalues --- 0.00683 0.00977 0.01418 0.01904 0.01937 Eigenvalues --- 0.02482 0.02826 0.02832 0.02843 0.02847 Eigenvalues --- 0.02847 0.02850 0.02853 0.02857 0.02860 Eigenvalues --- 0.02862 0.02864 0.02869 0.02871 0.02876 Eigenvalues --- 0.02892 0.03126 0.03616 0.04518 0.04782 Eigenvalues --- 0.04820 0.04941 0.05097 0.05546 0.05620 Eigenvalues --- 0.05640 0.05718 0.06134 0.07640 0.07898 Eigenvalues --- 0.08044 0.08929 0.09122 0.10227 0.10420 Eigenvalues --- 0.11007 0.11142 0.11987 0.12039 0.12585 Eigenvalues --- 0.14721 0.15486 0.15932 0.15980 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16012 0.16050 0.18143 Eigenvalues --- 0.18617 0.19415 0.21577 0.21989 0.21999 Eigenvalues --- 0.22003 0.22030 0.22177 0.22382 0.23406 Eigenvalues --- 0.23598 0.24896 0.25607 0.26510 0.28345 Eigenvalues --- 0.28428 0.28657 0.29206 0.30356 0.31856 Eigenvalues --- 0.31893 0.31930 0.31965 0.32000 0.32073 Eigenvalues --- 0.32125 0.32172 0.32213 0.32373 0.32424 Eigenvalues --- 0.32591 0.32988 0.33128 0.33164 0.33174 Eigenvalues --- 0.33213 0.33268 0.33279 0.33358 0.33375 Eigenvalues --- 0.33751 0.34279 0.38112 0.39259 0.42551 Eigenvalues --- 0.43340 0.50185 0.50452 0.50731 0.51013 Eigenvalues --- 0.55677 0.56226 0.56548 0.56614 0.56759 Eigenvalues --- 0.56938 0.57051 0.58459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.65619778D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.58447 -1.17954 0.69243 -0.09736 Iteration 1 RMS(Cart)= 0.04921081 RMS(Int)= 0.00044392 Iteration 2 RMS(Cart)= 0.00180105 RMS(Int)= 0.00004498 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99911 -0.00185 -0.00853 -0.00089 -0.00942 2.98969 R2 2.87999 -0.00018 0.00472 -0.00503 -0.00031 2.87968 R3 2.06833 0.00026 0.00167 -0.00053 0.00114 2.06947 R4 2.06468 -0.00003 -0.00086 0.00055 -0.00031 2.06437 R5 2.51926 -0.00120 0.01577 -0.01814 -0.00237 2.51689 R6 2.98884 -0.00051 -0.00330 -0.00197 -0.00528 2.98356 R7 2.98268 -0.00143 -0.00982 0.00073 -0.00909 2.97359 R8 2.63134 0.00154 0.00171 0.00237 0.00408 2.63542 R9 2.63941 0.00146 0.00213 0.00187 0.00401 2.64342 R10 2.62982 0.00106 0.00130 0.00149 0.00278 2.63260 R11 2.05133 -0.00032 -0.00097 -0.00051 -0.00148 2.04985 R12 2.62960 0.00108 0.00141 0.00157 0.00298 2.63258 R13 2.05371 -0.00016 -0.00009 -0.00072 -0.00080 2.05290 R14 2.63138 0.00074 0.00056 0.00143 0.00199 2.63338 R15 2.05174 -0.00012 -0.00009 -0.00059 -0.00068 2.05106 R16 2.62975 0.00142 0.00225 0.00164 0.00389 2.63363 R17 2.05329 -0.00019 -0.00025 -0.00072 -0.00097 2.05231 R18 2.05005 -0.00054 -0.00096 -0.00142 -0.00238 2.04767 R19 2.64239 0.00017 0.00029 0.00066 0.00094 2.64333 R20 2.63528 0.00238 0.00323 0.00346 0.00669 2.64196 R21 2.04813 0.00006 0.00028 -0.00021 0.00008 2.04821 R22 2.62148 0.00191 0.00268 0.00227 0.00495 2.62643 R23 2.63749 0.00004 0.00026 0.00003 0.00030 2.63779 R24 2.05321 -0.00011 -0.00003 -0.00058 -0.00061 2.05260 R25 2.62136 0.00215 0.00290 0.00267 0.00558 2.62694 R26 2.05159 -0.00017 -0.00019 -0.00067 -0.00086 2.05073 R27 2.63942 -0.00011 -0.00037 0.00033 -0.00004 2.63938 R28 2.05287 -0.00014 -0.00016 -0.00056 -0.00072 2.05215 R29 2.04935 -0.00032 -0.00002 -0.00182 -0.00184 2.04751 R30 2.87803 -0.00007 0.00087 -0.00120 -0.00033 2.87770 R31 2.06624 -0.00011 0.00132 -0.00165 -0.00033 2.06591 R32 2.06968 -0.00018 0.00017 -0.00112 -0.00096 2.06872 R33 2.88250 0.00004 0.00100 -0.00062 0.00038 2.88288 R34 2.74324 -0.00091 -0.00217 -0.00110 -0.00323 2.74001 R35 2.71772 0.00061 0.00145 0.00056 0.00206 2.71978 R36 2.06451 -0.00019 -0.00012 -0.00078 -0.00090 2.06361 R37 2.06269 -0.00023 0.00053 -0.00158 -0.00106 2.06163 R38 2.06318 -0.00020 0.00006 -0.00104 -0.00097 2.06221 R39 2.68111 0.00028 0.00020 0.00067 0.00084 2.68196 R40 2.87656 -0.00013 0.00069 -0.00127 -0.00064 2.87592 R41 2.07117 -0.00017 0.00010 -0.00087 -0.00078 2.07039 R42 2.06539 -0.00021 -0.00021 -0.00085 -0.00106 2.06432 R43 2.67520 0.00030 0.00036 0.00088 0.00124 2.67644 R44 2.06391 -0.00027 -0.00005 -0.00131 -0.00136 2.06255 R45 2.07872 -0.00016 -0.00001 -0.00075 -0.00076 2.07796 A1 1.93361 0.00079 0.00784 -0.00090 0.00692 1.94054 A2 1.96552 -0.00028 -0.00258 -0.00030 -0.00282 1.96270 A3 1.83153 0.00012 0.00052 0.00645 0.00687 1.83840 A4 1.94021 -0.00045 -0.00481 -0.00152 -0.00634 1.93387 A5 1.90896 -0.00031 0.00351 -0.00544 -0.00198 1.90698 A6 1.87941 0.00013 -0.00425 0.00201 -0.00225 1.87716 A7 1.94165 0.00013 -0.00035 -0.00487 -0.00524 1.93641 A8 1.83997 0.00029 0.00441 0.00187 0.00613 1.84609 A9 1.92308 -0.00078 -0.00792 0.00834 0.00014 1.92323 A10 1.95929 -0.00062 0.00260 -0.01132 -0.00870 1.95058 A11 1.94928 -0.00027 -0.00664 -0.00318 -0.00978 1.93949 A12 1.84534 0.00131 0.00900 0.01035 0.01929 1.86464 A13 2.03652 -0.00027 0.00267 -0.00353 -0.00086 2.03566 A14 2.18682 0.00094 -0.00044 0.00440 0.00395 2.19078 A15 2.05969 -0.00067 -0.00227 -0.00093 -0.00322 2.05647 A16 2.11532 0.00027 0.00054 0.00095 0.00150 2.11682 A17 2.02052 -0.00034 -0.00039 -0.00175 -0.00210 2.01842 A18 2.14735 0.00007 -0.00023 0.00080 0.00060 2.14795 A19 2.09961 0.00017 0.00121 -0.00031 0.00090 2.10051 A20 2.09332 -0.00013 -0.00090 -0.00008 -0.00097 2.09235 A21 2.09025 -0.00004 -0.00032 0.00038 0.00007 2.09032 A22 2.07899 -0.00016 -0.00088 -0.00042 -0.00130 2.07770 A23 2.10436 0.00009 0.00033 0.00025 0.00059 2.10495 A24 2.09983 0.00008 0.00053 0.00017 0.00070 2.10054 A25 2.09789 0.00012 -0.00044 0.00086 0.00041 2.09830 A26 2.09267 0.00001 0.00008 0.00037 0.00045 2.09312 A27 2.09260 -0.00013 0.00037 -0.00122 -0.00085 2.09174 A28 2.11484 0.00027 0.00188 -0.00014 0.00173 2.11657 A29 2.09332 0.00024 -0.00034 0.00240 0.00206 2.09538 A30 2.07488 -0.00050 -0.00151 -0.00220 -0.00372 2.07116 A31 2.02876 0.00079 0.00849 -0.00328 0.00533 2.03409 A32 2.20347 -0.00069 -0.00920 0.00484 -0.00425 2.19922 A33 2.05060 -0.00011 0.00039 -0.00158 -0.00113 2.04947 A34 2.03371 -0.00091 -0.00343 -0.00372 -0.00714 2.02657 A35 2.12059 -0.00002 -0.00127 0.00149 0.00019 2.12077 A36 2.12840 0.00093 0.00473 0.00239 0.00713 2.13552 A37 2.10040 0.00011 0.00107 -0.00036 0.00069 2.10109 A38 2.09277 -0.00010 -0.00098 0.00020 -0.00077 2.09200 A39 2.08993 -0.00001 -0.00008 0.00020 0.00012 2.09005 A40 2.07601 0.00001 -0.00012 -0.00018 -0.00030 2.07571 A41 2.10405 0.00004 0.00030 0.00020 0.00051 2.10456 A42 2.10304 -0.00005 -0.00023 0.00002 -0.00021 2.10284 A43 2.09972 -0.00006 -0.00055 0.00032 -0.00023 2.09949 A44 2.09603 -0.00005 0.00000 -0.00073 -0.00072 2.09531 A45 2.08741 0.00012 0.00052 0.00042 0.00096 2.08837 A46 2.11870 0.00007 0.00045 0.00041 0.00079 2.11950 A47 2.09881 -0.00001 -0.00154 0.00145 -0.00011 2.09869 A48 2.06563 -0.00007 0.00109 -0.00185 -0.00079 2.06485 A49 2.03271 -0.00005 0.00147 -0.00354 -0.00207 2.03064 A50 1.87441 -0.00016 -0.00037 -0.00406 -0.00444 1.86997 A51 1.92089 0.00004 -0.00055 0.00208 0.00152 1.92241 A52 1.90138 0.00003 -0.00368 0.00291 -0.00078 1.90061 A53 1.87126 -0.00005 -0.00141 0.00104 -0.00037 1.87088 A54 1.85564 0.00022 0.00493 0.00215 0.00706 1.86270 A55 1.96007 -0.00014 -0.00218 0.00080 -0.00135 1.95872 A56 1.95629 0.00026 0.00371 0.00006 0.00372 1.96001 A57 1.91945 -0.00018 -0.00201 -0.00115 -0.00320 1.91625 A58 1.86817 -0.00001 0.00057 0.00095 0.00150 1.86967 A59 1.91444 0.00016 0.00014 0.00040 0.00049 1.91493 A60 1.84100 -0.00008 -0.00003 -0.00112 -0.00105 1.83995 A61 1.92457 -0.00004 0.00041 -0.00051 -0.00010 1.92446 A62 1.91900 -0.00012 -0.00134 0.00002 -0.00132 1.91768 A63 1.92040 -0.00000 0.00033 -0.00014 0.00019 1.92059 A64 1.90441 0.00007 0.00029 0.00018 0.00047 1.90488 A65 1.89730 0.00002 -0.00017 0.00022 0.00005 1.89735 A66 1.89775 0.00007 0.00049 0.00025 0.00075 1.89849 A67 1.89225 0.00036 0.00059 0.00037 0.00117 1.89342 A68 1.79483 -0.00014 -0.00040 -0.00179 -0.00214 1.79270 A69 1.93657 0.00003 -0.00021 0.00037 0.00014 1.93672 A70 1.89494 0.00005 -0.00183 0.00207 0.00023 1.89517 A71 1.94205 0.00001 0.00031 -0.00039 -0.00009 1.94196 A72 1.98053 0.00009 0.00225 -0.00038 0.00184 1.98237 A73 1.91191 -0.00004 -0.00023 0.00014 -0.00008 1.91182 A74 1.79609 -0.00003 -0.00114 0.00007 -0.00100 1.79509 A75 1.98477 0.00002 0.00174 -0.00093 0.00078 1.98555 A76 1.94287 -0.00007 0.00080 -0.00166 -0.00086 1.94201 A77 1.89284 0.00002 -0.00098 0.00080 -0.00021 1.89263 A78 1.94015 0.00006 -0.00110 0.00231 0.00118 1.94132 A79 1.90478 -0.00000 0.00048 -0.00036 0.00013 1.90491 A80 1.89828 -0.00014 -0.00167 0.00035 -0.00105 1.89723 D1 0.94658 -0.00011 -0.02437 -0.01209 -0.03644 0.91014 D2 3.07464 -0.00060 -0.01870 -0.02741 -0.04612 3.02852 D3 -1.22508 0.00070 -0.00970 -0.01056 -0.02031 -1.24539 D4 3.13185 -0.00029 -0.02662 -0.01502 -0.04160 3.09025 D5 -1.02327 -0.00079 -0.02095 -0.03034 -0.05128 -1.07455 D6 0.96019 0.00052 -0.01196 -0.01349 -0.02547 0.93472 D7 -1.11188 -0.00021 -0.03275 -0.00889 -0.04161 -1.15349 D8 1.01619 -0.00070 -0.02708 -0.02421 -0.05129 0.96490 D9 2.99965 0.00060 -0.01809 -0.00736 -0.02548 2.97417 D10 -3.05885 0.00003 0.05661 0.00118 0.05774 -3.00111 D11 -0.92242 -0.00010 0.05255 -0.00065 0.05184 -0.87058 D12 1.09053 0.00010 0.05786 0.00073 0.05854 1.14907 D13 1.02486 0.00012 0.05758 0.00339 0.06100 1.08587 D14 -3.12190 0.00000 0.05352 0.00156 0.05510 -3.06679 D15 -1.10894 0.00019 0.05883 0.00294 0.06180 -1.04714 D16 -1.04821 0.00044 0.06355 0.00529 0.06887 -0.97934 D17 1.08821 0.00032 0.05949 0.00347 0.06297 1.15119 D18 3.10117 0.00051 0.06480 0.00484 0.06967 -3.11235 D19 -2.05914 -0.00011 0.01164 -0.02120 -0.00947 -2.06861 D20 1.06306 -0.00021 0.00873 -0.02507 -0.01626 1.04680 D21 0.05748 -0.00011 0.01543 -0.03240 -0.01690 0.04059 D22 -3.10350 -0.00021 0.01252 -0.03627 -0.02369 -3.12719 D23 2.18697 0.00005 0.01487 -0.03616 -0.02144 2.16553 D24 -0.97401 -0.00004 0.01196 -0.04003 -0.02823 -1.00225 D25 2.57227 -0.00046 -0.00293 -0.00505 -0.00801 2.56425 D26 -0.53985 -0.00045 -0.00142 -0.00437 -0.00585 -0.54570 D27 0.40501 0.00013 0.00803 -0.00258 0.00552 0.41052 D28 -2.70711 0.00014 0.00954 -0.00190 0.00768 -2.69943 D29 -1.73089 0.00019 0.00305 0.00643 0.00949 -1.72140 D30 1.44018 0.00021 0.00456 0.00711 0.01165 1.45183 D31 3.11715 0.00002 0.00044 -0.00131 -0.00087 3.11628 D32 -0.02233 -0.00005 -0.00315 -0.00145 -0.00460 -0.02693 D33 -0.00652 0.00009 0.00311 0.00220 0.00530 -0.00122 D34 3.13719 0.00002 -0.00048 0.00206 0.00157 3.13876 D35 -3.11422 0.00001 -0.00113 0.00276 0.00163 -3.11259 D36 0.04566 -0.00009 -0.00273 -0.00098 -0.00373 0.04193 D37 0.00775 -0.00008 -0.00404 -0.00118 -0.00521 0.00254 D38 -3.11556 -0.00018 -0.00564 -0.00492 -0.01057 -3.12613 D39 0.00085 -0.00003 0.00003 -0.00185 -0.00183 -0.00098 D40 -3.14054 -0.00006 -0.00291 -0.00027 -0.00318 3.13946 D41 3.14017 0.00004 0.00388 -0.00170 0.00218 -3.14083 D42 -0.00122 0.00001 0.00094 -0.00012 0.00083 -0.00039 D43 0.00375 -0.00003 -0.00228 0.00041 -0.00187 0.00188 D44 -3.14086 -0.00002 -0.00233 0.00092 -0.00142 3.14091 D45 -3.13804 -0.00000 0.00064 -0.00117 -0.00052 -3.13857 D46 0.00053 0.00000 0.00059 -0.00066 -0.00007 0.00046 D47 -0.00254 0.00004 0.00136 0.00060 0.00196 -0.00057 D48 3.13168 0.00007 0.00255 0.00149 0.00404 3.13572 D49 -3.14111 0.00003 0.00141 0.00010 0.00151 -3.13961 D50 -0.00690 0.00007 0.00261 0.00098 0.00358 -0.00332 D51 -0.00331 0.00002 0.00185 -0.00021 0.00164 -0.00167 D52 3.12019 0.00013 0.00345 0.00354 0.00698 3.12717 D53 -3.13753 -0.00002 0.00066 -0.00110 -0.00044 -3.13797 D54 -0.01403 0.00009 0.00226 0.00265 0.00490 -0.00913 D55 -0.02986 0.00009 -0.00286 0.00789 0.00494 -0.02492 D56 -3.13861 -0.00005 -0.00395 0.00251 -0.00153 -3.14014 D57 3.08493 0.00006 -0.00448 0.00739 0.00291 3.08784 D58 -0.02382 -0.00008 -0.00558 0.00200 -0.00356 -0.02738 D59 3.11485 0.00018 0.00510 0.00136 0.00634 3.12119 D60 -0.01671 0.00035 0.01465 0.00065 0.01519 -0.00152 D61 0.00306 0.00018 0.00634 0.00207 0.00842 0.01148 D62 -3.12849 0.00035 0.01588 0.00137 0.01726 -3.11123 D63 0.02772 -0.00009 -0.00026 -0.00454 -0.00480 0.02292 D64 -3.12799 -0.00001 0.00038 -0.00093 -0.00054 -3.12852 D65 -3.07924 -0.00020 -0.00124 -0.01011 -0.01140 -3.09064 D66 0.04824 -0.00012 -0.00061 -0.00649 -0.00714 0.04110 D67 -0.01002 0.00017 0.00544 0.00295 0.00840 -0.00162 D68 3.11741 0.00017 0.00251 0.00631 0.00883 3.12624 D69 -3.13752 0.00009 0.00481 -0.00066 0.00415 -3.13337 D70 -0.01009 0.00009 0.00188 0.00271 0.00457 -0.00552 D71 -0.01039 -0.00007 -0.00471 0.00109 -0.00361 -0.01400 D72 3.12291 -0.00006 -0.00499 0.00235 -0.00266 3.12026 D73 -3.13783 -0.00008 -0.00178 -0.00228 -0.00404 3.14131 D74 -0.00453 -0.00006 -0.00206 -0.00101 -0.00309 -0.00761 D75 0.01394 -0.00010 -0.00126 -0.00365 -0.00493 0.00901 D76 -3.13750 -0.00027 -0.01061 -0.00294 -0.01361 3.13207 D77 -3.11940 -0.00011 -0.00097 -0.00491 -0.00588 -3.12528 D78 0.01233 -0.00029 -0.01032 -0.00419 -0.01455 -0.00222 D79 -3.08378 -0.00007 0.01070 -0.00517 0.00553 -3.07825 D80 -0.97984 0.00001 0.01254 -0.00332 0.00918 -0.97066 D81 1.06222 -0.00005 0.01350 -0.00542 0.00811 1.07033 D82 1.07715 0.00016 0.01305 0.00040 0.01346 1.09060 D83 -3.10210 0.00024 0.01489 0.00225 0.01711 -3.08499 D84 -1.06004 0.00018 0.01585 0.00015 0.01604 -1.04400 D85 -0.92419 -0.00008 0.00987 -0.00410 0.00578 -0.91841 D86 1.17975 -0.00001 0.01171 -0.00225 0.00943 1.18918 D87 -3.06138 -0.00007 0.01267 -0.00434 0.00836 -3.05302 D88 -3.07348 0.00014 -0.00144 0.00231 0.00086 -3.07262 D89 -0.97281 0.00013 -0.00168 0.00221 0.00053 -0.97228 D90 1.11697 0.00014 -0.00170 0.00245 0.00074 1.11771 D91 1.05559 -0.00009 -0.00510 0.00106 -0.00399 1.05160 D92 -3.12692 -0.00010 -0.00534 0.00097 -0.00433 -3.13125 D93 -1.03714 -0.00009 -0.00536 0.00120 -0.00411 -1.04125 D94 -0.93347 -0.00007 -0.00544 0.00168 -0.00380 -0.93727 D95 1.16720 -0.00008 -0.00567 0.00158 -0.00413 1.16307 D96 -3.02620 -0.00007 -0.00569 0.00181 -0.00392 -3.03012 D97 1.89926 -0.00015 0.00530 -0.01054 -0.00526 1.89399 D98 -2.22749 -0.00017 0.00531 -0.00883 -0.00353 -2.23102 D99 -0.18933 -0.00003 0.00572 -0.00847 -0.00278 -0.19211 D100 -2.32393 -0.00016 -0.01081 0.00763 -0.00320 -2.32713 D101 1.79532 0.00003 -0.00678 0.00713 0.00033 1.79564 D102 -0.21117 0.00001 -0.00749 0.00642 -0.00110 -0.21227 D103 0.47988 0.00010 -0.00190 0.00728 0.00541 0.48529 D104 -1.59809 0.00016 -0.00193 0.00858 0.00665 -1.59144 D105 2.58306 0.00016 -0.00036 0.00686 0.00652 2.58957 D106 -0.59303 0.00003 -0.00250 -0.00289 -0.00539 -0.59842 D107 -2.63661 0.00001 -0.00145 -0.00344 -0.00491 -2.64151 D108 1.48643 0.00005 -0.00406 -0.00094 -0.00499 1.48144 D109 1.48112 -0.00001 -0.00282 -0.00367 -0.00648 1.47464 D110 -0.56246 -0.00003 -0.00178 -0.00421 -0.00599 -0.56845 D111 -2.72260 0.00001 -0.00439 -0.00171 -0.00608 -2.72868 D112 -2.63632 0.00001 -0.00115 -0.00409 -0.00525 -2.64157 D113 1.60329 -0.00001 -0.00011 -0.00464 -0.00476 1.59853 D114 -0.55686 0.00003 -0.00272 -0.00213 -0.00485 -0.56171 D115 0.49548 0.00003 0.00609 -0.00179 0.00433 0.49981 D116 2.60322 0.00005 0.00705 -0.00246 0.00461 2.60783 D117 -1.58587 0.00010 0.00633 -0.00099 0.00535 -1.58053 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.191910 0.001800 NO RMS Displacement 0.049207 0.001200 NO Predicted change in Energy=-2.061422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456438 0.464147 0.168079 2 6 0 0.376566 0.410598 1.747228 3 8 0 1.591774 0.478915 2.288063 4 6 0 -0.523415 1.635862 2.173233 5 6 0 0.076863 2.601710 2.980524 6 6 0 -0.618799 3.737671 3.388463 7 6 0 -1.940208 3.933639 2.993230 8 6 0 -2.554286 2.976864 2.187381 9 6 0 -1.851354 1.842652 1.785216 10 1 0 -2.357636 1.108273 1.169983 11 1 0 -3.585664 3.112462 1.875370 12 1 0 -2.486282 4.816830 3.309166 13 1 0 -0.129497 4.474663 4.019004 14 1 0 1.105595 2.404587 3.262486 15 6 0 -0.377385 -0.891050 2.209124 16 6 0 0.045084 -1.464203 3.413130 17 1 0 0.873098 -0.972779 3.910782 18 6 0 -0.547778 -2.615924 3.916846 19 6 0 -1.571954 -3.249398 3.211015 20 6 0 -1.988461 -2.708482 2.000082 21 6 0 -1.399726 -1.540313 1.510649 22 1 0 -1.742802 -1.151746 0.559190 23 1 0 -2.770042 -3.197432 1.426195 24 1 0 -2.027410 -4.156745 3.594338 25 1 0 -0.206641 -3.031400 4.860673 26 6 0 1.430934 -0.576709 -0.369630 27 6 0 1.743569 -0.504442 -1.858255 28 6 0 2.656221 -1.639555 -2.312013 29 1 0 2.915853 -1.517893 -3.365717 30 1 0 3.570176 -1.641326 -1.716279 31 1 0 2.151822 -2.598795 -2.184265 32 8 0 0.547318 -0.565857 -2.675305 33 6 0 0.321582 0.716595 -3.239729 34 6 0 1.724901 1.300447 -3.316573 35 8 0 2.353466 0.762043 -2.167240 36 1 0 1.752652 2.389332 -3.247086 37 1 0 2.238537 0.984589 -4.236111 38 1 0 -0.325352 1.320709 -2.594074 39 1 0 -0.152686 0.588964 -4.215487 40 1 0 2.361727 -0.467811 0.193327 41 1 0 1.055890 -1.584881 -0.166302 42 1 0 -0.525850 0.357901 -0.304258 43 1 0 0.829467 1.463256 -0.068567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582074 0.000000 3 O 2.404899 1.331878 0.000000 4 C 2.520648 1.578834 2.413657 0.000000 5 C 3.552900 2.532156 2.698281 1.394602 0.000000 6 C 4.716245 3.841070 4.088644 2.429709 1.393114 7 C 5.075703 4.396792 4.990719 2.821255 2.417182 8 C 4.410871 3.920376 4.841457 2.433706 2.773583 9 C 3.137086 2.648745 3.737348 1.398836 2.392269 10 H 3.055768 2.880247 4.152594 2.156206 3.381596 11 H 5.125134 4.797474 5.823380 3.412688 3.859577 12 H 6.121427 5.481827 6.040753 3.906629 3.403597 13 H 5.590812 4.683342 4.682407 3.408935 2.151506 14 H 3.709726 2.608349 2.212258 2.105015 1.084735 15 C 2.587988 1.573556 2.400130 2.531382 3.605659 16 C 3.797118 2.529820 2.726487 3.386877 4.088986 17 H 4.030656 2.615577 2.292842 3.431375 3.778405 18 C 4.954648 3.836860 4.099835 4.595483 5.337657 19 C 5.211933 4.397155 4.976076 5.103154 6.083353 20 C 4.404468 3.922493 4.802137 4.587991 5.781433 21 C 3.043960 2.649007 3.691981 3.360807 4.636507 22 H 2.756943 2.888611 4.094808 3.444240 4.823118 23 H 5.039860 4.798134 5.769210 5.382019 6.644611 24 H 6.265892 5.481929 6.024466 6.151084 7.105030 25 H 5.888885 4.677716 4.709026 5.394999 5.945357 26 C 1.523862 2.562724 2.864183 3.896293 4.812420 27 C 2.588610 3.963017 4.264034 5.096372 5.986641 28 C 3.926254 5.086983 5.175101 6.399678 7.256195 29 H 4.739718 6.025717 6.140493 7.242562 8.081198 30 H 4.204663 5.138620 4.944113 6.528840 7.229561 31 H 4.217756 5.259716 5.457808 6.639051 7.617463 32 O 3.025558 4.532265 5.178558 5.431607 6.499478 33 C 3.419806 4.996639 5.676828 5.555109 6.504237 34 C 3.801474 5.315254 5.666091 5.941835 6.637978 35 O 3.023438 4.399399 4.528804 5.280124 5.921720 36 H 4.129148 5.545464 5.857769 5.926893 6.452635 37 H 4.779502 6.292595 6.575627 7.009439 7.705047 38 H 2.995727 4.490868 5.312180 4.781816 5.734011 39 H 4.427444 5.988814 6.734346 6.484533 7.475721 40 H 2.121158 2.669658 2.424260 4.082831 4.734029 41 H 2.160942 2.846930 3.251205 4.282617 5.328090 42 H 1.095116 2.241813 3.349493 2.787678 4.023398 43 H 1.092415 2.147165 2.665285 2.624071 3.340576 6 7 8 9 10 6 C 0.000000 7 C 1.393103 0.000000 8 C 2.401571 1.393522 0.000000 9 C 2.771406 2.416489 1.393659 0.000000 10 H 3.854730 3.388387 2.136680 1.083580 0.000000 11 H 3.388603 2.152085 1.086038 2.151366 2.454057 12 H 2.158325 1.085375 2.156039 3.401660 4.283229 13 H 1.086349 2.150255 3.387898 3.857730 4.941063 14 H 2.183235 3.418686 3.857212 3.352857 4.248879 15 C 4.782696 5.131751 4.438483 3.134551 2.999750 16 C 5.244125 5.766663 5.289826 4.145102 4.174016 17 H 4.968593 5.729706 5.506065 4.457277 4.720212 18 C 6.375924 6.759342 6.188409 5.110974 4.968953 19 C 7.054015 7.195766 6.385854 5.295275 4.875695 20 C 6.734721 6.716133 5.716502 4.558266 3.923388 21 C 5.656249 5.696869 4.711248 3.424004 2.837015 22 H 5.759737 5.641334 4.511643 3.237490 2.420490 23 H 7.521569 7.348224 6.224780 5.135692 4.332992 24 H 8.021744 8.113153 7.290096 6.268707 5.805770 25 H 6.939568 7.416493 6.982633 5.993321 5.948518 26 C 6.077709 6.558709 5.920148 4.611950 4.422988 27 C 7.148731 7.536822 6.852607 5.630915 5.347051 28 C 8.493277 8.962882 8.288863 7.016501 6.694297 29 H 9.259248 9.681773 8.997897 7.781493 7.434985 30 H 8.517013 9.144618 8.606699 7.334273 7.143511 31 H 8.881579 9.285680 8.505687 7.176952 6.732647 32 O 7.526584 7.652813 6.768791 5.608101 5.101736 33 C 7.344669 7.369861 6.544689 5.589252 5.174667 34 C 7.509362 7.757599 7.170449 6.253947 6.069038 35 O 6.968111 7.424629 6.924896 5.871128 5.783720 36 H 7.174421 7.413747 6.959047 6.213838 6.168150 37 H 8.595230 8.855630 8.258424 7.329384 7.096898 38 H 6.458991 6.375980 5.529313 4.666828 4.282922 39 H 8.243280 8.145408 7.243373 6.361261 5.842496 40 H 6.064529 6.761573 6.325284 5.061858 5.070530 41 H 6.615927 7.029460 6.275564 4.899844 4.548724 42 H 5.006763 5.065544 4.145091 2.885714 2.468174 43 H 4.384233 4.811288 4.339366 3.281350 3.437680 11 12 13 14 15 11 H 0.000000 12 H 2.483804 0.000000 13 H 4.289038 2.485032 0.000000 14 H 4.942984 4.326971 2.526457 0.000000 15 C 5.141260 6.183643 5.668156 3.764310 0.000000 16 C 6.040935 6.772739 5.972244 4.014339 1.398790 17 H 6.380647 6.720636 5.539994 3.446875 2.113297 18 C 6.797852 7.705382 7.103649 5.326102 2.433216 19 C 6.805309 8.118477 7.899028 6.256155 2.827116 20 C 6.037383 7.654531 7.689562 6.108218 2.437688 21 C 5.153607 6.695412 6.639674 4.990772 1.398067 22 H 4.828243 6.613549 6.799231 5.297989 2.157454 23 H 6.378225 8.237384 8.517992 7.055151 3.414262 24 H 7.630490 8.989825 8.847804 7.278526 3.912309 25 H 7.620818 8.318573 7.553499 5.816023 3.411886 26 C 6.619385 7.613697 6.871056 4.710227 3.165249 27 C 7.444641 8.538724 7.927297 5.923804 4.603421 28 C 8.892524 9.986386 9.231775 7.059360 5.495790 29 H 9.548765 10.670794 9.985939 7.911761 6.505167 30 H 9.311525 10.180548 9.164408 6.872530 5.617379 31 H 9.056370 10.328663 9.680845 7.469640 5.349313 32 O 7.163813 8.601741 8.407062 6.662776 4.981815 33 C 6.868114 8.220952 8.186315 6.763342 5.723904 34 C 7.644723 8.602293 8.205189 6.699753 6.305204 35 O 7.559130 8.357959 7.630090 5.808361 5.416902 36 H 7.433713 8.175925 7.790196 6.541670 6.713285 37 H 8.706283 9.692327 9.270120 7.715498 7.204313 38 H 5.815147 7.193102 7.329296 6.125495 5.288222 39 H 7.433163 8.940968 9.105274 7.797425 6.596708 40 H 7.142764 7.819148 6.728302 4.387286 3.427142 41 H 6.912125 8.099862 7.459222 5.260695 2.859777 42 H 4.658417 6.064831 5.982927 4.424048 2.810517 43 H 5.098251 5.800839 5.166858 3.472501 3.491007 16 17 18 19 20 16 C 0.000000 17 H 1.083864 0.000000 18 C 1.389848 2.172291 0.000000 19 C 2.417144 3.413348 1.395860 0.000000 20 C 2.771325 3.853824 2.399609 1.390118 0.000000 21 C 2.390127 3.353873 2.769935 2.416998 1.396701 22 H 3.382180 4.255365 3.853019 3.385485 2.135403 23 H 3.857062 4.939101 3.388208 2.150279 1.085950 24 H 3.402624 4.318648 2.160429 1.085199 2.154214 25 H 2.148221 2.511185 1.086188 2.152435 3.385579 26 C 4.125228 4.334741 5.142721 5.383458 4.674640 27 C 5.620809 5.853106 6.562044 6.650186 5.802810 28 C 6.294923 6.507480 7.072312 7.139531 6.427274 29 H 7.361859 7.577429 8.138681 8.148124 7.366247 30 H 6.226435 6.275747 7.045530 7.301070 6.771160 31 H 6.087403 6.436510 6.671708 6.587780 5.887506 32 O 6.174813 6.606683 6.989884 6.807458 5.734132 33 C 7.006631 7.368037 7.942169 7.805555 6.672561 34 C 7.466859 7.624158 8.533779 8.612767 7.624132 35 O 6.436251 6.491799 7.539495 7.773430 6.947190 36 H 7.881878 7.956914 9.036952 9.195399 8.216837 37 H 8.325786 8.489263 9.337985 9.375830 8.390256 38 H 6.631701 7.000680 7.611743 7.492593 6.332976 39 H 7.902557 8.338316 8.749985 8.479403 7.271624 40 H 4.089837 4.036147 5.190781 5.684849 5.216235 41 H 3.721374 4.126826 4.506318 4.591563 3.901765 42 H 4.179115 4.636197 5.163510 5.144325 4.105109 43 H 4.616004 4.665982 5.866859 6.223471 5.442741 21 22 23 24 25 21 C 0.000000 22 H 1.083494 0.000000 23 H 2.151963 2.447806 0.000000 24 H 3.403156 4.280555 2.484478 0.000000 25 H 3.856094 4.939195 4.288850 2.487007 0.000000 26 C 3.532225 3.356483 5.267008 6.363164 6.005267 27 C 4.722588 4.291600 6.197781 7.569041 7.438604 28 C 5.574343 5.275716 6.770932 7.947178 7.847334 29 H 6.511810 6.102625 7.623167 8.935422 8.928279 30 H 5.926482 5.800447 7.245342 8.115600 7.710574 31 H 5.233188 4.978815 6.133395 7.299688 7.441818 32 O 4.718343 4.006230 5.895114 7.670211 7.964819 33 C 5.533771 4.710007 6.829978 8.716174 8.941085 34 C 6.413679 5.749762 7.932798 9.571911 9.453207 35 O 5.737086 5.279718 7.405441 8.751134 8.386652 36 H 6.929332 6.264597 8.573579 10.195346 9.947810 37 H 7.255159 6.588620 8.639264 10.293084 10.240047 38 H 5.117467 4.250326 6.523241 8.437769 8.632972 39 H 6.235187 5.325043 7.281203 9.328972 9.771726 40 H 4.127242 4.177174 5.941872 6.666306 5.912075 41 H 2.973920 2.923461 4.446811 5.501240 5.381160 42 H 2.767808 2.122628 4.546565 6.151078 6.185933 43 H 4.060129 3.721409 6.075590 7.291299 6.750768 26 27 28 29 30 26 C 0.000000 27 C 1.522815 0.000000 28 C 2.530578 1.525553 0.000000 29 H 3.473809 2.161891 1.092017 0.000000 30 H 2.742851 2.156190 1.090970 1.778769 0.000000 31 H 2.810945 2.158533 1.091275 1.774238 1.774116 32 O 2.469217 1.449951 2.394218 2.644428 3.348736 33 C 3.337778 2.328401 3.444218 3.426230 4.293490 34 C 3.506366 2.320488 3.243471 3.060036 3.823612 35 O 2.423783 1.439247 2.424931 2.636424 2.731287 36 H 4.144955 3.209808 4.233524 4.078421 4.678992 37 H 4.247299 2.848931 3.280662 2.734732 3.875338 38 H 3.410701 2.855353 4.210998 4.377043 4.971852 39 H 4.319405 3.216809 4.059491 3.817970 5.007987 40 H 1.093232 2.143000 2.781446 3.751869 2.546386 41 H 1.094720 2.122017 2.677336 3.701379 2.954192 42 H 2.169509 2.882500 4.259870 4.973576 4.771597 43 H 2.147989 2.812544 4.242348 4.910341 4.457002 31 32 33 34 35 31 H 0.000000 32 O 2.635980 0.000000 33 C 3.931360 1.419230 0.000000 34 C 4.082703 2.298046 1.521872 0.000000 35 O 3.366924 2.298612 2.298011 1.416312 0.000000 36 H 5.115695 3.242361 2.201378 1.091453 2.043310 37 H 4.130161 2.774927 2.176997 1.099608 2.083978 38 H 4.654766 2.080212 1.095605 2.173926 2.769542 39 H 4.427011 2.048359 1.092393 2.199906 3.241307 40 H 3.199702 3.395695 4.165439 3.981417 2.661745 41 H 2.510232 2.755386 3.909214 4.323991 3.345969 42 H 4.409808 2.761682 3.076329 3.876638 3.453187 43 H 4.767081 3.315417 3.297229 3.373108 2.686764 36 37 38 39 40 36 H 0.000000 37 H 1.785374 0.000000 38 H 2.426207 3.063135 0.000000 39 H 2.794537 2.423818 1.787245 0.000000 40 H 4.513389 4.663107 4.264833 5.184273 0.000000 41 H 5.076522 4.956226 4.030429 4.752069 1.755673 42 H 4.240109 4.847066 2.492079 3.935779 3.044255 43 H 3.436986 4.425272 2.780668 4.350397 2.478997 41 42 43 41 H 0.000000 42 H 2.509050 0.000000 43 H 3.058097 1.764722 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.665437 0.328414 -0.107411 2 6 0 0.762802 0.031782 -0.719864 3 8 0 0.711906 -0.006129 -2.050230 4 6 0 1.700834 1.191734 -0.202830 5 6 0 2.276972 2.009811 -1.174288 6 6 0 3.096581 3.080759 -0.824891 7 6 0 3.358403 3.358978 0.514803 8 6 0 2.790860 2.549882 1.497229 9 6 0 1.973373 1.479637 1.138653 10 1 0 1.556185 0.858714 1.922587 11 1 0 2.989810 2.750438 2.545883 12 1 0 3.996856 4.191906 0.791655 13 1 0 3.535216 3.702187 -1.600508 14 1 0 2.044475 1.753197 -2.202269 15 6 0 1.335804 -1.312292 -0.135729 16 6 0 2.140290 -2.072767 -0.990769 17 1 0 2.278543 -1.679235 -1.991159 18 6 0 2.698574 -3.278088 -0.581871 19 6 0 2.444171 -3.776148 0.697050 20 6 0 1.626661 -3.046544 1.552494 21 6 0 1.085031 -1.827122 1.139675 22 1 0 0.444926 -1.289571 1.829069 23 1 0 1.400549 -3.426617 2.544313 24 1 0 2.866865 -4.723829 1.014677 25 1 0 3.329240 -3.840998 -1.263924 26 6 0 -1.711327 -0.633368 -0.658088 27 6 0 -3.160160 -0.336406 -0.295234 28 6 0 -4.116571 -1.403229 -0.819139 29 1 0 -5.149857 -1.124062 -0.602606 30 1 0 -3.994319 -1.513577 -1.897607 31 1 0 -3.905528 -2.361627 -0.341839 32 8 0 -3.361620 -0.249133 1.137999 33 6 0 -3.593256 1.109172 1.477950 34 6 0 -4.207431 1.673038 0.204789 35 8 0 -3.538305 0.951738 -0.814003 36 1 0 -4.015069 2.737274 0.057590 37 1 0 -5.292001 1.494752 0.172228 38 1 0 -2.654435 1.617042 1.724994 39 1 0 -4.264509 1.142950 2.339113 40 1 0 -1.611061 -0.629615 -1.746705 41 1 0 -1.497123 -1.654111 -0.325504 42 1 0 -0.662173 0.314119 0.987607 43 1 0 -0.909473 1.345412 -0.422897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3374801 0.2074526 0.1548498 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1786.5725957030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.13D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.70D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999949 0.001645 -0.001341 -0.009911 Ang= 1.16 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. SCF Done: E(RB3LYP) = -962.629637599 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0042 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 -0.000433828 0.000299137 -0.000118385 2 6 -0.000067642 0.000019640 -0.000413253 3 8 0.002583019 0.000256513 0.001177663 4 6 -0.000918706 -0.000231815 -0.000358922 5 6 -0.000540403 0.000411924 0.000457018 6 6 -0.000180434 -0.000494335 -0.000298171 7 6 0.000165180 -0.000415750 -0.000275243 8 6 0.000383768 0.000097196 0.000188020 9 6 0.000540414 0.000200987 0.000471820 10 1 -0.000209099 -0.000517869 -0.000320918 11 1 -0.000101247 -0.000032699 -0.000062709 12 1 -0.000041294 0.000050300 0.000028916 13 1 0.000069878 0.000044312 0.000030288 14 1 0.000146004 -0.000026374 -0.000177507 15 6 -0.000415530 -0.000139106 0.000209795 16 6 -0.000410900 -0.000027941 -0.000271342 17 1 0.000086353 -0.000028561 -0.000067497 18 6 -0.000634674 0.000065678 -0.000449558 19 6 0.000714041 0.000374669 0.000151638 20 6 0.000423549 0.000532470 -0.000203536 21 6 -0.000546617 -0.000442674 0.000577710 22 1 -0.000141129 0.000264721 -0.000171086 23 1 -0.000107475 -0.000045834 0.000024734 24 1 -0.000096427 -0.000044535 0.000030122 25 1 0.000124228 -0.000050735 0.000010945 26 6 -0.000083503 -0.000153491 0.000199121 27 6 -0.000780259 0.000052432 -0.000141129 28 6 -0.000016845 0.000138999 0.000007001 29 1 0.000005580 0.000027070 -0.000113737 30 1 0.000064649 0.000004452 0.000070795 31 1 -0.000084585 -0.000118344 0.000028763 32 8 0.000397424 -0.000355623 -0.000089683 33 6 0.000015809 0.000192598 0.000144228 34 6 -0.000069600 -0.000153071 0.000153735 35 8 0.000331189 0.000220112 -0.000238978 36 1 0.000028856 0.000167551 0.000039966 37 1 0.000054013 -0.000052390 -0.000062883 38 1 -0.000009441 0.000015639 0.000070974 39 1 -0.000061154 -0.000089816 -0.000069157 40 1 -0.000008386 0.000062662 0.000221926 41 1 -0.000127424 -0.000184627 0.000034721 42 1 -0.000108376 0.000060496 -0.000241786 43 1 0.000061023 0.000046031 -0.000184418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583019 RMS 0.000364196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848005 RMS 0.000308485 Search for a local minimum. Step number 8 out of a maximum of 252 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 6 7 8 DE= -1.36D-04 DEPred=-2.06D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 3.7562D+00 7.0676D-01 Trust test= 6.60D-01 RLast= 2.36D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00240 0.00255 0.00313 0.00380 Eigenvalues --- 0.00687 0.00977 0.01416 0.01902 0.01949 Eigenvalues --- 0.02634 0.02824 0.02831 0.02843 0.02846 Eigenvalues --- 0.02847 0.02850 0.02853 0.02857 0.02860 Eigenvalues --- 0.02862 0.02864 0.02870 0.02874 0.02884 Eigenvalues --- 0.02890 0.03148 0.03567 0.04587 0.04783 Eigenvalues --- 0.04879 0.04955 0.05104 0.05600 0.05643 Eigenvalues --- 0.05709 0.06121 0.06407 0.07840 0.07943 Eigenvalues --- 0.08063 0.08918 0.09115 0.10242 0.10409 Eigenvalues --- 0.11001 0.11137 0.12015 0.12098 0.12572 Eigenvalues --- 0.14658 0.15366 0.15931 0.15973 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16014 0.16051 0.18157 Eigenvalues --- 0.19017 0.19436 0.21410 0.21995 0.22001 Eigenvalues --- 0.22007 0.22052 0.22166 0.22427 0.23357 Eigenvalues --- 0.23683 0.25383 0.25890 0.26572 0.28343 Eigenvalues --- 0.28418 0.28658 0.29524 0.30380 0.31860 Eigenvalues --- 0.31894 0.31932 0.31966 0.31999 0.32076 Eigenvalues --- 0.32155 0.32182 0.32215 0.32412 0.32461 Eigenvalues --- 0.32726 0.33111 0.33157 0.33168 0.33180 Eigenvalues --- 0.33263 0.33272 0.33279 0.33373 0.33702 Eigenvalues --- 0.34149 0.34577 0.38170 0.39170 0.42468 Eigenvalues --- 0.43333 0.50197 0.50470 0.50760 0.51003 Eigenvalues --- 0.54908 0.56151 0.56548 0.56583 0.56715 Eigenvalues --- 0.56819 0.56980 0.59328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.66195212D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72379 0.83587 -0.87346 0.50202 -0.18821 Iteration 1 RMS(Cart)= 0.04448639 RMS(Int)= 0.00062803 Iteration 2 RMS(Cart)= 0.00107860 RMS(Int)= 0.00002477 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98969 0.00025 -0.00364 0.00249 -0.00115 2.98854 R2 2.87968 -0.00016 0.00269 -0.00389 -0.00120 2.87848 R3 2.06947 0.00020 0.00061 -0.00031 0.00030 2.06977 R4 2.06437 0.00010 -0.00011 0.00055 0.00044 2.06481 R5 2.51689 0.00285 0.00872 -0.00752 0.00120 2.51809 R6 2.98356 -0.00041 0.00472 -0.00329 0.00143 2.98500 R7 2.97359 0.00006 0.00164 0.00106 0.00270 2.97629 R8 2.63542 -0.00019 -0.00087 0.00079 -0.00008 2.63534 R9 2.64342 -0.00061 -0.00055 -0.00001 -0.00056 2.64286 R10 2.63260 -0.00051 -0.00046 -0.00004 -0.00051 2.63210 R11 2.04985 0.00010 0.00006 0.00009 0.00015 2.05000 R12 2.63258 -0.00019 -0.00094 0.00053 -0.00041 2.63217 R13 2.05290 0.00008 0.00046 -0.00033 0.00012 2.05303 R14 2.63338 -0.00041 -0.00081 0.00032 -0.00048 2.63289 R15 2.05106 0.00007 0.00042 -0.00030 0.00012 2.05118 R16 2.63363 -0.00036 -0.00047 0.00009 -0.00037 2.63326 R17 2.05231 0.00011 0.00043 -0.00026 0.00017 2.05248 R18 2.04767 0.00063 0.00006 0.00058 0.00064 2.04831 R19 2.64333 -0.00060 -0.00188 0.00020 -0.00169 2.64164 R20 2.64196 0.00000 -0.00118 0.00153 0.00035 2.64232 R21 2.04821 0.00002 0.00056 -0.00026 0.00029 2.04850 R22 2.62643 -0.00031 0.00038 0.00008 0.00046 2.62689 R23 2.63779 -0.00068 -0.00089 -0.00058 -0.00147 2.63632 R24 2.05260 0.00007 0.00046 -0.00030 0.00017 2.05277 R25 2.62694 -0.00010 -0.00013 0.00065 0.00052 2.62746 R26 2.05073 0.00009 0.00047 -0.00030 0.00017 2.05090 R27 2.63938 -0.00071 -0.00102 -0.00033 -0.00135 2.63803 R28 2.05215 0.00009 0.00032 -0.00020 0.00012 2.05227 R29 2.04751 0.00029 0.00134 -0.00087 0.00048 2.04798 R30 2.87770 0.00017 0.00113 -0.00072 0.00041 2.87811 R31 2.06591 0.00011 0.00070 -0.00082 -0.00013 2.06578 R32 2.06872 0.00022 0.00086 -0.00043 0.00044 2.06916 R33 2.88288 -0.00006 0.00024 -0.00057 -0.00033 2.88255 R34 2.74001 -0.00031 -0.00111 -0.00032 -0.00145 2.73856 R35 2.71978 0.00029 0.00096 0.00022 0.00116 2.72094 R36 2.06361 0.00011 0.00040 -0.00026 0.00014 2.06375 R37 2.06163 0.00009 0.00098 -0.00088 0.00010 2.06173 R38 2.06221 0.00015 0.00059 -0.00038 0.00021 2.06242 R39 2.68196 0.00010 -0.00053 0.00053 0.00001 2.68196 R40 2.87592 0.00003 0.00078 -0.00074 0.00005 2.87598 R41 2.07039 0.00006 0.00045 -0.00043 0.00002 2.07042 R42 2.06432 0.00010 0.00041 -0.00031 0.00010 2.06442 R43 2.67644 -0.00015 -0.00037 0.00030 -0.00006 2.67638 R44 2.06255 0.00017 0.00085 -0.00052 0.00033 2.06288 R45 2.07796 0.00009 0.00042 -0.00029 0.00013 2.07808 A1 1.94054 -0.00059 0.00072 -0.00315 -0.00246 1.93807 A2 1.96270 0.00032 0.00081 0.00060 0.00144 1.96414 A3 1.83840 0.00023 -0.00470 0.00620 0.00141 1.83981 A4 1.93387 -0.00000 -0.00207 -0.00073 -0.00280 1.93107 A5 1.90698 0.00021 0.00507 -0.00331 0.00170 1.90868 A6 1.87716 -0.00014 0.00040 0.00071 0.00112 1.87827 A7 1.93641 0.00002 -0.00034 0.00163 0.00130 1.93771 A8 1.84609 -0.00003 0.00407 -0.00376 0.00024 1.84634 A9 1.92323 -0.00006 -0.01110 0.00654 -0.00469 1.91854 A10 1.95058 0.00069 0.00463 -0.00226 0.00238 1.95297 A11 1.93949 0.00054 0.00569 0.00113 0.00677 1.94626 A12 1.86464 -0.00123 -0.00323 -0.00356 -0.00677 1.85787 A13 2.03566 0.00099 -0.00092 0.00065 -0.00027 2.03539 A14 2.19078 -0.00120 0.00191 -0.00146 0.00046 2.19123 A15 2.05647 0.00022 -0.00098 0.00083 -0.00016 2.05631 A16 2.11682 -0.00023 0.00037 -0.00039 -0.00002 2.11680 A17 2.01842 -0.00000 -0.00020 -0.00077 -0.00096 2.01746 A18 2.14795 0.00023 -0.00020 0.00117 0.00098 2.14893 A19 2.10051 0.00004 0.00036 -0.00026 0.00010 2.10061 A20 2.09235 -0.00006 -0.00023 -0.00004 -0.00027 2.09208 A21 2.09032 0.00001 -0.00014 0.00030 0.00017 2.09049 A22 2.07770 0.00007 -0.00036 0.00030 -0.00006 2.07763 A23 2.10495 -0.00003 0.00028 -0.00016 0.00012 2.10507 A24 2.10054 -0.00004 0.00007 -0.00014 -0.00006 2.10048 A25 2.09830 -0.00010 -0.00022 0.00022 -0.00001 2.09830 A26 2.09312 0.00011 -0.00024 0.00060 0.00036 2.09348 A27 2.09174 -0.00001 0.00047 -0.00082 -0.00035 2.09139 A28 2.11657 -0.00001 0.00085 -0.00070 0.00015 2.11672 A29 2.09538 -0.00012 0.00027 0.00058 0.00085 2.09623 A30 2.07116 0.00013 -0.00113 0.00014 -0.00099 2.07017 A31 2.03409 0.00030 0.00254 -0.00269 -0.00010 2.03399 A32 2.19922 -0.00035 -0.00468 0.00418 -0.00046 2.19876 A33 2.04947 0.00006 0.00214 -0.00144 0.00072 2.05018 A34 2.02657 -0.00001 -0.00323 -0.00028 -0.00350 2.02307 A35 2.12077 -0.00005 -0.00184 0.00139 -0.00048 2.12030 A36 2.13552 0.00006 0.00505 -0.00110 0.00396 2.13949 A37 2.10109 0.00004 0.00029 -0.00031 -0.00003 2.10106 A38 2.09200 -0.00007 0.00007 -0.00004 0.00004 2.09204 A39 2.09005 0.00003 -0.00038 0.00035 -0.00002 2.09003 A40 2.07571 0.00007 0.00058 -0.00015 0.00042 2.07613 A41 2.10456 0.00000 -0.00015 0.00020 0.00004 2.10460 A42 2.10284 -0.00007 -0.00048 0.00002 -0.00046 2.10238 A43 2.09949 -0.00006 -0.00070 0.00035 -0.00035 2.09913 A44 2.09531 -0.00003 0.00045 -0.00064 -0.00018 2.09513 A45 2.08837 0.00009 0.00023 0.00030 0.00053 2.08890 A46 2.11950 -0.00005 -0.00052 0.00030 -0.00027 2.11923 A47 2.09869 -0.00007 -0.00043 0.00069 0.00023 2.09892 A48 2.06485 0.00012 0.00097 -0.00092 0.00002 2.06487 A49 2.03064 -0.00015 0.00265 -0.00306 -0.00040 2.03024 A50 1.86997 -0.00010 0.00498 -0.00426 0.00073 1.87070 A51 1.92241 0.00004 -0.00388 0.00233 -0.00155 1.92086 A52 1.90061 0.00019 -0.00466 0.00435 -0.00032 1.90029 A53 1.87088 0.00004 0.00081 0.00031 0.00113 1.87201 A54 1.86270 -0.00001 -0.00023 0.00070 0.00048 1.86318 A55 1.95872 0.00004 -0.00083 0.00090 0.00005 1.95877 A56 1.96001 0.00004 0.00185 -0.00052 0.00135 1.96136 A57 1.91625 -0.00001 -0.00058 0.00003 -0.00055 1.91570 A58 1.86967 -0.00010 -0.00049 -0.00004 -0.00051 1.86916 A59 1.91493 -0.00007 -0.00050 -0.00010 -0.00059 1.91434 A60 1.83995 0.00009 0.00063 -0.00036 0.00024 1.84019 A61 1.92446 -0.00002 -0.00020 -0.00030 -0.00050 1.92396 A62 1.91768 -0.00002 0.00014 -0.00001 0.00014 1.91781 A63 1.92059 -0.00003 0.00024 -0.00036 -0.00012 1.92047 A64 1.90488 0.00003 -0.00029 0.00040 0.00011 1.90499 A65 1.89735 0.00002 0.00030 0.00009 0.00039 1.89774 A66 1.89849 0.00002 -0.00020 0.00020 -0.00000 1.89849 A67 1.89342 -0.00006 -0.00049 -0.00035 -0.00092 1.89250 A68 1.79270 0.00003 0.00059 -0.00111 -0.00054 1.79216 A69 1.93672 -0.00000 0.00023 0.00022 0.00045 1.93717 A70 1.89517 -0.00007 -0.00163 0.00103 -0.00059 1.89458 A71 1.94196 0.00002 0.00022 -0.00003 0.00019 1.94215 A72 1.98237 0.00001 0.00057 -0.00046 0.00012 1.98249 A73 1.91182 0.00002 -0.00001 0.00032 0.00031 1.91213 A74 1.79509 0.00000 0.00034 0.00001 0.00033 1.79542 A75 1.98555 0.00006 -0.00011 -0.00023 -0.00032 1.98523 A76 1.94201 -0.00003 0.00131 -0.00134 -0.00003 1.94198 A77 1.89263 -0.00004 -0.00022 0.00022 0.00001 1.89264 A78 1.94132 0.00000 -0.00177 0.00178 0.00001 1.94134 A79 1.90491 0.00001 0.00031 -0.00029 0.00002 1.90493 A80 1.89723 -0.00007 0.00066 -0.00009 0.00047 1.89770 D1 0.91014 0.00017 0.01840 0.01114 0.02959 0.93973 D2 3.02852 0.00100 0.02636 0.00699 0.03337 3.06189 D3 -1.24539 -0.00050 0.01944 0.00397 0.02334 -1.22205 D4 3.09025 -0.00005 0.01683 0.00819 0.02508 3.11532 D5 -1.07455 0.00078 0.02479 0.00404 0.02885 -1.04570 D6 0.93472 -0.00071 0.01787 0.00102 0.01883 0.95355 D7 -1.15349 0.00009 0.01490 0.01308 0.02802 -1.12547 D8 0.96490 0.00092 0.02286 0.00893 0.03180 0.99669 D9 2.97417 -0.00057 0.01594 0.00590 0.02177 2.99594 D10 -3.00111 -0.00005 -0.00609 0.00234 -0.00378 -3.00489 D11 -0.87058 0.00002 -0.00651 0.00264 -0.00390 -0.87448 D12 1.14907 -0.00002 -0.00601 0.00231 -0.00373 1.14534 D13 1.08587 -0.00003 -0.00621 0.00447 -0.00173 1.08413 D14 -3.06679 0.00005 -0.00663 0.00476 -0.00185 -3.06864 D15 -1.04714 -0.00000 -0.00612 0.00443 -0.00168 -1.04883 D16 -0.97934 0.00002 -0.00858 0.00609 -0.00247 -0.98181 D17 1.15119 0.00009 -0.00900 0.00638 -0.00259 1.14860 D18 -3.11235 0.00004 -0.00850 0.00605 -0.00242 -3.11477 D19 -2.06861 -0.00034 -0.01439 -0.00437 -0.01873 -2.08734 D20 1.04680 -0.00026 -0.01438 -0.00301 -0.01736 1.02944 D21 0.04059 0.00005 -0.00963 -0.00605 -0.01563 0.02496 D22 -3.12719 0.00014 -0.00961 -0.00469 -0.01426 -3.14145 D23 2.16553 0.00033 -0.00186 -0.00836 -0.01030 2.15523 D24 -1.00225 0.00041 -0.00185 -0.00700 -0.00893 -1.01117 D25 2.56425 0.00017 -0.06482 0.00607 -0.05881 2.50544 D26 -0.54570 0.00004 -0.06970 0.00401 -0.06575 -0.61145 D27 0.41052 -0.00019 -0.06052 -0.00141 -0.06186 0.34866 D28 -2.69943 -0.00033 -0.06540 -0.00347 -0.06881 -2.76824 D29 -1.72140 -0.00057 -0.06745 0.00299 -0.06446 -1.78586 D30 1.45183 -0.00070 -0.07233 0.00092 -0.07140 1.38043 D31 3.11628 0.00001 0.00169 -0.00021 0.00148 3.11776 D32 -0.02693 0.00011 0.00321 0.00137 0.00458 -0.02235 D33 -0.00122 -0.00005 0.00165 -0.00143 0.00021 -0.00101 D34 3.13876 0.00005 0.00317 0.00015 0.00331 -3.14111 D35 -3.11259 -0.00004 -0.00143 0.00062 -0.00081 -3.11341 D36 0.04193 -0.00003 -0.00041 -0.00103 -0.00144 0.04048 D37 0.00254 0.00005 -0.00143 0.00199 0.00057 0.00310 D38 -3.12613 0.00006 -0.00041 0.00034 -0.00006 -3.12619 D39 -0.00098 0.00001 -0.00064 -0.00012 -0.00077 -0.00175 D40 3.13946 0.00005 -0.00104 0.00149 0.00045 3.13991 D41 -3.14083 -0.00010 -0.00228 -0.00182 -0.00411 3.13825 D42 -0.00039 -0.00006 -0.00268 -0.00021 -0.00289 -0.00328 D43 0.00188 0.00002 -0.00060 0.00114 0.00054 0.00242 D44 3.14091 0.00000 0.00046 0.00038 0.00084 -3.14144 D45 -3.13857 -0.00001 -0.00020 -0.00047 -0.00067 -3.13924 D46 0.00046 -0.00003 0.00086 -0.00123 -0.00038 0.00008 D47 -0.00057 -0.00002 0.00081 -0.00058 0.00023 -0.00035 D48 3.13572 -0.00002 0.00129 -0.00081 0.00048 3.13620 D49 -3.13961 0.00000 -0.00025 0.00018 -0.00007 -3.13968 D50 -0.00332 -0.00001 0.00024 -0.00005 0.00019 -0.00313 D51 -0.00167 -0.00002 0.00022 -0.00101 -0.00079 -0.00246 D52 3.12717 -0.00003 -0.00078 0.00062 -0.00016 3.12701 D53 -3.13797 -0.00001 -0.00027 -0.00079 -0.00105 -3.13902 D54 -0.00913 -0.00002 -0.00126 0.00084 -0.00042 -0.00954 D55 -0.02492 -0.00011 -0.01129 0.00470 -0.00666 -0.03158 D56 -3.14014 -0.00002 -0.01048 0.00437 -0.00615 3.13689 D57 3.08784 0.00001 -0.00703 0.00669 -0.00034 3.08750 D58 -0.02738 0.00010 -0.00621 0.00636 0.00016 -0.02722 D59 3.12119 0.00003 0.00975 -0.00234 0.00736 3.12855 D60 -0.00152 -0.00002 0.01494 -0.00625 0.00864 0.00712 D61 0.01148 -0.00011 0.00476 -0.00440 0.00037 0.01186 D62 -3.11123 -0.00016 0.00995 -0.00831 0.00165 -3.10958 D63 0.02292 -0.00001 0.00321 -0.00365 -0.00045 0.02247 D64 -3.12852 -0.00009 0.00174 -0.00321 -0.00147 -3.12999 D65 -3.09064 0.00008 0.00426 -0.00401 0.00021 -3.09043 D66 0.04110 0.00001 0.00278 -0.00357 -0.00081 0.04029 D67 -0.00162 -0.00006 0.00140 -0.00121 0.00020 -0.00143 D68 3.12624 0.00001 -0.00284 0.00380 0.00096 3.12720 D69 -3.13337 0.00001 0.00287 -0.00165 0.00121 -3.13216 D70 -0.00552 0.00009 -0.00137 0.00336 0.00198 -0.00354 D71 -0.01400 0.00005 -0.00284 0.00316 0.00033 -0.01368 D72 3.12026 0.00010 -0.00538 0.00575 0.00037 3.12063 D73 3.14131 -0.00002 0.00140 -0.00185 -0.00044 3.14087 D74 -0.00761 0.00003 -0.00114 0.00075 -0.00040 -0.00801 D75 0.00901 0.00003 -0.00031 -0.00031 -0.00062 0.00839 D76 3.13207 0.00008 -0.00540 0.00355 -0.00187 3.13021 D77 -3.12528 -0.00001 0.00222 -0.00289 -0.00066 -3.12594 D78 -0.00222 0.00003 -0.00286 0.00097 -0.00191 -0.00413 D79 -3.07825 -0.00002 0.01010 -0.00712 0.00299 -3.07527 D80 -0.97066 -0.00009 0.01021 -0.00689 0.00333 -0.96733 D81 1.07033 0.00004 0.01176 -0.00763 0.00410 1.07443 D82 1.09060 0.00006 0.00534 -0.00279 0.00256 1.09316 D83 -3.08499 -0.00001 0.00544 -0.00256 0.00290 -3.08209 D84 -1.04400 0.00012 0.00699 -0.00330 0.00367 -1.04033 D85 -0.91841 -0.00004 0.00751 -0.00595 0.00157 -0.91685 D86 1.18918 -0.00011 0.00761 -0.00572 0.00191 1.19109 D87 -3.05302 0.00002 0.00916 -0.00646 0.00268 -3.05034 D88 -3.07262 0.00001 0.00095 0.00030 0.00124 -3.07138 D89 -0.97228 0.00002 0.00055 0.00060 0.00115 -0.97114 D90 1.11771 0.00001 0.00055 0.00061 0.00116 1.11886 D91 1.05160 -0.00000 -0.00051 0.00039 -0.00013 1.05147 D92 -3.13125 0.00001 -0.00090 0.00069 -0.00022 -3.13147 D93 -1.04125 0.00000 -0.00091 0.00070 -0.00022 -1.04147 D94 -0.93727 -0.00002 -0.00074 0.00088 0.00016 -0.93711 D95 1.16307 -0.00001 -0.00113 0.00118 0.00006 1.16313 D96 -3.03012 -0.00002 -0.00114 0.00119 0.00007 -3.03006 D97 1.89399 -0.00005 -0.00516 -0.00578 -0.01094 1.88306 D98 -2.23102 -0.00004 -0.00537 -0.00501 -0.01037 -2.24139 D99 -0.19211 -0.00012 -0.00586 -0.00531 -0.01117 -0.20327 D100 -2.32713 0.00002 0.00491 0.00437 0.00928 -2.31785 D101 1.79564 0.00001 0.00670 0.00328 0.00999 1.80563 D102 -0.21227 0.00011 0.00717 0.00356 0.01074 -0.20153 D103 0.48529 0.00009 0.00240 0.00497 0.00737 0.49266 D104 -1.59144 0.00005 0.00170 0.00553 0.00723 -1.58421 D105 2.58957 0.00008 0.00261 0.00434 0.00695 2.59653 D106 -0.59842 -0.00004 0.00197 -0.00268 -0.00071 -0.59914 D107 -2.64151 -0.00003 0.00207 -0.00284 -0.00077 -2.64228 D108 1.48144 -0.00005 0.00070 -0.00122 -0.00052 1.48091 D109 1.47464 -0.00002 0.00267 -0.00307 -0.00040 1.47424 D110 -0.56845 -0.00000 0.00278 -0.00323 -0.00045 -0.56891 D111 -2.72868 -0.00003 0.00140 -0.00161 -0.00021 -2.72889 D112 -2.64157 0.00002 0.00328 -0.00303 0.00025 -2.64131 D113 1.59853 0.00004 0.00338 -0.00319 0.00020 1.59873 D114 -0.56171 0.00001 0.00201 -0.00156 0.00045 -0.56126 D115 0.49981 -0.00008 -0.00597 -0.00038 -0.00636 0.49345 D116 2.60783 -0.00003 -0.00601 -0.00054 -0.00656 2.60128 D117 -1.58053 -0.00004 -0.00685 0.00033 -0.00652 -1.58705 Item Value Threshold Converged? Maximum Force 0.002848 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.197007 0.001800 NO RMS Displacement 0.044534 0.001200 NO Predicted change in Energy=-1.225126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470908 0.481065 0.169809 2 6 0 0.389515 0.431008 1.748387 3 8 0 1.603039 0.514119 2.292488 4 6 0 -0.529496 1.644575 2.170029 5 6 0 0.048780 2.609401 2.994350 6 6 0 -0.664500 3.734243 3.401762 7 6 0 -1.981486 3.920528 2.988268 8 6 0 -2.573519 2.964909 2.165177 9 6 0 -1.853371 1.841313 1.764362 10 1 0 -2.343954 1.107597 1.135179 11 1 0 -3.601291 3.092849 1.838089 12 1 0 -2.541143 4.795631 3.303151 13 1 0 -0.191797 4.470779 4.045473 14 1 0 1.076344 2.421060 3.286689 15 6 0 -0.360310 -0.876261 2.205978 16 6 0 0.108352 -1.489629 3.371414 17 1 0 0.968385 -1.023904 3.838898 18 6 0 -0.481093 -2.645149 3.871097 19 6 0 -1.548782 -3.240137 3.198581 20 6 0 -2.012902 -2.658138 2.024246 21 6 0 -1.426626 -1.487661 1.539439 22 1 0 -1.806344 -1.067181 0.615581 23 1 0 -2.830242 -3.117276 1.475999 24 1 0 -2.002791 -4.149718 3.578574 25 1 0 -0.102389 -3.093852 4.785015 26 6 0 1.426447 -0.579039 -0.362490 27 6 0 1.738987 -0.519887 -1.851935 28 6 0 2.627963 -1.675101 -2.301359 29 1 0 2.889643 -1.562335 -3.355623 30 1 0 3.541893 -1.693451 -1.705770 31 1 0 2.103848 -2.623319 -2.169801 32 8 0 0.542607 -0.560275 -2.668743 33 6 0 0.336438 0.728321 -3.226632 34 6 0 1.749869 1.286393 -3.309995 35 8 0 2.375588 0.732728 -2.166414 36 1 0 1.797840 2.374525 -3.237056 37 1 0 2.252007 0.964384 -4.233819 38 1 0 -0.295396 1.341718 -2.574782 39 1 0 -0.145966 0.612558 -4.199936 40 1 0 2.359658 -0.483748 0.198800 41 1 0 1.032642 -1.578941 -0.152656 42 1 0 -0.512001 0.388003 -0.304387 43 1 0 0.860948 1.473264 -0.069552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581467 0.000000 3 O 2.405946 1.332514 0.000000 4 C 2.521000 1.579592 2.416740 0.000000 5 C 3.561746 2.532572 2.701581 1.394560 0.000000 6 C 4.724176 3.841349 4.091628 2.429424 1.392847 7 C 5.078174 4.397238 4.993651 2.820949 2.416831 8 C 4.406758 3.920962 4.844194 2.433379 2.773151 9 C 3.129720 2.649481 3.739937 1.398540 2.391863 10 H 3.041041 2.881952 4.155759 2.156737 3.381879 11 H 5.117360 4.797914 5.825923 3.412272 3.859233 12 H 6.124195 5.482333 6.043759 3.906384 3.403330 13 H 5.601586 4.683405 4.685035 3.408630 2.151154 14 H 3.720896 2.607377 2.214106 2.104419 1.084814 15 C 2.584422 1.574985 2.407360 2.526764 3.597045 16 C 3.776951 2.530240 2.722715 3.416638 4.116768 17 H 3.996828 2.611915 2.271495 3.485622 3.841855 18 C 4.937515 3.837525 4.100804 4.614944 5.353480 19 C 5.205761 4.397426 4.984919 5.094828 6.067208 20 C 4.411671 3.923076 4.817697 4.553580 5.739216 21 C 3.058170 2.650154 3.708514 3.318643 4.591242 22 H 2.789562 2.889570 4.115388 3.376429 4.755763 23 H 5.054877 4.799099 5.788581 5.333886 6.587032 24 H 6.259633 5.482313 6.033855 6.142347 7.087733 25 H 5.865904 4.678431 4.705172 5.428929 5.979669 26 C 1.523226 2.559536 2.876645 3.896643 4.830372 27 C 2.587930 3.960757 4.273628 5.099717 6.011300 28 C 3.925380 5.083974 5.191010 6.401805 7.283796 29 H 4.738611 6.022871 6.153711 7.246214 8.111476 30 H 4.204434 5.136342 4.961712 6.537618 7.266877 31 H 4.216333 5.255477 5.477805 6.632009 7.633683 32 O 3.024386 4.529582 5.185812 5.424434 6.508558 33 C 3.408083 4.984177 5.666643 5.541959 6.505522 34 C 3.793854 5.307492 5.657364 5.945961 6.662493 35 O 3.024745 4.400135 4.530610 5.298653 5.964011 36 H 4.117362 5.533108 5.837372 5.931769 6.476480 37 H 4.774710 6.288096 6.573931 7.014890 7.733480 38 H 2.976697 4.470826 5.289545 4.760226 5.721950 39 H 4.415030 5.975135 6.724602 6.464410 7.468805 40 H 2.121104 2.668232 2.439619 4.094230 4.766847 41 H 2.159433 2.840329 3.268789 4.269215 5.330463 42 H 1.095277 2.242423 3.351575 2.775250 4.016310 43 H 1.092650 2.147894 2.655163 2.641667 3.367183 6 7 8 9 10 6 C 0.000000 7 C 1.392886 0.000000 8 C 2.401119 1.393266 0.000000 9 C 2.770862 2.416091 1.393462 0.000000 10 H 3.854508 3.387905 2.136166 1.083919 0.000000 11 H 3.388392 2.152146 1.086126 2.151047 2.452795 12 H 2.158253 1.085436 2.155824 3.401308 4.282590 13 H 1.086415 2.150220 3.387589 3.857252 4.940909 14 H 2.183628 3.418740 3.856820 3.352136 4.248837 15 C 4.772754 5.123415 4.433345 3.132006 3.002857 16 C 5.280820 5.812403 5.337636 4.186424 4.214278 17 H 5.049492 5.820028 5.590802 4.524984 4.777550 18 C 6.399262 6.792546 6.225846 5.142938 5.003859 19 C 7.033150 7.176809 6.373429 5.288751 4.877777 20 C 6.676696 6.648998 5.652681 4.509772 3.883400 21 C 5.596192 5.626321 4.640290 3.363743 2.782136 22 H 5.667476 5.526080 4.387203 3.127498 2.299710 23 H 7.439241 7.248313 6.126488 5.062117 4.266402 24 H 7.998695 8.091835 7.276080 6.261480 5.807403 25 H 6.989438 7.480698 7.048306 6.045340 5.999841 26 C 6.094756 6.564121 5.911717 4.597696 4.393595 27 C 7.174657 7.548958 6.846803 5.617643 5.314317 28 C 8.522142 8.974310 8.278591 6.998401 6.653808 29 H 9.292358 9.697146 8.990068 7.765001 7.395024 30 H 8.558066 9.168340 8.607138 7.324291 7.110559 31 H 8.895204 9.279955 8.479274 7.146339 6.680237 32 O 7.533327 7.645287 6.745662 5.582182 5.058048 33 C 7.346635 7.361245 6.522406 5.562736 5.133590 34 C 7.541142 7.780089 7.175417 6.248230 6.045736 35 O 7.018249 7.464376 6.945429 5.879121 5.771926 36 H 7.210122 7.445004 6.974343 6.215291 6.154348 37 H 8.630193 8.878051 8.260446 7.321292 7.068911 38 H 6.448216 6.359299 5.503800 4.637354 4.244433 39 H 8.234051 8.122934 7.207027 6.324391 5.791344 40 H 6.098848 6.784122 6.332149 5.060287 5.053034 41 H 6.613932 7.013881 6.246865 4.868487 4.503044 42 H 4.995610 5.047741 4.121777 2.862011 2.438487 43 H 4.414639 4.839297 4.360572 3.296396 3.443325 11 12 13 14 15 11 H 0.000000 12 H 2.483906 0.000000 13 H 4.289042 2.485155 0.000000 14 H 4.942672 4.327247 2.526912 0.000000 15 C 5.137425 6.174964 5.657118 3.755560 0.000000 16 C 6.091933 6.821215 6.005907 4.029600 1.397894 17 H 6.467831 6.816950 5.619630 3.490611 2.110369 18 C 6.840568 7.741548 7.123941 5.332317 2.432319 19 C 6.794883 8.097486 7.875078 6.240849 2.825886 20 C 5.969211 7.581115 7.630416 6.077454 2.437042 21 C 5.079314 6.620618 6.580883 4.959419 1.398254 22 H 4.692782 6.491188 6.711179 5.254763 2.157969 23 H 6.268276 8.126264 8.434582 7.015210 3.414027 24 H 7.618350 8.965765 8.821035 7.262326 3.911174 25 H 7.694281 8.389719 7.601221 5.835122 3.411109 26 C 6.603291 7.620090 6.895616 4.737053 3.142907 27 C 7.428776 8.552728 7.963297 5.957661 4.582653 28 C 8.869723 10.000028 9.273897 7.100164 5.466626 29 H 9.527728 10.689080 10.033442 7.954608 6.477985 30 H 9.300144 10.207879 9.220357 6.923350 5.585405 31 H 9.015895 10.323272 9.707000 7.501653 5.317116 32 O 7.129428 8.594112 8.422087 6.681347 4.967696 33 C 6.837258 8.213498 8.195641 6.770242 5.707310 34 C 7.642052 8.629092 8.247017 6.727358 6.289346 35 O 7.571612 8.402236 7.691037 5.854471 5.402943 36 H 7.444710 8.213576 7.835060 6.563686 6.697151 37 H 8.698249 9.718984 9.317385 7.749976 7.189100 38 H 5.785226 7.177952 7.323219 6.115839 5.270608 39 H 7.385720 8.918031 9.103556 7.798350 6.580141 40 H 7.142284 7.843895 6.771570 4.429431 3.403095 41 H 6.874737 8.083916 7.464761 5.275510 2.827937 42 H 4.631426 6.046398 5.974351 4.421762 2.814837 43 H 5.116026 5.829877 5.198731 3.494147 3.491386 16 17 18 19 20 16 C 0.000000 17 H 1.084019 0.000000 18 C 1.390091 2.174961 0.000000 19 C 2.416659 3.414356 1.395080 0.000000 20 C 2.771281 3.853798 2.399473 1.390393 0.000000 21 C 2.390041 3.352411 2.769556 2.416370 1.395985 22 H 3.382181 4.253325 3.852877 3.385257 2.134982 23 H 3.857093 4.939136 3.387905 2.150470 1.086014 24 H 3.402339 4.320459 2.159829 1.085291 2.154263 25 H 2.148537 2.515230 1.086277 2.151796 3.385521 26 C 4.063076 4.249634 5.082399 5.349267 4.674215 27 C 5.557225 5.764846 6.496044 6.611875 5.802893 28 C 6.209927 6.393826 6.979000 7.081234 6.419879 29 H 7.279690 7.466075 8.047349 8.091490 7.360619 30 H 6.132581 6.149356 6.942017 7.236012 6.760132 31 H 5.997693 6.320749 6.570757 6.522399 5.876978 32 O 6.126645 6.538015 6.940041 6.780933 5.740714 33 C 6.964592 7.306940 7.901039 7.783705 6.675269 34 C 7.419036 7.553467 8.485417 8.586741 7.627050 35 O 6.383320 6.413248 7.484800 7.743869 6.951147 36 H 7.839511 7.893443 8.995360 9.172880 8.217709 37 H 8.273875 8.412475 9.283762 9.346901 8.394968 38 H 6.598241 6.951878 7.581487 7.476368 6.332435 39 H 7.861883 8.279048 8.710140 8.458675 7.274842 40 H 4.018166 3.934174 5.121258 5.645553 5.213397 41 H 3.644360 4.030472 4.429310 4.544679 3.896012 42 H 4.173950 4.620805 5.160972 5.148698 4.117549 43 H 4.602759 4.639330 5.855862 6.221225 5.450824 21 22 23 24 25 21 C 0.000000 22 H 1.083745 0.000000 23 H 2.151699 2.447770 0.000000 24 H 3.402438 4.280182 2.484237 0.000000 25 H 3.855803 4.939134 4.288510 2.486338 0.000000 26 C 3.547246 3.412601 5.286028 6.327828 5.929455 27 C 4.739105 4.354026 6.220886 7.527749 7.352896 28 C 5.588073 5.342396 6.792665 7.882970 7.725567 29 H 6.526667 6.169922 7.647188 8.872065 8.807258 30 H 5.938006 5.863832 7.263266 8.043696 7.574445 31 H 5.245229 5.046734 6.154762 7.227599 7.311522 32 O 4.737797 4.069559 5.923955 7.641473 7.898959 33 C 5.543862 4.751625 6.850636 8.693565 8.887523 34 C 6.426703 5.796215 7.954587 9.543906 9.388642 35 O 5.755025 5.335516 7.429022 8.718564 8.312969 36 H 6.937475 6.299071 8.590221 10.171693 9.892808 37 H 7.271546 6.641849 8.665519 10.261132 10.166211 38 H 5.119754 4.273660 6.535816 8.422283 8.595240 39 H 6.244312 5.363541 7.302960 9.307646 9.719502 40 H 4.140181 4.227254 5.958336 6.625192 5.823031 41 H 2.986556 2.985285 4.465519 5.453881 5.288086 42 H 2.784663 2.153886 4.564099 6.155546 6.180058 43 H 4.072950 3.746694 6.089883 7.288878 6.734493 26 27 28 29 30 26 C 0.000000 27 C 1.523032 0.000000 28 C 2.530653 1.525379 0.000000 29 H 3.473709 2.161431 1.092092 0.000000 30 H 2.742522 2.156174 1.091022 1.778942 0.000000 31 H 2.811463 2.158376 1.091385 1.774636 1.774246 32 O 2.469885 1.449183 2.393015 2.642822 3.347704 33 C 3.331759 2.327006 3.447268 3.432579 4.295688 34 C 3.503173 2.321358 3.249437 3.068618 3.829406 35 O 2.423993 1.439862 2.424777 2.635485 2.731081 36 H 4.138188 3.209306 4.238408 4.087170 4.683480 37 H 4.248634 2.853002 3.292815 2.749931 3.888306 38 H 3.398277 2.850753 4.209749 4.380377 4.969126 39 H 4.314902 3.216922 4.066038 3.828570 5.013865 40 H 1.093164 2.142908 2.782463 3.752086 2.547243 41 H 1.094950 2.123221 2.677914 3.702394 2.953238 42 H 2.167055 2.878562 4.254841 4.968404 4.767639 43 H 2.148849 2.814337 4.244468 4.912100 4.460130 31 32 33 34 35 31 H 0.000000 32 O 2.634875 0.000000 33 C 3.933715 1.419234 0.000000 34 C 4.087932 2.297579 1.521901 0.000000 35 O 3.367031 2.298698 2.298307 1.416279 0.000000 36 H 5.119679 3.242166 2.201316 1.091628 2.043420 37 H 4.141707 2.774184 2.177052 1.099674 2.084010 38 H 4.652085 2.080541 1.095617 2.174099 2.769800 39 H 4.433284 2.047979 1.092445 2.200055 3.241587 40 H 3.202104 3.395634 4.158859 3.977044 2.659756 41 H 2.511390 2.758352 3.906083 4.323579 3.347019 42 H 4.403464 2.757102 3.061892 3.867407 3.453137 43 H 4.768421 3.315481 3.285910 3.365348 2.690606 36 37 38 39 40 36 H 0.000000 37 H 1.785581 0.000000 38 H 2.426300 3.063339 0.000000 39 H 2.794646 2.423883 1.787492 0.000000 40 H 4.504494 4.664417 4.251399 5.179663 0.000000 41 H 5.072370 4.960972 4.020028 4.751026 1.756115 42 H 4.228733 4.838635 2.472081 3.919146 3.042954 43 H 3.423904 4.419855 2.762356 4.337598 2.479524 41 42 43 41 H 0.000000 42 H 2.505556 0.000000 43 H 3.058159 1.765765 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664097 0.348677 -0.122551 2 6 0 0.759366 0.033870 -0.735485 3 8 0 0.709070 -0.003378 -2.066528 4 6 0 1.714604 1.178666 -0.213879 5 6 0 2.320751 1.976867 -1.183548 6 6 0 3.158862 3.032071 -0.831220 7 6 0 3.408935 3.314945 0.509518 8 6 0 2.811331 2.525913 1.490072 9 6 0 1.976151 1.470666 1.128598 10 1 0 1.535878 0.865185 1.912456 11 1 0 3.000132 2.730231 2.539967 12 1 0 4.061255 4.136328 0.788768 13 1 0 3.620361 3.638269 -1.605714 14 1 0 2.092796 1.718923 -2.212297 15 6 0 1.313562 -1.314989 -0.140484 16 6 0 2.046393 -2.127116 -1.010837 17 1 0 2.140696 -1.766531 -2.028768 18 6 0 2.587552 -3.337151 -0.592130 19 6 0 2.386706 -3.785761 0.713496 20 6 0 1.639541 -3.003136 1.586672 21 6 0 1.115056 -1.780812 1.162865 22 1 0 0.528484 -1.201624 1.866412 23 1 0 1.455753 -3.344506 2.601125 24 1 0 2.796443 -4.736218 1.039997 25 1 0 3.161801 -3.942442 -1.287730 26 6 0 -1.711656 -0.626986 -0.643053 27 6 0 -3.158465 -0.323455 -0.276663 28 6 0 -4.116542 -1.405381 -0.764825 29 1 0 -5.148672 -1.121580 -0.548423 30 1 0 -4.001781 -1.544651 -1.840819 31 1 0 -3.900344 -2.350280 -0.263283 32 8 0 -3.350630 -0.198316 1.154261 33 6 0 -3.568595 1.170403 1.459753 34 6 0 -4.195146 1.702936 0.179118 35 8 0 -3.543385 0.949840 -0.827807 36 1 0 -3.998015 2.761663 0.000548 37 1 0 -5.281189 1.530911 0.164912 38 1 0 -2.623479 1.678473 1.681108 39 1 0 -4.228895 1.231883 2.327888 40 1 0 -1.619708 -0.648905 -1.732123 41 1 0 -1.491915 -1.638964 -0.287341 42 1 0 -0.656589 0.359151 0.972650 43 1 0 -0.909324 1.358149 -0.461245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379554 0.2077714 0.1554106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.5835991139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.68D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 0.004134 -0.001402 0.005255 Ang= 0.78 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. SCF Done: E(RB3LYP) = -962.629736025 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0042 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 -0.000323832 -0.000009721 -0.000193206 2 6 -0.000696337 0.000520051 -0.000079728 3 8 0.001019646 -0.000142357 0.000558076 4 6 -0.000131139 -0.000240912 -0.000086758 5 6 -0.000342533 0.000266292 0.000173171 6 6 0.000032978 -0.000282062 -0.000135752 7 6 0.000018021 -0.000214398 -0.000157176 8 6 0.000220404 0.000090804 0.000134254 9 6 0.000133237 0.000174006 0.000135247 10 1 -0.000036955 0.000070320 -0.000048535 11 1 -0.000045516 -0.000014190 -0.000029406 12 1 -0.000006679 0.000025804 0.000022952 13 1 0.000024024 0.000031717 0.000020346 14 1 0.000081978 0.000033248 -0.000040777 15 6 0.000156420 0.000000526 0.000291077 16 6 -0.000157036 0.000010656 -0.000434295 17 1 -0.000034891 0.000128684 0.000168791 18 6 -0.000436002 -0.000162707 -0.000223942 19 6 0.000510980 0.000148516 0.000323200 20 6 0.000291463 0.000540157 -0.000355492 21 6 -0.000341598 -0.000649210 0.000156845 22 1 -0.000016471 0.000056567 -0.000037806 23 1 -0.000070300 -0.000002935 0.000042019 24 1 -0.000066410 -0.000010020 0.000019359 25 1 0.000094824 -0.000042509 -0.000014901 26 6 0.000119267 -0.000224362 -0.000086784 27 6 -0.000388439 -0.000053503 -0.000094684 28 6 0.000015637 0.000077899 -0.000022060 29 1 -0.000001643 -0.000007042 -0.000050275 30 1 0.000037922 0.000003546 0.000040778 31 1 -0.000043881 -0.000068015 0.000013003 32 8 0.000300652 -0.000293313 0.000035599 33 6 -0.000039346 0.000237723 -0.000023611 34 6 -0.000104441 -0.000008567 0.000124145 35 8 0.000251182 0.000105067 -0.000216527 36 1 0.000027428 0.000090101 0.000010562 37 1 0.000041381 -0.000051595 -0.000012964 38 1 0.000027494 -0.000019346 0.000006715 39 1 -0.000042426 -0.000067504 -0.000011139 40 1 0.000137082 0.000073229 0.000136995 41 1 -0.000039609 -0.000052305 -0.000125190 42 1 -0.000135128 -0.000043056 0.000044568 43 1 -0.000041410 -0.000025279 0.000023305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019646 RMS 0.000211593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147544 RMS 0.000123376 Search for a local minimum. Step number 9 out of a maximum of 252 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 7 8 9 DE= -9.84D-05 DEPred=-1.23D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 3.7562D+00 5.6210D-01 Trust test= 8.03D-01 RLast= 1.87D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00248 0.00255 0.00323 0.00389 Eigenvalues --- 0.00751 0.00977 0.01403 0.01925 0.01956 Eigenvalues --- 0.02647 0.02824 0.02836 0.02843 0.02847 Eigenvalues --- 0.02848 0.02850 0.02856 0.02858 0.02860 Eigenvalues --- 0.02862 0.02865 0.02870 0.02873 0.02875 Eigenvalues --- 0.02886 0.03150 0.03617 0.04595 0.04786 Eigenvalues --- 0.04885 0.04955 0.05105 0.05603 0.05643 Eigenvalues --- 0.05708 0.06132 0.06564 0.07790 0.07892 Eigenvalues --- 0.08121 0.08915 0.09114 0.10226 0.10402 Eigenvalues --- 0.11001 0.11137 0.12010 0.12082 0.12536 Eigenvalues --- 0.14713 0.15396 0.15932 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16020 0.16058 0.18137 Eigenvalues --- 0.19146 0.19432 0.21781 0.21995 0.21999 Eigenvalues --- 0.22007 0.22051 0.22161 0.22442 0.23335 Eigenvalues --- 0.23700 0.25400 0.26335 0.26515 0.28359 Eigenvalues --- 0.28418 0.28656 0.29606 0.30644 0.31859 Eigenvalues --- 0.31894 0.31931 0.31967 0.32007 0.32074 Eigenvalues --- 0.32152 0.32183 0.32217 0.32414 0.32459 Eigenvalues --- 0.32725 0.33117 0.33162 0.33171 0.33199 Eigenvalues --- 0.33267 0.33279 0.33371 0.33404 0.33706 Eigenvalues --- 0.34064 0.34840 0.38192 0.39140 0.42350 Eigenvalues --- 0.43338 0.50187 0.50466 0.50746 0.50997 Eigenvalues --- 0.54540 0.56187 0.56532 0.56560 0.56691 Eigenvalues --- 0.56800 0.56979 0.59619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.37296154D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96356 0.22879 -0.15297 -0.09178 0.16045 RFO-DIIS coefs: -0.10805 Iteration 1 RMS(Cart)= 0.01015693 RMS(Int)= 0.00003251 Iteration 2 RMS(Cart)= 0.00004639 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98854 0.00038 -0.00065 0.00126 0.00061 2.98915 R2 2.87848 0.00046 0.00025 0.00072 0.00097 2.87945 R3 2.06977 0.00011 0.00055 -0.00017 0.00037 2.07015 R4 2.06481 -0.00004 0.00020 -0.00021 -0.00001 2.06480 R5 2.51809 0.00115 -0.00199 0.00590 0.00391 2.52199 R6 2.98500 -0.00002 0.00154 -0.00203 -0.00048 2.98451 R7 2.97629 0.00000 0.00046 -0.00046 -0.00000 2.97629 R8 2.63534 0.00003 0.00064 -0.00053 0.00011 2.63545 R9 2.64286 -0.00012 0.00049 -0.00079 -0.00029 2.64257 R10 2.63210 -0.00033 0.00029 -0.00095 -0.00066 2.63143 R11 2.05000 0.00006 0.00010 0.00004 0.00015 2.05015 R12 2.63217 -0.00014 0.00018 -0.00047 -0.00029 2.63188 R13 2.05303 0.00004 0.00022 -0.00013 0.00009 2.05312 R14 2.63289 -0.00028 0.00014 -0.00073 -0.00059 2.63230 R15 2.05118 0.00003 0.00022 -0.00015 0.00007 2.05125 R16 2.63326 -0.00013 0.00040 -0.00064 -0.00024 2.63302 R17 2.05248 0.00005 0.00018 -0.00005 0.00013 2.05261 R18 2.04831 -0.00000 -0.00016 0.00025 0.00009 2.04840 R19 2.64164 -0.00034 -0.00009 -0.00092 -0.00102 2.64062 R20 2.64232 0.00016 0.00073 -0.00016 0.00057 2.64289 R21 2.04850 0.00010 0.00051 -0.00022 0.00029 2.04879 R22 2.62689 -0.00003 0.00054 -0.00038 0.00016 2.62705 R23 2.63632 -0.00050 -0.00011 -0.00118 -0.00129 2.63503 R24 2.05277 0.00004 0.00022 -0.00013 0.00009 2.05286 R25 2.62746 0.00015 0.00073 -0.00025 0.00049 2.62795 R26 2.05090 0.00004 0.00018 -0.00006 0.00012 2.05102 R27 2.63803 -0.00057 -0.00025 -0.00110 -0.00135 2.63667 R28 2.05227 0.00003 0.00019 -0.00011 0.00008 2.05235 R29 2.04798 0.00006 0.00027 -0.00013 0.00014 2.04812 R30 2.87811 0.00021 -0.00004 0.00087 0.00083 2.87894 R31 2.06578 0.00019 0.00035 0.00011 0.00045 2.06623 R32 2.06916 0.00004 0.00017 -0.00002 0.00015 2.06930 R33 2.88255 0.00000 0.00021 -0.00030 -0.00009 2.88246 R34 2.73856 -0.00022 -0.00026 -0.00088 -0.00116 2.73740 R35 2.72094 0.00022 0.00056 0.00021 0.00075 2.72170 R36 2.06375 0.00005 0.00008 0.00006 0.00014 2.06389 R37 2.06173 0.00005 0.00024 -0.00017 0.00007 2.06180 R38 2.06242 0.00008 0.00022 -0.00000 0.00022 2.06263 R39 2.68196 0.00017 0.00005 0.00033 0.00039 2.68235 R40 2.87598 0.00001 0.00017 -0.00021 -0.00001 2.87597 R41 2.07042 -0.00002 0.00016 -0.00029 -0.00013 2.07029 R42 2.06442 0.00004 0.00022 -0.00016 0.00006 2.06448 R43 2.67638 -0.00006 0.00003 -0.00003 0.00000 2.67638 R44 2.06288 0.00009 0.00032 -0.00008 0.00024 2.06312 R45 2.07808 0.00004 0.00013 -0.00002 0.00011 2.07820 A1 1.93807 0.00006 0.00061 -0.00079 -0.00019 1.93788 A2 1.96414 -0.00008 -0.00076 0.00057 -0.00018 1.96396 A3 1.83981 -0.00003 0.00028 0.00020 0.00047 1.84027 A4 1.93107 0.00006 -0.00027 0.00013 -0.00015 1.93092 A5 1.90868 -0.00004 -0.00061 0.00049 -0.00017 1.90851 A6 1.87827 0.00002 0.00084 -0.00057 0.00026 1.87854 A7 1.93771 0.00020 -0.00120 0.00265 0.00146 1.93917 A8 1.84634 0.00011 0.00059 0.00080 0.00131 1.84765 A9 1.91854 -0.00034 -0.00339 0.00080 -0.00260 1.91595 A10 1.95297 -0.00003 0.00077 -0.00023 0.00054 1.95351 A11 1.94626 -0.00004 0.00065 -0.00086 -0.00020 1.94606 A12 1.85787 0.00010 0.00271 -0.00329 -0.00059 1.85728 A13 2.03539 -0.00005 -0.00078 0.00064 -0.00014 2.03526 A14 2.19123 0.00019 0.00172 -0.00106 0.00066 2.19189 A15 2.05631 -0.00015 -0.00095 0.00042 -0.00053 2.05578 A16 2.11680 0.00007 0.00061 -0.00034 0.00028 2.11707 A17 2.01746 -0.00003 -0.00063 0.00028 -0.00034 2.01711 A18 2.14893 -0.00004 0.00001 0.00005 0.00006 2.14899 A19 2.10061 0.00002 0.00003 0.00003 0.00006 2.10067 A20 2.09208 -0.00001 0.00005 -0.00022 -0.00017 2.09192 A21 2.09049 -0.00000 -0.00008 0.00019 0.00011 2.09060 A22 2.07763 -0.00001 -0.00033 0.00022 -0.00011 2.07752 A23 2.10507 -0.00001 0.00014 -0.00016 -0.00002 2.10505 A24 2.10048 0.00002 0.00019 -0.00006 0.00013 2.10061 A25 2.09830 0.00002 0.00024 -0.00017 0.00007 2.09836 A26 2.09348 0.00001 -0.00004 0.00030 0.00026 2.09374 A27 2.09139 -0.00004 -0.00020 -0.00013 -0.00032 2.09107 A28 2.11672 0.00004 0.00040 -0.00015 0.00024 2.11696 A29 2.09623 0.00005 0.00049 0.00010 0.00059 2.09682 A30 2.07017 -0.00009 -0.00088 0.00007 -0.00081 2.06936 A31 2.03399 -0.00000 0.00040 -0.00039 0.00002 2.03401 A32 2.19876 0.00004 -0.00057 0.00061 0.00006 2.19882 A33 2.05018 -0.00004 0.00010 -0.00020 -0.00009 2.05010 A34 2.02307 0.00001 -0.00160 0.00086 -0.00073 2.02234 A35 2.12030 0.00003 -0.00012 0.00026 0.00013 2.12043 A36 2.13949 -0.00005 0.00175 -0.00111 0.00064 2.14012 A37 2.10106 -0.00000 0.00002 -0.00008 -0.00006 2.10100 A38 2.09204 -0.00003 -0.00007 -0.00012 -0.00019 2.09185 A39 2.09003 0.00004 0.00005 0.00019 0.00024 2.09027 A40 2.07613 0.00001 0.00012 -0.00004 0.00008 2.07621 A41 2.10460 0.00002 -0.00001 0.00023 0.00022 2.10482 A42 2.10238 -0.00003 -0.00011 -0.00017 -0.00028 2.10210 A43 2.09913 0.00002 -0.00013 0.00016 0.00002 2.09916 A44 2.09513 -0.00005 0.00004 -0.00042 -0.00038 2.09475 A45 2.08890 0.00002 0.00009 0.00027 0.00036 2.08926 A46 2.11923 -0.00002 0.00000 -0.00005 -0.00005 2.11918 A47 2.09892 -0.00002 0.00007 -0.00014 -0.00007 2.09885 A48 2.06487 0.00004 -0.00009 0.00021 0.00012 2.06499 A49 2.03024 0.00025 0.00003 0.00063 0.00065 2.03089 A50 1.87070 -0.00014 0.00047 -0.00166 -0.00119 1.86951 A51 1.92086 -0.00000 -0.00052 0.00073 0.00022 1.92108 A52 1.90029 -0.00002 -0.00108 0.00139 0.00030 1.90059 A53 1.87201 -0.00017 0.00047 -0.00123 -0.00076 1.87125 A54 1.86318 0.00007 0.00068 0.00016 0.00085 1.86403 A55 1.95877 -0.00001 0.00008 -0.00042 -0.00035 1.95842 A56 1.96136 0.00003 0.00009 0.00070 0.00081 1.96217 A57 1.91570 0.00005 -0.00036 0.00083 0.00048 1.91619 A58 1.86916 -0.00005 0.00019 -0.00082 -0.00062 1.86854 A59 1.91434 -0.00005 0.00008 -0.00074 -0.00064 1.91370 A60 1.84019 0.00003 -0.00007 0.00043 0.00031 1.84050 A61 1.92396 0.00001 -0.00038 0.00043 0.00005 1.92401 A62 1.91781 -0.00001 0.00017 -0.00028 -0.00011 1.91770 A63 1.92047 -0.00001 -0.00011 0.00002 -0.00009 1.92038 A64 1.90499 0.00001 0.00016 -0.00001 0.00015 1.90514 A65 1.89774 -0.00000 0.00008 -0.00007 0.00002 1.89775 A66 1.89849 0.00001 0.00009 -0.00009 -0.00001 1.89849 A67 1.89250 0.00000 0.00009 -0.00050 -0.00051 1.89199 A68 1.79216 -0.00002 -0.00025 -0.00013 -0.00042 1.79174 A69 1.93717 0.00000 0.00004 0.00006 0.00011 1.93728 A70 1.89458 -0.00004 -0.00038 -0.00014 -0.00051 1.89407 A71 1.94215 0.00001 0.00024 -0.00013 0.00011 1.94226 A72 1.98249 0.00004 0.00013 0.00029 0.00043 1.98293 A73 1.91213 -0.00000 0.00018 0.00004 0.00022 1.91235 A74 1.79542 0.00002 0.00012 0.00017 0.00025 1.79567 A75 1.98523 0.00005 -0.00010 0.00047 0.00039 1.98562 A76 1.94198 -0.00002 0.00026 -0.00069 -0.00042 1.94156 A77 1.89264 -0.00001 -0.00030 0.00038 0.00009 1.89273 A78 1.94134 -0.00004 -0.00008 -0.00033 -0.00040 1.94094 A79 1.90493 0.00001 0.00007 0.00001 0.00008 1.90501 A80 1.89770 -0.00003 0.00019 -0.00010 -0.00003 1.89767 D1 0.93973 -0.00017 -0.00374 -0.00161 -0.00532 0.93441 D2 3.06189 -0.00003 -0.00313 0.00011 -0.00300 3.05888 D3 -1.22205 -0.00001 -0.00131 -0.00292 -0.00424 -1.22629 D4 3.11532 -0.00011 -0.00419 -0.00163 -0.00579 3.10953 D5 -1.04570 0.00003 -0.00358 0.00009 -0.00348 -1.04918 D6 0.95355 0.00005 -0.00176 -0.00294 -0.00472 0.94883 D7 -1.12547 -0.00014 -0.00340 -0.00189 -0.00529 -1.13075 D8 0.99669 0.00000 -0.00279 -0.00017 -0.00297 0.99372 D9 2.99594 0.00002 -0.00097 -0.00320 -0.00421 2.99173 D10 -3.00489 -0.00001 0.00384 -0.00022 0.00362 -3.00127 D11 -0.87448 0.00002 0.00279 0.00073 0.00352 -0.87096 D12 1.14534 0.00003 0.00361 0.00037 0.00398 1.14931 D13 1.08413 0.00001 0.00457 -0.00046 0.00410 1.08824 D14 -3.06864 0.00004 0.00351 0.00048 0.00401 -3.06464 D15 -1.04883 0.00005 0.00433 0.00013 0.00446 -1.04436 D16 -0.98181 -0.00003 0.00413 -0.00015 0.00397 -0.97784 D17 1.14860 0.00000 0.00307 0.00080 0.00387 1.15247 D18 -3.11477 0.00001 0.00390 0.00044 0.00433 -3.11044 D19 -2.08734 -0.00024 -0.01064 -0.00169 -0.01234 -2.09968 D20 1.02944 -0.00025 -0.01153 -0.00123 -0.01277 1.01666 D21 0.02496 0.00005 -0.01134 0.00192 -0.00940 0.01556 D22 -3.14145 0.00004 -0.01223 0.00237 -0.00984 3.13190 D23 2.15523 0.00005 -0.00826 -0.00145 -0.00972 2.14551 D24 -1.01117 0.00003 -0.00915 -0.00099 -0.01015 -1.02133 D25 2.50544 -0.00001 -0.01061 0.00134 -0.00934 2.49611 D26 -0.61145 0.00003 -0.00921 0.00022 -0.00905 -0.62051 D27 0.34866 0.00001 -0.00722 -0.00203 -0.00922 0.33944 D28 -2.76824 0.00005 -0.00582 -0.00315 -0.00893 -2.77717 D29 -1.78586 0.00001 -0.01033 0.00092 -0.00938 -1.79523 D30 1.38043 0.00005 -0.00892 -0.00020 -0.00909 1.37134 D31 3.11776 0.00001 -0.00005 0.00037 0.00032 3.11807 D32 -0.02235 0.00003 -0.00093 0.00293 0.00200 -0.02034 D33 -0.00101 0.00001 0.00073 -0.00003 0.00070 -0.00031 D34 -3.14111 0.00004 -0.00015 0.00254 0.00239 -3.13873 D35 -3.11341 0.00000 0.00030 -0.00019 0.00010 -3.11330 D36 0.04048 -0.00002 -0.00030 -0.00099 -0.00129 0.03920 D37 0.00310 -0.00001 -0.00061 0.00027 -0.00033 0.00277 D38 -3.12619 -0.00004 -0.00120 -0.00053 -0.00172 -3.12791 D39 -0.00175 -0.00001 -0.00036 -0.00018 -0.00054 -0.00229 D40 3.13991 0.00001 -0.00065 0.00097 0.00032 3.14023 D41 3.13825 -0.00004 0.00058 -0.00294 -0.00236 3.13589 D42 -0.00328 -0.00002 0.00030 -0.00180 -0.00150 -0.00478 D43 0.00242 -0.00000 -0.00014 0.00014 -0.00000 0.00242 D44 -3.14144 0.00000 -0.00020 0.00051 0.00031 -3.14113 D45 -3.13924 -0.00002 0.00015 -0.00101 -0.00086 -3.14010 D46 0.00008 -0.00001 0.00008 -0.00063 -0.00055 -0.00046 D47 -0.00035 0.00001 0.00026 0.00011 0.00036 0.00002 D48 3.13620 0.00001 0.00035 0.00033 0.00069 3.13688 D49 -3.13968 0.00000 0.00032 -0.00027 0.00005 -3.13963 D50 -0.00313 0.00001 0.00042 -0.00005 0.00037 -0.00276 D51 -0.00246 -0.00000 0.00012 -0.00032 -0.00020 -0.00266 D52 3.12701 0.00003 0.00071 0.00047 0.00118 3.12819 D53 -3.13902 -0.00001 0.00002 -0.00054 -0.00052 -3.13954 D54 -0.00954 0.00002 0.00061 0.00025 0.00086 -0.00868 D55 -0.03158 0.00011 0.00144 0.00160 0.00304 -0.02853 D56 3.13689 0.00007 0.00025 0.00123 0.00149 3.13839 D57 3.08750 0.00008 0.00017 0.00263 0.00279 3.09028 D58 -0.02722 0.00003 -0.00102 0.00226 0.00124 -0.02598 D59 3.12855 -0.00006 0.00037 -0.00091 -0.00053 3.12802 D60 0.00712 -0.00006 0.00160 -0.00197 -0.00036 0.00676 D61 0.01186 -0.00002 0.00180 -0.00204 -0.00024 0.01162 D62 -3.10958 -0.00002 0.00303 -0.00309 -0.00007 -3.10965 D63 0.02247 -0.00002 -0.00056 -0.00060 -0.00116 0.02131 D64 -3.12999 -0.00003 0.00023 -0.00192 -0.00169 -3.13169 D65 -3.09043 -0.00007 -0.00176 -0.00103 -0.00279 -3.09322 D66 0.04029 -0.00008 -0.00097 -0.00235 -0.00333 0.03696 D67 -0.00143 -0.00001 0.00139 -0.00134 0.00005 -0.00138 D68 3.12720 0.00003 0.00138 0.00034 0.00172 3.12892 D69 -3.13216 0.00001 0.00060 -0.00002 0.00059 -3.13158 D70 -0.00354 0.00004 0.00059 0.00167 0.00226 -0.00128 D71 -0.01368 0.00002 -0.00062 0.00156 0.00093 -0.01274 D72 3.12063 0.00005 -0.00061 0.00239 0.00179 3.12242 D73 3.14087 -0.00001 -0.00061 -0.00013 -0.00074 3.14013 D74 -0.00801 0.00001 -0.00059 0.00071 0.00011 -0.00790 D75 0.00839 -0.00001 -0.00100 0.00015 -0.00084 0.00755 D76 3.13021 -0.00001 -0.00220 0.00119 -0.00101 3.12920 D77 -3.12594 -0.00003 -0.00102 -0.00068 -0.00169 -3.12763 D78 -0.00413 -0.00003 -0.00222 0.00036 -0.00186 -0.00599 D79 -3.07527 -0.00003 0.00031 -0.00436 -0.00405 -3.07932 D80 -0.96733 -0.00008 0.00067 -0.00521 -0.00453 -0.97186 D81 1.07443 0.00001 0.00040 -0.00371 -0.00333 1.07110 D82 1.09316 -0.00000 0.00052 -0.00370 -0.00317 1.08999 D83 -3.08209 -0.00005 0.00089 -0.00455 -0.00365 -3.08574 D84 -1.04033 0.00004 0.00062 -0.00305 -0.00245 -1.04278 D85 -0.91685 0.00001 0.00002 -0.00394 -0.00392 -0.92076 D86 1.19109 -0.00004 0.00038 -0.00479 -0.00439 1.18670 D87 -3.05034 0.00005 0.00011 -0.00329 -0.00320 -3.05353 D88 -3.07138 -0.00002 0.00088 -0.00178 -0.00090 -3.07228 D89 -0.97114 -0.00000 0.00094 -0.00171 -0.00076 -0.97190 D90 1.11886 -0.00001 0.00109 -0.00199 -0.00090 1.11797 D91 1.05147 -0.00001 0.00059 -0.00183 -0.00126 1.05021 D92 -3.13147 -0.00000 0.00065 -0.00175 -0.00112 -3.13260 D93 -1.04147 -0.00001 0.00079 -0.00203 -0.00126 -1.04273 D94 -0.93711 0.00000 0.00053 -0.00153 -0.00098 -0.93809 D95 1.16313 0.00002 0.00060 -0.00146 -0.00084 1.16228 D96 -3.03006 0.00001 0.00074 -0.00174 -0.00098 -3.03103 D97 1.88306 0.00003 -0.00275 -0.00148 -0.00422 1.87884 D98 -2.24139 -0.00001 -0.00247 -0.00212 -0.00458 -2.24596 D99 -0.20327 -0.00008 -0.00232 -0.00314 -0.00545 -0.20872 D100 -2.31785 0.00000 0.00218 0.00155 0.00374 -2.31411 D101 1.80563 0.00002 0.00227 0.00202 0.00430 1.80993 D102 -0.20153 0.00009 0.00205 0.00309 0.00516 -0.19637 D103 0.49266 0.00004 0.00164 0.00206 0.00368 0.49634 D104 -1.58421 0.00003 0.00148 0.00226 0.00374 -1.58048 D105 2.59653 0.00006 0.00148 0.00226 0.00373 2.60025 D106 -0.59914 0.00001 -0.00031 -0.00022 -0.00053 -0.59967 D107 -2.64228 -0.00001 0.00002 -0.00100 -0.00098 -2.64326 D108 1.48091 -0.00004 -0.00022 -0.00084 -0.00106 1.47986 D109 1.47424 0.00001 -0.00029 -0.00029 -0.00058 1.47366 D110 -0.56891 -0.00001 0.00004 -0.00107 -0.00103 -0.56994 D111 -2.72889 -0.00003 -0.00020 -0.00091 -0.00111 -2.73000 D112 -2.64131 0.00005 0.00023 -0.00011 0.00013 -2.64119 D113 1.59873 0.00003 0.00057 -0.00090 -0.00033 1.59840 D114 -0.56126 0.00000 0.00033 -0.00073 -0.00040 -0.56166 D115 0.49345 -0.00006 -0.00107 -0.00183 -0.00292 0.49053 D116 2.60128 0.00000 -0.00126 -0.00102 -0.00230 2.59898 D117 -1.58705 -0.00002 -0.00141 -0.00096 -0.00238 -1.58942 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.034446 0.001800 NO RMS Displacement 0.010157 0.001200 NO Predicted change in Energy=-1.059038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468027 0.479062 0.168341 2 6 0 0.389042 0.432915 1.747482 3 8 0 1.604666 0.515235 2.292082 4 6 0 -0.529639 1.646305 2.169395 5 6 0 0.045412 2.604801 3.003400 6 6 0 -0.667308 3.728906 3.412617 7 6 0 -1.980586 3.921741 2.990928 8 6 0 -2.569270 2.973226 2.157811 9 6 0 -1.849768 1.849900 1.755521 10 1 0 -2.338358 1.122623 1.117293 11 1 0 -3.594112 3.106305 1.823436 12 1 0 -2.539788 4.796721 3.307084 13 1 0 -0.196663 4.460335 4.063701 14 1 0 1.071059 2.412577 3.300198 15 6 0 -0.361420 -0.873826 2.205529 16 6 0 0.114335 -1.493489 3.364097 17 1 0 0.977972 -1.030288 3.827789 18 6 0 -0.473747 -2.650246 3.862757 19 6 0 -1.547960 -3.238827 3.196433 20 6 0 -2.020566 -2.649564 2.028820 21 6 0 -1.435101 -1.479235 1.544739 22 1 0 -1.820873 -1.053496 0.625721 23 1 0 -2.844736 -3.103316 1.486262 24 1 0 -2.002226 -4.148456 3.576181 25 1 0 -0.088007 -3.104754 4.770905 26 6 0 1.426966 -0.579488 -0.362407 27 6 0 1.741867 -0.521187 -1.851837 28 6 0 2.638684 -1.671917 -2.297002 29 1 0 2.901050 -1.560365 -3.351301 30 1 0 3.551871 -1.682871 -1.700026 31 1 0 2.120275 -2.623128 -2.163514 32 8 0 0.548412 -0.570989 -2.671315 33 6 0 0.332633 0.717009 -3.227469 34 6 0 1.742223 1.284689 -3.310920 35 8 0 2.372428 0.734479 -2.168132 36 1 0 1.783253 2.373204 -3.237567 37 1 0 2.246000 0.966162 -4.235129 38 1 0 -0.302965 1.325135 -2.574453 39 1 0 -0.149719 0.598511 -4.200505 40 1 0 2.358997 -0.480685 0.200699 41 1 0 1.035184 -1.580344 -0.152928 42 1 0 -0.515425 0.380722 -0.304117 43 1 0 0.854185 1.471876 -0.074712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581789 0.000000 3 O 2.409052 1.334582 0.000000 4 C 2.522303 1.579336 2.418601 0.000000 5 C 3.568603 2.532291 2.702505 1.394619 0.000000 6 C 4.730306 3.840847 4.092084 2.429358 1.392495 7 C 5.080821 4.396953 4.994667 2.820952 2.416434 8 C 4.404999 3.920862 4.845770 2.433300 2.772602 9 C 3.125782 2.649562 3.741970 1.398386 2.391399 10 H 3.031581 2.882975 4.158905 2.156995 3.381806 11 H 5.112995 4.797739 5.827569 3.412079 3.858751 12 H 6.127057 5.482080 6.044654 3.906424 3.402939 13 H 5.609472 4.682738 4.684788 3.408524 2.150778 14 H 3.729700 2.606749 2.213807 2.104311 1.084892 15 C 2.582329 1.574983 2.408833 2.525998 3.592068 16 C 3.772123 2.529810 2.721263 3.420573 4.114709 17 H 3.991208 2.610647 2.267109 3.491033 3.842285 18 C 4.932365 3.837274 4.099645 4.618545 5.350097 19 C 5.201562 4.396944 4.984966 5.094733 6.060040 20 C 4.409397 3.922631 4.819498 4.549408 5.729435 21 C 3.057989 2.650456 3.711687 3.313467 4.582463 22 H 2.792310 2.889894 4.119708 3.367365 4.745473 23 H 5.054182 4.799008 5.791410 5.327780 6.575505 24 H 6.255354 5.481903 6.033953 6.142216 7.080069 25 H 5.859737 4.678009 4.702556 5.434654 5.978369 26 C 1.523741 2.560054 2.876857 3.897753 4.834981 27 C 2.589263 3.961760 4.273763 5.101771 6.018561 28 C 3.926370 5.084197 5.187728 6.402935 7.287636 29 H 4.739909 6.023366 6.151137 7.247789 8.116988 30 H 4.204146 5.134721 4.955825 6.535638 7.266471 31 H 4.217945 5.256659 5.474259 6.635074 7.637624 32 O 3.028649 4.534202 5.189495 5.432408 6.522349 33 C 3.406828 4.983376 5.667823 5.543757 6.516900 34 C 3.791815 5.305097 5.657261 5.943565 6.670269 35 O 3.025077 4.399637 4.531119 5.297883 5.971420 36 H 4.113125 5.528043 5.836176 5.925629 6.482545 37 H 4.773782 6.286834 6.574125 7.013180 7.741061 38 H 2.972067 4.466996 5.289438 4.760107 5.733354 39 H 4.413920 5.974633 6.725956 6.466671 7.480610 40 H 2.120832 2.666070 2.436135 4.091952 4.767392 41 H 2.160100 2.842933 3.270143 4.272367 5.334556 42 H 1.095475 2.242732 3.354568 2.778519 4.025014 43 H 1.092644 2.148532 2.660845 2.642236 3.378225 6 7 8 9 10 6 C 0.000000 7 C 1.392732 0.000000 8 C 2.400635 1.392952 0.000000 9 C 2.770350 2.415754 1.393335 0.000000 10 H 3.854041 3.387266 2.135586 1.083968 0.000000 11 H 3.388113 2.152079 1.086194 2.150791 2.451642 12 H 2.158134 1.085473 2.155651 3.401063 4.281910 13 H 1.086465 2.150188 3.387208 3.856790 4.940497 14 H 2.183410 3.418444 3.856342 3.351696 4.248904 15 C 4.768204 5.122110 4.435841 3.136299 3.013030 16 C 5.280789 5.818304 5.348682 4.198031 4.231770 17 H 5.052647 5.828892 5.603559 4.537168 4.793732 18 C 6.397943 6.798651 6.238710 5.156083 5.024828 19 C 7.026492 7.176568 6.380550 5.297401 4.895897 20 C 6.665664 6.641483 5.650972 4.510991 3.893748 21 C 5.585983 5.617790 4.635365 3.361476 2.787158 22 H 5.654102 5.511143 4.372858 3.115605 2.290181 23 H 7.425045 7.236173 6.119740 5.059329 4.272133 24 H 7.991345 8.091419 7.283658 6.270433 5.826096 25 H 6.991384 7.491449 7.065888 6.061761 6.023594 26 C 6.099102 6.566379 5.911275 4.596143 4.389119 27 C 7.182053 7.553055 6.846466 5.615597 5.307173 28 C 8.526325 8.977131 8.279221 6.998024 6.651152 29 H 9.298395 9.700913 8.990448 7.764007 7.390410 30 H 8.557332 9.166505 8.604099 7.321133 7.106538 31 H 8.900123 9.285508 8.484389 7.150389 6.683843 32 O 7.548596 7.657771 6.752915 5.586488 5.055227 33 C 7.359493 7.368158 6.520184 5.556663 5.116217 34 C 7.548906 7.779887 7.165692 6.236239 6.023825 35 O 7.025052 7.464803 6.938743 5.870789 5.756404 36 H 7.215824 7.440336 6.958059 6.197065 6.125066 37 H 8.637600 8.877803 8.251352 7.310554 7.049060 38 H 6.461877 6.366337 5.499696 4.627813 4.220524 39 H 8.247842 8.130968 7.205670 6.319049 5.774410 40 H 6.098819 6.782235 6.328318 5.055967 5.047365 41 H 6.618136 7.017951 6.250328 4.871519 4.505583 42 H 5.004750 5.053992 4.123160 2.860256 2.427738 43 H 4.423866 4.841065 4.354108 3.286947 3.425666 11 12 13 14 15 11 H 0.000000 12 H 2.484012 0.000000 13 H 4.288922 2.485128 0.000000 14 H 4.942257 4.326939 2.526533 0.000000 15 C 5.141763 6.173638 5.650949 3.748432 0.000000 16 C 6.106089 6.827471 6.002848 4.022034 1.397356 17 H 6.483269 6.826404 5.619819 3.484298 2.109545 18 C 6.858089 7.748201 7.118815 5.323070 2.432014 19 C 6.806802 8.097283 7.864811 6.229638 2.825420 20 C 5.970616 7.573025 7.616957 6.066286 2.436644 21 C 5.076039 6.611642 6.569429 4.950624 1.398555 22 H 4.677910 6.475460 6.697769 5.246882 2.158258 23 H 6.263756 8.112889 8.418094 7.003491 3.413917 24 H 7.631367 8.965354 8.809598 7.250407 3.910771 25 H 7.717357 8.401626 7.598850 5.826436 3.410711 26 C 6.601076 7.622593 6.901190 4.742763 3.143128 27 C 7.425564 8.557287 7.972895 5.966609 4.583709 28 C 8.868888 10.003281 9.279130 7.104167 5.469037 29 H 9.525904 10.693425 10.041260 7.960878 6.480232 30 H 9.296024 10.206105 9.220144 6.923104 5.587644 31 H 9.020887 10.329462 9.711945 7.504088 5.320471 32 O 7.133427 8.607586 8.439775 6.695804 4.970223 33 C 6.829327 8.221632 8.213027 6.784590 5.703502 34 C 7.626032 8.629481 8.260087 6.740139 6.286152 35 O 7.560277 8.402956 7.701817 5.866193 5.402730 36 H 7.420731 8.209419 7.847592 6.576560 6.691047 37 H 8.682934 9.719152 9.329868 7.762329 7.187925 38 H 5.774569 7.186637 7.342062 6.130416 5.261851 39 H 7.378397 8.927557 9.122116 7.812918 6.576463 40 H 7.137176 7.842113 6.772582 4.431326 3.402142 41 H 6.877577 8.088205 7.469084 5.279090 2.830546 42 H 4.629644 6.053087 5.985206 4.431304 2.809970 43 H 5.105064 5.831825 5.211682 3.510267 3.489916 16 17 18 19 20 16 C 0.000000 17 H 1.084175 0.000000 18 C 1.390176 2.175541 0.000000 19 C 2.416100 3.414175 1.394399 0.000000 20 C 2.770790 3.853515 2.399161 1.390650 0.000000 21 C 2.389774 3.352133 2.769238 2.415987 1.395268 22 H 3.381912 4.252918 3.852631 3.385072 2.134478 23 H 3.856671 4.938957 3.387417 2.150506 1.086056 24 H 3.402009 4.320632 2.159400 1.085353 2.154377 25 H 2.148541 2.515789 1.086327 2.151371 3.385412 26 C 4.055272 4.238225 5.074717 5.346738 4.678531 27 C 5.549792 5.753335 6.488329 6.610110 5.809078 28 C 6.200985 6.378300 6.970436 7.082445 6.432506 29 H 7.270957 7.451076 8.038639 8.092203 7.372540 30 H 6.123550 6.132501 6.934405 7.239101 6.774277 31 H 5.987852 6.303786 6.560917 6.524114 5.892616 32 O 6.120917 6.529459 6.932692 6.778098 5.745554 33 C 6.955767 7.296998 7.890498 7.775075 6.670827 34 C 7.411082 7.543498 8.476784 8.580976 7.625598 35 O 6.377177 6.403904 7.478550 7.741781 6.954463 36 H 7.830617 7.883621 8.985749 9.164509 8.211702 37 H 8.266929 8.402639 9.276378 9.343670 8.397268 38 H 6.586741 6.941002 7.567727 7.462097 6.319692 39 H 7.852986 8.269110 8.699173 8.449552 7.270113 40 H 4.008910 3.919831 5.112934 5.643233 5.217914 41 H 3.636616 4.018948 4.421232 4.543283 3.903954 42 H 4.167140 4.614524 5.152800 5.140147 4.109827 43 H 4.600671 4.637419 5.853115 6.217830 5.447505 21 22 23 24 25 21 C 0.000000 22 H 1.083821 0.000000 23 H 2.151308 2.447567 0.000000 24 H 3.401930 4.279822 2.483929 0.000000 25 H 3.855532 4.938931 4.288174 2.486144 0.000000 26 C 3.555022 3.427760 5.294783 6.325295 5.918024 27 C 4.748443 4.372043 6.232754 7.525868 7.340570 28 C 5.602841 5.367719 6.813948 7.884514 7.709940 29 H 6.540642 6.194367 7.667906 8.873012 8.791464 30 H 5.953139 5.888259 7.286061 8.047699 7.559327 31 H 5.263110 5.077029 6.180840 7.229504 7.293466 32 O 4.747036 4.088615 5.933935 7.637750 7.887435 33 C 5.542774 4.755981 6.849075 8.684122 8.874503 34 C 6.427448 5.801715 7.956616 9.537930 9.377252 35 O 5.760488 5.346611 7.436537 8.716524 8.303234 36 H 6.933220 6.297379 8.586333 10.163122 9.881561 37 H 7.275805 6.651792 8.672402 10.257841 10.155225 38 H 5.110182 4.266502 6.523893 8.407020 8.580467 39 H 6.243161 5.367899 7.301093 9.297436 9.705884 40 H 4.147135 4.240291 5.967387 6.623193 5.810366 41 H 2.999101 3.006813 4.478858 5.452276 5.275369 42 H 2.779121 2.150762 4.557375 6.146604 6.171473 43 H 4.070935 3.744870 6.086957 7.285344 6.731514 26 27 28 29 30 26 C 0.000000 27 C 1.523471 0.000000 28 C 2.530676 1.525331 0.000000 29 H 3.473979 2.161478 1.092166 0.000000 30 H 2.742608 2.156078 1.091059 1.779124 0.000000 31 H 2.810895 2.158355 1.091499 1.774800 1.774365 32 O 2.470423 1.448572 2.391943 2.641240 3.346707 33 C 3.329723 2.326249 3.448276 3.434899 4.296045 34 C 3.502609 2.321661 3.251645 3.072270 3.830955 35 O 2.425088 1.440259 2.424509 2.635458 2.730164 36 H 4.136650 3.209276 4.240215 4.090888 4.684419 37 H 4.249450 2.854196 3.296968 2.755645 3.892226 38 H 3.393140 2.848230 4.208634 4.381246 4.967140 39 H 4.313307 3.216841 4.068582 3.832634 5.015861 40 H 1.093404 2.143687 2.781325 3.751831 2.545773 41 H 1.095028 2.123088 2.678927 3.702897 2.955967 42 H 2.167553 2.881708 4.258324 4.972469 4.769683 43 H 2.149172 2.813974 4.243400 4.911229 4.457756 31 32 33 34 35 31 H 0.000000 32 O 2.634367 0.000000 33 C 3.934994 1.419439 0.000000 34 C 4.090293 2.297350 1.521896 0.000000 35 O 3.367066 2.298798 2.298535 1.416281 0.000000 36 H 5.121572 3.242490 2.201676 1.091754 2.043584 37 H 4.146130 2.773112 2.176793 1.099734 2.083779 38 H 4.650779 2.080748 1.095551 2.174123 2.769783 39 H 4.436345 2.047813 1.092476 2.200374 3.241952 40 H 3.199462 3.396298 4.158481 3.978496 2.662362 41 H 2.511430 2.756450 3.901821 4.322178 3.347787 42 H 4.407651 2.764259 3.062397 3.867168 3.455343 43 H 4.768138 3.318003 3.283553 3.361055 2.689094 36 37 38 39 40 36 H 0.000000 37 H 1.785786 0.000000 38 H 2.427030 3.063320 0.000000 39 H 2.795204 2.424013 1.787600 0.000000 40 H 4.505312 4.667195 4.248352 5.179664 0.000000 41 H 5.070023 4.961363 4.012011 4.747028 1.756924 42 H 4.225995 4.839531 2.468092 3.919567 3.042888 43 H 3.417486 4.416103 2.758484 4.335062 2.480485 41 42 43 41 H 0.000000 42 H 2.504600 0.000000 43 H 3.058582 1.766091 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.663292 0.348350 -0.119562 2 6 0 0.759495 0.033413 -0.734823 3 8 0 0.708601 -0.006076 -2.067849 4 6 0 1.717307 1.176415 -0.214782 5 6 0 2.334380 1.964389 -1.186009 6 6 0 3.176049 3.017059 -0.835978 7 6 0 3.418703 3.308602 0.504106 8 6 0 2.809945 2.530609 1.486173 9 6 0 1.971471 1.477367 1.126975 10 1 0 1.521845 0.881568 1.913007 11 1 0 2.992121 2.741891 2.535930 12 1 0 4.073731 4.128484 0.781565 13 1 0 3.645646 3.615138 -1.611985 14 1 0 2.110161 1.701293 -2.214355 15 6 0 1.311408 -1.315575 -0.138001 16 6 0 2.032352 -2.135450 -1.010153 17 1 0 2.122209 -1.778093 -2.029788 18 6 0 2.569095 -3.347307 -0.590747 19 6 0 2.376461 -3.788663 0.717857 20 6 0 1.641749 -2.997244 1.594078 21 6 0 1.121000 -1.774467 1.169331 22 1 0 0.543404 -1.188732 1.874996 23 1 0 1.465981 -3.332625 2.611988 24 1 0 2.783949 -4.739675 1.045760 25 1 0 3.132970 -3.959509 -1.288857 26 6 0 -1.712909 -0.624353 -0.642953 27 6 0 -3.160230 -0.318099 -0.279038 28 6 0 -4.119779 -1.394908 -0.775405 29 1 0 -5.151802 -1.109781 -0.559870 30 1 0 -4.002629 -1.528536 -1.851894 31 1 0 -3.906999 -2.343149 -0.278480 32 8 0 -3.357240 -0.199862 1.151195 33 6 0 -3.566438 1.168996 1.463081 34 6 0 -4.188687 1.711098 0.184371 35 8 0 -3.540739 0.958903 -0.825688 36 1 0 -3.985663 2.769650 0.010657 37 1 0 -5.275681 1.544934 0.168636 38 1 0 -2.618256 1.669893 1.687322 39 1 0 -4.226843 1.230144 2.331200 40 1 0 -1.618294 -0.644483 -1.732070 41 1 0 -1.496802 -1.637356 -0.287692 42 1 0 -0.654823 0.354508 0.975863 43 1 0 -0.907682 1.359324 -0.454341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379667 0.2076662 0.1554370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.4929127984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.70D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000566 0.000025 0.001033 Ang= 0.13 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. SCF Done: E(RB3LYP) = -962.629746873 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0042 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 -0.000022836 0.000011511 -0.000173781 2 6 0.000131218 0.000277569 0.000308504 3 8 -0.000605139 -0.000059151 -0.000312510 4 6 0.000225875 -0.000178670 -0.000024044 5 6 -0.000084983 0.000091165 0.000088736 6 6 0.000098029 -0.000080185 -0.000004833 7 6 -0.000071179 -0.000022784 -0.000044863 8 6 0.000029734 0.000056590 0.000054321 9 6 0.000029586 -0.000006535 -0.000057040 10 1 0.000010660 0.000071884 0.000005412 11 1 -0.000001248 -0.000002436 -0.000006174 12 1 0.000001848 0.000009606 0.000008265 13 1 -0.000005744 0.000011561 0.000011473 14 1 0.000026159 0.000033035 -0.000020132 15 6 0.000139247 -0.000029204 0.000166587 16 6 -0.000003590 0.000089742 -0.000153936 17 1 -0.000035854 -0.000000275 0.000102027 18 6 -0.000130223 -0.000105868 -0.000001597 19 6 0.000124788 -0.000019910 0.000176906 20 6 0.000077176 0.000191128 -0.000161521 21 6 -0.000083708 -0.000267110 -0.000042382 22 1 -0.000017379 0.000010353 0.000042085 23 1 -0.000018961 -0.000000035 0.000013756 24 1 -0.000015525 -0.000009603 -0.000015930 25 1 0.000040191 -0.000007618 -0.000004640 26 6 0.000100563 -0.000027934 -0.000099024 27 6 -0.000128218 -0.000111597 0.000058951 28 6 0.000062219 -0.000015105 0.000037103 29 1 -0.000022905 0.000007027 0.000008145 30 1 0.000020242 -0.000012675 0.000009423 31 1 -0.000002492 -0.000018561 0.000004544 32 8 0.000083072 -0.000066308 0.000023415 33 6 -0.000051146 0.000149726 -0.000047365 34 6 -0.000053593 0.000007585 0.000053704 35 8 0.000111604 0.000035370 -0.000148325 36 1 -0.000007719 0.000018810 0.000003348 37 1 0.000027048 -0.000006368 0.000002499 38 1 0.000008777 -0.000003170 0.000006551 39 1 -0.000008505 -0.000029022 0.000017780 40 1 0.000021288 -0.000002282 0.000043208 41 1 -0.000000441 0.000007338 -0.000055669 42 1 0.000015562 0.000017180 0.000149590 43 1 -0.000013500 -0.000014773 -0.000022566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605139 RMS 0.000101569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682420 RMS 0.000064961 Search for a local minimum. Step number 10 out of a maximum of 252 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 7 8 9 10 DE= -1.08D-05 DEPred=-1.06D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 3.7562D+00 1.3385D-01 Trust test= 1.02D+00 RLast= 4.46D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00239 0.00256 0.00319 0.00402 Eigenvalues --- 0.00724 0.00978 0.01323 0.01924 0.01955 Eigenvalues --- 0.02641 0.02705 0.02829 0.02837 0.02844 Eigenvalues --- 0.02847 0.02848 0.02853 0.02859 0.02861 Eigenvalues --- 0.02862 0.02862 0.02868 0.02870 0.02876 Eigenvalues --- 0.02889 0.03157 0.03619 0.04616 0.04785 Eigenvalues --- 0.04886 0.04954 0.05105 0.05602 0.05645 Eigenvalues --- 0.05706 0.06126 0.06572 0.07797 0.07896 Eigenvalues --- 0.08121 0.08913 0.09118 0.10245 0.10391 Eigenvalues --- 0.11001 0.11138 0.11953 0.12040 0.12534 Eigenvalues --- 0.14814 0.15499 0.15918 0.15955 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16015 0.16018 0.16058 0.18280 Eigenvalues --- 0.19010 0.19417 0.21893 0.21993 0.22001 Eigenvalues --- 0.22013 0.22050 0.22154 0.22988 0.23314 Eigenvalues --- 0.23806 0.25473 0.26370 0.28009 0.28370 Eigenvalues --- 0.28421 0.28711 0.29724 0.30845 0.31851 Eigenvalues --- 0.31891 0.31918 0.31964 0.32007 0.32072 Eigenvalues --- 0.32144 0.32179 0.32219 0.32418 0.32535 Eigenvalues --- 0.32608 0.33113 0.33162 0.33170 0.33184 Eigenvalues --- 0.33267 0.33279 0.33371 0.33402 0.33616 Eigenvalues --- 0.34356 0.37886 0.39020 0.41846 0.43339 Eigenvalues --- 0.44503 0.50241 0.50457 0.50719 0.50874 Eigenvalues --- 0.53535 0.56230 0.56409 0.56574 0.56674 Eigenvalues --- 0.56798 0.56975 0.58824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.42424074D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12342 -0.09291 0.04425 -0.07067 -0.05781 RFO-DIIS coefs: 0.11963 -0.06591 Iteration 1 RMS(Cart)= 0.00451277 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98915 0.00013 0.00031 0.00055 0.00086 2.99001 R2 2.87945 0.00017 0.00035 0.00016 0.00051 2.87996 R3 2.07015 -0.00008 0.00043 -0.00056 -0.00013 2.07002 R4 2.06480 -0.00001 0.00015 -0.00015 0.00000 2.06480 R5 2.52199 -0.00068 -0.00047 -0.00068 -0.00115 2.52085 R6 2.98451 -0.00016 0.00080 -0.00134 -0.00054 2.98397 R7 2.97629 0.00013 0.00035 0.00024 0.00059 2.97687 R8 2.63545 0.00009 0.00033 -0.00009 0.00024 2.63569 R9 2.64257 0.00000 0.00014 -0.00020 -0.00006 2.64251 R10 2.63143 -0.00008 -0.00001 -0.00023 -0.00025 2.63119 R11 2.05015 0.00001 0.00018 -0.00009 0.00009 2.05023 R12 2.63188 0.00002 0.00002 0.00002 0.00003 2.63191 R13 2.05312 0.00001 0.00021 -0.00015 0.00006 2.05318 R14 2.63230 -0.00005 -0.00005 -0.00013 -0.00018 2.63212 R15 2.05125 0.00001 0.00019 -0.00015 0.00004 2.05129 R16 2.63302 0.00004 0.00010 -0.00007 0.00003 2.63305 R17 2.05261 0.00000 0.00019 -0.00014 0.00005 2.05265 R18 2.04840 -0.00006 0.00010 -0.00008 0.00002 2.04842 R19 2.64062 -0.00002 -0.00009 -0.00011 -0.00020 2.64042 R20 2.64289 0.00011 0.00038 -0.00002 0.00037 2.64325 R21 2.04879 0.00001 0.00039 -0.00030 0.00009 2.04888 R22 2.62705 0.00008 0.00010 0.00006 0.00016 2.62721 R23 2.63503 -0.00012 -0.00020 -0.00024 -0.00044 2.63459 R24 2.05286 0.00001 0.00019 -0.00014 0.00005 2.05291 R25 2.62795 0.00011 0.00032 -0.00000 0.00031 2.62826 R26 2.05102 0.00001 0.00017 -0.00012 0.00005 2.05107 R27 2.63667 -0.00015 -0.00032 -0.00019 -0.00051 2.63616 R28 2.05235 0.00001 0.00018 -0.00013 0.00005 2.05240 R29 2.04812 -0.00002 0.00027 -0.00026 0.00000 2.04813 R30 2.87894 -0.00002 0.00004 0.00003 0.00008 2.87902 R31 2.06623 0.00004 0.00039 -0.00022 0.00017 2.06641 R32 2.06930 -0.00002 0.00017 -0.00017 0.00001 2.06931 R33 2.88246 0.00005 0.00015 -0.00007 0.00008 2.88254 R34 2.73740 -0.00004 -0.00010 -0.00021 -0.00031 2.73709 R35 2.72170 0.00011 0.00036 0.00011 0.00046 2.72216 R36 2.06389 -0.00001 0.00013 -0.00013 -0.00000 2.06389 R37 2.06180 0.00002 0.00023 -0.00018 0.00005 2.06185 R38 2.06263 0.00002 0.00024 -0.00014 0.00010 2.06273 R39 2.68235 0.00011 0.00009 0.00021 0.00030 2.68265 R40 2.87597 0.00000 0.00017 -0.00019 -0.00002 2.87595 R41 2.07029 -0.00000 0.00015 -0.00019 -0.00004 2.07025 R42 2.06448 -0.00001 0.00023 -0.00023 -0.00001 2.06448 R43 2.67638 -0.00001 -0.00003 0.00003 -0.00000 2.67638 R44 2.06312 0.00002 0.00032 -0.00021 0.00011 2.06323 R45 2.07820 0.00001 0.00015 -0.00009 0.00006 2.07825 A1 1.93788 0.00000 0.00018 -0.00050 -0.00033 1.93755 A2 1.96396 -0.00010 -0.00059 -0.00022 -0.00080 1.96316 A3 1.84027 0.00003 0.00032 0.00026 0.00058 1.84086 A4 1.93092 0.00009 0.00019 0.00037 0.00056 1.93148 A5 1.90851 -0.00003 -0.00059 0.00040 -0.00022 1.90829 A6 1.87854 0.00000 0.00053 -0.00030 0.00023 1.87876 A7 1.93917 -0.00001 -0.00004 0.00005 0.00001 1.93919 A8 1.84765 0.00007 -0.00028 0.00101 0.00068 1.84833 A9 1.91595 -0.00004 -0.00237 0.00189 -0.00049 1.91545 A10 1.95351 -0.00011 0.00141 -0.00162 -0.00021 1.95329 A11 1.94606 -0.00007 0.00050 -0.00089 -0.00040 1.94566 A12 1.85728 0.00017 0.00078 -0.00030 0.00047 1.85775 A13 2.03526 -0.00006 -0.00013 0.00018 0.00005 2.03531 A14 2.19189 0.00012 0.00064 -0.00044 0.00020 2.19210 A15 2.05578 -0.00007 -0.00052 0.00026 -0.00026 2.05552 A16 2.11707 0.00005 0.00034 -0.00015 0.00019 2.11726 A17 2.01711 -0.00001 -0.00035 0.00020 -0.00015 2.01697 A18 2.14899 -0.00004 0.00001 -0.00005 -0.00004 2.14895 A19 2.10067 -0.00000 0.00000 -0.00001 -0.00001 2.10066 A20 2.09192 0.00001 0.00006 -0.00002 0.00004 2.09196 A21 2.09060 -0.00001 -0.00006 0.00004 -0.00003 2.09057 A22 2.07752 -0.00001 -0.00016 0.00008 -0.00008 2.07744 A23 2.10505 -0.00000 0.00004 -0.00006 -0.00002 2.10503 A24 2.10061 0.00002 0.00012 -0.00002 0.00010 2.10071 A25 2.09836 0.00003 0.00014 -0.00002 0.00011 2.09848 A26 2.09374 -0.00001 0.00001 0.00006 0.00007 2.09381 A27 2.09107 -0.00002 -0.00015 -0.00003 -0.00018 2.09089 A28 2.11696 0.00000 0.00021 -0.00015 0.00005 2.11702 A29 2.09682 0.00003 0.00019 0.00005 0.00024 2.09705 A30 2.06936 -0.00003 -0.00039 0.00010 -0.00028 2.06907 A31 2.03401 0.00001 0.00015 -0.00025 -0.00008 2.03393 A32 2.19882 0.00006 -0.00018 0.00050 0.00034 2.19916 A33 2.05010 -0.00006 -0.00005 -0.00024 -0.00027 2.04982 A34 2.02234 0.00006 -0.00055 0.00073 0.00018 2.02253 A35 2.12043 0.00004 0.00003 0.00021 0.00023 2.12066 A36 2.14012 -0.00009 0.00054 -0.00094 -0.00040 2.13972 A37 2.10100 -0.00000 -0.00001 -0.00002 -0.00003 2.10097 A38 2.09185 -0.00002 -0.00009 -0.00008 -0.00017 2.09169 A39 2.09027 0.00002 0.00011 0.00009 0.00020 2.09047 A40 2.07621 -0.00002 0.00006 -0.00015 -0.00009 2.07612 A41 2.10482 0.00004 0.00002 0.00022 0.00024 2.10507 A42 2.10210 -0.00001 -0.00008 -0.00007 -0.00015 2.10195 A43 2.09916 0.00004 -0.00004 0.00017 0.00013 2.09929 A44 2.09475 -0.00003 -0.00001 -0.00020 -0.00021 2.09454 A45 2.08926 -0.00001 0.00005 0.00004 0.00009 2.08935 A46 2.11918 0.00002 0.00001 0.00005 0.00006 2.11924 A47 2.09885 -0.00001 -0.00002 -0.00003 -0.00004 2.09880 A48 2.06499 -0.00001 -0.00000 -0.00001 -0.00001 2.06498 A49 2.03089 0.00012 0.00007 0.00044 0.00050 2.03139 A50 1.86951 -0.00004 -0.00002 -0.00041 -0.00042 1.86909 A51 1.92108 -0.00002 -0.00011 0.00005 -0.00006 1.92102 A52 1.90059 -0.00001 -0.00039 0.00090 0.00050 1.90109 A53 1.87125 -0.00007 0.00012 -0.00079 -0.00067 1.87058 A54 1.86403 0.00002 0.00036 -0.00022 0.00015 1.86418 A55 1.95842 -0.00005 0.00009 -0.00028 -0.00020 1.95821 A56 1.96217 -0.00002 -0.00010 0.00004 -0.00005 1.96212 A57 1.91619 0.00006 0.00001 0.00041 0.00043 1.91661 A58 1.86854 0.00006 -0.00001 0.00014 0.00014 1.86868 A59 1.91370 -0.00002 -0.00001 -0.00025 -0.00026 1.91344 A60 1.84050 -0.00003 0.00002 -0.00006 -0.00006 1.84043 A61 1.92401 -0.00003 -0.00024 0.00002 -0.00022 1.92379 A62 1.91770 0.00002 0.00013 0.00002 0.00014 1.91784 A63 1.92038 0.00001 -0.00013 0.00010 -0.00004 1.92035 A64 1.90514 0.00001 0.00017 -0.00002 0.00015 1.90528 A65 1.89775 0.00000 0.00002 -0.00003 -0.00001 1.89775 A66 1.89849 -0.00001 0.00006 -0.00009 -0.00002 1.89846 A67 1.89199 0.00002 -0.00005 -0.00010 -0.00018 1.89181 A68 1.79174 -0.00002 -0.00016 -0.00011 -0.00028 1.79146 A69 1.93728 0.00000 0.00000 0.00003 0.00004 1.93732 A70 1.89407 -0.00001 -0.00036 0.00006 -0.00030 1.89377 A71 1.94226 0.00001 0.00022 -0.00011 0.00012 1.94238 A72 1.98293 0.00002 0.00008 0.00013 0.00022 1.98314 A73 1.91235 -0.00000 0.00017 0.00000 0.00017 1.91252 A74 1.79567 0.00001 0.00009 0.00014 0.00021 1.79588 A75 1.98562 -0.00001 0.00005 0.00004 0.00010 1.98572 A76 1.94156 0.00001 0.00014 -0.00024 -0.00011 1.94146 A77 1.89273 0.00000 -0.00027 0.00030 0.00004 1.89277 A78 1.94094 -0.00002 -0.00009 -0.00018 -0.00027 1.94067 A79 1.90501 0.00000 0.00005 -0.00004 0.00002 1.90503 A80 1.89767 0.00002 0.00003 0.00022 0.00019 1.89787 D1 0.93441 -0.00005 -0.00285 0.00169 -0.00115 0.93327 D2 3.05888 -0.00014 -0.00136 0.00039 -0.00097 3.05792 D3 -1.22629 0.00008 -0.00176 0.00146 -0.00030 -1.22659 D4 3.10953 0.00000 -0.00290 0.00163 -0.00126 3.10827 D5 -1.04918 -0.00009 -0.00141 0.00033 -0.00108 -1.05026 D6 0.94883 0.00013 -0.00181 0.00140 -0.00042 0.94842 D7 -1.13075 -0.00003 -0.00237 0.00132 -0.00105 -1.13181 D8 0.99372 -0.00012 -0.00088 0.00002 -0.00087 0.99284 D9 2.99173 0.00010 -0.00128 0.00109 -0.00021 2.99153 D10 -3.00127 -0.00003 0.00310 -0.00103 0.00207 -2.99920 D11 -0.87096 -0.00001 0.00261 0.00012 0.00273 -0.86823 D12 1.14931 -0.00001 0.00299 -0.00034 0.00264 1.15196 D13 1.08824 0.00002 0.00358 -0.00066 0.00293 1.09117 D14 -3.06464 0.00005 0.00309 0.00049 0.00359 -3.06105 D15 -1.04436 0.00005 0.00347 0.00003 0.00350 -1.04086 D16 -0.97784 -0.00001 0.00322 -0.00076 0.00245 -0.97539 D17 1.15247 0.00001 0.00272 0.00039 0.00311 1.15558 D18 -3.11044 0.00001 0.00310 -0.00007 0.00303 -3.10741 D19 -2.09968 -0.00001 -0.00645 -0.00122 -0.00768 -2.10736 D20 1.01666 -0.00002 -0.00661 -0.00112 -0.00774 1.00892 D21 0.01556 -0.00004 -0.00592 -0.00144 -0.00734 0.00821 D22 3.13190 -0.00005 -0.00608 -0.00135 -0.00741 3.12449 D23 2.14551 -0.00007 -0.00393 -0.00371 -0.00765 2.13786 D24 -1.02133 -0.00008 -0.00409 -0.00362 -0.00772 -1.02904 D25 2.49611 -0.00006 -0.00226 0.00205 -0.00024 2.49586 D26 -0.62051 -0.00003 -0.00087 0.00159 0.00068 -0.61983 D27 0.33944 0.00003 -0.00092 0.00126 0.00036 0.33980 D28 -2.77717 0.00006 0.00047 0.00080 0.00128 -2.77589 D29 -1.79523 0.00009 -0.00344 0.00398 0.00056 -1.79467 D30 1.37134 0.00013 -0.00206 0.00352 0.00148 1.37282 D31 3.11807 0.00001 -0.00002 0.00051 0.00048 3.11855 D32 -0.02034 0.00002 -0.00048 0.00174 0.00126 -0.01909 D33 -0.00031 0.00002 0.00010 0.00043 0.00053 0.00022 D34 -3.13873 0.00002 -0.00036 0.00167 0.00131 -3.13742 D35 -3.11330 -0.00001 0.00011 -0.00037 -0.00026 -3.11357 D36 0.03920 -0.00002 -0.00025 -0.00055 -0.00080 0.03839 D37 0.00277 -0.00002 -0.00005 -0.00027 -0.00032 0.00245 D38 -3.12791 -0.00002 -0.00041 -0.00045 -0.00086 -3.12878 D39 -0.00229 -0.00001 -0.00008 -0.00027 -0.00035 -0.00264 D40 3.14023 -0.00001 -0.00020 0.00024 0.00003 3.14026 D41 3.13589 -0.00001 0.00042 -0.00160 -0.00119 3.13470 D42 -0.00478 -0.00001 0.00029 -0.00109 -0.00080 -0.00559 D43 0.00242 -0.00001 0.00001 -0.00006 -0.00005 0.00236 D44 -3.14113 0.00000 -0.00021 0.00037 0.00015 -3.14098 D45 -3.14010 -0.00001 0.00013 -0.00057 -0.00044 -3.14054 D46 -0.00046 -0.00000 -0.00009 -0.00015 -0.00023 -0.00069 D47 0.00002 0.00001 0.00004 0.00021 0.00026 0.00027 D48 3.13688 0.00001 -0.00003 0.00037 0.00034 3.13722 D49 -3.13963 0.00000 0.00026 -0.00021 0.00005 -3.13958 D50 -0.00276 0.00000 0.00019 -0.00005 0.00014 -0.00262 D51 -0.00266 0.00000 -0.00002 -0.00005 -0.00007 -0.00273 D52 3.12819 0.00001 0.00034 0.00013 0.00047 3.12866 D53 -3.13954 -0.00000 0.00005 -0.00020 -0.00015 -3.13969 D54 -0.00868 0.00001 0.00041 -0.00002 0.00038 -0.00830 D55 -0.02853 0.00005 0.00199 0.00042 0.00241 -0.02612 D56 3.13839 0.00004 0.00143 0.00038 0.00181 3.14020 D57 3.09028 0.00003 0.00074 0.00085 0.00159 3.09187 D58 -0.02598 0.00001 0.00018 0.00081 0.00098 -0.02500 D59 3.12802 -0.00004 -0.00109 -0.00043 -0.00151 3.12651 D60 0.00676 -0.00005 -0.00091 -0.00125 -0.00215 0.00461 D61 0.01162 -0.00001 0.00031 -0.00090 -0.00059 0.01103 D62 -3.10965 -0.00002 0.00049 -0.00171 -0.00123 -3.11087 D63 0.02131 -0.00001 -0.00056 0.00001 -0.00055 0.02077 D64 -3.13169 -0.00001 -0.00028 -0.00076 -0.00104 -3.13273 D65 -3.09322 -0.00003 -0.00114 -0.00006 -0.00120 -3.09442 D66 0.03696 -0.00003 -0.00087 -0.00083 -0.00170 0.03527 D67 -0.00138 -0.00000 0.00045 -0.00077 -0.00032 -0.00170 D68 3.12892 0.00000 0.00100 -0.00053 0.00047 3.12939 D69 -3.13158 0.00000 0.00017 0.00001 0.00018 -3.13139 D70 -0.00128 0.00001 0.00072 0.00025 0.00097 -0.00031 D71 -0.01274 0.00001 0.00003 0.00068 0.00071 -0.01203 D72 3.12242 0.00001 0.00041 0.00082 0.00123 3.12364 D73 3.14013 0.00000 -0.00052 0.00044 -0.00008 3.14005 D74 -0.00790 0.00001 -0.00014 0.00058 0.00044 -0.00746 D75 0.00755 -0.00000 -0.00042 0.00016 -0.00026 0.00729 D76 3.12920 0.00001 -0.00059 0.00096 0.00037 3.12957 D77 -3.12763 -0.00001 -0.00079 0.00002 -0.00077 -3.12840 D78 -0.00599 0.00000 -0.00096 0.00082 -0.00014 -0.00613 D79 -3.07932 -0.00000 -0.00121 0.00221 0.00100 -3.07832 D80 -0.97186 0.00002 -0.00123 0.00222 0.00100 -0.97086 D81 1.07110 0.00001 -0.00126 0.00244 0.00117 1.07227 D82 1.08999 -0.00002 -0.00093 0.00174 0.00081 1.09080 D83 -3.08574 0.00001 -0.00095 0.00175 0.00081 -3.08492 D84 -1.04278 -0.00001 -0.00098 0.00196 0.00098 -1.04180 D85 -0.92076 -0.00000 -0.00122 0.00196 0.00074 -0.92002 D86 1.18670 0.00002 -0.00124 0.00197 0.00074 1.18744 D87 -3.05353 0.00001 -0.00127 0.00218 0.00090 -3.05263 D88 -3.07228 -0.00002 0.00026 -0.00161 -0.00135 -3.07363 D89 -0.97190 -0.00002 0.00040 -0.00161 -0.00122 -0.97312 D90 1.11797 -0.00001 0.00047 -0.00165 -0.00118 1.11679 D91 1.05021 -0.00000 0.00033 -0.00158 -0.00126 1.04895 D92 -3.13260 0.00000 0.00047 -0.00158 -0.00112 -3.13372 D93 -1.04273 0.00000 0.00054 -0.00162 -0.00108 -1.04381 D94 -0.93809 0.00001 0.00032 -0.00146 -0.00113 -0.93922 D95 1.16228 0.00001 0.00046 -0.00146 -0.00099 1.16129 D96 -3.03103 0.00002 0.00053 -0.00149 -0.00096 -3.03199 D97 1.87884 0.00001 -0.00136 -0.00151 -0.00286 1.87597 D98 -2.24596 -0.00002 -0.00132 -0.00174 -0.00305 -2.24901 D99 -0.20872 -0.00003 -0.00133 -0.00199 -0.00331 -0.21204 D100 -2.31411 0.00004 0.00124 0.00186 0.00310 -2.31100 D101 1.80993 0.00007 0.00113 0.00211 0.00325 1.81317 D102 -0.19637 0.00003 0.00114 0.00210 0.00324 -0.19314 D103 0.49634 0.00002 0.00096 0.00118 0.00213 0.49848 D104 -1.58048 0.00002 0.00079 0.00135 0.00214 -1.57834 D105 2.60025 0.00003 0.00081 0.00129 0.00210 2.60235 D106 -0.59967 0.00000 -0.00027 0.00015 -0.00012 -0.59979 D107 -2.64326 -0.00000 -0.00004 -0.00031 -0.00035 -2.64361 D108 1.47986 -0.00001 -0.00026 -0.00011 -0.00037 1.47949 D109 1.47366 0.00000 -0.00026 0.00007 -0.00019 1.47347 D110 -0.56994 -0.00001 -0.00002 -0.00039 -0.00041 -0.57035 D111 -2.73000 -0.00001 -0.00025 -0.00018 -0.00043 -2.73043 D112 -2.64119 0.00002 0.00022 0.00009 0.00030 -2.64088 D113 1.59840 0.00001 0.00045 -0.00037 0.00008 1.59848 D114 -0.56166 0.00001 0.00023 -0.00017 0.00006 -0.56160 D115 0.49053 -0.00001 -0.00055 -0.00135 -0.00190 0.48863 D116 2.59898 -0.00001 -0.00056 -0.00109 -0.00166 2.59732 D117 -1.58942 -0.00002 -0.00072 -0.00105 -0.00177 -1.59120 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.022928 0.001800 NO RMS Displacement 0.004513 0.001200 NO Predicted change in Energy=-3.470124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465223 0.478547 0.166194 2 6 0 0.387592 0.434223 1.745909 3 8 0 1.603147 0.516929 2.289117 4 6 0 -0.530445 1.647609 2.168171 5 6 0 0.042642 2.601856 3.008592 6 6 0 -0.669696 3.725476 3.419359 7 6 0 -1.980697 3.922639 2.992568 8 6 0 -2.567259 2.978855 2.152762 9 6 0 -1.848195 1.855722 1.749097 10 1 0 -2.335407 1.132550 1.105160 11 1 0 -3.590229 3.115356 1.813987 12 1 0 -2.539601 4.797435 3.309835 13 1 0 -0.200495 4.453432 4.075409 14 1 0 1.066966 2.406953 3.308359 15 6 0 -0.361835 -0.872942 2.205504 16 6 0 0.115292 -1.491429 3.364011 17 1 0 0.977629 -1.026101 3.828104 18 6 0 -0.470076 -2.649490 3.863071 19 6 0 -1.543292 -3.240192 3.197510 20 6 0 -2.018064 -2.651514 2.030282 21 6 0 -1.435175 -1.480443 1.545668 22 1 0 -1.822876 -1.055157 0.627252 23 1 0 -2.842402 -3.106451 1.488920 24 1 0 -1.995890 -4.150558 3.577562 25 1 0 -0.082371 -3.103329 4.770752 26 6 0 1.425011 -0.580044 -0.363709 27 6 0 1.741565 -0.522503 -1.852859 28 6 0 2.637929 -1.674269 -2.296401 29 1 0 2.900392 -1.564007 -3.350810 30 1 0 3.551024 -1.685098 -1.699233 31 1 0 2.118918 -2.625072 -2.161911 32 8 0 0.549043 -0.571584 -2.673445 33 6 0 0.332950 0.717597 -3.227135 34 6 0 1.742716 1.284788 -3.310761 35 8 0 2.373858 0.732484 -2.169503 36 1 0 1.784386 2.373230 -3.235808 37 1 0 2.245608 0.967348 -4.235863 38 1 0 -0.301880 1.324690 -2.572448 39 1 0 -0.150326 0.600612 -4.199893 40 1 0 2.356223 -0.481023 0.200889 41 1 0 1.032964 -1.580935 -0.154880 42 1 0 -0.518828 0.378506 -0.304500 43 1 0 0.850268 1.471266 -0.079002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582243 0.000000 3 O 2.408972 1.333975 0.000000 4 C 2.523088 1.579051 2.417701 0.000000 5 C 3.572988 2.532191 2.701803 1.394749 0.000000 6 C 4.734308 3.840656 4.091214 2.429484 1.392364 7 C 5.082587 4.396817 4.993760 2.821103 2.416325 8 C 4.403855 3.920692 4.844787 2.433324 2.772391 9 C 3.123155 2.649418 3.741090 1.398356 2.391298 10 H 3.025377 2.883218 4.158479 2.157120 3.381868 11 H 5.110252 4.797517 5.826553 3.412038 3.858564 12 H 6.128967 5.481965 6.043753 3.906598 3.402836 13 H 5.614700 4.682570 4.684017 3.408676 2.150709 14 H 3.735512 2.606619 2.213263 2.104366 1.084937 15 C 2.582506 1.575294 2.408296 2.526460 3.589259 16 C 3.772173 2.529928 2.720774 3.420609 4.109329 17 H 3.992006 2.610790 2.267310 3.489754 3.835085 18 C 4.932170 3.837611 4.098999 4.619674 5.345058 19 C 5.201157 4.397361 4.984097 5.096665 6.056435 20 C 4.408949 3.922987 4.818631 4.551317 5.727260 21 C 3.058121 2.651136 3.711282 3.315230 4.581403 22 H 2.792888 2.890643 4.119574 3.368940 4.746018 23 H 5.053929 4.799508 5.790691 5.329879 6.574013 24 H 6.254849 5.482350 6.033125 6.144319 7.076330 25 H 5.859322 4.678120 4.701675 5.435587 5.972434 26 C 1.524010 2.560364 2.876207 3.898290 4.838165 27 C 2.589927 3.962284 4.272651 5.102950 6.023426 28 C 3.926785 5.084292 5.186434 6.403583 7.291345 29 H 4.740400 6.023590 6.149953 7.248743 8.121770 30 H 4.205157 5.134962 4.954805 6.536218 7.269824 31 H 4.217491 5.256218 5.472645 6.635099 7.639751 32 O 3.028754 4.535240 5.188740 5.434277 6.527841 33 C 3.404309 4.981411 5.664160 5.542536 6.520659 34 C 3.790940 5.303747 5.654001 5.942861 6.675263 35 O 3.027020 4.400530 4.529873 5.299797 5.978443 36 H 4.111403 5.525241 5.831252 5.923510 6.486792 37 H 4.773552 6.286338 6.571986 7.012908 7.746405 38 H 2.967248 4.462792 5.283599 4.757099 5.735665 39 H 4.410954 5.972403 6.722270 6.464745 7.483613 40 H 2.120816 2.664633 2.433871 4.090736 4.768647 41 H 2.160297 2.844356 3.270973 4.273676 5.337043 42 H 1.095407 2.242517 3.353922 2.779363 4.029282 43 H 1.092644 2.149379 2.661874 2.643342 3.385813 6 7 8 9 10 6 C 0.000000 7 C 1.392748 0.000000 8 C 2.400511 1.392859 0.000000 9 C 2.770309 2.415765 1.393350 0.000000 10 H 3.854008 3.387141 2.135432 1.083978 0.000000 11 H 3.388064 2.152058 1.086218 2.150713 2.451231 12 H 2.158155 1.085495 2.155647 3.401120 4.281784 13 H 1.086495 2.150211 3.387111 3.856778 4.940495 14 H 2.183305 3.418374 3.856173 3.351614 4.249039 15 C 4.765887 5.122283 4.438808 3.140571 3.021215 16 C 5.275923 5.817497 5.352255 4.203171 4.241885 17 H 5.045616 5.825791 5.604701 4.540094 4.801083 18 C 6.393506 6.799458 6.245126 5.163820 5.038785 19 C 7.023740 7.179100 6.388783 5.306525 4.911847 20 C 6.664356 6.644312 5.658417 4.519193 3.908414 21 C 5.585541 5.620001 4.640638 3.367784 2.798606 22 H 5.655099 5.513446 4.376591 3.119679 2.297204 23 H 7.424451 7.239585 6.127589 5.067475 4.286425 24 H 7.988476 8.094379 7.292809 6.280168 5.842883 25 H 6.985971 7.491983 7.072588 6.069655 6.037831 26 C 6.102205 6.567922 5.910720 4.594648 4.385350 27 C 7.187196 7.555970 6.846201 5.613949 5.301959 28 C 8.530389 8.979436 8.278925 6.996585 6.647023 29 H 9.303727 9.703956 8.990112 7.762260 7.385165 30 H 8.560887 9.168406 8.603704 7.319834 7.103086 31 H 8.902606 9.286981 8.484142 7.149230 6.680904 32 O 7.554622 7.661680 6.753461 5.585468 5.049948 33 C 7.364001 7.369529 6.516732 5.551181 5.105006 34 C 7.554548 7.781646 7.162111 6.230793 6.012871 35 O 7.032539 7.469017 6.938501 5.868801 5.749839 36 H 7.220965 7.441048 6.952718 6.189729 6.111954 37 H 8.643418 8.879505 8.247689 7.305353 7.038431 38 H 6.465354 6.366880 5.495072 4.620480 4.206774 39 H 8.251516 8.131273 7.200960 6.312570 5.762041 40 H 6.099948 6.781931 6.326234 5.053163 5.043085 41 H 6.620591 7.019822 6.251280 4.872045 4.505177 42 H 5.009201 5.056540 4.122623 2.857735 2.419851 43 H 4.430607 4.843360 4.351217 3.281990 3.415478 11 12 13 14 15 11 H 0.000000 12 H 2.484104 0.000000 13 H 4.288913 2.485127 0.000000 14 H 4.942110 4.326862 2.526440 0.000000 15 C 5.146099 6.173766 5.647375 3.743725 0.000000 16 C 6.111949 6.826507 5.995597 4.013248 1.397252 17 H 6.486421 6.822982 5.610207 3.473324 2.109609 18 C 6.867863 7.748915 7.111207 5.313927 2.432153 19 C 6.818876 8.099919 7.859114 6.222217 2.825560 20 C 5.981244 7.576022 7.613565 6.061270 2.436620 21 C 5.083072 6.613909 6.567716 4.947690 1.398749 22 H 4.682420 6.477869 6.698244 5.246497 2.158407 23 H 6.275013 8.116578 8.415547 6.999367 3.413980 24 H 7.644974 8.968494 8.803406 7.242549 3.910939 25 H 7.727843 8.402043 7.589604 5.815735 3.410751 26 C 6.599316 7.624327 6.905355 4.747044 3.143162 27 C 7.423463 8.560580 7.979717 5.972852 4.584475 28 C 8.867116 10.005981 9.284683 7.108983 5.468808 29 H 9.523640 10.696993 10.048572 7.967089 6.480148 30 H 9.294330 10.208316 9.225072 6.927583 5.587221 31 H 9.019680 10.331283 9.715403 7.506779 5.319625 32 O 7.131910 8.611953 8.447463 6.702381 4.972390 33 C 6.823011 8.223661 8.219987 6.790095 5.703166 34 C 7.619339 8.631873 8.268729 6.747491 6.286026 35 O 7.557553 8.407678 7.711788 5.875269 5.403896 36 H 7.411995 8.210913 7.856265 6.583460 6.689677 37 H 8.675921 9.721386 9.338814 7.770260 7.188646 38 H 5.767194 7.188088 7.348014 6.134242 5.259468 39 H 7.370455 8.928492 9.128382 7.817833 6.576109 40 H 7.134165 7.841987 6.774774 4.433842 3.399988 41 H 6.877899 8.090183 7.471971 5.281896 2.831630 42 H 4.627292 6.055896 5.990823 4.436450 2.809073 43 H 5.099456 5.834281 5.220781 3.520892 3.490484 16 17 18 19 20 16 C 0.000000 17 H 1.084222 0.000000 18 C 1.390260 2.175423 0.000000 19 C 2.415946 3.413926 1.394164 0.000000 20 C 2.770531 3.853351 2.399039 1.390817 0.000000 21 C 2.389652 3.352247 2.769195 2.415986 1.394998 22 H 3.381816 4.253131 3.852596 3.385081 2.134232 23 H 3.856451 4.938853 3.387232 2.150547 1.086081 24 H 3.402009 4.320511 2.159359 1.085381 2.154461 25 H 2.148537 2.515365 1.086356 2.151304 3.385442 26 C 4.054859 4.239152 5.073424 5.345044 4.677280 27 C 5.549712 5.754176 6.487472 6.609262 5.809155 28 C 6.199789 6.378579 6.967772 7.079392 6.430666 29 H 7.269860 7.451387 8.036070 8.089278 7.370891 30 H 6.121945 6.132544 6.930984 7.235225 6.771853 31 H 5.986274 6.303929 6.557736 6.520242 5.889805 32 O 6.122510 6.531493 6.934143 6.779930 5.748147 33 C 6.954881 7.296060 7.890066 7.775631 6.672227 34 C 7.410025 7.542477 8.475781 8.580844 7.626578 35 O 6.377043 6.404167 7.477811 7.741515 6.955474 36 H 7.828095 7.880683 8.983563 9.163599 8.212088 37 H 8.266916 8.402926 9.276270 9.344206 8.398788 38 H 6.583775 6.937609 7.565600 7.461345 6.319858 39 H 7.852377 8.268446 8.699241 8.450663 7.271853 40 H 4.005999 3.918458 5.108991 5.639057 5.214604 41 H 3.637681 4.021823 4.420958 4.541888 3.902543 42 H 4.166142 4.614187 5.151678 5.138928 4.108521 43 H 4.601314 4.638808 5.853536 6.217918 5.447360 21 22 23 24 25 21 C 0.000000 22 H 1.083822 0.000000 23 H 2.151142 2.447388 0.000000 24 H 3.401839 4.279693 2.483782 0.000000 25 H 3.855515 4.938923 4.288146 2.486352 0.000000 26 C 3.554870 3.428777 5.293938 6.323350 5.916237 27 C 4.749664 4.374919 6.233540 7.524681 7.338912 28 C 5.602610 5.369342 6.812769 7.880846 7.706289 29 H 6.540613 6.196222 7.666929 8.869395 8.787841 30 H 5.952600 5.889666 7.284261 8.043092 7.554710 31 H 5.261929 5.077579 6.178591 7.224978 7.289459 32 O 4.750164 4.093219 5.937400 7.639426 7.888249 33 C 5.544122 4.758838 6.851815 8.684834 8.873452 34 C 6.428872 5.804889 7.958845 9.537776 9.375359 35 O 5.762662 5.350708 7.438470 8.715937 8.301425 36 H 6.933894 6.299954 8.588197 10.162299 9.878385 37 H 7.277770 6.655297 8.675068 10.258308 10.154260 38 H 5.109991 4.267924 6.525639 8.406583 8.577768 39 H 6.244445 5.370318 7.304257 9.298846 9.705476 40 H 4.145113 4.239845 5.964695 6.618783 5.805762 41 H 2.998945 3.007324 4.477470 5.450509 5.274799 42 H 2.778220 2.150371 4.556345 6.145287 6.170239 43 H 4.071289 3.745305 6.086845 7.285327 6.731779 26 27 28 29 30 26 C 0.000000 27 C 1.523511 0.000000 28 C 2.530572 1.525373 0.000000 29 H 3.473860 2.161358 1.092164 0.000000 30 H 2.743119 2.156240 1.091086 1.779239 0.000000 31 H 2.810191 2.158403 1.091552 1.774836 1.774415 32 O 2.470278 1.448406 2.391970 2.640562 3.346773 33 C 3.328015 2.326087 3.449669 3.436971 4.296910 34 C 3.501950 2.322021 3.253667 3.075297 3.832391 35 O 2.425681 1.440503 2.424520 2.635639 2.729757 36 H 4.135207 3.209307 4.241848 4.093962 4.685307 37 H 4.249868 2.855245 3.300541 2.760402 3.895391 38 H 3.389498 2.847033 4.208614 4.382347 4.966508 39 H 4.311838 3.217018 4.070962 3.835805 5.017745 40 H 1.093495 2.144156 2.782023 3.752805 2.547119 41 H 1.095031 2.122623 2.677823 3.701560 2.955758 42 H 2.168141 2.884200 4.259891 4.974377 4.771524 43 H 2.149247 2.813555 4.243463 4.911274 4.458909 31 32 33 34 35 31 H 0.000000 32 O 2.634955 0.000000 33 C 3.936727 1.419598 0.000000 34 C 4.092480 2.297204 1.521887 0.000000 35 O 3.367229 2.298805 2.298721 1.416281 0.000000 36 H 5.123299 3.242570 2.201787 1.091815 2.043657 37 H 4.150037 2.772687 2.176734 1.099764 2.083616 38 H 4.650744 2.080896 1.095530 2.174183 2.769955 39 H 4.439356 2.047732 1.092474 2.200514 3.242126 40 H 3.199388 3.396454 4.157123 3.978212 2.663019 41 H 2.509520 2.756109 3.900259 4.321539 3.347926 42 H 4.407852 2.766753 3.063054 3.869565 3.459938 43 H 4.767386 3.315887 3.278167 3.357902 2.690227 36 37 38 39 40 36 H 0.000000 37 H 1.785872 0.000000 38 H 2.427343 3.063387 0.000000 39 H 2.795487 2.424106 1.787690 0.000000 40 H 4.503848 4.668488 4.244704 5.178765 0.000000 41 H 5.068745 4.961721 4.008628 4.745677 1.757097 42 H 4.228036 4.841947 2.466965 3.919082 3.043046 43 H 3.413435 4.413660 2.750673 4.329084 2.481466 41 42 43 41 H 0.000000 42 H 2.503968 0.000000 43 H 3.058605 1.766182 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.663381 0.348580 -0.116702 2 6 0 0.759586 0.033613 -0.732699 3 8 0 0.708101 -0.006401 -2.065079 4 6 0 1.718111 1.176228 -0.213986 5 6 0 2.342170 1.957590 -1.186276 6 6 0 3.185661 3.009139 -0.837787 7 6 0 3.423069 3.306775 0.501913 8 6 0 2.807088 2.535916 1.484968 9 6 0 1.966932 1.483466 1.127317 10 1 0 1.511419 0.893728 1.914544 11 1 0 2.984748 2.752075 2.534531 12 1 0 4.079458 4.125996 0.778193 13 1 0 3.660606 3.601902 -1.614660 14 1 0 2.121013 1.690636 -2.214338 15 6 0 1.310994 -1.315994 -0.135992 16 6 0 2.031161 -2.136090 -1.008411 17 1 0 2.122995 -1.777661 -2.027544 18 6 0 2.565697 -3.349418 -0.590165 19 6 0 2.372058 -3.791694 0.717730 20 6 0 1.638824 -2.999497 1.594749 21 6 0 1.120033 -1.775799 1.171147 22 1 0 0.543928 -1.189475 1.877544 23 1 0 1.463299 -3.335197 2.612623 24 1 0 2.778053 -4.743558 1.045105 25 1 0 3.128191 -3.962002 -1.289101 26 6 0 -1.713192 -0.623950 -0.640809 27 6 0 -3.161025 -0.317041 -0.279327 28 6 0 -4.119739 -1.394810 -0.775356 29 1 0 -5.151954 -1.109913 -0.560440 30 1 0 -4.001998 -1.529400 -1.851689 31 1 0 -3.906727 -2.342536 -0.277433 32 8 0 -3.359856 -0.196489 1.150293 33 6 0 -3.565601 1.173561 1.459957 34 6 0 -4.187158 1.714567 0.180457 35 8 0 -3.541447 0.959131 -0.828614 36 1 0 -3.982090 2.772438 0.004624 37 1 0 -5.274514 1.550510 0.165470 38 1 0 -2.616130 1.672571 1.682849 39 1 0 -4.225458 1.237479 2.328289 40 1 0 -1.616403 -0.645153 -1.729806 41 1 0 -1.498516 -1.636725 -0.284026 42 1 0 -0.653806 0.353743 0.978652 43 1 0 -0.908219 1.359753 -0.450549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379379 0.2076416 0.1553809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.4076871557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.72D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000383 0.000199 0.000382 Ang= 0.07 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. SCF Done: E(RB3LYP) = -962.629751223 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0042 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 0.000016185 -0.000083885 -0.000096524 2 6 -0.000018958 0.000226927 0.000024943 3 8 -0.000186653 -0.000037825 -0.000110061 4 6 0.000138754 -0.000091604 0.000024174 5 6 -0.000001226 -0.000015246 0.000027279 6 6 0.000072220 -0.000013376 0.000016897 7 6 -0.000063285 0.000015799 -0.000011446 8 6 -0.000037313 0.000027413 0.000016937 9 6 0.000009195 -0.000035237 -0.000052605 10 1 0.000021691 0.000017033 0.000007129 11 1 0.000011710 0.000007939 0.000000611 12 1 0.000005910 -0.000004036 -0.000002820 13 1 -0.000012931 -0.000006570 0.000003342 14 1 -0.000008594 0.000039923 -0.000022716 15 6 -0.000000162 -0.000078520 0.000095771 16 6 0.000039039 0.000118428 -0.000054472 17 1 -0.000016832 -0.000055587 0.000033310 18 6 -0.000001819 -0.000051282 0.000042717 19 6 -0.000031159 -0.000032792 0.000060511 20 6 -0.000008600 0.000015828 -0.000034725 21 6 0.000029049 -0.000013674 -0.000044246 22 1 -0.000014998 0.000023707 0.000030252 23 1 0.000008917 -0.000002162 -0.000000551 24 1 0.000011630 -0.000003344 -0.000024112 25 1 0.000002869 0.000014063 -0.000000069 26 6 0.000011058 0.000017863 -0.000044415 27 6 -0.000078409 -0.000057207 0.000072504 28 6 0.000013483 -0.000019790 0.000020553 29 1 -0.000006419 0.000006036 0.000015607 30 1 -0.000005991 0.000000404 0.000000858 31 1 0.000015094 0.000006774 -0.000000118 32 8 0.000057927 -0.000025346 -0.000011416 33 6 -0.000023507 0.000065075 -0.000023089 34 6 -0.000025761 0.000019287 0.000019892 35 8 0.000063016 -0.000007063 -0.000082269 36 1 -0.000020452 -0.000011413 0.000000324 37 1 0.000010840 0.000013118 0.000007795 38 1 0.000008833 -0.000005203 -0.000003995 39 1 0.000002626 -0.000010565 0.000024129 40 1 -0.000005106 -0.000003729 -0.000014075 41 1 0.000000125 0.000016380 -0.000005071 42 1 0.000040072 0.000004309 0.000053115 43 1 -0.000022071 0.000009150 0.000040146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226927 RMS 0.000045898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217298 RMS 0.000025678 Search for a local minimum. Step number 11 out of a maximum of 252 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 7 8 9 10 11 DE= -4.35D-06 DEPred=-3.47D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 3.7562D+00 7.2708D-02 Trust test= 1.25D+00 RLast= 2.42D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00239 0.00257 0.00339 0.00405 Eigenvalues --- 0.00647 0.00983 0.01212 0.01908 0.01960 Eigenvalues --- 0.02512 0.02743 0.02828 0.02839 0.02845 Eigenvalues --- 0.02848 0.02849 0.02853 0.02859 0.02862 Eigenvalues --- 0.02862 0.02865 0.02868 0.02871 0.02877 Eigenvalues --- 0.02940 0.03181 0.03658 0.04612 0.04786 Eigenvalues --- 0.04887 0.04962 0.05109 0.05607 0.05645 Eigenvalues --- 0.05704 0.06127 0.06628 0.07788 0.07897 Eigenvalues --- 0.08074 0.08923 0.09112 0.10246 0.10424 Eigenvalues --- 0.11001 0.11140 0.11997 0.12042 0.12539 Eigenvalues --- 0.14738 0.15537 0.15887 0.15953 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16018 0.16026 0.16054 0.18302 Eigenvalues --- 0.19358 0.19515 0.21672 0.21993 0.22002 Eigenvalues --- 0.22010 0.22056 0.22158 0.22922 0.23306 Eigenvalues --- 0.23841 0.25477 0.26721 0.27865 0.28368 Eigenvalues --- 0.28411 0.28701 0.29833 0.31132 0.31798 Eigenvalues --- 0.31884 0.31905 0.31962 0.32034 0.32070 Eigenvalues --- 0.32139 0.32185 0.32215 0.32287 0.32488 Eigenvalues --- 0.32604 0.33121 0.33163 0.33174 0.33188 Eigenvalues --- 0.33267 0.33279 0.33372 0.33462 0.33933 Eigenvalues --- 0.34329 0.37843 0.39017 0.41750 0.42996 Eigenvalues --- 0.43346 0.50221 0.50459 0.50775 0.51230 Eigenvalues --- 0.54024 0.56158 0.56398 0.56619 0.56710 Eigenvalues --- 0.56794 0.57002 0.58516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.09888375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22821 0.13410 -0.38580 0.04559 -0.01823 RFO-DIIS coefs: 0.00140 0.00332 -0.00858 Iteration 1 RMS(Cart)= 0.00526688 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99001 0.00003 0.00032 0.00010 0.00042 2.99043 R2 2.87996 0.00001 0.00045 -0.00020 0.00024 2.88020 R3 2.07002 -0.00006 0.00012 -0.00031 -0.00019 2.06983 R4 2.06480 -0.00001 0.00001 -0.00003 -0.00002 2.06478 R5 2.52085 -0.00022 0.00080 -0.00148 -0.00068 2.52016 R6 2.98397 -0.00012 -0.00010 -0.00037 -0.00047 2.98350 R7 2.97687 0.00008 0.00025 0.00042 0.00067 2.97754 R8 2.63569 0.00002 0.00014 0.00004 0.00018 2.63587 R9 2.64251 0.00001 -0.00008 0.00008 -0.00000 2.64251 R10 2.63119 -0.00001 -0.00027 0.00013 -0.00013 2.63105 R11 2.05023 -0.00002 0.00007 -0.00010 -0.00003 2.05020 R12 2.63191 0.00005 -0.00009 0.00020 0.00011 2.63202 R13 2.05318 -0.00001 0.00005 -0.00006 -0.00000 2.05318 R14 2.63212 -0.00001 -0.00024 0.00014 -0.00010 2.63202 R15 2.05129 -0.00001 0.00004 -0.00005 -0.00001 2.05128 R16 2.63305 0.00005 -0.00005 0.00016 0.00011 2.63316 R17 2.05265 -0.00001 0.00006 -0.00007 -0.00001 2.05265 R18 2.04842 -0.00003 -0.00001 -0.00003 -0.00004 2.04838 R19 2.64042 0.00001 -0.00044 0.00024 -0.00019 2.64023 R20 2.64325 -0.00001 0.00033 -0.00008 0.00024 2.64349 R21 2.04888 -0.00002 0.00016 -0.00017 -0.00001 2.04887 R22 2.62721 0.00007 0.00015 0.00013 0.00028 2.62749 R23 2.63459 0.00003 -0.00058 0.00032 -0.00026 2.63433 R24 2.05291 -0.00001 0.00006 -0.00005 0.00001 2.05292 R25 2.62826 0.00004 0.00030 0.00001 0.00031 2.62857 R26 2.05107 -0.00001 0.00006 -0.00007 -0.00001 2.05107 R27 2.63616 0.00000 -0.00062 0.00029 -0.00032 2.63584 R28 2.05240 -0.00000 0.00004 -0.00004 0.00000 2.05240 R29 2.04813 -0.00001 0.00006 -0.00006 -0.00000 2.04812 R30 2.87902 -0.00004 0.00031 -0.00033 -0.00001 2.87901 R31 2.06641 -0.00001 0.00020 -0.00016 0.00003 2.06644 R32 2.06931 -0.00002 0.00006 -0.00008 -0.00002 2.06929 R33 2.88254 0.00000 -0.00001 0.00001 -0.00000 2.88254 R34 2.73709 -0.00002 -0.00052 0.00016 -0.00037 2.73672 R35 2.72216 0.00005 0.00041 0.00004 0.00045 2.72260 R36 2.06389 -0.00002 0.00005 -0.00009 -0.00004 2.06385 R37 2.06185 -0.00000 0.00004 -0.00004 -0.00000 2.06185 R38 2.06273 -0.00001 0.00010 -0.00010 0.00001 2.06274 R39 2.68265 0.00004 0.00020 0.00001 0.00022 2.68287 R40 2.87595 -0.00001 -0.00001 -0.00003 -0.00004 2.87592 R41 2.07025 -0.00001 -0.00005 -0.00002 -0.00007 2.07018 R42 2.06448 -0.00002 0.00002 -0.00010 -0.00008 2.06440 R43 2.67638 -0.00000 0.00001 0.00002 0.00003 2.67641 R44 2.06323 -0.00001 0.00012 -0.00009 0.00003 2.06326 R45 2.07825 -0.00001 0.00005 -0.00005 0.00001 2.07826 A1 1.93755 0.00001 -0.00012 -0.00003 -0.00016 1.93739 A2 1.96316 -0.00002 -0.00026 -0.00004 -0.00030 1.96286 A3 1.84086 -0.00003 0.00025 -0.00044 -0.00018 1.84067 A4 1.93148 0.00002 0.00005 0.00027 0.00032 1.93180 A5 1.90829 0.00001 -0.00015 0.00027 0.00012 1.90841 A6 1.87876 0.00000 0.00026 -0.00005 0.00020 1.87897 A7 1.93919 -0.00003 0.00032 -0.00040 -0.00007 1.93912 A8 1.84833 0.00006 0.00081 0.00010 0.00091 1.84924 A9 1.91545 0.00000 -0.00125 0.00067 -0.00059 1.91487 A10 1.95329 -0.00002 0.00001 -0.00007 -0.00007 1.95323 A11 1.94566 -0.00001 -0.00009 0.00005 -0.00004 1.94562 A12 1.85775 0.00000 0.00021 -0.00033 -0.00012 1.85763 A13 2.03531 0.00004 -0.00021 0.00034 0.00013 2.03544 A14 2.19210 -0.00003 0.00053 -0.00048 0.00006 2.19215 A15 2.05552 -0.00001 -0.00033 0.00014 -0.00019 2.05533 A16 2.11726 0.00000 0.00020 -0.00010 0.00010 2.11736 A17 2.01697 0.00002 -0.00021 0.00018 -0.00003 2.01694 A18 2.14895 -0.00002 0.00001 -0.00008 -0.00008 2.14887 A19 2.10066 0.00001 0.00001 0.00002 0.00003 2.10069 A20 2.09196 0.00000 -0.00005 0.00006 0.00001 2.09197 A21 2.09057 -0.00001 0.00003 -0.00008 -0.00005 2.09053 A22 2.07744 -0.00001 -0.00009 0.00002 -0.00007 2.07737 A23 2.10503 0.00000 0.00001 -0.00001 0.00000 2.10503 A24 2.10071 0.00001 0.00008 -0.00001 0.00007 2.10078 A25 2.09848 -0.00001 0.00008 -0.00005 0.00003 2.09850 A26 2.09381 -0.00000 0.00010 -0.00007 0.00003 2.09385 A27 2.09089 0.00001 -0.00018 0.00011 -0.00006 2.09082 A28 2.11702 0.00001 0.00013 -0.00004 0.00009 2.11711 A29 2.09705 -0.00001 0.00034 -0.00022 0.00012 2.09717 A30 2.06907 0.00001 -0.00046 0.00025 -0.00021 2.06886 A31 2.03393 0.00006 -0.00004 0.00027 0.00022 2.03415 A32 2.19916 -0.00007 0.00010 -0.00026 -0.00016 2.19901 A33 2.04982 0.00000 -0.00007 -0.00000 -0.00007 2.04975 A34 2.02253 0.00007 -0.00040 0.00055 0.00015 2.02268 A35 2.12066 -0.00001 0.00008 -0.00004 0.00004 2.12070 A36 2.13972 -0.00006 0.00034 -0.00052 -0.00019 2.13954 A37 2.10097 0.00000 -0.00003 0.00005 0.00002 2.10099 A38 2.09169 -0.00001 -0.00009 -0.00006 -0.00016 2.09153 A39 2.09047 0.00001 0.00013 0.00001 0.00014 2.09061 A40 2.07612 -0.00002 0.00002 -0.00009 -0.00007 2.07605 A41 2.10507 0.00002 0.00013 0.00009 0.00022 2.10529 A42 2.10195 -0.00000 -0.00015 -0.00000 -0.00015 2.10180 A43 2.09929 0.00001 0.00003 0.00003 0.00005 2.09934 A44 2.09454 -0.00000 -0.00018 0.00005 -0.00013 2.09441 A45 2.08935 -0.00000 0.00016 -0.00008 0.00008 2.08943 A46 2.11924 0.00001 -0.00001 0.00006 0.00004 2.11928 A47 2.09880 -0.00002 -0.00001 -0.00008 -0.00008 2.09872 A48 2.06498 0.00000 0.00002 0.00003 0.00005 2.06503 A49 2.03139 0.00007 0.00036 0.00019 0.00055 2.03195 A50 1.86909 -0.00001 -0.00043 0.00014 -0.00029 1.86880 A51 1.92102 -0.00002 -0.00002 -0.00012 -0.00013 1.92089 A52 1.90109 -0.00003 0.00011 -0.00015 -0.00005 1.90104 A53 1.87058 -0.00002 -0.00037 0.00011 -0.00025 1.87033 A54 1.86418 0.00001 0.00036 -0.00022 0.00014 1.86432 A55 1.95821 -0.00003 -0.00017 -0.00007 -0.00024 1.95797 A56 1.96212 0.00001 0.00030 -0.00003 0.00028 1.96240 A57 1.91661 0.00002 0.00023 -0.00006 0.00017 1.91678 A58 1.86868 0.00002 -0.00017 0.00031 0.00013 1.86881 A59 1.91344 -0.00000 -0.00029 0.00000 -0.00028 1.91316 A60 1.84043 -0.00002 0.00009 -0.00014 -0.00007 1.84037 A61 1.92379 -0.00001 -0.00006 -0.00012 -0.00019 1.92361 A62 1.91784 -0.00001 0.00001 -0.00002 -0.00001 1.91783 A63 1.92035 0.00002 -0.00004 0.00012 0.00008 1.92043 A64 1.90528 0.00001 0.00008 0.00000 0.00009 1.90537 A65 1.89775 0.00000 0.00002 0.00005 0.00007 1.89781 A66 1.89846 -0.00001 -0.00001 -0.00002 -0.00003 1.89843 A67 1.89181 0.00001 -0.00021 0.00005 -0.00018 1.89162 A68 1.79146 -0.00000 -0.00023 0.00005 -0.00019 1.79127 A69 1.93732 -0.00000 0.00006 -0.00003 0.00003 1.93735 A70 1.89377 -0.00000 -0.00025 -0.00002 -0.00027 1.89350 A71 1.94238 0.00000 0.00007 0.00001 0.00008 1.94246 A72 1.98314 0.00001 0.00020 -0.00001 0.00020 1.98334 A73 1.91252 -0.00000 0.00012 -0.00000 0.00012 1.91264 A74 1.79588 -0.00000 0.00016 0.00009 0.00024 1.79612 A75 1.98572 -0.00001 0.00012 -0.00020 -0.00007 1.98565 A76 1.94146 0.00001 -0.00016 0.00015 -0.00001 1.94144 A77 1.89277 0.00001 0.00005 0.00003 0.00008 1.89285 A78 1.94067 -0.00001 -0.00021 -0.00001 -0.00022 1.94045 A79 1.90503 -0.00000 0.00004 -0.00005 -0.00002 1.90501 A80 1.89787 0.00001 0.00009 0.00025 0.00031 1.89818 D1 0.93327 -0.00003 -0.00239 -0.00003 -0.00242 0.93085 D2 3.05792 -0.00003 -0.00169 -0.00028 -0.00197 3.05595 D3 -1.22659 0.00001 -0.00161 -0.00029 -0.00191 -1.22849 D4 3.10827 -0.00001 -0.00262 0.00027 -0.00234 3.10593 D5 -1.05026 -0.00001 -0.00192 0.00002 -0.00189 -1.05216 D6 0.94842 0.00003 -0.00184 0.00001 -0.00183 0.94659 D7 -1.13181 -0.00003 -0.00229 -0.00007 -0.00237 -1.13417 D8 0.99284 -0.00003 -0.00159 -0.00033 -0.00192 0.99093 D9 2.99153 0.00000 -0.00152 -0.00034 -0.00186 2.98967 D10 -2.99920 0.00002 0.00136 0.00040 0.00176 -2.99745 D11 -0.86823 0.00001 0.00140 0.00044 0.00185 -0.86638 D12 1.15196 0.00001 0.00159 0.00020 0.00179 1.15375 D13 1.09117 0.00002 0.00176 0.00027 0.00203 1.09320 D14 -3.06105 0.00001 0.00181 0.00032 0.00212 -3.05892 D15 -1.04086 0.00001 0.00199 0.00007 0.00207 -1.03879 D16 -0.97539 -0.00001 0.00151 0.00000 0.00151 -0.97387 D17 1.15558 -0.00001 0.00155 0.00005 0.00160 1.15719 D18 -3.10741 -0.00002 0.00174 -0.00019 0.00155 -3.10586 D19 -2.10736 0.00000 -0.00742 0.00069 -0.00673 -2.11409 D20 1.00892 0.00000 -0.00773 0.00108 -0.00665 1.00227 D21 0.00821 -0.00001 -0.00650 0.00023 -0.00627 0.00194 D22 3.12449 -0.00001 -0.00681 0.00062 -0.00619 3.11830 D23 2.13786 -0.00003 -0.00647 0.00003 -0.00644 2.13142 D24 -1.02904 -0.00003 -0.00678 0.00042 -0.00636 -1.03540 D25 2.49586 -0.00004 -0.00516 -0.00012 -0.00529 2.49057 D26 -0.61983 -0.00003 -0.00482 -0.00032 -0.00514 -0.62497 D27 0.33980 0.00001 -0.00463 -0.00012 -0.00476 0.33505 D28 -2.77589 0.00001 -0.00429 -0.00032 -0.00461 -2.78050 D29 -1.79467 0.00003 -0.00473 0.00015 -0.00457 -1.79925 D30 1.37282 0.00004 -0.00438 -0.00005 -0.00443 1.36839 D31 3.11855 0.00001 0.00022 0.00056 0.00078 3.11933 D32 -0.01909 0.00002 0.00099 0.00061 0.00160 -0.01749 D33 0.00022 0.00001 0.00049 0.00021 0.00070 0.00092 D34 -3.13742 0.00002 0.00126 0.00026 0.00152 -3.13590 D35 -3.11357 -0.00001 0.00003 -0.00057 -0.00054 -3.11410 D36 0.03839 -0.00001 -0.00065 -0.00021 -0.00085 0.03754 D37 0.00245 -0.00001 -0.00028 -0.00017 -0.00045 0.00200 D38 -3.12878 -0.00001 -0.00096 0.00019 -0.00077 -3.12954 D39 -0.00264 -0.00001 -0.00035 -0.00010 -0.00044 -0.00308 D40 3.14026 -0.00001 0.00006 -0.00023 -0.00017 3.14009 D41 3.13470 -0.00001 -0.00117 -0.00015 -0.00132 3.13337 D42 -0.00559 -0.00001 -0.00076 -0.00029 -0.00105 -0.00664 D43 0.00236 -0.00000 -0.00002 -0.00006 -0.00009 0.00228 D44 -3.14098 0.00000 0.00018 0.00004 0.00022 -3.14076 D45 -3.14054 -0.00000 -0.00043 0.00008 -0.00035 -3.14089 D46 -0.00069 0.00000 -0.00023 0.00018 -0.00005 -0.00074 D47 0.00027 0.00001 0.00023 0.00010 0.00033 0.00060 D48 3.13722 0.00001 0.00039 0.00009 0.00048 3.13771 D49 -3.13958 0.00000 0.00003 -0.00000 0.00002 -3.13955 D50 -0.00262 0.00000 0.00019 -0.00002 0.00017 -0.00245 D51 -0.00273 0.00000 -0.00008 0.00002 -0.00006 -0.00278 D52 3.12866 -0.00000 0.00060 -0.00034 0.00025 3.12892 D53 -3.13969 -0.00000 -0.00024 0.00003 -0.00021 -3.13990 D54 -0.00830 -0.00000 0.00043 -0.00033 0.00010 -0.00820 D55 -0.02612 0.00000 0.00165 -0.00083 0.00081 -0.02531 D56 3.14020 0.00001 0.00079 -0.00017 0.00063 3.14083 D57 3.09187 -0.00000 0.00134 -0.00066 0.00068 3.09254 D58 -0.02500 0.00000 0.00048 0.00001 0.00050 -0.02451 D59 3.12651 -0.00001 -0.00032 -0.00019 -0.00051 3.12601 D60 0.00461 -0.00002 -0.00028 -0.00068 -0.00096 0.00365 D61 0.01103 -0.00001 0.00003 -0.00039 -0.00036 0.01067 D62 -3.11087 -0.00002 0.00007 -0.00088 -0.00082 -3.11169 D63 0.02077 0.00000 -0.00055 0.00032 -0.00023 0.02054 D64 -3.13273 -0.00000 -0.00077 0.00014 -0.00063 -3.13337 D65 -3.09442 0.00001 -0.00144 0.00102 -0.00043 -3.09485 D66 0.03527 0.00000 -0.00166 0.00083 -0.00083 0.03443 D67 -0.00170 -0.00000 0.00008 -0.00027 -0.00019 -0.00188 D68 3.12939 -0.00001 0.00079 -0.00087 -0.00008 3.12931 D69 -3.13139 0.00000 0.00031 -0.00008 0.00022 -3.13117 D70 -0.00031 -0.00001 0.00102 -0.00069 0.00033 0.00002 D71 -0.01203 -0.00000 0.00042 -0.00011 0.00032 -0.01172 D72 3.12364 -0.00000 0.00079 -0.00025 0.00054 3.12418 D73 3.14005 0.00001 -0.00029 0.00050 0.00021 3.14026 D74 -0.00746 0.00001 0.00007 0.00035 0.00043 -0.00703 D75 0.00729 0.00001 -0.00048 0.00045 -0.00004 0.00725 D76 3.12957 0.00002 -0.00053 0.00093 0.00041 3.12997 D77 -3.12840 0.00001 -0.00084 0.00059 -0.00026 -3.12866 D78 -0.00613 0.00002 -0.00088 0.00107 0.00019 -0.00594 D79 -3.07832 -0.00001 -0.00112 -0.00009 -0.00121 -3.07953 D80 -0.97086 0.00000 -0.00125 0.00024 -0.00101 -0.97187 D81 1.07227 -0.00000 -0.00081 -0.00000 -0.00081 1.07145 D82 1.09080 -0.00002 -0.00089 -0.00030 -0.00119 1.08961 D83 -3.08492 0.00000 -0.00102 0.00003 -0.00099 -3.08592 D84 -1.04180 -0.00001 -0.00058 -0.00021 -0.00079 -1.04259 D85 -0.92002 -0.00001 -0.00118 -0.00002 -0.00120 -0.92123 D86 1.18744 0.00001 -0.00131 0.00030 -0.00100 1.18643 D87 -3.05263 0.00000 -0.00087 0.00007 -0.00080 -3.05343 D88 -3.07363 0.00001 -0.00052 0.00028 -0.00024 -3.07387 D89 -0.97312 0.00000 -0.00045 0.00019 -0.00026 -0.97338 D90 1.11679 0.00000 -0.00048 0.00022 -0.00026 1.11653 D91 1.04895 -0.00000 -0.00067 0.00014 -0.00053 1.04843 D92 -3.13372 -0.00001 -0.00060 0.00005 -0.00055 -3.13426 D93 -1.04381 -0.00001 -0.00062 0.00008 -0.00054 -1.04436 D94 -0.93922 0.00001 -0.00054 0.00015 -0.00038 -0.93961 D95 1.16129 0.00000 -0.00047 0.00006 -0.00040 1.16089 D96 -3.03199 0.00000 -0.00050 0.00009 -0.00040 -3.03239 D97 1.87597 -0.00001 -0.00256 -0.00086 -0.00341 1.87256 D98 -2.24901 -0.00002 -0.00270 -0.00075 -0.00344 -2.25246 D99 -0.21204 -0.00002 -0.00306 -0.00067 -0.00373 -0.21577 D100 -2.31100 0.00001 0.00242 0.00111 0.00352 -2.30748 D101 1.81317 0.00004 0.00266 0.00124 0.00390 1.81707 D102 -0.19314 0.00002 0.00295 0.00096 0.00391 -0.18923 D103 0.49848 0.00001 0.00201 0.00017 0.00218 0.50066 D104 -1.57834 0.00001 0.00204 0.00014 0.00218 -1.57616 D105 2.60235 0.00002 0.00201 0.00018 0.00219 2.60454 D106 -0.59979 0.00001 -0.00019 0.00045 0.00026 -0.59954 D107 -2.64361 0.00000 -0.00041 0.00045 0.00004 -2.64357 D108 1.47949 0.00000 -0.00043 0.00056 0.00013 1.47962 D109 1.47347 0.00001 -0.00022 0.00045 0.00023 1.47370 D110 -0.57035 -0.00000 -0.00044 0.00045 0.00001 -0.57034 D111 -2.73043 -0.00000 -0.00046 0.00056 0.00010 -2.73033 D112 -2.64088 0.00001 0.00015 0.00044 0.00060 -2.64029 D113 1.59848 0.00000 -0.00006 0.00045 0.00038 1.59886 D114 -0.56160 0.00000 -0.00008 0.00055 0.00047 -0.56113 D115 0.48863 -0.00001 -0.00172 -0.00084 -0.00256 0.48607 D116 2.59732 -0.00002 -0.00147 -0.00101 -0.00248 2.59485 D117 -1.59120 -0.00002 -0.00152 -0.00106 -0.00258 -1.59378 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.020282 0.001800 NO RMS Displacement 0.005267 0.001200 NO Predicted change in Energy=-1.398207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463484 0.477429 0.164277 2 6 0 0.386808 0.435208 1.744321 3 8 0 1.602453 0.517993 2.286428 4 6 0 -0.530592 1.648660 2.166842 5 6 0 0.040699 2.599241 3.012778 6 6 0 -0.671575 3.722248 3.425094 7 6 0 -1.980685 3.923000 2.994009 8 6 0 -2.565246 2.983368 2.148263 9 6 0 -1.846301 1.860564 1.743278 10 1 0 -2.332117 1.140883 1.094427 11 1 0 -3.586539 3.122820 1.805666 12 1 0 -2.539455 4.797491 3.312335 13 1 0 -0.203800 4.447129 4.085551 14 1 0 1.063960 2.402381 3.314833 15 6 0 -0.362609 -0.871889 2.205341 16 6 0 0.118773 -1.493235 3.360428 17 1 0 0.983515 -1.029840 3.821962 18 6 0 -0.465771 -2.651785 3.859734 19 6 0 -1.542581 -3.239769 3.197865 20 6 0 -2.022074 -2.647813 2.034035 21 6 0 -1.439958 -1.476633 1.549246 22 1 0 -1.831636 -1.048594 0.633803 23 1 0 -2.849723 -3.100416 1.495776 24 1 0 -1.994632 -4.150441 3.577826 25 1 0 -0.074147 -3.108094 4.764494 26 6 0 1.425124 -0.580245 -0.364469 27 6 0 1.743250 -0.523620 -1.853313 28 6 0 2.642856 -1.673880 -2.294191 29 1 0 2.906100 -1.564356 -3.348459 30 1 0 3.555322 -1.681631 -1.696014 31 1 0 2.126052 -2.625774 -2.158898 32 8 0 0.552161 -0.576154 -2.675422 33 6 0 0.331686 0.713288 -3.227066 34 6 0 1.739715 1.284741 -3.310625 35 8 0 2.373534 0.732426 -2.170835 36 1 0 1.778159 2.373198 -3.233980 37 1 0 2.242947 0.970293 -4.236568 38 1 0 -0.304584 1.317420 -2.571102 39 1 0 -0.151832 0.595982 -4.199619 40 1 0 2.355632 -0.479600 0.201035 41 1 0 1.034077 -1.581479 -0.155469 42 1 0 -0.520696 0.374899 -0.305377 43 1 0 0.846551 1.470548 -0.082351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582466 0.000000 3 O 2.408821 1.333614 0.000000 4 C 2.523932 1.578802 2.417145 0.000000 5 C 3.576981 2.532157 2.701528 1.394843 0.000000 6 C 4.738157 3.840547 4.090845 2.429576 1.392293 7 C 5.084614 4.396753 4.993357 2.821275 2.416336 8 C 4.403309 3.920575 4.844262 2.433435 2.772343 9 C 3.121123 2.649229 3.740509 1.398355 2.391243 10 H 3.020055 2.883209 4.158088 2.157175 3.381884 11 H 5.108320 4.797344 5.825967 3.412097 3.858512 12 H 6.131138 5.481898 6.043343 3.906766 3.402827 13 H 5.619624 4.682488 4.683749 3.408763 2.150654 14 H 3.740590 2.606686 2.213258 2.104418 1.084921 15 C 2.582446 1.575649 2.408280 2.526434 3.586553 16 C 3.770640 2.530324 2.720261 3.423132 4.107958 17 H 3.990107 2.611325 2.266437 3.493753 3.835872 18 C 4.930709 3.838149 4.098821 4.622112 5.342951 19 C 5.200434 4.397816 4.984248 5.097437 6.052691 20 C 4.409210 3.923221 4.819048 4.549927 5.722285 21 C 3.059344 2.651465 3.711904 3.312979 4.576792 22 H 2.795850 2.890746 4.120477 3.364239 4.740450 23 H 5.054820 4.799745 5.791363 5.327516 6.568252 24 H 6.253945 5.482807 6.033324 6.145231 7.072486 25 H 5.857219 4.678559 4.701096 5.439012 5.971212 26 C 1.524139 2.560515 2.874861 3.898766 4.840616 27 C 2.590477 3.962606 4.271093 5.103999 6.027419 28 C 3.927068 5.084051 5.183514 6.403972 7.293470 29 H 4.740736 6.023412 6.147164 7.249336 8.124740 30 H 4.204960 5.133847 4.950948 6.535074 7.269881 31 H 4.217955 5.256395 5.469766 6.636307 7.641709 32 O 3.030147 4.536994 5.188470 5.437800 6.534551 33 C 3.402089 4.979463 5.661414 5.541903 6.525117 34 C 3.788861 5.301372 5.650995 5.940486 6.678323 35 O 3.027551 4.400439 4.528548 5.299894 5.983057 36 H 4.107367 5.520429 5.826454 5.918122 6.487824 37 H 4.772509 6.285109 6.569953 7.011160 7.749606 38 H 2.962737 4.458609 5.279343 4.754883 5.739513 39 H 4.408657 5.970461 6.719554 6.464009 7.487910 40 H 2.120726 2.663619 2.431323 4.089520 4.769075 41 H 2.160305 2.845203 3.270121 4.274940 5.338821 42 H 1.095308 2.242424 3.353460 2.781085 4.033983 43 H 1.092635 2.149424 2.662680 2.643316 3.391633 6 7 8 9 10 6 C 0.000000 7 C 1.392805 0.000000 8 C 2.400465 1.392805 0.000000 9 C 2.770262 2.415787 1.393407 0.000000 10 H 3.853940 3.387047 2.135338 1.083959 0.000000 11 H 3.388050 2.152026 1.086214 2.150724 2.451022 12 H 2.158203 1.085491 2.155638 3.401168 4.281692 13 H 1.086495 2.150232 3.387050 3.856731 4.940427 14 H 2.183183 3.418343 3.856107 3.351562 4.249108 15 C 4.763334 5.121634 4.440482 3.143429 3.027267 16 C 5.275424 5.820446 5.358477 4.210066 4.252082 17 H 5.047689 5.831176 5.612559 4.547881 4.810915 18 C 6.392149 6.802370 6.252350 5.171706 5.051188 19 C 7.019968 7.179049 6.393351 5.312388 4.923203 20 C 6.658571 6.640696 5.658470 4.521161 3.915764 21 C 5.580106 5.615671 4.638610 3.367439 2.802534 22 H 5.647829 5.505409 4.369037 3.113575 2.292698 23 H 7.417233 7.233830 6.125283 5.067488 4.291575 24 H 7.984550 8.094534 7.297978 6.286473 5.854851 25 H 6.986021 7.497052 7.082101 6.079131 6.051581 26 C 6.104783 6.569484 5.910686 4.593731 4.382639 27 C 7.191686 7.558878 6.846510 5.612902 5.297958 28 C 8.533104 8.981495 8.279473 6.996140 6.644997 29 H 9.307468 9.706628 8.990627 7.761519 7.382173 30 H 8.561209 9.168182 8.602443 7.318019 7.100358 31 H 8.905338 9.290003 8.486599 7.150789 6.681848 32 O 7.562412 7.668125 6.756948 5.587050 5.047676 33 C 7.369640 7.372318 6.514571 5.546548 5.094506 34 C 7.558153 7.781401 7.156639 6.223586 6.000417 35 O 7.037481 7.470916 6.936346 5.865150 5.742119 36 H 7.222492 7.437650 6.943055 6.178398 6.094923 37 H 8.646893 8.879121 8.242406 7.298842 7.027078 38 H 6.470876 6.369365 5.491664 4.613651 4.192632 39 H 8.257113 8.134004 7.198595 6.307806 5.751303 40 H 6.100332 6.781388 6.324466 5.050853 5.039753 41 H 6.622627 7.021914 6.253009 4.873343 4.506080 42 H 5.014372 5.060290 4.123668 2.856819 2.414007 43 H 4.435879 4.844767 4.347944 3.276658 3.405498 11 12 13 14 15 11 H 0.000000 12 H 2.484142 0.000000 13 H 4.288892 2.485136 0.000000 14 H 4.942040 4.326796 2.526305 0.000000 15 C 5.148900 6.173004 5.643791 3.739909 0.000000 16 C 6.120015 6.829475 5.993145 4.008900 1.397149 17 H 6.495801 6.828531 5.610383 3.470417 2.109612 18 C 6.877823 7.751873 7.107335 5.308633 2.432219 19 C 6.826311 8.099655 7.852943 6.216236 2.825649 20 C 5.983302 7.571941 7.606119 6.055452 2.436611 21 C 5.082177 6.609237 6.561394 4.943041 1.398877 22 H 4.674787 6.469332 6.690844 5.242292 2.158471 23 H 6.274360 8.110061 8.406741 6.993330 3.414023 24 H 7.653433 8.968434 8.796765 7.236271 3.911025 25 H 7.740533 8.407425 7.586776 5.810520 3.410731 26 C 6.598404 7.626062 6.908731 4.750133 3.144037 27 C 7.422351 8.563860 7.985578 5.977679 4.585695 28 C 8.866934 10.008403 9.288235 7.111256 5.470082 29 H 9.523076 10.700157 10.053554 7.970442 6.481408 30 H 9.292507 10.208276 9.226006 6.927815 5.588061 31 H 9.022072 10.334709 9.718400 7.508136 5.321289 32 O 7.133820 8.619013 8.456690 6.709453 4.974546 33 C 6.818117 8.227268 8.228164 6.796006 5.701393 34 C 7.610779 8.632168 8.275348 6.752960 6.284640 35 O 7.553080 8.409957 7.719070 5.881861 5.404741 36 H 7.398645 8.208120 7.861609 6.587707 6.685783 37 H 8.667460 9.721356 9.345193 7.775895 7.188932 38 H 5.760798 7.191688 7.356376 6.139567 5.254602 39 H 7.365159 8.932126 9.136634 7.823568 6.574388 40 H 7.131736 7.841540 6.775900 4.435083 3.399994 41 H 6.879430 8.092407 7.474136 5.283467 2.833314 42 H 4.626766 6.059914 5.996977 4.441592 2.807700 43 H 5.093810 5.835879 5.228258 3.529368 3.490361 16 17 18 19 20 16 C 0.000000 17 H 1.084217 0.000000 18 C 1.390409 2.175445 0.000000 19 C 2.415968 3.413860 1.394028 0.000000 20 C 2.770487 3.853321 2.399015 1.390981 0.000000 21 C 2.389624 3.352325 2.769184 2.416015 1.394827 22 H 3.381758 4.253209 3.852589 3.385147 2.134108 23 H 3.856414 4.938840 3.387151 2.150616 1.086083 24 H 3.402130 4.320545 2.159365 1.085377 2.154515 25 H 2.148578 2.515185 1.086360 2.151270 3.385511 26 C 4.051539 4.233599 5.070568 5.345144 4.680901 27 C 5.546366 5.748234 6.484424 6.609731 5.813891 28 C 6.195026 6.369892 6.963523 7.080436 6.437675 29 H 7.265219 7.442914 8.031815 8.090249 7.377806 30 H 6.116614 6.122669 6.926523 7.236467 6.778947 31 H 5.981201 6.294686 6.553026 6.521562 5.898145 32 O 6.120486 6.527472 6.932005 6.780729 5.753037 33 C 6.950479 7.290554 7.885581 7.772984 6.672059 34 C 7.405914 7.536771 8.471980 8.579342 7.627675 35 O 6.374354 6.399324 7.475447 7.741914 6.959046 36 H 7.822345 7.873909 8.978110 9.159768 8.210012 37 H 8.264105 8.398012 9.273980 9.344819 8.402473 38 H 6.577390 6.931096 7.558850 7.455306 6.315072 39 H 7.848080 8.263054 8.694809 8.448073 7.271757 40 H 4.001594 3.911084 5.105367 5.638757 5.217791 41 H 3.634158 4.015821 4.417800 4.542460 3.907819 42 H 4.163770 4.612036 5.148979 5.136417 4.106552 43 H 4.600696 4.638358 5.852850 6.217303 5.446926 21 22 23 24 25 21 C 0.000000 22 H 1.083819 0.000000 23 H 2.151039 2.447340 0.000000 24 H 3.401772 4.279637 2.483680 0.000000 25 H 3.855506 4.938919 4.288170 2.486550 0.000000 26 C 3.560128 3.438369 5.299632 6.323190 5.911354 27 C 4.755886 4.386473 6.241128 7.524816 7.333335 28 C 5.610729 5.383791 6.824023 7.881639 7.698319 29 H 6.548544 6.210520 7.678254 8.870086 8.779806 30 H 5.960415 5.903227 7.295552 8.044277 7.546257 31 H 5.271364 5.094111 6.191951 7.225970 7.280581 32 O 4.756807 4.105686 5.945049 7.639685 7.883865 33 C 5.545055 4.763455 6.853535 8.681830 8.867508 34 C 6.430696 5.810121 7.962037 9.536106 9.369880 35 O 5.767293 5.359243 7.444269 8.716099 8.296959 36 H 6.932296 6.300716 8.587685 10.158372 9.871737 37 H 7.281956 6.663231 8.681344 10.258838 10.149940 38 H 5.106180 4.266301 6.521848 8.400183 8.570253 39 H 6.245354 5.374787 7.306127 9.295864 9.699564 40 H 4.149487 4.247853 5.969988 6.618352 5.799824 41 H 3.006309 3.019805 4.485274 5.450700 5.269227 42 H 2.777200 2.151036 4.554815 6.142512 6.167191 43 H 4.071377 3.745883 6.086596 7.284555 6.730792 26 27 28 29 30 26 C 0.000000 27 C 1.523504 0.000000 28 C 2.530363 1.525373 0.000000 29 H 3.473609 2.161207 1.092142 0.000000 30 H 2.742955 2.156232 1.091086 1.779274 0.000000 31 H 2.809886 2.158465 1.091555 1.774863 1.774396 32 O 2.470341 1.448212 2.391934 2.640180 3.346684 33 C 3.326153 2.325866 3.451135 3.439478 4.297858 34 C 3.500996 2.322486 3.256108 3.078837 3.834417 35 O 2.426014 1.440740 2.424471 2.635457 2.729423 36 H 4.132983 3.209208 4.243789 4.097522 4.686713 37 H 4.250429 2.856813 3.305209 2.766398 3.899928 38 H 3.385594 2.845746 4.208558 4.383767 4.965779 39 H 4.310298 3.217141 4.073477 3.839594 5.019816 40 H 1.093513 2.144131 2.781179 3.752149 2.546160 41 H 1.095020 2.122419 2.677843 3.701344 2.956347 42 H 2.168412 2.885982 4.261565 4.976343 4.772537 43 H 2.149439 2.813731 4.243392 4.911196 4.458428 31 32 33 34 35 31 H 0.000000 32 O 2.635312 0.000000 33 C 3.938282 1.419712 0.000000 34 C 4.094857 2.297106 1.521869 0.000000 35 O 3.367328 2.298780 2.298941 1.416298 0.000000 36 H 5.125090 3.242489 2.201734 1.091830 2.043741 37 H 4.154765 2.772622 2.176709 1.099768 2.083479 38 H 4.650449 2.080989 1.095493 2.174194 2.770333 39 H 4.442185 2.047605 1.092433 2.200602 3.242230 40 H 3.198133 3.396445 4.155866 3.977941 2.663663 41 H 2.509320 2.755555 3.897950 4.320665 3.348134 42 H 4.409632 2.769952 3.062242 3.868952 3.461839 43 H 4.767496 3.316575 3.275326 3.354701 2.690403 36 37 38 39 40 36 H 0.000000 37 H 1.785876 0.000000 38 H 2.427322 3.063363 0.000000 39 H 2.795680 2.424138 1.787701 0.000000 40 H 4.502362 4.669819 4.241553 5.177839 0.000000 41 H 5.066592 4.962688 4.003862 4.743718 1.757197 42 H 4.225476 4.842157 2.463444 3.917915 3.043006 43 H 3.408142 4.411088 2.746350 4.325914 2.482078 41 42 43 41 H 0.000000 42 H 2.503439 0.000000 43 H 3.058657 1.766226 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.663850 0.348308 -0.114489 2 6 0 0.758952 0.033637 -0.731592 3 8 0 0.706305 -0.007049 -2.063545 4 6 0 1.718477 1.175804 -0.214503 5 6 0 2.348262 1.951375 -1.187872 6 6 0 3.193952 3.001570 -0.840913 7 6 0 3.427635 3.304225 0.498377 8 6 0 2.805542 2.539704 1.482457 9 6 0 1.963371 1.488280 1.126311 10 1 0 1.502967 0.903781 1.914572 11 1 0 2.979798 2.760014 2.531722 12 1 0 4.085596 4.122589 0.773438 13 1 0 3.673420 3.589584 -1.618615 14 1 0 2.128983 1.681554 -2.215572 15 6 0 1.310503 -1.316192 -0.134580 16 6 0 2.024536 -2.139877 -1.008494 17 1 0 2.112969 -1.783793 -2.028745 18 6 0 2.557830 -3.353904 -0.590199 19 6 0 2.369191 -3.792930 0.719375 20 6 0 1.642319 -2.996701 1.598297 21 6 0 1.124761 -1.772709 1.174598 22 1 0 0.554037 -1.183077 1.882605 23 1 0 1.471157 -3.329664 2.617814 24 1 0 2.774018 -4.745203 1.046996 25 1 0 3.115034 -3.969508 -1.290725 26 6 0 -1.714232 -0.623033 -0.640030 27 6 0 -3.162328 -0.315586 -0.280087 28 6 0 -4.120907 -1.391939 -0.779440 29 1 0 -5.153184 -1.106753 -0.565324 30 1 0 -4.001766 -1.524556 -1.855863 31 1 0 -3.909110 -2.340747 -0.283054 32 8 0 -3.363404 -0.196972 1.149184 33 6 0 -3.564122 1.173486 1.460855 34 6 0 -4.183874 1.718313 0.182123 35 8 0 -3.541412 0.961754 -0.828202 36 1 0 -3.974962 2.775669 0.007634 37 1 0 -5.271833 1.558278 0.167130 38 1 0 -2.612856 1.668728 1.684310 39 1 0 -4.223598 1.238274 2.329362 40 1 0 -1.616214 -0.643667 -1.728945 41 1 0 -1.500751 -1.636122 -0.283455 42 1 0 -0.653553 0.351642 0.980765 43 1 0 -0.908160 1.360136 -0.446704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379401 0.2075848 0.1553713 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.3473672297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.74D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000360 -0.000047 0.000380 Ang= 0.06 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. SCF Done: E(RB3LYP) = -962.629752332 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0042 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 0.000063986 -0.000058001 -0.000039414 2 6 -0.000104711 0.000093611 -0.000048977 3 8 0.000027820 -0.000011510 0.000008694 4 6 0.000077348 -0.000015375 0.000034277 5 6 0.000021746 -0.000060738 -0.000034653 6 6 0.000026567 0.000019585 0.000014145 7 6 -0.000022800 0.000014519 0.000005013 8 6 -0.000030194 -0.000005009 -0.000003661 9 6 -0.000020971 -0.000011174 -0.000030881 10 1 0.000019072 0.000014732 0.000008735 11 1 0.000008739 0.000009291 0.000001240 12 1 0.000003988 -0.000004726 -0.000003262 13 1 -0.000009542 -0.000008189 0.000001103 14 1 -0.000014404 0.000027237 -0.000000762 15 6 -0.000064529 -0.000093498 0.000022076 16 6 0.000026856 0.000071253 -0.000016908 17 1 -0.000005496 -0.000038713 0.000012129 18 6 0.000073294 -0.000006465 0.000029640 19 6 -0.000089796 -0.000005620 -0.000029320 20 6 -0.000033843 -0.000069679 0.000049190 21 6 0.000104056 0.000076622 -0.000031924 22 1 -0.000005418 -0.000001994 0.000026091 23 1 0.000014066 -0.000003205 -0.000008665 24 1 0.000018443 -0.000002295 -0.000011866 25 1 -0.000016807 0.000018008 0.000008374 26 6 -0.000046043 0.000053263 0.000002948 27 6 -0.000038247 0.000000073 0.000059731 28 6 -0.000010373 -0.000009411 0.000009548 29 1 0.000001236 0.000003371 0.000006934 30 1 -0.000011946 0.000005197 -0.000005792 31 1 0.000011549 0.000008340 0.000002183 32 8 0.000022277 0.000008005 -0.000026439 33 6 -0.000002071 -0.000007196 0.000008162 34 6 -0.000002057 0.000006464 0.000005878 35 8 0.000034442 -0.000032936 -0.000048774 36 1 -0.000022652 -0.000009213 0.000001620 37 1 0.000002444 0.000018212 0.000005815 38 1 0.000003254 0.000001468 -0.000007010 39 1 0.000003937 0.000002206 0.000007981 40 1 -0.000020408 -0.000004860 -0.000012375 41 1 -0.000000428 0.000001215 0.000019532 42 1 0.000013906 -0.000008494 -0.000003766 43 1 -0.000006290 0.000015628 0.000013412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104711 RMS 0.000032442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091242 RMS 0.000015114 Search for a local minimum. Step number 12 out of a maximum of 252 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 7 8 9 10 11 12 DE= -1.11D-06 DEPred=-1.40D-06 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 3.7562D+00 7.3806D-02 Trust test= 7.93D-01 RLast= 2.46D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00241 0.00259 0.00316 0.00491 Eigenvalues --- 0.00578 0.00981 0.01142 0.01905 0.01958 Eigenvalues --- 0.02553 0.02703 0.02828 0.02838 0.02846 Eigenvalues --- 0.02848 0.02849 0.02855 0.02859 0.02861 Eigenvalues --- 0.02863 0.02866 0.02869 0.02874 0.02888 Eigenvalues --- 0.02909 0.03189 0.03696 0.04606 0.04786 Eigenvalues --- 0.04878 0.04958 0.05118 0.05611 0.05645 Eigenvalues --- 0.05704 0.06122 0.06447 0.07815 0.07881 Eigenvalues --- 0.08039 0.08937 0.09106 0.10249 0.10447 Eigenvalues --- 0.11003 0.11144 0.12009 0.12176 0.12539 Eigenvalues --- 0.14689 0.15333 0.15898 0.15957 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16020 0.16028 0.16074 0.18398 Eigenvalues --- 0.19077 0.19423 0.21618 0.21994 0.22001 Eigenvalues --- 0.22006 0.22055 0.22161 0.22970 0.23309 Eigenvalues --- 0.23777 0.25413 0.26716 0.27614 0.28366 Eigenvalues --- 0.28410 0.28690 0.29907 0.31522 0.31698 Eigenvalues --- 0.31885 0.31908 0.31962 0.32043 0.32090 Eigenvalues --- 0.32115 0.32164 0.32221 0.32255 0.32546 Eigenvalues --- 0.32654 0.33125 0.33162 0.33175 0.33197 Eigenvalues --- 0.33268 0.33279 0.33373 0.33420 0.34097 Eigenvalues --- 0.34447 0.37798 0.39035 0.41974 0.42688 Eigenvalues --- 0.43357 0.50190 0.50457 0.50777 0.51171 Eigenvalues --- 0.54806 0.56128 0.56534 0.56634 0.56737 Eigenvalues --- 0.56893 0.57097 0.58980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.54870832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12824 0.23010 -0.37959 0.02062 -0.01226 RFO-DIIS coefs: 0.00748 0.00323 0.00287 -0.00069 Iteration 1 RMS(Cart)= 0.00172368 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99043 -0.00000 0.00057 -0.00033 0.00024 2.99066 R2 2.88020 -0.00009 0.00021 -0.00040 -0.00020 2.88001 R3 2.06983 -0.00001 -0.00008 0.00002 -0.00006 2.06977 R4 2.06478 0.00001 0.00001 0.00003 0.00003 2.06482 R5 2.52016 0.00003 -0.00061 0.00067 0.00006 2.52023 R6 2.98350 -0.00005 -0.00021 -0.00019 -0.00040 2.98311 R7 2.97754 0.00005 0.00039 -0.00007 0.00031 2.97786 R8 2.63587 -0.00003 0.00007 -0.00008 -0.00001 2.63586 R9 2.64251 0.00002 -0.00006 0.00005 -0.00001 2.64250 R10 2.63105 0.00002 -0.00013 0.00007 -0.00006 2.63099 R11 2.05020 -0.00002 0.00005 -0.00009 -0.00003 2.05017 R12 2.63202 0.00002 -0.00000 0.00004 0.00004 2.63206 R13 2.05318 -0.00001 0.00004 -0.00004 -0.00001 2.05317 R14 2.63202 0.00001 -0.00008 0.00003 -0.00005 2.63197 R15 2.05128 -0.00001 0.00003 -0.00003 -0.00001 2.05128 R16 2.63316 0.00002 -0.00002 0.00004 0.00002 2.63318 R17 2.05265 -0.00001 0.00003 -0.00004 -0.00000 2.05264 R18 2.04838 -0.00002 0.00005 -0.00008 -0.00003 2.04835 R19 2.64023 0.00001 -0.00005 -0.00002 -0.00007 2.64016 R20 2.64349 -0.00006 0.00007 -0.00012 -0.00005 2.64344 R21 2.04887 -0.00002 0.00003 -0.00006 -0.00003 2.04884 R22 2.62749 0.00002 -0.00000 0.00006 0.00006 2.62755 R23 2.63433 0.00007 -0.00015 0.00014 -0.00001 2.63432 R24 2.05292 -0.00001 0.00003 -0.00004 -0.00000 2.05292 R25 2.62857 -0.00003 0.00006 -0.00005 0.00001 2.62858 R26 2.05107 -0.00001 0.00003 -0.00004 -0.00001 2.05105 R27 2.63584 0.00007 -0.00018 0.00015 -0.00003 2.63581 R28 2.05240 -0.00000 0.00003 -0.00003 0.00001 2.05241 R29 2.04812 -0.00002 0.00002 -0.00006 -0.00004 2.04808 R30 2.87901 -0.00002 -0.00000 -0.00005 -0.00006 2.87895 R31 2.06644 -0.00002 0.00008 -0.00011 -0.00003 2.06641 R32 2.06929 0.00000 0.00001 0.00001 0.00002 2.06930 R33 2.88254 -0.00002 0.00004 -0.00008 -0.00004 2.88250 R34 2.73672 -0.00000 -0.00006 -0.00008 -0.00013 2.73659 R35 2.72260 0.00001 0.00017 -0.00002 0.00014 2.72275 R36 2.06385 -0.00001 0.00001 -0.00002 -0.00001 2.06384 R37 2.06185 -0.00001 0.00004 -0.00006 -0.00002 2.06183 R38 2.06274 -0.00001 0.00005 -0.00006 -0.00001 2.06273 R39 2.68287 -0.00000 0.00012 -0.00007 0.00005 2.68292 R40 2.87592 -0.00001 0.00000 -0.00004 -0.00003 2.87588 R41 2.07018 -0.00001 -0.00000 -0.00002 -0.00002 2.07016 R42 2.06440 -0.00001 0.00001 -0.00004 -0.00003 2.06437 R43 2.67641 -0.00000 -0.00001 0.00003 0.00001 2.67643 R44 2.06326 -0.00001 0.00007 -0.00006 0.00001 2.06327 R45 2.07826 -0.00001 0.00004 -0.00004 -0.00001 2.07825 A1 1.93739 -0.00002 -0.00021 0.00005 -0.00016 1.93723 A2 1.96286 0.00002 -0.00033 0.00028 -0.00005 1.96281 A3 1.84067 -0.00001 0.00013 -0.00020 -0.00007 1.84060 A4 1.93180 -0.00001 0.00040 -0.00036 0.00004 1.93184 A5 1.90841 0.00002 -0.00012 0.00029 0.00017 1.90858 A6 1.87897 -0.00000 0.00013 -0.00004 0.00009 1.87906 A7 1.93912 0.00000 0.00007 -0.00008 -0.00001 1.93910 A8 1.84924 0.00000 0.00013 0.00015 0.00028 1.84952 A9 1.91487 0.00000 -0.00015 0.00013 -0.00002 1.91485 A10 1.95323 -0.00001 0.00010 -0.00011 -0.00002 1.95321 A11 1.94562 -0.00002 -0.00009 -0.00023 -0.00031 1.94531 A12 1.85763 0.00003 -0.00006 0.00018 0.00012 1.85775 A13 2.03544 -0.00000 0.00010 0.00003 0.00012 2.03556 A14 2.19215 -0.00000 -0.00003 -0.00007 -0.00010 2.19205 A15 2.05533 0.00000 -0.00006 0.00004 -0.00002 2.05531 A16 2.11736 -0.00000 0.00005 -0.00005 0.00000 2.11737 A17 2.01694 0.00002 -0.00002 0.00016 0.00015 2.01709 A18 2.14887 -0.00002 -0.00004 -0.00011 -0.00015 2.14872 A19 2.10069 0.00000 -0.00002 0.00003 0.00002 2.10071 A20 2.09197 0.00000 0.00004 -0.00002 0.00002 2.09199 A21 2.09053 -0.00000 -0.00002 -0.00001 -0.00003 2.09049 A22 2.07737 -0.00000 -0.00002 0.00001 -0.00000 2.07737 A23 2.10503 -0.00000 -0.00002 0.00000 -0.00002 2.10501 A24 2.10078 0.00000 0.00004 -0.00001 0.00002 2.10081 A25 2.09850 -0.00001 0.00004 -0.00006 -0.00002 2.09848 A26 2.09385 -0.00000 0.00002 -0.00003 -0.00001 2.09384 A27 2.09082 0.00001 -0.00006 0.00010 0.00004 2.09086 A28 2.11711 0.00000 -0.00000 0.00003 0.00003 2.11714 A29 2.09717 -0.00001 0.00004 -0.00008 -0.00004 2.09713 A30 2.06886 0.00001 -0.00003 0.00005 0.00001 2.06888 A31 2.03415 0.00000 -0.00008 0.00015 0.00006 2.03421 A32 2.19901 -0.00002 0.00019 -0.00025 -0.00006 2.19895 A33 2.04975 0.00001 -0.00012 0.00011 -0.00001 2.04974 A34 2.02268 0.00004 0.00028 0.00011 0.00039 2.02307 A35 2.12070 -0.00001 0.00011 -0.00011 -0.00000 2.12070 A36 2.13954 -0.00003 -0.00038 -0.00001 -0.00039 2.13915 A37 2.10099 -0.00000 -0.00002 0.00003 0.00001 2.10100 A38 2.09153 -0.00000 -0.00007 0.00001 -0.00007 2.09146 A39 2.09061 0.00000 0.00009 -0.00004 0.00006 2.09066 A40 2.07605 -0.00001 -0.00005 0.00000 -0.00004 2.07601 A41 2.10529 0.00000 0.00010 -0.00004 0.00007 2.10535 A42 2.10180 0.00001 -0.00006 0.00003 -0.00003 2.10177 A43 2.09934 -0.00001 0.00006 -0.00006 0.00000 2.09934 A44 2.09441 0.00001 -0.00008 0.00007 -0.00001 2.09439 A45 2.08943 -0.00000 0.00001 -0.00000 0.00001 2.08944 A46 2.11928 0.00001 0.00003 0.00002 0.00004 2.11932 A47 2.09872 -0.00000 -0.00003 0.00001 -0.00002 2.09870 A48 2.06503 -0.00001 0.00001 -0.00002 -0.00001 2.06502 A49 2.03195 0.00001 0.00024 -0.00004 0.00020 2.03215 A50 1.86880 -0.00000 -0.00016 -0.00004 -0.00020 1.86860 A51 1.92089 -0.00001 -0.00001 -0.00004 -0.00005 1.92084 A52 1.90104 -0.00001 0.00022 -0.00021 0.00001 1.90105 A53 1.87033 0.00001 -0.00027 0.00032 0.00006 1.87039 A54 1.86432 -0.00000 -0.00004 0.00001 -0.00003 1.86429 A55 1.95797 -0.00001 -0.00006 -0.00006 -0.00012 1.95785 A56 1.96240 0.00001 -0.00010 0.00027 0.00017 1.96257 A57 1.91678 0.00000 0.00023 -0.00013 0.00010 1.91688 A58 1.86881 0.00000 0.00007 -0.00002 0.00004 1.86886 A59 1.91316 -0.00000 -0.00011 -0.00007 -0.00018 1.91298 A60 1.84037 -0.00001 -0.00003 0.00001 -0.00002 1.84035 A61 1.92361 -0.00000 -0.00010 0.00005 -0.00006 1.92355 A62 1.91783 -0.00001 0.00007 -0.00015 -0.00008 1.91776 A63 1.92043 0.00001 -0.00001 0.00011 0.00009 1.92052 A64 1.90537 0.00000 0.00007 -0.00006 0.00001 1.90538 A65 1.89781 0.00000 -0.00000 0.00006 0.00006 1.89787 A66 1.89843 -0.00000 -0.00002 -0.00001 -0.00002 1.89840 A67 1.89162 0.00000 -0.00009 0.00001 -0.00008 1.89155 A68 1.79127 0.00001 -0.00009 0.00010 0.00001 1.79128 A69 1.93735 -0.00000 0.00000 -0.00001 -0.00000 1.93735 A70 1.89350 0.00000 -0.00014 0.00009 -0.00005 1.89345 A71 1.94246 -0.00000 0.00006 -0.00006 0.00000 1.94246 A72 1.98334 -0.00001 0.00006 -0.00004 0.00002 1.98336 A73 1.91264 0.00000 0.00008 -0.00006 0.00002 1.91266 A74 1.79612 -0.00000 0.00011 0.00005 0.00016 1.79629 A75 1.98565 -0.00001 0.00002 -0.00018 -0.00016 1.98549 A76 1.94144 0.00001 -0.00002 0.00005 0.00003 1.94148 A77 1.89285 0.00001 0.00001 0.00006 0.00006 1.89291 A78 1.94045 -0.00000 -0.00012 0.00006 -0.00006 1.94039 A79 1.90501 -0.00000 0.00000 -0.00003 -0.00003 1.90498 A80 1.89818 0.00001 0.00011 0.00012 0.00022 1.89840 D1 0.93085 0.00001 -0.00057 0.00037 -0.00020 0.93065 D2 3.05595 -0.00000 -0.00033 0.00027 -0.00005 3.05589 D3 -1.22849 0.00003 -0.00040 0.00062 0.00022 -1.22827 D4 3.10593 -0.00001 -0.00045 0.00014 -0.00032 3.10561 D5 -1.05216 -0.00002 -0.00021 0.00004 -0.00017 -1.05233 D6 0.94659 0.00002 -0.00029 0.00039 0.00011 0.94669 D7 -1.13417 -0.00001 -0.00039 0.00011 -0.00028 -1.13445 D8 0.99093 -0.00002 -0.00015 0.00002 -0.00013 0.99079 D9 2.98967 0.00002 -0.00023 0.00037 0.00014 2.98981 D10 -2.99745 0.00001 0.00040 0.00038 0.00078 -2.99667 D11 -0.86638 0.00001 0.00072 0.00004 0.00077 -0.86562 D12 1.15375 -0.00000 0.00058 0.00001 0.00059 1.15434 D13 1.09320 0.00001 0.00069 0.00025 0.00094 1.09414 D14 -3.05892 0.00000 0.00101 -0.00008 0.00093 -3.05799 D15 -1.03879 -0.00001 0.00087 -0.00012 0.00076 -1.03804 D16 -0.97387 0.00000 0.00036 0.00034 0.00070 -0.97317 D17 1.15719 -0.00000 0.00069 0.00000 0.00069 1.15788 D18 -3.10586 -0.00001 0.00055 -0.00003 0.00052 -3.10535 D19 -2.11409 0.00000 -0.00297 0.00043 -0.00254 -2.11663 D20 1.00227 -0.00000 -0.00286 0.00031 -0.00254 0.99973 D21 0.00194 -0.00000 -0.00274 0.00035 -0.00239 -0.00045 D22 3.11830 -0.00000 -0.00263 0.00024 -0.00239 3.11591 D23 2.13142 -0.00002 -0.00283 0.00012 -0.00271 2.12871 D24 -1.03540 -0.00002 -0.00272 0.00001 -0.00271 -1.03811 D25 2.49057 -0.00000 0.00094 0.00005 0.00098 2.49156 D26 -0.62497 0.00000 0.00143 -0.00005 0.00138 -0.62359 D27 0.33505 0.00001 0.00101 0.00022 0.00123 0.33628 D28 -2.78050 0.00002 0.00150 0.00012 0.00163 -2.77887 D29 -1.79925 0.00002 0.00098 0.00038 0.00136 -1.79788 D30 1.36839 0.00002 0.00148 0.00029 0.00176 1.37015 D31 3.11933 0.00001 0.00025 0.00016 0.00041 3.11974 D32 -0.01749 0.00000 0.00057 0.00003 0.00060 -0.01689 D33 0.00092 0.00001 0.00014 0.00027 0.00041 0.00133 D34 -3.13590 0.00001 0.00047 0.00013 0.00060 -3.13530 D35 -3.11410 -0.00000 -0.00018 -0.00011 -0.00029 -3.11439 D36 0.03754 -0.00001 -0.00031 -0.00011 -0.00042 0.03712 D37 0.00200 -0.00001 -0.00006 -0.00022 -0.00028 0.00172 D38 -3.12954 -0.00001 -0.00019 -0.00023 -0.00042 -3.12996 D39 -0.00308 -0.00000 -0.00012 -0.00013 -0.00025 -0.00333 D40 3.14009 -0.00001 0.00003 -0.00026 -0.00023 3.13987 D41 3.13337 -0.00000 -0.00047 0.00002 -0.00045 3.13293 D42 -0.00664 -0.00000 -0.00032 -0.00011 -0.00043 -0.00707 D43 0.00228 -0.00000 0.00000 -0.00007 -0.00006 0.00221 D44 -3.14076 0.00000 0.00006 0.00003 0.00009 -3.14066 D45 -3.14089 0.00000 -0.00015 0.00007 -0.00008 -3.14098 D46 -0.00074 0.00000 -0.00009 0.00016 0.00008 -0.00066 D47 0.00060 0.00000 0.00008 0.00011 0.00019 0.00079 D48 3.13771 0.00001 0.00007 0.00022 0.00029 3.13800 D49 -3.13955 0.00000 0.00002 0.00001 0.00003 -3.13952 D50 -0.00245 0.00000 0.00001 0.00012 0.00014 -0.00231 D51 -0.00278 0.00000 -0.00005 0.00003 -0.00001 -0.00280 D52 3.12892 0.00000 0.00008 0.00004 0.00012 3.12903 D53 -3.13990 -0.00000 -0.00004 -0.00008 -0.00012 -3.14001 D54 -0.00820 -0.00000 0.00009 -0.00007 0.00002 -0.00818 D55 -0.02531 -0.00000 0.00109 -0.00056 0.00053 -0.02477 D56 3.14083 0.00000 0.00098 -0.00047 0.00051 3.14134 D57 3.09254 -0.00001 0.00065 -0.00048 0.00017 3.09271 D58 -0.02451 -0.00000 0.00054 -0.00039 0.00015 -0.02436 D59 3.12601 -0.00000 -0.00095 0.00034 -0.00062 3.12539 D60 0.00365 -0.00001 -0.00145 0.00044 -0.00101 0.00264 D61 0.01067 0.00000 -0.00046 0.00024 -0.00022 0.01045 D62 -3.11169 -0.00000 -0.00095 0.00035 -0.00061 -3.11230 D63 0.02054 0.00000 -0.00018 0.00018 -0.00000 0.02053 D64 -3.13337 0.00001 -0.00044 0.00051 0.00007 -3.13330 D65 -3.09485 0.00000 -0.00031 0.00027 -0.00004 -3.09488 D66 0.03443 0.00001 -0.00057 0.00060 0.00003 0.03447 D67 -0.00188 0.00000 -0.00028 0.00020 -0.00008 -0.00196 D68 3.12931 -0.00001 0.00004 -0.00033 -0.00029 3.12902 D69 -3.13117 -0.00001 -0.00002 -0.00013 -0.00015 -3.13132 D70 0.00002 -0.00002 0.00030 -0.00066 -0.00036 -0.00034 D71 -0.01172 -0.00001 0.00036 -0.00035 0.00001 -0.01171 D72 3.12418 -0.00001 0.00060 -0.00057 0.00002 3.12421 D73 3.14026 0.00001 0.00004 0.00018 0.00022 3.14048 D74 -0.00703 0.00000 0.00027 -0.00004 0.00024 -0.00679 D75 0.00725 0.00000 0.00001 0.00013 0.00014 0.00740 D76 3.12997 0.00001 0.00050 0.00003 0.00053 3.13050 D77 -3.12866 0.00001 -0.00022 0.00035 0.00013 -3.12853 D78 -0.00594 0.00001 0.00026 0.00025 0.00051 -0.00543 D79 -3.07953 -0.00000 0.00002 -0.00053 -0.00051 -3.08004 D80 -0.97187 0.00000 -0.00001 -0.00041 -0.00042 -0.97229 D81 1.07145 0.00000 0.00004 -0.00032 -0.00028 1.07118 D82 1.08961 -0.00000 -0.00011 -0.00028 -0.00040 1.08922 D83 -3.08592 0.00000 -0.00014 -0.00016 -0.00030 -3.08622 D84 -1.04259 0.00000 -0.00009 -0.00007 -0.00016 -1.04275 D85 -0.92123 -0.00000 -0.00003 -0.00036 -0.00039 -0.92162 D86 1.18643 0.00000 -0.00006 -0.00023 -0.00030 1.18614 D87 -3.05343 0.00000 -0.00001 -0.00014 -0.00015 -3.05359 D88 -3.07387 0.00001 -0.00053 0.00042 -0.00011 -3.07399 D89 -0.97338 0.00000 -0.00047 0.00028 -0.00019 -0.97357 D90 1.11653 0.00000 -0.00045 0.00024 -0.00021 1.11632 D91 1.04843 -0.00000 -0.00041 0.00013 -0.00029 1.04814 D92 -3.13426 -0.00001 -0.00035 -0.00001 -0.00036 -3.13462 D93 -1.04436 -0.00001 -0.00033 -0.00005 -0.00038 -1.04474 D94 -0.93961 0.00001 -0.00036 0.00016 -0.00020 -0.93981 D95 1.16089 0.00000 -0.00030 0.00002 -0.00027 1.16062 D96 -3.03239 -0.00000 -0.00028 -0.00001 -0.00029 -3.03268 D97 1.87256 -0.00001 -0.00113 -0.00044 -0.00157 1.87100 D98 -2.25246 -0.00001 -0.00122 -0.00035 -0.00157 -2.25403 D99 -0.21577 -0.00001 -0.00133 -0.00044 -0.00176 -0.21754 D100 -2.30748 0.00000 0.00138 0.00046 0.00184 -2.30564 D101 1.81707 0.00001 0.00138 0.00066 0.00204 1.81911 D102 -0.18923 0.00002 0.00137 0.00071 0.00208 -0.18715 D103 0.50066 0.00001 0.00079 0.00003 0.00082 0.50148 D104 -1.57616 0.00001 0.00077 0.00005 0.00082 -1.57534 D105 2.60454 0.00000 0.00076 0.00007 0.00083 2.60537 D106 -0.59954 0.00001 0.00005 0.00042 0.00047 -0.59907 D107 -2.64357 0.00000 -0.00004 0.00041 0.00037 -2.64320 D108 1.47962 0.00001 -0.00004 0.00055 0.00051 1.48013 D109 1.47370 0.00001 0.00003 0.00044 0.00047 1.47417 D110 -0.57034 0.00000 -0.00005 0.00043 0.00038 -0.56996 D111 -2.73033 0.00001 -0.00006 0.00057 0.00052 -2.72982 D112 -2.64029 0.00000 0.00023 0.00028 0.00052 -2.63977 D113 1.59886 -0.00000 0.00015 0.00027 0.00042 1.59928 D114 -0.56113 0.00000 0.00015 0.00041 0.00056 -0.56057 D115 0.48607 -0.00001 -0.00087 -0.00071 -0.00158 0.48449 D116 2.59485 -0.00003 -0.00078 -0.00087 -0.00165 2.59320 D117 -1.59378 -0.00002 -0.00085 -0.00083 -0.00168 -1.59546 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008101 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-4.003317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462756 0.477327 0.163296 2 6 0 0.386571 0.435633 1.743503 3 8 0 1.602451 0.518245 2.285190 4 6 0 -0.530348 1.649085 2.166285 5 6 0 0.040316 2.598126 3.014360 6 6 0 -0.671938 3.720816 3.427463 7 6 0 -1.980334 3.922996 2.994813 8 6 0 -2.564147 2.985125 2.146644 9 6 0 -1.845250 1.862514 1.741000 10 1 0 -2.330421 1.144237 1.090141 11 1 0 -3.584773 3.125847 1.802589 12 1 0 -2.539037 4.797321 3.313702 13 1 0 -0.204746 4.444386 4.089762 14 1 0 1.063151 2.400573 3.317337 15 6 0 -0.362610 -0.871553 2.205223 16 6 0 0.118365 -1.491826 3.361013 17 1 0 0.982344 -1.027756 3.823257 18 6 0 -0.465643 -2.650587 3.860542 19 6 0 -1.541461 -3.239832 3.198193 20 6 0 -2.020565 -2.648851 2.033701 21 6 0 -1.439054 -1.477451 1.548768 22 1 0 -1.830724 -1.049941 0.633098 23 1 0 -2.847448 -3.102405 1.495058 24 1 0 -1.992935 -4.150793 3.578133 25 1 0 -0.074342 -3.105968 4.765908 26 6 0 1.424117 -0.580611 -0.365132 27 6 0 1.742935 -0.524297 -1.853809 28 6 0 2.642849 -1.674618 -2.293821 29 1 0 2.906522 -1.565429 -3.348010 30 1 0 3.555042 -1.681925 -1.695245 31 1 0 2.126201 -2.626564 -2.158333 32 8 0 0.552430 -0.576989 -2.676631 33 6 0 0.331217 0.712918 -3.226960 34 6 0 1.738923 1.285171 -3.310153 35 8 0 2.373581 0.731635 -2.171413 36 1 0 1.776676 2.373552 -3.232036 37 1 0 2.242020 0.972357 -4.236717 38 1 0 -0.305264 1.316058 -2.570307 39 1 0 -0.152381 0.596289 -4.199538 40 1 0 2.354379 -0.480156 0.200784 41 1 0 1.032676 -1.581695 -0.156105 42 1 0 -0.521563 0.374611 -0.305948 43 1 0 0.845765 1.470392 -0.083718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582591 0.000000 3 O 2.408944 1.333647 0.000000 4 C 2.524131 1.578592 2.416976 0.000000 5 C 3.578381 2.532064 2.701456 1.394836 0.000000 6 C 4.739466 3.840389 4.090733 2.429544 1.392261 7 C 5.085156 4.396557 4.993220 2.821274 2.416338 8 C 4.402824 3.920353 4.844093 2.433459 2.772350 9 C 3.120062 2.648966 3.740300 1.398351 2.391219 10 H 3.017557 2.882889 4.157823 2.157132 3.381835 11 H 5.107292 4.797115 5.825787 3.412127 3.858516 12 H 6.131735 5.481700 6.043199 3.906762 3.402811 13 H 5.621410 4.682380 4.683698 3.408737 2.150632 14 H 3.742635 2.606856 2.213443 2.104494 1.084903 15 C 2.582667 1.575815 2.408194 2.526513 3.585488 16 C 3.771148 2.530488 2.720348 3.422503 4.105358 17 H 3.991310 2.611863 2.267223 3.492746 3.832591 18 C 4.931064 3.838343 4.098810 4.621891 5.340506 19 C 5.200458 4.398009 4.984065 5.097911 6.051246 20 C 4.408887 3.923335 4.818712 4.550888 5.721861 21 C 3.059015 2.651551 3.711587 3.313956 4.576770 22 H 2.795230 2.890731 4.120110 3.365469 4.741265 23 H 5.054258 4.799825 5.790943 5.328805 6.568373 24 H 6.253880 5.482993 6.033110 6.145816 7.071057 25 H 5.857688 4.678708 4.701119 5.438429 5.968061 26 C 1.524035 2.560390 2.874629 3.898660 4.841513 27 C 2.590525 3.962555 4.270590 5.104171 6.028890 28 C 3.926970 5.083693 5.182510 6.403806 7.294266 29 H 4.740687 6.023115 6.146156 7.249319 8.125890 30 H 4.204614 5.133055 4.949466 6.534329 7.269974 31 H 4.217955 5.256204 5.468914 6.636320 7.642320 32 O 3.030646 4.537676 5.188617 5.438902 6.536896 33 C 3.400976 4.978499 5.660187 5.541280 6.526309 34 C 3.787620 5.300001 5.649306 5.939141 6.678966 35 O 3.027671 4.400272 4.527856 5.300013 5.984995 36 H 4.104916 5.517600 5.823427 5.915157 6.487130 37 H 4.771892 6.284409 6.568906 7.010165 7.750403 38 H 2.960728 4.456763 5.277474 4.753616 5.740351 39 H 4.407593 5.969591 6.718424 6.463354 7.488980 40 H 2.120475 2.662877 2.430421 4.088827 4.769373 41 H 2.160184 2.845272 3.270215 4.274866 5.339245 42 H 1.095275 2.242472 3.353515 2.781420 4.035366 43 H 1.092653 2.149493 2.662871 2.643507 3.393910 6 7 8 9 10 6 C 0.000000 7 C 1.392826 0.000000 8 C 2.400457 1.392777 0.000000 9 C 2.770217 2.415756 1.393418 0.000000 10 H 3.853881 3.387010 2.135344 1.083943 0.000000 11 H 3.388040 2.151991 1.086211 2.150754 2.451073 12 H 2.158209 1.085488 2.155623 3.401150 4.281678 13 H 1.086491 2.150227 3.387023 3.856682 4.940365 14 H 2.183049 3.418274 3.856101 3.351588 4.249131 15 C 4.762290 5.121346 4.441189 3.144654 3.029703 16 C 5.272630 5.818843 5.358511 4.210917 4.254673 17 H 5.044030 5.828698 5.611759 4.548048 4.812680 18 C 6.389436 6.801159 6.253192 5.173379 5.055018 19 C 7.018494 7.179142 6.395446 5.315039 4.928124 20 C 6.658380 6.641876 5.661264 4.524248 3.920948 21 C 5.580318 5.616837 4.640891 3.370062 2.806800 22 H 5.649016 5.507284 4.371554 3.116096 2.296302 23 H 7.417775 7.235842 6.128854 5.071027 4.297121 24 H 7.983105 8.094843 7.300463 6.289414 5.860149 25 H 6.982373 7.495059 7.082449 6.080460 6.055196 26 C 6.105694 6.569779 5.910139 4.592757 4.380580 27 C 7.193360 7.559780 6.846212 5.612004 5.295571 28 C 8.534144 8.982024 8.279114 6.995293 6.643083 29 H 9.308963 9.707501 8.990383 7.760680 7.380044 30 H 8.561490 9.167997 8.601508 7.316692 7.098186 31 H 8.906173 9.290601 8.486650 7.150458 6.680794 32 O 7.565063 7.670074 6.757640 5.587085 5.045991 33 C 7.371235 7.372809 6.513192 5.544295 5.089961 34 C 7.559106 7.780976 7.154221 6.220431 5.995165 35 O 7.039730 7.472031 6.935776 5.863821 5.738955 36 H 7.222171 7.435694 6.938801 6.173378 6.087748 37 H 8.647822 8.878602 8.240010 7.295976 7.022263 38 H 6.472291 6.369658 5.489805 4.610590 4.186844 39 H 8.258556 8.134315 7.197026 6.305484 5.746722 40 H 6.100673 6.781156 6.323483 5.049480 5.037555 41 H 6.623012 7.021975 6.252650 4.872786 4.504915 42 H 5.015781 5.061034 4.123365 2.855871 2.411090 43 H 4.438042 4.845560 4.347002 3.274892 3.401835 11 12 13 14 15 11 H 0.000000 12 H 2.484121 0.000000 13 H 4.288857 2.485105 0.000000 14 H 4.942032 4.326682 2.526138 0.000000 15 C 5.150112 6.172657 5.642306 3.738502 0.000000 16 C 6.120851 6.827693 5.989497 4.005658 1.397113 17 H 6.495697 6.825782 5.605760 3.466399 2.109819 18 C 6.879777 7.750440 7.103467 5.305327 2.432213 19 C 6.829693 8.099650 7.850408 6.213885 2.825673 20 C 5.987261 7.573156 7.605169 6.054230 2.436600 21 C 5.085164 6.610425 6.561122 4.942463 1.398849 22 H 4.677777 6.471307 6.691783 5.242680 2.158415 23 H 6.279280 8.112229 8.406570 6.992586 3.414009 24 H 7.657414 8.968662 8.794116 7.233814 3.911043 25 H 7.742086 8.405094 7.581690 5.806397 3.410692 26 C 6.597410 7.626439 6.910128 4.751666 3.143846 27 C 7.421406 8.564933 7.987947 5.979775 4.585809 28 C 8.866133 10.009109 9.289840 7.112504 5.469834 29 H 9.522271 10.701267 10.055760 7.972078 6.481287 30 H 9.291204 10.208231 9.226808 6.928368 5.587338 31 H 9.021882 10.335458 9.719585 7.509003 5.321171 32 O 7.133783 8.621165 8.460000 6.712255 4.975597 33 C 6.815685 8.228060 8.230767 6.797920 5.700925 34 C 7.607230 8.632010 8.277513 6.754584 6.283889 35 O 7.551617 8.411308 7.722344 5.884637 5.404802 36 H 7.393141 8.206506 7.862768 6.588181 6.683639 37 H 8.663847 9.720993 9.347294 7.777741 7.189067 38 H 5.757841 7.192392 7.358876 6.141097 5.253057 39 H 7.362439 8.932726 9.139097 7.825367 6.574171 40 H 7.130397 7.841399 6.776753 4.436075 3.398969 41 H 6.878828 8.092499 7.474774 5.284333 2.833195 42 H 4.625849 6.060729 5.998809 4.443426 2.807877 43 H 5.091989 5.836763 5.231266 3.532657 3.490577 16 17 18 19 20 16 C 0.000000 17 H 1.084200 0.000000 18 C 1.390439 2.175232 0.000000 19 C 2.416001 3.413734 1.394024 0.000000 20 C 2.770467 3.853300 2.398986 1.390986 0.000000 21 C 2.389559 3.352416 2.769129 2.416005 1.394809 22 H 3.381675 4.253346 3.852519 3.385116 2.134066 23 H 3.856397 4.938824 3.387130 2.150618 1.086086 24 H 3.402180 4.320385 2.159397 1.085371 2.154499 25 H 2.148563 2.514785 1.086359 2.151299 3.385513 26 C 4.052093 4.235293 5.070731 5.344474 4.679514 27 C 5.547045 5.749873 6.484808 6.609396 5.812950 28 C 6.195448 6.371369 6.963578 7.079588 6.436148 29 H 7.265689 7.444369 8.031955 8.089559 7.376504 30 H 6.116587 6.123771 6.926109 7.235134 6.776974 31 H 5.981824 6.296349 6.553250 6.520753 5.896551 32 O 6.121967 6.529668 6.933319 6.781495 5.753272 33 C 6.950365 7.291053 7.885482 7.772628 6.671350 34 C 7.405563 7.537080 8.471668 8.578761 7.626732 35 O 6.374756 6.400551 7.475633 7.741626 6.958389 36 H 7.820450 7.872548 8.976337 9.157946 8.208017 37 H 8.264842 8.399429 9.274846 9.345328 8.402435 38 H 6.576034 6.930299 7.557500 7.453852 6.313449 39 H 7.848278 8.263798 8.695127 8.448184 7.271472 40 H 4.001284 3.912116 5.104617 5.637184 5.215645 41 H 3.635128 4.018047 4.418251 4.541687 3.905938 42 H 4.164097 4.612885 5.149232 5.136478 4.106371 43 H 4.601089 4.639380 5.853157 6.217396 5.446785 21 22 23 24 25 21 C 0.000000 22 H 1.083799 0.000000 23 H 2.151031 2.447308 0.000000 24 H 3.401744 4.279582 2.483648 0.000000 25 H 3.855450 4.938850 4.288191 2.486657 0.000000 26 C 3.558804 3.436673 5.297738 6.322324 5.911885 27 C 4.755111 4.385435 6.239645 7.524239 7.334042 28 C 5.609482 5.382372 6.821843 7.880467 7.698809 29 H 6.547535 6.209384 7.676314 8.869061 8.780347 30 H 5.958727 5.901446 7.292989 8.042628 7.546312 31 H 5.270114 5.092650 6.189578 7.224790 7.281300 32 O 4.757188 4.105778 5.944737 7.640224 7.885427 33 C 5.544290 4.762531 6.852595 8.681396 8.867598 34 C 6.429676 5.808989 7.960884 9.535457 9.369780 35 O 5.766800 5.358682 7.443253 8.715608 8.297345 36 H 6.930168 6.298643 8.585689 10.156547 9.870082 37 H 7.281737 6.662735 8.680992 10.259307 10.151134 38 H 5.104503 4.264596 6.520177 8.398690 8.568995 39 H 6.244914 5.374131 7.305625 9.295945 9.700104 40 H 4.147504 4.245778 5.967440 6.616584 5.799476 41 H 3.004481 3.017394 4.482663 5.449689 5.270209 42 H 2.777030 2.150595 4.554450 6.142500 6.167509 43 H 4.071264 3.745597 6.086283 7.284579 6.731162 26 27 28 29 30 26 C 0.000000 27 C 1.523474 0.000000 28 C 2.530217 1.525351 0.000000 29 H 3.473464 2.161141 1.092136 0.000000 30 H 2.742797 2.156149 1.091075 1.779265 0.000000 31 H 2.809700 2.158507 1.091550 1.774892 1.774367 32 O 2.470400 1.448141 2.391899 2.639983 3.346593 33 C 3.325312 2.325767 3.451770 3.440598 4.298194 34 C 3.500484 2.322741 3.257355 3.080688 3.835345 35 O 2.426133 1.440816 2.424364 2.635319 2.729077 36 H 4.131648 3.209077 4.244783 4.099459 4.687345 37 H 4.250864 2.857851 3.307867 2.769786 3.902348 38 H 3.383918 2.845240 4.208557 4.384445 4.965440 39 H 4.309653 3.217201 4.074566 3.841225 5.020631 40 H 1.093499 2.144100 2.780829 3.751883 2.545735 41 H 1.095028 2.122441 2.677895 3.701327 2.956574 42 H 2.168323 2.886496 4.261981 4.976913 4.772651 43 H 2.149488 2.813702 4.243248 4.911062 4.458061 31 32 33 34 35 31 H 0.000000 32 O 2.635554 0.000000 33 C 3.939044 1.419738 0.000000 34 C 4.096137 2.297119 1.521851 0.000000 35 O 3.367323 2.298767 2.299082 1.416305 0.000000 36 H 5.126028 3.242367 2.201609 1.091833 2.043797 37 H 4.157562 2.772914 2.176715 1.099764 2.083443 38 H 4.650377 2.081002 1.095481 2.174173 2.770717 39 H 4.443561 2.047581 1.092419 2.200590 3.242236 40 H 3.197587 3.396456 4.155242 3.977668 2.663856 41 H 2.509276 2.755562 3.897107 4.320385 3.348281 42 H 4.410106 2.771127 3.061697 3.868354 3.462554 43 H 4.767451 3.316778 3.273911 3.352897 2.690437 36 37 38 39 40 36 H 0.000000 37 H 1.785854 0.000000 38 H 2.427067 3.063284 0.000000 39 H 2.795708 2.424039 1.787690 0.000000 40 H 4.501294 4.670529 4.240168 5.177395 0.000000 41 H 5.065458 4.963576 4.001928 4.743135 1.757172 42 H 4.223702 4.842069 2.461793 3.917331 3.042770 43 H 3.405026 4.409645 2.744414 4.324388 2.482236 41 42 43 41 H 0.000000 42 H 2.503048 0.000000 43 H 3.058662 1.766270 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664096 0.348564 -0.113654 2 6 0 0.758784 0.033855 -0.730876 3 8 0 0.705988 -0.007143 -2.062846 4 6 0 1.718516 1.175772 -0.214260 5 6 0 2.350738 1.949121 -1.187807 6 6 0 3.197279 2.998678 -0.841124 7 6 0 3.429191 3.303151 0.498084 8 6 0 2.804389 2.541116 1.482337 9 6 0 1.961477 1.490185 1.126449 10 1 0 1.498830 0.907669 1.914843 11 1 0 2.977023 2.763041 2.531527 12 1 0 4.087758 4.121107 0.772897 13 1 0 3.678826 3.584822 -1.618948 14 1 0 2.132564 1.678358 -2.215476 15 6 0 1.310277 -1.316249 -0.133994 16 6 0 2.025268 -2.139346 -1.007621 17 1 0 2.115150 -1.782902 -2.027601 18 6 0 2.558020 -3.353718 -0.589534 19 6 0 2.367844 -3.793650 0.719509 20 6 0 1.640062 -2.997914 1.598134 21 6 0 1.123153 -1.773587 1.174671 22 1 0 0.552127 -1.184151 1.882566 23 1 0 1.467705 -3.331544 2.617235 24 1 0 2.771984 -4.746279 1.046922 25 1 0 3.116050 -3.968787 -1.289869 26 6 0 -1.714251 -0.622867 -0.639182 27 6 0 -3.162563 -0.315287 -0.280348 28 6 0 -4.120701 -1.391663 -0.780429 29 1 0 -5.153125 -1.106492 -0.567030 30 1 0 -4.000765 -1.524122 -1.856772 31 1 0 -3.909223 -2.340537 -0.284047 32 8 0 -3.364909 -0.196420 1.148652 33 6 0 -3.563753 1.174394 1.460079 34 6 0 -4.182412 1.719920 0.181136 35 8 0 -3.541374 0.961964 -0.829058 36 1 0 -3.971548 2.776869 0.006511 37 1 0 -5.270663 1.561919 0.166104 38 1 0 -2.611847 1.668304 1.683696 39 1 0 -4.223337 1.240194 2.328410 40 1 0 -1.615495 -0.643965 -1.728008 41 1 0 -1.500942 -1.635806 -0.282053 42 1 0 -0.653701 0.351829 0.981566 43 1 0 -0.908342 1.360424 -0.445880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379728 0.2075843 0.1553651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.3553803534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.74D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000073 0.000113 0.000129 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -962.629752659 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0042 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 0.000043615 -0.000033913 0.000033362 2 6 -0.000043747 0.000031266 -0.000053726 3 8 0.000019692 -0.000000623 -0.000002313 4 6 0.000045670 -0.000004388 0.000027045 5 6 0.000030999 -0.000051585 -0.000024987 6 6 -0.000003494 0.000038044 0.000015014 7 6 -0.000001979 0.000025469 0.000015798 8 6 -0.000030031 -0.000017267 -0.000016407 9 6 -0.000027478 -0.000013103 -0.000014535 10 1 0.000008123 -0.000009970 0.000002452 11 1 0.000006869 0.000004606 0.000001318 12 1 0.000001604 -0.000004306 -0.000002669 13 1 -0.000005054 -0.000005566 -0.000001785 14 1 -0.000010786 0.000009256 -0.000000673 15 6 -0.000051786 -0.000035685 -0.000018108 16 6 0.000020845 0.000026988 0.000033046 17 1 0.000004329 -0.000023955 -0.000016219 18 6 0.000071406 0.000016407 0.000027848 19 6 -0.000078920 -0.000009716 -0.000053179 20 6 -0.000043591 -0.000086298 0.000061604 21 6 0.000072449 0.000105995 -0.000017585 22 1 -0.000003620 0.000003008 0.000004303 23 1 0.000013799 -0.000000525 -0.000007055 24 1 0.000014886 -0.000000541 -0.000001993 25 1 -0.000018007 0.000013195 0.000006392 26 6 -0.000029778 0.000037336 0.000007642 27 6 -0.000014779 0.000000543 0.000030418 28 6 -0.000010297 -0.000008205 -0.000002140 29 1 0.000000641 0.000001685 0.000005350 30 1 -0.000006700 0.000003545 -0.000004855 31 1 0.000005955 0.000006309 0.000002941 32 8 0.000011747 0.000016159 -0.000026653 33 6 -0.000008980 -0.000024746 0.000025346 34 6 0.000008441 0.000002389 0.000000621 35 8 0.000022137 -0.000025760 -0.000034327 36 1 -0.000016603 -0.000004585 0.000002486 37 1 0.000003956 0.000013760 0.000007133 38 1 0.000000112 0.000002576 -0.000009656 39 1 0.000003182 0.000001646 0.000003383 40 1 -0.000002372 -0.000005574 -0.000011239 41 1 0.000004958 0.000003907 0.000009598 42 1 -0.000001238 -0.000000506 -0.000016671 43 1 -0.000006174 0.000002727 0.000013675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105995 RMS 0.000025972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084397 RMS 0.000012876 Search for a local minimum. Step number 13 out of a maximum of 252 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 7 8 9 10 11 12 13 DE= -3.27D-07 DEPred=-4.00D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 9.86D-03 DXMaxT set to 2.23D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00246 0.00262 0.00326 0.00458 Eigenvalues --- 0.00600 0.00960 0.01076 0.01919 0.01978 Eigenvalues --- 0.02584 0.02758 0.02824 0.02829 0.02840 Eigenvalues --- 0.02847 0.02848 0.02849 0.02857 0.02861 Eigenvalues --- 0.02863 0.02866 0.02869 0.02870 0.02875 Eigenvalues --- 0.02895 0.03187 0.03784 0.04612 0.04776 Eigenvalues --- 0.04886 0.04963 0.05113 0.05606 0.05645 Eigenvalues --- 0.05706 0.06131 0.06620 0.07805 0.07855 Eigenvalues --- 0.08057 0.08957 0.09099 0.10248 0.10421 Eigenvalues --- 0.11003 0.11145 0.11989 0.12124 0.12542 Eigenvalues --- 0.14706 0.15185 0.15944 0.15956 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16024 0.16026 0.16063 0.18620 Eigenvalues --- 0.19378 0.19752 0.21710 0.21993 0.21999 Eigenvalues --- 0.22007 0.22059 0.22155 0.23196 0.23357 Eigenvalues --- 0.23763 0.25573 0.27427 0.27755 0.28366 Eigenvalues --- 0.28452 0.28714 0.29920 0.31475 0.31561 Eigenvalues --- 0.31885 0.31917 0.31962 0.32021 0.32052 Eigenvalues --- 0.32157 0.32185 0.32220 0.32344 0.32562 Eigenvalues --- 0.32647 0.33123 0.33162 0.33173 0.33197 Eigenvalues --- 0.33268 0.33279 0.33376 0.33490 0.33938 Eigenvalues --- 0.34544 0.37861 0.39007 0.41964 0.43001 Eigenvalues --- 0.43412 0.50167 0.50464 0.50772 0.51068 Eigenvalues --- 0.54578 0.56115 0.56549 0.56663 0.56716 Eigenvalues --- 0.56906 0.56951 0.59442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.78377406D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07979 0.32174 -0.30399 -0.25447 0.12477 RFO-DIIS coefs: 0.00276 0.04949 -0.02829 0.00484 0.00336 Iteration 1 RMS(Cart)= 0.00059612 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99066 -0.00004 0.00010 -0.00013 -0.00003 2.99064 R2 2.88001 -0.00004 0.00011 -0.00026 -0.00014 2.87987 R3 2.06977 0.00001 -0.00019 0.00019 -0.00000 2.06977 R4 2.06482 -0.00000 -0.00005 0.00005 0.00000 2.06482 R5 2.52023 0.00002 -0.00045 0.00047 0.00002 2.52024 R6 2.98311 -0.00003 -0.00023 0.00003 -0.00019 2.98291 R7 2.97786 0.00000 0.00025 -0.00011 0.00013 2.97799 R8 2.63586 -0.00002 -0.00001 -0.00002 -0.00003 2.63583 R9 2.64250 0.00002 -0.00000 0.00005 0.00004 2.64254 R10 2.63099 0.00004 -0.00000 0.00005 0.00005 2.63104 R11 2.05017 -0.00001 -0.00005 0.00001 -0.00004 2.05013 R12 2.63206 0.00002 0.00006 -0.00002 0.00004 2.63210 R13 2.05317 -0.00001 -0.00002 0.00000 -0.00002 2.05315 R14 2.63197 0.00003 0.00001 0.00003 0.00003 2.63200 R15 2.05128 -0.00001 -0.00002 0.00001 -0.00001 2.05126 R16 2.63318 0.00001 0.00005 -0.00002 0.00003 2.63321 R17 2.05264 -0.00001 -0.00003 0.00001 -0.00002 2.05262 R18 2.04835 0.00000 -0.00004 0.00002 -0.00002 2.04833 R19 2.64016 0.00002 0.00005 -0.00004 0.00001 2.64017 R20 2.64344 -0.00005 -0.00008 -0.00001 -0.00009 2.64335 R21 2.04884 -0.00001 -0.00008 0.00004 -0.00004 2.04880 R22 2.62755 0.00000 0.00007 -0.00004 0.00003 2.62758 R23 2.63432 0.00007 0.00008 0.00003 0.00012 2.63444 R24 2.05292 -0.00001 -0.00002 0.00000 -0.00002 2.05290 R25 2.62858 -0.00003 -0.00001 -0.00003 -0.00004 2.62855 R26 2.05105 -0.00001 -0.00002 0.00001 -0.00002 2.05104 R27 2.63581 0.00008 0.00006 0.00006 0.00012 2.63593 R28 2.05241 -0.00001 -0.00002 0.00001 -0.00001 2.05239 R29 2.04808 -0.00000 -0.00002 0.00000 -0.00002 2.04807 R30 2.87895 -0.00000 -0.00009 0.00007 -0.00003 2.87892 R31 2.06641 -0.00001 -0.00005 0.00002 -0.00002 2.06639 R32 2.06930 -0.00000 -0.00003 0.00002 -0.00001 2.06930 R33 2.88250 -0.00001 0.00002 -0.00006 -0.00004 2.88246 R34 2.73659 -0.00000 0.00002 -0.00007 -0.00005 2.73654 R35 2.72275 -0.00000 0.00006 -0.00001 0.00006 2.72280 R36 2.06384 -0.00000 -0.00004 0.00002 -0.00002 2.06382 R37 2.06183 -0.00001 0.00000 -0.00002 -0.00002 2.06181 R38 2.06273 -0.00001 -0.00003 0.00001 -0.00002 2.06271 R39 2.68292 -0.00002 0.00003 -0.00007 -0.00003 2.68288 R40 2.87588 0.00000 -0.00001 0.00002 0.00002 2.87590 R41 2.07016 -0.00000 -0.00002 -0.00000 -0.00002 2.07014 R42 2.06437 -0.00001 -0.00006 0.00003 -0.00002 2.06435 R43 2.67643 -0.00001 0.00000 0.00000 0.00000 2.67643 R44 2.06327 -0.00000 -0.00003 0.00002 -0.00000 2.06326 R45 2.07825 -0.00001 -0.00001 -0.00001 -0.00002 2.07823 A1 1.93723 0.00001 -0.00000 0.00003 0.00003 1.93726 A2 1.96281 0.00001 -0.00012 0.00019 0.00007 1.96288 A3 1.84060 -0.00002 -0.00036 0.00015 -0.00021 1.84039 A4 1.93184 -0.00001 0.00023 -0.00025 -0.00002 1.93182 A5 1.90858 0.00001 0.00028 -0.00016 0.00012 1.90871 A6 1.87906 0.00000 -0.00005 0.00005 0.00000 1.87906 A7 1.93910 -0.00002 -0.00021 0.00010 -0.00010 1.93900 A8 1.84952 0.00001 0.00037 -0.00021 0.00016 1.84968 A9 1.91485 0.00002 0.00017 -0.00008 0.00008 1.91493 A10 1.95321 0.00002 -0.00013 0.00017 0.00004 1.95325 A11 1.94531 0.00001 -0.00015 0.00008 -0.00007 1.94523 A12 1.85775 -0.00004 -0.00002 -0.00008 -0.00010 1.85765 A13 2.03556 0.00003 0.00014 -0.00004 0.00011 2.03567 A14 2.19205 -0.00004 -0.00018 0.00005 -0.00013 2.19192 A15 2.05531 0.00001 0.00004 -0.00001 0.00002 2.05534 A16 2.11737 -0.00001 -0.00003 0.00000 -0.00002 2.11734 A17 2.01709 0.00001 0.00013 -0.00001 0.00011 2.01720 A18 2.14872 -0.00000 -0.00010 0.00001 -0.00009 2.14863 A19 2.10071 0.00000 0.00002 -0.00000 0.00001 2.10072 A20 2.09199 0.00000 0.00003 -0.00002 0.00001 2.09200 A21 2.09049 -0.00000 -0.00004 0.00002 -0.00002 2.09047 A22 2.07737 0.00000 0.00000 0.00001 0.00001 2.07737 A23 2.10501 0.00000 -0.00001 -0.00000 -0.00001 2.10501 A24 2.10081 -0.00000 0.00001 -0.00001 -0.00000 2.10081 A25 2.09848 -0.00001 -0.00002 -0.00001 -0.00003 2.09845 A26 2.09384 -0.00000 -0.00004 0.00002 -0.00002 2.09381 A27 2.09086 0.00001 0.00006 -0.00001 0.00005 2.09092 A28 2.11714 0.00000 0.00000 0.00001 0.00001 2.11715 A29 2.09713 -0.00001 -0.00009 0.00001 -0.00008 2.09705 A30 2.06888 0.00001 0.00009 -0.00002 0.00006 2.06894 A31 2.03421 0.00001 0.00017 -0.00012 0.00005 2.03427 A32 2.19895 -0.00003 -0.00018 0.00007 -0.00012 2.19883 A33 2.04974 0.00002 0.00001 0.00005 0.00006 2.04980 A34 2.02307 0.00001 0.00036 -0.00018 0.00018 2.02325 A35 2.12070 -0.00001 -0.00003 -0.00002 -0.00006 2.12064 A36 2.13915 -0.00000 -0.00033 0.00020 -0.00013 2.13902 A37 2.10100 0.00000 0.00003 -0.00001 0.00002 2.10102 A38 2.09146 0.00000 -0.00005 0.00004 -0.00001 2.09145 A39 2.09066 -0.00000 0.00002 -0.00003 -0.00001 2.09065 A40 2.07601 -0.00000 -0.00005 0.00005 -0.00000 2.07600 A41 2.10535 -0.00001 0.00008 -0.00010 -0.00002 2.10533 A42 2.10177 0.00001 -0.00003 0.00005 0.00002 2.10180 A43 2.09934 -0.00001 0.00002 -0.00006 -0.00003 2.09931 A44 2.09439 0.00001 0.00000 0.00004 0.00005 2.09444 A45 2.08944 -0.00000 -0.00003 0.00001 -0.00002 2.08942 A46 2.11932 -0.00000 0.00002 -0.00001 0.00001 2.11933 A47 2.09870 -0.00000 -0.00006 0.00006 -0.00000 2.09870 A48 2.06502 0.00000 0.00005 -0.00005 -0.00000 2.06501 A49 2.03215 0.00001 0.00031 -0.00017 0.00013 2.03228 A50 1.86860 0.00001 0.00014 -0.00010 0.00004 1.86864 A51 1.92084 -0.00001 -0.00015 0.00007 -0.00008 1.92076 A52 1.90105 -0.00001 -0.00009 -0.00002 -0.00011 1.90094 A53 1.87039 0.00001 -0.00010 0.00016 0.00006 1.87045 A54 1.86429 -0.00000 -0.00014 0.00008 -0.00006 1.86423 A55 1.95785 0.00000 -0.00012 0.00009 -0.00003 1.95783 A56 1.96257 0.00001 0.00003 0.00010 0.00012 1.96270 A57 1.91688 -0.00000 0.00007 -0.00005 0.00001 1.91689 A58 1.86886 -0.00001 0.00015 -0.00017 -0.00002 1.86884 A59 1.91298 -0.00000 -0.00006 -0.00003 -0.00009 1.91289 A60 1.84035 -0.00000 -0.00006 0.00005 -0.00001 1.84034 A61 1.92355 -0.00000 -0.00006 0.00003 -0.00003 1.92352 A62 1.91776 -0.00000 -0.00000 -0.00006 -0.00006 1.91769 A63 1.92052 0.00000 0.00008 -0.00002 0.00006 1.92058 A64 1.90538 0.00000 -0.00001 -0.00001 -0.00001 1.90536 A65 1.89787 0.00000 0.00002 0.00004 0.00006 1.89793 A66 1.89840 0.00000 -0.00003 0.00002 -0.00001 1.89840 A67 1.89155 -0.00000 -0.00001 -0.00002 -0.00003 1.89152 A68 1.79128 0.00000 0.00003 0.00003 0.00006 1.79134 A69 1.93735 0.00000 -0.00001 0.00005 0.00004 1.93739 A70 1.89345 0.00000 -0.00007 0.00005 -0.00002 1.89343 A71 1.94246 -0.00000 0.00000 -0.00001 -0.00000 1.94246 A72 1.98336 -0.00001 0.00005 -0.00008 -0.00004 1.98332 A73 1.91266 -0.00000 0.00000 -0.00003 -0.00003 1.91263 A74 1.79629 -0.00000 0.00008 0.00004 0.00012 1.79641 A75 1.98549 -0.00001 -0.00007 -0.00010 -0.00017 1.98532 A76 1.94148 0.00001 0.00008 0.00001 0.00009 1.94156 A77 1.89291 0.00001 0.00005 -0.00001 0.00004 1.89295 A78 1.94039 -0.00000 -0.00012 0.00008 -0.00004 1.94035 A79 1.90498 -0.00000 -0.00002 -0.00001 -0.00003 1.90495 A80 1.89840 0.00000 0.00015 0.00002 0.00018 1.89858 D1 0.93065 0.00000 -0.00026 0.00001 -0.00026 0.93039 D2 3.05589 0.00002 -0.00030 0.00014 -0.00016 3.05573 D3 -1.22827 -0.00001 -0.00005 -0.00011 -0.00015 -1.22842 D4 3.10561 0.00000 -0.00005 -0.00016 -0.00021 3.10540 D5 -1.05233 0.00001 -0.00009 -0.00002 -0.00011 -1.05244 D6 0.94669 -0.00001 0.00017 -0.00027 -0.00010 0.94659 D7 -1.13445 -0.00000 -0.00039 0.00010 -0.00029 -1.13475 D8 0.99079 0.00001 -0.00043 0.00023 -0.00020 0.99059 D9 2.98981 -0.00002 -0.00018 -0.00001 -0.00019 2.98963 D10 -2.99667 0.00001 0.00006 0.00010 0.00016 -2.99651 D11 -0.86562 0.00000 0.00026 -0.00012 0.00014 -0.86548 D12 1.15434 0.00000 0.00009 -0.00005 0.00005 1.15439 D13 1.09414 -0.00000 0.00005 0.00001 0.00006 1.09420 D14 -3.05799 -0.00000 0.00024 -0.00020 0.00004 -3.05795 D15 -1.03804 -0.00001 0.00008 -0.00013 -0.00006 -1.03809 D16 -0.97317 -0.00000 -0.00021 0.00020 -0.00000 -0.97318 D17 1.15788 -0.00000 -0.00001 -0.00002 -0.00003 1.15786 D18 -3.10535 -0.00001 -0.00018 0.00006 -0.00012 -3.10547 D19 -2.11663 0.00001 -0.00055 0.00020 -0.00035 -2.11698 D20 0.99973 0.00002 -0.00043 0.00017 -0.00026 0.99947 D21 -0.00045 0.00000 -0.00064 0.00029 -0.00035 -0.00080 D22 3.11591 0.00001 -0.00052 0.00026 -0.00025 3.11566 D23 2.12871 -0.00000 -0.00091 0.00043 -0.00048 2.12823 D24 -1.03811 0.00000 -0.00079 0.00041 -0.00038 -1.03850 D25 2.49156 -0.00000 -0.00016 0.00015 -0.00001 2.49155 D26 -0.62359 -0.00001 -0.00012 0.00010 -0.00002 -0.62361 D27 0.33628 0.00000 0.00010 0.00002 0.00011 0.33639 D28 -2.77887 -0.00000 0.00013 -0.00003 0.00010 -2.77877 D29 -1.79788 0.00000 0.00036 -0.00019 0.00017 -1.79771 D30 1.37015 -0.00000 0.00039 -0.00024 0.00015 1.37031 D31 3.11974 0.00000 0.00036 -0.00014 0.00023 3.11997 D32 -0.01689 0.00000 0.00055 -0.00031 0.00024 -0.01665 D33 0.00133 -0.00000 0.00026 -0.00011 0.00014 0.00148 D34 -3.13530 -0.00000 0.00045 -0.00029 0.00016 -3.13514 D35 -3.11439 -0.00000 -0.00034 0.00015 -0.00019 -3.11458 D36 0.03712 -0.00000 -0.00020 0.00003 -0.00017 0.03695 D37 0.00172 0.00000 -0.00022 0.00012 -0.00010 0.00162 D38 -3.12996 0.00000 -0.00008 -0.00000 -0.00008 -3.13004 D39 -0.00333 -0.00000 -0.00011 0.00003 -0.00008 -0.00341 D40 3.13987 -0.00000 -0.00014 -0.00002 -0.00016 3.13971 D41 3.13293 0.00000 -0.00032 0.00022 -0.00010 3.13283 D42 -0.00707 -0.00000 -0.00034 0.00016 -0.00018 -0.00725 D43 0.00221 0.00000 -0.00008 0.00005 -0.00003 0.00219 D44 -3.14066 -0.00000 0.00007 -0.00005 0.00002 -3.14064 D45 -3.14098 0.00000 -0.00006 0.00011 0.00005 -3.14092 D46 -0.00066 0.00000 0.00009 0.00000 0.00009 -0.00057 D47 0.00079 0.00000 0.00012 -0.00005 0.00007 0.00086 D48 3.13800 0.00000 0.00016 -0.00002 0.00013 3.13813 D49 -3.13952 0.00000 -0.00003 0.00005 0.00003 -3.13949 D50 -0.00231 0.00000 0.00001 0.00008 0.00009 -0.00223 D51 -0.00280 -0.00000 0.00003 -0.00004 -0.00001 -0.00281 D52 3.12903 -0.00000 -0.00011 0.00008 -0.00003 3.12900 D53 -3.14001 -0.00000 -0.00000 -0.00007 -0.00007 -3.14008 D54 -0.00818 -0.00000 -0.00014 0.00005 -0.00009 -0.00827 D55 -0.02477 -0.00001 -0.00026 0.00003 -0.00023 -0.02500 D56 3.14134 -0.00001 -0.00002 -0.00005 -0.00008 3.14127 D57 3.09271 -0.00001 -0.00030 0.00008 -0.00022 3.09250 D58 -0.02436 -0.00000 -0.00006 -0.00000 -0.00007 -0.02442 D59 3.12539 0.00000 -0.00018 0.00013 -0.00006 3.12533 D60 0.00264 0.00000 -0.00041 0.00023 -0.00019 0.00245 D61 0.01045 -0.00000 -0.00016 0.00008 -0.00008 0.01038 D62 -3.11230 -0.00000 -0.00038 0.00018 -0.00020 -3.11250 D63 0.02053 0.00000 0.00024 -0.00012 0.00012 0.02066 D64 -3.13330 0.00001 0.00002 0.00028 0.00030 -3.13300 D65 -3.09488 0.00001 0.00048 -0.00020 0.00027 -3.09461 D66 0.03447 0.00001 0.00026 0.00020 0.00046 0.03492 D67 -0.00196 -0.00000 -0.00019 0.00016 -0.00003 -0.00199 D68 3.12902 -0.00001 -0.00056 0.00024 -0.00031 3.12871 D69 -3.13132 -0.00001 0.00003 -0.00024 -0.00021 -3.13153 D70 -0.00034 -0.00001 -0.00034 -0.00016 -0.00049 -0.00083 D71 -0.01171 -0.00000 -0.00003 -0.00008 -0.00011 -0.01182 D72 3.12421 -0.00001 -0.00013 -0.00010 -0.00023 3.12397 D73 3.14048 0.00000 0.00034 -0.00017 0.00017 3.14065 D74 -0.00679 -0.00000 0.00023 -0.00019 0.00005 -0.00675 D75 0.00740 0.00000 0.00020 -0.00004 0.00017 0.00756 D76 3.13050 0.00000 0.00043 -0.00013 0.00029 3.13079 D77 -3.12853 0.00001 0.00031 -0.00002 0.00029 -3.12824 D78 -0.00543 0.00001 0.00053 -0.00011 0.00041 -0.00501 D79 -3.08004 0.00001 0.00052 -0.00002 0.00050 -3.07954 D80 -0.97229 0.00001 0.00065 -0.00010 0.00055 -0.97174 D81 1.07118 0.00001 0.00063 -0.00001 0.00063 1.07180 D82 1.08922 -0.00000 0.00019 0.00025 0.00044 1.08966 D83 -3.08622 -0.00000 0.00032 0.00017 0.00049 -3.08572 D84 -1.04275 -0.00000 0.00031 0.00026 0.00057 -1.04218 D85 -0.92162 0.00000 0.00046 0.00008 0.00054 -0.92108 D86 1.18614 0.00000 0.00058 0.00001 0.00059 1.18672 D87 -3.05359 0.00000 0.00057 0.00009 0.00066 -3.05292 D88 -3.07399 0.00000 -0.00019 0.00004 -0.00015 -3.07414 D89 -0.97357 0.00000 -0.00024 0.00001 -0.00023 -0.97379 D90 1.11632 0.00000 -0.00023 -0.00001 -0.00024 1.11608 D91 1.04814 -0.00000 -0.00025 -0.00003 -0.00028 1.04786 D92 -3.13462 -0.00001 -0.00030 -0.00006 -0.00035 -3.13498 D93 -1.04474 -0.00001 -0.00029 -0.00008 -0.00037 -1.04510 D94 -0.93981 0.00000 -0.00023 0.00002 -0.00022 -0.94002 D95 1.16062 -0.00000 -0.00028 -0.00001 -0.00029 1.16032 D96 -3.03268 -0.00000 -0.00027 -0.00004 -0.00031 -3.03299 D97 1.87100 -0.00001 -0.00066 -0.00032 -0.00098 1.87002 D98 -2.25403 -0.00001 -0.00069 -0.00025 -0.00094 -2.25498 D99 -0.21754 -0.00001 -0.00072 -0.00034 -0.00106 -0.21859 D100 -2.30564 0.00000 0.00091 0.00033 0.00124 -2.30441 D101 1.81911 0.00000 0.00105 0.00027 0.00132 1.82043 D102 -0.18715 0.00001 0.00094 0.00045 0.00139 -0.18576 D103 0.50148 0.00000 0.00025 0.00011 0.00036 0.50184 D104 -1.57534 0.00000 0.00024 0.00008 0.00031 -1.57503 D105 2.60537 0.00000 0.00029 0.00005 0.00034 2.60571 D106 -0.59907 0.00000 0.00034 0.00016 0.00050 -0.59856 D107 -2.64320 0.00000 0.00027 0.00020 0.00046 -2.64274 D108 1.48013 0.00000 0.00028 0.00028 0.00056 1.48069 D109 1.47417 0.00001 0.00034 0.00023 0.00058 1.47475 D110 -0.56996 0.00000 0.00027 0.00027 0.00054 -0.56943 D111 -2.72982 0.00001 0.00028 0.00036 0.00064 -2.72918 D112 -2.63977 0.00000 0.00038 0.00012 0.00050 -2.63927 D113 1.59928 -0.00000 0.00031 0.00016 0.00047 1.59975 D114 -0.56057 0.00000 0.00032 0.00024 0.00057 -0.56001 D115 0.48449 -0.00001 -0.00078 -0.00040 -0.00118 0.48332 D116 2.59320 -0.00002 -0.00080 -0.00049 -0.00129 2.59191 D117 -1.59546 -0.00002 -0.00086 -0.00047 -0.00133 -1.59679 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003458 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.325713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462635 0.477074 0.162829 2 6 0 0.386581 0.435667 1.743034 3 8 0 1.602577 0.518278 2.284481 4 6 0 -0.530228 1.649044 2.165888 5 6 0 0.040295 2.597980 3.014151 6 6 0 -0.672163 3.720487 3.427484 7 6 0 -1.980577 3.922602 2.994789 8 6 0 -2.564212 2.984874 2.146311 9 6 0 -1.845123 1.862432 1.740491 10 1 0 -2.330072 1.144207 1.089427 11 1 0 -3.584784 3.125636 1.802142 12 1 0 -2.539403 4.796779 3.313847 13 1 0 -0.205161 4.443925 4.090046 14 1 0 1.063146 2.400630 3.317128 15 6 0 -0.362554 -0.871472 2.205200 16 6 0 0.118529 -1.491501 3.361082 17 1 0 0.982677 -1.027617 3.823147 18 6 0 -0.465561 -2.650106 3.860922 19 6 0 -1.541469 -3.239495 3.198716 20 6 0 -2.020565 -2.648785 2.034106 21 6 0 -1.439042 -1.477404 1.548955 22 1 0 -1.830869 -1.049933 0.633344 23 1 0 -2.847332 -3.102510 1.495442 24 1 0 -1.992787 -4.150476 3.578762 25 1 0 -0.074393 -3.105174 4.766491 26 6 0 1.424079 -0.580732 -0.365494 27 6 0 1.743030 -0.524635 -1.854135 28 6 0 2.642508 -1.675341 -2.293966 29 1 0 2.906179 -1.566400 -3.348173 30 1 0 3.554715 -1.682773 -1.695433 31 1 0 2.125610 -2.627102 -2.158243 32 8 0 0.552688 -0.576828 -2.677177 33 6 0 0.331459 0.713471 -3.226532 34 6 0 1.739156 1.285791 -3.309570 35 8 0 2.374365 0.730980 -2.171759 36 1 0 1.776774 2.374084 -3.230206 37 1 0 2.241955 0.974162 -4.236680 38 1 0 -0.304919 1.316180 -2.569398 39 1 0 -0.152273 0.597550 -4.199117 40 1 0 2.354335 -0.480150 0.200388 41 1 0 1.032742 -1.581812 -0.156266 42 1 0 -0.521675 0.374156 -0.306391 43 1 0 0.845429 1.470224 -0.084179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582576 0.000000 3 O 2.408853 1.333656 0.000000 4 C 2.524191 1.578490 2.416931 0.000000 5 C 3.578639 2.532045 2.701538 1.394821 0.000000 6 C 4.739775 3.840359 4.090848 2.429536 1.392286 7 C 5.085366 4.396481 4.993291 2.821286 2.416386 8 C 4.402848 3.920238 4.844101 2.433498 2.772415 9 C 3.119934 2.648805 3.740229 1.398373 2.391242 10 H 3.017096 2.882608 4.157604 2.157097 3.381812 11 H 5.107234 4.796996 5.825777 3.412177 3.858572 12 H 6.131965 5.481618 6.043274 3.906767 3.402847 13 H 5.621823 4.682388 4.683875 3.408726 2.150653 14 H 3.743032 2.607028 2.213728 2.104537 1.084882 15 C 2.582788 1.575885 2.408201 2.526393 3.585218 16 C 3.771276 2.530594 2.720419 3.422338 4.104916 17 H 3.991550 2.612165 2.267502 3.492836 3.832429 18 C 4.931196 3.838435 4.098904 4.621689 5.339973 19 C 5.200570 4.398090 4.984146 5.097760 6.050798 20 C 4.408963 3.923380 4.818727 4.550803 5.721553 21 C 3.059037 2.651491 3.711495 3.313794 4.576461 22 H 2.795227 2.890588 4.119962 3.365239 4.740966 23 H 5.054222 4.799811 5.790888 5.328765 6.568139 24 H 6.253952 5.483064 6.033164 6.145708 7.070634 25 H 5.857868 4.678819 4.701278 5.438154 5.967396 26 C 1.523959 2.560343 2.874378 3.898604 4.841598 27 C 2.590555 3.962544 4.270309 5.104231 6.029117 28 C 3.926904 5.083594 5.182239 6.403756 7.294443 29 H 4.740657 6.023042 6.145898 7.249335 8.126164 30 H 4.204644 5.133022 4.949261 6.534337 7.270225 31 H 4.217673 5.255924 5.468526 6.636039 7.642231 32 O 3.030585 4.537730 5.188407 5.438979 6.537061 33 C 3.400126 4.977630 5.659073 5.540397 6.525510 34 C 3.786962 5.299149 5.648109 5.938240 6.678130 35 O 3.028114 4.400465 4.527579 5.300442 5.985586 36 H 4.103449 5.515724 5.821180 5.913187 6.485175 37 H 4.771662 6.284057 6.568271 7.009519 7.749752 38 H 2.959443 4.455395 5.275920 4.752315 5.739182 39 H 4.406722 5.968729 6.717353 6.462336 7.487993 40 H 2.120428 2.662806 2.430112 4.088687 4.769375 41 H 2.160058 2.845186 3.269914 4.274775 5.339209 42 H 1.095275 2.242511 3.353481 2.781650 4.035741 43 H 1.092654 2.149316 2.662710 2.643333 3.394072 6 7 8 9 10 6 C 0.000000 7 C 1.392847 0.000000 8 C 2.400496 1.392795 0.000000 9 C 2.770225 2.415763 1.393432 0.000000 10 H 3.853880 3.387038 2.135387 1.083931 0.000000 11 H 3.388059 2.151985 1.086202 2.150792 2.451189 12 H 2.158217 1.085481 2.155633 3.401156 4.281722 13 H 1.086481 2.150225 3.387043 3.856681 4.940354 14 H 2.183003 3.418268 3.856148 3.351637 4.249138 15 C 4.761925 5.120996 4.440965 3.144551 3.029693 16 C 5.272042 5.818327 5.358237 4.210833 4.254764 17 H 5.043763 5.828527 5.611799 4.548219 4.812936 18 C 6.388662 6.800437 6.252777 5.173240 5.055135 19 C 7.017790 7.178442 6.395024 5.314912 4.928269 20 C 6.657876 6.641358 5.660941 4.524165 3.921097 21 C 5.579879 5.616384 4.640557 3.369881 2.806768 22 H 5.648603 5.506808 4.371101 3.115742 2.295967 23 H 7.417374 7.235434 6.128624 5.071008 4.297327 24 H 7.982418 8.094181 7.300114 6.289365 5.860394 25 H 6.981398 7.494138 7.081895 6.080237 6.055256 26 C 6.105849 6.569871 5.910091 4.592593 4.380167 27 C 7.193728 7.560108 6.846353 5.611976 5.295258 28 C 8.534459 8.982250 8.279106 6.995107 6.642571 29 H 9.309417 9.707868 8.990474 7.760559 7.379568 30 H 8.561891 9.168307 8.601580 7.316577 7.097744 31 H 8.906165 9.290486 8.486336 7.150019 6.680063 32 O 7.565319 7.670299 6.757722 5.587063 5.045748 33 C 7.370572 7.372168 6.512420 5.543369 5.088889 34 C 7.558445 7.780368 7.153495 6.219541 5.994150 35 O 7.040596 7.472964 6.936519 5.864295 5.739148 36 H 7.220452 7.434121 6.937158 6.171528 6.085887 37 H 8.647184 8.877907 8.239222 7.295191 7.021380 38 H 6.471333 6.368786 5.488793 4.609313 4.185430 39 H 8.257606 8.133323 7.195917 6.304333 5.745463 40 H 6.100753 6.781177 6.323378 5.049263 5.037122 41 H 6.623015 7.021952 6.252564 4.872639 4.504603 42 H 5.016214 5.061389 4.123536 2.855908 2.410723 43 H 4.438304 4.845669 4.346826 3.274495 3.401095 11 12 13 14 15 11 H 0.000000 12 H 2.484107 0.000000 13 H 4.288851 2.485091 0.000000 14 H 4.942072 4.326650 2.526076 0.000000 15 C 5.149961 6.172263 5.641885 3.738403 0.000000 16 C 6.120684 6.827100 5.988776 4.005361 1.397119 17 H 6.495820 6.825542 5.605352 3.466325 2.109924 18 C 6.879486 7.749593 7.102505 5.304958 2.432193 19 C 6.829381 8.098816 7.849530 6.213618 2.825676 20 C 5.987030 7.572539 7.604545 6.054090 2.436619 21 C 5.084909 6.609918 6.560621 4.942321 1.398799 22 H 4.677359 6.470792 6.691351 5.242556 2.158362 23 H 6.279149 8.111731 8.406053 6.992491 3.414001 24 H 7.657195 8.967850 8.793221 7.233544 3.911035 25 H 7.741654 8.404005 7.580473 5.805904 3.410671 26 C 6.597312 7.626556 6.910386 4.751893 3.144051 27 C 7.421486 8.565321 7.988450 5.980082 4.586064 28 C 8.866039 10.009400 9.290330 7.112826 5.469835 29 H 9.522267 10.701725 10.056419 7.972474 6.481319 30 H 9.291193 10.208611 9.227397 6.928770 5.587319 31 H 9.021489 10.335382 9.719724 7.509101 5.320980 32 O 7.133808 8.621429 8.460354 6.712489 4.976152 33 C 6.814915 8.227503 8.230223 6.797158 5.700650 34 C 7.606508 8.631498 8.276986 6.753738 6.283602 35 O 7.552332 8.412354 7.723349 5.885142 5.405214 36 H 7.391595 8.205088 7.861196 6.586164 6.682365 37 H 8.662974 9.720301 9.346765 7.777173 7.189413 38 H 5.756910 7.191666 7.358053 6.139937 5.252231 39 H 7.361282 8.931771 9.138251 7.824467 6.574004 40 H 7.130249 7.841446 6.776944 4.436229 3.399102 41 H 6.878734 8.092485 7.474829 5.284433 2.833365 42 H 4.625926 6.061101 5.999322 4.443889 2.808024 43 H 5.091698 5.836920 5.231710 3.532980 3.490562 16 17 18 19 20 16 C 0.000000 17 H 1.084178 0.000000 18 C 1.390455 2.175152 0.000000 19 C 2.416079 3.413741 1.394085 0.000000 20 C 2.770540 3.853351 2.399019 1.390967 0.000000 21 C 2.389568 3.352459 2.769131 2.416023 1.394873 22 H 3.381670 4.253396 3.852515 3.385124 2.134115 23 H 3.856461 4.938862 3.387181 2.150624 1.086080 24 H 3.402233 4.320342 2.159431 1.085361 2.154486 25 H 2.148566 2.514664 1.086350 2.151342 3.385529 26 C 4.052324 4.235476 5.071058 5.344819 4.679796 27 C 5.547281 5.750014 6.485166 6.609819 5.813353 28 C 6.195469 6.371316 6.963685 7.079675 6.436152 29 H 7.265722 7.444326 8.032067 8.089659 7.376537 30 H 6.116559 6.123670 6.926140 7.235134 6.776900 31 H 5.981715 6.296164 6.553246 6.520698 5.896357 32 O 6.122556 6.530108 6.934121 6.782434 5.754200 33 C 6.950101 7.290642 7.885486 7.772877 6.671664 34 C 7.405227 7.536563 8.471600 8.578957 7.627008 35 O 6.374993 6.400653 7.475971 7.742120 6.958988 36 H 7.819054 7.870957 8.975224 9.157186 8.207434 37 H 8.265254 8.399627 9.275620 9.346354 8.403427 38 H 6.575179 6.929352 7.556867 7.453480 6.313211 39 H 7.848190 8.263535 8.695381 8.448711 7.272020 40 H 4.001456 3.912231 5.104902 5.637486 5.215865 41 H 3.635338 4.018130 4.418593 4.542068 3.906257 42 H 4.164240 4.613148 5.149350 5.136558 4.106430 43 H 4.601090 4.639531 5.853173 6.217406 5.446769 21 22 23 24 25 21 C 0.000000 22 H 1.083791 0.000000 23 H 2.151072 2.447342 0.000000 24 H 3.401773 4.279611 2.483687 0.000000 25 H 3.855444 4.938839 4.288235 2.486683 0.000000 26 C 3.559017 3.436934 5.297867 6.322594 5.912317 27 C 4.755457 4.385915 6.239914 7.524588 7.334501 28 C 5.609481 5.382507 6.821640 7.880431 7.699093 29 H 6.547575 6.209577 7.676141 8.869033 8.780628 30 H 5.958677 5.901542 7.292704 8.042479 7.546530 31 H 5.269902 5.092559 6.189150 7.224617 7.281519 32 O 4.757963 4.106668 5.945583 7.641150 7.886315 33 C 5.544356 4.762762 6.852990 8.681713 8.867649 34 C 6.429732 5.809239 7.961231 9.535697 9.369755 35 O 5.767386 5.359500 7.443797 8.716026 8.297699 36 H 6.929345 6.298095 8.585290 10.155862 9.868955 37 H 7.282410 6.663482 8.682012 10.260414 10.152022 38 H 5.104035 4.264337 6.520093 8.398398 8.568360 39 H 6.245121 5.374437 7.306285 9.296594 9.700432 40 H 4.147633 4.245944 5.967519 6.616810 5.799894 41 H 3.004729 3.017722 4.482816 5.449982 5.270666 42 H 2.777075 2.150609 4.554393 6.142547 6.167653 43 H 4.071173 3.745478 6.086180 7.284565 6.731222 26 27 28 29 30 26 C 0.000000 27 C 1.523460 0.000000 28 C 2.530167 1.525331 0.000000 29 H 3.473405 2.161097 1.092128 0.000000 30 H 2.742780 2.156078 1.091063 1.779239 0.000000 31 H 2.809578 2.158522 1.091538 1.774912 1.774342 32 O 2.470469 1.448114 2.391846 2.639775 3.346506 33 C 3.324805 2.325707 3.452108 3.441191 4.298329 34 C 3.500110 2.322918 3.258189 3.081952 3.835892 35 O 2.426154 1.440846 2.424296 2.635286 2.728793 36 H 4.130607 3.208938 4.245454 4.100840 4.687717 37 H 4.251200 2.858643 3.309750 2.772200 3.903919 38 H 3.383032 2.845048 4.208608 4.384850 4.965310 39 H 4.309281 3.217206 4.075099 3.841994 5.020963 40 H 1.093487 2.144000 2.780886 3.751901 2.545849 41 H 1.095025 2.122473 2.677659 3.701118 2.956277 42 H 2.168240 2.886560 4.261801 4.976784 4.772562 43 H 2.149511 2.813876 4.243493 4.911358 4.458448 31 32 33 34 35 31 H 0.000000 32 O 2.635717 0.000000 33 C 3.939499 1.419720 0.000000 34 C 4.097028 2.297167 1.521860 0.000000 35 O 3.367310 2.298764 2.299200 1.416306 0.000000 36 H 5.126662 3.242239 2.201496 1.091831 2.043825 37 H 4.159633 2.773309 2.176776 1.099752 2.083404 38 H 4.650376 2.081006 1.095473 2.174171 2.771126 39 H 4.444357 2.047544 1.092408 2.200562 3.242204 40 H 3.197633 3.396418 4.154581 3.977034 2.663515 41 H 2.508965 2.755982 3.897006 4.320358 3.348308 42 H 4.409652 2.771146 3.061078 3.868012 3.463230 43 H 4.767462 3.316588 3.272801 3.352001 2.691118 36 37 38 39 40 36 H 0.000000 37 H 1.785824 0.000000 38 H 2.426783 3.063230 0.000000 39 H 2.795726 2.423959 1.787656 0.000000 40 H 4.499912 4.670677 4.239121 5.176888 0.000000 41 H 5.064761 4.964371 4.001362 4.743261 1.757119 42 H 4.222710 4.841986 2.460811 3.916590 3.042712 43 H 3.403212 4.409040 2.742872 4.323157 2.482284 41 42 43 41 H 0.000000 42 H 2.502910 0.000000 43 H 3.058628 1.766272 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664412 0.348358 -0.113302 2 6 0 0.758439 0.033975 -0.730718 3 8 0 0.705313 -0.007083 -2.062683 4 6 0 1.718128 1.175903 -0.214358 5 6 0 2.350462 1.949090 -1.187939 6 6 0 3.197221 2.998512 -0.841275 7 6 0 3.429141 3.303041 0.497940 8 6 0 2.804108 2.541227 1.482242 9 6 0 1.961029 1.490407 1.126363 10 1 0 1.498189 0.908001 1.914708 11 1 0 2.976663 2.763297 2.531405 12 1 0 4.087851 4.120886 0.772712 13 1 0 3.678987 3.584459 -1.619098 14 1 0 2.132276 1.678438 -2.215611 15 6 0 1.310431 -1.316083 -0.134008 16 6 0 2.025498 -2.138975 -1.007775 17 1 0 2.115045 -1.782754 -2.027839 18 6 0 2.558684 -3.353180 -0.589704 19 6 0 2.368749 -3.793194 0.719413 20 6 0 1.640814 -2.997689 1.598089 21 6 0 1.123604 -1.773407 1.174651 22 1 0 0.552693 -1.184002 1.882651 23 1 0 1.468436 -3.331423 2.617145 24 1 0 2.772990 -4.745816 1.046690 25 1 0 3.117003 -3.967988 -1.290024 26 6 0 -1.714455 -0.623070 -0.638839 27 6 0 -3.162828 -0.315781 -0.280066 28 6 0 -4.120624 -1.392655 -0.779671 29 1 0 -5.153106 -1.107777 -0.566205 30 1 0 -4.000797 -1.525301 -1.855992 31 1 0 -3.908712 -2.341334 -0.283128 32 8 0 -3.365302 -0.196297 1.148837 33 6 0 -3.563296 1.174743 1.459727 34 6 0 -4.181905 1.720175 0.180710 35 8 0 -3.542122 0.961081 -0.829426 36 1 0 -3.969970 2.776825 0.005583 37 1 0 -5.270323 1.563371 0.166134 38 1 0 -2.611093 1.668220 1.683000 39 1 0 -4.222681 1.241264 2.328140 40 1 0 -1.615764 -0.644109 -1.727660 41 1 0 -1.500931 -1.636003 -0.281829 42 1 0 -0.653972 0.351499 0.981919 43 1 0 -0.908627 1.360265 -0.445407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3380053 0.2075796 0.1553656 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.3637762079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.74D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000032 -0.000023 -0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -962.629752849 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0042 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 0.000017088 0.000002678 0.000042725 2 6 -0.000015090 -0.000015928 -0.000026438 3 8 0.000021093 0.000008936 0.000007420 4 6 0.000016312 0.000004848 0.000010504 5 6 0.000012089 -0.000021819 -0.000015517 6 6 -0.000021305 0.000023715 0.000003376 7 6 0.000015808 0.000010973 0.000011538 8 6 -0.000004897 -0.000018578 -0.000013272 9 6 -0.000021638 0.000003639 0.000001729 10 1 -0.000000691 -0.000008286 -0.000000462 11 1 0.000001072 -0.000000012 0.000000019 12 1 -0.000000818 -0.000001175 -0.000000821 13 1 0.000000429 -0.000000806 -0.000002386 14 1 -0.000001843 -0.000002964 0.000002112 15 6 -0.000024343 -0.000000628 -0.000031489 16 6 0.000000911 -0.000015217 0.000033022 17 1 0.000005732 0.000000196 -0.000015754 18 6 0.000035534 0.000022597 0.000006241 19 6 -0.000031033 0.000002316 -0.000041662 20 6 -0.000018455 -0.000047634 0.000041381 21 6 0.000031057 0.000054843 0.000000408 22 1 -0.000000029 -0.000002371 -0.000004478 23 1 0.000005552 0.000000741 -0.000002485 24 1 0.000005669 -0.000000118 0.000005585 25 1 -0.000009093 0.000003510 0.000003514 26 6 -0.000012957 0.000007938 0.000010937 27 6 -0.000021959 0.000001531 0.000003945 28 6 -0.000004784 -0.000002083 -0.000001816 29 1 -0.000000381 0.000001967 0.000001953 30 1 0.000000324 0.000000134 -0.000000597 31 1 0.000000436 0.000000984 0.000002421 32 8 0.000016349 0.000009381 -0.000019867 33 6 -0.000012435 -0.000019943 0.000025093 34 6 0.000008023 0.000000190 0.000002334 35 8 0.000016076 -0.000014437 -0.000023306 36 1 -0.000010052 0.000002367 0.000001834 37 1 0.000003891 0.000006448 0.000003491 38 1 -0.000000931 0.000001743 -0.000006814 39 1 0.000000429 -0.000000017 -0.000001902 40 1 0.000002115 -0.000001356 -0.000002757 41 1 0.000001930 -0.000001869 0.000004760 42 1 -0.000005053 0.000001326 -0.000012810 43 1 -0.000000132 0.000002240 -0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054843 RMS 0.000014844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042044 RMS 0.000007086 Search for a local minimum. Step number 14 out of a maximum of 252 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 7 8 9 10 11 12 13 14 DE= -1.90D-07 DEPred=-1.33D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.80D-03 DXMaxT set to 2.23D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00248 0.00269 0.00331 0.00442 Eigenvalues --- 0.00534 0.00822 0.01045 0.01924 0.01972 Eigenvalues --- 0.02511 0.02685 0.02823 0.02838 0.02839 Eigenvalues --- 0.02847 0.02848 0.02851 0.02858 0.02861 Eigenvalues --- 0.02865 0.02865 0.02869 0.02875 0.02893 Eigenvalues --- 0.02930 0.03186 0.03819 0.04615 0.04753 Eigenvalues --- 0.04848 0.04966 0.05107 0.05602 0.05645 Eigenvalues --- 0.05706 0.06127 0.06637 0.07766 0.07872 Eigenvalues --- 0.08169 0.08969 0.09095 0.10229 0.10276 Eigenvalues --- 0.11003 0.11144 0.11866 0.12061 0.12545 Eigenvalues --- 0.14827 0.15603 0.15921 0.15958 0.15970 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16009 0.16018 0.16055 0.16158 0.18641 Eigenvalues --- 0.19346 0.19428 0.21812 0.21991 0.22006 Eigenvalues --- 0.22012 0.22050 0.22157 0.23141 0.23294 Eigenvalues --- 0.23791 0.25607 0.26995 0.28230 0.28384 Eigenvalues --- 0.28589 0.28840 0.29920 0.31229 0.31656 Eigenvalues --- 0.31889 0.31907 0.31963 0.32033 0.32060 Eigenvalues --- 0.32159 0.32215 0.32226 0.32369 0.32592 Eigenvalues --- 0.32641 0.33123 0.33164 0.33167 0.33197 Eigenvalues --- 0.33267 0.33279 0.33380 0.33451 0.33751 Eigenvalues --- 0.34360 0.37883 0.39066 0.41829 0.43291 Eigenvalues --- 0.44382 0.50125 0.50364 0.50494 0.50862 Eigenvalues --- 0.52520 0.56172 0.56283 0.56635 0.56724 Eigenvalues --- 0.56810 0.57136 0.58611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.87549642D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81656 -0.53110 -0.29741 -0.11179 0.09136 RFO-DIIS coefs: 0.04622 -0.01378 -0.00075 0.00068 0.00000 Iteration 1 RMS(Cart)= 0.00075168 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99064 -0.00003 -0.00009 -0.00004 -0.00013 2.99050 R2 2.87987 -0.00001 -0.00029 0.00021 -0.00007 2.87979 R3 2.06977 0.00001 -0.00001 0.00004 0.00003 2.06980 R4 2.06482 0.00000 0.00002 -0.00000 0.00001 2.06483 R5 2.52024 0.00002 0.00006 -0.00000 0.00006 2.52030 R6 2.98291 -0.00001 -0.00017 0.00006 -0.00011 2.98280 R7 2.97799 -0.00001 0.00015 -0.00011 0.00004 2.97803 R8 2.63583 -0.00001 -0.00006 0.00001 -0.00005 2.63578 R9 2.64254 0.00001 0.00004 0.00000 0.00004 2.64258 R10 2.63104 0.00002 0.00007 -0.00001 0.00006 2.63110 R11 2.05013 -0.00000 -0.00005 0.00004 -0.00002 2.05011 R12 2.63210 -0.00001 0.00004 -0.00005 -0.00001 2.63209 R13 2.05315 -0.00000 -0.00002 0.00001 -0.00001 2.05314 R14 2.63200 0.00002 0.00005 -0.00001 0.00004 2.63204 R15 2.05126 -0.00000 -0.00002 0.00001 -0.00001 2.05126 R16 2.63321 -0.00001 0.00003 -0.00004 -0.00002 2.63319 R17 2.05262 -0.00000 -0.00002 0.00001 -0.00001 2.05261 R18 2.04833 0.00001 -0.00002 0.00002 -0.00000 2.04833 R19 2.64017 0.00001 0.00003 -0.00002 0.00001 2.64018 R20 2.64335 -0.00002 -0.00015 0.00005 -0.00011 2.64324 R21 2.04880 -0.00000 -0.00006 0.00004 -0.00002 2.04878 R22 2.62758 -0.00002 0.00002 -0.00004 -0.00002 2.62756 R23 2.63444 0.00003 0.00017 -0.00007 0.00010 2.63454 R24 2.05290 -0.00000 -0.00002 0.00001 -0.00001 2.05289 R25 2.62855 -0.00003 -0.00008 0.00000 -0.00008 2.62847 R26 2.05104 -0.00000 -0.00003 0.00002 -0.00000 2.05103 R27 2.63593 0.00004 0.00018 -0.00005 0.00013 2.63606 R28 2.05239 -0.00000 -0.00001 0.00000 -0.00001 2.05238 R29 2.04807 0.00000 -0.00002 0.00003 0.00000 2.04807 R30 2.87892 0.00001 -0.00007 0.00011 0.00004 2.87896 R31 2.06639 0.00000 -0.00006 0.00006 -0.00000 2.06639 R32 2.06930 0.00000 0.00000 0.00001 0.00001 2.06931 R33 2.88246 -0.00000 -0.00005 0.00002 -0.00003 2.88242 R34 2.73654 -0.00001 -0.00002 -0.00005 -0.00006 2.73648 R35 2.72280 0.00000 0.00001 0.00003 0.00004 2.72285 R36 2.06382 -0.00000 -0.00002 0.00001 -0.00001 2.06381 R37 2.06181 -0.00000 -0.00003 0.00003 -0.00000 2.06181 R38 2.06271 -0.00000 -0.00004 0.00003 -0.00001 2.06270 R39 2.68288 -0.00001 -0.00007 -0.00000 -0.00007 2.68281 R40 2.87590 0.00001 0.00001 0.00005 0.00006 2.87595 R41 2.07014 -0.00000 -0.00001 -0.00001 -0.00001 2.07013 R42 2.06435 0.00000 -0.00002 0.00002 -0.00000 2.06435 R43 2.67643 -0.00001 0.00000 -0.00001 -0.00001 2.67642 R44 2.06326 0.00000 -0.00002 0.00004 0.00002 2.06328 R45 2.07823 -0.00000 -0.00003 0.00001 -0.00002 2.07821 A1 1.93726 0.00000 -0.00001 0.00006 0.00005 1.93731 A2 1.96288 0.00001 0.00017 -0.00010 0.00007 1.96295 A3 1.84039 -0.00000 -0.00025 0.00014 -0.00012 1.84027 A4 1.93182 -0.00001 -0.00011 0.00003 -0.00008 1.93174 A5 1.90871 0.00000 0.00019 -0.00009 0.00010 1.90881 A6 1.87906 -0.00000 0.00001 -0.00003 -0.00003 1.87903 A7 1.93900 -0.00001 -0.00012 0.00002 -0.00009 1.93891 A8 1.84968 0.00000 0.00007 0.00003 0.00010 1.84978 A9 1.91493 0.00001 0.00016 -0.00009 0.00007 1.91500 A10 1.95325 0.00001 0.00008 -0.00007 0.00001 1.95326 A11 1.94523 0.00001 -0.00001 0.00003 0.00003 1.94526 A12 1.85765 -0.00002 -0.00018 0.00007 -0.00011 1.85754 A13 2.03567 0.00001 0.00012 -0.00006 0.00006 2.03573 A14 2.19192 -0.00002 -0.00018 0.00010 -0.00008 2.19184 A15 2.05534 0.00001 0.00006 -0.00004 0.00003 2.05536 A16 2.11734 -0.00000 -0.00005 0.00003 -0.00002 2.11732 A17 2.01720 0.00000 0.00015 -0.00009 0.00006 2.01726 A18 2.14863 0.00000 -0.00010 0.00006 -0.00004 2.14859 A19 2.10072 -0.00000 0.00001 -0.00001 0.00000 2.10072 A20 2.09200 -0.00000 0.00001 -0.00001 -0.00000 2.09200 A21 2.09047 0.00000 -0.00002 0.00003 0.00000 2.09047 A22 2.07737 0.00000 0.00002 -0.00001 0.00001 2.07738 A23 2.10501 0.00000 -0.00001 0.00000 -0.00000 2.10500 A24 2.10081 -0.00000 -0.00001 0.00000 -0.00001 2.10080 A25 2.09845 -0.00000 -0.00005 0.00003 -0.00001 2.09843 A26 2.09381 0.00000 -0.00004 0.00002 -0.00002 2.09380 A27 2.09092 0.00000 0.00008 -0.00005 0.00003 2.09095 A28 2.11715 -0.00000 0.00000 -0.00001 -0.00000 2.11714 A29 2.09705 -0.00000 -0.00011 0.00007 -0.00005 2.09701 A30 2.06894 0.00000 0.00011 -0.00006 0.00005 2.06899 A31 2.03427 -0.00001 0.00006 -0.00009 -0.00003 2.03423 A32 2.19883 0.00000 -0.00016 0.00012 -0.00004 2.19879 A33 2.04980 0.00001 0.00009 -0.00002 0.00007 2.04988 A34 2.02325 -0.00001 0.00022 -0.00020 0.00002 2.02327 A35 2.12064 -0.00000 -0.00008 0.00003 -0.00005 2.12059 A36 2.13902 0.00001 -0.00014 0.00017 0.00003 2.13905 A37 2.10102 -0.00000 0.00002 -0.00002 0.00000 2.10102 A38 2.09145 0.00000 0.00000 0.00003 0.00004 2.09149 A39 2.09065 -0.00000 -0.00002 -0.00001 -0.00004 2.09062 A40 2.07600 0.00000 -0.00000 0.00002 0.00002 2.07602 A41 2.10533 -0.00001 -0.00004 -0.00003 -0.00007 2.10526 A42 2.10180 0.00000 0.00003 0.00001 0.00005 2.10185 A43 2.09931 -0.00001 -0.00005 0.00001 -0.00003 2.09927 A44 2.09444 0.00001 0.00007 -0.00001 0.00006 2.09450 A45 2.08942 -0.00000 -0.00003 0.00000 -0.00003 2.08939 A46 2.11933 -0.00000 0.00001 -0.00002 -0.00001 2.11932 A47 2.09870 0.00000 0.00000 0.00002 0.00003 2.09872 A48 2.06501 -0.00000 -0.00001 -0.00000 -0.00001 2.06500 A49 2.03228 -0.00000 0.00007 0.00000 0.00007 2.03235 A50 1.86864 0.00000 0.00007 -0.00000 0.00007 1.86871 A51 1.92076 0.00000 -0.00009 0.00005 -0.00005 1.92071 A52 1.90094 -0.00000 -0.00016 0.00004 -0.00011 1.90083 A53 1.87045 0.00000 0.00019 -0.00012 0.00007 1.87051 A54 1.86423 -0.00000 -0.00010 0.00004 -0.00006 1.86417 A55 1.95783 0.00000 -0.00001 0.00001 -0.00000 1.95783 A56 1.96270 0.00001 0.00014 0.00000 0.00014 1.96284 A57 1.91689 -0.00000 -0.00004 0.00001 -0.00003 1.91686 A58 1.86884 -0.00001 -0.00001 -0.00005 -0.00005 1.86879 A59 1.91289 0.00000 -0.00007 0.00001 -0.00007 1.91283 A60 1.84034 0.00000 -0.00001 0.00001 0.00001 1.84035 A61 1.92352 -0.00000 -0.00002 -0.00002 -0.00004 1.92348 A62 1.91769 0.00000 -0.00008 0.00006 -0.00002 1.91767 A63 1.92058 -0.00000 0.00008 -0.00005 0.00003 1.92061 A64 1.90536 0.00000 -0.00003 0.00002 -0.00001 1.90535 A65 1.89793 0.00000 0.00007 -0.00001 0.00006 1.89799 A66 1.89840 0.00000 -0.00001 0.00000 -0.00001 1.89839 A67 1.89152 0.00000 -0.00001 -0.00001 -0.00002 1.89150 A68 1.79134 0.00000 0.00009 -0.00003 0.00006 1.79140 A69 1.93739 0.00000 0.00003 0.00004 0.00007 1.93746 A70 1.89343 0.00000 0.00002 -0.00003 -0.00001 1.89342 A71 1.94246 0.00000 -0.00002 0.00003 0.00001 1.94247 A72 1.98332 -0.00000 -0.00007 -0.00001 -0.00007 1.98325 A73 1.91263 -0.00000 -0.00004 -0.00000 -0.00005 1.91258 A74 1.79641 -0.00000 0.00011 0.00002 0.00013 1.79654 A75 1.98532 -0.00001 -0.00021 0.00004 -0.00018 1.98514 A76 1.94156 0.00000 0.00011 -0.00001 0.00010 1.94166 A77 1.89295 0.00001 0.00004 0.00001 0.00005 1.89300 A78 1.94035 -0.00000 -0.00000 -0.00007 -0.00007 1.94028 A79 1.90495 -0.00000 -0.00004 0.00001 -0.00003 1.90492 A80 1.89858 0.00000 0.00019 -0.00000 0.00019 1.89877 D1 0.93039 0.00001 0.00045 0.00004 0.00049 0.93089 D2 3.05573 0.00001 0.00052 -0.00001 0.00052 3.05625 D3 -1.22842 -0.00000 0.00043 0.00005 0.00047 -1.22795 D4 3.10540 0.00000 0.00043 0.00005 0.00048 3.10589 D5 -1.05244 0.00001 0.00050 0.00000 0.00050 -1.05194 D6 0.94659 -0.00001 0.00041 0.00005 0.00046 0.94705 D7 -1.13475 0.00000 0.00037 0.00004 0.00041 -1.13433 D8 0.99059 0.00001 0.00044 -0.00001 0.00044 0.99103 D9 2.98963 -0.00001 0.00035 0.00005 0.00039 2.99002 D10 -2.99651 0.00000 -0.00008 -0.00014 -0.00022 -2.99672 D11 -0.86548 -0.00000 -0.00018 -0.00008 -0.00027 -0.86574 D12 1.15439 -0.00000 -0.00031 -0.00001 -0.00032 1.15407 D13 1.09420 -0.00000 -0.00021 -0.00007 -0.00029 1.09391 D14 -3.05795 -0.00000 -0.00032 -0.00002 -0.00033 -3.05829 D15 -1.03809 -0.00000 -0.00045 0.00006 -0.00039 -1.03848 D16 -0.97318 0.00000 -0.00028 0.00001 -0.00027 -0.97345 D17 1.15786 0.00000 -0.00038 0.00006 -0.00032 1.15754 D18 -3.10547 0.00000 -0.00051 0.00013 -0.00037 -3.10584 D19 -2.11698 0.00001 0.00018 0.00021 0.00039 -2.11660 D20 0.99947 0.00001 0.00030 0.00017 0.00047 0.99994 D21 -0.00080 0.00000 0.00013 0.00022 0.00034 -0.00046 D22 3.11566 0.00000 0.00025 0.00018 0.00043 3.11608 D23 2.12823 0.00000 0.00005 0.00026 0.00031 2.12855 D24 -1.03850 0.00001 0.00017 0.00023 0.00040 -1.03810 D25 2.49155 0.00000 -0.00002 0.00000 -0.00001 2.49154 D26 -0.62361 -0.00000 -0.00012 -0.00003 -0.00015 -0.62377 D27 0.33639 -0.00000 0.00002 0.00002 0.00004 0.33643 D28 -2.77877 -0.00000 -0.00009 -0.00002 -0.00010 -2.77887 D29 -1.79771 -0.00000 0.00004 0.00003 0.00007 -1.79764 D30 1.37031 -0.00001 -0.00006 -0.00000 -0.00006 1.37024 D31 3.11997 -0.00000 0.00024 -0.00017 0.00008 3.12004 D32 -0.01665 -0.00000 0.00019 -0.00014 0.00005 -0.01660 D33 0.00148 -0.00000 0.00014 -0.00014 -0.00000 0.00147 D34 -3.13514 -0.00000 0.00008 -0.00011 -0.00003 -3.13517 D35 -3.11458 0.00000 -0.00021 0.00013 -0.00008 -3.11467 D36 0.03695 0.00000 -0.00013 0.00008 -0.00004 0.03690 D37 0.00162 0.00000 -0.00009 0.00010 0.00000 0.00162 D38 -3.13004 0.00000 -0.00001 0.00005 0.00004 -3.12999 D39 -0.00341 0.00000 -0.00008 0.00008 -0.00000 -0.00341 D40 3.13971 0.00000 -0.00020 0.00013 -0.00007 3.13964 D41 3.13283 0.00000 -0.00002 0.00005 0.00003 3.13285 D42 -0.00725 0.00000 -0.00014 0.00010 -0.00004 -0.00728 D43 0.00219 0.00000 -0.00002 0.00002 -0.00000 0.00219 D44 -3.14064 -0.00000 0.00002 -0.00004 -0.00002 -3.14066 D45 -3.14092 0.00000 0.00010 -0.00003 0.00007 -3.14086 D46 -0.00057 -0.00000 0.00014 -0.00009 0.00005 -0.00052 D47 0.00086 -0.00000 0.00007 -0.00006 0.00000 0.00087 D48 3.13813 -0.00000 0.00012 -0.00008 0.00004 3.13818 D49 -3.13949 0.00000 0.00002 -0.00000 0.00002 -3.13947 D50 -0.00223 0.00000 0.00008 -0.00002 0.00006 -0.00216 D51 -0.00281 -0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D52 3.12900 -0.00000 -0.00009 0.00005 -0.00004 3.12896 D53 -3.14008 -0.00000 -0.00006 0.00002 -0.00004 -3.14013 D54 -0.00827 -0.00000 -0.00015 0.00007 -0.00008 -0.00835 D55 -0.02500 -0.00001 -0.00051 0.00015 -0.00036 -0.02536 D56 3.14127 -0.00001 -0.00026 0.00002 -0.00024 3.14103 D57 3.09250 -0.00000 -0.00042 0.00018 -0.00024 3.09226 D58 -0.02442 -0.00000 -0.00017 0.00005 -0.00011 -0.02454 D59 3.12533 0.00000 0.00006 0.00007 0.00013 3.12546 D60 0.00245 0.00001 -0.00007 0.00021 0.00015 0.00259 D61 0.01038 0.00000 -0.00004 0.00003 -0.00001 0.01037 D62 -3.11250 0.00000 -0.00017 0.00018 0.00001 -3.11250 D63 0.02066 0.00000 0.00019 -0.00006 0.00014 0.02079 D64 -3.13300 0.00000 0.00043 -0.00010 0.00033 -3.13267 D65 -3.09461 0.00000 0.00046 -0.00019 0.00027 -3.09434 D66 0.03492 0.00001 0.00070 -0.00023 0.00047 0.03539 D67 -0.00199 -0.00000 -0.00001 -0.00003 -0.00003 -0.00202 D68 3.12871 -0.00000 -0.00043 0.00023 -0.00020 3.12851 D69 -3.13153 -0.00000 -0.00025 0.00002 -0.00023 -3.13176 D70 -0.00083 -0.00000 -0.00067 0.00028 -0.00039 -0.00123 D71 -0.01182 -0.00000 -0.00020 0.00011 -0.00009 -0.01191 D72 3.12397 -0.00000 -0.00038 0.00015 -0.00023 3.12374 D73 3.14065 -0.00000 0.00022 -0.00015 0.00008 3.14073 D74 -0.00675 -0.00000 0.00004 -0.00011 -0.00007 -0.00681 D75 0.00756 0.00000 0.00023 -0.00012 0.00011 0.00767 D76 3.13079 -0.00000 0.00036 -0.00026 0.00009 3.13089 D77 -3.12824 0.00000 0.00041 -0.00016 0.00025 -3.12799 D78 -0.00501 0.00000 0.00054 -0.00030 0.00024 -0.00478 D79 -3.07954 0.00000 0.00031 -0.00000 0.00030 -3.07924 D80 -0.97174 0.00000 0.00039 -0.00005 0.00034 -0.97140 D81 1.07180 0.00000 0.00044 -0.00003 0.00041 1.07221 D82 1.08966 0.00000 0.00029 -0.00003 0.00025 1.08992 D83 -3.08572 -0.00000 0.00037 -0.00008 0.00029 -3.08544 D84 -1.04218 0.00000 0.00042 -0.00006 0.00036 -1.04182 D85 -0.92108 0.00000 0.00039 -0.00004 0.00035 -0.92073 D86 1.18672 -0.00000 0.00047 -0.00009 0.00038 1.18710 D87 -3.05292 0.00000 0.00052 -0.00006 0.00045 -3.05247 D88 -3.07414 0.00000 0.00006 -0.00015 -0.00009 -3.07423 D89 -0.97379 0.00000 -0.00005 -0.00010 -0.00015 -0.97394 D90 1.11608 0.00000 -0.00006 -0.00009 -0.00016 1.11592 D91 1.04786 -0.00000 -0.00010 -0.00013 -0.00023 1.04763 D92 -3.13498 -0.00000 -0.00021 -0.00008 -0.00029 -3.13527 D93 -1.04510 -0.00000 -0.00023 -0.00007 -0.00030 -1.04540 D94 -0.94002 0.00000 -0.00005 -0.00012 -0.00018 -0.94020 D95 1.16032 -0.00000 -0.00016 -0.00008 -0.00024 1.16009 D96 -3.03299 -0.00000 -0.00017 -0.00007 -0.00024 -3.03323 D97 1.87002 -0.00001 -0.00085 -0.00022 -0.00107 1.86894 D98 -2.25498 -0.00001 -0.00078 -0.00024 -0.00102 -2.25600 D99 -0.21859 -0.00001 -0.00088 -0.00024 -0.00112 -0.21971 D100 -2.30441 0.00000 0.00111 0.00022 0.00132 -2.30308 D101 1.82043 0.00000 0.00120 0.00019 0.00139 1.82182 D102 -0.18576 0.00001 0.00125 0.00023 0.00148 -0.18428 D103 0.50184 0.00000 0.00021 0.00015 0.00036 0.50221 D104 -1.57503 0.00000 0.00017 0.00012 0.00028 -1.57474 D105 2.60571 -0.00000 0.00019 0.00011 0.00030 2.60601 D106 -0.59856 0.00000 0.00056 -0.00001 0.00055 -0.59801 D107 -2.64274 -0.00000 0.00055 -0.00005 0.00050 -2.64224 D108 1.48069 0.00000 0.00068 -0.00008 0.00059 1.48129 D109 1.47475 0.00001 0.00064 0.00004 0.00068 1.47542 D110 -0.56943 0.00000 0.00062 -0.00000 0.00062 -0.56880 D111 -2.72918 0.00000 0.00075 -0.00004 0.00071 -2.72846 D112 -2.63927 0.00000 0.00051 0.00006 0.00057 -2.63870 D113 1.59975 -0.00000 0.00050 0.00002 0.00051 1.60026 D114 -0.56001 -0.00000 0.00063 -0.00002 0.00061 -0.55940 D115 0.48332 -0.00001 -0.00113 -0.00014 -0.00127 0.48205 D116 2.59191 -0.00001 -0.00130 -0.00009 -0.00138 2.59053 D117 -1.59679 -0.00001 -0.00132 -0.00011 -0.00142 -1.59821 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004099 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-9.170234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463048 0.477222 0.162654 2 6 0 0.386809 0.435831 1.742781 3 8 0 1.602811 0.518575 2.284274 4 6 0 -0.530142 1.649025 2.165637 5 6 0 0.040286 2.598249 3.013599 6 6 0 -0.672459 3.720609 3.426942 7 6 0 -1.981042 3.922222 2.994538 8 6 0 -2.564594 2.984163 2.146333 9 6 0 -1.845234 1.861904 1.740519 10 1 0 -2.330067 1.143366 1.089719 11 1 0 -3.585281 3.124577 1.802377 12 1 0 -2.540082 4.796252 3.313613 13 1 0 -0.205558 4.444268 4.089325 14 1 0 1.063262 2.401312 3.316398 15 6 0 -0.362280 -0.871348 2.204981 16 6 0 0.118792 -1.491242 3.360949 17 1 0 0.983077 -1.027468 3.822841 18 6 0 -0.465444 -2.649688 3.860949 19 6 0 -1.541384 -3.239134 3.198730 20 6 0 -2.020349 -2.648620 2.034016 21 6 0 -1.438731 -1.477246 1.548764 22 1 0 -1.830511 -1.049850 0.633096 23 1 0 -2.846959 -3.102459 1.495218 24 1 0 -1.992648 -4.150102 3.578864 25 1 0 -0.074547 -3.104544 4.766736 26 6 0 1.424089 -0.580912 -0.365632 27 6 0 1.743011 -0.525133 -1.854313 28 6 0 2.641734 -1.676427 -2.294087 29 1 0 2.905327 -1.567750 -3.348335 30 1 0 3.554021 -1.684272 -1.695683 31 1 0 2.124332 -2.627875 -2.158128 32 8 0 0.552741 -0.576586 -2.677445 33 6 0 0.331642 0.714152 -3.225729 34 6 0 1.739431 1.286327 -3.308740 35 8 0 2.375260 0.730031 -2.172004 36 1 0 1.777095 2.374529 -3.228038 37 1 0 2.241776 0.975881 -4.236481 38 1 0 -0.304491 1.316513 -2.568050 39 1 0 -0.152320 0.599070 -4.198298 40 1 0 2.354467 -0.480600 0.200096 41 1 0 1.032457 -1.581831 -0.156169 42 1 0 -0.521235 0.374690 -0.306749 43 1 0 0.846194 1.470287 -0.084182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582507 0.000000 3 O 2.408742 1.333687 0.000000 4 C 2.524181 1.578432 2.416915 0.000000 5 C 3.578459 2.532017 2.701563 1.394795 0.000000 6 C 4.739674 3.840340 4.090912 2.429527 1.392318 7 C 5.085387 4.396423 4.993324 2.821278 2.416409 8 C 4.402993 3.920157 4.844111 2.433508 2.772450 9 C 3.120123 2.648718 3.740215 1.398395 2.391259 10 H 3.017398 2.882450 4.157506 2.157086 3.381800 11 H 5.107460 4.796917 5.825784 3.412197 3.858603 12 H 6.131994 5.481558 6.043312 3.906756 3.402870 13 H 5.621675 4.682386 4.683959 3.408712 2.150678 14 H 3.742790 2.607100 2.213841 2.104548 1.084873 15 C 2.582810 1.575906 2.408268 2.526263 3.585251 16 C 3.771266 2.530594 2.720460 3.422157 4.104966 17 H 3.991426 2.612169 2.267489 3.492816 3.832695 18 C 4.931232 3.838411 4.098960 4.621385 5.339907 19 C 5.200654 4.398077 4.984231 5.097448 6.050701 20 C 4.409098 3.923400 4.818822 4.550582 5.721489 21 C 3.059086 2.651434 3.711502 3.313553 4.576340 22 H 2.795295 2.890529 4.119956 3.365051 4.740812 23 H 5.054305 4.799796 5.790937 5.328574 6.568085 24 H 6.254043 5.483046 6.033227 6.145405 7.070543 25 H 5.857954 4.678825 4.701398 5.437802 5.967288 26 C 1.523920 2.560298 2.874511 3.898585 4.841609 27 C 2.590594 3.962553 4.270467 5.104331 6.029209 28 C 3.926888 5.083564 5.182546 6.403793 7.294650 29 H 4.740641 6.023017 6.146184 7.249412 8.126390 30 H 4.204710 5.133138 4.949729 6.534604 7.270740 31 H 4.217526 5.255699 5.468735 6.635741 7.642145 32 O 3.030630 4.537722 5.188514 5.438881 6.536831 33 C 3.399198 4.976605 5.658114 5.539268 6.524103 34 C 3.786078 5.298188 5.647116 5.937282 6.676841 35 O 3.028382 4.400686 4.527671 5.301042 5.986052 36 H 4.101620 5.513664 5.818979 5.911128 6.482637 37 H 4.771261 6.283641 6.567926 7.008836 7.748697 38 H 2.958086 4.453848 5.274424 4.750714 5.737292 39 H 4.405840 5.967724 6.716450 6.461024 7.486339 40 H 2.120446 2.662969 2.430460 4.088964 4.769753 41 H 2.159994 2.844966 3.269980 4.274451 5.338998 42 H 1.095293 2.242511 3.353457 2.781493 4.035372 43 H 1.092661 2.149169 2.662294 2.643470 3.393822 6 7 8 9 10 6 C 0.000000 7 C 1.392842 0.000000 8 C 2.400518 1.392817 0.000000 9 C 2.770235 2.415764 1.393423 0.000000 10 H 3.853888 3.387062 2.135407 1.083929 0.000000 11 H 3.388067 2.151992 1.086197 2.150798 2.451252 12 H 2.158209 1.085478 2.155646 3.401152 4.281750 13 H 1.086477 2.150218 3.387061 3.856686 4.940357 14 H 2.183000 3.418266 3.856177 3.351671 4.249142 15 C 4.761876 5.120752 4.440562 3.144128 3.029038 16 C 5.271984 5.818002 5.357713 4.210317 4.254004 17 H 5.043983 5.828509 5.611580 4.547953 4.812421 18 C 6.388419 6.799831 6.251929 5.172476 5.054087 19 C 7.017487 7.177744 6.394053 5.314065 4.927094 20 C 6.657637 6.640792 5.660129 4.523454 3.920049 21 C 5.579643 5.615925 4.639916 3.369264 2.805853 22 H 5.648357 5.506411 4.370586 3.115271 2.295269 23 H 7.417161 7.234910 6.127858 5.070358 4.296352 24 H 7.982109 8.093453 7.299109 6.288518 5.859223 25 H 6.981064 7.493387 7.080903 6.079385 6.054136 26 C 6.105916 6.569922 5.910103 4.592570 4.380054 27 C 7.193919 7.560350 6.846589 5.612154 5.295393 28 C 8.534755 8.982454 8.279147 6.995049 6.642303 29 H 9.309762 9.708163 8.990624 7.760592 7.379420 30 H 8.562544 9.168853 8.601908 7.316748 7.097641 31 H 8.906082 9.290201 8.485834 7.149477 6.679255 32 O 7.565086 7.670118 6.757628 5.587031 5.045824 33 C 7.369195 7.371020 6.511542 5.542539 5.088420 34 C 7.557271 7.779536 7.152978 6.219014 5.993972 35 O 7.041331 7.473996 6.937673 5.865283 5.740191 36 H 7.218102 7.432321 6.935832 6.170138 6.085028 37 H 8.646060 8.876979 8.238610 7.294739 7.021269 38 H 6.469544 6.367333 5.487670 4.608157 4.184760 39 H 8.255836 8.131694 7.194586 6.303194 5.744734 40 H 6.101227 6.781621 6.323732 5.049526 5.037218 41 H 6.622786 7.021590 6.252087 4.872150 4.503944 42 H 5.015823 5.061078 4.123381 2.855886 2.410987 43 H 4.438270 4.846004 4.347469 3.275161 3.401993 11 12 13 14 15 11 H 0.000000 12 H 2.484104 0.000000 13 H 4.288851 2.485080 0.000000 14 H 4.942097 4.326642 2.526062 0.000000 15 C 5.149489 6.171999 5.641905 3.738679 0.000000 16 C 6.120055 6.826743 5.988824 4.005744 1.397125 17 H 6.495509 6.825516 5.605690 3.466907 2.109936 18 C 6.878462 7.748917 7.102388 5.305288 2.432153 19 C 6.828186 8.098025 7.849347 6.213908 2.825638 20 C 5.986023 7.571896 7.604396 6.054335 2.436621 21 C 5.084168 6.609420 6.560449 4.942439 1.398742 22 H 4.676780 6.470361 6.691138 5.242571 2.158330 23 H 6.278172 8.111126 8.405920 6.992712 3.413980 24 H 7.655934 8.967011 8.793035 7.233844 3.910995 25 H 7.740453 8.403154 7.580278 5.806250 3.410652 26 C 6.597325 7.626623 6.910487 4.751968 3.143807 27 C 7.421756 8.565599 7.988661 5.980167 4.585846 28 C 8.866023 10.009649 9.290744 7.113161 5.469357 29 H 9.522382 10.702081 10.056876 7.972786 6.480860 30 H 9.291452 10.209228 9.228205 6.929418 5.586899 31 H 9.020864 10.335104 9.719788 7.509263 5.320277 32 O 7.133767 8.621236 8.460093 6.712276 4.976166 33 C 6.814270 8.226380 8.228753 6.795675 5.699820 34 C 7.606263 8.630722 8.275684 6.752248 6.282823 35 O 7.553649 8.413485 7.724017 5.885327 5.405232 36 H 7.390718 8.203411 7.858660 6.583305 6.680594 37 H 8.662523 9.719327 9.345491 7.776036 7.189284 38 H 5.756154 7.190300 7.356174 6.137936 5.250895 39 H 7.360129 8.930092 9.136361 7.822811 6.573294 40 H 7.130583 7.841924 6.777475 4.436662 3.398965 41 H 6.878204 8.092117 7.474676 5.284420 2.832862 42 H 4.625869 6.060773 5.998882 4.443536 2.808321 43 H 5.092518 5.837286 5.231530 3.532402 3.490549 16 17 18 19 20 16 C 0.000000 17 H 1.084168 0.000000 18 C 1.390442 2.175147 0.000000 19 C 2.416118 3.413778 1.394140 0.000000 20 C 2.770596 3.853388 2.399046 1.390925 0.000000 21 C 2.389578 3.352444 2.769135 2.416024 1.394944 22 H 3.381684 4.253381 3.852523 3.385120 2.134170 23 H 3.856508 4.938886 3.387227 2.150619 1.086074 24 H 3.402235 4.320337 2.159437 1.085359 2.154477 25 H 2.148572 2.514707 1.086344 2.151364 3.385524 26 C 4.052149 4.235234 5.070913 5.344610 4.679518 27 C 5.547109 5.749775 6.485001 6.609561 5.813019 28 C 6.195075 6.370957 6.963208 7.078952 6.435267 29 H 7.265337 7.443971 8.031592 8.088932 7.375654 30 H 6.116174 6.123337 6.925626 7.234364 6.776004 31 H 5.981165 6.295693 6.552610 6.519742 5.895158 32 O 6.122671 6.530099 6.934338 6.782621 5.754301 33 C 6.949344 7.289715 7.884908 7.772410 6.671208 34 C 7.404466 7.535593 8.471017 8.578503 7.626585 35 O 6.374893 6.400401 7.475869 7.742038 6.958970 36 H 7.817218 7.868858 8.973599 9.155810 8.206206 37 H 8.265271 8.399429 9.275892 9.346712 8.403681 38 H 6.573863 6.927883 7.555706 7.452487 6.312326 39 H 7.847618 8.262773 8.695052 8.448510 7.271778 40 H 4.001329 3.912040 5.104771 5.637284 5.215611 41 H 3.634984 4.017745 4.418288 4.541658 3.905711 42 H 4.164534 4.613297 5.149727 5.137004 4.106937 43 H 4.600945 4.639218 5.853089 6.217450 5.446947 21 22 23 24 25 21 C 0.000000 22 H 1.083793 0.000000 23 H 2.151115 2.447372 0.000000 24 H 3.401807 4.279650 2.483744 0.000000 25 H 3.855443 4.938842 4.288252 2.486633 0.000000 26 C 3.558661 3.436536 5.297436 6.322362 5.912346 27 C 4.755096 4.385498 6.239375 7.524292 7.334520 28 C 5.608687 5.381633 6.820422 7.879602 7.698891 29 H 6.546801 6.208717 7.674903 8.868190 8.780420 30 H 5.957925 5.900753 7.291478 8.041561 7.546294 31 H 5.268815 5.091353 6.187561 7.223557 7.281211 32 O 4.757939 4.106524 5.945512 7.641362 7.886691 33 C 5.543665 4.762051 6.852544 8.681346 8.867183 34 C 6.429105 5.808638 7.960806 9.535317 9.369290 35 O 5.767383 5.359577 7.443660 8.715894 8.297689 36 H 6.927881 6.296788 8.584196 10.154589 9.867382 37 H 7.282378 6.663324 8.682193 10.260881 10.152495 38 H 5.102915 4.263302 6.519325 8.397518 8.567246 39 H 6.244570 5.373790 7.306060 9.296541 9.700239 40 H 4.147355 4.245653 5.967104 6.616550 5.799948 41 H 3.004081 3.017040 4.482105 5.449564 5.270590 42 H 2.777480 2.151005 4.554849 6.143028 6.168051 43 H 4.071283 3.745707 6.086370 7.284621 6.731140 26 27 28 29 30 26 C 0.000000 27 C 1.523481 0.000000 28 C 2.530168 1.525314 0.000000 29 H 3.473389 2.161048 1.092122 0.000000 30 H 2.742818 2.156044 1.091062 1.779224 0.000000 31 H 2.809527 2.158526 1.091533 1.774940 1.774331 32 O 2.470576 1.448080 2.391758 2.639538 3.346417 33 C 3.324272 2.325634 3.452441 3.441797 4.298512 34 C 3.499701 2.323092 3.259077 3.083284 3.836554 35 O 2.426165 1.440868 2.424242 2.635246 2.728592 36 H 4.129480 3.208788 4.246188 4.102310 4.688224 37 H 4.251551 2.859464 3.311737 2.774737 3.905644 38 H 3.382137 2.844880 4.208680 4.385287 4.965264 39 H 4.308915 3.217200 4.075616 3.842753 5.021324 40 H 1.093487 2.143935 2.780912 3.751893 2.545925 41 H 1.095030 2.122544 2.677576 3.701049 2.956160 42 H 2.168163 2.886425 4.261569 4.976510 4.772439 43 H 2.149557 2.814134 4.243755 4.911659 4.458757 31 32 33 34 35 31 H 0.000000 32 O 2.635788 0.000000 33 C 3.939880 1.419684 0.000000 34 C 4.097931 2.297218 1.521889 0.000000 35 O 3.367297 2.298759 2.299340 1.416303 0.000000 36 H 5.127312 3.242110 2.201407 1.091840 2.043865 37 H 4.161779 2.773732 2.176864 1.099741 2.083345 38 H 4.650313 2.081018 1.095465 2.174201 2.771620 39 H 4.445066 2.047504 1.092407 2.200536 3.242172 40 H 3.197651 3.396420 4.153978 3.976460 2.663253 41 H 2.508832 2.756352 3.896778 4.320283 3.348345 42 H 4.409312 2.771020 3.059915 3.866994 3.463398 43 H 4.767581 3.316748 3.271975 3.351043 2.691659 36 37 38 39 40 36 H 0.000000 37 H 1.785806 0.000000 38 H 2.426516 3.063196 0.000000 39 H 2.795766 2.423870 1.787621 0.000000 40 H 4.498580 4.670894 4.238196 5.176441 0.000000 41 H 5.063956 4.965208 4.000624 4.743293 1.757084 42 H 4.220853 4.841328 2.459165 3.915431 3.042709 43 H 3.401185 4.408365 2.741774 4.322268 2.482270 41 42 43 41 H 0.000000 42 H 2.502920 0.000000 43 H 3.058644 1.766276 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664606 0.348589 -0.113551 2 6 0 0.758185 0.034077 -0.730864 3 8 0 0.705013 -0.006911 -2.062859 4 6 0 1.718060 1.175757 -0.214479 5 6 0 2.350213 1.949181 -1.187953 6 6 0 3.197214 2.998396 -0.841131 7 6 0 3.429523 3.302421 0.498127 8 6 0 2.804646 2.540333 1.482348 9 6 0 1.961351 1.489752 1.126313 10 1 0 1.498649 0.907068 1.914531 11 1 0 2.977489 2.762056 2.531532 12 1 0 4.088421 4.120072 0.773012 13 1 0 3.678899 3.584515 -1.618869 14 1 0 2.131772 1.678940 -2.215671 15 6 0 1.310094 -1.316053 -0.134187 16 6 0 2.025118 -2.138934 -1.008011 17 1 0 2.114392 -1.782847 -2.028135 18 6 0 2.558449 -3.353041 -0.589883 19 6 0 2.368564 -3.793032 0.719307 20 6 0 1.640592 -2.997597 1.597951 21 6 0 1.123335 -1.773275 1.174457 22 1 0 0.552450 -1.183850 1.882465 23 1 0 1.468052 -3.331363 2.616964 24 1 0 2.772793 -4.745683 1.046508 25 1 0 3.117001 -3.967755 -1.290091 26 6 0 -1.714618 -0.623081 -0.638591 27 6 0 -3.163003 -0.315943 -0.279649 28 6 0 -4.120637 -1.393318 -0.778428 29 1 0 -5.153116 -1.108583 -0.564783 30 1 0 -4.001114 -1.526408 -1.854726 31 1 0 -3.908301 -2.341717 -0.281542 32 8 0 -3.365362 -0.195635 1.149167 33 6 0 -3.562250 1.175680 1.459384 34 6 0 -4.180941 1.720966 0.180310 35 8 0 -3.542749 0.960478 -0.829780 36 1 0 -3.967769 2.777264 0.004505 37 1 0 -5.269557 1.565551 0.166387 38 1 0 -2.609663 1.668632 1.682141 39 1 0 -4.221325 1.243130 2.327960 40 1 0 -1.616240 -0.644419 -1.727435 41 1 0 -1.500802 -1.635895 -0.281408 42 1 0 -0.654202 0.352189 0.981686 43 1 0 -0.908766 1.360384 -0.446064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3380344 0.2075934 0.1553775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.3964509296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.74D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000030 0.000039 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -962.629752948 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0042 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 -0.000010303 0.000018619 0.000025579 2 6 0.000008320 -0.000034595 0.000000633 3 8 0.000007942 0.000002313 0.000006544 4 6 -0.000005203 0.000007812 -0.000005722 5 6 0.000001871 0.000008180 -0.000003037 6 6 -0.000018717 0.000006010 -0.000002674 7 6 0.000014683 0.000002157 0.000005650 8 6 0.000005969 -0.000008823 -0.000007317 9 6 -0.000009807 0.000008791 0.000006152 10 1 -0.000003871 -0.000002161 -0.000000448 11 1 -0.000002207 -0.000002471 0.000000271 12 1 -0.000001789 0.000000359 -0.000000518 13 1 0.000002871 0.000001892 -0.000002862 14 1 0.000001124 -0.000008717 0.000002803 15 6 0.000006274 0.000030127 -0.000025666 16 6 -0.000007579 -0.000034257 0.000024895 17 1 0.000003026 0.000013691 -0.000006192 18 6 0.000002337 0.000015953 -0.000004340 19 6 0.000006552 0.000002040 -0.000010683 20 6 0.000004510 -0.000003779 0.000006150 21 6 -0.000009342 -0.000000975 0.000004223 22 1 0.000003577 -0.000005250 -0.000004613 23 1 -0.000001629 0.000001604 0.000002214 24 1 -0.000002015 0.000002056 0.000006551 25 1 0.000001764 -0.000003836 -0.000000866 26 6 0.000006507 -0.000011756 0.000005446 27 6 -0.000023101 0.000000281 -0.000006974 28 6 0.000002732 0.000000769 0.000002834 29 1 -0.000001892 0.000001406 0.000000378 30 1 0.000001111 -0.000001681 0.000000560 31 1 -0.000001746 -0.000001225 0.000001391 32 8 0.000019354 -0.000001226 -0.000003959 33 6 -0.000011616 -0.000003552 0.000009976 34 6 0.000003207 0.000002097 0.000002605 35 8 0.000011487 -0.000003065 -0.000014100 36 1 -0.000003573 0.000002098 0.000000683 37 1 0.000000656 0.000000784 -0.000000254 38 1 0.000000541 -0.000000605 -0.000002812 39 1 -0.000000532 -0.000001912 -0.000001662 40 1 0.000000517 0.000002604 -0.000000005 41 1 0.000000139 -0.000000053 -0.000002091 42 1 -0.000004842 0.000000685 -0.000000839 43 1 0.000002689 -0.000002388 -0.000007905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034595 RMS 0.000008923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016720 RMS 0.000004114 Search for a local minimum. Step number 15 out of a maximum of 252 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 7 8 9 10 11 12 13 14 15 DE= -9.87D-08 DEPred=-9.17D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.04D-03 DXMaxT set to 2.23D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00249 0.00263 0.00327 0.00370 Eigenvalues --- 0.00531 0.00728 0.01039 0.01904 0.01966 Eigenvalues --- 0.02436 0.02725 0.02826 0.02838 0.02845 Eigenvalues --- 0.02847 0.02849 0.02855 0.02859 0.02861 Eigenvalues --- 0.02865 0.02868 0.02870 0.02875 0.02893 Eigenvalues --- 0.03074 0.03188 0.03858 0.04623 0.04761 Eigenvalues --- 0.04881 0.04967 0.05112 0.05611 0.05645 Eigenvalues --- 0.05705 0.06121 0.06639 0.07751 0.07858 Eigenvalues --- 0.08115 0.08978 0.09099 0.10224 0.10315 Eigenvalues --- 0.11003 0.11146 0.11998 0.12156 0.12547 Eigenvalues --- 0.14744 0.15736 0.15809 0.15958 0.15974 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16012 0.16019 0.16059 0.16217 0.18705 Eigenvalues --- 0.19362 0.19597 0.21622 0.21993 0.22006 Eigenvalues --- 0.22011 0.22092 0.22162 0.23096 0.23304 Eigenvalues --- 0.23825 0.25422 0.27166 0.28270 0.28389 Eigenvalues --- 0.28604 0.28742 0.29917 0.31535 0.31803 Eigenvalues --- 0.31894 0.31912 0.31962 0.32036 0.32114 Eigenvalues --- 0.32161 0.32217 0.32258 0.32340 0.32591 Eigenvalues --- 0.32834 0.33131 0.33164 0.33174 0.33205 Eigenvalues --- 0.33265 0.33281 0.33379 0.33442 0.34280 Eigenvalues --- 0.34925 0.37933 0.39262 0.42082 0.43279 Eigenvalues --- 0.44307 0.50232 0.50470 0.50728 0.51405 Eigenvalues --- 0.51814 0.56148 0.56401 0.56647 0.56773 Eigenvalues --- 0.56807 0.57345 0.59028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.44556508D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12891 0.16257 -0.14473 -0.17231 -0.04745 RFO-DIIS coefs: 0.07301 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045912 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99050 -0.00001 -0.00006 -0.00000 -0.00007 2.99044 R2 2.87979 0.00001 -0.00012 0.00011 -0.00002 2.87977 R3 2.06980 0.00000 0.00001 0.00001 0.00002 2.06982 R4 2.06483 0.00000 0.00001 -0.00000 0.00000 2.06483 R5 2.52030 0.00001 0.00012 -0.00009 0.00004 2.52034 R6 2.98280 0.00001 -0.00008 0.00006 -0.00002 2.98278 R7 2.97803 -0.00002 0.00003 -0.00006 -0.00003 2.97800 R8 2.63578 0.00000 -0.00004 0.00002 -0.00002 2.63576 R9 2.64258 0.00001 0.00002 0.00000 0.00002 2.64261 R10 2.63110 0.00001 0.00003 -0.00000 0.00003 2.63113 R11 2.05011 0.00000 -0.00002 0.00002 -0.00000 2.05011 R12 2.63209 -0.00001 0.00001 -0.00002 -0.00001 2.63208 R13 2.05314 0.00000 -0.00001 0.00001 -0.00000 2.05314 R14 2.63204 0.00001 0.00002 0.00000 0.00002 2.63207 R15 2.05126 0.00000 -0.00001 0.00001 -0.00000 2.05125 R16 2.63319 -0.00001 0.00000 -0.00002 -0.00001 2.63318 R17 2.05261 0.00000 -0.00001 0.00001 -0.00000 2.05261 R18 2.04833 0.00000 -0.00001 0.00001 0.00000 2.04833 R19 2.64018 0.00001 0.00001 0.00002 0.00003 2.64021 R20 2.64324 0.00001 -0.00008 0.00005 -0.00003 2.64321 R21 2.04878 0.00000 -0.00003 0.00002 -0.00000 2.04878 R22 2.62756 -0.00002 -0.00000 -0.00002 -0.00002 2.62753 R23 2.63454 -0.00000 0.00009 -0.00004 0.00004 2.63459 R24 2.05289 0.00000 -0.00001 0.00001 -0.00000 2.05289 R25 2.62847 -0.00001 -0.00005 0.00002 -0.00003 2.62843 R26 2.05103 0.00000 -0.00001 0.00001 -0.00000 2.05103 R27 2.63606 0.00000 0.00009 -0.00004 0.00006 2.63612 R28 2.05238 0.00000 -0.00001 0.00000 -0.00000 2.05238 R29 2.04807 0.00000 -0.00001 0.00001 -0.00000 2.04807 R30 2.87896 0.00001 -0.00002 0.00004 0.00002 2.87898 R31 2.06639 0.00000 -0.00002 0.00002 -0.00001 2.06638 R32 2.06931 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R33 2.88242 -0.00000 -0.00003 0.00001 -0.00002 2.88241 R34 2.73648 -0.00001 -0.00001 -0.00003 -0.00004 2.73644 R35 2.72285 0.00001 -0.00000 0.00002 0.00002 2.72287 R36 2.06381 -0.00000 -0.00001 -0.00000 -0.00001 2.06381 R37 2.06181 0.00000 -0.00001 0.00001 -0.00000 2.06180 R38 2.06270 0.00000 -0.00002 0.00001 -0.00000 2.06269 R39 2.68281 -0.00000 -0.00004 0.00001 -0.00003 2.68279 R40 2.87595 0.00001 0.00001 0.00002 0.00003 2.87598 R41 2.07013 -0.00000 -0.00000 -0.00000 -0.00001 2.07012 R42 2.06435 0.00000 -0.00001 0.00001 -0.00000 2.06435 R43 2.67642 -0.00000 0.00000 0.00000 0.00000 2.67643 R44 2.06328 0.00000 -0.00001 0.00001 0.00001 2.06329 R45 2.07821 0.00000 -0.00001 0.00001 -0.00001 2.07820 A1 1.93731 0.00001 0.00002 0.00001 0.00003 1.93734 A2 1.96295 -0.00000 0.00009 -0.00007 0.00001 1.96296 A3 1.84027 0.00000 -0.00012 0.00011 -0.00001 1.84026 A4 1.93174 0.00000 -0.00006 0.00004 -0.00002 1.93172 A5 1.90881 -0.00001 0.00009 -0.00009 0.00000 1.90881 A6 1.87903 0.00000 -0.00001 -0.00001 -0.00002 1.87901 A7 1.93891 0.00001 -0.00004 0.00003 -0.00002 1.93889 A8 1.84978 -0.00001 0.00003 -0.00007 -0.00004 1.84974 A9 1.91500 0.00000 0.00008 -0.00003 0.00005 1.91505 A10 1.95326 0.00000 0.00003 -0.00001 0.00002 1.95328 A11 1.94526 -0.00000 -0.00003 0.00004 0.00001 1.94527 A12 1.85754 0.00000 -0.00006 0.00003 -0.00002 1.85752 A13 2.03573 -0.00000 0.00005 -0.00003 0.00002 2.03575 A14 2.19184 0.00001 -0.00008 0.00005 -0.00003 2.19181 A15 2.05536 -0.00000 0.00003 -0.00002 0.00001 2.05537 A16 2.11732 0.00000 -0.00003 0.00002 -0.00001 2.11731 A17 2.01726 -0.00001 0.00007 -0.00007 0.00001 2.01727 A18 2.14859 0.00001 -0.00005 0.00005 0.00000 2.14859 A19 2.10072 -0.00000 0.00001 -0.00001 0.00000 2.10072 A20 2.09200 -0.00000 0.00000 -0.00001 -0.00001 2.09199 A21 2.09047 0.00000 -0.00001 0.00001 0.00001 2.09048 A22 2.07738 0.00000 0.00001 -0.00001 0.00000 2.07739 A23 2.10500 0.00000 -0.00000 0.00001 0.00000 2.10501 A24 2.10080 -0.00000 -0.00001 -0.00000 -0.00001 2.10079 A25 2.09843 0.00000 -0.00002 0.00002 -0.00000 2.09843 A26 2.09380 0.00000 -0.00002 0.00001 -0.00000 2.09379 A27 2.09095 -0.00000 0.00004 -0.00003 0.00001 2.09095 A28 2.11714 -0.00000 0.00000 -0.00000 -0.00000 2.11714 A29 2.09701 0.00000 -0.00005 0.00004 -0.00002 2.09699 A30 2.06899 -0.00000 0.00005 -0.00003 0.00002 2.06901 A31 2.03423 -0.00001 0.00002 -0.00004 -0.00002 2.03421 A32 2.19879 0.00001 -0.00007 0.00007 0.00000 2.19880 A33 2.04988 -0.00000 0.00005 -0.00003 0.00002 2.04989 A34 2.02327 -0.00002 0.00010 -0.00012 -0.00002 2.02325 A35 2.12059 0.00000 -0.00004 0.00003 -0.00001 2.12058 A36 2.13905 0.00001 -0.00006 0.00009 0.00003 2.13908 A37 2.10102 -0.00000 0.00001 -0.00001 -0.00000 2.10102 A38 2.09149 0.00000 0.00001 0.00001 0.00002 2.09151 A39 2.09062 -0.00000 -0.00002 -0.00000 -0.00002 2.09060 A40 2.07602 0.00000 0.00000 0.00001 0.00001 2.07603 A41 2.10526 -0.00000 -0.00003 -0.00000 -0.00003 2.10523 A42 2.10185 0.00000 0.00002 -0.00000 0.00002 2.10187 A43 2.09927 0.00000 -0.00002 0.00002 -0.00001 2.09926 A44 2.09450 -0.00000 0.00004 -0.00002 0.00002 2.09453 A45 2.08939 -0.00000 -0.00002 0.00000 -0.00001 2.08938 A46 2.11932 -0.00000 0.00000 -0.00001 -0.00001 2.11931 A47 2.09872 0.00000 0.00001 0.00001 0.00001 2.09874 A48 2.06500 -0.00000 -0.00001 -0.00000 -0.00001 2.06499 A49 2.03235 -0.00000 0.00003 -0.00001 0.00001 2.03236 A50 1.86871 -0.00000 0.00003 -0.00002 0.00001 1.86871 A51 1.92071 0.00000 -0.00003 0.00003 -0.00000 1.92071 A52 1.90083 0.00000 -0.00008 0.00004 -0.00004 1.90079 A53 1.87051 -0.00000 0.00009 -0.00006 0.00003 1.87054 A54 1.86417 0.00000 -0.00005 0.00003 -0.00001 1.86416 A55 1.95783 -0.00000 -0.00000 -0.00001 -0.00001 1.95781 A56 1.96284 0.00000 0.00008 -0.00002 0.00006 1.96290 A57 1.91686 0.00000 -0.00002 0.00002 0.00000 1.91686 A58 1.86879 -0.00000 -0.00002 -0.00000 -0.00002 1.86876 A59 1.91283 -0.00000 -0.00003 0.00001 -0.00003 1.91280 A60 1.84035 -0.00000 0.00000 -0.00000 0.00000 1.84035 A61 1.92348 -0.00000 -0.00000 -0.00003 -0.00003 1.92345 A62 1.91767 0.00000 -0.00004 0.00004 0.00000 1.91767 A63 1.92061 -0.00000 0.00003 -0.00003 0.00001 1.92061 A64 1.90535 0.00000 -0.00002 0.00002 0.00000 1.90535 A65 1.89799 0.00000 0.00003 -0.00001 0.00002 1.89801 A66 1.89839 -0.00000 -0.00000 0.00000 -0.00000 1.89838 A67 1.89150 0.00000 -0.00000 -0.00000 -0.00000 1.89150 A68 1.79140 -0.00000 0.00005 -0.00003 0.00002 1.79142 A69 1.93746 0.00000 0.00002 0.00002 0.00003 1.93749 A70 1.89342 0.00000 0.00001 -0.00002 -0.00000 1.89341 A71 1.94247 0.00000 -0.00001 0.00002 0.00001 1.94248 A72 1.98325 -0.00000 -0.00004 0.00000 -0.00004 1.98321 A73 1.91258 -0.00000 -0.00003 0.00001 -0.00002 1.91256 A74 1.79654 -0.00000 0.00005 0.00000 0.00006 1.79659 A75 1.98514 -0.00000 -0.00010 0.00003 -0.00007 1.98507 A76 1.94166 0.00000 0.00005 -0.00002 0.00003 1.94169 A77 1.89300 0.00000 0.00002 -0.00000 0.00002 1.89303 A78 1.94028 -0.00000 -0.00000 -0.00002 -0.00002 1.94026 A79 1.90492 0.00000 -0.00002 0.00001 -0.00001 1.90491 A80 1.89877 -0.00000 0.00009 -0.00000 0.00009 1.89886 D1 0.93089 0.00000 0.00011 0.00001 0.00011 0.93100 D2 3.05625 -0.00000 0.00013 -0.00003 0.00010 3.05635 D3 -1.22795 -0.00000 0.00012 -0.00004 0.00008 -1.22787 D4 3.10589 0.00000 0.00011 0.00002 0.00013 3.10601 D5 -1.05194 -0.00000 0.00013 -0.00002 0.00012 -1.05182 D6 0.94705 -0.00000 0.00012 -0.00003 0.00009 0.94715 D7 -1.13433 0.00000 0.00006 0.00004 0.00010 -1.13423 D8 0.99103 0.00000 0.00009 0.00000 0.00009 0.99112 D9 2.99002 0.00000 0.00008 -0.00001 0.00007 2.99009 D10 -2.99672 -0.00000 -0.00006 0.00005 -0.00002 -2.99674 D11 -0.86574 -0.00000 -0.00013 0.00007 -0.00006 -0.86580 D12 1.15407 -0.00000 -0.00018 0.00012 -0.00006 1.15400 D13 1.09391 -0.00000 -0.00015 0.00010 -0.00005 1.09387 D14 -3.05829 -0.00000 -0.00021 0.00012 -0.00009 -3.05838 D15 -1.03848 -0.00000 -0.00026 0.00017 -0.00009 -1.03857 D16 -0.97345 0.00000 -0.00015 0.00014 -0.00001 -0.97346 D17 1.15754 0.00000 -0.00022 0.00016 -0.00005 1.15748 D18 -3.10584 0.00000 -0.00027 0.00021 -0.00006 -3.10590 D19 -2.11660 0.00000 0.00031 0.00014 0.00045 -2.11615 D20 0.99994 0.00000 0.00035 0.00012 0.00046 1.00041 D21 -0.00046 0.00000 0.00029 0.00012 0.00041 -0.00005 D22 3.11608 0.00000 0.00033 0.00010 0.00043 3.11651 D23 2.12855 0.00000 0.00023 0.00019 0.00042 2.12896 D24 -1.03810 0.00000 0.00027 0.00017 0.00043 -1.03766 D25 2.49154 0.00001 0.00029 0.00007 0.00036 2.49189 D26 -0.62377 0.00001 0.00026 0.00006 0.00032 -0.62345 D27 0.33643 0.00000 0.00031 0.00002 0.00034 0.33677 D28 -2.77887 0.00000 0.00028 0.00001 0.00029 -2.77858 D29 -1.79764 -0.00000 0.00034 -0.00001 0.00032 -1.79732 D30 1.37024 -0.00000 0.00030 -0.00002 0.00028 1.37052 D31 3.12004 -0.00000 0.00008 -0.00010 -0.00002 3.12002 D32 -0.01660 -0.00000 0.00003 -0.00011 -0.00007 -0.01667 D33 0.00147 -0.00000 0.00005 -0.00008 -0.00004 0.00144 D34 -3.13517 -0.00000 -0.00000 -0.00009 -0.00009 -3.13526 D35 -3.11467 0.00000 -0.00008 0.00008 0.00000 -3.11466 D36 0.03690 0.00000 -0.00004 0.00007 0.00003 0.03694 D37 0.00162 0.00000 -0.00003 0.00006 0.00002 0.00164 D38 -3.12999 0.00000 0.00000 0.00005 0.00005 -3.12994 D39 -0.00341 0.00000 -0.00002 0.00005 0.00002 -0.00338 D40 3.13964 0.00000 -0.00009 0.00009 0.00000 3.13964 D41 3.13285 0.00000 0.00003 0.00005 0.00008 3.13294 D42 -0.00728 0.00000 -0.00003 0.00009 0.00006 -0.00723 D43 0.00219 0.00000 -0.00001 0.00001 0.00000 0.00219 D44 -3.14066 -0.00000 -0.00000 -0.00002 -0.00002 -3.14068 D45 -3.14086 0.00000 0.00005 -0.00002 0.00003 -3.14083 D46 -0.00052 -0.00000 0.00006 -0.00006 0.00000 -0.00052 D47 0.00087 -0.00000 0.00002 -0.00004 -0.00002 0.00085 D48 3.13818 -0.00000 0.00005 -0.00007 -0.00002 3.13815 D49 -3.13947 0.00000 0.00001 -0.00000 0.00001 -3.13946 D50 -0.00216 -0.00000 0.00004 -0.00003 0.00000 -0.00216 D51 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D52 3.12896 -0.00000 -0.00004 0.00002 -0.00002 3.12894 D53 -3.14013 0.00000 -0.00003 0.00003 0.00001 -3.14012 D54 -0.00835 0.00000 -0.00007 0.00005 -0.00002 -0.00837 D55 -0.02536 0.00000 -0.00023 0.00011 -0.00012 -0.02549 D56 3.14103 -0.00000 -0.00013 0.00005 -0.00008 3.14095 D57 3.09226 0.00000 -0.00020 0.00012 -0.00009 3.09217 D58 -0.02454 -0.00000 -0.00010 0.00006 -0.00004 -0.02458 D59 3.12546 0.00000 0.00003 0.00002 0.00005 3.12551 D60 0.00259 0.00000 -0.00000 0.00009 0.00009 0.00268 D61 0.01037 0.00000 -0.00000 0.00001 0.00001 0.01037 D62 -3.11250 0.00000 -0.00004 0.00008 0.00004 -3.11245 D63 0.02079 -0.00000 0.00010 -0.00006 0.00004 0.02083 D64 -3.13267 -0.00000 0.00023 -0.00014 0.00010 -3.13257 D65 -3.09434 -0.00000 0.00021 -0.00012 0.00009 -3.09425 D66 0.03539 -0.00000 0.00034 -0.00020 0.00015 0.03553 D67 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D68 3.12851 0.00000 -0.00019 0.00017 -0.00003 3.12848 D69 -3.13176 0.00000 -0.00013 0.00007 -0.00006 -3.13182 D70 -0.00123 0.00000 -0.00033 0.00024 -0.00009 -0.00131 D71 -0.01191 0.00000 -0.00010 0.00007 -0.00003 -0.01194 D72 3.12374 0.00000 -0.00020 0.00013 -0.00007 3.12367 D73 3.14073 -0.00000 0.00009 -0.00010 -0.00001 3.14072 D74 -0.00681 -0.00000 -0.00000 -0.00004 -0.00004 -0.00685 D75 0.00767 -0.00000 0.00010 -0.00007 0.00003 0.00770 D76 3.13089 -0.00000 0.00014 -0.00014 -0.00001 3.13088 D77 -3.12799 -0.00000 0.00020 -0.00013 0.00006 -3.12793 D78 -0.00478 -0.00000 0.00023 -0.00020 0.00003 -0.00475 D79 -3.07924 -0.00000 0.00007 -0.00001 0.00006 -3.07918 D80 -0.97140 -0.00000 0.00010 -0.00003 0.00006 -0.97134 D81 1.07221 -0.00000 0.00013 -0.00003 0.00010 1.07231 D82 1.08992 0.00000 0.00008 -0.00001 0.00007 1.08999 D83 -3.08544 -0.00000 0.00010 -0.00003 0.00007 -3.08536 D84 -1.04182 0.00000 0.00014 -0.00003 0.00011 -1.04171 D85 -0.92073 -0.00000 0.00012 -0.00003 0.00009 -0.92064 D86 1.18710 -0.00000 0.00015 -0.00006 0.00009 1.18719 D87 -3.05247 0.00000 0.00018 -0.00005 0.00013 -3.05234 D88 -3.07423 -0.00000 0.00003 -0.00007 -0.00003 -3.07426 D89 -0.97394 0.00000 -0.00002 -0.00003 -0.00005 -0.97399 D90 1.11592 0.00000 -0.00003 -0.00002 -0.00005 1.11588 D91 1.04763 -0.00000 -0.00005 -0.00004 -0.00008 1.04755 D92 -3.13527 -0.00000 -0.00010 -0.00000 -0.00010 -3.13537 D93 -1.04540 -0.00000 -0.00011 0.00001 -0.00010 -1.04550 D94 -0.94020 -0.00000 -0.00002 -0.00004 -0.00006 -0.94026 D95 1.16009 0.00000 -0.00007 -0.00000 -0.00007 1.16001 D96 -3.03323 0.00000 -0.00008 0.00001 -0.00007 -3.03330 D97 1.86894 -0.00000 -0.00036 -0.00012 -0.00048 1.86846 D98 -2.25600 -0.00000 -0.00033 -0.00015 -0.00047 -2.25647 D99 -0.21971 -0.00001 -0.00037 -0.00014 -0.00051 -0.22023 D100 -2.30308 0.00000 0.00048 0.00012 0.00060 -2.30248 D101 1.82182 0.00000 0.00053 0.00011 0.00064 1.82246 D102 -0.18428 0.00001 0.00056 0.00011 0.00067 -0.18360 D103 0.50221 0.00000 0.00006 0.00011 0.00017 0.50238 D104 -1.57474 0.00000 0.00004 0.00010 0.00014 -1.57461 D105 2.60601 0.00000 0.00005 0.00009 0.00014 2.60615 D106 -0.59801 0.00000 0.00029 -0.00004 0.00025 -0.59776 D107 -2.64224 0.00000 0.00028 -0.00005 0.00022 -2.64201 D108 1.48129 -0.00000 0.00034 -0.00007 0.00027 1.48156 D109 1.47542 0.00000 0.00033 -0.00003 0.00030 1.47573 D110 -0.56880 0.00000 0.00032 -0.00005 0.00028 -0.56853 D111 -2.72846 0.00000 0.00038 -0.00006 0.00032 -2.72814 D112 -2.63870 0.00000 0.00026 -0.00000 0.00026 -2.63844 D113 1.60026 0.00000 0.00025 -0.00002 0.00023 1.60049 D114 -0.55940 0.00000 0.00031 -0.00003 0.00028 -0.55912 D115 0.48205 -0.00000 -0.00053 -0.00004 -0.00058 0.48147 D116 2.59053 -0.00000 -0.00061 -0.00001 -0.00062 2.58991 D117 -1.59821 -0.00000 -0.00062 -0.00001 -0.00063 -1.59884 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002258 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.395947D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463193 0.477145 0.162629 2 6 0 0.386911 0.435699 1.742716 3 8 0 1.602924 0.518422 2.284235 4 6 0 -0.530033 1.648901 2.165525 5 6 0 0.040516 2.598411 3.013072 6 6 0 -0.672256 3.720817 3.426295 7 6 0 -1.980980 3.922149 2.994202 8 6 0 -2.564668 2.983768 2.146426 9 6 0 -1.845285 1.861492 1.740722 10 1 0 -2.330206 1.142684 1.090284 11 1 0 -3.585474 3.123959 1.802737 12 1 0 -2.540044 4.796191 3.313196 13 1 0 -0.205259 4.444706 4.088357 14 1 0 1.063573 2.401644 3.315697 15 6 0 -0.362226 -0.871434 2.204920 16 6 0 0.118564 -1.491078 3.361157 17 1 0 0.982753 -1.027204 3.823124 18 6 0 -0.465790 -2.649411 3.861248 19 6 0 -1.541547 -3.239033 3.198838 20 6 0 -2.020185 -2.648809 2.033865 21 6 0 -1.438459 -1.477488 1.548527 22 1 0 -1.829981 -1.050318 0.632644 23 1 0 -2.846588 -3.102807 1.494886 24 1 0 -1.992868 -4.149935 3.579060 25 1 0 -0.075202 -3.104039 4.767279 26 6 0 1.424105 -0.581059 -0.365722 27 6 0 1.743034 -0.525249 -1.854413 28 6 0 2.641556 -1.676670 -2.294235 29 1 0 2.905128 -1.567982 -3.348483 30 1 0 3.553860 -1.684671 -1.695862 31 1 0 2.124014 -2.628040 -2.158279 32 8 0 0.552817 -0.576442 -2.677602 33 6 0 0.331619 0.714512 -3.225296 34 6 0 1.739384 1.286799 -3.308238 35 8 0 2.375550 0.729813 -2.172028 36 1 0 1.776944 2.374956 -3.226843 37 1 0 2.241554 0.977020 -4.236291 38 1 0 -0.304479 1.316581 -2.567325 39 1 0 -0.152423 0.599832 -4.197872 40 1 0 2.354514 -0.480863 0.199967 41 1 0 1.032387 -1.581946 -0.156269 42 1 0 -0.521094 0.374763 -0.306821 43 1 0 0.846453 1.470184 -0.084144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582470 0.000000 3 O 2.408714 1.333706 0.000000 4 C 2.524104 1.578421 2.416936 0.000000 5 C 3.578191 2.532018 2.701607 1.394787 0.000000 6 C 4.739427 3.840348 4.090976 2.429528 1.392334 7 C 5.085256 4.396413 4.993373 2.821277 2.416419 8 C 4.403016 3.920135 4.844146 2.433511 2.772464 9 C 3.120234 2.648696 3.740239 1.398407 2.391269 10 H 3.017708 2.882398 4.157491 2.157087 3.381801 11 H 5.107571 4.796893 5.825817 3.412204 3.858616 12 H 6.131856 5.481547 6.043364 3.906754 3.402881 13 H 5.621362 4.682396 4.684025 3.408708 2.150686 14 H 3.742458 2.607121 2.213897 2.104542 1.084872 15 C 2.582815 1.575892 2.408278 2.526222 3.585406 16 C 3.771373 2.530580 2.720510 3.421941 4.105018 17 H 3.991521 2.612128 2.267543 3.492520 3.832634 18 C 4.931343 3.838382 4.098989 4.621156 5.339979 19 C 5.200724 4.398056 4.984241 5.097332 6.050883 20 C 4.409113 3.923400 4.818813 4.550626 5.721770 21 C 3.059017 2.651409 3.711459 3.313643 4.576594 22 H 2.795121 2.890522 4.119894 3.365319 4.741141 23 H 5.054267 4.799787 5.790899 5.328687 6.568419 24 H 6.254128 5.483024 6.033229 6.145280 7.070726 25 H 5.858119 4.678812 4.701472 5.437502 5.967292 26 C 1.523911 2.560289 2.874562 3.898537 4.841446 27 C 2.590607 3.962553 4.270513 5.104279 6.028949 28 C 3.926877 5.083552 5.182621 6.403737 7.294465 29 H 4.740622 6.022995 6.146245 7.249342 8.126144 30 H 4.204719 5.133162 4.949842 6.534615 7.270656 31 H 4.217478 5.255644 5.468792 6.635622 7.641965 32 O 3.030675 4.537749 5.188571 5.438805 6.536506 33 C 3.398778 4.976137 5.657702 5.538635 6.523116 34 C 3.785647 5.297706 5.646661 5.936620 6.675735 35 O 3.028460 4.400728 4.527683 5.301085 5.985758 36 H 4.100750 5.512660 5.817987 5.909901 6.480868 37 H 4.771052 6.283411 6.567756 7.008307 7.747693 38 H 2.957468 4.453136 5.273791 4.749861 5.736108 39 H 4.405452 5.967278 6.716069 6.460338 7.485269 40 H 2.120442 2.663010 2.430561 4.089001 4.769704 41 H 2.159985 2.844939 3.270033 4.274372 5.338906 42 H 1.095301 2.242496 3.353454 2.781367 4.035059 43 H 1.092663 2.149129 2.662201 2.643419 3.393402 6 7 8 9 10 6 C 0.000000 7 C 1.392837 0.000000 8 C 2.400527 1.392830 0.000000 9 C 2.770243 2.415767 1.393417 0.000000 10 H 3.853897 3.387077 2.135416 1.083930 0.000000 11 H 3.388070 2.151999 1.086195 2.150797 2.451273 12 H 2.158205 1.085477 2.155652 3.401150 4.281762 13 H 1.086475 2.150215 3.387071 3.856692 4.940364 14 H 2.183015 3.418274 3.856190 3.351681 4.249139 15 C 4.762001 5.120719 4.440356 3.143856 3.028536 16 C 5.271953 5.817711 5.357197 4.209779 4.253239 17 H 5.043832 5.828114 5.611009 4.547391 4.811707 18 C 6.388397 6.799482 6.251288 5.171835 5.053144 19 C 7.017615 7.177569 6.393560 5.313541 4.926198 20 C 6.657921 6.640879 5.659952 4.523200 3.919423 21 C 5.579916 5.616082 4.639896 3.369160 2.805441 22 H 5.648765 5.506830 4.370944 3.115559 2.295411 23 H 7.417540 7.235138 6.127836 5.070237 4.295875 24 H 7.982236 8.093253 7.298570 6.287967 5.858295 25 H 6.980929 7.492870 7.080093 6.078630 6.053098 26 C 6.105757 6.569823 5.910093 4.592611 4.380193 27 C 7.193649 7.560204 6.846620 5.612269 5.295708 28 C 8.534558 8.982325 8.279125 6.995084 6.642449 29 H 9.309495 9.707998 8.990613 7.760652 7.379640 30 H 8.562468 9.168837 8.601970 7.316840 7.097801 31 H 8.905874 9.289995 8.485672 7.149367 6.679191 32 O 7.564708 7.669863 6.757592 5.587128 5.046204 33 C 7.368128 7.370156 6.511021 5.542184 5.088504 34 C 7.556083 7.778619 7.152477 6.218691 5.994107 35 O 7.041055 7.473974 6.937947 5.865642 5.740843 36 H 7.216244 7.430827 6.934859 6.169351 6.084797 37 H 8.644880 8.876013 8.238075 7.294466 7.021455 38 H 6.468315 6.366334 5.487022 4.607632 4.184723 39 H 8.254617 8.130642 7.193900 6.302735 5.744738 40 H 6.101201 6.781649 6.323822 5.049641 5.037378 41 H 6.622679 7.021460 6.251956 4.872047 4.503835 42 H 5.015484 5.060826 4.123290 2.855919 2.411325 43 H 4.437906 4.845897 4.347658 3.275471 3.402602 11 12 13 14 15 11 H 0.000000 12 H 2.484104 0.000000 13 H 4.288856 2.485082 0.000000 14 H 4.942108 4.326652 2.526073 0.000000 15 C 5.149199 6.171964 5.642103 3.738953 0.000000 16 C 6.119407 6.826437 5.988925 4.006045 1.397141 17 H 6.494831 6.825105 5.605669 3.467134 2.109933 18 C 6.877623 7.748540 7.102531 5.305632 2.432149 19 C 6.827475 8.097833 7.849634 6.214302 2.825632 20 C 5.985683 7.571986 7.604791 6.054729 2.436627 21 C 5.084055 6.609584 6.560785 4.942744 1.398724 22 H 4.677121 6.470797 6.691559 5.242849 2.158322 23 H 6.278004 8.111374 8.406406 6.993117 3.413975 24 H 7.655146 8.966786 8.793338 7.234251 3.910988 25 H 7.739411 8.402585 7.580330 5.806587 3.410659 26 C 6.597368 7.626515 6.910280 4.751773 3.143803 27 C 7.421891 8.565434 7.988292 5.979833 4.585864 28 C 8.866065 10.009505 9.290483 7.112946 5.469323 29 H 9.522463 10.701895 10.056516 7.972487 6.480823 30 H 9.291567 10.209207 9.228078 6.929302 5.586876 31 H 9.020721 10.334877 9.719553 7.509106 5.320203 32 O 7.133853 8.620942 8.459599 6.711892 4.976278 33 C 6.813968 8.225474 8.227521 6.794612 5.699464 34 C 7.606006 8.629758 8.274275 6.751008 6.282487 35 O 7.554105 8.413452 7.723563 5.884847 5.405282 36 H 7.390075 8.201882 7.856535 6.581370 6.679756 37 H 8.662186 9.718256 9.344063 7.774941 7.189273 38 H 5.755778 7.189295 7.354802 6.136682 5.250244 39 H 7.359644 8.928959 9.134957 7.821694 6.573004 40 H 7.130714 7.841951 6.777407 4.436569 3.398979 41 H 6.878073 8.091976 7.474567 5.284365 2.832840 42 H 4.625877 6.060504 5.998481 4.443203 2.808396 43 H 5.092865 5.837174 5.231027 3.531809 3.490543 16 17 18 19 20 16 C 0.000000 17 H 1.084166 0.000000 18 C 1.390429 2.175151 0.000000 19 C 2.416125 3.413797 1.394164 0.000000 20 C 2.770612 3.853400 2.399056 1.390907 0.000000 21 C 2.389588 3.352434 2.769144 2.416028 1.394973 22 H 3.381698 4.253372 3.852531 3.385118 2.134191 23 H 3.856521 4.938893 3.387245 2.150614 1.086072 24 H 3.402227 4.320340 2.159438 1.085358 2.154473 25 H 2.148573 2.514745 1.086342 2.151371 3.385520 26 C 4.052432 4.235596 5.071199 5.344718 4.679396 27 C 5.547423 5.750167 6.485348 6.609723 5.812920 28 C 6.195433 6.371461 6.963604 7.079066 6.435008 29 H 7.265681 7.444456 8.031986 8.089051 7.375403 30 H 6.116550 6.123893 6.926022 7.234453 6.775722 31 H 5.981529 6.296216 6.553033 6.519843 5.894819 32 O 6.123050 6.530503 6.934790 6.782942 5.754387 33 C 6.949200 7.289567 7.884855 7.772308 6.670959 34 C 7.404356 7.535478 8.471013 8.578444 7.626364 35 O 6.375145 6.400690 7.476147 7.742195 6.958959 36 H 7.816533 7.868130 8.973023 9.155251 8.205575 37 H 8.265580 8.399742 9.276359 9.347090 8.403804 38 H 6.573341 6.927347 7.555240 7.452019 6.311807 39 H 7.847564 8.262703 8.695124 8.448543 7.271640 40 H 4.001641 3.912478 5.105065 5.637377 5.215474 41 H 3.635329 4.018180 4.418649 4.541786 3.905519 42 H 4.164683 4.613406 5.149901 5.137167 4.107076 43 H 4.600978 4.639210 5.853132 6.217495 5.446988 21 22 23 24 25 21 C 0.000000 22 H 1.083793 0.000000 23 H 2.151131 2.447379 0.000000 24 H 3.401824 4.279665 2.483767 0.000000 25 H 3.855451 4.938849 4.288255 2.486605 0.000000 26 C 3.558400 3.435988 5.297159 6.322491 5.912788 27 C 4.754856 4.384927 6.239090 7.524490 7.335049 28 C 5.608299 5.380853 6.819899 7.879754 7.699554 29 H 6.546423 6.207947 7.674383 8.868354 8.781084 30 H 5.957536 5.900008 7.290934 8.041675 7.546980 31 H 5.268339 5.090436 6.186914 7.223707 7.281929 32 O 4.757860 4.106095 5.945429 7.641740 7.887294 33 C 5.543233 4.761391 6.852229 8.681322 8.867249 34 C 6.428696 5.808014 7.960513 9.535338 9.369427 35 O 5.767267 5.359248 7.443517 8.716079 8.298107 36 H 6.927070 6.295875 8.583569 10.154113 9.866905 37 H 7.282254 6.662884 8.682198 10.261370 10.153161 38 H 5.102251 4.262530 6.518808 8.397113 8.566847 39 H 6.244218 5.373181 7.305858 9.296677 9.700441 40 H 4.147110 4.245173 5.966814 6.616653 5.800424 41 H 3.003718 3.016316 4.481716 5.449718 5.271134 42 H 2.777536 2.150961 4.554949 6.143215 6.168255 43 H 4.071266 3.745666 6.086389 7.284679 6.731216 26 27 28 29 30 26 C 0.000000 27 C 1.523493 0.000000 28 C 2.530160 1.525305 0.000000 29 H 3.473371 2.161018 1.092119 0.000000 30 H 2.742825 2.156035 1.091060 1.779221 0.000000 31 H 2.809495 2.158521 1.091531 1.774950 1.774326 32 O 2.470617 1.448060 2.391715 2.639431 3.346377 33 C 3.324032 2.325601 3.452598 3.442078 4.298614 34 C 3.499528 2.323174 3.259489 3.083886 3.836888 35 O 2.426184 1.440880 2.424222 2.635215 2.728530 36 H 4.128987 3.208723 4.246526 4.102969 4.688486 37 H 4.251721 2.859839 3.312650 2.775890 3.906472 38 H 3.381729 2.844801 4.208711 4.385486 4.965253 39 H 4.308749 3.217199 4.075858 3.843110 5.021508 40 H 1.093483 2.143911 2.780897 3.751867 2.545929 41 H 1.095029 2.122574 2.677554 3.701025 2.956134 42 H 2.168148 2.886406 4.261519 4.976441 4.772416 43 H 2.149550 2.814154 4.243770 4.911670 4.458788 31 32 33 34 35 31 H 0.000000 32 O 2.635794 0.000000 33 C 3.940034 1.419669 0.000000 34 C 4.098331 2.297239 1.521904 0.000000 35 O 3.367289 2.298752 2.299405 1.416304 0.000000 36 H 5.127598 3.242052 2.201373 1.091843 2.043884 37 H 4.162740 2.773912 2.176895 1.099737 2.083327 38 H 4.650262 2.081022 1.095461 2.174216 2.771843 39 H 4.445365 2.047488 1.092407 2.200524 3.242158 40 H 3.197628 3.396418 4.153728 3.976245 2.663182 41 H 2.508786 2.756473 3.896630 4.320237 3.348372 42 H 4.409232 2.771043 3.059420 3.866533 3.463467 43 H 4.767561 3.316764 3.271533 3.350483 2.691755 36 37 38 39 40 36 H 0.000000 37 H 1.785798 0.000000 38 H 2.426406 3.063174 0.000000 39 H 2.795787 2.423814 1.787606 0.000000 40 H 4.498035 4.671035 4.237801 5.176256 0.000000 41 H 5.063582 4.965579 4.000232 4.743257 1.757074 42 H 4.219986 4.841041 2.458419 3.914953 3.042705 43 H 3.400144 4.407930 2.741245 4.321808 2.482248 41 42 43 41 H 0.000000 42 H 2.502934 0.000000 43 H 3.058639 1.766272 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664690 0.348492 -0.113615 2 6 0 0.758081 0.034064 -0.730925 3 8 0 0.704884 -0.006896 -2.062940 4 6 0 1.717845 1.175807 -0.214507 5 6 0 2.349533 1.949670 -1.187922 6 6 0 3.196383 2.998999 -0.841009 7 6 0 3.429007 3.302654 0.498273 8 6 0 2.804609 2.540090 1.482447 9 6 0 1.961463 1.489426 1.126326 10 1 0 1.499147 0.906346 1.914480 11 1 0 2.977725 2.761515 2.531648 12 1 0 4.087796 4.120368 0.773230 13 1 0 3.677707 3.585468 -1.618703 14 1 0 2.130915 1.679655 -2.215659 15 6 0 1.310139 -1.316007 -0.134288 16 6 0 2.025595 -2.138592 -1.008061 17 1 0 2.114936 -1.782367 -2.028128 18 6 0 2.559177 -3.352579 -0.589947 19 6 0 2.369088 -3.792787 0.719165 20 6 0 1.640670 -2.997691 1.597716 21 6 0 1.123178 -1.773428 1.174238 22 1 0 0.551935 -1.184266 1.882175 23 1 0 1.467911 -3.331643 2.616629 24 1 0 2.773511 -4.745372 1.046317 25 1 0 3.118138 -3.967034 -1.290053 26 6 0 -1.714657 -0.623287 -0.638514 27 6 0 -3.163061 -0.316237 -0.279519 28 6 0 -4.120603 -1.393773 -0.778102 29 1 0 -5.153085 -1.109110 -0.564394 30 1 0 -4.001162 -1.526954 -1.854396 31 1 0 -3.908111 -2.342098 -0.281145 32 8 0 -3.365420 -0.195743 1.149260 33 6 0 -3.561802 1.175657 1.459354 34 6 0 -4.180484 1.721053 0.180305 35 8 0 -3.542983 0.960060 -0.829843 36 1 0 -3.966743 2.777211 0.004333 37 1 0 -5.269189 1.566274 0.166636 38 1 0 -2.609043 1.668329 1.681974 39 1 0 -4.220766 1.243419 2.327989 40 1 0 -1.616376 -0.644678 -1.727362 41 1 0 -1.500721 -1.636065 -0.281304 42 1 0 -0.654269 0.352199 0.981630 43 1 0 -0.908934 1.360244 -0.446203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3380354 0.2076057 0.1553830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.4104625407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.73D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000020 -0.000013 -0.000040 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -962.629752991 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0042 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 -0.000016434 0.000019740 0.000012124 2 6 0.000016759 -0.000034731 0.000010428 3 8 -0.000002519 0.000001564 0.000004030 4 6 -0.000014387 0.000010090 -0.000008023 5 6 -0.000004194 0.000015817 0.000001107 6 6 -0.000013403 -0.000002474 -0.000005273 7 6 0.000011676 -0.000002839 0.000001604 8 6 0.000009968 -0.000003633 -0.000003248 9 6 -0.000002411 0.000008303 0.000007228 10 1 -0.000004230 -0.000000671 0.000000031 11 1 -0.000003117 -0.000002787 0.000000172 12 1 -0.000001795 0.000001191 -0.000000322 13 1 0.000003103 0.000003011 -0.000002254 14 1 0.000002903 -0.000008264 0.000002707 15 6 0.000015075 0.000032626 -0.000017067 16 6 -0.000009082 -0.000031679 0.000015146 17 1 0.000002033 0.000014121 -0.000001671 18 6 -0.000010604 0.000011562 -0.000007631 19 6 0.000018981 0.000002664 0.000001703 20 6 0.000012159 0.000013050 -0.000006058 21 6 -0.000020338 -0.000020686 0.000006926 22 1 0.000003221 -0.000004060 -0.000004726 23 1 -0.000003697 0.000001246 0.000003405 24 1 -0.000004118 0.000001925 0.000005525 25 1 0.000005508 -0.000005164 -0.000001845 26 6 0.000011003 -0.000014596 0.000001396 27 6 -0.000022173 -0.000001300 -0.000009825 28 6 0.000004734 0.000001840 0.000003011 29 1 -0.000001614 0.000000614 -0.000000912 30 1 0.000001773 -0.000001819 0.000001179 31 1 -0.000002365 -0.000002404 0.000001067 32 8 0.000017784 -0.000006319 0.000001359 33 6 -0.000009310 0.000004068 0.000003687 34 6 -0.000000417 0.000001065 0.000003381 35 8 0.000009945 0.000001198 -0.000010231 36 1 -0.000000959 0.000002551 0.000000353 37 1 0.000000617 -0.000001808 -0.000001135 38 1 0.000000590 -0.000001248 -0.000000799 39 1 -0.000001178 -0.000003018 -0.000001370 40 1 0.000001805 0.000003366 0.000002579 41 1 -0.000000690 -0.000000503 -0.000004130 42 1 -0.000003285 0.000001184 0.000003790 43 1 0.000002682 -0.000002796 -0.000007418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034731 RMS 0.000009184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019479 RMS 0.000004349 Search for a local minimum. Step number 16 out of a maximum of 252 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 7 8 9 10 11 12 13 14 15 16 DE= -4.30D-08 DEPred=-2.40D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 2.44D-03 DXMaxT set to 2.23D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00239 0.00259 0.00295 0.00348 Eigenvalues --- 0.00534 0.00687 0.01033 0.01892 0.01968 Eigenvalues --- 0.02412 0.02716 0.02828 0.02838 0.02846 Eigenvalues --- 0.02847 0.02849 0.02856 0.02860 0.02861 Eigenvalues --- 0.02865 0.02869 0.02871 0.02876 0.02896 Eigenvalues --- 0.03039 0.03193 0.03872 0.04606 0.04764 Eigenvalues --- 0.04880 0.04973 0.05117 0.05613 0.05645 Eigenvalues --- 0.05707 0.06130 0.06542 0.07716 0.07875 Eigenvalues --- 0.08027 0.08983 0.09101 0.10260 0.10355 Eigenvalues --- 0.11004 0.11146 0.12011 0.12307 0.12550 Eigenvalues --- 0.14635 0.15318 0.15856 0.15959 0.15978 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16019 0.16052 0.16108 0.18589 Eigenvalues --- 0.19380 0.19524 0.21731 0.21993 0.22004 Eigenvalues --- 0.22010 0.22092 0.22169 0.23213 0.23312 Eigenvalues --- 0.23833 0.25354 0.27437 0.27961 0.28349 Eigenvalues --- 0.28413 0.28681 0.29923 0.31551 0.31832 Eigenvalues --- 0.31881 0.31924 0.31963 0.32029 0.32140 Eigenvalues --- 0.32167 0.32211 0.32226 0.32379 0.32591 Eigenvalues --- 0.32875 0.33131 0.33163 0.33177 0.33212 Eigenvalues --- 0.33267 0.33280 0.33379 0.33445 0.34243 Eigenvalues --- 0.35612 0.37938 0.39131 0.42393 0.43279 Eigenvalues --- 0.43673 0.50200 0.50469 0.50729 0.51430 Eigenvalues --- 0.53436 0.56074 0.56558 0.56641 0.56773 Eigenvalues --- 0.56849 0.57281 0.60854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.32462283D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12899 -1.12899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060475 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99044 0.00000 -0.00008 0.00001 -0.00007 2.99037 R2 2.87977 0.00002 -0.00002 0.00005 0.00003 2.87980 R3 2.06982 0.00000 0.00002 -0.00000 0.00001 2.06983 R4 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06484 R5 2.52034 -0.00000 0.00004 -0.00001 0.00003 2.52037 R6 2.98278 0.00002 -0.00002 0.00006 0.00004 2.98282 R7 2.97800 -0.00002 -0.00003 -0.00005 -0.00008 2.97792 R8 2.63576 0.00000 -0.00002 0.00001 -0.00001 2.63576 R9 2.64261 -0.00000 0.00003 -0.00001 0.00002 2.64262 R10 2.63113 -0.00000 0.00003 -0.00001 0.00002 2.63115 R11 2.05011 0.00001 -0.00000 0.00001 0.00001 2.05012 R12 2.63208 -0.00001 -0.00001 -0.00001 -0.00002 2.63206 R13 2.05314 0.00000 -0.00000 0.00001 0.00000 2.05314 R14 2.63207 -0.00000 0.00003 -0.00001 0.00002 2.63209 R15 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05126 R16 2.63318 -0.00001 -0.00001 -0.00001 -0.00002 2.63316 R17 2.05261 0.00000 -0.00000 0.00001 0.00000 2.05261 R18 2.04833 0.00000 0.00000 0.00000 0.00001 2.04834 R19 2.64021 0.00001 0.00003 0.00001 0.00004 2.64025 R20 2.64321 0.00001 -0.00004 0.00004 -0.00000 2.64320 R21 2.04878 0.00001 -0.00000 0.00001 0.00001 2.04879 R22 2.62753 -0.00001 -0.00003 -0.00001 -0.00004 2.62749 R23 2.63459 -0.00001 0.00005 -0.00003 0.00002 2.63460 R24 2.05289 0.00000 -0.00000 0.00000 0.00000 2.05289 R25 2.62843 0.00000 -0.00004 0.00001 -0.00002 2.62841 R26 2.05103 0.00000 -0.00000 0.00000 0.00000 2.05103 R27 2.63612 -0.00002 0.00006 -0.00004 0.00002 2.63614 R28 2.05238 0.00000 -0.00000 0.00000 -0.00000 2.05238 R29 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04808 R30 2.87898 0.00001 0.00003 0.00002 0.00004 2.87903 R31 2.06638 0.00000 -0.00001 0.00001 0.00000 2.06639 R32 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R33 2.88241 0.00000 -0.00002 0.00001 -0.00001 2.88240 R34 2.73644 -0.00001 -0.00004 -0.00002 -0.00007 2.73637 R35 2.72287 0.00001 0.00002 0.00001 0.00003 2.72290 R36 2.06381 0.00000 -0.00001 0.00000 -0.00000 2.06380 R37 2.06180 0.00000 -0.00000 0.00000 -0.00000 2.06180 R38 2.06269 0.00000 -0.00000 0.00001 0.00000 2.06270 R39 2.68279 0.00000 -0.00003 0.00001 -0.00002 2.68277 R40 2.87598 0.00000 0.00003 0.00000 0.00003 2.87602 R41 2.07012 -0.00000 -0.00001 -0.00000 -0.00001 2.07011 R42 2.06435 0.00000 -0.00000 0.00000 0.00000 2.06435 R43 2.67643 -0.00000 0.00000 0.00000 0.00000 2.67643 R44 2.06329 0.00000 0.00001 0.00000 0.00001 2.06330 R45 2.07820 0.00000 -0.00001 0.00001 -0.00000 2.07820 A1 1.93734 0.00000 0.00004 -0.00000 0.00004 1.93738 A2 1.96296 -0.00001 0.00002 -0.00004 -0.00002 1.96294 A3 1.84026 0.00001 -0.00001 0.00005 0.00004 1.84030 A4 1.93172 0.00000 -0.00002 0.00003 0.00001 1.93172 A5 1.90881 -0.00001 0.00000 -0.00005 -0.00005 1.90876 A6 1.87901 0.00000 -0.00002 0.00000 -0.00002 1.87899 A7 1.93889 0.00001 -0.00002 0.00003 0.00002 1.93891 A8 1.84974 -0.00001 -0.00005 -0.00005 -0.00009 1.84965 A9 1.91505 -0.00000 0.00006 -0.00002 0.00004 1.91509 A10 1.95328 -0.00000 0.00002 -0.00002 -0.00000 1.95328 A11 1.94527 -0.00000 0.00001 0.00000 0.00001 1.94528 A12 1.85752 0.00001 -0.00002 0.00004 0.00002 1.85754 A13 2.03575 -0.00001 0.00003 -0.00003 -0.00001 2.03574 A14 2.19181 0.00001 -0.00004 0.00004 0.00000 2.19181 A15 2.05537 -0.00000 0.00001 -0.00001 0.00000 2.05538 A16 2.11731 0.00000 -0.00001 0.00001 -0.00000 2.11731 A17 2.01727 -0.00001 0.00001 -0.00004 -0.00003 2.01724 A18 2.14859 0.00001 0.00000 0.00003 0.00003 2.14862 A19 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A20 2.09199 -0.00000 -0.00001 -0.00001 -0.00001 2.09198 A21 2.09048 0.00000 0.00001 0.00001 0.00001 2.09049 A22 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A23 2.10501 0.00000 0.00000 0.00000 0.00001 2.10501 A24 2.10079 -0.00000 -0.00001 -0.00000 -0.00001 2.10078 A25 2.09843 0.00000 -0.00000 0.00001 0.00000 2.09844 A26 2.09379 0.00000 -0.00001 0.00001 0.00000 2.09379 A27 2.09095 -0.00000 0.00001 -0.00001 -0.00001 2.09095 A28 2.11714 -0.00000 -0.00000 -0.00000 -0.00001 2.11714 A29 2.09699 0.00000 -0.00002 0.00002 -0.00000 2.09699 A30 2.06901 -0.00000 0.00002 -0.00002 0.00001 2.06902 A31 2.03421 -0.00001 -0.00002 -0.00001 -0.00003 2.03418 A32 2.19880 0.00001 0.00001 0.00003 0.00004 2.19883 A33 2.04989 -0.00001 0.00002 -0.00002 -0.00001 2.04989 A34 2.02325 -0.00001 -0.00003 -0.00006 -0.00008 2.02317 A35 2.12058 0.00000 -0.00001 0.00002 0.00001 2.12059 A36 2.13908 0.00001 0.00003 0.00004 0.00007 2.13915 A37 2.10102 -0.00000 -0.00000 -0.00000 -0.00001 2.10101 A38 2.09151 0.00000 0.00003 -0.00000 0.00003 2.09154 A39 2.09060 -0.00000 -0.00002 0.00000 -0.00002 2.09058 A40 2.07603 0.00000 0.00001 -0.00000 0.00001 2.07604 A41 2.10523 -0.00000 -0.00004 0.00001 -0.00003 2.10520 A42 2.10187 -0.00000 0.00003 -0.00001 0.00002 2.10188 A43 2.09926 0.00000 -0.00001 0.00001 0.00000 2.09927 A44 2.09453 -0.00000 0.00003 -0.00002 0.00001 2.09453 A45 2.08938 -0.00000 -0.00002 0.00001 -0.00001 2.08937 A46 2.11931 -0.00000 -0.00001 -0.00000 -0.00001 2.11930 A47 2.09874 0.00000 0.00002 0.00000 0.00002 2.09876 A48 2.06499 0.00000 -0.00001 0.00000 -0.00001 2.06498 A49 2.03236 0.00000 0.00002 -0.00000 0.00001 2.03238 A50 1.86871 -0.00000 0.00001 -0.00004 -0.00003 1.86869 A51 1.92071 0.00000 -0.00000 0.00002 0.00002 1.92073 A52 1.90079 0.00000 -0.00005 0.00002 -0.00003 1.90076 A53 1.87054 -0.00000 0.00003 -0.00003 0.00000 1.87054 A54 1.86416 0.00000 -0.00001 0.00003 0.00002 1.86418 A55 1.95781 -0.00000 -0.00001 -0.00001 -0.00002 1.95779 A56 1.96290 0.00000 0.00007 -0.00000 0.00006 1.96296 A57 1.91686 0.00000 0.00000 0.00001 0.00001 1.91688 A58 1.86876 -0.00000 -0.00003 0.00000 -0.00002 1.86874 A59 1.91280 -0.00000 -0.00003 -0.00000 -0.00003 1.91277 A60 1.84035 0.00000 0.00000 0.00001 0.00001 1.84035 A61 1.92345 -0.00000 -0.00003 -0.00000 -0.00003 1.92342 A62 1.91767 0.00000 0.00000 0.00001 0.00002 1.91769 A63 1.92061 -0.00000 0.00001 -0.00001 -0.00001 1.92061 A64 1.90535 0.00000 0.00000 0.00001 0.00001 1.90536 A65 1.89801 0.00000 0.00003 -0.00001 0.00002 1.89803 A66 1.89838 -0.00000 -0.00000 0.00000 -0.00000 1.89838 A67 1.89150 0.00000 -0.00000 -0.00000 -0.00001 1.89149 A68 1.79142 -0.00000 0.00003 -0.00002 0.00000 1.79143 A69 1.93749 0.00000 0.00003 -0.00000 0.00003 1.93752 A70 1.89341 0.00000 -0.00000 -0.00001 -0.00002 1.89340 A71 1.94248 0.00000 0.00001 0.00001 0.00002 1.94249 A72 1.98321 0.00000 -0.00004 0.00001 -0.00003 1.98318 A73 1.91256 0.00000 -0.00002 0.00001 -0.00001 1.91256 A74 1.79659 -0.00000 0.00006 -0.00000 0.00006 1.79665 A75 1.98507 0.00000 -0.00008 0.00003 -0.00005 1.98501 A76 1.94169 -0.00000 0.00003 -0.00002 0.00001 1.94170 A77 1.89303 0.00000 0.00002 -0.00001 0.00002 1.89305 A78 1.94026 -0.00000 -0.00003 -0.00001 -0.00003 1.94023 A79 1.90491 0.00000 -0.00001 0.00001 -0.00000 1.90491 A80 1.89886 -0.00000 0.00010 -0.00002 0.00008 1.89894 D1 0.93100 -0.00000 0.00013 -0.00006 0.00006 0.93106 D2 3.05635 -0.00001 0.00012 -0.00010 0.00002 3.05637 D3 -1.22787 -0.00000 0.00009 -0.00008 0.00001 -1.22786 D4 3.10601 0.00000 0.00014 -0.00006 0.00009 3.10610 D5 -1.05182 -0.00000 0.00013 -0.00009 0.00004 -1.05178 D6 0.94715 0.00000 0.00010 -0.00007 0.00003 0.94718 D7 -1.13423 0.00000 0.00012 -0.00004 0.00008 -1.13415 D8 0.99112 -0.00000 0.00010 -0.00008 0.00003 0.99115 D9 2.99009 0.00000 0.00008 -0.00006 0.00002 2.99011 D10 -2.99674 -0.00000 -0.00002 0.00010 0.00008 -2.99666 D11 -0.86580 -0.00000 -0.00006 0.00010 0.00003 -0.86577 D12 1.15400 -0.00000 -0.00007 0.00012 0.00005 1.15405 D13 1.09387 -0.00000 -0.00005 0.00012 0.00007 1.09394 D14 -3.05838 0.00000 -0.00010 0.00013 0.00003 -3.05835 D15 -1.03857 0.00000 -0.00011 0.00015 0.00004 -1.03853 D16 -0.97346 0.00000 -0.00001 0.00013 0.00012 -0.97334 D17 1.15748 0.00000 -0.00006 0.00014 0.00008 1.15756 D18 -3.10590 0.00000 -0.00007 0.00016 0.00009 -3.10581 D19 -2.11615 0.00000 0.00050 0.00022 0.00072 -2.11543 D20 1.00041 0.00000 0.00052 0.00019 0.00071 1.00112 D21 -0.00005 0.00000 0.00046 0.00022 0.00068 0.00064 D22 3.11651 0.00000 0.00048 0.00019 0.00067 3.11718 D23 2.12896 0.00000 0.00047 0.00024 0.00071 2.12967 D24 -1.03766 0.00000 0.00049 0.00021 0.00070 -1.03696 D25 2.49189 0.00001 0.00041 0.00002 0.00043 2.49232 D26 -0.62345 0.00001 0.00036 0.00004 0.00040 -0.62305 D27 0.33677 -0.00000 0.00038 -0.00001 0.00037 0.33714 D28 -2.77858 0.00000 0.00033 0.00001 0.00034 -2.77824 D29 -1.79732 -0.00000 0.00037 -0.00002 0.00035 -1.79696 D30 1.37052 -0.00000 0.00032 0.00001 0.00032 1.37085 D31 3.12002 -0.00000 -0.00002 -0.00008 -0.00010 3.11992 D32 -0.01667 -0.00000 -0.00008 -0.00009 -0.00017 -0.01685 D33 0.00144 -0.00000 -0.00004 -0.00005 -0.00009 0.00135 D34 -3.13526 -0.00000 -0.00010 -0.00006 -0.00016 -3.13542 D35 -3.11466 0.00000 0.00001 0.00006 0.00007 -3.11459 D36 0.03694 0.00000 0.00004 0.00007 0.00010 0.03704 D37 0.00164 0.00000 0.00003 0.00003 0.00006 0.00170 D38 -3.12994 0.00000 0.00006 0.00004 0.00009 -3.12985 D39 -0.00338 0.00000 0.00003 0.00003 0.00006 -0.00333 D40 3.13964 0.00000 0.00000 0.00005 0.00005 3.13969 D41 3.13294 0.00000 0.00009 0.00005 0.00014 3.13307 D42 -0.00723 0.00000 0.00006 0.00007 0.00013 -0.00710 D43 0.00219 0.00000 0.00000 0.00001 0.00001 0.00220 D44 -3.14068 -0.00000 -0.00003 -0.00001 -0.00004 -3.14072 D45 -3.14083 -0.00000 0.00003 -0.00001 0.00002 -3.14081 D46 -0.00052 -0.00000 0.00000 -0.00003 -0.00003 -0.00055 D47 0.00085 -0.00000 -0.00002 -0.00002 -0.00004 0.00081 D48 3.13815 -0.00000 -0.00002 -0.00005 -0.00008 3.13808 D49 -3.13946 -0.00000 0.00001 -0.00001 0.00000 -3.13946 D50 -0.00216 -0.00000 0.00001 -0.00003 -0.00003 -0.00219 D51 -0.00281 0.00000 0.00001 0.00000 0.00001 -0.00280 D52 3.12894 -0.00000 -0.00003 -0.00000 -0.00003 3.12891 D53 -3.14012 0.00000 0.00001 0.00003 0.00004 -3.14008 D54 -0.00837 0.00000 -0.00002 0.00003 0.00001 -0.00837 D55 -0.02549 0.00000 -0.00014 0.00007 -0.00007 -0.02555 D56 3.14095 0.00000 -0.00009 0.00003 -0.00006 3.14089 D57 3.09217 0.00000 -0.00010 0.00005 -0.00004 3.09213 D58 -0.02458 0.00000 -0.00005 0.00002 -0.00003 -0.02461 D59 3.12551 0.00000 0.00006 0.00001 0.00007 3.12558 D60 0.00268 0.00000 0.00010 0.00005 0.00015 0.00283 D61 0.01037 0.00000 0.00001 0.00003 0.00004 0.01042 D62 -3.11245 0.00000 0.00005 0.00007 0.00012 -3.11233 D63 0.02083 -0.00000 0.00004 -0.00004 -0.00000 0.02083 D64 -3.13257 -0.00000 0.00011 -0.00012 -0.00001 -3.13258 D65 -3.09425 -0.00000 0.00010 -0.00008 0.00001 -3.09424 D66 0.03553 -0.00000 0.00016 -0.00016 0.00001 0.03554 D67 -0.00202 0.00000 0.00000 0.00002 0.00002 -0.00200 D68 3.12848 0.00000 -0.00003 0.00011 0.00008 3.12856 D69 -3.13182 0.00000 -0.00007 0.00009 0.00003 -3.13179 D70 -0.00131 0.00001 -0.00010 0.00018 0.00008 -0.00123 D71 -0.01194 0.00000 -0.00004 0.00003 -0.00001 -0.01195 D72 3.12367 0.00000 -0.00008 0.00008 0.00000 3.12367 D73 3.14072 -0.00000 -0.00001 -0.00006 -0.00007 3.14066 D74 -0.00685 -0.00000 -0.00005 -0.00001 -0.00006 -0.00691 D75 0.00770 -0.00000 0.00003 -0.00006 -0.00002 0.00768 D76 3.13088 -0.00000 -0.00001 -0.00009 -0.00010 3.13078 D77 -3.12793 -0.00000 0.00007 -0.00011 -0.00003 -3.12796 D78 -0.00475 -0.00000 0.00003 -0.00014 -0.00011 -0.00486 D79 -3.07918 -0.00000 0.00006 -0.00014 -0.00008 -3.07926 D80 -0.97134 -0.00000 0.00007 -0.00015 -0.00009 -0.97143 D81 1.07231 -0.00000 0.00011 -0.00014 -0.00003 1.07228 D82 1.08999 0.00000 0.00008 -0.00011 -0.00004 1.08995 D83 -3.08536 -0.00000 0.00008 -0.00012 -0.00004 -3.08540 D84 -1.04171 0.00000 0.00013 -0.00011 0.00001 -1.04170 D85 -0.92064 -0.00000 0.00010 -0.00015 -0.00005 -0.92069 D86 1.18719 -0.00000 0.00010 -0.00016 -0.00005 1.18714 D87 -3.05234 0.00000 0.00015 -0.00014 0.00000 -3.05233 D88 -3.07426 -0.00000 -0.00004 0.00000 -0.00004 -3.07430 D89 -0.97399 0.00000 -0.00006 0.00002 -0.00004 -0.97403 D90 1.11588 0.00000 -0.00005 0.00002 -0.00003 1.11584 D91 1.04755 -0.00000 -0.00009 0.00001 -0.00008 1.04747 D92 -3.13537 0.00000 -0.00011 0.00003 -0.00008 -3.13545 D93 -1.04550 0.00000 -0.00011 0.00003 -0.00008 -1.04558 D94 -0.94026 -0.00000 -0.00007 0.00001 -0.00006 -0.94031 D95 1.16001 0.00000 -0.00008 0.00003 -0.00006 1.15996 D96 -3.03330 0.00000 -0.00008 0.00003 -0.00006 -3.03336 D97 1.86846 -0.00000 -0.00054 -0.00001 -0.00056 1.86790 D98 -2.25647 -0.00000 -0.00054 -0.00003 -0.00057 -2.25704 D99 -0.22023 -0.00000 -0.00058 -0.00003 -0.00061 -0.22084 D100 -2.30248 0.00000 0.00068 -0.00001 0.00067 -2.30181 D101 1.82246 0.00000 0.00072 -0.00001 0.00071 1.82317 D102 -0.18360 0.00000 0.00076 -0.00001 0.00075 -0.18285 D103 0.50238 0.00000 0.00019 0.00005 0.00025 0.50263 D104 -1.57461 0.00000 0.00015 0.00006 0.00021 -1.57440 D105 2.60615 0.00000 0.00016 0.00005 0.00021 2.60636 D106 -0.59776 0.00000 0.00028 -0.00006 0.00022 -0.59754 D107 -2.64201 -0.00000 0.00025 -0.00006 0.00019 -2.64183 D108 1.48156 -0.00000 0.00030 -0.00008 0.00023 1.48178 D109 1.47573 0.00000 0.00034 -0.00007 0.00027 1.47600 D110 -0.56853 -0.00000 0.00031 -0.00008 0.00024 -0.56829 D111 -2.72814 -0.00000 0.00036 -0.00009 0.00027 -2.72787 D112 -2.63844 0.00000 0.00029 -0.00004 0.00025 -2.63819 D113 1.60049 0.00000 0.00026 -0.00004 0.00022 1.60071 D114 -0.55912 0.00000 0.00031 -0.00006 0.00026 -0.55887 D115 0.48147 -0.00000 -0.00065 0.00004 -0.00061 0.48086 D116 2.58991 -0.00000 -0.00070 0.00007 -0.00063 2.58928 D117 -1.59884 -0.00000 -0.00071 0.00007 -0.00064 -1.59948 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003020 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-2.162361D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463266 0.476970 0.162644 2 6 0 0.386950 0.435435 1.742693 3 8 0 1.602960 0.518105 2.284270 4 6 0 -0.529950 1.648721 2.165422 5 6 0 0.040894 2.598661 3.012281 6 6 0 -0.671777 3.721230 3.425272 7 6 0 -1.980703 3.922243 2.993681 8 6 0 -2.564720 2.983379 2.146650 9 6 0 -1.845436 1.860980 1.741147 10 1 0 -2.330615 1.141787 1.091320 11 1 0 -3.585719 3.123285 1.803416 12 1 0 -2.539705 4.796384 3.312516 13 1 0 -0.204519 4.445477 4.086759 14 1 0 1.064069 2.402031 3.314616 15 6 0 -0.362260 -0.871620 2.204852 16 6 0 0.118191 -1.491011 3.361392 17 1 0 0.982236 -1.026958 3.823462 18 6 0 -0.466276 -2.649232 3.861552 19 6 0 -1.541818 -3.239029 3.198933 20 6 0 -2.020099 -2.649101 2.033679 21 6 0 -1.438247 -1.477869 1.548241 22 1 0 -1.829437 -1.050987 0.632079 23 1 0 -2.846322 -3.103238 1.494544 24 1 0 -1.993264 -4.149822 3.579275 25 1 0 -0.075969 -3.103672 4.767800 26 6 0 1.424102 -0.581274 -0.365812 27 6 0 1.743127 -0.525309 -1.854500 28 6 0 2.641637 -1.676718 -2.294357 29 1 0 2.905241 -1.567935 -3.348587 30 1 0 3.553917 -1.684797 -1.695951 31 1 0 2.124056 -2.628082 -2.158489 32 8 0 0.553039 -0.576375 -2.677820 33 6 0 0.331535 0.714823 -3.224790 34 6 0 1.739198 1.287428 -3.307598 35 8 0 2.375770 0.729751 -2.171951 36 1 0 1.776520 2.375541 -3.225430 37 1 0 2.241241 0.978438 -4.235980 38 1 0 -0.304620 1.316431 -2.566463 39 1 0 -0.152567 0.600557 -4.197386 40 1 0 2.354499 -0.481204 0.199920 41 1 0 1.032297 -1.582155 -0.156500 42 1 0 -0.521038 0.374716 -0.306814 43 1 0 0.846622 1.469980 -0.084102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582436 0.000000 3 O 2.408712 1.333724 0.000000 4 C 2.524004 1.578439 2.416966 0.000000 5 C 3.577764 2.532026 2.701622 1.394783 0.000000 6 C 4.739017 3.840368 4.091005 2.429533 1.392344 7 C 5.085043 4.396428 4.993401 2.821276 2.416417 8 C 4.403074 3.920148 4.844179 2.433506 2.772463 9 C 3.120458 2.648722 3.740285 1.398416 2.391276 10 H 3.018309 2.882426 4.157538 2.157098 3.381809 11 H 5.107778 4.796908 5.825854 3.412200 3.858615 12 H 6.131628 5.481563 6.043396 3.906753 3.402884 13 H 5.620824 4.682405 4.684036 3.408707 2.150688 14 H 3.741891 2.607093 2.213864 2.104524 1.084876 15 C 2.582790 1.575849 2.408264 2.526222 3.585712 16 C 3.771473 2.530536 2.720529 3.421746 4.105273 17 H 3.991580 2.612002 2.267516 3.492143 3.832656 18 C 4.931441 3.838324 4.098973 4.620965 5.340305 19 C 5.200775 4.398008 4.984205 5.097267 6.051318 20 C 4.409103 3.923381 4.818771 4.550734 5.722269 21 C 3.058926 2.651394 3.711414 3.313832 4.577048 22 H 2.794907 2.890551 4.119847 3.365744 4.741670 23 H 5.054228 4.799775 5.790847 5.328863 6.568957 24 H 6.254207 5.482977 6.033192 6.145191 7.071160 25 H 5.858262 4.678766 4.701489 5.437253 5.967588 26 C 1.523927 2.560307 2.874641 3.898505 4.841153 27 C 2.590652 3.962580 4.270571 5.104220 6.028461 28 C 3.926898 5.083559 5.182656 6.403682 7.294048 29 H 4.740635 6.022990 6.146265 7.249255 8.125616 30 H 4.204728 5.133160 4.949866 6.534563 7.270267 31 H 4.217491 5.255654 5.468834 6.635586 7.641680 32 O 3.030814 4.537871 5.188695 5.438833 6.536084 33 C 3.398329 4.975642 5.657293 5.537933 6.521838 34 C 3.785159 5.297160 5.646185 5.935782 6.674162 35 O 3.028515 4.400734 4.527685 5.300992 5.985042 36 H 4.099787 5.511548 5.816957 5.908414 6.478520 37 H 4.770803 6.283134 6.567569 7.007619 7.746220 38 H 2.956750 4.452331 5.273120 4.748887 5.734621 39 H 4.405041 5.966815 6.715693 6.459596 7.483926 40 H 2.120436 2.663010 2.430626 4.088988 4.769456 41 H 2.160011 2.845009 3.270185 4.274401 5.338846 42 H 1.095309 2.242456 3.353453 2.781208 4.034612 43 H 1.092664 2.149131 2.662198 2.643342 3.392743 6 7 8 9 10 6 C 0.000000 7 C 1.392826 0.000000 8 C 2.400528 1.392840 0.000000 9 C 2.770250 2.415770 1.393407 0.000000 10 H 3.853907 3.387086 2.135413 1.083933 0.000000 11 H 3.388070 2.152009 1.086196 2.150785 2.451265 12 H 2.158200 1.085477 2.155656 3.401148 4.281764 13 H 1.086475 2.150214 3.387078 3.856699 4.940375 14 H 2.183046 3.418285 3.856192 3.351680 4.249134 15 C 4.762300 5.120814 4.440185 3.143555 3.027901 16 C 5.272152 5.817549 5.356657 4.209141 4.252235 17 H 5.043769 5.827703 5.610294 4.546641 4.810720 18 C 6.388690 6.799336 6.250653 5.171093 5.051907 19 C 7.018078 7.177644 6.393121 5.312948 4.925016 20 C 6.658500 6.641214 5.659877 4.522932 3.918583 21 C 5.580444 5.616472 4.640018 3.369113 2.804941 22 H 5.649439 5.507546 4.371576 3.116061 2.295722 23 H 7.418203 7.235613 6.127924 5.070113 4.295204 24 H 7.982700 8.093288 7.298050 6.287313 5.857034 25 H 6.981165 7.492596 7.079301 6.077780 6.051764 26 C 6.105454 6.569670 5.910154 4.592794 4.380648 27 C 7.193111 7.559926 6.846725 5.612561 5.296455 28 C 8.534091 8.982079 8.279203 6.995314 6.643047 29 H 9.308892 9.707670 8.990693 7.760913 7.380349 30 H 8.562040 9.168618 8.602044 7.317048 7.098322 31 H 8.905551 9.289815 8.485714 7.149525 6.679616 32 O 7.564213 7.669638 6.757794 5.587544 5.047173 33 C 7.366712 7.369082 6.510531 5.541968 5.089023 34 C 7.554318 7.777276 7.151837 6.218391 5.994587 35 O 7.040268 7.473594 6.938126 5.866054 5.741844 36 H 7.213659 7.428752 6.933619 6.168487 6.084821 37 H 8.643110 8.874615 8.237415 7.294234 7.022014 38 H 6.466742 6.365117 5.486365 4.607185 4.185037 39 H 8.253065 8.129399 7.193269 6.302432 5.745192 40 H 6.100958 6.781550 6.323908 5.049818 5.037756 41 H 6.622602 7.021411 6.251970 4.872124 4.504008 42 H 5.015012 5.060518 4.123257 2.856073 2.412000 43 H 4.437270 4.845628 4.347860 3.275911 3.403552 11 12 13 14 15 11 H 0.000000 12 H 2.484107 0.000000 13 H 4.288865 2.485092 0.000000 14 H 4.942111 4.326675 2.526102 0.000000 15 C 5.148894 6.172071 5.642515 3.739356 0.000000 16 C 6.118657 6.826282 5.989339 4.006575 1.397162 17 H 6.493944 6.824693 5.605823 3.467504 2.109904 18 C 6.876685 7.748402 7.103107 5.306255 2.432155 19 C 6.826715 8.097935 7.850366 6.214949 2.825629 20 C 5.985368 7.572362 7.605558 6.055314 2.436631 21 C 5.084030 6.610001 6.561416 4.943206 1.398723 22 H 4.677724 6.471550 6.692256 5.243254 2.158332 23 H 6.277874 8.111909 8.407247 6.993698 3.413975 24 H 7.654258 8.966847 8.794106 7.234922 3.910987 25 H 7.738276 8.402305 7.580897 5.807254 3.410677 26 C 6.597546 7.626340 6.909850 4.751346 3.143836 27 C 7.422209 8.565110 7.987527 5.979147 4.585949 28 C 8.866326 10.009214 9.289807 7.112348 5.469411 29 H 9.522774 10.701508 10.055650 7.971751 6.480902 30 H 9.291804 10.208951 9.227450 6.928730 5.586946 31 H 9.020890 10.334663 9.719085 7.508695 5.320308 32 O 7.134303 8.620657 8.458866 6.711285 4.976487 33 C 6.813841 8.224325 8.225806 6.793167 5.699050 34 C 7.605759 8.628307 8.272111 6.749212 6.282095 35 O 7.554594 8.413011 7.722432 5.883834 5.405331 36 H 7.389318 8.199696 7.853487 6.578791 6.678802 37 H 8.661878 9.716683 9.341846 7.773278 7.189245 38 H 5.755534 7.188050 7.352980 6.135058 5.249413 39 H 7.359369 8.927598 9.133081 7.820210 6.572665 40 H 7.130900 7.841838 6.777040 4.436168 3.398964 41 H 6.878118 8.091911 7.474444 5.284260 2.832955 42 H 4.626010 6.060174 5.997897 4.442672 2.808386 43 H 5.093308 5.836881 5.230159 3.530905 3.490530 16 17 18 19 20 16 C 0.000000 17 H 1.084171 0.000000 18 C 1.390409 2.175180 0.000000 19 C 2.416112 3.413817 1.394173 0.000000 20 C 2.770610 3.853400 2.399060 1.390894 0.000000 21 C 2.389601 3.352416 2.769157 2.416029 1.394986 22 H 3.381720 4.253353 3.852544 3.385114 2.134199 23 H 3.856519 4.938892 3.387251 2.150607 1.086072 24 H 3.402204 4.320360 2.159431 1.085360 2.154472 25 H 2.148572 2.514820 1.086343 2.151367 3.385512 26 C 4.052786 4.236024 5.071547 5.344881 4.679314 27 C 5.547840 5.750640 6.485812 6.610018 5.812942 28 C 6.195947 6.372088 6.964203 7.079432 6.434998 29 H 7.266180 7.445058 8.032585 8.089432 7.375410 30 H 6.117065 6.124558 6.926610 7.234781 6.775668 31 H 5.982100 6.296911 6.553714 6.520266 5.894806 32 O 6.123539 6.530995 6.935353 6.783390 5.754602 33 C 6.949030 7.289380 7.884771 7.772170 6.670657 34 C 7.404243 7.535342 8.471016 8.578393 7.626127 35 O 6.375447 6.401010 7.476490 7.742423 6.958996 36 H 7.815785 7.867322 8.972390 9.154628 8.204850 37 H 8.265928 8.400078 9.276888 9.347540 8.403968 38 H 6.572668 6.926659 7.554601 7.451353 6.311071 39 H 7.847489 8.262601 8.695172 8.448549 7.271459 40 H 4.001960 3.912928 5.105356 5.637461 5.215320 41 H 3.635858 4.018812 4.419176 4.542052 3.905429 42 H 4.164767 4.613426 5.150003 5.137257 4.107135 43 H 4.601033 4.639197 5.853187 6.217535 5.447010 21 22 23 24 25 21 C 0.000000 22 H 1.083795 0.000000 23 H 2.151136 2.447374 0.000000 24 H 3.401834 4.279671 2.483777 0.000000 25 H 3.855464 4.938862 4.288247 2.486572 0.000000 26 C 3.558163 3.435394 5.296957 6.322708 5.913263 27 C 4.754699 4.384361 6.238979 7.524867 7.335661 28 C 5.608080 5.380155 6.819709 7.880235 7.700367 29 H 6.546214 6.207262 7.674213 8.868864 8.781904 30 H 5.957290 5.899317 7.290700 8.042113 7.547805 31 H 5.268097 5.089657 6.186687 7.224262 7.282842 32 O 4.757888 4.105712 5.945529 7.642278 7.887974 33 C 5.542730 4.760601 6.851897 8.681288 8.867269 34 C 6.428234 5.807270 7.960246 9.535406 9.369560 35 O 5.767160 5.358859 7.443470 8.716380 8.298572 36 H 6.926141 6.294791 8.582881 10.153602 9.866368 37 H 7.282121 6.662355 8.682297 10.261983 10.153873 38 H 5.101373 4.261502 6.518090 8.396519 8.566271 39 H 6.243801 5.372450 7.305647 9.296812 9.700605 40 H 4.146835 4.244613 5.966545 6.616785 5.800866 41 H 3.003433 3.015546 4.481443 5.450041 5.271812 42 H 2.777512 2.150826 4.554998 6.143336 6.168385 43 H 4.071239 3.745595 6.086402 7.284742 6.731302 26 27 28 29 30 26 C 0.000000 27 C 1.523516 0.000000 28 C 2.530153 1.525299 0.000000 29 H 3.473358 2.160989 1.092117 0.000000 30 H 2.742835 2.156040 1.091059 1.779225 0.000000 31 H 2.809457 2.158511 1.091532 1.774962 1.774325 32 O 2.470658 1.448024 2.391660 2.639313 3.346331 33 C 3.323752 2.325557 3.452787 3.442422 4.298752 34 C 3.499348 2.323257 3.259941 3.084548 3.837282 35 O 2.426231 1.440898 2.424204 2.635180 2.728489 36 H 4.128483 3.208659 4.246896 4.103679 4.688794 37 H 4.251895 2.860213 3.313618 2.777117 3.907388 38 H 3.381217 2.844673 4.208730 4.385714 4.965226 39 H 4.308546 3.217195 4.076159 3.843567 5.021757 40 H 1.093484 2.143914 2.780850 3.751827 2.545892 41 H 1.095028 2.122595 2.677564 3.701018 2.956182 42 H 2.168171 2.886489 4.261598 4.976511 4.772479 43 H 2.149532 2.814109 4.243703 4.911588 4.458713 31 32 33 34 35 31 H 0.000000 32 O 2.635773 0.000000 33 C 3.940196 1.419660 0.000000 34 C 4.098754 2.297250 1.521922 0.000000 35 O 3.367281 2.298743 2.299476 1.416306 0.000000 36 H 5.127902 3.242005 2.201355 1.091849 2.043903 37 H 4.163734 2.774046 2.176918 1.099734 2.083305 38 H 4.650171 2.081032 1.095454 2.174239 2.772061 39 H 4.445697 2.047469 1.092408 2.200520 3.242154 40 H 3.197544 3.396426 4.153493 3.976096 2.663201 41 H 2.508757 2.756507 3.896354 4.320143 3.348413 42 H 4.409311 2.771260 3.058944 3.866059 3.463565 43 H 4.767498 3.316796 3.271009 3.349767 2.691717 36 37 38 39 40 36 H 0.000000 37 H 1.785797 0.000000 38 H 2.426334 3.063158 0.000000 39 H 2.795826 2.423758 1.787597 0.000000 40 H 4.497563 4.671252 4.237368 5.176088 0.000000 41 H 5.063157 4.965917 3.999633 4.743089 1.757086 42 H 4.219051 4.840765 2.457575 3.914502 3.042712 43 H 3.398925 4.407342 2.740630 4.321271 2.482233 41 42 43 41 H 0.000000 42 H 2.502956 0.000000 43 H 3.058635 1.766268 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664735 0.348281 -0.113599 2 6 0 0.758008 0.033991 -0.730954 3 8 0 0.704793 -0.006918 -2.062988 4 6 0 1.717590 1.175894 -0.214496 5 6 0 2.348464 1.950452 -1.187881 6 6 0 3.194984 3.000045 -0.840923 7 6 0 3.428130 3.303211 0.498367 8 6 0 2.804604 2.539890 1.482522 9 6 0 1.961763 1.489007 1.126364 10 1 0 1.500154 0.905326 1.914491 11 1 0 2.978194 2.760887 2.531735 12 1 0 4.086685 4.121099 0.773368 13 1 0 3.675630 3.587084 -1.618607 14 1 0 2.129536 1.680685 -2.215622 15 6 0 1.310256 -1.315984 -0.134388 16 6 0 2.026217 -2.138205 -1.008125 17 1 0 2.115646 -1.781716 -2.028098 18 6 0 2.560087 -3.352068 -0.590087 19 6 0 2.369810 -3.792555 0.718914 20 6 0 1.640894 -2.997871 1.597404 21 6 0 1.123084 -1.773702 1.174002 22 1 0 0.551372 -1.184911 1.881874 23 1 0 1.467987 -3.332047 2.616218 24 1 0 2.774535 -4.745032 1.046009 25 1 0 3.119426 -3.966242 -1.290136 26 6 0 -1.714683 -0.623590 -0.638413 27 6 0 -3.163121 -0.316588 -0.279418 28 6 0 -4.120590 -1.394171 -0.778023 29 1 0 -5.153077 -1.109556 -0.564283 30 1 0 -4.001159 -1.527325 -1.854320 31 1 0 -3.908023 -2.342493 -0.281089 32 8 0 -3.365576 -0.196099 1.149311 33 6 0 -3.561287 1.175371 1.459470 34 6 0 -4.179887 1.721103 0.180502 35 8 0 -3.543130 0.959682 -0.829795 36 1 0 -3.965494 2.777129 0.004494 37 1 0 -5.268693 1.567038 0.167055 38 1 0 -2.608301 1.667619 1.682026 39 1 0 -4.220145 1.243394 2.328167 40 1 0 -1.616430 -0.645004 -1.727263 41 1 0 -1.500698 -1.636343 -0.281164 42 1 0 -0.654240 0.352020 0.981653 43 1 0 -0.909135 1.360000 -0.446180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3380188 0.2076241 0.1553884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.4214554509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.73D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000020 -0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -962.629753048 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0042 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 -0.000013699 0.000011756 -0.000008323 2 6 0.000019850 -0.000023431 0.000018107 3 8 -0.000010823 0.000000842 -0.000002139 4 6 -0.000018171 0.000011095 -0.000007197 5 6 -0.000005700 0.000014518 0.000002567 6 6 -0.000002196 -0.000007809 -0.000005060 7 6 0.000002857 -0.000005397 -0.000002601 8 6 0.000007868 0.000002843 0.000001444 9 6 0.000005857 0.000002980 0.000004626 10 1 -0.000002385 -0.000000234 0.000000499 11 1 -0.000002374 -0.000001747 0.000000188 12 1 -0.000001048 0.000001364 -0.000000571 13 1 0.000001503 0.000002787 -0.000001307 14 1 0.000002215 -0.000004031 0.000001716 15 6 0.000013432 0.000019879 -0.000003771 16 6 -0.000005272 -0.000013563 0.000001115 17 1 -0.000000042 0.000006881 0.000002907 18 6 -0.000014593 0.000003780 -0.000005608 19 6 0.000018692 0.000001420 0.000010449 20 6 0.000012396 0.000019132 -0.000011454 21 6 -0.000017940 -0.000025687 0.000005922 22 1 0.000001531 -0.000000939 -0.000002054 23 1 -0.000003103 0.000000224 0.000003193 24 1 -0.000003302 0.000001147 0.000002301 25 1 0.000006251 -0.000003211 -0.000001500 26 6 0.000009251 -0.000008667 -0.000002642 27 6 -0.000014250 -0.000003240 -0.000005673 28 6 0.000004300 0.000001089 0.000002603 29 1 -0.000001050 -0.000000237 -0.000000970 30 1 0.000001351 -0.000001100 0.000000996 31 1 -0.000001374 -0.000002364 0.000000612 32 8 0.000010784 -0.000008697 0.000005042 33 6 -0.000004232 0.000009738 -0.000003013 34 6 -0.000003760 0.000000005 0.000002800 35 8 0.000006101 0.000003179 -0.000005731 36 1 0.000000397 0.000001383 -0.000000359 37 1 0.000000266 -0.000002780 -0.000001294 38 1 0.000000467 -0.000001516 0.000000845 39 1 -0.000001217 -0.000003103 -0.000000047 40 1 0.000001547 0.000002242 0.000003158 41 1 -0.000000668 -0.000000388 -0.000003454 42 1 -0.000000962 0.000001711 0.000006511 43 1 0.000001245 -0.000001854 -0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025687 RMS 0.000007482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019512 RMS 0.000003493 Search for a local minimum. Step number 17 out of a maximum of 252 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 7 8 9 10 11 12 13 14 15 16 17 DE= -5.74D-08 DEPred=-2.16D-08 R= 2.65D+00 Trust test= 2.65D+00 RLast= 2.93D-03 DXMaxT set to 2.23D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00215 0.00258 0.00283 0.00350 Eigenvalues --- 0.00533 0.00660 0.01015 0.01900 0.01970 Eigenvalues --- 0.02386 0.02675 0.02784 0.02830 0.02838 Eigenvalues --- 0.02846 0.02848 0.02849 0.02857 0.02861 Eigenvalues --- 0.02864 0.02865 0.02869 0.02875 0.02886 Eigenvalues --- 0.02910 0.03204 0.03897 0.04621 0.04764 Eigenvalues --- 0.04885 0.04984 0.05112 0.05605 0.05645 Eigenvalues --- 0.05711 0.06137 0.06503 0.07688 0.07874 Eigenvalues --- 0.08096 0.08984 0.09099 0.10252 0.10387 Eigenvalues --- 0.11004 0.11146 0.11945 0.12092 0.12553 Eigenvalues --- 0.14864 0.15062 0.15903 0.15958 0.15974 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16027 0.16027 0.16122 0.18542 Eigenvalues --- 0.19372 0.19499 0.21941 0.21997 0.22008 Eigenvalues --- 0.22012 0.22066 0.22164 0.23298 0.23318 Eigenvalues --- 0.23910 0.25512 0.27021 0.27943 0.28345 Eigenvalues --- 0.28431 0.28736 0.29938 0.31346 0.31722 Eigenvalues --- 0.31875 0.31918 0.31966 0.31993 0.32079 Eigenvalues --- 0.32163 0.32220 0.32225 0.32413 0.32605 Eigenvalues --- 0.32828 0.33126 0.33163 0.33178 0.33209 Eigenvalues --- 0.33274 0.33280 0.33382 0.33457 0.34030 Eigenvalues --- 0.34495 0.37922 0.38829 0.41959 0.43305 Eigenvalues --- 0.44338 0.50152 0.50468 0.50720 0.50963 Eigenvalues --- 0.53953 0.56031 0.56532 0.56647 0.56748 Eigenvalues --- 0.56926 0.57248 0.59974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.27911192D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67404 -0.67404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043077 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99037 0.00001 -0.00004 0.00005 0.00001 2.99038 R2 2.87980 0.00001 0.00002 0.00003 0.00005 2.87985 R3 2.06983 -0.00000 0.00001 -0.00001 0.00000 2.06984 R4 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R5 2.52037 -0.00001 0.00002 -0.00003 -0.00000 2.52037 R6 2.98282 0.00002 0.00002 0.00004 0.00006 2.98288 R7 2.97792 -0.00001 -0.00005 -0.00001 -0.00006 2.97786 R8 2.63576 0.00000 -0.00000 0.00001 0.00000 2.63576 R9 2.64262 -0.00001 0.00001 -0.00001 -0.00000 2.64262 R10 2.63115 -0.00001 0.00001 -0.00002 -0.00000 2.63115 R11 2.05012 0.00000 0.00001 0.00001 0.00001 2.05013 R12 2.63206 -0.00001 -0.00001 0.00000 -0.00001 2.63204 R13 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R14 2.63209 -0.00001 0.00001 -0.00001 0.00000 2.63209 R15 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R16 2.63316 -0.00000 -0.00001 0.00000 -0.00001 2.63315 R17 2.05261 0.00000 0.00000 0.00000 0.00000 2.05262 R18 2.04834 0.00000 0.00000 0.00000 0.00001 2.04834 R19 2.64025 0.00000 0.00003 -0.00000 0.00002 2.64028 R20 2.64320 0.00001 -0.00000 0.00002 0.00002 2.64322 R21 2.04879 0.00000 0.00001 0.00000 0.00001 2.04880 R22 2.62749 -0.00001 -0.00003 0.00000 -0.00002 2.62747 R23 2.63460 -0.00002 0.00001 -0.00003 -0.00001 2.63459 R24 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R25 2.62841 0.00001 -0.00002 0.00002 -0.00000 2.62841 R26 2.05103 0.00000 0.00000 0.00000 0.00000 2.05104 R27 2.63614 -0.00002 0.00002 -0.00003 -0.00002 2.63612 R28 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R29 2.04808 0.00000 0.00000 0.00000 0.00001 2.04808 R30 2.87903 0.00000 0.00003 0.00000 0.00003 2.87906 R31 2.06639 0.00000 0.00000 0.00001 0.00001 2.06639 R32 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R33 2.88240 0.00000 -0.00001 0.00001 -0.00000 2.88240 R34 2.73637 -0.00001 -0.00005 -0.00001 -0.00006 2.73631 R35 2.72290 0.00001 0.00002 0.00001 0.00004 2.72294 R36 2.06380 0.00000 -0.00000 0.00000 -0.00000 2.06380 R37 2.06180 0.00000 -0.00000 0.00000 0.00000 2.06180 R38 2.06270 0.00000 0.00000 0.00000 0.00001 2.06270 R39 2.68277 0.00001 -0.00001 0.00002 0.00001 2.68278 R40 2.87602 0.00000 0.00002 -0.00001 0.00002 2.87603 R41 2.07011 -0.00000 -0.00001 -0.00000 -0.00001 2.07010 R42 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R43 2.67643 -0.00000 0.00000 0.00000 0.00000 2.67643 R44 2.06330 0.00000 0.00001 0.00000 0.00001 2.06330 R45 2.07820 0.00000 -0.00000 0.00000 0.00000 2.07820 A1 1.93738 -0.00000 0.00003 -0.00002 0.00001 1.93739 A2 1.96294 -0.00001 -0.00001 -0.00003 -0.00005 1.96289 A3 1.84030 0.00000 0.00003 0.00001 0.00004 1.84034 A4 1.93172 0.00001 0.00000 0.00004 0.00005 1.93177 A5 1.90876 -0.00000 -0.00003 -0.00002 -0.00005 1.90872 A6 1.87899 0.00000 -0.00001 0.00001 -0.00000 1.87899 A7 1.93891 0.00000 0.00001 0.00002 0.00003 1.93894 A8 1.84965 -0.00001 -0.00006 -0.00003 -0.00009 1.84955 A9 1.91509 -0.00000 0.00003 -0.00002 0.00001 1.91510 A10 1.95328 -0.00000 -0.00000 -0.00000 -0.00000 1.95328 A11 1.94528 -0.00000 0.00001 0.00001 0.00002 1.94530 A12 1.85754 0.00001 0.00001 0.00003 0.00004 1.85758 A13 2.03574 -0.00001 -0.00000 -0.00002 -0.00002 2.03572 A14 2.19181 0.00001 0.00000 0.00002 0.00002 2.19183 A15 2.05538 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A16 2.11731 0.00000 -0.00000 0.00000 0.00000 2.11731 A17 2.01724 -0.00000 -0.00002 -0.00001 -0.00003 2.01721 A18 2.14862 0.00000 0.00002 0.00001 0.00003 2.14865 A19 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A20 2.09198 -0.00000 -0.00001 0.00000 -0.00001 2.09197 A21 2.09049 0.00000 0.00001 -0.00000 0.00001 2.09050 A22 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A23 2.10501 0.00000 0.00000 0.00000 0.00000 2.10502 A24 2.10078 -0.00000 -0.00001 0.00000 -0.00001 2.10078 A25 2.09844 0.00000 0.00000 0.00000 0.00001 2.09844 A26 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A27 2.09095 -0.00000 -0.00000 -0.00001 -0.00001 2.09094 A28 2.11714 -0.00000 -0.00000 -0.00000 -0.00001 2.11713 A29 2.09699 0.00000 -0.00000 0.00001 0.00001 2.09700 A30 2.06902 -0.00000 0.00000 -0.00001 -0.00000 2.06901 A31 2.03418 -0.00000 -0.00002 0.00001 -0.00001 2.03417 A32 2.19883 0.00001 0.00003 0.00001 0.00004 2.19887 A33 2.04989 -0.00001 -0.00000 -0.00002 -0.00002 2.04986 A34 2.02317 -0.00000 -0.00005 0.00000 -0.00005 2.02311 A35 2.12059 0.00000 0.00000 0.00001 0.00002 2.12060 A36 2.13915 0.00000 0.00005 -0.00001 0.00004 2.13919 A37 2.10101 0.00000 -0.00000 0.00000 -0.00000 2.10101 A38 2.09154 -0.00000 0.00002 -0.00001 0.00001 2.09155 A39 2.09058 0.00000 -0.00001 0.00001 -0.00000 2.09057 A40 2.07604 0.00000 0.00001 -0.00001 0.00000 2.07604 A41 2.10520 0.00000 -0.00002 0.00002 0.00000 2.10521 A42 2.10188 -0.00000 0.00001 -0.00001 -0.00000 2.10188 A43 2.09927 0.00000 0.00000 0.00001 0.00001 2.09928 A44 2.09453 -0.00000 0.00001 -0.00002 -0.00001 2.09452 A45 2.08937 -0.00000 -0.00001 0.00001 -0.00000 2.08937 A46 2.11930 -0.00000 -0.00001 0.00000 -0.00000 2.11930 A47 2.09876 -0.00000 0.00001 -0.00001 0.00000 2.09876 A48 2.06498 0.00000 -0.00001 0.00000 -0.00000 2.06498 A49 2.03238 0.00000 0.00001 0.00002 0.00003 2.03241 A50 1.86869 -0.00000 -0.00002 -0.00002 -0.00004 1.86865 A51 1.92073 0.00000 0.00001 0.00000 0.00001 1.92074 A52 1.90076 0.00000 -0.00002 0.00003 0.00001 1.90077 A53 1.87054 -0.00000 0.00000 -0.00003 -0.00003 1.87051 A54 1.86418 0.00000 0.00001 0.00001 0.00003 1.86421 A55 1.95779 -0.00000 -0.00002 -0.00001 -0.00003 1.95776 A56 1.96296 -0.00000 0.00004 -0.00001 0.00003 1.96299 A57 1.91688 0.00000 0.00001 0.00002 0.00003 1.91691 A58 1.86874 0.00000 -0.00002 0.00001 -0.00001 1.86873 A59 1.91277 -0.00000 -0.00002 -0.00001 -0.00003 1.91274 A60 1.84035 0.00000 0.00000 -0.00000 0.00000 1.84035 A61 1.92342 -0.00000 -0.00002 -0.00000 -0.00002 1.92340 A62 1.91769 0.00000 0.00001 0.00000 0.00001 1.91770 A63 1.92061 -0.00000 -0.00001 -0.00000 -0.00001 1.92060 A64 1.90536 0.00000 0.00001 0.00001 0.00001 1.90537 A65 1.89803 0.00000 0.00001 -0.00001 0.00001 1.89804 A66 1.89838 -0.00000 -0.00000 -0.00000 -0.00000 1.89838 A67 1.89149 0.00000 -0.00001 -0.00001 -0.00001 1.89147 A68 1.79143 -0.00000 0.00000 -0.00002 -0.00002 1.79141 A69 1.93752 0.00000 0.00002 -0.00001 0.00002 1.93753 A70 1.89340 -0.00000 -0.00001 -0.00001 -0.00002 1.89337 A71 1.94249 0.00000 0.00001 0.00000 0.00001 1.94251 A72 1.98318 0.00000 -0.00002 0.00002 -0.00000 1.98318 A73 1.91256 0.00000 -0.00000 0.00001 0.00001 1.91257 A74 1.79665 0.00000 0.00004 -0.00000 0.00004 1.79669 A75 1.98501 0.00000 -0.00004 0.00002 -0.00001 1.98500 A76 1.94170 -0.00000 0.00001 -0.00001 -0.00001 1.94170 A77 1.89305 -0.00000 0.00001 -0.00000 0.00001 1.89306 A78 1.94023 -0.00000 -0.00002 -0.00001 -0.00003 1.94020 A79 1.90491 0.00000 -0.00000 0.00000 0.00000 1.90491 A80 1.89894 -0.00000 0.00005 -0.00001 0.00004 1.89898 D1 0.93106 -0.00000 0.00004 -0.00008 -0.00004 0.93103 D2 3.05637 -0.00001 0.00001 -0.00010 -0.00009 3.05628 D3 -1.22786 -0.00000 0.00001 -0.00010 -0.00009 -1.22794 D4 3.10610 0.00000 0.00006 -0.00007 -0.00001 3.10609 D5 -1.05178 -0.00000 0.00002 -0.00008 -0.00006 -1.05184 D6 0.94718 0.00000 0.00002 -0.00008 -0.00006 0.94712 D7 -1.13415 0.00000 0.00005 -0.00006 -0.00001 -1.13417 D8 0.99115 -0.00000 0.00002 -0.00008 -0.00006 0.99109 D9 2.99011 0.00000 0.00002 -0.00008 -0.00006 2.99005 D10 -2.99666 -0.00000 0.00005 0.00007 0.00012 -2.99655 D11 -0.86577 -0.00000 0.00002 0.00009 0.00012 -0.86565 D12 1.15405 -0.00000 0.00003 0.00009 0.00013 1.15418 D13 1.09394 0.00000 0.00005 0.00009 0.00014 1.09408 D14 -3.05835 0.00000 0.00002 0.00012 0.00014 -3.05821 D15 -1.03853 0.00000 0.00003 0.00012 0.00015 -1.03838 D16 -0.97334 -0.00000 0.00008 0.00006 0.00014 -0.97320 D17 1.15756 0.00000 0.00005 0.00009 0.00014 1.15770 D18 -3.10581 0.00000 0.00006 0.00009 0.00015 -3.10566 D19 -2.11543 0.00000 0.00049 0.00002 0.00051 -2.11492 D20 1.00112 -0.00000 0.00048 0.00001 0.00048 1.00160 D21 0.00064 0.00000 0.00046 0.00002 0.00048 0.00112 D22 3.11718 -0.00000 0.00045 0.00001 0.00046 3.11764 D23 2.12967 0.00000 0.00048 0.00005 0.00052 2.13020 D24 -1.03696 0.00000 0.00047 0.00003 0.00050 -1.03646 D25 2.49232 0.00000 0.00029 -0.00002 0.00027 2.49259 D26 -0.62305 0.00000 0.00027 0.00002 0.00028 -0.62277 D27 0.33714 -0.00000 0.00025 -0.00004 0.00021 0.33735 D28 -2.77824 0.00000 0.00023 -0.00000 0.00023 -2.77801 D29 -1.79696 -0.00000 0.00024 -0.00005 0.00018 -1.79678 D30 1.37085 -0.00000 0.00022 -0.00002 0.00020 1.37105 D31 3.11992 -0.00000 -0.00007 -0.00003 -0.00010 3.11982 D32 -0.01685 -0.00000 -0.00012 -0.00003 -0.00015 -0.01700 D33 0.00135 -0.00000 -0.00006 -0.00002 -0.00008 0.00127 D34 -3.13542 -0.00000 -0.00011 -0.00002 -0.00013 -3.13555 D35 -3.11459 0.00000 0.00005 0.00002 0.00007 -3.11452 D36 0.03704 0.00000 0.00007 0.00003 0.00010 0.03714 D37 0.00170 0.00000 0.00004 0.00001 0.00005 0.00175 D38 -3.12985 0.00000 0.00006 0.00002 0.00008 -3.12977 D39 -0.00333 0.00000 0.00004 0.00001 0.00005 -0.00328 D40 3.13969 0.00000 0.00004 0.00002 0.00006 3.13975 D41 3.13307 0.00000 0.00009 0.00001 0.00010 3.13318 D42 -0.00710 0.00000 0.00009 0.00002 0.00011 -0.00698 D43 0.00220 0.00000 0.00001 0.00000 0.00001 0.00221 D44 -3.14072 -0.00000 -0.00002 0.00000 -0.00002 -3.14074 D45 -3.14081 -0.00000 0.00001 -0.00001 0.00000 -3.14081 D46 -0.00055 -0.00000 -0.00002 -0.00001 -0.00003 -0.00058 D47 0.00081 -0.00000 -0.00003 -0.00001 -0.00004 0.00077 D48 3.13808 -0.00000 -0.00005 -0.00002 -0.00007 3.13801 D49 -3.13946 -0.00000 0.00000 -0.00001 -0.00001 -3.13947 D50 -0.00219 -0.00000 -0.00002 -0.00002 -0.00004 -0.00223 D51 -0.00280 0.00000 0.00001 0.00000 0.00001 -0.00279 D52 3.12891 -0.00000 -0.00002 -0.00000 -0.00002 3.12889 D53 -3.14008 0.00000 0.00003 0.00002 0.00004 -3.14003 D54 -0.00837 0.00000 0.00000 0.00001 0.00002 -0.00835 D55 -0.02555 0.00000 -0.00005 0.00008 0.00004 -0.02552 D56 3.14089 0.00000 -0.00004 0.00005 0.00002 3.14091 D57 3.09213 0.00000 -0.00003 0.00005 0.00002 3.09216 D58 -0.02461 0.00000 -0.00002 0.00002 0.00000 -0.02460 D59 3.12558 -0.00000 0.00005 -0.00003 0.00002 3.12560 D60 0.00283 -0.00000 0.00010 -0.00004 0.00006 0.00289 D61 0.01042 0.00000 0.00003 0.00000 0.00003 0.01045 D62 -3.11233 0.00000 0.00008 -0.00001 0.00007 -3.11226 D63 0.02083 -0.00000 -0.00000 -0.00003 -0.00003 0.02080 D64 -3.13258 -0.00000 -0.00000 -0.00009 -0.00009 -3.13267 D65 -3.09424 -0.00000 0.00001 -0.00006 -0.00005 -3.09429 D66 0.03554 -0.00000 0.00000 -0.00012 -0.00012 0.03543 D67 -0.00200 0.00000 0.00001 0.00000 0.00002 -0.00199 D68 3.12856 0.00000 0.00005 0.00004 0.00010 3.12865 D69 -3.13179 0.00000 0.00002 0.00006 0.00008 -3.13171 D70 -0.00123 0.00000 0.00006 0.00011 0.00016 -0.00107 D71 -0.01195 0.00000 -0.00001 0.00003 0.00002 -0.01193 D72 3.12367 0.00000 0.00000 0.00006 0.00006 3.12373 D73 3.14066 -0.00000 -0.00004 -0.00001 -0.00006 3.14060 D74 -0.00691 0.00000 -0.00004 0.00002 -0.00002 -0.00693 D75 0.00768 -0.00000 -0.00002 -0.00003 -0.00005 0.00763 D76 3.13078 -0.00000 -0.00007 -0.00002 -0.00009 3.13069 D77 -3.12796 -0.00000 -0.00002 -0.00006 -0.00009 -3.12805 D78 -0.00486 -0.00000 -0.00007 -0.00005 -0.00013 -0.00499 D79 -3.07926 -0.00000 -0.00005 -0.00002 -0.00007 -3.07933 D80 -0.97143 -0.00000 -0.00006 -0.00002 -0.00008 -0.97150 D81 1.07228 -0.00000 -0.00002 -0.00002 -0.00004 1.07225 D82 1.08995 -0.00000 -0.00002 -0.00002 -0.00004 1.08991 D83 -3.08540 -0.00000 -0.00003 -0.00002 -0.00005 -3.08545 D84 -1.04170 0.00000 0.00001 -0.00002 -0.00001 -1.04170 D85 -0.92069 -0.00000 -0.00003 -0.00003 -0.00006 -0.92075 D86 1.18714 -0.00000 -0.00003 -0.00003 -0.00006 1.18708 D87 -3.05233 0.00000 0.00000 -0.00003 -0.00002 -3.05236 D88 -3.07430 -0.00000 -0.00002 -0.00004 -0.00007 -3.07437 D89 -0.97403 -0.00000 -0.00002 -0.00004 -0.00006 -0.97409 D90 1.11584 -0.00000 -0.00002 -0.00003 -0.00006 1.11578 D91 1.04747 0.00000 -0.00005 -0.00003 -0.00008 1.04738 D92 -3.13545 0.00000 -0.00005 -0.00002 -0.00007 -3.13552 D93 -1.04558 0.00000 -0.00005 -0.00002 -0.00007 -1.04565 D94 -0.94031 -0.00000 -0.00004 -0.00003 -0.00007 -0.94038 D95 1.15996 0.00000 -0.00004 -0.00002 -0.00006 1.15990 D96 -3.03336 0.00000 -0.00004 -0.00002 -0.00006 -3.03342 D97 1.86790 0.00000 -0.00038 -0.00002 -0.00040 1.86751 D98 -2.25704 -0.00000 -0.00038 -0.00004 -0.00042 -2.25746 D99 -0.22084 -0.00000 -0.00041 -0.00004 -0.00045 -0.22129 D100 -2.30181 0.00000 0.00045 0.00001 0.00046 -2.30135 D101 1.82317 0.00000 0.00048 0.00001 0.00049 1.82366 D102 -0.18285 0.00000 0.00051 0.00000 0.00051 -0.18234 D103 0.50263 0.00000 0.00017 0.00006 0.00023 0.50285 D104 -1.57440 0.00000 0.00014 0.00007 0.00021 -1.57419 D105 2.60636 0.00000 0.00014 0.00006 0.00020 2.60656 D106 -0.59754 0.00000 0.00015 -0.00006 0.00009 -0.59745 D107 -2.64183 -0.00000 0.00013 -0.00006 0.00007 -2.64176 D108 1.48178 -0.00000 0.00015 -0.00007 0.00008 1.48186 D109 1.47600 -0.00000 0.00018 -0.00007 0.00011 1.47611 D110 -0.56829 -0.00000 0.00016 -0.00008 0.00008 -0.56821 D111 -2.72787 -0.00000 0.00018 -0.00009 0.00010 -2.72777 D112 -2.63819 0.00000 0.00017 -0.00004 0.00013 -2.63806 D113 1.60071 0.00000 0.00015 -0.00004 0.00010 1.60081 D114 -0.55887 0.00000 0.00017 -0.00006 0.00012 -0.55875 D115 0.48086 -0.00000 -0.00041 0.00004 -0.00037 0.48049 D116 2.58928 0.00000 -0.00042 0.00006 -0.00037 2.58891 D117 -1.59948 0.00000 -0.00043 0.00006 -0.00037 -1.59986 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.139556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463217 0.476806 0.162653 2 6 0 0.386926 0.435214 1.742704 3 8 0 1.602927 0.517845 2.284301 4 6 0 -0.529929 1.648604 2.165361 5 6 0 0.041177 2.598849 3.011706 6 6 0 -0.671357 3.721574 3.424500 7 6 0 -1.980422 3.922411 2.993275 8 6 0 -2.564724 2.983207 2.146815 9 6 0 -1.845569 1.860673 1.741476 10 1 0 -2.330983 1.141213 1.092115 11 1 0 -3.585864 3.122936 1.803923 12 1 0 -2.539334 4.796661 3.311971 13 1 0 -0.203870 4.446081 4.085543 14 1 0 1.064428 2.402263 3.313832 15 6 0 -0.362340 -0.871780 2.204830 16 6 0 0.117907 -1.491041 3.361540 17 1 0 0.981833 -1.026852 3.823708 18 6 0 -0.466596 -2.649224 3.861712 19 6 0 -1.541998 -3.239122 3.198971 20 6 0 -2.020091 -2.649336 2.033568 21 6 0 -1.438184 -1.478162 1.548083 22 1 0 -1.829181 -1.051446 0.631758 23 1 0 -2.846244 -3.103534 1.494375 24 1 0 -1.993535 -4.149846 3.579373 25 1 0 -0.076390 -3.103600 4.768038 26 6 0 1.424086 -0.581410 -0.365877 27 6 0 1.743231 -0.525311 -1.854551 28 6 0 2.641831 -1.676657 -2.294390 29 1 0 2.905460 -1.567818 -3.348607 30 1 0 3.554088 -1.684708 -1.695946 31 1 0 2.124292 -2.628053 -2.158567 32 8 0 0.553261 -0.576376 -2.677986 33 6 0 0.331464 0.714994 -3.224446 34 6 0 1.739029 1.287870 -3.307178 35 8 0 2.375891 0.729791 -2.171888 36 1 0 1.776167 2.375958 -3.224534 37 1 0 2.240996 0.979379 -4.235768 38 1 0 -0.304740 1.316241 -2.565844 39 1 0 -0.152701 0.600983 -4.197040 40 1 0 2.354436 -0.481381 0.199948 41 1 0 1.032260 -1.582314 -0.156721 42 1 0 -0.521119 0.374571 -0.306747 43 1 0 0.846569 1.469814 -0.084104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582439 0.000000 3 O 2.408737 1.333722 0.000000 4 C 2.523943 1.578473 2.416989 0.000000 5 C 3.577470 2.532039 2.701621 1.394785 0.000000 6 C 4.738716 3.840386 4.091003 2.429535 1.392342 7 C 5.084878 4.396454 4.993406 2.821271 2.416406 8 C 4.403109 3.920180 4.844195 2.433495 2.772451 9 C 3.120619 2.648767 3.740317 1.398414 2.391276 10 H 3.018757 2.882487 4.157589 2.157105 3.381815 11 H 5.107919 4.796943 5.825875 3.412189 3.858605 12 H 6.131449 5.481589 6.043402 3.906749 3.402878 13 H 5.620429 4.682413 4.684018 3.408708 2.150684 14 H 3.741493 2.607055 2.213808 2.104510 1.084882 15 C 2.582773 1.575816 2.408246 2.526259 3.585964 16 C 3.771543 2.530506 2.720543 3.421682 4.105541 17 H 3.991651 2.611921 2.267515 3.491935 3.832739 18 C 4.931496 3.838288 4.098961 4.620925 5.340656 19 C 5.200792 4.397978 4.984173 5.097304 6.051728 20 C 4.409071 3.923364 4.818731 4.550851 5.722676 21 C 3.058863 2.651399 3.711391 3.314005 4.577414 22 H 2.794763 2.890586 4.119823 3.366046 4.742050 23 H 5.054192 4.799771 5.790812 5.329011 6.569373 24 H 6.254240 5.482949 6.033167 6.145210 7.071576 25 H 5.858332 4.678730 4.701481 5.437193 5.967951 26 C 1.523953 2.560340 2.874681 3.898500 4.840925 27 C 2.590711 3.962628 4.270592 5.104200 6.028086 28 C 3.926935 5.083574 5.182622 6.403655 7.293696 29 H 4.740673 6.023006 6.146237 7.249214 8.125196 30 H 4.204761 5.133157 4.949812 6.534512 7.269896 31 H 4.217509 5.255660 5.468782 6.635589 7.641439 32 O 3.030928 4.538004 5.188777 5.438919 6.535815 33 C 3.398018 4.975332 5.657011 5.537476 6.520948 34 C 3.784871 5.296840 5.645892 5.935232 6.673055 35 O 3.028598 4.400772 4.527694 5.300918 5.984473 36 H 4.099226 5.510892 5.816344 5.907460 6.476926 37 H 4.770659 6.282979 6.567453 7.007163 7.745177 38 H 2.956198 4.451764 5.272622 4.748208 5.733569 39 H 4.404735 5.966509 6.715424 6.459099 7.482986 40 H 2.120430 2.662957 2.430586 4.088918 4.769169 41 H 2.160043 2.845117 3.270309 4.274498 5.338848 42 H 1.095310 2.242425 3.353450 2.781107 4.034317 43 H 1.092664 2.149162 2.662267 2.643257 3.392259 6 7 8 9 10 6 C 0.000000 7 C 1.392818 0.000000 8 C 2.400522 1.392841 0.000000 9 C 2.770253 2.415771 1.393401 0.000000 10 H 3.853913 3.387087 2.135408 1.083937 0.000000 11 H 3.388066 2.152013 1.086198 2.150776 2.451249 12 H 2.158197 1.085479 2.155655 3.401146 4.281760 13 H 1.086477 2.150214 3.387079 3.856704 4.940382 14 H 2.183066 3.418292 3.856186 3.351672 4.249128 15 C 4.762562 5.120948 4.440134 3.143401 3.027513 16 C 5.272405 5.817565 5.356394 4.208780 4.251601 17 H 5.043804 5.827502 5.609868 4.546173 4.810079 18 C 6.389065 6.799429 6.250384 5.170699 5.051141 19 C 7.018559 7.177888 6.392995 5.312660 4.924295 20 C 6.659000 6.641571 5.659947 4.522826 3.918067 21 C 5.580880 5.616831 4.640193 3.369151 2.804661 22 H 5.649928 5.508074 4.372053 3.116436 2.295972 23 H 7.418735 7.236038 6.128079 5.070085 4.294786 24 H 7.983195 8.093517 7.297872 6.286978 5.856247 25 H 6.981553 7.492659 7.078971 6.077341 6.050953 26 C 6.105204 6.569549 5.910221 4.592967 4.381063 27 C 7.192681 7.559712 6.846832 5.612826 5.297110 28 C 8.533687 8.981881 8.279302 6.995547 6.643620 29 H 9.308398 9.707416 8.990795 7.761171 7.381003 30 H 8.561615 9.168390 8.602098 7.317232 7.098815 31 H 8.905283 9.289711 8.485837 7.149741 6.680104 32 O 7.563888 7.669539 6.758044 5.587955 5.048033 33 C 7.365708 7.368337 6.510233 5.541880 5.089497 34 C 7.553038 7.776299 7.151398 6.218228 5.995022 35 O 7.039606 7.473232 6.938210 5.866348 5.742617 36 H 7.211846 7.427289 6.932783 6.167962 6.084960 37 H 8.641826 8.873605 8.236967 7.294117 7.022502 38 H 6.465622 6.364262 5.485932 4.606905 4.185327 39 H 8.251968 8.128535 7.192867 6.302269 5.745601 40 H 6.100656 6.781376 6.323907 5.049908 5.038049 41 H 6.622589 7.021447 6.252084 4.872290 4.504287 42 H 5.014699 5.060324 4.123259 2.856201 2.412502 43 H 4.436759 4.845345 4.347905 3.276145 3.404161 11 12 13 14 15 11 H 0.000000 12 H 2.484107 0.000000 13 H 4.288868 2.485099 0.000000 14 H 4.942106 4.326690 2.526125 0.000000 15 C 5.148747 6.172220 5.642858 3.739641 0.000000 16 C 6.118241 6.826316 5.989753 4.006993 1.397174 17 H 6.493391 6.824501 5.606019 3.467799 2.109884 18 C 6.876202 7.748527 7.103695 5.306762 2.432166 19 C 6.826370 8.098226 7.851048 6.215455 2.825636 20 C 5.985274 7.572767 7.606195 6.055740 2.436632 21 C 5.084101 6.610389 6.561928 4.943545 1.398734 22 H 4.678180 6.472111 6.692763 5.243529 2.158346 23 H 6.277881 8.112394 8.407912 6.994111 3.413979 24 H 7.653829 8.967129 8.794833 7.235454 3.910995 25 H 7.737709 8.402402 7.581539 5.807814 3.410692 26 C 6.597713 7.626199 6.909490 4.750992 3.143910 27 C 7.422493 8.564853 7.986906 5.978599 4.586071 28 C 8.866592 10.008976 9.289213 7.111817 5.469538 29 H 9.523079 10.701200 10.054924 7.971138 6.481022 30 H 9.292009 10.208681 9.226832 6.928176 5.587066 31 H 9.021147 10.334534 9.718674 7.508299 5.320438 32 O 7.134758 8.620514 8.458348 6.710847 4.976694 33 C 6.813820 8.223517 8.224569 6.792142 5.698794 34 C 7.605611 8.627233 8.270519 6.747943 6.281885 35 O 7.554915 8.412585 7.721491 5.883046 5.405423 36 H 7.388825 8.198125 7.851318 6.577043 6.678249 37 H 8.661698 9.715532 9.340215 7.772090 7.189260 38 H 5.755414 7.187172 7.351668 6.133894 5.248818 39 H 7.359240 8.926645 9.131735 7.819157 6.572436 40 H 7.130990 7.841646 6.776627 4.435742 3.398946 41 H 6.878268 8.091936 7.474381 5.284187 2.833141 42 H 4.626133 6.059967 5.997504 4.442306 2.808313 43 H 5.093518 5.836573 5.229488 3.530283 3.490523 16 17 18 19 20 16 C 0.000000 17 H 1.084177 0.000000 18 C 1.390397 2.175196 0.000000 19 C 2.416092 3.413819 1.394165 0.000000 20 C 2.770594 3.853388 2.399053 1.390893 0.000000 21 C 2.389604 3.352407 2.769160 2.416028 1.394976 22 H 3.381731 4.253346 3.852550 3.385113 2.134191 23 H 3.856505 4.938884 3.387242 2.150602 1.086073 24 H 3.402188 4.320371 2.159428 1.085362 2.154472 25 H 2.148566 2.514851 1.086344 2.151359 3.385506 26 C 4.053044 4.236346 5.071789 5.345020 4.679317 27 C 5.548145 5.750991 6.486139 6.610264 5.813049 28 C 6.196304 6.372516 6.964610 7.079742 6.435126 29 H 7.266527 7.445474 8.032988 8.089742 7.375536 30 H 6.117435 6.125018 6.927031 7.235089 6.775784 31 H 5.982471 6.297354 6.554152 6.520606 5.894943 32 O 6.123889 6.531357 6.935738 6.783727 5.754828 33 C 6.948913 7.289271 7.884700 7.772077 6.670475 34 C 7.404200 7.535305 8.471038 8.578390 7.626018 35 O 6.375689 6.401279 7.476751 7.742626 6.959096 36 H 7.815361 7.866880 8.972030 9.154276 8.204437 37 H 8.266170 8.400334 9.277230 9.347842 8.404107 38 H 6.572164 6.926163 7.554111 7.450855 6.310533 39 H 7.847414 8.262530 8.695163 8.448523 7.271327 40 H 4.002142 3.913210 5.105515 5.637507 5.215235 41 H 3.636279 4.019315 4.419578 4.542300 3.905476 42 H 4.164755 4.613405 5.149986 5.137220 4.107068 43 H 4.601095 4.639250 5.853234 6.217550 5.446988 21 22 23 24 25 21 C 0.000000 22 H 1.083798 0.000000 23 H 2.151128 2.447365 0.000000 24 H 3.401830 4.279665 2.483767 0.000000 25 H 3.855469 4.938869 4.288235 2.486564 0.000000 26 C 3.558089 3.435106 5.296921 6.322885 5.913540 27 C 4.754708 4.384139 6.239056 7.525172 7.336026 28 C 5.608077 5.379886 6.819802 7.880633 7.700829 29 H 6.546209 6.206993 7.674308 8.869269 8.782367 30 H 5.957279 5.899051 7.290780 8.042513 7.548292 31 H 5.268087 5.089357 6.186784 7.224701 7.283337 32 O 4.758018 4.105621 5.945735 7.642670 7.888383 33 C 5.542438 4.760147 6.851734 8.681258 8.867231 34 C 6.428000 5.806870 7.960156 9.535480 9.369625 35 O 5.767184 5.358719 7.443559 8.716637 8.298864 36 H 6.925617 6.294173 8.582518 10.153321 9.866039 37 H 7.282089 6.662087 8.682439 10.262390 10.154286 38 H 5.100763 4.260812 6.517595 8.396061 8.565802 39 H 6.243537 5.372001 7.305534 9.296862 9.700638 40 H 4.146687 4.244301 5.966432 6.616873 5.801068 41 H 3.003381 3.015189 4.481408 5.450326 5.272254 42 H 2.777413 2.150660 4.554938 6.143312 6.168378 43 H 4.071204 3.745511 6.086377 7.284768 6.731363 26 27 28 29 30 26 C 0.000000 27 C 1.523532 0.000000 28 C 2.530144 1.525299 0.000000 29 H 3.473348 2.160972 1.092117 0.000000 30 H 2.742856 2.156051 1.091060 1.779233 0.000000 31 H 2.809408 2.158508 1.091536 1.774970 1.774326 32 O 2.470669 1.447992 2.391629 2.639229 3.346305 33 C 3.323537 2.325522 3.452940 3.442688 4.298858 34 C 3.499235 2.323310 3.260247 3.085001 3.837541 35 O 2.426285 1.440918 2.424195 2.635169 2.728456 36 H 4.128184 3.208629 4.247143 4.104152 4.688985 37 H 4.251995 2.860430 3.314234 2.777910 3.907974 38 H 3.380795 2.844546 4.208730 4.385875 4.965176 39 H 4.308377 3.217196 4.076411 3.843940 5.021964 40 H 1.093488 2.143937 2.780827 3.751828 2.545893 41 H 1.095027 2.122584 2.677546 3.700976 2.956233 42 H 2.168229 2.886653 4.261750 4.976668 4.772610 43 H 2.149521 2.814074 4.243655 4.911539 4.458666 31 32 33 34 35 31 H 0.000000 32 O 2.635776 0.000000 33 C 3.940342 1.419665 0.000000 34 C 4.099048 2.297246 1.521930 0.000000 35 O 3.367283 2.298735 2.299517 1.416308 0.000000 36 H 5.128119 3.241988 2.201356 1.091853 2.043917 37 H 4.164368 2.774078 2.176921 1.099735 2.083288 38 H 4.650111 2.081044 1.095450 2.174253 2.772167 39 H 4.445980 2.047457 1.092407 2.200525 3.242160 40 H 3.197461 3.396433 4.153336 3.976042 2.663270 41 H 2.508684 2.756470 3.896110 4.320054 3.348444 42 H 4.409443 2.771528 3.058717 3.865873 3.463755 43 H 4.767441 3.316797 3.270601 3.349297 2.691710 36 37 38 39 40 36 H 0.000000 37 H 1.785803 0.000000 38 H 2.426324 3.063151 0.000000 39 H 2.795860 2.423730 1.787599 0.000000 40 H 4.497317 4.671431 4.237012 5.175978 0.000000 41 H 5.062884 4.966080 3.999134 4.742899 1.757105 42 H 4.218596 4.840690 2.457048 3.914253 3.042731 43 H 3.398168 4.406956 2.740097 4.320839 2.482240 41 42 43 41 H 0.000000 42 H 2.502977 0.000000 43 H 3.058634 1.766267 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664734 0.348092 -0.113491 2 6 0 0.757994 0.033912 -0.730943 3 8 0 0.704744 -0.006952 -2.062975 4 6 0 1.717429 1.175976 -0.214466 5 6 0 2.347670 1.951040 -1.187862 6 6 0 3.193901 3.000868 -0.840918 7 6 0 3.427435 3.303727 0.498366 8 6 0 2.804597 2.539856 1.482531 9 6 0 1.962016 1.488766 1.126393 10 1 0 1.500968 0.904652 1.914531 11 1 0 2.978551 2.760564 2.531747 12 1 0 4.085783 4.121783 0.773365 13 1 0 3.674007 3.588330 -1.618619 14 1 0 2.128510 1.681404 -2.215594 15 6 0 1.310389 -1.315990 -0.134436 16 6 0 2.026645 -2.137985 -1.008163 17 1 0 2.116160 -1.781299 -2.028065 18 6 0 2.560670 -3.351794 -0.590208 19 6 0 2.370301 -3.792469 0.718708 20 6 0 1.641116 -2.998028 1.597194 21 6 0 1.123107 -1.773925 1.173875 22 1 0 0.551119 -1.185372 1.881726 23 1 0 1.468189 -3.332341 2.615960 24 1 0 2.775225 -4.744875 1.045769 25 1 0 3.120157 -3.965819 -1.290274 26 6 0 -1.714694 -0.623794 -0.638328 27 6 0 -3.163166 -0.316817 -0.279379 28 6 0 -4.120576 -1.394391 -0.778115 29 1 0 -5.153072 -1.109829 -0.564345 30 1 0 -4.001131 -1.527439 -1.854424 31 1 0 -3.907969 -2.342754 -0.281269 32 8 0 -3.365726 -0.196425 1.149311 33 6 0 -3.560937 1.175093 1.459596 34 6 0 -4.179488 1.721115 0.180719 35 8 0 -3.543210 0.959480 -0.829721 36 1 0 -3.964695 2.777069 0.004734 37 1 0 -5.268358 1.567486 0.167416 38 1 0 -2.607774 1.667007 1.682106 39 1 0 -4.219699 1.243250 2.328354 40 1 0 -1.616388 -0.645180 -1.727179 41 1 0 -1.500737 -1.636549 -0.281070 42 1 0 -0.654125 0.351766 0.981762 43 1 0 -0.909243 1.359813 -0.445982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379963 0.2076379 0.1553904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.4231340440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.73D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000016 -0.000046 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -962.629753084 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0042 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 -0.000004190 0.000001616 -0.000016277 2 6 0.000012431 -0.000009444 0.000014421 3 8 -0.000010973 0.000000128 -0.000004477 4 6 -0.000013023 0.000008271 -0.000003498 5 6 -0.000002586 0.000006516 0.000000971 6 6 0.000004850 -0.000006030 -0.000002592 7 6 -0.000003672 -0.000003997 -0.000003835 8 6 0.000002414 0.000005255 0.000003030 9 6 0.000007865 -0.000002120 0.000001113 10 1 -0.000000360 -0.000000219 0.000000711 11 1 -0.000000898 -0.000000468 0.000000040 12 1 -0.000000243 0.000000904 -0.000000862 13 1 -0.000000259 0.000001628 -0.000000713 14 1 0.000000421 0.000000198 0.000000427 15 6 0.000007311 0.000004535 0.000004366 16 6 -0.000000263 0.000003840 -0.000006697 17 1 -0.000000664 -0.000000432 0.000003670 18 6 -0.000008568 -0.000002020 -0.000001034 19 6 0.000009026 0.000000318 0.000009784 20 6 0.000006028 0.000012041 -0.000007475 21 6 -0.000007411 -0.000014271 0.000002434 22 1 0.000000241 0.000000683 0.000000562 23 1 -0.000000791 -0.000000522 0.000001888 24 1 -0.000000621 0.000000389 0.000000029 25 1 0.000003708 0.000000030 -0.000000125 26 6 0.000002627 -0.000000691 -0.000002527 27 6 -0.000005713 -0.000003169 -0.000000667 28 6 0.000001603 0.000000009 0.000001361 29 1 -0.000000256 -0.000000570 -0.000000271 30 1 0.000000368 -0.000000148 0.000000565 31 1 0.000000106 -0.000001083 0.000000241 32 8 0.000003434 -0.000006501 0.000003802 33 6 -0.000000137 0.000008048 -0.000004816 34 6 -0.000004081 -0.000000887 0.000001006 35 8 0.000002146 0.000002404 -0.000001177 36 1 0.000000174 -0.000000352 -0.000000842 37 1 -0.000000265 -0.000001956 -0.000000839 38 1 0.000000150 -0.000001422 0.000001072 39 1 -0.000000924 -0.000002171 0.000000807 40 1 0.000000164 0.000000661 0.000001372 41 1 -0.000000497 -0.000000218 -0.000000398 42 1 0.000001405 0.000001121 0.000004422 43 1 -0.000000077 0.000000094 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016277 RMS 0.000004525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011867 RMS 0.000002031 Search for a local minimum. Step number 18 out of a maximum of 252 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.55D-08 DEPred=-1.14D-08 R= 3.12D+00 Trust test= 3.12D+00 RLast= 2.06D-03 DXMaxT set to 2.23D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00211 0.00264 0.00277 0.00349 Eigenvalues --- 0.00534 0.00648 0.00984 0.01908 0.01967 Eigenvalues --- 0.02400 0.02522 0.02736 0.02830 0.02838 Eigenvalues --- 0.02846 0.02848 0.02849 0.02857 0.02861 Eigenvalues --- 0.02863 0.02866 0.02869 0.02874 0.02887 Eigenvalues --- 0.02918 0.03206 0.03903 0.04630 0.04758 Eigenvalues --- 0.04873 0.04985 0.05106 0.05605 0.05645 Eigenvalues --- 0.05710 0.06127 0.06456 0.07680 0.07869 Eigenvalues --- 0.08202 0.08981 0.09097 0.10230 0.10276 Eigenvalues --- 0.11003 0.11148 0.11774 0.12040 0.12552 Eigenvalues --- 0.14856 0.15458 0.15923 0.15943 0.15970 Eigenvalues --- 0.15995 0.15996 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16017 0.16033 0.16265 0.18487 Eigenvalues --- 0.19386 0.19457 0.21811 0.21993 0.22008 Eigenvalues --- 0.22023 0.22087 0.22154 0.23209 0.23328 Eigenvalues --- 0.23785 0.25724 0.26193 0.28272 0.28369 Eigenvalues --- 0.28553 0.28994 0.30204 0.30415 0.31605 Eigenvalues --- 0.31877 0.31908 0.31967 0.31971 0.32052 Eigenvalues --- 0.32163 0.32221 0.32238 0.32304 0.32596 Eigenvalues --- 0.32749 0.33121 0.33162 0.33168 0.33202 Eigenvalues --- 0.33271 0.33279 0.33384 0.33432 0.33804 Eigenvalues --- 0.34307 0.37896 0.38742 0.41577 0.43315 Eigenvalues --- 0.45284 0.49937 0.50400 0.50502 0.50806 Eigenvalues --- 0.52986 0.56135 0.56321 0.56649 0.56762 Eigenvalues --- 0.56874 0.57560 0.58596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.00796776D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27620 -0.27620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014632 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99038 0.00001 0.00000 0.00004 0.00004 2.99042 R2 2.87985 0.00000 0.00001 0.00000 0.00002 2.87987 R3 2.06984 -0.00000 0.00000 -0.00001 -0.00001 2.06983 R4 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R5 2.52037 -0.00001 -0.00000 -0.00003 -0.00003 2.52034 R6 2.98288 0.00001 0.00002 0.00002 0.00004 2.98292 R7 2.97786 -0.00000 -0.00002 -0.00000 -0.00002 2.97784 R8 2.63576 0.00000 0.00000 0.00000 0.00000 2.63577 R9 2.64262 -0.00001 -0.00000 -0.00001 -0.00001 2.64261 R10 2.63115 -0.00001 -0.00000 -0.00001 -0.00001 2.63113 R11 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R12 2.63204 0.00000 -0.00000 0.00000 -0.00000 2.63204 R13 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 R14 2.63209 -0.00001 0.00000 -0.00001 -0.00001 2.63208 R15 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R16 2.63315 0.00000 -0.00000 0.00000 0.00000 2.63315 R17 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R18 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04835 R19 2.64028 -0.00000 0.00001 -0.00001 -0.00000 2.64028 R20 2.64322 0.00000 0.00001 0.00001 0.00002 2.64324 R21 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R22 2.62747 0.00000 -0.00001 0.00001 -0.00000 2.62747 R23 2.63459 -0.00001 -0.00000 -0.00001 -0.00002 2.63457 R24 2.05289 0.00000 0.00000 0.00000 0.00000 2.05290 R25 2.62841 0.00000 -0.00000 0.00001 0.00001 2.62842 R26 2.05104 0.00000 0.00000 0.00000 0.00000 2.05104 R27 2.63612 -0.00001 -0.00001 -0.00002 -0.00002 2.63610 R28 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R29 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R30 2.87906 -0.00000 0.00001 -0.00001 0.00000 2.87906 R31 2.06639 0.00000 0.00000 0.00000 0.00000 2.06640 R32 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R33 2.88240 0.00000 -0.00000 0.00000 0.00000 2.88240 R34 2.73631 -0.00000 -0.00002 -0.00000 -0.00002 2.73629 R35 2.72294 0.00000 0.00001 0.00001 0.00002 2.72296 R36 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R37 2.06180 0.00000 0.00000 0.00000 0.00000 2.06181 R38 2.06270 0.00000 0.00000 0.00000 0.00000 2.06271 R39 2.68278 0.00001 0.00000 0.00001 0.00002 2.68279 R40 2.87603 -0.00000 0.00000 -0.00001 -0.00000 2.87603 R41 2.07010 0.00000 -0.00000 0.00000 -0.00000 2.07010 R42 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R43 2.67643 0.00000 0.00000 0.00000 0.00000 2.67644 R44 2.06330 0.00000 0.00000 -0.00000 0.00000 2.06331 R45 2.07820 0.00000 0.00000 0.00000 0.00000 2.07820 A1 1.93739 -0.00000 0.00000 -0.00002 -0.00002 1.93738 A2 1.96289 -0.00000 -0.00001 -0.00001 -0.00003 1.96287 A3 1.84034 0.00000 0.00001 -0.00001 0.00000 1.84034 A4 1.93177 0.00000 0.00001 0.00003 0.00004 1.93181 A5 1.90872 0.00000 -0.00001 0.00001 -0.00001 1.90871 A6 1.87899 -0.00000 -0.00000 0.00001 0.00001 1.87900 A7 1.93894 0.00000 0.00001 0.00000 0.00001 1.93895 A8 1.84955 -0.00000 -0.00003 -0.00001 -0.00004 1.84951 A9 1.91510 0.00000 0.00000 -0.00000 -0.00000 1.91510 A10 1.95328 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A11 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A12 1.85758 0.00000 0.00001 0.00002 0.00003 1.85761 A13 2.03572 -0.00000 -0.00001 -0.00001 -0.00002 2.03570 A14 2.19183 0.00000 0.00001 0.00001 0.00002 2.19185 A15 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05538 A16 2.11731 0.00000 0.00000 -0.00000 0.00000 2.11732 A17 2.01721 0.00000 -0.00001 0.00000 -0.00001 2.01720 A18 2.14865 -0.00000 0.00001 -0.00000 0.00001 2.14866 A19 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A20 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A21 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A22 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 A23 2.10502 -0.00000 0.00000 -0.00000 -0.00000 2.10502 A24 2.10078 0.00000 -0.00000 0.00000 0.00000 2.10078 A25 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A26 2.09379 -0.00000 0.00000 0.00000 0.00000 2.09380 A27 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A28 2.11713 -0.00000 -0.00000 -0.00000 -0.00000 2.11713 A29 2.09700 0.00000 0.00000 0.00000 0.00001 2.09700 A30 2.06901 0.00000 -0.00000 -0.00000 -0.00000 2.06901 A31 2.03417 0.00000 -0.00000 0.00001 0.00000 2.03417 A32 2.19887 0.00000 0.00001 0.00000 0.00001 2.19888 A33 2.04986 -0.00000 -0.00001 -0.00001 -0.00001 2.04985 A34 2.02311 0.00000 -0.00002 0.00002 0.00001 2.02312 A35 2.12060 0.00000 0.00000 0.00000 0.00001 2.12061 A36 2.13919 -0.00000 0.00001 -0.00003 -0.00001 2.13917 A37 2.10101 0.00000 -0.00000 0.00000 0.00000 2.10101 A38 2.09155 -0.00000 0.00000 -0.00001 -0.00001 2.09154 A39 2.09057 0.00000 -0.00000 0.00001 0.00001 2.09058 A40 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A41 2.10521 0.00000 0.00000 0.00001 0.00001 2.10522 A42 2.10188 -0.00000 -0.00000 -0.00001 -0.00001 2.10187 A43 2.09928 0.00000 0.00000 0.00000 0.00001 2.09928 A44 2.09452 -0.00000 -0.00000 -0.00001 -0.00001 2.09451 A45 2.08937 0.00000 -0.00000 0.00000 0.00000 2.08937 A46 2.11930 0.00000 -0.00000 0.00000 0.00000 2.11930 A47 2.09876 -0.00000 0.00000 -0.00001 -0.00001 2.09875 A48 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 A49 2.03241 0.00000 0.00001 0.00001 0.00002 2.03242 A50 1.86865 -0.00000 -0.00001 -0.00001 -0.00003 1.86862 A51 1.92074 -0.00000 0.00000 -0.00000 0.00000 1.92075 A52 1.90077 0.00000 0.00000 0.00001 0.00001 1.90078 A53 1.87051 -0.00000 -0.00001 -0.00001 -0.00002 1.87050 A54 1.86421 0.00000 0.00001 0.00000 0.00001 1.86421 A55 1.95776 -0.00000 -0.00001 -0.00000 -0.00001 1.95775 A56 1.96299 -0.00000 0.00001 -0.00001 0.00000 1.96299 A57 1.91691 0.00000 0.00001 0.00000 0.00001 1.91692 A58 1.86873 0.00000 -0.00000 0.00001 0.00001 1.86874 A59 1.91274 -0.00000 -0.00001 -0.00000 -0.00001 1.91273 A60 1.84035 -0.00000 0.00000 0.00000 0.00000 1.84036 A61 1.92340 -0.00000 -0.00001 0.00000 -0.00000 1.92339 A62 1.91770 -0.00000 0.00000 -0.00000 0.00000 1.91770 A63 1.92060 0.00000 -0.00000 0.00000 0.00000 1.92060 A64 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A65 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A66 1.89838 -0.00000 -0.00000 -0.00000 -0.00000 1.89838 A67 1.89147 -0.00000 -0.00000 -0.00001 -0.00001 1.89146 A68 1.79141 -0.00000 -0.00000 -0.00001 -0.00001 1.79140 A69 1.93753 -0.00000 0.00000 -0.00001 -0.00000 1.93753 A70 1.89337 -0.00000 -0.00001 -0.00001 -0.00001 1.89336 A71 1.94251 0.00000 0.00000 0.00000 0.00001 1.94251 A72 1.98318 0.00000 -0.00000 0.00001 0.00001 1.98319 A73 1.91257 0.00000 0.00000 0.00001 0.00001 1.91258 A74 1.79669 0.00000 0.00001 -0.00001 0.00000 1.79670 A75 1.98500 0.00000 -0.00000 0.00001 0.00001 1.98501 A76 1.94170 -0.00000 -0.00000 -0.00001 -0.00001 1.94169 A77 1.89306 -0.00000 0.00000 -0.00000 0.00000 1.89306 A78 1.94020 -0.00000 -0.00001 -0.00000 -0.00001 1.94019 A79 1.90491 0.00000 0.00000 0.00000 0.00000 1.90491 A80 1.89898 -0.00000 0.00001 -0.00001 0.00000 1.89898 D1 0.93103 -0.00000 -0.00001 -0.00002 -0.00003 0.93100 D2 3.05628 -0.00000 -0.00002 -0.00003 -0.00005 3.05623 D3 -1.22794 0.00000 -0.00002 -0.00002 -0.00004 -1.22798 D4 3.10609 0.00000 -0.00000 -0.00001 -0.00001 3.10608 D5 -1.05184 -0.00000 -0.00002 -0.00002 -0.00003 -1.05187 D6 0.94712 0.00000 -0.00002 -0.00001 -0.00002 0.94710 D7 -1.13417 0.00000 -0.00000 -0.00001 -0.00001 -1.13418 D8 0.99109 -0.00000 -0.00002 -0.00002 -0.00003 0.99106 D9 2.99005 0.00000 -0.00002 -0.00001 -0.00002 2.99003 D10 -2.99655 -0.00000 0.00003 0.00003 0.00006 -2.99649 D11 -0.86565 0.00000 0.00003 0.00004 0.00007 -0.86558 D12 1.15418 -0.00000 0.00004 0.00003 0.00006 1.15424 D13 1.09408 0.00000 0.00004 0.00004 0.00008 1.09415 D14 -3.05821 0.00000 0.00004 0.00005 0.00009 -3.05813 D15 -1.03838 0.00000 0.00004 0.00004 0.00008 -1.03830 D16 -0.97320 -0.00000 0.00004 0.00001 0.00005 -0.97315 D17 1.15770 -0.00000 0.00004 0.00002 0.00006 1.15776 D18 -3.10566 -0.00000 0.00004 0.00001 0.00005 -3.10560 D19 -2.11492 0.00000 0.00014 0.00002 0.00016 -2.11476 D20 1.00160 0.00000 0.00013 0.00002 0.00015 1.00175 D21 0.00112 -0.00000 0.00013 0.00002 0.00015 0.00127 D22 3.11764 -0.00000 0.00013 0.00001 0.00014 3.11778 D23 2.13020 0.00000 0.00014 0.00003 0.00017 2.13037 D24 -1.03646 0.00000 0.00014 0.00002 0.00016 -1.03631 D25 2.49259 0.00000 0.00007 -0.00001 0.00006 2.49266 D26 -0.62277 0.00000 0.00008 0.00001 0.00009 -0.62268 D27 0.33735 -0.00000 0.00006 -0.00001 0.00005 0.33740 D28 -2.77801 0.00000 0.00006 0.00001 0.00007 -2.77793 D29 -1.79678 -0.00000 0.00005 -0.00002 0.00003 -1.79675 D30 1.37105 -0.00000 0.00005 0.00000 0.00006 1.37110 D31 3.11982 -0.00000 -0.00003 -0.00001 -0.00004 3.11979 D32 -0.01700 -0.00000 -0.00004 -0.00001 -0.00005 -0.01705 D33 0.00127 -0.00000 -0.00002 -0.00000 -0.00003 0.00124 D34 -3.13555 -0.00000 -0.00004 -0.00000 -0.00004 -3.13559 D35 -3.11452 0.00000 0.00002 0.00001 0.00003 -3.11449 D36 0.03714 0.00000 0.00003 0.00001 0.00004 0.03718 D37 0.00175 0.00000 0.00001 0.00000 0.00002 0.00177 D38 -3.12977 0.00000 0.00002 0.00001 0.00003 -3.12974 D39 -0.00328 0.00000 0.00001 0.00000 0.00002 -0.00326 D40 3.13975 0.00000 0.00002 0.00000 0.00002 3.13977 D41 3.13318 0.00000 0.00003 0.00000 0.00003 3.13321 D42 -0.00698 0.00000 0.00003 0.00000 0.00004 -0.00695 D43 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00221 D44 -3.14074 0.00000 -0.00001 0.00000 -0.00000 -3.14075 D45 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D46 -0.00058 0.00000 -0.00001 0.00000 -0.00001 -0.00059 D47 0.00077 -0.00000 -0.00001 -0.00000 -0.00001 0.00076 D48 3.13801 -0.00000 -0.00002 -0.00001 -0.00003 3.13798 D49 -3.13947 -0.00000 -0.00000 -0.00001 -0.00001 -3.13948 D50 -0.00223 -0.00000 -0.00001 -0.00001 -0.00002 -0.00225 D51 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D52 3.12889 -0.00000 -0.00001 -0.00001 -0.00001 3.12888 D53 -3.14003 0.00000 0.00001 0.00001 0.00002 -3.14001 D54 -0.00835 0.00000 0.00000 0.00000 0.00001 -0.00835 D55 -0.02552 0.00000 0.00001 0.00004 0.00005 -0.02547 D56 3.14091 0.00000 0.00000 0.00003 0.00003 3.14094 D57 3.09216 0.00000 0.00001 0.00002 0.00003 3.09218 D58 -0.02460 0.00000 0.00000 0.00001 0.00001 -0.02459 D59 3.12560 -0.00000 0.00000 -0.00002 -0.00002 3.12558 D60 0.00289 -0.00000 0.00002 -0.00004 -0.00002 0.00287 D61 0.01045 0.00000 0.00001 -0.00000 0.00001 0.01046 D62 -3.11226 -0.00000 0.00002 -0.00002 0.00000 -3.11225 D63 0.02080 -0.00000 -0.00001 -0.00001 -0.00002 0.02078 D64 -3.13267 -0.00000 -0.00003 -0.00004 -0.00007 -3.13274 D65 -3.09429 -0.00000 -0.00001 -0.00002 -0.00003 -3.09432 D66 0.03543 -0.00000 -0.00003 -0.00005 -0.00008 0.03534 D67 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D68 3.12865 0.00000 0.00003 0.00000 0.00003 3.12868 D69 -3.13171 0.00000 0.00002 0.00003 0.00005 -3.13166 D70 -0.00107 0.00000 0.00004 0.00003 0.00008 -0.00099 D71 -0.01193 0.00000 0.00001 0.00001 0.00002 -0.01191 D72 3.12373 0.00000 0.00002 0.00002 0.00004 3.12377 D73 3.14060 0.00000 -0.00002 0.00001 -0.00001 3.14059 D74 -0.00693 0.00000 -0.00001 0.00002 0.00001 -0.00692 D75 0.00763 -0.00000 -0.00001 -0.00001 -0.00002 0.00761 D76 3.13069 0.00000 -0.00002 0.00001 -0.00002 3.13068 D77 -3.12805 -0.00000 -0.00002 -0.00002 -0.00004 -3.12809 D78 -0.00499 -0.00000 -0.00003 -0.00000 -0.00004 -0.00502 D79 -3.07933 -0.00000 -0.00002 -0.00009 -0.00010 -3.07943 D80 -0.97150 -0.00000 -0.00002 -0.00008 -0.00010 -0.97160 D81 1.07225 -0.00000 -0.00001 -0.00008 -0.00009 1.07216 D82 1.08991 -0.00000 -0.00001 -0.00008 -0.00009 1.08982 D83 -3.08545 0.00000 -0.00001 -0.00008 -0.00009 -3.08554 D84 -1.04170 0.00000 -0.00000 -0.00008 -0.00008 -1.04178 D85 -0.92075 -0.00000 -0.00002 -0.00009 -0.00010 -0.92085 D86 1.18708 0.00000 -0.00002 -0.00008 -0.00010 1.18698 D87 -3.05236 0.00000 -0.00001 -0.00008 -0.00009 -3.05245 D88 -3.07437 -0.00000 -0.00002 0.00001 -0.00001 -3.07438 D89 -0.97409 -0.00000 -0.00002 0.00001 -0.00001 -0.97410 D90 1.11578 -0.00000 -0.00002 0.00001 -0.00001 1.11577 D91 1.04738 0.00000 -0.00002 0.00001 -0.00001 1.04737 D92 -3.13552 0.00000 -0.00002 0.00001 -0.00001 -3.13553 D93 -1.04565 0.00000 -0.00002 0.00001 -0.00001 -1.04566 D94 -0.94038 -0.00000 -0.00002 0.00001 -0.00001 -0.94040 D95 1.15990 -0.00000 -0.00002 0.00001 -0.00001 1.15989 D96 -3.03342 -0.00000 -0.00002 0.00001 -0.00001 -3.03343 D97 1.86751 0.00000 -0.00011 0.00001 -0.00010 1.86741 D98 -2.25746 -0.00000 -0.00012 0.00001 -0.00010 -2.25756 D99 -0.22129 -0.00000 -0.00012 0.00001 -0.00011 -0.22140 D100 -2.30135 0.00000 0.00013 -0.00003 0.00009 -2.30126 D101 1.82366 0.00000 0.00014 -0.00003 0.00011 1.82377 D102 -0.18234 0.00000 0.00014 -0.00004 0.00010 -0.18224 D103 0.50285 0.00000 0.00006 0.00002 0.00008 0.50293 D104 -1.57419 0.00000 0.00006 0.00003 0.00009 -1.57410 D105 2.60656 0.00000 0.00006 0.00003 0.00008 2.60664 D106 -0.59745 -0.00000 0.00003 -0.00005 -0.00002 -0.59747 D107 -2.64176 -0.00000 0.00002 -0.00005 -0.00003 -2.64179 D108 1.48186 -0.00000 0.00002 -0.00005 -0.00003 1.48183 D109 1.47611 -0.00000 0.00003 -0.00006 -0.00003 1.47608 D110 -0.56821 -0.00000 0.00002 -0.00006 -0.00004 -0.56825 D111 -2.72777 -0.00000 0.00003 -0.00007 -0.00004 -2.72781 D112 -2.63806 0.00000 0.00004 -0.00004 -0.00000 -2.63806 D113 1.60081 0.00000 0.00003 -0.00004 -0.00001 1.60080 D114 -0.55875 0.00000 0.00003 -0.00005 -0.00001 -0.55876 D115 0.48049 0.00000 -0.00010 0.00005 -0.00005 0.48044 D116 2.58891 0.00000 -0.00010 0.00006 -0.00004 2.58888 D117 -1.59986 0.00000 -0.00010 0.00007 -0.00004 -1.59989 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.662891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5824 -DE/DX = 0.0 ! ! R2 R(1,26) 1.524 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,43) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3337 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5785 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5758 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3948 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3923 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3928 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0855 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3934 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0862 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R20 R(15,21) 1.3987 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0842 -DE/DX = 0.0 ! ! R22 R(16,18) 1.3904 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3942 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3909 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0854 -DE/DX = 0.0 ! ! R27 R(20,21) 1.395 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0861 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0838 -DE/DX = 0.0 ! ! R30 R(26,27) 1.5235 -DE/DX = 0.0 ! ! R31 R(26,40) 1.0935 -DE/DX = 0.0 ! ! R32 R(26,41) 1.095 -DE/DX = 0.0 ! ! R33 R(27,28) 1.5253 -DE/DX = 0.0 ! ! R34 R(27,32) 1.448 -DE/DX = 0.0 ! ! R35 R(27,35) 1.4409 -DE/DX = 0.0 ! ! R36 R(28,29) 1.0921 -DE/DX = 0.0 ! ! R37 R(28,30) 1.0911 -DE/DX = 0.0 ! ! R38 R(28,31) 1.0915 -DE/DX = 0.0 ! ! R39 R(32,33) 1.4197 -DE/DX = 0.0 ! ! R40 R(33,34) 1.5219 -DE/DX = 0.0 ! ! R41 R(33,38) 1.0954 -DE/DX = 0.0 ! ! R42 R(33,39) 1.0924 -DE/DX = 0.0 ! ! R43 R(34,35) 1.4163 -DE/DX = 0.0 ! ! R44 R(34,36) 1.0919 -DE/DX = 0.0 ! ! R45 R(34,37) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,26) 111.0043 -DE/DX = 0.0 ! ! A2 A(2,1,42) 112.4655 -DE/DX = 0.0 ! ! A3 A(2,1,43) 105.4436 -DE/DX = 0.0 ! ! A4 A(26,1,42) 110.6823 -DE/DX = 0.0 ! ! A5 A(26,1,43) 109.3615 -DE/DX = 0.0 ! ! A6 A(42,1,43) 107.6584 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.093 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.9714 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.7272 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.9145 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.4574 -DE/DX = 0.0 ! ! A12 A(4,2,15) 106.4316 -DE/DX = 0.0 ! ! A13 A(2,4,5) 116.6381 -DE/DX = 0.0 ! ! A14 A(2,4,9) 125.5828 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7643 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3132 -DE/DX = 0.0 ! ! A17 A(4,5,14) 115.5774 -DE/DX = 0.0 ! ! A18 A(6,5,14) 123.1088 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.362 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.8611 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.7769 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.0257 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.6087 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.3656 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2319 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9656 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.802 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.3026 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.1491 -DE/DX = 0.0 ! ! A30 A(8,9,10) 118.5458 -DE/DX = 0.0 ! ! A31 A(2,15,16) 116.5493 -DE/DX = 0.0 ! ! A32 A(2,15,21) 125.9861 -DE/DX = 0.0 ! ! A33 A(16,15,21) 117.4486 -DE/DX = 0.0 ! ! A34 A(15,16,17) 115.9159 -DE/DX = 0.0 ! ! A35 A(15,16,18) 121.5016 -DE/DX = 0.0 ! ! A36 A(17,16,18) 122.5664 -DE/DX = 0.0 ! ! A37 A(16,18,19) 120.3789 -DE/DX = 0.0 ! ! A38 A(16,18,25) 119.8367 -DE/DX = 0.0 ! ! A39 A(19,18,25) 119.7809 -DE/DX = 0.0 ! ! A40 A(18,19,20) 118.9486 -DE/DX = 0.0 ! ! A41 A(18,19,24) 120.6195 -DE/DX = 0.0 ! ! A42 A(20,19,24) 120.4289 -DE/DX = 0.0 ! ! A43 A(19,20,21) 120.2797 -DE/DX = 0.0 ! ! A44 A(19,20,23) 120.0074 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.712 -DE/DX = 0.0 ! ! A46 A(15,21,20) 121.427 -DE/DX = 0.0 ! ! A47 A(15,21,22) 120.2499 -DE/DX = 0.0 ! ! A48 A(20,21,22) 118.3145 -DE/DX = 0.0 ! ! A49 A(1,26,27) 116.4482 -DE/DX = 0.0 ! ! A50 A(1,26,40) 107.0655 -DE/DX = 0.0 ! ! A51 A(1,26,41) 110.0505 -DE/DX = 0.0 ! ! A52 A(27,26,40) 108.906 -DE/DX = 0.0 ! ! A53 A(27,26,41) 107.1724 -DE/DX = 0.0 ! ! A54 A(40,26,41) 106.8111 -DE/DX = 0.0 ! ! A55 A(26,27,28) 112.1715 -DE/DX = 0.0 ! ! A56 A(26,27,32) 112.4709 -DE/DX = 0.0 ! ! A57 A(26,27,35) 109.8307 -DE/DX = 0.0 ! ! A58 A(28,27,32) 107.0705 -DE/DX = 0.0 ! ! A59 A(28,27,35) 109.5918 -DE/DX = 0.0 ! ! A60 A(32,27,35) 105.4446 -DE/DX = 0.0 ! ! A61 A(27,28,29) 110.2026 -DE/DX = 0.0 ! ! A62 A(27,28,30) 109.8761 -DE/DX = 0.0 ! ! A63 A(27,28,31) 110.0421 -DE/DX = 0.0 ! ! A64 A(29,28,30) 109.1696 -DE/DX = 0.0 ! ! A65 A(29,28,31) 108.7495 -DE/DX = 0.0 ! ! A66 A(30,28,31) 108.769 -DE/DX = 0.0 ! ! A67 A(27,32,33) 108.3734 -DE/DX = 0.0 ! ! A68 A(32,33,34) 102.6403 -DE/DX = 0.0 ! ! A69 A(32,33,38) 111.0126 -DE/DX = 0.0 ! ! A70 A(32,33,39) 108.4823 -DE/DX = 0.0 ! ! A71 A(34,33,38) 111.2976 -DE/DX = 0.0 ! ! A72 A(34,33,39) 113.6276 -DE/DX = 0.0 ! ! A73 A(38,33,39) 109.582 -DE/DX = 0.0 ! ! A74 A(33,34,35) 102.9428 -DE/DX = 0.0 ! ! A75 A(33,34,36) 113.732 -DE/DX = 0.0 ! ! A76 A(33,34,37) 111.2511 -DE/DX = 0.0 ! ! A77 A(35,34,36) 108.4641 -DE/DX = 0.0 ! ! A78 A(35,34,37) 111.1653 -DE/DX = 0.0 ! ! A79 A(36,34,37) 109.1434 -DE/DX = 0.0 ! ! A80 A(27,35,34) 108.8037 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 53.3438 -DE/DX = 0.0 ! ! D2 D(26,1,2,4) 175.112 -DE/DX = 0.0 ! ! D3 D(26,1,2,15) -70.356 -DE/DX = 0.0 ! ! D4 D(42,1,2,3) 177.9659 -DE/DX = 0.0 ! ! D5 D(42,1,2,4) -60.2659 -DE/DX = 0.0 ! ! D6 D(42,1,2,15) 54.2661 -DE/DX = 0.0 ! ! D7 D(43,1,2,3) -64.9829 -DE/DX = 0.0 ! ! D8 D(43,1,2,4) 56.7853 -DE/DX = 0.0 ! ! D9 D(43,1,2,15) 171.3173 -DE/DX = 0.0 ! ! D10 D(2,1,26,27) -171.6895 -DE/DX = 0.0 ! ! D11 D(2,1,26,40) -49.5982 -DE/DX = 0.0 ! ! D12 D(2,1,26,41) 66.1296 -DE/DX = 0.0 ! ! D13 D(42,1,26,27) 62.686 -DE/DX = 0.0 ! ! D14 D(42,1,26,40) -175.2227 -DE/DX = 0.0 ! ! D15 D(42,1,26,41) -59.4949 -DE/DX = 0.0 ! ! D16 D(43,1,26,27) -55.7602 -DE/DX = 0.0 ! ! D17 D(43,1,26,40) 66.3312 -DE/DX = 0.0 ! ! D18 D(43,1,26,41) -177.941 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -121.1762 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) 57.3876 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) 0.0639 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) 178.6277 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) 122.0512 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) -59.385 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 142.815 -DE/DX = 0.0 ! ! D26 D(1,2,15,21) -35.6819 -DE/DX = 0.0 ! ! D27 D(3,2,15,16) 19.3288 -DE/DX = 0.0 ! ! D28 D(3,2,15,21) -159.1681 -DE/DX = 0.0 ! ! D29 D(4,2,15,16) -102.9479 -DE/DX = 0.0 ! ! D30 D(4,2,15,21) 78.5552 -DE/DX = 0.0 ! ! D31 D(2,4,5,6) 178.7527 -DE/DX = 0.0 ! ! D32 D(2,4,5,14) -0.9738 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) 0.0728 -DE/DX = 0.0 ! ! D34 D(9,4,5,14) -179.6537 -DE/DX = 0.0 ! ! D35 D(2,4,9,8) -178.4489 -DE/DX = 0.0 ! ! D36 D(2,4,9,10) 2.128 -DE/DX = 0.0 ! ! D37 D(5,4,9,8) 0.1003 -DE/DX = 0.0 ! ! D38 D(5,4,9,10) -179.3228 -DE/DX = 0.0 ! ! D39 D(4,5,6,7) -0.1877 -DE/DX = 0.0 ! ! D40 D(4,5,6,13) 179.8943 -DE/DX = 0.0 ! ! D41 D(14,5,6,7) 179.5178 -DE/DX = 0.0 ! ! D42 D(14,5,6,13) -0.4002 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 0.1266 -DE/DX = 0.0 ! ! D44 D(5,6,7,12) -179.9514 -DE/DX = 0.0 ! ! D45 D(13,6,7,8) -179.9553 -DE/DX = 0.0 ! ! D46 D(13,6,7,12) -0.0333 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 0.044 -DE/DX = 0.0 ! ! D48 D(6,7,8,11) 179.7945 -DE/DX = 0.0 ! ! D49 D(12,7,8,9) -179.8782 -DE/DX = 0.0 ! ! D50 D(12,7,8,11) -0.1278 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) -0.1598 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) 179.2723 -DE/DX = 0.0 ! ! D53 D(11,8,9,4) -179.9107 -DE/DX = 0.0 ! ! D54 D(11,8,9,10) -0.4786 -DE/DX = 0.0 ! ! D55 D(2,15,16,17) -1.462 -DE/DX = 0.0 ! ! D56 D(2,15,16,18) 179.9609 -DE/DX = 0.0 ! ! D57 D(21,15,16,17) 177.1675 -DE/DX = 0.0 ! ! D58 D(21,15,16,18) -1.4096 -DE/DX = 0.0 ! ! D59 D(2,15,21,20) 179.0834 -DE/DX = 0.0 ! ! D60 D(2,15,21,22) 0.1656 -DE/DX = 0.0 ! ! D61 D(16,15,21,20) 0.5987 -DE/DX = 0.0 ! ! D62 D(16,15,21,22) -178.3192 -DE/DX = 0.0 ! ! D63 D(15,16,18,19) 1.1917 -DE/DX = 0.0 ! ! D64 D(15,16,18,25) -179.4888 -DE/DX = 0.0 ! ! D65 D(17,16,18,19) -177.2897 -DE/DX = 0.0 ! ! D66 D(17,16,18,25) 2.0298 -DE/DX = 0.0 ! ! D67 D(16,18,19,20) -0.1138 -DE/DX = 0.0 ! ! D68 D(16,18,19,24) 179.2587 -DE/DX = 0.0 ! ! D69 D(25,18,19,20) -179.4336 -DE/DX = 0.0 ! ! D70 D(25,18,19,24) -0.0612 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) -0.6834 -DE/DX = 0.0 ! ! D72 D(18,19,20,23) 178.9768 -DE/DX = 0.0 ! ! D73 D(24,19,20,21) 179.9429 -DE/DX = 0.0 ! ! D74 D(24,19,20,23) -0.3969 -DE/DX = 0.0 ! ! D75 D(19,20,21,15) 0.4374 -DE/DX = 0.0 ! ! D76 D(19,20,21,22) 179.3755 -DE/DX = 0.0 ! ! D77 D(23,20,21,15) -179.2238 -DE/DX = 0.0 ! ! D78 D(23,20,21,22) -0.2857 -DE/DX = 0.0 ! ! D79 D(1,26,27,28) -176.4325 -DE/DX = 0.0 ! ! D80 D(1,26,27,32) -55.663 -DE/DX = 0.0 ! ! D81 D(1,26,27,35) 61.4352 -DE/DX = 0.0 ! ! D82 D(40,26,27,28) 62.4472 -DE/DX = 0.0 ! ! D83 D(40,26,27,32) -176.7833 -DE/DX = 0.0 ! ! D84 D(40,26,27,35) -59.6851 -DE/DX = 0.0 ! ! D85 D(41,26,27,28) -52.7549 -DE/DX = 0.0 ! ! D86 D(41,26,27,32) 68.0146 -DE/DX = 0.0 ! ! D87 D(41,26,27,35) -174.8873 -DE/DX = 0.0 ! ! D88 D(26,27,28,29) -176.1483 -DE/DX = 0.0 ! ! D89 D(26,27,28,30) -55.811 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) 63.9296 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) 60.0107 -DE/DX = 0.0 ! ! D92 D(32,27,28,30) -179.652 -DE/DX = 0.0 ! ! D93 D(32,27,28,31) -59.9114 -DE/DX = 0.0 ! ! D94 D(35,27,28,29) -53.88 -DE/DX = 0.0 ! ! D95 D(35,27,28,30) 66.4572 -DE/DX = 0.0 ! ! D96 D(35,27,28,31) -173.8022 -DE/DX = 0.0 ! ! D97 D(26,27,32,33) 107.0003 -DE/DX = 0.0 ! ! D98 D(28,27,32,33) -129.3427 -DE/DX = 0.0 ! ! D99 D(35,27,32,33) -12.679 -DE/DX = 0.0 ! ! D100 D(26,27,35,34) -131.8578 -DE/DX = 0.0 ! ! D101 D(28,27,35,34) 104.488 -DE/DX = 0.0 ! ! D102 D(32,27,35,34) -10.4474 -DE/DX = 0.0 ! ! D103 D(27,32,33,34) 28.8112 -DE/DX = 0.0 ! ! D104 D(27,32,33,38) -90.1943 -DE/DX = 0.0 ! ! D105 D(27,32,33,39) 149.3449 -DE/DX = 0.0 ! ! D106 D(32,33,34,35) -34.2311 -DE/DX = 0.0 ! ! D107 D(32,33,34,36) -151.3618 -DE/DX = 0.0 ! ! D108 D(32,33,34,37) 84.9044 -DE/DX = 0.0 ! ! D109 D(38,33,34,35) 84.5746 -DE/DX = 0.0 ! ! D110 D(38,33,34,36) -32.556 -DE/DX = 0.0 ! ! D111 D(38,33,34,37) -156.2898 -DE/DX = 0.0 ! ! D112 D(39,33,34,35) -151.1496 -DE/DX = 0.0 ! ! D113 D(39,33,34,36) 91.7198 -DE/DX = 0.0 ! ! D114 D(39,33,34,37) -32.0141 -DE/DX = 0.0 ! ! D115 D(33,34,35,27) 27.5302 -DE/DX = 0.0 ! ! D116 D(36,34,35,27) 148.3338 -DE/DX = 0.0 ! ! D117 D(37,34,35,27) -91.665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463217 0.476806 0.162653 2 6 0 0.386926 0.435214 1.742704 3 8 0 1.602927 0.517845 2.284301 4 6 0 -0.529929 1.648604 2.165361 5 6 0 0.041177 2.598849 3.011706 6 6 0 -0.671357 3.721574 3.424500 7 6 0 -1.980422 3.922411 2.993275 8 6 0 -2.564724 2.983207 2.146815 9 6 0 -1.845569 1.860673 1.741476 10 1 0 -2.330983 1.141213 1.092115 11 1 0 -3.585864 3.122936 1.803923 12 1 0 -2.539334 4.796661 3.311971 13 1 0 -0.203870 4.446081 4.085543 14 1 0 1.064428 2.402263 3.313832 15 6 0 -0.362340 -0.871780 2.204830 16 6 0 0.117907 -1.491041 3.361540 17 1 0 0.981833 -1.026852 3.823708 18 6 0 -0.466596 -2.649224 3.861712 19 6 0 -1.541998 -3.239122 3.198971 20 6 0 -2.020091 -2.649336 2.033568 21 6 0 -1.438184 -1.478162 1.548083 22 1 0 -1.829181 -1.051446 0.631758 23 1 0 -2.846244 -3.103534 1.494375 24 1 0 -1.993535 -4.149846 3.579373 25 1 0 -0.076390 -3.103600 4.768038 26 6 0 1.424086 -0.581410 -0.365877 27 6 0 1.743231 -0.525311 -1.854551 28 6 0 2.641831 -1.676657 -2.294390 29 1 0 2.905460 -1.567818 -3.348607 30 1 0 3.554088 -1.684708 -1.695946 31 1 0 2.124292 -2.628053 -2.158567 32 8 0 0.553261 -0.576376 -2.677986 33 6 0 0.331464 0.714994 -3.224446 34 6 0 1.739029 1.287870 -3.307178 35 8 0 2.375891 0.729791 -2.171888 36 1 0 1.776167 2.375958 -3.224534 37 1 0 2.240996 0.979379 -4.235768 38 1 0 -0.304740 1.316241 -2.565844 39 1 0 -0.152701 0.600983 -4.197040 40 1 0 2.354436 -0.481381 0.199948 41 1 0 1.032260 -1.582314 -0.156721 42 1 0 -0.521119 0.374571 -0.306747 43 1 0 0.846569 1.469814 -0.084104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582439 0.000000 3 O 2.408737 1.333722 0.000000 4 C 2.523943 1.578473 2.416989 0.000000 5 C 3.577470 2.532039 2.701621 1.394785 0.000000 6 C 4.738716 3.840386 4.091003 2.429535 1.392342 7 C 5.084878 4.396454 4.993406 2.821271 2.416406 8 C 4.403109 3.920180 4.844195 2.433495 2.772451 9 C 3.120619 2.648767 3.740317 1.398414 2.391276 10 H 3.018757 2.882487 4.157589 2.157105 3.381815 11 H 5.107919 4.796943 5.825875 3.412189 3.858605 12 H 6.131449 5.481589 6.043402 3.906749 3.402878 13 H 5.620429 4.682413 4.684018 3.408708 2.150684 14 H 3.741493 2.607055 2.213808 2.104510 1.084882 15 C 2.582773 1.575816 2.408246 2.526259 3.585964 16 C 3.771543 2.530506 2.720543 3.421682 4.105541 17 H 3.991651 2.611921 2.267515 3.491935 3.832739 18 C 4.931496 3.838288 4.098961 4.620925 5.340656 19 C 5.200792 4.397978 4.984173 5.097304 6.051728 20 C 4.409071 3.923364 4.818731 4.550851 5.722676 21 C 3.058863 2.651399 3.711391 3.314005 4.577414 22 H 2.794763 2.890586 4.119823 3.366046 4.742050 23 H 5.054192 4.799771 5.790812 5.329011 6.569373 24 H 6.254240 5.482949 6.033167 6.145210 7.071576 25 H 5.858332 4.678730 4.701481 5.437193 5.967951 26 C 1.523953 2.560340 2.874681 3.898500 4.840925 27 C 2.590711 3.962628 4.270592 5.104200 6.028086 28 C 3.926935 5.083574 5.182622 6.403655 7.293696 29 H 4.740673 6.023006 6.146237 7.249214 8.125196 30 H 4.204761 5.133157 4.949812 6.534512 7.269896 31 H 4.217509 5.255660 5.468782 6.635589 7.641439 32 O 3.030928 4.538004 5.188777 5.438919 6.535815 33 C 3.398018 4.975332 5.657011 5.537476 6.520948 34 C 3.784871 5.296840 5.645892 5.935232 6.673055 35 O 3.028598 4.400772 4.527694 5.300918 5.984473 36 H 4.099226 5.510892 5.816344 5.907460 6.476926 37 H 4.770659 6.282979 6.567453 7.007163 7.745177 38 H 2.956198 4.451764 5.272622 4.748208 5.733569 39 H 4.404735 5.966509 6.715424 6.459099 7.482986 40 H 2.120430 2.662957 2.430586 4.088918 4.769169 41 H 2.160043 2.845117 3.270309 4.274498 5.338848 42 H 1.095310 2.242425 3.353450 2.781107 4.034317 43 H 1.092664 2.149162 2.662267 2.643257 3.392259 6 7 8 9 10 6 C 0.000000 7 C 1.392818 0.000000 8 C 2.400522 1.392841 0.000000 9 C 2.770253 2.415771 1.393401 0.000000 10 H 3.853913 3.387087 2.135408 1.083937 0.000000 11 H 3.388066 2.152013 1.086198 2.150776 2.451249 12 H 2.158197 1.085479 2.155655 3.401146 4.281760 13 H 1.086477 2.150214 3.387079 3.856704 4.940382 14 H 2.183066 3.418292 3.856186 3.351672 4.249128 15 C 4.762562 5.120948 4.440134 3.143401 3.027513 16 C 5.272405 5.817565 5.356394 4.208780 4.251601 17 H 5.043804 5.827502 5.609868 4.546173 4.810079 18 C 6.389065 6.799429 6.250384 5.170699 5.051141 19 C 7.018559 7.177888 6.392995 5.312660 4.924295 20 C 6.659000 6.641571 5.659947 4.522826 3.918067 21 C 5.580880 5.616831 4.640193 3.369151 2.804661 22 H 5.649928 5.508074 4.372053 3.116436 2.295972 23 H 7.418735 7.236038 6.128079 5.070085 4.294786 24 H 7.983195 8.093517 7.297872 6.286978 5.856247 25 H 6.981553 7.492659 7.078971 6.077341 6.050953 26 C 6.105204 6.569549 5.910221 4.592967 4.381063 27 C 7.192681 7.559712 6.846832 5.612826 5.297110 28 C 8.533687 8.981881 8.279302 6.995547 6.643620 29 H 9.308398 9.707416 8.990795 7.761171 7.381003 30 H 8.561615 9.168390 8.602098 7.317232 7.098815 31 H 8.905283 9.289711 8.485837 7.149741 6.680104 32 O 7.563888 7.669539 6.758044 5.587955 5.048033 33 C 7.365708 7.368337 6.510233 5.541880 5.089497 34 C 7.553038 7.776299 7.151398 6.218228 5.995022 35 O 7.039606 7.473232 6.938210 5.866348 5.742617 36 H 7.211846 7.427289 6.932783 6.167962 6.084960 37 H 8.641826 8.873605 8.236967 7.294117 7.022502 38 H 6.465622 6.364262 5.485932 4.606905 4.185327 39 H 8.251968 8.128535 7.192867 6.302269 5.745601 40 H 6.100656 6.781376 6.323907 5.049908 5.038049 41 H 6.622589 7.021447 6.252084 4.872290 4.504287 42 H 5.014699 5.060324 4.123259 2.856201 2.412502 43 H 4.436759 4.845345 4.347905 3.276145 3.404161 11 12 13 14 15 11 H 0.000000 12 H 2.484107 0.000000 13 H 4.288868 2.485099 0.000000 14 H 4.942106 4.326690 2.526125 0.000000 15 C 5.148747 6.172220 5.642858 3.739641 0.000000 16 C 6.118241 6.826316 5.989753 4.006993 1.397174 17 H 6.493391 6.824501 5.606019 3.467799 2.109884 18 C 6.876202 7.748527 7.103695 5.306762 2.432166 19 C 6.826370 8.098226 7.851048 6.215455 2.825636 20 C 5.985274 7.572767 7.606195 6.055740 2.436632 21 C 5.084101 6.610389 6.561928 4.943545 1.398734 22 H 4.678180 6.472111 6.692763 5.243529 2.158346 23 H 6.277881 8.112394 8.407912 6.994111 3.413979 24 H 7.653829 8.967129 8.794833 7.235454 3.910995 25 H 7.737709 8.402402 7.581539 5.807814 3.410692 26 C 6.597713 7.626199 6.909490 4.750992 3.143910 27 C 7.422493 8.564853 7.986906 5.978599 4.586071 28 C 8.866592 10.008976 9.289213 7.111817 5.469538 29 H 9.523079 10.701200 10.054924 7.971138 6.481022 30 H 9.292009 10.208681 9.226832 6.928176 5.587066 31 H 9.021147 10.334534 9.718674 7.508299 5.320438 32 O 7.134758 8.620514 8.458348 6.710847 4.976694 33 C 6.813820 8.223517 8.224569 6.792142 5.698794 34 C 7.605611 8.627233 8.270519 6.747943 6.281885 35 O 7.554915 8.412585 7.721491 5.883046 5.405423 36 H 7.388825 8.198125 7.851318 6.577043 6.678249 37 H 8.661698 9.715532 9.340215 7.772090 7.189260 38 H 5.755414 7.187172 7.351668 6.133894 5.248818 39 H 7.359240 8.926645 9.131735 7.819157 6.572436 40 H 7.130990 7.841646 6.776627 4.435742 3.398946 41 H 6.878268 8.091936 7.474381 5.284187 2.833141 42 H 4.626133 6.059967 5.997504 4.442306 2.808313 43 H 5.093518 5.836573 5.229488 3.530283 3.490523 16 17 18 19 20 16 C 0.000000 17 H 1.084177 0.000000 18 C 1.390397 2.175196 0.000000 19 C 2.416092 3.413819 1.394165 0.000000 20 C 2.770594 3.853388 2.399053 1.390893 0.000000 21 C 2.389604 3.352407 2.769160 2.416028 1.394976 22 H 3.381731 4.253346 3.852550 3.385113 2.134191 23 H 3.856505 4.938884 3.387242 2.150602 1.086073 24 H 3.402188 4.320371 2.159428 1.085362 2.154472 25 H 2.148566 2.514851 1.086344 2.151359 3.385506 26 C 4.053044 4.236346 5.071789 5.345020 4.679317 27 C 5.548145 5.750991 6.486139 6.610264 5.813049 28 C 6.196304 6.372516 6.964610 7.079742 6.435126 29 H 7.266527 7.445474 8.032988 8.089742 7.375536 30 H 6.117435 6.125018 6.927031 7.235089 6.775784 31 H 5.982471 6.297354 6.554152 6.520606 5.894943 32 O 6.123889 6.531357 6.935738 6.783727 5.754828 33 C 6.948913 7.289271 7.884700 7.772077 6.670475 34 C 7.404200 7.535305 8.471038 8.578390 7.626018 35 O 6.375689 6.401279 7.476751 7.742626 6.959096 36 H 7.815361 7.866880 8.972030 9.154276 8.204437 37 H 8.266170 8.400334 9.277230 9.347842 8.404107 38 H 6.572164 6.926163 7.554111 7.450855 6.310533 39 H 7.847414 8.262530 8.695163 8.448523 7.271327 40 H 4.002142 3.913210 5.105515 5.637507 5.215235 41 H 3.636279 4.019315 4.419578 4.542300 3.905476 42 H 4.164755 4.613405 5.149986 5.137220 4.107068 43 H 4.601095 4.639250 5.853234 6.217550 5.446988 21 22 23 24 25 21 C 0.000000 22 H 1.083798 0.000000 23 H 2.151128 2.447365 0.000000 24 H 3.401830 4.279665 2.483767 0.000000 25 H 3.855469 4.938869 4.288235 2.486564 0.000000 26 C 3.558089 3.435106 5.296921 6.322885 5.913540 27 C 4.754708 4.384139 6.239056 7.525172 7.336026 28 C 5.608077 5.379886 6.819802 7.880633 7.700829 29 H 6.546209 6.206993 7.674308 8.869269 8.782367 30 H 5.957279 5.899051 7.290780 8.042513 7.548292 31 H 5.268087 5.089357 6.186784 7.224701 7.283337 32 O 4.758018 4.105621 5.945735 7.642670 7.888383 33 C 5.542438 4.760147 6.851734 8.681258 8.867231 34 C 6.428000 5.806870 7.960156 9.535480 9.369625 35 O 5.767184 5.358719 7.443559 8.716637 8.298864 36 H 6.925617 6.294173 8.582518 10.153321 9.866039 37 H 7.282089 6.662087 8.682439 10.262390 10.154286 38 H 5.100763 4.260812 6.517595 8.396061 8.565802 39 H 6.243537 5.372001 7.305534 9.296862 9.700638 40 H 4.146687 4.244301 5.966432 6.616873 5.801068 41 H 3.003381 3.015189 4.481408 5.450326 5.272254 42 H 2.777413 2.150660 4.554938 6.143312 6.168378 43 H 4.071204 3.745511 6.086377 7.284768 6.731363 26 27 28 29 30 26 C 0.000000 27 C 1.523532 0.000000 28 C 2.530144 1.525299 0.000000 29 H 3.473348 2.160972 1.092117 0.000000 30 H 2.742856 2.156051 1.091060 1.779233 0.000000 31 H 2.809408 2.158508 1.091536 1.774970 1.774326 32 O 2.470669 1.447992 2.391629 2.639229 3.346305 33 C 3.323537 2.325522 3.452940 3.442688 4.298858 34 C 3.499235 2.323310 3.260247 3.085001 3.837541 35 O 2.426285 1.440918 2.424195 2.635169 2.728456 36 H 4.128184 3.208629 4.247143 4.104152 4.688985 37 H 4.251995 2.860430 3.314234 2.777910 3.907974 38 H 3.380795 2.844546 4.208730 4.385875 4.965176 39 H 4.308377 3.217196 4.076411 3.843940 5.021964 40 H 1.093488 2.143937 2.780827 3.751828 2.545893 41 H 1.095027 2.122584 2.677546 3.700976 2.956233 42 H 2.168229 2.886653 4.261750 4.976668 4.772610 43 H 2.149521 2.814074 4.243655 4.911539 4.458666 31 32 33 34 35 31 H 0.000000 32 O 2.635776 0.000000 33 C 3.940342 1.419665 0.000000 34 C 4.099048 2.297246 1.521930 0.000000 35 O 3.367283 2.298735 2.299517 1.416308 0.000000 36 H 5.128119 3.241988 2.201356 1.091853 2.043917 37 H 4.164368 2.774078 2.176921 1.099735 2.083288 38 H 4.650111 2.081044 1.095450 2.174253 2.772167 39 H 4.445980 2.047457 1.092407 2.200525 3.242160 40 H 3.197461 3.396433 4.153336 3.976042 2.663270 41 H 2.508684 2.756470 3.896110 4.320054 3.348444 42 H 4.409443 2.771528 3.058717 3.865873 3.463755 43 H 4.767441 3.316797 3.270601 3.349297 2.691710 36 37 38 39 40 36 H 0.000000 37 H 1.785803 0.000000 38 H 2.426324 3.063151 0.000000 39 H 2.795860 2.423730 1.787599 0.000000 40 H 4.497317 4.671431 4.237012 5.175978 0.000000 41 H 5.062884 4.966080 3.999134 4.742899 1.757105 42 H 4.218596 4.840690 2.457048 3.914253 3.042731 43 H 3.398168 4.406956 2.740097 4.320839 2.482240 41 42 43 41 H 0.000000 42 H 2.502977 0.000000 43 H 3.058634 1.766267 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664734 0.348092 -0.113491 2 6 0 0.757994 0.033912 -0.730943 3 8 0 0.704744 -0.006952 -2.062975 4 6 0 1.717429 1.175976 -0.214466 5 6 0 2.347670 1.951040 -1.187862 6 6 0 3.193901 3.000868 -0.840918 7 6 0 3.427435 3.303727 0.498366 8 6 0 2.804597 2.539856 1.482531 9 6 0 1.962016 1.488766 1.126393 10 1 0 1.500968 0.904652 1.914531 11 1 0 2.978551 2.760564 2.531747 12 1 0 4.085783 4.121783 0.773365 13 1 0 3.674007 3.588330 -1.618619 14 1 0 2.128510 1.681404 -2.215594 15 6 0 1.310389 -1.315990 -0.134436 16 6 0 2.026645 -2.137985 -1.008163 17 1 0 2.116160 -1.781299 -2.028065 18 6 0 2.560670 -3.351794 -0.590208 19 6 0 2.370301 -3.792469 0.718708 20 6 0 1.641116 -2.998028 1.597194 21 6 0 1.123107 -1.773925 1.173875 22 1 0 0.551119 -1.185372 1.881726 23 1 0 1.468189 -3.332341 2.615960 24 1 0 2.775225 -4.744875 1.045769 25 1 0 3.120157 -3.965819 -1.290274 26 6 0 -1.714694 -0.623794 -0.638328 27 6 0 -3.163166 -0.316817 -0.279379 28 6 0 -4.120576 -1.394391 -0.778115 29 1 0 -5.153072 -1.109829 -0.564345 30 1 0 -4.001131 -1.527439 -1.854424 31 1 0 -3.907969 -2.342754 -0.281269 32 8 0 -3.365726 -0.196425 1.149311 33 6 0 -3.560937 1.175093 1.459596 34 6 0 -4.179488 1.721115 0.180719 35 8 0 -3.543210 0.959480 -0.829721 36 1 0 -3.964695 2.777069 0.004734 37 1 0 -5.268358 1.567486 0.167416 38 1 0 -2.607774 1.667007 1.682106 39 1 0 -4.219699 1.243250 2.328354 40 1 0 -1.616388 -0.645180 -1.727179 41 1 0 -1.500737 -1.636549 -0.281070 42 1 0 -0.654125 0.351766 0.981762 43 1 0 -0.909243 1.359813 -0.445982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379963 0.2076379 0.1553904 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.02980 -19.02917 -18.84884 -10.16756 -10.13030 Alpha occ. eigenvalues -- -10.12759 -10.06707 -10.06223 -10.05358 -10.05281 Alpha occ. eigenvalues -- -10.05252 -10.05188 -10.04980 -10.04916 -10.04511 Alpha occ. eigenvalues -- -10.04442 -10.03823 -10.03634 -10.03137 -10.03010 Alpha occ. eigenvalues -- -10.02935 -10.01918 -0.98670 -0.89474 -0.77883 Alpha occ. eigenvalues -- -0.72748 -0.72556 -0.70280 -0.63594 -0.62051 Alpha occ. eigenvalues -- -0.61895 -0.61739 -0.61512 -0.61094 -0.54057 Alpha occ. eigenvalues -- -0.53083 -0.48980 -0.47884 -0.47674 -0.46945 Alpha occ. eigenvalues -- -0.45957 -0.42100 -0.41618 -0.39794 -0.39278 Alpha occ. eigenvalues -- -0.37635 -0.37170 -0.33486 -0.33179 -0.32837 Alpha occ. eigenvalues -- -0.32557 -0.32258 -0.32135 -0.31884 -0.30156 Alpha occ. eigenvalues -- -0.29546 -0.29352 -0.29289 -0.29159 -0.27775 Alpha occ. eigenvalues -- -0.26547 -0.25115 -0.24811 -0.24122 -0.24011 Alpha occ. eigenvalues -- -0.22756 -0.22527 -0.21860 -0.21107 -0.20869 Alpha occ. eigenvalues -- -0.18916 -0.17475 -0.17131 -0.15553 -0.13344 Alpha occ. eigenvalues -- -0.12902 -0.12516 -0.11181 -0.03930 -0.03714 Alpha virt. eigenvalues -- 0.08172 0.09286 0.09604 0.09914 0.10262 Alpha virt. eigenvalues -- 0.10624 0.10768 0.11430 0.11651 0.11835 Alpha virt. eigenvalues -- 0.12002 0.12336 0.12544 0.13216 0.13388 Alpha virt. eigenvalues -- 0.14082 0.14130 0.14781 0.15105 0.15737 Alpha virt. eigenvalues -- 0.16061 0.16356 0.16515 0.17292 0.17479 Alpha virt. eigenvalues -- 0.17637 0.17943 0.18699 0.19124 0.19770 Alpha virt. eigenvalues -- 0.19963 0.20304 0.20507 0.21383 0.21641 Alpha virt. eigenvalues -- 0.21908 0.22421 0.23021 0.23386 0.23466 Alpha virt. eigenvalues -- 0.23741 0.24126 0.24225 0.24530 0.24643 Alpha virt. eigenvalues -- 0.24995 0.25605 0.25953 0.26052 0.26185 Alpha virt. eigenvalues -- 0.26666 0.26848 0.27081 0.27151 0.27489 Alpha virt. eigenvalues -- 0.27781 0.28223 0.28682 0.28824 0.29060 Alpha virt. eigenvalues -- 0.29514 0.29825 0.29986 0.30171 0.30273 Alpha virt. eigenvalues -- 0.30531 0.30990 0.31083 0.31384 0.31618 Alpha virt. eigenvalues -- 0.31999 0.32120 0.32223 0.32720 0.33036 Alpha virt. eigenvalues -- 0.33267 0.33458 0.33880 0.34111 0.34320 Alpha virt. eigenvalues -- 0.34666 0.35023 0.35166 0.36064 0.36205 Alpha virt. eigenvalues -- 0.36513 0.36660 0.37070 0.37283 0.37637 Alpha virt. eigenvalues -- 0.38027 0.38034 0.38411 0.38986 0.39397 Alpha virt. eigenvalues -- 0.39697 0.39838 0.40350 0.40548 0.40933 Alpha virt. eigenvalues -- 0.41355 0.41559 0.41881 0.42625 0.42787 Alpha virt. eigenvalues -- 0.43361 0.43770 0.43892 0.44332 0.44434 Alpha virt. eigenvalues -- 0.44509 0.44870 0.45687 0.46364 0.46662 Alpha virt. eigenvalues -- 0.47226 0.47613 0.48089 0.48370 0.48942 Alpha virt. eigenvalues -- 0.50038 0.50083 0.50936 0.51316 0.51858 Alpha virt. eigenvalues -- 0.53767 0.54403 0.55138 0.55306 0.56131 Alpha virt. eigenvalues -- 0.56748 0.57663 0.57902 0.58629 0.58992 Alpha virt. eigenvalues -- 0.60150 0.60349 0.61206 0.61591 0.62078 Alpha virt. eigenvalues -- 0.62136 0.62740 0.62856 0.63106 0.63361 Alpha virt. eigenvalues -- 0.63785 0.63963 0.64663 0.65389 0.65711 Alpha virt. eigenvalues -- 0.65762 0.67332 0.67836 0.68039 0.68463 Alpha virt. eigenvalues -- 0.68641 0.69537 0.69774 0.70472 0.70787 Alpha virt. eigenvalues -- 0.71064 0.71669 0.71920 0.72447 0.72910 Alpha virt. eigenvalues -- 0.73336 0.73636 0.74577 0.75168 0.75499 Alpha virt. eigenvalues -- 0.75938 0.76154 0.76426 0.76856 0.77142 Alpha virt. eigenvalues -- 0.77457 0.77714 0.77897 0.78424 0.78563 Alpha virt. eigenvalues -- 0.79023 0.79867 0.80815 0.81000 0.81399 Alpha virt. eigenvalues -- 0.82034 0.82533 0.82647 0.82932 0.83261 Alpha virt. eigenvalues -- 0.83764 0.84124 0.84468 0.85408 0.85799 Alpha virt. eigenvalues -- 0.86177 0.87326 0.87726 0.88278 0.88585 Alpha virt. eigenvalues -- 0.88822 0.89031 0.89789 0.90328 0.90688 Alpha virt. eigenvalues -- 0.91250 0.91320 0.91716 0.92685 0.92932 Alpha virt. eigenvalues -- 0.93055 0.93167 0.93528 0.94181 0.94383 Alpha virt. eigenvalues -- 0.94863 0.95699 0.96234 0.96381 0.97468 Alpha virt. eigenvalues -- 0.97612 0.98109 0.98973 0.99247 1.00394 Alpha virt. eigenvalues -- 1.00828 1.01220 1.01955 1.03001 1.03655 Alpha virt. eigenvalues -- 1.04477 1.04727 1.06315 1.07759 1.08046 Alpha virt. eigenvalues -- 1.08556 1.09088 1.10411 1.11212 1.12508 Alpha virt. eigenvalues -- 1.13063 1.13490 1.14038 1.15530 1.16053 Alpha virt. eigenvalues -- 1.16489 1.16983 1.18098 1.19486 1.20649 Alpha virt. eigenvalues -- 1.21247 1.22144 1.22550 1.23886 1.23926 Alpha virt. eigenvalues -- 1.24854 1.26668 1.27158 1.27887 1.28490 Alpha virt. eigenvalues -- 1.29435 1.30130 1.30960 1.31683 1.31858 Alpha virt. eigenvalues -- 1.32246 1.33074 1.34217 1.34840 1.35438 Alpha virt. eigenvalues -- 1.36004 1.36857 1.37020 1.37695 1.38536 Alpha virt. eigenvalues -- 1.38694 1.38836 1.39677 1.41040 1.41361 Alpha virt. eigenvalues -- 1.41576 1.42789 1.43356 1.44014 1.44882 Alpha virt. eigenvalues -- 1.45217 1.45477 1.46263 1.46854 1.47114 Alpha virt. eigenvalues -- 1.47507 1.48093 1.48725 1.49411 1.50050 Alpha virt. eigenvalues -- 1.50554 1.51146 1.51453 1.51596 1.52410 Alpha virt. eigenvalues -- 1.52931 1.54249 1.55640 1.57251 1.57701 Alpha virt. eigenvalues -- 1.59499 1.60209 1.60355 1.61055 1.61802 Alpha virt. eigenvalues -- 1.62306 1.62874 1.63446 1.64548 1.65602 Alpha virt. eigenvalues -- 1.66863 1.67880 1.68097 1.69429 1.69981 Alpha virt. eigenvalues -- 1.70275 1.71515 1.71836 1.73333 1.74341 Alpha virt. eigenvalues -- 1.75137 1.75831 1.76609 1.77818 1.79462 Alpha virt. eigenvalues -- 1.79541 1.80179 1.81700 1.82485 1.83706 Alpha virt. eigenvalues -- 1.84434 1.85585 1.85903 1.87933 1.90476 Alpha virt. eigenvalues -- 1.91222 1.92137 1.92893 1.93598 1.94042 Alpha virt. eigenvalues -- 1.94552 1.95715 1.96197 1.98045 1.99164 Alpha virt. eigenvalues -- 2.00036 2.01552 2.01750 2.02856 2.03512 Alpha virt. eigenvalues -- 2.05580 2.06440 2.08223 2.10081 2.11415 Alpha virt. eigenvalues -- 2.13119 2.13276 2.14222 2.15225 2.19427 Alpha virt. eigenvalues -- 2.19806 2.22725 2.24634 2.27173 2.28380 Alpha virt. eigenvalues -- 2.29723 2.30968 2.32084 2.33317 2.33545 Alpha virt. eigenvalues -- 2.35110 2.35780 2.36054 2.37671 2.38091 Alpha virt. eigenvalues -- 2.38982 2.39427 2.42341 2.42805 2.43840 Alpha virt. eigenvalues -- 2.45618 2.46521 2.47017 2.47522 2.48400 Alpha virt. eigenvalues -- 2.49027 2.49620 2.49852 2.51069 2.54277 Alpha virt. eigenvalues -- 2.55498 2.56254 2.58120 2.59571 2.61023 Alpha virt. eigenvalues -- 2.62617 2.63675 2.64654 2.65176 2.67074 Alpha virt. eigenvalues -- 2.72234 2.74597 2.75696 2.77305 2.77923 Alpha virt. eigenvalues -- 2.78294 2.78922 2.79576 2.80383 2.82058 Alpha virt. eigenvalues -- 2.82614 2.85285 2.86067 2.86680 2.87575 Alpha virt. eigenvalues -- 2.87795 2.88029 2.88852 2.89379 2.89669 Alpha virt. eigenvalues -- 2.89890 2.90813 2.95163 2.96573 2.97226 Alpha virt. eigenvalues -- 2.97412 2.97907 2.98555 2.99296 2.99832 Alpha virt. eigenvalues -- 3.00837 3.03104 3.03571 3.04133 3.06197 Alpha virt. eigenvalues -- 3.06488 3.06814 3.08729 3.10983 3.12052 Alpha virt. eigenvalues -- 3.12437 3.15224 3.15479 3.18658 3.20064 Alpha virt. eigenvalues -- 3.21840 3.22623 3.23631 3.25450 3.26340 Alpha virt. eigenvalues -- 3.26950 3.27595 3.29033 3.29594 3.31100 Alpha virt. eigenvalues -- 3.33123 3.33650 3.34905 3.36204 3.37618 Alpha virt. eigenvalues -- 3.38209 3.39063 3.39661 3.41206 3.42060 Alpha virt. eigenvalues -- 3.42507 3.43322 3.43501 3.45244 3.45886 Alpha virt. eigenvalues -- 3.46037 3.46433 3.47350 3.47730 3.49094 Alpha virt. eigenvalues -- 3.49626 3.50218 3.51182 3.51282 3.52026 Alpha virt. eigenvalues -- 3.52770 3.53862 3.55026 3.55466 3.57153 Alpha virt. eigenvalues -- 3.57528 3.59138 3.60297 3.60866 3.61540 Alpha virt. eigenvalues -- 3.62917 3.63305 3.64064 3.64639 3.66068 Alpha virt. eigenvalues -- 3.66495 3.67266 3.68051 3.68675 3.69005 Alpha virt. eigenvalues -- 3.70412 3.70514 3.71036 3.71426 3.72359 Alpha virt. eigenvalues -- 3.73203 3.74306 3.74563 3.76065 3.76335 Alpha virt. eigenvalues -- 3.76780 3.77372 3.78399 3.79372 3.79860 Alpha virt. eigenvalues -- 3.80681 3.82412 3.83029 3.83941 3.84773 Alpha virt. eigenvalues -- 3.85650 3.86300 3.87578 3.88461 3.88661 Alpha virt. eigenvalues -- 3.89032 3.89484 3.91281 3.92421 3.92940 Alpha virt. eigenvalues -- 3.94080 3.94463 3.95277 3.97333 3.97979 Alpha virt. eigenvalues -- 3.98395 4.00054 4.01933 4.02604 4.03354 Alpha virt. eigenvalues -- 4.04372 4.04600 4.06610 4.07420 4.08409 Alpha virt. eigenvalues -- 4.09310 4.09380 4.09883 4.11113 4.12385 Alpha virt. eigenvalues -- 4.13867 4.14391 4.15638 4.17803 4.18415 Alpha virt. eigenvalues -- 4.22085 4.23133 4.25308 4.25429 4.26943 Alpha virt. eigenvalues -- 4.28139 4.29062 4.32864 4.34544 4.35966 Alpha virt. eigenvalues -- 4.38654 4.41501 4.42483 4.45769 4.46319 Alpha virt. eigenvalues -- 4.51878 4.59375 4.59620 4.63615 4.66255 Alpha virt. eigenvalues -- 4.66729 4.68414 4.69762 4.76396 4.77260 Alpha virt. eigenvalues -- 4.80485 4.97218 4.97753 4.98802 5.02819 Alpha virt. eigenvalues -- 5.30434 5.36204 5.42526 5.42823 5.52553 Alpha virt. eigenvalues -- 5.54747 5.59291 5.63080 5.67085 5.92448 Alpha virt. eigenvalues -- 6.16908 7.08781 7.14081 7.17292 7.20426 Alpha virt. eigenvalues -- 7.21854 7.24936 7.27433 7.30360 7.31344 Alpha virt. eigenvalues -- 7.41283 7.46917 7.49015 7.59936 7.62237 Alpha virt. eigenvalues -- 7.67345 23.82761 23.85763 23.94729 24.02890 Alpha virt. eigenvalues -- 24.04293 24.10277 24.13295 24.14529 24.16226 Alpha virt. eigenvalues -- 24.17381 24.19669 24.20385 24.21808 24.25024 Alpha virt. eigenvalues -- 24.25782 24.26678 24.28218 24.34559 24.40390 Alpha virt. eigenvalues -- 50.14061 50.20884 50.36856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 17.805786 0.995389 -0.368100 -5.567726 0.138850 0.697671 2 C 0.995389 12.014348 1.048401 -1.428030 -0.196137 0.250396 3 O -0.368100 1.048401 8.673796 -0.112475 -0.126683 0.105038 4 C -5.567726 -1.428030 -0.112475 16.065980 -0.423087 -0.063361 5 C 0.138850 -0.196137 -0.126683 -0.423087 8.885192 -1.808222 6 C 0.697671 0.250396 0.105038 -0.063361 -1.808222 7.655016 7 C 0.133627 -0.129157 -0.002056 -1.015933 0.191663 0.082379 8 C -0.555772 -0.645625 -0.016845 1.169792 -0.116665 0.383973 9 C 0.718905 0.029854 0.022163 -1.965463 -0.810221 -0.723430 10 H 0.040825 0.021071 0.000808 -0.045864 -0.004361 0.013400 11 H 0.002166 0.013547 0.000024 0.032987 -0.010790 0.020410 12 H -0.000436 0.000082 0.000021 0.000298 -0.002826 -0.049527 13 H 0.000172 0.005265 0.000448 0.017115 -0.082269 0.474040 14 H 0.052429 0.089988 0.001864 -0.138429 0.434097 -0.117949 15 C -4.047786 -3.164704 -0.358874 -2.774977 0.171435 -0.598602 16 C 0.790075 0.212597 -0.118319 0.177202 0.593279 0.002646 17 H 0.057536 0.106828 -0.004108 0.017418 -0.014617 0.004507 18 C -0.143841 0.182291 0.124315 0.270443 -0.084608 0.038907 19 C -0.047772 -0.171597 0.002562 0.102051 0.015196 -0.007109 20 C -0.464446 -0.166222 -0.000576 0.231595 -0.031823 -0.025133 21 C -1.415569 -0.943954 0.020895 0.661223 -0.517635 0.010354 22 H 0.005365 0.022933 0.001764 0.029289 0.006836 0.000174 23 H 0.001779 0.013226 0.000039 -0.000111 -0.000185 0.000027 24 H 0.000468 0.002222 0.000016 0.000094 -0.000187 0.000006 25 H 0.000857 0.003495 0.000399 0.000772 0.000858 0.000109 26 C -4.556917 -1.900406 -0.051267 0.616828 -0.085682 -0.060254 27 C 1.538229 -0.441402 -0.087002 -0.722352 -0.133861 0.001313 28 C -0.542866 0.131015 0.013779 0.110297 -0.022564 -0.001202 29 H 0.004905 0.000811 0.000002 -0.000022 0.000032 0.000003 30 H -0.005503 0.000247 -0.000194 -0.000274 0.000193 0.000009 31 H -0.007024 -0.002768 0.000003 0.000142 -0.000065 -0.000004 32 O -0.071244 -0.002417 -0.000522 -0.000851 -0.001920 -0.000038 33 C -0.006466 -0.039285 -0.001852 0.063365 0.021006 0.005404 34 C 0.306707 0.045193 -0.001623 -0.102191 -0.009923 -0.001467 35 O 0.081823 0.016625 -0.000119 -0.001915 0.006026 0.001129 36 H -0.021956 -0.005031 0.000021 0.000888 0.000776 -0.000023 37 H 0.011751 0.002281 0.000020 0.001171 0.000158 0.000021 38 H -0.033420 -0.026497 0.000056 0.000297 0.004458 0.000068 39 H 0.016115 0.001955 0.000008 -0.000441 -0.000178 -0.000039 40 H -0.126489 0.033184 -0.002410 0.008354 -0.011546 -0.002322 41 H -0.048066 -0.013011 0.009728 0.033694 0.009527 0.000192 42 H 0.248432 -0.034670 0.015322 -0.087383 -0.012494 -0.020964 43 H 0.317630 0.016053 -0.000292 0.074280 0.006677 -0.002442 7 8 9 10 11 12 1 C 0.133627 -0.555772 0.718905 0.040825 0.002166 -0.000436 2 C -0.129157 -0.645625 0.029854 0.021071 0.013547 0.000082 3 O -0.002056 -0.016845 0.022163 0.000808 0.000024 0.000021 4 C -1.015933 1.169792 -1.965463 -0.045864 0.032987 0.000298 5 C 0.191663 -0.116665 -0.810221 -0.004361 -0.010790 -0.002826 6 C 0.082379 0.383973 -0.723430 0.013400 0.020410 -0.049527 7 C 5.790458 0.020688 0.802049 0.020475 -0.089194 0.415491 8 C 0.020688 9.803563 -3.301034 -0.099112 0.375889 -0.064266 9 C 0.802049 -3.301034 11.972313 0.348934 -0.024174 0.025695 10 H 0.020475 -0.099112 0.348934 0.642927 -0.005463 -0.000539 11 H -0.089194 0.375889 -0.024174 -0.005463 0.641676 -0.006276 12 H 0.415491 -0.064266 0.025695 -0.000539 -0.006276 0.641971 13 H -0.097437 0.032355 -0.029717 0.000176 -0.000552 -0.006608 14 H 0.034828 -0.028518 0.036915 -0.000258 0.000127 -0.000403 15 C 0.023311 -0.532060 -0.038010 0.006894 0.003127 -0.000249 16 C -0.018108 -0.188266 -0.830996 -0.001372 0.000001 -0.000039 17 H 0.000247 -0.001543 0.013700 -0.000026 0.000000 -0.000000 18 C -0.003457 0.031871 0.064488 0.003491 0.000064 -0.000066 19 C -0.005854 -0.007842 -0.044813 -0.005884 -0.000136 0.000021 20 C 0.023313 -0.040784 0.195721 0.008684 -0.000739 -0.000070 21 C -0.035913 0.150315 0.280044 -0.007271 -0.001092 0.000232 22 H -0.002081 0.028275 -0.029656 -0.003672 -0.000021 0.000000 23 H -0.000006 -0.000191 0.003331 -0.000130 -0.000000 0.000000 24 H 0.000005 -0.000019 0.000153 0.000005 0.000000 -0.000000 25 H -0.000048 0.000100 -0.001131 -0.000002 -0.000000 0.000000 26 C -0.012305 -0.002246 -0.302228 -0.000829 -0.000196 -0.000114 27 C 0.003182 -0.106069 0.141961 0.002838 0.000012 -0.000008 28 C -0.000197 -0.000692 0.017458 -0.000100 -0.000008 -0.000000 29 H 0.000000 -0.000003 -0.000023 0.000000 0.000000 -0.000000 30 H 0.000001 0.000011 0.000128 -0.000000 0.000000 -0.000000 31 H 0.000001 0.000011 0.000062 -0.000000 0.000000 0.000000 32 O -0.000136 -0.000641 -0.011865 0.000195 -0.000001 0.000000 33 C -0.000702 0.028637 -0.016087 -0.000013 -0.000009 -0.000001 34 C 0.000681 -0.025759 -0.002807 0.000747 0.000023 0.000001 35 O -0.000140 -0.000894 -0.008679 0.000079 0.000000 0.000000 36 H 0.000021 0.000398 -0.000629 -0.000002 -0.000000 0.000000 37 H -0.000001 -0.000047 -0.000113 -0.000000 -0.000000 0.000000 38 H 0.000519 -0.000195 0.001148 -0.000115 0.000001 -0.000000 39 H 0.000003 -0.000347 -0.000569 0.000006 0.000000 0.000000 40 H 0.000036 -0.001259 0.003571 -0.000016 -0.000000 0.000000 41 H -0.000217 0.002080 -0.017476 0.000030 -0.000000 -0.000000 42 H 0.004130 0.003986 0.101367 -0.002405 -0.000062 -0.000001 43 H -0.000812 0.013698 -0.023298 0.000525 -0.000008 -0.000002 13 14 15 16 17 18 1 C 0.000172 0.052429 -4.047786 0.790075 0.057536 -0.143841 2 C 0.005265 0.089988 -3.164704 0.212597 0.106828 0.182291 3 O 0.000448 0.001864 -0.358874 -0.118319 -0.004108 0.124315 4 C 0.017115 -0.138429 -2.774977 0.177202 0.017418 0.270443 5 C -0.082269 0.434097 0.171435 0.593279 -0.014617 -0.084608 6 C 0.474040 -0.117949 -0.598602 0.002646 0.004507 0.038907 7 C -0.097437 0.034828 0.023311 -0.018108 0.000247 -0.003457 8 C 0.032355 -0.028518 -0.532060 -0.188266 -0.001543 0.031871 9 C -0.029717 0.036915 -0.038010 -0.830996 0.013700 0.064488 10 H 0.000176 -0.000258 0.006894 -0.001372 -0.000026 0.003491 11 H -0.000552 0.000127 0.003127 0.000001 0.000000 0.000064 12 H -0.006608 -0.000403 -0.000249 -0.000039 -0.000000 -0.000066 13 H 0.638429 -0.005014 0.000714 0.000522 -0.000003 0.000230 14 H -0.005014 0.523332 -0.003588 0.010421 0.000158 -0.004152 15 C 0.000714 -0.003588 17.147201 -2.228615 -0.148920 -0.064387 16 C 0.000522 0.010421 -2.228615 10.649880 0.436862 -2.281576 17 H -0.000003 0.000158 -0.148920 0.436862 0.531539 -0.151400 18 C 0.000230 -0.004152 -0.064387 -2.281576 -0.151400 7.815399 19 C -0.000030 0.000283 -0.866221 0.731005 0.026851 -0.065830 20 C 0.000023 -0.001838 0.474269 -0.931263 -0.011925 0.558084 21 C -0.000316 -0.007710 0.761956 -0.391298 0.030050 -0.540007 22 H -0.000001 -0.000018 -0.099998 0.044008 -0.000530 -0.008405 23 H -0.000000 -0.000000 0.030213 -0.018795 0.000127 0.025326 24 H 0.000000 -0.000000 0.000831 0.002938 -0.000398 -0.054694 25 H -0.000000 -0.000002 0.012941 -0.081682 -0.005576 0.462105 26 C -0.000064 -0.008099 1.354670 -0.545917 -0.012663 0.179710 27 C -0.000003 0.001508 0.021487 0.056014 0.001176 -0.007495 28 C -0.000002 -0.000245 -0.064234 -0.058778 0.000077 0.009084 29 H 0.000000 0.000000 -0.000664 0.000155 -0.000000 0.000006 30 H 0.000000 -0.000000 0.000847 -0.000835 0.000001 0.000123 31 H -0.000000 0.000000 -0.000635 0.000021 -0.000000 -0.000194 32 O -0.000000 0.000002 0.028806 0.000895 -0.000007 0.001428 33 C 0.000003 -0.000030 -0.105176 0.005037 0.000044 -0.000402 34 C 0.000002 0.000190 0.103535 0.005416 -0.000053 0.000603 35 O -0.000000 0.000016 0.008352 0.005275 -0.000005 0.000116 36 H -0.000000 0.000000 0.000125 -0.000017 -0.000000 -0.000002 37 H -0.000000 -0.000000 -0.000380 -0.000003 0.000000 -0.000004 38 H 0.000000 -0.000001 -0.003845 -0.000066 0.000000 -0.000173 39 H -0.000000 0.000000 0.002441 0.000002 -0.000000 0.000013 40 H -0.000000 -0.000024 0.096671 -0.021311 -0.000201 0.002327 41 H -0.000000 0.000011 -0.013328 0.061977 -0.000303 -0.013007 42 H -0.000000 -0.000187 0.128451 -0.009218 -0.000170 -0.006336 43 H 0.000006 -0.000087 0.027420 0.007015 -0.000138 0.002212 19 20 21 22 23 24 1 C -0.047772 -0.464446 -1.415569 0.005365 0.001779 0.000468 2 C -0.171597 -0.166222 -0.943954 0.022933 0.013226 0.002222 3 O 0.002562 -0.000576 0.020895 0.001764 0.000039 0.000016 4 C 0.102051 0.231595 0.661223 0.029289 -0.000111 0.000094 5 C 0.015196 -0.031823 -0.517635 0.006836 -0.000185 -0.000187 6 C -0.007109 -0.025133 0.010354 0.000174 0.000027 0.000006 7 C -0.005854 0.023313 -0.035913 -0.002081 -0.000006 0.000005 8 C -0.007842 -0.040784 0.150315 0.028275 -0.000191 -0.000019 9 C -0.044813 0.195721 0.280044 -0.029656 0.003331 0.000153 10 H -0.005884 0.008684 -0.007271 -0.003672 -0.000130 0.000005 11 H -0.000136 -0.000739 -0.001092 -0.000021 -0.000000 0.000000 12 H 0.000021 -0.000070 0.000232 0.000000 0.000000 -0.000000 13 H -0.000030 0.000023 -0.000316 -0.000001 -0.000000 0.000000 14 H 0.000283 -0.001838 -0.007710 -0.000018 -0.000000 -0.000000 15 C -0.866221 0.474269 0.761956 -0.099998 0.030213 0.000831 16 C 0.731005 -0.931263 -0.391298 0.044008 -0.018795 0.002938 17 H 0.026851 -0.011925 0.030050 -0.000530 0.000127 -0.000398 18 C -0.065830 0.558084 -0.540007 -0.008405 0.025326 -0.054694 19 C 5.784667 -0.053486 0.473060 0.039817 -0.086203 0.412525 20 C -0.053486 7.112971 -0.976168 -0.116318 0.415694 -0.067040 21 C 0.473060 -0.976168 8.039548 0.398029 -0.060050 0.027257 22 H 0.039817 -0.116318 0.398029 0.634413 -0.005687 -0.000587 23 H -0.086203 0.415694 -0.060050 -0.005687 0.640154 -0.006378 24 H 0.412525 -0.067040 0.027257 -0.000587 -0.006378 0.641721 25 H -0.085051 0.024555 -0.017533 0.000175 -0.000543 -0.006623 26 C -0.038637 0.142464 0.476009 -0.016309 -0.001900 -0.000336 27 C 0.003140 0.016809 -0.205364 0.000877 0.000140 -0.000058 28 C -0.001243 0.054838 0.048951 0.000547 -0.000016 0.000003 29 H 0.000009 0.000012 -0.000119 -0.000000 -0.000000 0.000000 30 H -0.000119 0.000222 -0.000451 0.000002 -0.000000 0.000000 31 H 0.000064 -0.000369 0.001813 -0.000016 0.000000 -0.000000 32 O -0.000296 -0.001886 0.002774 -0.000159 0.000006 -0.000000 33 C -0.000309 -0.009102 -0.004931 0.002828 -0.000011 -0.000002 34 C 0.000247 -0.002341 -0.009521 -0.001346 -0.000004 -0.000000 35 O 0.000046 -0.000898 -0.004807 -0.000023 -0.000000 -0.000000 36 H -0.000000 -0.000032 0.000005 -0.000000 0.000000 0.000000 37 H 0.000000 0.000088 0.000204 0.000001 -0.000000 0.000000 38 H 0.000011 0.001185 0.001883 -0.000135 -0.000000 0.000000 39 H -0.000002 -0.000017 -0.000263 -0.000019 -0.000000 0.000000 40 H -0.000559 0.001037 0.012024 -0.000082 -0.000001 -0.000000 41 H 0.005257 -0.015182 -0.014407 0.000632 -0.000056 -0.000001 42 H 0.002969 0.022573 0.053762 -0.004286 -0.000016 -0.000001 43 H -0.000197 -0.000016 -0.000118 -0.000253 -0.000004 -0.000000 25 26 27 28 29 30 1 C 0.000857 -4.556917 1.538229 -0.542866 0.004905 -0.005503 2 C 0.003495 -1.900406 -0.441402 0.131015 0.000811 0.000247 3 O 0.000399 -0.051267 -0.087002 0.013779 0.000002 -0.000194 4 C 0.000772 0.616828 -0.722352 0.110297 -0.000022 -0.000274 5 C 0.000858 -0.085682 -0.133861 -0.022564 0.000032 0.000193 6 C 0.000109 -0.060254 0.001313 -0.001202 0.000003 0.000009 7 C -0.000048 -0.012305 0.003182 -0.000197 0.000000 0.000001 8 C 0.000100 -0.002246 -0.106069 -0.000692 -0.000003 0.000011 9 C -0.001131 -0.302228 0.141961 0.017458 -0.000023 0.000128 10 H -0.000002 -0.000829 0.002838 -0.000100 0.000000 -0.000000 11 H -0.000000 -0.000196 0.000012 -0.000008 0.000000 0.000000 12 H 0.000000 -0.000114 -0.000008 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000064 -0.000003 -0.000002 0.000000 0.000000 14 H -0.000002 -0.008099 0.001508 -0.000245 0.000000 -0.000000 15 C 0.012941 1.354670 0.021487 -0.064234 -0.000664 0.000847 16 C -0.081682 -0.545917 0.056014 -0.058778 0.000155 -0.000835 17 H -0.005576 -0.012663 0.001176 0.000077 -0.000000 0.000001 18 C 0.462105 0.179710 -0.007495 0.009084 0.000006 0.000123 19 C -0.085051 -0.038637 0.003140 -0.001243 0.000009 -0.000119 20 C 0.024555 0.142464 0.016809 0.054838 0.000012 0.000222 21 C -0.017533 0.476009 -0.205364 0.048951 -0.000119 -0.000451 22 H 0.000175 -0.016309 0.000877 0.000547 -0.000000 0.000002 23 H -0.000543 -0.001900 0.000140 -0.000016 -0.000000 -0.000000 24 H -0.006623 -0.000336 -0.000058 0.000003 0.000000 0.000000 25 H 0.638857 -0.000144 0.000049 -0.000016 0.000000 -0.000000 26 C -0.000144 15.309116 -4.360481 -0.333223 0.064297 0.017280 27 C 0.000049 -4.360481 11.941277 -1.398786 -0.125436 -0.095662 28 C -0.000016 -0.333223 -1.398786 7.711903 0.430857 0.451744 29 H 0.000000 0.064297 -0.125436 0.430857 0.589749 -0.028937 30 H -0.000000 0.017280 -0.095662 0.451744 -0.028937 0.553790 31 H 0.000000 0.001032 0.017409 0.357145 -0.029258 -0.030004 32 O 0.000000 0.144174 0.255581 -0.165120 -0.006631 0.010867 33 C 0.000002 0.572225 -0.651956 -0.035567 -0.003869 0.002920 34 C -0.000000 -0.712177 0.032440 -0.156599 0.006613 -0.003502 35 O 0.000000 -0.295666 0.591232 -0.214042 -0.006719 -0.005879 36 H -0.000000 0.081970 -0.030637 -0.013209 -0.000125 -0.000023 37 H -0.000000 -0.021169 -0.042004 0.065128 0.001012 0.000348 38 H -0.000000 0.129397 -0.054900 -0.025938 -0.000069 0.000103 39 H -0.000000 -0.035913 0.003512 0.012895 0.000082 -0.000015 40 H -0.000000 0.425209 -0.064537 -0.021558 -0.000201 0.000739 41 H -0.000011 0.444158 -0.151175 0.024642 0.000133 0.000781 42 H -0.000001 -0.113824 0.001783 -0.002699 -0.000002 -0.000020 43 H -0.000001 -0.051356 -0.015783 0.007370 -0.000001 0.000028 31 32 33 34 35 36 1 C -0.007024 -0.071244 -0.006466 0.306707 0.081823 -0.021956 2 C -0.002768 -0.002417 -0.039285 0.045193 0.016625 -0.005031 3 O 0.000003 -0.000522 -0.001852 -0.001623 -0.000119 0.000021 4 C 0.000142 -0.000851 0.063365 -0.102191 -0.001915 0.000888 5 C -0.000065 -0.001920 0.021006 -0.009923 0.006026 0.000776 6 C -0.000004 -0.000038 0.005404 -0.001467 0.001129 -0.000023 7 C 0.000001 -0.000136 -0.000702 0.000681 -0.000140 0.000021 8 C 0.000011 -0.000641 0.028637 -0.025759 -0.000894 0.000398 9 C 0.000062 -0.011865 -0.016087 -0.002807 -0.008679 -0.000629 10 H -0.000000 0.000195 -0.000013 0.000747 0.000079 -0.000002 11 H 0.000000 -0.000001 -0.000009 0.000023 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000001 0.000001 0.000000 0.000000 13 H -0.000000 -0.000000 0.000003 0.000002 -0.000000 -0.000000 14 H 0.000000 0.000002 -0.000030 0.000190 0.000016 0.000000 15 C -0.000635 0.028806 -0.105176 0.103535 0.008352 0.000125 16 C 0.000021 0.000895 0.005037 0.005416 0.005275 -0.000017 17 H -0.000000 -0.000007 0.000044 -0.000053 -0.000005 -0.000000 18 C -0.000194 0.001428 -0.000402 0.000603 0.000116 -0.000002 19 C 0.000064 -0.000296 -0.000309 0.000247 0.000046 -0.000000 20 C -0.000369 -0.001886 -0.009102 -0.002341 -0.000898 -0.000032 21 C 0.001813 0.002774 -0.004931 -0.009521 -0.004807 0.000005 22 H -0.000016 -0.000159 0.002828 -0.001346 -0.000023 -0.000000 23 H 0.000000 0.000006 -0.000011 -0.000004 -0.000000 0.000000 24 H -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000002 -0.000000 0.000000 -0.000000 26 C 0.001032 0.144174 0.572225 -0.712177 -0.295666 0.081970 27 C 0.017409 0.255581 -0.651956 0.032440 0.591232 -0.030637 28 C 0.357145 -0.165120 -0.035567 -0.156599 -0.214042 -0.013209 29 H -0.029258 -0.006631 -0.003869 0.006613 -0.006719 -0.000125 30 H -0.030004 0.010867 0.002920 -0.003502 -0.005879 -0.000023 31 H 0.555926 -0.002466 0.000326 -0.000035 0.010856 0.000076 32 O -0.002466 8.085849 0.276314 -0.112171 -0.024799 0.009655 33 C 0.000326 0.276314 5.531948 -0.315317 -0.103682 -0.023707 34 C -0.000035 -0.112171 -0.315317 5.851289 0.283835 0.387576 35 O 0.010856 -0.024799 -0.103682 0.283835 8.056153 -0.039922 36 H 0.000076 0.009655 -0.023707 0.387576 -0.039922 0.617066 37 H -0.000434 -0.004909 -0.050202 0.422761 -0.086745 -0.059452 38 H 0.000062 -0.045321 0.487677 -0.103657 -0.010555 -0.004306 39 H -0.000082 -0.045977 0.330759 0.036847 0.011438 0.004262 40 H 0.000217 0.009613 -0.012158 0.016122 -0.000052 -0.000150 41 H -0.000060 -0.011486 0.004858 -0.005673 0.008024 0.000008 42 H 0.000041 0.007452 -0.021493 0.014633 -0.001597 -0.000109 43 H 0.000015 -0.004283 -0.004397 -0.012409 -0.001506 0.000730 37 38 39 40 41 42 1 C 0.011751 -0.033420 0.016115 -0.126489 -0.048066 0.248432 2 C 0.002281 -0.026497 0.001955 0.033184 -0.013011 -0.034670 3 O 0.000020 0.000056 0.000008 -0.002410 0.009728 0.015322 4 C 0.001171 0.000297 -0.000441 0.008354 0.033694 -0.087383 5 C 0.000158 0.004458 -0.000178 -0.011546 0.009527 -0.012494 6 C 0.000021 0.000068 -0.000039 -0.002322 0.000192 -0.020964 7 C -0.000001 0.000519 0.000003 0.000036 -0.000217 0.004130 8 C -0.000047 -0.000195 -0.000347 -0.001259 0.002080 0.003986 9 C -0.000113 0.001148 -0.000569 0.003571 -0.017476 0.101367 10 H -0.000000 -0.000115 0.000006 -0.000016 0.000030 -0.002405 11 H -0.000000 0.000001 0.000000 -0.000000 -0.000000 -0.000062 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000001 0.000000 -0.000024 0.000011 -0.000187 15 C -0.000380 -0.003845 0.002441 0.096671 -0.013328 0.128451 16 C -0.000003 -0.000066 0.000002 -0.021311 0.061977 -0.009218 17 H 0.000000 0.000000 -0.000000 -0.000201 -0.000303 -0.000170 18 C -0.000004 -0.000173 0.000013 0.002327 -0.013007 -0.006336 19 C 0.000000 0.000011 -0.000002 -0.000559 0.005257 0.002969 20 C 0.000088 0.001185 -0.000017 0.001037 -0.015182 0.022573 21 C 0.000204 0.001883 -0.000263 0.012024 -0.014407 0.053762 22 H 0.000001 -0.000135 -0.000019 -0.000082 0.000632 -0.004286 23 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000056 -0.000016 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000001 25 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000011 -0.000001 26 C -0.021169 0.129397 -0.035913 0.425209 0.444158 -0.113824 27 C -0.042004 -0.054900 0.003512 -0.064537 -0.151175 0.001783 28 C 0.065128 -0.025938 0.012895 -0.021558 0.024642 -0.002699 29 H 0.001012 -0.000069 0.000082 -0.000201 0.000133 -0.000002 30 H 0.000348 0.000103 -0.000015 0.000739 0.000781 -0.000020 31 H -0.000434 0.000062 -0.000082 0.000217 -0.000060 0.000041 32 O -0.004909 -0.045321 -0.045977 0.009613 -0.011486 0.007452 33 C -0.050202 0.487677 0.330759 -0.012158 0.004858 -0.021493 34 C 0.422761 -0.103657 0.036847 0.016122 -0.005673 0.014633 35 O -0.086745 -0.010555 0.011438 -0.000052 0.008024 -0.001597 36 H -0.059452 -0.004306 0.004262 -0.000150 0.000008 -0.000109 37 H 0.683992 0.007354 -0.010026 0.000038 0.000135 0.000046 38 H 0.007354 0.617093 -0.056884 -0.000136 -0.000222 0.001313 39 H -0.010026 -0.056884 0.647277 0.000093 0.000012 0.000405 40 H 0.000038 -0.000136 0.000093 0.524944 -0.040408 0.010097 41 H 0.000135 -0.000222 0.000012 -0.040408 0.620182 -0.007603 42 H 0.000046 0.001313 0.000405 0.010097 -0.007603 0.696430 43 H 0.000073 -0.001172 0.000109 -0.005817 0.009611 -0.048160 43 1 C 0.317630 2 C 0.016053 3 O -0.000292 4 C 0.074280 5 C 0.006677 6 C -0.002442 7 C -0.000812 8 C 0.013698 9 C -0.023298 10 H 0.000525 11 H -0.000008 12 H -0.000002 13 H 0.000006 14 H -0.000087 15 C 0.027420 16 C 0.007015 17 H -0.000138 18 C 0.002212 19 C -0.000197 20 C -0.000016 21 C -0.000118 22 H -0.000253 23 H -0.000004 24 H -0.000000 25 H -0.000001 26 C -0.051356 27 C -0.015783 28 C 0.007370 29 H -0.000001 30 H 0.000028 31 H 0.000015 32 O -0.004283 33 C -0.004397 34 C -0.012409 35 O -0.001506 36 H 0.000730 37 H 0.000073 38 H -0.001172 39 H 0.000109 40 H -0.005817 41 H 0.009611 42 H -0.048160 43 H 0.581237 Mulliken charges: 1 1 C 0.063909 2 C 0.051616 3 O -0.788175 4 C 0.765308 5 C 0.022287 6 C -0.265107 7 C -0.133355 8 C -0.308949 9 C -0.597540 10 H 0.065324 11 H 0.048667 12 H 0.047618 13 H 0.052518 14 H 0.130382 15 C 0.709554 16 C -0.066774 17 H 0.125463 18 C -0.342600 19 C -0.110595 20 C -0.366464 21 C -0.295892 22 H 0.073638 23 H 0.050227 24 H 0.048083 25 H 0.053089 26 C -0.438216 27 C 0.063001 28 C -0.388830 29 H 0.103401 30 H 0.131033 31 H 0.128191 32 O -0.318465 33 C 0.073373 34 C 0.063117 35 O -0.272380 36 H 0.095758 37 H 0.078910 38 H 0.114982 39 H 0.082535 40 H 0.166963 41 H 0.116022 42 H 0.060511 43 H 0.107862 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232282 2 C 0.051616 3 O -0.788175 4 C 0.765308 5 C 0.152669 6 C -0.212589 7 C -0.085737 8 C -0.260282 9 C -0.532216 15 C 0.709554 16 C 0.058690 18 C -0.289510 19 C -0.062512 20 C -0.316236 21 C -0.222254 26 C -0.155232 27 C 0.063001 28 C -0.026204 32 O -0.318465 33 C 0.270890 34 C 0.237785 35 O -0.272380 Electronic spatial extent (au): = 7424.5045 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3797 Y= 0.7426 Z= 4.9456 Tot= 6.6477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.5128 YY= -151.3528 ZZ= -150.5670 XY= -4.4141 XZ= -1.4282 YZ= 3.8660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7020 YY= 2.4581 ZZ= 3.2439 XY= -4.4141 XZ= -1.4282 YZ= 3.8660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -88.1622 YYY= 11.6730 ZZZ= 30.4749 XYY= -45.2855 XXY= 12.5726 XXZ= -4.1025 XZZ= -14.7672 YZZ= 2.6637 YYZ= -5.5925 XYZ= -10.9137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6244.2598 YYYY= -3717.4840 ZZZZ= -1181.8465 XXXY= -102.1455 XXXZ= -95.7647 YYYX= -65.0438 YYYZ= -12.1391 ZZZX= -8.8572 ZZZY= 6.0132 XXYY= -1600.7297 XXZZ= -1209.6601 YYZZ= -772.9207 XXYZ= 56.4735 YYXZ= -32.9672 ZZXY= -3.0268 N-N= 1.787423134044D+03 E-N=-5.838816230372D+03 KE= 9.586041400301D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C19H21O3(1-)\ESSELMAN\0 1-Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C19H21O3(-1)\\-1,1\C,0. 4632168889,0.4768058044,0.1626525961\C,0.3869261445,0.4352142816,1.742 7040606\O,1.6029273015,0.5178454989,2.2843008773\C,-0.5299286416,1.648 6043541,2.1653609096\C,0.0411768522,2.5988486795,3.0117061765\C,-0.671 3572487,3.721574447,3.4245003633\C,-1.9804222308,3.9224106807,2.993274 8165\C,-2.5647237588,2.9832072509,2.1468145791\C,-1.8455693118,1.86067 25804,1.741476311\H,-2.330983367,1.1412132098,1.092115159\H,-3.5858643 825,3.1229359433,1.8039231851\H,-2.5393344625,4.7966613397,3.311970932 8\H,-0.2038695222,4.4460813199,4.0855432404\H,1.0644277993,2.402263205 7,3.3138321531\C,-0.3623395812,-0.8717804628,2.2048301616\C,0.11790671 6,-1.4910407452,3.3615395357\H,0.9818330243,-1.0268524258,3.8237078357 \C,-0.4665956336,-2.6492237332,3.8617121813\C,-1.5419983581,-3.2391220 644,3.1989713965\C,-2.0200906734,-2.6493361195,2.033568227\C,-1.438184 4172,-1.4781621461,1.548083182\H,-1.82918087,-1.0514455957,0.631757946 1\H,-2.846244358,-3.103534174,1.4943751666\H,-1.9935352722,-4.14984633 65,3.579372919\H,-0.0763898508,-3.1035998112,4.7680376855\C,1.42408561 23,-0.5814099796,-0.3658774446\C,1.7432310916,-0.5253113358,-1.8545510 474\C,2.6418312112,-1.6766566575,-2.2943898215\H,2.9054596442,-1.56781 8024,-3.3486070983\H,3.5540876759,-1.68470758,-1.6959463892\H,2.124292 2157,-2.6280533546,-2.1585667117\O,0.5532613479,-0.5763758128,-2.67798 57641\C,0.331463766,0.714993871,-3.2244455204\C,1.7390292627,1.2878699 229,-3.3071782537\O,2.3758908693,0.7297910149,-2.1718884269\H,1.776167 1906,2.3759575612,-3.2245341187\H,2.2409961954,0.9793794461,-4.2357681 027\H,-0.3047404789,1.316241284,-2.5658442342\H,-0.1527005595,0.600982 548,-4.1970398321\H,2.3544364463,-0.4813813776,0.1999477546\H,1.032259 7841,-1.5823141995,-0.1567206347\H,-0.5211186984,0.3745708547,-0.30674 66653\H,0.8465693268,1.4698143965,-0.084104408\\Version=ES64L-G16RevC. 01\State=1-A\HF=-962.6297531\RMSD=4.624e-09\RMSF=4.525e-06\Dipole=-0.9 768945,-0.1540862,-2.4212286\Quadrupole=0.285625,0.2390196,-0.5246447, -0.5318214,3.5396188,-4.5502037\PG=C01 [X(C19H21O3)]\\@ The archive entry for this job was punched. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 1 days 3 hours 1 minutes 45.9 seconds. Elapsed time: 0 days 1 hours 41 minutes 49.5 seconds. File lengths (MBytes): RWF= 331 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 10:34:14 2026. 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-1704971/385354/Gau-557868.chk" ------------ C19H21O3(-1) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.4632168889,0.4768058044,0.1626525961 C,0,0.3869261445,0.4352142816,1.7427040606 O,0,1.6029273015,0.5178454989,2.2843008773 C,0,-0.5299286416,1.6486043541,2.1653609096 C,0,0.0411768522,2.5988486795,3.0117061765 C,0,-0.6713572487,3.721574447,3.4245003633 C,0,-1.9804222308,3.9224106807,2.9932748165 C,0,-2.5647237588,2.9832072509,2.1468145791 C,0,-1.8455693118,1.8606725804,1.741476311 H,0,-2.330983367,1.1412132098,1.092115159 H,0,-3.5858643825,3.1229359433,1.8039231851 H,0,-2.5393344625,4.7966613397,3.3119709328 H,0,-0.2038695222,4.4460813199,4.0855432404 H,0,1.0644277993,2.4022632057,3.3138321531 C,0,-0.3623395812,-0.8717804628,2.2048301616 C,0,0.117906716,-1.4910407452,3.3615395357 H,0,0.9818330243,-1.0268524258,3.8237078357 C,0,-0.4665956336,-2.6492237332,3.8617121813 C,0,-1.5419983581,-3.2391220644,3.1989713965 C,0,-2.0200906734,-2.6493361195,2.033568227 C,0,-1.4381844172,-1.4781621461,1.548083182 H,0,-1.82918087,-1.0514455957,0.6317579461 H,0,-2.846244358,-3.103534174,1.4943751666 H,0,-1.9935352722,-4.1498463365,3.579372919 H,0,-0.0763898508,-3.1035998112,4.7680376855 C,0,1.4240856123,-0.5814099796,-0.3658774446 C,0,1.7432310916,-0.5253113358,-1.8545510474 C,0,2.6418312112,-1.6766566575,-2.2943898215 H,0,2.9054596442,-1.567818024,-3.3486070983 H,0,3.5540876759,-1.68470758,-1.6959463892 H,0,2.1242922157,-2.6280533546,-2.1585667117 O,0,0.5532613479,-0.5763758128,-2.6779857641 C,0,0.331463766,0.714993871,-3.2244455204 C,0,1.7390292627,1.2878699229,-3.3071782537 O,0,2.3758908693,0.7297910149,-2.1718884269 H,0,1.7761671906,2.3759575612,-3.2245341187 H,0,2.2409961954,0.9793794461,-4.2357681027 H,0,-0.3047404789,1.316241284,-2.5658442342 H,0,-0.1527005595,0.600982548,-4.1970398321 H,0,2.3544364463,-0.4813813776,0.1999477546 H,0,1.0322597841,-1.5823141995,-0.1567206347 H,0,-0.5211186984,0.3745708547,-0.3067466653 H,0,0.8465693268,1.4698143965,-0.084104408 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5824 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.524 calculate D2E/DX2 analytically ! ! R3 R(1,42) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,43) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3337 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5785 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5758 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3984 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3923 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3928 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3934 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0862 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3972 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.3987 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0842 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.3904 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3942 calculate D2E/DX2 analytically ! ! R24 R(18,25) 1.0863 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3909 calculate D2E/DX2 analytically ! ! R26 R(19,24) 1.0854 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.395 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.0861 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0838 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.5235 calculate D2E/DX2 analytically ! ! R31 R(26,40) 1.0935 calculate D2E/DX2 analytically ! ! R32 R(26,41) 1.095 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.5253 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.448 calculate D2E/DX2 analytically ! ! R35 R(27,35) 1.4409 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.0921 calculate D2E/DX2 analytically ! ! R37 R(28,30) 1.0911 calculate D2E/DX2 analytically ! ! R38 R(28,31) 1.0915 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.4197 calculate D2E/DX2 analytically ! ! R40 R(33,34) 1.5219 calculate D2E/DX2 analytically ! ! R41 R(33,38) 1.0954 calculate D2E/DX2 analytically ! ! R42 R(33,39) 1.0924 calculate D2E/DX2 analytically ! ! R43 R(34,35) 1.4163 calculate D2E/DX2 analytically ! ! R44 R(34,36) 1.0919 calculate D2E/DX2 analytically ! ! R45 R(34,37) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 111.0043 calculate D2E/DX2 analytically ! ! A2 A(2,1,42) 112.4655 calculate D2E/DX2 analytically ! ! A3 A(2,1,43) 105.4436 calculate D2E/DX2 analytically ! ! A4 A(26,1,42) 110.6823 calculate D2E/DX2 analytically ! ! A5 A(26,1,43) 109.3615 calculate D2E/DX2 analytically ! ! A6 A(42,1,43) 107.6584 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.093 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 105.9714 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.7272 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 111.9145 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 111.4574 calculate D2E/DX2 analytically ! ! A12 A(4,2,15) 106.4316 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 116.6381 calculate D2E/DX2 analytically ! ! A14 A(2,4,9) 125.5828 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.7643 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3132 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 115.5774 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 123.1088 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.362 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.8611 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 119.7769 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.0257 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.6087 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.3656 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.2319 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.9656 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.802 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.3026 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 120.1491 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 118.5458 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 116.5493 calculate D2E/DX2 analytically ! ! A32 A(2,15,21) 125.9861 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 117.4486 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 115.9159 calculate D2E/DX2 analytically ! ! A35 A(15,16,18) 121.5016 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 122.5664 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 120.3789 calculate D2E/DX2 analytically ! ! A38 A(16,18,25) 119.8367 calculate D2E/DX2 analytically ! ! A39 A(19,18,25) 119.7809 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 118.9486 calculate D2E/DX2 analytically ! ! A41 A(18,19,24) 120.6195 calculate D2E/DX2 analytically ! ! A42 A(20,19,24) 120.4289 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 120.2797 calculate D2E/DX2 analytically ! ! A44 A(19,20,23) 120.0074 calculate D2E/DX2 analytically ! ! A45 A(21,20,23) 119.712 calculate D2E/DX2 analytically ! ! A46 A(15,21,20) 121.427 calculate D2E/DX2 analytically ! ! A47 A(15,21,22) 120.2499 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 118.3145 calculate D2E/DX2 analytically ! ! A49 A(1,26,27) 116.4482 calculate D2E/DX2 analytically ! ! A50 A(1,26,40) 107.0655 calculate D2E/DX2 analytically ! ! A51 A(1,26,41) 110.0505 calculate D2E/DX2 analytically ! ! A52 A(27,26,40) 108.906 calculate D2E/DX2 analytically ! ! A53 A(27,26,41) 107.1724 calculate D2E/DX2 analytically ! ! A54 A(40,26,41) 106.8111 calculate D2E/DX2 analytically ! ! A55 A(26,27,28) 112.1715 calculate D2E/DX2 analytically ! ! A56 A(26,27,32) 112.4709 calculate D2E/DX2 analytically ! ! A57 A(26,27,35) 109.8307 calculate D2E/DX2 analytically ! ! A58 A(28,27,32) 107.0705 calculate D2E/DX2 analytically ! ! A59 A(28,27,35) 109.5918 calculate D2E/DX2 analytically ! ! A60 A(32,27,35) 105.4446 calculate D2E/DX2 analytically ! ! A61 A(27,28,29) 110.2026 calculate D2E/DX2 analytically ! ! A62 A(27,28,30) 109.8761 calculate D2E/DX2 analytically ! ! A63 A(27,28,31) 110.0421 calculate D2E/DX2 analytically ! ! A64 A(29,28,30) 109.1696 calculate D2E/DX2 analytically ! ! A65 A(29,28,31) 108.7495 calculate D2E/DX2 analytically ! ! A66 A(30,28,31) 108.769 calculate D2E/DX2 analytically ! ! A67 A(27,32,33) 108.3734 calculate D2E/DX2 analytically ! ! A68 A(32,33,34) 102.6403 calculate D2E/DX2 analytically ! ! A69 A(32,33,38) 111.0126 calculate D2E/DX2 analytically ! ! A70 A(32,33,39) 108.4823 calculate D2E/DX2 analytically ! ! A71 A(34,33,38) 111.2976 calculate D2E/DX2 analytically ! ! A72 A(34,33,39) 113.6276 calculate D2E/DX2 analytically ! ! A73 A(38,33,39) 109.582 calculate D2E/DX2 analytically ! ! A74 A(33,34,35) 102.9428 calculate D2E/DX2 analytically ! ! A75 A(33,34,36) 113.732 calculate D2E/DX2 analytically ! ! A76 A(33,34,37) 111.2511 calculate D2E/DX2 analytically ! ! A77 A(35,34,36) 108.4641 calculate D2E/DX2 analytically ! ! A78 A(35,34,37) 111.1653 calculate D2E/DX2 analytically ! ! A79 A(36,34,37) 109.1434 calculate D2E/DX2 analytically ! ! A80 A(27,35,34) 108.8037 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) 53.3438 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,4) 175.112 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,15) -70.356 calculate D2E/DX2 analytically ! ! D4 D(42,1,2,3) 177.9659 calculate D2E/DX2 analytically ! ! D5 D(42,1,2,4) -60.2659 calculate D2E/DX2 analytically ! ! D6 D(42,1,2,15) 54.2661 calculate D2E/DX2 analytically ! ! D7 D(43,1,2,3) -64.9829 calculate D2E/DX2 analytically ! ! D8 D(43,1,2,4) 56.7853 calculate D2E/DX2 analytically ! ! D9 D(43,1,2,15) 171.3173 calculate D2E/DX2 analytically ! ! D10 D(2,1,26,27) -171.6895 calculate D2E/DX2 analytically ! ! D11 D(2,1,26,40) -49.5982 calculate D2E/DX2 analytically ! ! D12 D(2,1,26,41) 66.1296 calculate D2E/DX2 analytically ! ! D13 D(42,1,26,27) 62.686 calculate D2E/DX2 analytically ! ! D14 D(42,1,26,40) -175.2227 calculate D2E/DX2 analytically ! ! D15 D(42,1,26,41) -59.4949 calculate D2E/DX2 analytically ! ! D16 D(43,1,26,27) -55.7602 calculate D2E/DX2 analytically ! ! D17 D(43,1,26,40) 66.3312 calculate D2E/DX2 analytically ! ! D18 D(43,1,26,41) -177.941 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) -121.1762 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) 57.3876 calculate D2E/DX2 analytically ! ! D21 D(3,2,4,5) 0.0639 calculate D2E/DX2 analytically ! ! D22 D(3,2,4,9) 178.6277 calculate D2E/DX2 analytically ! ! D23 D(15,2,4,5) 122.0512 calculate D2E/DX2 analytically ! ! D24 D(15,2,4,9) -59.385 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) 142.815 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,21) -35.6819 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,16) 19.3288 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,21) -159.1681 calculate D2E/DX2 analytically ! ! D29 D(4,2,15,16) -102.9479 calculate D2E/DX2 analytically ! ! D30 D(4,2,15,21) 78.5552 calculate D2E/DX2 analytically ! ! D31 D(2,4,5,6) 178.7527 calculate D2E/DX2 analytically ! ! D32 D(2,4,5,14) -0.9738 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) 0.0728 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,14) -179.6537 calculate D2E/DX2 analytically ! ! D35 D(2,4,9,8) -178.4489 calculate D2E/DX2 analytically ! ! D36 D(2,4,9,10) 2.128 calculate D2E/DX2 analytically ! ! D37 D(5,4,9,8) 0.1003 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,10) -179.3228 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,7) -0.1877 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,13) 179.8943 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,7) 179.5178 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,13) -0.4002 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) 0.1266 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,12) -179.9514 calculate D2E/DX2 analytically ! ! D45 D(13,6,7,8) -179.9553 calculate D2E/DX2 analytically ! ! D46 D(13,6,7,12) -0.0333 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) 0.044 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,11) 179.7945 calculate D2E/DX2 analytically ! ! D49 D(12,7,8,9) -179.8782 calculate D2E/DX2 analytically ! ! D50 D(12,7,8,11) -0.1278 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,4) -0.1598 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,10) 179.2723 calculate D2E/DX2 analytically ! ! D53 D(11,8,9,4) -179.9107 calculate D2E/DX2 analytically ! ! D54 D(11,8,9,10) -0.4786 calculate D2E/DX2 analytically ! ! D55 D(2,15,16,17) -1.462 calculate D2E/DX2 analytically ! ! D56 D(2,15,16,18) 179.9609 calculate D2E/DX2 analytically ! ! D57 D(21,15,16,17) 177.1675 calculate D2E/DX2 analytically ! ! D58 D(21,15,16,18) -1.4096 calculate D2E/DX2 analytically ! ! D59 D(2,15,21,20) 179.0834 calculate D2E/DX2 analytically ! ! D60 D(2,15,21,22) 0.1656 calculate D2E/DX2 analytically ! ! D61 D(16,15,21,20) 0.5987 calculate D2E/DX2 analytically ! ! D62 D(16,15,21,22) -178.3192 calculate D2E/DX2 analytically ! ! D63 D(15,16,18,19) 1.1917 calculate D2E/DX2 analytically ! ! D64 D(15,16,18,25) -179.4888 calculate D2E/DX2 analytically ! ! D65 D(17,16,18,19) -177.2897 calculate D2E/DX2 analytically ! ! D66 D(17,16,18,25) 2.0298 calculate D2E/DX2 analytically ! ! D67 D(16,18,19,20) -0.1138 calculate D2E/DX2 analytically ! ! D68 D(16,18,19,24) 179.2587 calculate D2E/DX2 analytically ! ! D69 D(25,18,19,20) -179.4336 calculate D2E/DX2 analytically ! ! D70 D(25,18,19,24) -0.0612 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,21) -0.6834 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,23) 178.9768 calculate D2E/DX2 analytically ! ! D73 D(24,19,20,21) 179.9429 calculate D2E/DX2 analytically ! ! D74 D(24,19,20,23) -0.3969 calculate D2E/DX2 analytically ! ! D75 D(19,20,21,15) 0.4374 calculate D2E/DX2 analytically ! ! D76 D(19,20,21,22) 179.3755 calculate D2E/DX2 analytically ! ! D77 D(23,20,21,15) -179.2238 calculate D2E/DX2 analytically ! ! D78 D(23,20,21,22) -0.2857 calculate D2E/DX2 analytically ! ! D79 D(1,26,27,28) -176.4325 calculate D2E/DX2 analytically ! ! D80 D(1,26,27,32) -55.663 calculate D2E/DX2 analytically ! ! D81 D(1,26,27,35) 61.4352 calculate D2E/DX2 analytically ! ! D82 D(40,26,27,28) 62.4472 calculate D2E/DX2 analytically ! ! D83 D(40,26,27,32) -176.7833 calculate D2E/DX2 analytically ! ! D84 D(40,26,27,35) -59.6851 calculate D2E/DX2 analytically ! ! D85 D(41,26,27,28) -52.7549 calculate D2E/DX2 analytically ! ! D86 D(41,26,27,32) 68.0146 calculate D2E/DX2 analytically ! ! D87 D(41,26,27,35) -174.8873 calculate D2E/DX2 analytically ! ! D88 D(26,27,28,29) -176.1483 calculate D2E/DX2 analytically ! ! D89 D(26,27,28,30) -55.811 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,31) 63.9296 calculate D2E/DX2 analytically ! ! D91 D(32,27,28,29) 60.0107 calculate D2E/DX2 analytically ! ! D92 D(32,27,28,30) -179.652 calculate D2E/DX2 analytically ! ! D93 D(32,27,28,31) -59.9114 calculate D2E/DX2 analytically ! ! D94 D(35,27,28,29) -53.88 calculate D2E/DX2 analytically ! ! D95 D(35,27,28,30) 66.4572 calculate D2E/DX2 analytically ! ! D96 D(35,27,28,31) -173.8022 calculate D2E/DX2 analytically ! ! D97 D(26,27,32,33) 107.0003 calculate D2E/DX2 analytically ! ! D98 D(28,27,32,33) -129.3427 calculate D2E/DX2 analytically ! ! D99 D(35,27,32,33) -12.679 calculate D2E/DX2 analytically ! ! D100 D(26,27,35,34) -131.8578 calculate D2E/DX2 analytically ! ! D101 D(28,27,35,34) 104.488 calculate D2E/DX2 analytically ! ! D102 D(32,27,35,34) -10.4474 calculate D2E/DX2 analytically ! ! D103 D(27,32,33,34) 28.8112 calculate D2E/DX2 analytically ! ! D104 D(27,32,33,38) -90.1943 calculate D2E/DX2 analytically ! ! D105 D(27,32,33,39) 149.3449 calculate D2E/DX2 analytically ! ! D106 D(32,33,34,35) -34.2311 calculate D2E/DX2 analytically ! ! D107 D(32,33,34,36) -151.3618 calculate D2E/DX2 analytically ! ! D108 D(32,33,34,37) 84.9044 calculate D2E/DX2 analytically ! ! D109 D(38,33,34,35) 84.5746 calculate D2E/DX2 analytically ! ! D110 D(38,33,34,36) -32.556 calculate D2E/DX2 analytically ! ! D111 D(38,33,34,37) -156.2898 calculate D2E/DX2 analytically ! ! D112 D(39,33,34,35) -151.1496 calculate D2E/DX2 analytically ! ! D113 D(39,33,34,36) 91.7198 calculate D2E/DX2 analytically ! ! D114 D(39,33,34,37) -32.0141 calculate D2E/DX2 analytically ! ! D115 D(33,34,35,27) 27.5302 calculate D2E/DX2 analytically ! ! D116 D(36,34,35,27) 148.3338 calculate D2E/DX2 analytically ! ! D117 D(37,34,35,27) -91.665 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 0.463217 0.476806 0.162653 2 6 0 0.386926 0.435214 1.742704 3 8 0 1.602927 0.517845 2.284301 4 6 0 -0.529929 1.648604 2.165361 5 6 0 0.041177 2.598849 3.011706 6 6 0 -0.671357 3.721574 3.424500 7 6 0 -1.980422 3.922411 2.993275 8 6 0 -2.564724 2.983207 2.146815 9 6 0 -1.845569 1.860673 1.741476 10 1 0 -2.330983 1.141213 1.092115 11 1 0 -3.585864 3.122936 1.803923 12 1 0 -2.539334 4.796661 3.311971 13 1 0 -0.203870 4.446081 4.085543 14 1 0 1.064428 2.402263 3.313832 15 6 0 -0.362340 -0.871780 2.204830 16 6 0 0.117907 -1.491041 3.361540 17 1 0 0.981833 -1.026852 3.823708 18 6 0 -0.466596 -2.649224 3.861712 19 6 0 -1.541998 -3.239122 3.198971 20 6 0 -2.020091 -2.649336 2.033568 21 6 0 -1.438184 -1.478162 1.548083 22 1 0 -1.829181 -1.051446 0.631758 23 1 0 -2.846244 -3.103534 1.494375 24 1 0 -1.993535 -4.149846 3.579373 25 1 0 -0.076390 -3.103600 4.768038 26 6 0 1.424086 -0.581410 -0.365877 27 6 0 1.743231 -0.525311 -1.854551 28 6 0 2.641831 -1.676657 -2.294390 29 1 0 2.905460 -1.567818 -3.348607 30 1 0 3.554088 -1.684708 -1.695946 31 1 0 2.124292 -2.628053 -2.158567 32 8 0 0.553261 -0.576376 -2.677986 33 6 0 0.331464 0.714994 -3.224446 34 6 0 1.739029 1.287870 -3.307178 35 8 0 2.375891 0.729791 -2.171888 36 1 0 1.776167 2.375958 -3.224534 37 1 0 2.240996 0.979379 -4.235768 38 1 0 -0.304740 1.316241 -2.565844 39 1 0 -0.152701 0.600983 -4.197040 40 1 0 2.354436 -0.481381 0.199948 41 1 0 1.032260 -1.582314 -0.156721 42 1 0 -0.521119 0.374571 -0.306747 43 1 0 0.846569 1.469814 -0.084104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582439 0.000000 3 O 2.408737 1.333722 0.000000 4 C 2.523943 1.578473 2.416989 0.000000 5 C 3.577470 2.532039 2.701621 1.394785 0.000000 6 C 4.738716 3.840386 4.091003 2.429535 1.392342 7 C 5.084878 4.396454 4.993406 2.821271 2.416406 8 C 4.403109 3.920180 4.844195 2.433495 2.772451 9 C 3.120619 2.648767 3.740317 1.398414 2.391276 10 H 3.018757 2.882487 4.157589 2.157105 3.381815 11 H 5.107919 4.796943 5.825875 3.412189 3.858605 12 H 6.131449 5.481589 6.043402 3.906749 3.402878 13 H 5.620429 4.682413 4.684018 3.408708 2.150684 14 H 3.741493 2.607055 2.213808 2.104510 1.084882 15 C 2.582773 1.575816 2.408246 2.526259 3.585964 16 C 3.771543 2.530506 2.720543 3.421682 4.105541 17 H 3.991651 2.611921 2.267515 3.491935 3.832739 18 C 4.931496 3.838288 4.098961 4.620925 5.340656 19 C 5.200792 4.397978 4.984173 5.097304 6.051728 20 C 4.409071 3.923364 4.818731 4.550851 5.722676 21 C 3.058863 2.651399 3.711391 3.314005 4.577414 22 H 2.794763 2.890586 4.119823 3.366046 4.742050 23 H 5.054192 4.799771 5.790812 5.329011 6.569373 24 H 6.254240 5.482949 6.033167 6.145210 7.071576 25 H 5.858332 4.678730 4.701481 5.437193 5.967951 26 C 1.523953 2.560340 2.874681 3.898500 4.840925 27 C 2.590711 3.962628 4.270592 5.104200 6.028086 28 C 3.926935 5.083574 5.182622 6.403655 7.293696 29 H 4.740673 6.023006 6.146237 7.249214 8.125196 30 H 4.204761 5.133157 4.949812 6.534512 7.269896 31 H 4.217509 5.255660 5.468782 6.635589 7.641439 32 O 3.030928 4.538004 5.188777 5.438919 6.535815 33 C 3.398018 4.975332 5.657011 5.537476 6.520948 34 C 3.784871 5.296840 5.645892 5.935232 6.673055 35 O 3.028598 4.400772 4.527694 5.300918 5.984473 36 H 4.099226 5.510892 5.816344 5.907460 6.476926 37 H 4.770659 6.282979 6.567453 7.007163 7.745177 38 H 2.956198 4.451764 5.272622 4.748208 5.733569 39 H 4.404735 5.966509 6.715424 6.459099 7.482986 40 H 2.120430 2.662957 2.430586 4.088918 4.769169 41 H 2.160043 2.845117 3.270309 4.274498 5.338848 42 H 1.095310 2.242425 3.353450 2.781107 4.034317 43 H 1.092664 2.149162 2.662267 2.643257 3.392259 6 7 8 9 10 6 C 0.000000 7 C 1.392818 0.000000 8 C 2.400522 1.392841 0.000000 9 C 2.770253 2.415771 1.393401 0.000000 10 H 3.853913 3.387087 2.135408 1.083937 0.000000 11 H 3.388066 2.152013 1.086198 2.150776 2.451249 12 H 2.158197 1.085479 2.155655 3.401146 4.281760 13 H 1.086477 2.150214 3.387079 3.856704 4.940382 14 H 2.183066 3.418292 3.856186 3.351672 4.249128 15 C 4.762562 5.120948 4.440134 3.143401 3.027513 16 C 5.272405 5.817565 5.356394 4.208780 4.251601 17 H 5.043804 5.827502 5.609868 4.546173 4.810079 18 C 6.389065 6.799429 6.250384 5.170699 5.051141 19 C 7.018559 7.177888 6.392995 5.312660 4.924295 20 C 6.659000 6.641571 5.659947 4.522826 3.918067 21 C 5.580880 5.616831 4.640193 3.369151 2.804661 22 H 5.649928 5.508074 4.372053 3.116436 2.295972 23 H 7.418735 7.236038 6.128079 5.070085 4.294786 24 H 7.983195 8.093517 7.297872 6.286978 5.856247 25 H 6.981553 7.492659 7.078971 6.077341 6.050953 26 C 6.105204 6.569549 5.910221 4.592967 4.381063 27 C 7.192681 7.559712 6.846832 5.612826 5.297110 28 C 8.533687 8.981881 8.279302 6.995547 6.643620 29 H 9.308398 9.707416 8.990795 7.761171 7.381003 30 H 8.561615 9.168390 8.602098 7.317232 7.098815 31 H 8.905283 9.289711 8.485837 7.149741 6.680104 32 O 7.563888 7.669539 6.758044 5.587955 5.048033 33 C 7.365708 7.368337 6.510233 5.541880 5.089497 34 C 7.553038 7.776299 7.151398 6.218228 5.995022 35 O 7.039606 7.473232 6.938210 5.866348 5.742617 36 H 7.211846 7.427289 6.932783 6.167962 6.084960 37 H 8.641826 8.873605 8.236967 7.294117 7.022502 38 H 6.465622 6.364262 5.485932 4.606905 4.185327 39 H 8.251968 8.128535 7.192867 6.302269 5.745601 40 H 6.100656 6.781376 6.323907 5.049908 5.038049 41 H 6.622589 7.021447 6.252084 4.872290 4.504287 42 H 5.014699 5.060324 4.123259 2.856201 2.412502 43 H 4.436759 4.845345 4.347905 3.276145 3.404161 11 12 13 14 15 11 H 0.000000 12 H 2.484107 0.000000 13 H 4.288868 2.485099 0.000000 14 H 4.942106 4.326690 2.526125 0.000000 15 C 5.148747 6.172220 5.642858 3.739641 0.000000 16 C 6.118241 6.826316 5.989753 4.006993 1.397174 17 H 6.493391 6.824501 5.606019 3.467799 2.109884 18 C 6.876202 7.748527 7.103695 5.306762 2.432166 19 C 6.826370 8.098226 7.851048 6.215455 2.825636 20 C 5.985274 7.572767 7.606195 6.055740 2.436632 21 C 5.084101 6.610389 6.561928 4.943545 1.398734 22 H 4.678180 6.472111 6.692763 5.243529 2.158346 23 H 6.277881 8.112394 8.407912 6.994111 3.413979 24 H 7.653829 8.967129 8.794833 7.235454 3.910995 25 H 7.737709 8.402402 7.581539 5.807814 3.410692 26 C 6.597713 7.626199 6.909490 4.750992 3.143910 27 C 7.422493 8.564853 7.986906 5.978599 4.586071 28 C 8.866592 10.008976 9.289213 7.111817 5.469538 29 H 9.523079 10.701200 10.054924 7.971138 6.481022 30 H 9.292009 10.208681 9.226832 6.928176 5.587066 31 H 9.021147 10.334534 9.718674 7.508299 5.320438 32 O 7.134758 8.620514 8.458348 6.710847 4.976694 33 C 6.813820 8.223517 8.224569 6.792142 5.698794 34 C 7.605611 8.627233 8.270519 6.747943 6.281885 35 O 7.554915 8.412585 7.721491 5.883046 5.405423 36 H 7.388825 8.198125 7.851318 6.577043 6.678249 37 H 8.661698 9.715532 9.340215 7.772090 7.189260 38 H 5.755414 7.187172 7.351668 6.133894 5.248818 39 H 7.359240 8.926645 9.131735 7.819157 6.572436 40 H 7.130990 7.841646 6.776627 4.435742 3.398946 41 H 6.878268 8.091936 7.474381 5.284187 2.833141 42 H 4.626133 6.059967 5.997504 4.442306 2.808313 43 H 5.093518 5.836573 5.229488 3.530283 3.490523 16 17 18 19 20 16 C 0.000000 17 H 1.084177 0.000000 18 C 1.390397 2.175196 0.000000 19 C 2.416092 3.413819 1.394165 0.000000 20 C 2.770594 3.853388 2.399053 1.390893 0.000000 21 C 2.389604 3.352407 2.769160 2.416028 1.394976 22 H 3.381731 4.253346 3.852550 3.385113 2.134191 23 H 3.856505 4.938884 3.387242 2.150602 1.086073 24 H 3.402188 4.320371 2.159428 1.085362 2.154472 25 H 2.148566 2.514851 1.086344 2.151359 3.385506 26 C 4.053044 4.236346 5.071789 5.345020 4.679317 27 C 5.548145 5.750991 6.486139 6.610264 5.813049 28 C 6.196304 6.372516 6.964610 7.079742 6.435126 29 H 7.266527 7.445474 8.032988 8.089742 7.375536 30 H 6.117435 6.125018 6.927031 7.235089 6.775784 31 H 5.982471 6.297354 6.554152 6.520606 5.894943 32 O 6.123889 6.531357 6.935738 6.783727 5.754828 33 C 6.948913 7.289271 7.884700 7.772077 6.670475 34 C 7.404200 7.535305 8.471038 8.578390 7.626018 35 O 6.375689 6.401279 7.476751 7.742626 6.959096 36 H 7.815361 7.866880 8.972030 9.154276 8.204437 37 H 8.266170 8.400334 9.277230 9.347842 8.404107 38 H 6.572164 6.926163 7.554111 7.450855 6.310533 39 H 7.847414 8.262530 8.695163 8.448523 7.271327 40 H 4.002142 3.913210 5.105515 5.637507 5.215235 41 H 3.636279 4.019315 4.419578 4.542300 3.905476 42 H 4.164755 4.613405 5.149986 5.137220 4.107068 43 H 4.601095 4.639250 5.853234 6.217550 5.446988 21 22 23 24 25 21 C 0.000000 22 H 1.083798 0.000000 23 H 2.151128 2.447365 0.000000 24 H 3.401830 4.279665 2.483767 0.000000 25 H 3.855469 4.938869 4.288235 2.486564 0.000000 26 C 3.558089 3.435106 5.296921 6.322885 5.913540 27 C 4.754708 4.384139 6.239056 7.525172 7.336026 28 C 5.608077 5.379886 6.819802 7.880633 7.700829 29 H 6.546209 6.206993 7.674308 8.869269 8.782367 30 H 5.957279 5.899051 7.290780 8.042513 7.548292 31 H 5.268087 5.089357 6.186784 7.224701 7.283337 32 O 4.758018 4.105621 5.945735 7.642670 7.888383 33 C 5.542438 4.760147 6.851734 8.681258 8.867231 34 C 6.428000 5.806870 7.960156 9.535480 9.369625 35 O 5.767184 5.358719 7.443559 8.716637 8.298864 36 H 6.925617 6.294173 8.582518 10.153321 9.866039 37 H 7.282089 6.662087 8.682439 10.262390 10.154286 38 H 5.100763 4.260812 6.517595 8.396061 8.565802 39 H 6.243537 5.372001 7.305534 9.296862 9.700638 40 H 4.146687 4.244301 5.966432 6.616873 5.801068 41 H 3.003381 3.015189 4.481408 5.450326 5.272254 42 H 2.777413 2.150660 4.554938 6.143312 6.168378 43 H 4.071204 3.745511 6.086377 7.284768 6.731363 26 27 28 29 30 26 C 0.000000 27 C 1.523532 0.000000 28 C 2.530144 1.525299 0.000000 29 H 3.473348 2.160972 1.092117 0.000000 30 H 2.742856 2.156051 1.091060 1.779233 0.000000 31 H 2.809408 2.158508 1.091536 1.774970 1.774326 32 O 2.470669 1.447992 2.391629 2.639229 3.346305 33 C 3.323537 2.325522 3.452940 3.442688 4.298858 34 C 3.499235 2.323310 3.260247 3.085001 3.837541 35 O 2.426285 1.440918 2.424195 2.635169 2.728456 36 H 4.128184 3.208629 4.247143 4.104152 4.688985 37 H 4.251995 2.860430 3.314234 2.777910 3.907974 38 H 3.380795 2.844546 4.208730 4.385875 4.965176 39 H 4.308377 3.217196 4.076411 3.843940 5.021964 40 H 1.093488 2.143937 2.780827 3.751828 2.545893 41 H 1.095027 2.122584 2.677546 3.700976 2.956233 42 H 2.168229 2.886653 4.261750 4.976668 4.772610 43 H 2.149521 2.814074 4.243655 4.911539 4.458666 31 32 33 34 35 31 H 0.000000 32 O 2.635776 0.000000 33 C 3.940342 1.419665 0.000000 34 C 4.099048 2.297246 1.521930 0.000000 35 O 3.367283 2.298735 2.299517 1.416308 0.000000 36 H 5.128119 3.241988 2.201356 1.091853 2.043917 37 H 4.164368 2.774078 2.176921 1.099735 2.083288 38 H 4.650111 2.081044 1.095450 2.174253 2.772167 39 H 4.445980 2.047457 1.092407 2.200525 3.242160 40 H 3.197461 3.396433 4.153336 3.976042 2.663270 41 H 2.508684 2.756470 3.896110 4.320054 3.348444 42 H 4.409443 2.771528 3.058717 3.865873 3.463755 43 H 4.767441 3.316797 3.270601 3.349297 2.691710 36 37 38 39 40 36 H 0.000000 37 H 1.785803 0.000000 38 H 2.426324 3.063151 0.000000 39 H 2.795860 2.423730 1.787599 0.000000 40 H 4.497317 4.671431 4.237012 5.175978 0.000000 41 H 5.062884 4.966080 3.999134 4.742899 1.757105 42 H 4.218596 4.840690 2.457048 3.914253 3.042731 43 H 3.398168 4.406956 2.740097 4.320839 2.482240 41 42 43 41 H 0.000000 42 H 2.502977 0.000000 43 H 3.058634 1.766267 0.000000 Stoichiometry C19H21O3(1-) Framework group C1[X(C19H21O3)] Deg. of freedom 123 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 -0.664734 0.348092 -0.113491 2 6 0 0.757994 0.033912 -0.730943 3 8 0 0.704744 -0.006952 -2.062975 4 6 0 1.717429 1.175976 -0.214466 5 6 0 2.347670 1.951040 -1.187862 6 6 0 3.193901 3.000868 -0.840918 7 6 0 3.427435 3.303727 0.498366 8 6 0 2.804597 2.539856 1.482531 9 6 0 1.962016 1.488766 1.126393 10 1 0 1.500968 0.904652 1.914531 11 1 0 2.978551 2.760564 2.531747 12 1 0 4.085783 4.121783 0.773365 13 1 0 3.674007 3.588330 -1.618619 14 1 0 2.128510 1.681404 -2.215594 15 6 0 1.310389 -1.315990 -0.134436 16 6 0 2.026645 -2.137985 -1.008163 17 1 0 2.116160 -1.781299 -2.028065 18 6 0 2.560670 -3.351794 -0.590208 19 6 0 2.370301 -3.792469 0.718708 20 6 0 1.641116 -2.998028 1.597194 21 6 0 1.123107 -1.773925 1.173875 22 1 0 0.551119 -1.185372 1.881726 23 1 0 1.468189 -3.332341 2.615960 24 1 0 2.775225 -4.744875 1.045769 25 1 0 3.120157 -3.965819 -1.290274 26 6 0 -1.714694 -0.623794 -0.638328 27 6 0 -3.163166 -0.316817 -0.279379 28 6 0 -4.120576 -1.394391 -0.778115 29 1 0 -5.153072 -1.109829 -0.564345 30 1 0 -4.001131 -1.527439 -1.854424 31 1 0 -3.907969 -2.342754 -0.281269 32 8 0 -3.365726 -0.196425 1.149311 33 6 0 -3.560937 1.175093 1.459596 34 6 0 -4.179488 1.721115 0.180719 35 8 0 -3.543210 0.959480 -0.829721 36 1 0 -3.964695 2.777069 0.004734 37 1 0 -5.268358 1.567486 0.167416 38 1 0 -2.607774 1.667007 1.682106 39 1 0 -4.219699 1.243250 2.328354 40 1 0 -1.616388 -0.645180 -1.727179 41 1 0 -1.500737 -1.636549 -0.281070 42 1 0 -0.654125 0.351766 0.981762 43 1 0 -0.909243 1.359813 -0.445982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379963 0.2076379 0.1553904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 764 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1092 primitive gaussians, 764 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1787.4231340440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 720 RedAO= T EigKep= 1.12D-06 NBF= 720 NBsUse= 718 1.00D-06 EigRej= 5.73D-07 NBFU= 718 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385354/Gau-557868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -962.629753084 A.U. after 2 cycles NFock= 2 Conv=0.27D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 718 NBasis= 720 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 718 NOA= 80 NOB= 80 NVA= 638 NVB= 638 **** Warning!!: The largest alpha MO coefficient is 0.13608533D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.10D-14 1.00D-09 XBig12= 2.81D+02 5.64D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.10D-14 1.00D-09 XBig12= 8.03D+01 1.21D+00. 129 vectors produced by pass 2 Test12= 5.10D-14 1.00D-09 XBig12= 8.18D-01 1.08D-01. 129 vectors produced by pass 3 Test12= 5.10D-14 1.00D-09 XBig12= 3.12D-03 7.40D-03. 129 vectors produced by pass 4 Test12= 5.10D-14 1.00D-09 XBig12= 9.39D-06 2.48D-04. 124 vectors produced by pass 5 Test12= 5.10D-14 1.00D-09 XBig12= 1.55D-08 1.33D-05. 48 vectors produced by pass 6 Test12= 5.10D-14 1.00D-09 XBig12= 2.60D-11 4.46D-07. 3 vectors produced by pass 7 Test12= 5.10D-14 1.00D-09 XBig12= 3.84D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 820 with 132 vectors. Isotropic polarizability for W= 0.000000 250.31 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.02980 -19.02917 -18.84884 -10.16756 -10.13030 Alpha occ. eigenvalues -- -10.12759 -10.06707 -10.06223 -10.05358 -10.05281 Alpha occ. eigenvalues -- -10.05252 -10.05188 -10.04980 -10.04916 -10.04511 Alpha occ. eigenvalues -- -10.04442 -10.03823 -10.03634 -10.03137 -10.03010 Alpha occ. eigenvalues -- -10.02935 -10.01918 -0.98670 -0.89474 -0.77883 Alpha occ. eigenvalues -- -0.72748 -0.72556 -0.70280 -0.63594 -0.62051 Alpha occ. eigenvalues -- -0.61895 -0.61739 -0.61512 -0.61094 -0.54057 Alpha occ. eigenvalues -- -0.53083 -0.48980 -0.47884 -0.47674 -0.46945 Alpha occ. eigenvalues -- -0.45957 -0.42100 -0.41618 -0.39794 -0.39278 Alpha occ. eigenvalues -- -0.37635 -0.37170 -0.33486 -0.33179 -0.32837 Alpha occ. eigenvalues -- -0.32557 -0.32258 -0.32135 -0.31884 -0.30156 Alpha occ. eigenvalues -- -0.29546 -0.29352 -0.29289 -0.29159 -0.27775 Alpha occ. eigenvalues -- -0.26547 -0.25115 -0.24811 -0.24122 -0.24011 Alpha occ. eigenvalues -- -0.22756 -0.22527 -0.21860 -0.21107 -0.20869 Alpha occ. eigenvalues -- -0.18916 -0.17475 -0.17131 -0.15553 -0.13344 Alpha occ. eigenvalues -- -0.12902 -0.12516 -0.11181 -0.03930 -0.03714 Alpha virt. eigenvalues -- 0.08172 0.09286 0.09604 0.09914 0.10262 Alpha virt. eigenvalues -- 0.10624 0.10768 0.11430 0.11651 0.11835 Alpha virt. eigenvalues -- 0.12002 0.12336 0.12544 0.13216 0.13388 Alpha virt. eigenvalues -- 0.14082 0.14130 0.14781 0.15105 0.15737 Alpha virt. eigenvalues -- 0.16061 0.16356 0.16515 0.17292 0.17479 Alpha virt. eigenvalues -- 0.17637 0.17943 0.18699 0.19124 0.19770 Alpha virt. eigenvalues -- 0.19963 0.20304 0.20507 0.21383 0.21641 Alpha virt. eigenvalues -- 0.21908 0.22421 0.23021 0.23386 0.23466 Alpha virt. eigenvalues -- 0.23741 0.24126 0.24225 0.24530 0.24643 Alpha virt. eigenvalues -- 0.24995 0.25605 0.25953 0.26052 0.26185 Alpha virt. eigenvalues -- 0.26666 0.26848 0.27081 0.27151 0.27489 Alpha virt. eigenvalues -- 0.27781 0.28223 0.28682 0.28824 0.29060 Alpha virt. eigenvalues -- 0.29514 0.29825 0.29986 0.30171 0.30273 Alpha virt. eigenvalues -- 0.30531 0.30990 0.31083 0.31384 0.31618 Alpha virt. eigenvalues -- 0.31999 0.32120 0.32223 0.32720 0.33036 Alpha virt. eigenvalues -- 0.33267 0.33458 0.33880 0.34111 0.34320 Alpha virt. eigenvalues -- 0.34666 0.35023 0.35166 0.36064 0.36205 Alpha virt. eigenvalues -- 0.36513 0.36660 0.37070 0.37283 0.37637 Alpha virt. eigenvalues -- 0.38027 0.38034 0.38411 0.38986 0.39397 Alpha virt. eigenvalues -- 0.39697 0.39838 0.40350 0.40548 0.40933 Alpha virt. eigenvalues -- 0.41355 0.41559 0.41881 0.42625 0.42787 Alpha virt. eigenvalues -- 0.43361 0.43770 0.43892 0.44332 0.44434 Alpha virt. eigenvalues -- 0.44509 0.44870 0.45687 0.46364 0.46662 Alpha virt. eigenvalues -- 0.47226 0.47613 0.48089 0.48370 0.48942 Alpha virt. eigenvalues -- 0.50038 0.50083 0.50936 0.51316 0.51858 Alpha virt. eigenvalues -- 0.53767 0.54403 0.55138 0.55306 0.56131 Alpha virt. eigenvalues -- 0.56748 0.57663 0.57902 0.58629 0.58992 Alpha virt. eigenvalues -- 0.60150 0.60349 0.61206 0.61591 0.62078 Alpha virt. eigenvalues -- 0.62136 0.62740 0.62856 0.63106 0.63361 Alpha virt. eigenvalues -- 0.63785 0.63963 0.64663 0.65389 0.65711 Alpha virt. eigenvalues -- 0.65762 0.67332 0.67836 0.68039 0.68463 Alpha virt. eigenvalues -- 0.68641 0.69537 0.69774 0.70472 0.70787 Alpha virt. eigenvalues -- 0.71064 0.71669 0.71920 0.72447 0.72910 Alpha virt. eigenvalues -- 0.73336 0.73636 0.74577 0.75168 0.75499 Alpha virt. eigenvalues -- 0.75938 0.76154 0.76426 0.76856 0.77142 Alpha virt. eigenvalues -- 0.77457 0.77714 0.77897 0.78424 0.78563 Alpha virt. eigenvalues -- 0.79023 0.79867 0.80815 0.81000 0.81399 Alpha virt. eigenvalues -- 0.82034 0.82533 0.82647 0.82932 0.83261 Alpha virt. eigenvalues -- 0.83764 0.84124 0.84468 0.85408 0.85799 Alpha virt. eigenvalues -- 0.86177 0.87326 0.87726 0.88278 0.88585 Alpha virt. eigenvalues -- 0.88822 0.89031 0.89789 0.90328 0.90688 Alpha virt. eigenvalues -- 0.91250 0.91320 0.91716 0.92685 0.92932 Alpha virt. eigenvalues -- 0.93055 0.93167 0.93528 0.94181 0.94383 Alpha virt. eigenvalues -- 0.94863 0.95699 0.96234 0.96381 0.97468 Alpha virt. eigenvalues -- 0.97612 0.98109 0.98973 0.99247 1.00394 Alpha virt. eigenvalues -- 1.00828 1.01220 1.01955 1.03001 1.03655 Alpha virt. eigenvalues -- 1.04477 1.04727 1.06315 1.07759 1.08046 Alpha virt. eigenvalues -- 1.08556 1.09088 1.10411 1.11212 1.12508 Alpha virt. eigenvalues -- 1.13063 1.13490 1.14038 1.15530 1.16053 Alpha virt. eigenvalues -- 1.16489 1.16983 1.18098 1.19486 1.20649 Alpha virt. eigenvalues -- 1.21247 1.22144 1.22550 1.23886 1.23926 Alpha virt. eigenvalues -- 1.24854 1.26668 1.27158 1.27887 1.28490 Alpha virt. eigenvalues -- 1.29435 1.30130 1.30960 1.31683 1.31858 Alpha virt. eigenvalues -- 1.32246 1.33074 1.34217 1.34840 1.35438 Alpha virt. eigenvalues -- 1.36004 1.36857 1.37020 1.37695 1.38536 Alpha virt. eigenvalues -- 1.38694 1.38836 1.39677 1.41040 1.41361 Alpha virt. eigenvalues -- 1.41576 1.42789 1.43356 1.44014 1.44882 Alpha virt. eigenvalues -- 1.45217 1.45477 1.46263 1.46854 1.47114 Alpha virt. eigenvalues -- 1.47507 1.48093 1.48725 1.49411 1.50050 Alpha virt. eigenvalues -- 1.50554 1.51146 1.51453 1.51596 1.52410 Alpha virt. eigenvalues -- 1.52931 1.54249 1.55640 1.57251 1.57701 Alpha virt. eigenvalues -- 1.59499 1.60209 1.60355 1.61055 1.61802 Alpha virt. eigenvalues -- 1.62306 1.62874 1.63446 1.64548 1.65602 Alpha virt. eigenvalues -- 1.66863 1.67880 1.68097 1.69429 1.69981 Alpha virt. eigenvalues -- 1.70275 1.71515 1.71836 1.73333 1.74341 Alpha virt. eigenvalues -- 1.75137 1.75831 1.76609 1.77818 1.79462 Alpha virt. eigenvalues -- 1.79541 1.80179 1.81700 1.82485 1.83706 Alpha virt. eigenvalues -- 1.84434 1.85585 1.85903 1.87933 1.90476 Alpha virt. eigenvalues -- 1.91222 1.92137 1.92893 1.93598 1.94042 Alpha virt. eigenvalues -- 1.94552 1.95715 1.96197 1.98045 1.99164 Alpha virt. eigenvalues -- 2.00036 2.01552 2.01750 2.02856 2.03512 Alpha virt. eigenvalues -- 2.05580 2.06440 2.08223 2.10081 2.11415 Alpha virt. eigenvalues -- 2.13119 2.13276 2.14222 2.15225 2.19427 Alpha virt. eigenvalues -- 2.19806 2.22725 2.24634 2.27173 2.28380 Alpha virt. eigenvalues -- 2.29723 2.30968 2.32084 2.33317 2.33545 Alpha virt. eigenvalues -- 2.35110 2.35780 2.36054 2.37671 2.38091 Alpha virt. eigenvalues -- 2.38982 2.39427 2.42341 2.42805 2.43840 Alpha virt. eigenvalues -- 2.45618 2.46521 2.47017 2.47522 2.48400 Alpha virt. eigenvalues -- 2.49027 2.49620 2.49852 2.51069 2.54277 Alpha virt. eigenvalues -- 2.55498 2.56254 2.58120 2.59571 2.61023 Alpha virt. eigenvalues -- 2.62617 2.63675 2.64654 2.65176 2.67074 Alpha virt. eigenvalues -- 2.72234 2.74597 2.75696 2.77305 2.77923 Alpha virt. eigenvalues -- 2.78294 2.78922 2.79576 2.80383 2.82058 Alpha virt. eigenvalues -- 2.82614 2.85285 2.86067 2.86680 2.87575 Alpha virt. eigenvalues -- 2.87795 2.88029 2.88852 2.89379 2.89669 Alpha virt. eigenvalues -- 2.89890 2.90813 2.95163 2.96573 2.97226 Alpha virt. eigenvalues -- 2.97412 2.97907 2.98555 2.99296 2.99832 Alpha virt. eigenvalues -- 3.00837 3.03104 3.03571 3.04133 3.06197 Alpha virt. eigenvalues -- 3.06488 3.06814 3.08729 3.10983 3.12052 Alpha virt. eigenvalues -- 3.12437 3.15224 3.15479 3.18658 3.20064 Alpha virt. eigenvalues -- 3.21840 3.22623 3.23631 3.25450 3.26340 Alpha virt. eigenvalues -- 3.26950 3.27595 3.29033 3.29594 3.31100 Alpha virt. eigenvalues -- 3.33123 3.33650 3.34905 3.36204 3.37618 Alpha virt. eigenvalues -- 3.38209 3.39063 3.39661 3.41206 3.42060 Alpha virt. eigenvalues -- 3.42507 3.43322 3.43501 3.45244 3.45886 Alpha virt. eigenvalues -- 3.46037 3.46433 3.47350 3.47730 3.49094 Alpha virt. eigenvalues -- 3.49626 3.50218 3.51182 3.51282 3.52026 Alpha virt. eigenvalues -- 3.52770 3.53862 3.55026 3.55466 3.57153 Alpha virt. eigenvalues -- 3.57528 3.59138 3.60297 3.60866 3.61540 Alpha virt. eigenvalues -- 3.62917 3.63305 3.64064 3.64639 3.66068 Alpha virt. eigenvalues -- 3.66495 3.67266 3.68051 3.68675 3.69005 Alpha virt. eigenvalues -- 3.70412 3.70514 3.71036 3.71426 3.72359 Alpha virt. eigenvalues -- 3.73203 3.74306 3.74563 3.76065 3.76335 Alpha virt. eigenvalues -- 3.76780 3.77372 3.78399 3.79372 3.79860 Alpha virt. eigenvalues -- 3.80681 3.82412 3.83029 3.83941 3.84773 Alpha virt. eigenvalues -- 3.85650 3.86300 3.87578 3.88461 3.88661 Alpha virt. eigenvalues -- 3.89032 3.89484 3.91281 3.92421 3.92940 Alpha virt. eigenvalues -- 3.94080 3.94463 3.95277 3.97333 3.97979 Alpha virt. eigenvalues -- 3.98395 4.00054 4.01933 4.02604 4.03354 Alpha virt. eigenvalues -- 4.04372 4.04600 4.06610 4.07420 4.08409 Alpha virt. eigenvalues -- 4.09310 4.09380 4.09883 4.11113 4.12385 Alpha virt. eigenvalues -- 4.13867 4.14391 4.15638 4.17803 4.18415 Alpha virt. eigenvalues -- 4.22085 4.23133 4.25308 4.25429 4.26943 Alpha virt. eigenvalues -- 4.28139 4.29062 4.32864 4.34544 4.35966 Alpha virt. eigenvalues -- 4.38654 4.41501 4.42483 4.45769 4.46319 Alpha virt. eigenvalues -- 4.51878 4.59375 4.59620 4.63615 4.66255 Alpha virt. eigenvalues -- 4.66729 4.68414 4.69762 4.76396 4.77260 Alpha virt. eigenvalues -- 4.80485 4.97218 4.97753 4.98802 5.02819 Alpha virt. eigenvalues -- 5.30434 5.36204 5.42526 5.42823 5.52553 Alpha virt. eigenvalues -- 5.54747 5.59291 5.63080 5.67085 5.92448 Alpha virt. eigenvalues -- 6.16908 7.08781 7.14081 7.17292 7.20426 Alpha virt. eigenvalues -- 7.21854 7.24936 7.27433 7.30360 7.31344 Alpha virt. eigenvalues -- 7.41283 7.46917 7.49015 7.59936 7.62237 Alpha virt. eigenvalues -- 7.67345 23.82761 23.85763 23.94729 24.02890 Alpha virt. eigenvalues -- 24.04293 24.10277 24.13295 24.14529 24.16226 Alpha virt. eigenvalues -- 24.17381 24.19669 24.20385 24.21808 24.25024 Alpha virt. eigenvalues -- 24.25782 24.26678 24.28218 24.34559 24.40390 Alpha virt. eigenvalues -- 50.14061 50.20884 50.36856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 17.805785 0.995389 -0.368100 -5.567726 0.138850 0.697671 2 C 0.995389 12.014348 1.048401 -1.428030 -0.196137 0.250396 3 O -0.368100 1.048401 8.673796 -0.112475 -0.126683 0.105038 4 C -5.567726 -1.428030 -0.112475 16.065979 -0.423086 -0.063361 5 C 0.138850 -0.196137 -0.126683 -0.423086 8.885192 -1.808221 6 C 0.697671 0.250396 0.105038 -0.063361 -1.808221 7.655015 7 C 0.133627 -0.129157 -0.002056 -1.015932 0.191663 0.082379 8 C -0.555772 -0.645625 -0.016845 1.169791 -0.116664 0.383973 9 C 0.718905 0.029853 0.022163 -1.965462 -0.810221 -0.723430 10 H 0.040825 0.021071 0.000808 -0.045864 -0.004361 0.013400 11 H 0.002166 0.013547 0.000024 0.032987 -0.010790 0.020410 12 H -0.000436 0.000082 0.000021 0.000298 -0.002826 -0.049527 13 H 0.000172 0.005265 0.000448 0.017115 -0.082269 0.474040 14 H 0.052429 0.089988 0.001864 -0.138429 0.434097 -0.117949 15 C -4.047786 -3.164703 -0.358874 -2.774977 0.171435 -0.598602 16 C 0.790075 0.212597 -0.118319 0.177202 0.593279 0.002646 17 H 0.057536 0.106828 -0.004108 0.017418 -0.014617 0.004507 18 C -0.143841 0.182291 0.124315 0.270443 -0.084608 0.038907 19 C -0.047772 -0.171597 0.002562 0.102051 0.015196 -0.007109 20 C -0.464446 -0.166222 -0.000576 0.231595 -0.031823 -0.025133 21 C -1.415569 -0.943954 0.020895 0.661223 -0.517635 0.010354 22 H 0.005365 0.022933 0.001764 0.029289 0.006836 0.000174 23 H 0.001779 0.013226 0.000039 -0.000111 -0.000185 0.000027 24 H 0.000468 0.002222 0.000016 0.000094 -0.000187 0.000006 25 H 0.000857 0.003495 0.000399 0.000772 0.000858 0.000109 26 C -4.556917 -1.900406 -0.051267 0.616828 -0.085681 -0.060254 27 C 1.538229 -0.441402 -0.087002 -0.722352 -0.133861 0.001313 28 C -0.542866 0.131015 0.013779 0.110297 -0.022564 -0.001202 29 H 0.004905 0.000811 0.000002 -0.000022 0.000032 0.000003 30 H -0.005503 0.000247 -0.000194 -0.000274 0.000193 0.000009 31 H -0.007024 -0.002768 0.000003 0.000142 -0.000065 -0.000004 32 O -0.071244 -0.002417 -0.000522 -0.000851 -0.001920 -0.000038 33 C -0.006466 -0.039285 -0.001852 0.063365 0.021006 0.005404 34 C 0.306707 0.045193 -0.001623 -0.102191 -0.009923 -0.001467 35 O 0.081823 0.016625 -0.000119 -0.001915 0.006026 0.001129 36 H -0.021956 -0.005031 0.000021 0.000888 0.000776 -0.000023 37 H 0.011751 0.002281 0.000020 0.001171 0.000158 0.000021 38 H -0.033420 -0.026497 0.000056 0.000297 0.004458 0.000068 39 H 0.016115 0.001955 0.000008 -0.000441 -0.000178 -0.000039 40 H -0.126489 0.033184 -0.002410 0.008354 -0.011546 -0.002322 41 H -0.048066 -0.013011 0.009728 0.033694 0.009527 0.000192 42 H 0.248432 -0.034670 0.015322 -0.087383 -0.012494 -0.020964 43 H 0.317630 0.016053 -0.000292 0.074280 0.006677 -0.002442 7 8 9 10 11 12 1 C 0.133627 -0.555772 0.718905 0.040825 0.002166 -0.000436 2 C -0.129157 -0.645625 0.029853 0.021071 0.013547 0.000082 3 O -0.002056 -0.016845 0.022163 0.000808 0.000024 0.000021 4 C -1.015932 1.169791 -1.965462 -0.045864 0.032987 0.000298 5 C 0.191663 -0.116664 -0.810221 -0.004361 -0.010790 -0.002826 6 C 0.082379 0.383973 -0.723430 0.013400 0.020410 -0.049527 7 C 5.790458 0.020688 0.802049 0.020475 -0.089194 0.415491 8 C 0.020688 9.803563 -3.301034 -0.099112 0.375889 -0.064266 9 C 0.802049 -3.301034 11.972312 0.348934 -0.024174 0.025695 10 H 0.020475 -0.099112 0.348934 0.642927 -0.005463 -0.000539 11 H -0.089194 0.375889 -0.024174 -0.005463 0.641676 -0.006276 12 H 0.415491 -0.064266 0.025695 -0.000539 -0.006276 0.641971 13 H -0.097437 0.032355 -0.029717 0.000176 -0.000552 -0.006608 14 H 0.034828 -0.028518 0.036915 -0.000258 0.000127 -0.000403 15 C 0.023311 -0.532060 -0.038010 0.006894 0.003127 -0.000249 16 C -0.018108 -0.188266 -0.830996 -0.001372 0.000001 -0.000039 17 H 0.000247 -0.001543 0.013700 -0.000026 0.000000 -0.000000 18 C -0.003457 0.031871 0.064488 0.003491 0.000064 -0.000066 19 C -0.005854 -0.007842 -0.044813 -0.005884 -0.000136 0.000021 20 C 0.023313 -0.040784 0.195721 0.008684 -0.000739 -0.000070 21 C -0.035913 0.150315 0.280044 -0.007271 -0.001092 0.000232 22 H -0.002081 0.028275 -0.029656 -0.003672 -0.000021 0.000000 23 H -0.000006 -0.000191 0.003331 -0.000130 -0.000000 0.000000 24 H 0.000005 -0.000019 0.000153 0.000005 0.000000 -0.000000 25 H -0.000048 0.000100 -0.001131 -0.000002 -0.000000 0.000000 26 C -0.012305 -0.002246 -0.302228 -0.000829 -0.000196 -0.000114 27 C 0.003182 -0.106069 0.141961 0.002838 0.000012 -0.000008 28 C -0.000197 -0.000692 0.017458 -0.000100 -0.000008 -0.000000 29 H 0.000000 -0.000003 -0.000023 0.000000 0.000000 -0.000000 30 H 0.000001 0.000011 0.000128 -0.000000 0.000000 -0.000000 31 H 0.000001 0.000011 0.000062 -0.000000 0.000000 0.000000 32 O -0.000136 -0.000641 -0.011865 0.000195 -0.000001 0.000000 33 C -0.000702 0.028637 -0.016087 -0.000013 -0.000009 -0.000001 34 C 0.000681 -0.025759 -0.002807 0.000747 0.000023 0.000001 35 O -0.000140 -0.000894 -0.008679 0.000079 0.000000 0.000000 36 H 0.000021 0.000398 -0.000629 -0.000002 -0.000000 0.000000 37 H -0.000001 -0.000047 -0.000113 -0.000000 -0.000000 0.000000 38 H 0.000519 -0.000195 0.001148 -0.000115 0.000001 -0.000000 39 H 0.000003 -0.000347 -0.000569 0.000006 0.000000 0.000000 40 H 0.000036 -0.001259 0.003571 -0.000016 -0.000000 0.000000 41 H -0.000217 0.002080 -0.017476 0.000030 -0.000000 -0.000000 42 H 0.004130 0.003986 0.101367 -0.002405 -0.000062 -0.000001 43 H -0.000812 0.013698 -0.023298 0.000525 -0.000008 -0.000002 13 14 15 16 17 18 1 C 0.000172 0.052429 -4.047786 0.790075 0.057536 -0.143841 2 C 0.005265 0.089988 -3.164703 0.212597 0.106828 0.182291 3 O 0.000448 0.001864 -0.358874 -0.118319 -0.004108 0.124315 4 C 0.017115 -0.138429 -2.774977 0.177202 0.017418 0.270443 5 C -0.082269 0.434097 0.171435 0.593279 -0.014617 -0.084608 6 C 0.474040 -0.117949 -0.598602 0.002646 0.004507 0.038907 7 C -0.097437 0.034828 0.023311 -0.018108 0.000247 -0.003457 8 C 0.032355 -0.028518 -0.532060 -0.188266 -0.001543 0.031871 9 C -0.029717 0.036915 -0.038010 -0.830996 0.013700 0.064488 10 H 0.000176 -0.000258 0.006894 -0.001372 -0.000026 0.003491 11 H -0.000552 0.000127 0.003127 0.000001 0.000000 0.000064 12 H -0.006608 -0.000403 -0.000249 -0.000039 -0.000000 -0.000066 13 H 0.638429 -0.005014 0.000714 0.000522 -0.000003 0.000230 14 H -0.005014 0.523332 -0.003588 0.010421 0.000158 -0.004152 15 C 0.000714 -0.003588 17.147199 -2.228614 -0.148920 -0.064387 16 C 0.000522 0.010421 -2.228614 10.649880 0.436862 -2.281576 17 H -0.000003 0.000158 -0.148920 0.436862 0.531539 -0.151400 18 C 0.000230 -0.004152 -0.064387 -2.281576 -0.151400 7.815399 19 C -0.000030 0.000283 -0.866221 0.731005 0.026851 -0.065830 20 C 0.000023 -0.001838 0.474269 -0.931263 -0.011925 0.558084 21 C -0.000316 -0.007710 0.761957 -0.391298 0.030050 -0.540007 22 H -0.000001 -0.000018 -0.099998 0.044008 -0.000530 -0.008405 23 H -0.000000 -0.000000 0.030213 -0.018795 0.000127 0.025326 24 H 0.000000 -0.000000 0.000831 0.002938 -0.000398 -0.054694 25 H -0.000000 -0.000002 0.012941 -0.081682 -0.005576 0.462105 26 C -0.000064 -0.008099 1.354670 -0.545917 -0.012663 0.179710 27 C -0.000003 0.001508 0.021487 0.056014 0.001176 -0.007495 28 C -0.000002 -0.000245 -0.064234 -0.058778 0.000077 0.009084 29 H 0.000000 0.000000 -0.000664 0.000155 -0.000000 0.000006 30 H 0.000000 -0.000000 0.000847 -0.000835 0.000001 0.000123 31 H -0.000000 0.000000 -0.000635 0.000021 -0.000000 -0.000194 32 O -0.000000 0.000002 0.028806 0.000895 -0.000007 0.001428 33 C 0.000003 -0.000030 -0.105176 0.005037 0.000044 -0.000402 34 C 0.000002 0.000190 0.103535 0.005416 -0.000053 0.000603 35 O -0.000000 0.000016 0.008352 0.005275 -0.000005 0.000116 36 H -0.000000 0.000000 0.000125 -0.000017 -0.000000 -0.000002 37 H -0.000000 -0.000000 -0.000380 -0.000003 0.000000 -0.000004 38 H 0.000000 -0.000001 -0.003845 -0.000066 0.000000 -0.000173 39 H -0.000000 0.000000 0.002441 0.000002 -0.000000 0.000013 40 H -0.000000 -0.000024 0.096671 -0.021311 -0.000201 0.002327 41 H -0.000000 0.000011 -0.013328 0.061977 -0.000303 -0.013007 42 H -0.000000 -0.000187 0.128451 -0.009218 -0.000170 -0.006336 43 H 0.000006 -0.000087 0.027420 0.007015 -0.000138 0.002212 19 20 21 22 23 24 1 C -0.047772 -0.464446 -1.415569 0.005365 0.001779 0.000468 2 C -0.171597 -0.166222 -0.943954 0.022933 0.013226 0.002222 3 O 0.002562 -0.000576 0.020895 0.001764 0.000039 0.000016 4 C 0.102051 0.231595 0.661223 0.029289 -0.000111 0.000094 5 C 0.015196 -0.031823 -0.517635 0.006836 -0.000185 -0.000187 6 C -0.007109 -0.025133 0.010354 0.000174 0.000027 0.000006 7 C -0.005854 0.023313 -0.035913 -0.002081 -0.000006 0.000005 8 C -0.007842 -0.040784 0.150315 0.028275 -0.000191 -0.000019 9 C -0.044813 0.195721 0.280044 -0.029656 0.003331 0.000153 10 H -0.005884 0.008684 -0.007271 -0.003672 -0.000130 0.000005 11 H -0.000136 -0.000739 -0.001092 -0.000021 -0.000000 0.000000 12 H 0.000021 -0.000070 0.000232 0.000000 0.000000 -0.000000 13 H -0.000030 0.000023 -0.000316 -0.000001 -0.000000 0.000000 14 H 0.000283 -0.001838 -0.007710 -0.000018 -0.000000 -0.000000 15 C -0.866221 0.474269 0.761957 -0.099998 0.030213 0.000831 16 C 0.731005 -0.931263 -0.391298 0.044008 -0.018795 0.002938 17 H 0.026851 -0.011925 0.030050 -0.000530 0.000127 -0.000398 18 C -0.065830 0.558084 -0.540007 -0.008405 0.025326 -0.054694 19 C 5.784667 -0.053486 0.473060 0.039817 -0.086203 0.412525 20 C -0.053486 7.112971 -0.976168 -0.116318 0.415694 -0.067040 21 C 0.473060 -0.976168 8.039548 0.398029 -0.060050 0.027257 22 H 0.039817 -0.116318 0.398029 0.634413 -0.005687 -0.000587 23 H -0.086203 0.415694 -0.060050 -0.005687 0.640154 -0.006378 24 H 0.412525 -0.067040 0.027257 -0.000587 -0.006378 0.641721 25 H -0.085051 0.024555 -0.017533 0.000175 -0.000543 -0.006623 26 C -0.038637 0.142464 0.476009 -0.016309 -0.001900 -0.000336 27 C 0.003140 0.016809 -0.205364 0.000877 0.000140 -0.000058 28 C -0.001243 0.054838 0.048951 0.000547 -0.000016 0.000003 29 H 0.000009 0.000012 -0.000119 -0.000000 -0.000000 0.000000 30 H -0.000119 0.000222 -0.000451 0.000002 -0.000000 0.000000 31 H 0.000064 -0.000369 0.001813 -0.000016 0.000000 -0.000000 32 O -0.000296 -0.001886 0.002774 -0.000159 0.000006 -0.000000 33 C -0.000309 -0.009102 -0.004931 0.002828 -0.000011 -0.000002 34 C 0.000247 -0.002341 -0.009521 -0.001346 -0.000004 -0.000000 35 O 0.000046 -0.000898 -0.004807 -0.000023 -0.000000 -0.000000 36 H -0.000000 -0.000032 0.000005 -0.000000 0.000000 0.000000 37 H 0.000000 0.000088 0.000204 0.000001 -0.000000 0.000000 38 H 0.000011 0.001185 0.001883 -0.000135 -0.000000 0.000000 39 H -0.000002 -0.000017 -0.000263 -0.000019 -0.000000 0.000000 40 H -0.000559 0.001037 0.012024 -0.000082 -0.000001 -0.000000 41 H 0.005257 -0.015182 -0.014407 0.000632 -0.000056 -0.000001 42 H 0.002969 0.022573 0.053762 -0.004286 -0.000016 -0.000001 43 H -0.000197 -0.000016 -0.000118 -0.000253 -0.000004 -0.000000 25 26 27 28 29 30 1 C 0.000857 -4.556917 1.538229 -0.542866 0.004905 -0.005503 2 C 0.003495 -1.900406 -0.441402 0.131015 0.000811 0.000247 3 O 0.000399 -0.051267 -0.087002 0.013779 0.000002 -0.000194 4 C 0.000772 0.616828 -0.722352 0.110297 -0.000022 -0.000274 5 C 0.000858 -0.085681 -0.133861 -0.022564 0.000032 0.000193 6 C 0.000109 -0.060254 0.001313 -0.001202 0.000003 0.000009 7 C -0.000048 -0.012305 0.003182 -0.000197 0.000000 0.000001 8 C 0.000100 -0.002246 -0.106069 -0.000692 -0.000003 0.000011 9 C -0.001131 -0.302228 0.141961 0.017458 -0.000023 0.000128 10 H -0.000002 -0.000829 0.002838 -0.000100 0.000000 -0.000000 11 H -0.000000 -0.000196 0.000012 -0.000008 0.000000 0.000000 12 H 0.000000 -0.000114 -0.000008 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000064 -0.000003 -0.000002 0.000000 0.000000 14 H -0.000002 -0.008099 0.001508 -0.000245 0.000000 -0.000000 15 C 0.012941 1.354670 0.021487 -0.064234 -0.000664 0.000847 16 C -0.081682 -0.545917 0.056014 -0.058778 0.000155 -0.000835 17 H -0.005576 -0.012663 0.001176 0.000077 -0.000000 0.000001 18 C 0.462105 0.179710 -0.007495 0.009084 0.000006 0.000123 19 C -0.085051 -0.038637 0.003140 -0.001243 0.000009 -0.000119 20 C 0.024555 0.142464 0.016809 0.054838 0.000012 0.000222 21 C -0.017533 0.476009 -0.205364 0.048951 -0.000119 -0.000451 22 H 0.000175 -0.016309 0.000877 0.000547 -0.000000 0.000002 23 H -0.000543 -0.001900 0.000140 -0.000016 -0.000000 -0.000000 24 H -0.006623 -0.000336 -0.000058 0.000003 0.000000 0.000000 25 H 0.638857 -0.000144 0.000049 -0.000016 0.000000 -0.000000 26 C -0.000144 15.309116 -4.360481 -0.333223 0.064297 0.017280 27 C 0.000049 -4.360481 11.941277 -1.398786 -0.125436 -0.095662 28 C -0.000016 -0.333223 -1.398786 7.711903 0.430857 0.451744 29 H 0.000000 0.064297 -0.125436 0.430857 0.589749 -0.028937 30 H -0.000000 0.017280 -0.095662 0.451744 -0.028937 0.553790 31 H 0.000000 0.001032 0.017409 0.357145 -0.029258 -0.030004 32 O 0.000000 0.144174 0.255581 -0.165120 -0.006631 0.010867 33 C 0.000002 0.572225 -0.651956 -0.035567 -0.003869 0.002920 34 C -0.000000 -0.712177 0.032440 -0.156599 0.006613 -0.003502 35 O 0.000000 -0.295666 0.591232 -0.214042 -0.006719 -0.005879 36 H -0.000000 0.081970 -0.030637 -0.013209 -0.000125 -0.000023 37 H -0.000000 -0.021169 -0.042004 0.065128 0.001012 0.000348 38 H -0.000000 0.129397 -0.054900 -0.025938 -0.000069 0.000103 39 H -0.000000 -0.035913 0.003512 0.012895 0.000082 -0.000015 40 H -0.000000 0.425209 -0.064537 -0.021558 -0.000201 0.000739 41 H -0.000011 0.444158 -0.151175 0.024642 0.000133 0.000781 42 H -0.000001 -0.113824 0.001783 -0.002699 -0.000002 -0.000020 43 H -0.000001 -0.051356 -0.015783 0.007370 -0.000001 0.000028 31 32 33 34 35 36 1 C -0.007024 -0.071244 -0.006466 0.306707 0.081823 -0.021956 2 C -0.002768 -0.002417 -0.039285 0.045193 0.016625 -0.005031 3 O 0.000003 -0.000522 -0.001852 -0.001623 -0.000119 0.000021 4 C 0.000142 -0.000851 0.063365 -0.102191 -0.001915 0.000888 5 C -0.000065 -0.001920 0.021006 -0.009923 0.006026 0.000776 6 C -0.000004 -0.000038 0.005404 -0.001467 0.001129 -0.000023 7 C 0.000001 -0.000136 -0.000702 0.000681 -0.000140 0.000021 8 C 0.000011 -0.000641 0.028637 -0.025759 -0.000894 0.000398 9 C 0.000062 -0.011865 -0.016087 -0.002807 -0.008679 -0.000629 10 H -0.000000 0.000195 -0.000013 0.000747 0.000079 -0.000002 11 H 0.000000 -0.000001 -0.000009 0.000023 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000001 0.000001 0.000000 0.000000 13 H -0.000000 -0.000000 0.000003 0.000002 -0.000000 -0.000000 14 H 0.000000 0.000002 -0.000030 0.000190 0.000016 0.000000 15 C -0.000635 0.028806 -0.105176 0.103535 0.008352 0.000125 16 C 0.000021 0.000895 0.005037 0.005416 0.005275 -0.000017 17 H -0.000000 -0.000007 0.000044 -0.000053 -0.000005 -0.000000 18 C -0.000194 0.001428 -0.000402 0.000603 0.000116 -0.000002 19 C 0.000064 -0.000296 -0.000309 0.000247 0.000046 -0.000000 20 C -0.000369 -0.001886 -0.009102 -0.002341 -0.000898 -0.000032 21 C 0.001813 0.002774 -0.004931 -0.009521 -0.004807 0.000005 22 H -0.000016 -0.000159 0.002828 -0.001346 -0.000023 -0.000000 23 H 0.000000 0.000006 -0.000011 -0.000004 -0.000000 0.000000 24 H -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000002 -0.000000 0.000000 -0.000000 26 C 0.001032 0.144174 0.572225 -0.712177 -0.295666 0.081970 27 C 0.017409 0.255581 -0.651956 0.032440 0.591232 -0.030637 28 C 0.357145 -0.165120 -0.035567 -0.156599 -0.214042 -0.013209 29 H -0.029258 -0.006631 -0.003869 0.006613 -0.006719 -0.000125 30 H -0.030004 0.010867 0.002920 -0.003502 -0.005879 -0.000023 31 H 0.555926 -0.002466 0.000326 -0.000035 0.010856 0.000076 32 O -0.002466 8.085849 0.276314 -0.112171 -0.024799 0.009655 33 C 0.000326 0.276314 5.531948 -0.315317 -0.103682 -0.023707 34 C -0.000035 -0.112171 -0.315317 5.851289 0.283835 0.387576 35 O 0.010856 -0.024799 -0.103682 0.283835 8.056153 -0.039922 36 H 0.000076 0.009655 -0.023707 0.387576 -0.039922 0.617066 37 H -0.000434 -0.004909 -0.050202 0.422761 -0.086745 -0.059452 38 H 0.000062 -0.045321 0.487677 -0.103657 -0.010555 -0.004306 39 H -0.000082 -0.045977 0.330759 0.036847 0.011438 0.004262 40 H 0.000217 0.009613 -0.012158 0.016122 -0.000052 -0.000150 41 H -0.000060 -0.011486 0.004858 -0.005673 0.008024 0.000008 42 H 0.000041 0.007452 -0.021493 0.014633 -0.001597 -0.000109 43 H 0.000015 -0.004283 -0.004397 -0.012409 -0.001506 0.000730 37 38 39 40 41 42 1 C 0.011751 -0.033420 0.016115 -0.126489 -0.048066 0.248432 2 C 0.002281 -0.026497 0.001955 0.033184 -0.013011 -0.034670 3 O 0.000020 0.000056 0.000008 -0.002410 0.009728 0.015322 4 C 0.001171 0.000297 -0.000441 0.008354 0.033694 -0.087383 5 C 0.000158 0.004458 -0.000178 -0.011546 0.009527 -0.012494 6 C 0.000021 0.000068 -0.000039 -0.002322 0.000192 -0.020964 7 C -0.000001 0.000519 0.000003 0.000036 -0.000217 0.004130 8 C -0.000047 -0.000195 -0.000347 -0.001259 0.002080 0.003986 9 C -0.000113 0.001148 -0.000569 0.003571 -0.017476 0.101367 10 H -0.000000 -0.000115 0.000006 -0.000016 0.000030 -0.002405 11 H -0.000000 0.000001 0.000000 -0.000000 -0.000000 -0.000062 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000001 0.000000 -0.000024 0.000011 -0.000187 15 C -0.000380 -0.003845 0.002441 0.096671 -0.013328 0.128451 16 C -0.000003 -0.000066 0.000002 -0.021311 0.061977 -0.009218 17 H 0.000000 0.000000 -0.000000 -0.000201 -0.000303 -0.000170 18 C -0.000004 -0.000173 0.000013 0.002327 -0.013007 -0.006336 19 C 0.000000 0.000011 -0.000002 -0.000559 0.005257 0.002969 20 C 0.000088 0.001185 -0.000017 0.001037 -0.015182 0.022573 21 C 0.000204 0.001883 -0.000263 0.012024 -0.014407 0.053762 22 H 0.000001 -0.000135 -0.000019 -0.000082 0.000632 -0.004286 23 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000056 -0.000016 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000001 25 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000011 -0.000001 26 C -0.021169 0.129397 -0.035913 0.425209 0.444158 -0.113824 27 C -0.042004 -0.054900 0.003512 -0.064537 -0.151175 0.001783 28 C 0.065128 -0.025938 0.012895 -0.021558 0.024642 -0.002699 29 H 0.001012 -0.000069 0.000082 -0.000201 0.000133 -0.000002 30 H 0.000348 0.000103 -0.000015 0.000739 0.000781 -0.000020 31 H -0.000434 0.000062 -0.000082 0.000217 -0.000060 0.000041 32 O -0.004909 -0.045321 -0.045977 0.009613 -0.011486 0.007452 33 C -0.050202 0.487677 0.330759 -0.012158 0.004858 -0.021493 34 C 0.422761 -0.103657 0.036847 0.016122 -0.005673 0.014633 35 O -0.086745 -0.010555 0.011438 -0.000052 0.008024 -0.001597 36 H -0.059452 -0.004306 0.004262 -0.000150 0.000008 -0.000109 37 H 0.683992 0.007354 -0.010026 0.000038 0.000135 0.000046 38 H 0.007354 0.617093 -0.056884 -0.000136 -0.000222 0.001313 39 H -0.010026 -0.056884 0.647277 0.000093 0.000012 0.000405 40 H 0.000038 -0.000136 0.000093 0.524944 -0.040408 0.010097 41 H 0.000135 -0.000222 0.000012 -0.040408 0.620182 -0.007603 42 H 0.000046 0.001313 0.000405 0.010097 -0.007603 0.696430 43 H 0.000073 -0.001172 0.000109 -0.005817 0.009611 -0.048160 43 1 C 0.317630 2 C 0.016053 3 O -0.000292 4 C 0.074280 5 C 0.006677 6 C -0.002442 7 C -0.000812 8 C 0.013698 9 C -0.023298 10 H 0.000525 11 H -0.000008 12 H -0.000002 13 H 0.000006 14 H -0.000087 15 C 0.027420 16 C 0.007015 17 H -0.000138 18 C 0.002212 19 C -0.000197 20 C -0.000016 21 C -0.000118 22 H -0.000253 23 H -0.000004 24 H -0.000000 25 H -0.000001 26 C -0.051356 27 C -0.015783 28 C 0.007370 29 H -0.000001 30 H 0.000028 31 H 0.000015 32 O -0.004283 33 C -0.004397 34 C -0.012409 35 O -0.001506 36 H 0.000730 37 H 0.000073 38 H -0.001172 39 H 0.000109 40 H -0.005817 41 H 0.009611 42 H -0.048160 43 H 0.581237 Mulliken charges: 1 1 C 0.063909 2 C 0.051616 3 O -0.788175 4 C 0.765308 5 C 0.022287 6 C -0.265107 7 C -0.133355 8 C -0.308949 9 C -0.597540 10 H 0.065324 11 H 0.048667 12 H 0.047618 13 H 0.052518 14 H 0.130382 15 C 0.709554 16 C -0.066774 17 H 0.125463 18 C -0.342600 19 C -0.110595 20 C -0.366464 21 C -0.295892 22 H 0.073638 23 H 0.050227 24 H 0.048083 25 H 0.053089 26 C -0.438216 27 C 0.063001 28 C -0.388830 29 H 0.103401 30 H 0.131033 31 H 0.128191 32 O -0.318465 33 C 0.073373 34 C 0.063117 35 O -0.272380 36 H 0.095758 37 H 0.078910 38 H 0.114982 39 H 0.082535 40 H 0.166963 41 H 0.116022 42 H 0.060511 43 H 0.107862 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232282 2 C 0.051616 3 O -0.788175 4 C 0.765308 5 C 0.152669 6 C -0.212589 7 C -0.085737 8 C -0.260282 9 C -0.532216 15 C 0.709554 16 C 0.058690 18 C -0.289510 19 C -0.062512 20 C -0.316236 21 C -0.222254 26 C -0.155232 27 C 0.063001 28 C -0.026204 32 O -0.318465 33 C 0.270890 34 C 0.237785 35 O -0.272380 APT charges: 1 1 C -0.087882 2 C 0.714559 3 O -0.961679 4 C -0.061175 5 C -0.120807 6 C 0.022585 7 C -0.098271 8 C -0.002568 9 C -0.099183 10 H 0.028946 11 H -0.020358 12 H -0.012065 13 H -0.024613 14 H 0.117579 15 C -0.050267 16 C -0.115330 17 H 0.106537 18 C 0.030260 19 C -0.097469 20 C -0.002162 21 C -0.104246 22 H 0.025055 23 H -0.017562 24 H -0.010380 25 H -0.021832 26 C -0.045828 27 C 0.899661 28 C -0.051262 29 H -0.045316 30 H -0.000625 31 H -0.005419 32 O -0.734862 33 C 0.420555 34 C 0.456338 35 O -0.749434 36 H -0.029648 37 H -0.101867 38 H -0.049239 39 H -0.052964 40 H 0.045237 41 H -0.024640 42 H -0.042999 43 H -0.025359 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.156239 2 C 0.714559 3 O -0.961679 4 C -0.061175 5 C -0.003228 6 C -0.002028 7 C -0.110336 8 C -0.022926 9 C -0.070237 15 C -0.050267 16 C -0.008793 18 C 0.008428 19 C -0.107850 20 C -0.019724 21 C -0.079191 26 C -0.025231 27 C 0.899661 28 C -0.102622 32 O -0.734862 33 C 0.318352 34 C 0.324823 35 O -0.749434 Electronic spatial extent (au): = 7424.5045 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3797 Y= 0.7426 Z= 4.9456 Tot= 6.6477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.5128 YY= -151.3528 ZZ= -150.5670 XY= -4.4141 XZ= -1.4282 YZ= 3.8660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7020 YY= 2.4581 ZZ= 3.2439 XY= -4.4141 XZ= -1.4282 YZ= 3.8660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -88.1622 YYY= 11.6730 ZZZ= 30.4749 XYY= -45.2854 XXY= 12.5726 XXZ= -4.1025 XZZ= -14.7672 YZZ= 2.6637 YYZ= -5.5925 XYZ= -10.9137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6244.2598 YYYY= -3717.4840 ZZZZ= -1181.8465 XXXY= -102.1455 XXXZ= -95.7647 YYYX= -65.0438 YYYZ= -12.1391 ZZZX= -8.8572 ZZZY= 6.0132 XXYY= -1600.7297 XXZZ= -1209.6601 YYZZ= -772.9207 XXYZ= 56.4735 YYXZ= -32.9672 ZZXY= -3.0268 N-N= 1.787423134044D+03 E-N=-5.838816230518D+03 KE= 9.586041399731D+02 Exact polarizability: 245.219 6.861 277.819 -3.190 -0.066 227.884 Approx polarizability: 326.982 6.944 392.484 -14.898 -6.265 408.580 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 --- -3.4209 -0.0006 -0.0002 0.0004 2.5521 5.1366 Low frequencies --- 24.5739 28.5606 38.2345 Diagonal vibrational polarizability: 107.6554428 40.6321312 36.3789269 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 -- 24.5571 28.5471 38.2320 Red. masses -- 4.1297 4.0303 4.1693 Frc consts -- 0.0015 0.0019 0.0036 IR Inten -- 0.5296 0.2830 1.3405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.05 -0.01 0.01 0.04 -0.01 -0.08 0.09 2 6 0.01 0.04 -0.02 -0.01 0.04 0.02 -0.02 -0.05 0.05 3 8 0.03 0.03 -0.02 -0.02 0.07 0.02 -0.06 -0.04 0.05 4 6 0.02 0.03 -0.02 0.00 0.02 0.03 -0.03 -0.03 0.02 5 6 0.14 -0.07 -0.02 0.10 -0.05 0.04 -0.01 -0.07 0.01 6 6 0.17 -0.09 -0.02 0.14 -0.08 0.05 -0.03 -0.04 -0.02 7 6 0.07 -0.01 -0.02 0.06 -0.03 0.05 -0.08 0.02 -0.03 8 6 -0.06 0.09 -0.02 -0.05 0.05 0.04 -0.10 0.07 -0.01 9 6 -0.08 0.11 -0.02 -0.08 0.08 0.03 -0.08 0.04 0.02 10 1 -0.18 0.19 -0.02 -0.17 0.14 0.03 -0.10 0.08 0.03 11 1 -0.14 0.16 -0.02 -0.12 0.10 0.04 -0.14 0.12 -0.02 12 1 0.09 -0.03 -0.02 0.08 -0.05 0.06 -0.10 0.05 -0.05 13 1 0.27 -0.17 -0.02 0.22 -0.14 0.05 -0.02 -0.07 -0.03 14 1 0.20 -0.12 -0.02 0.15 -0.08 0.04 0.01 -0.11 0.01 15 6 -0.02 0.03 0.00 0.00 0.02 -0.02 0.03 -0.04 0.02 16 6 -0.08 -0.02 0.00 -0.10 -0.01 -0.07 -0.05 -0.05 -0.03 17 1 -0.10 -0.05 -0.01 -0.18 -0.01 -0.08 -0.15 -0.07 -0.04 18 6 -0.11 -0.03 0.02 -0.11 -0.03 -0.11 0.00 -0.04 -0.06 19 6 -0.08 0.02 0.04 -0.01 -0.01 -0.09 0.14 -0.01 -0.03 20 6 -0.02 0.08 0.05 0.09 0.02 -0.03 0.22 0.00 0.03 21 6 0.01 0.08 0.02 0.10 0.04 0.00 0.16 -0.01 0.05 22 1 0.06 0.13 0.02 0.18 0.06 0.05 0.22 -0.00 0.09 23 1 0.01 0.12 0.06 0.17 0.04 -0.01 0.33 0.03 0.05 24 1 -0.10 0.02 0.06 -0.02 -0.02 -0.12 0.19 0.00 -0.04 25 1 -0.16 -0.07 0.02 -0.20 -0.05 -0.16 -0.06 -0.05 -0.10 26 6 0.01 0.05 -0.08 0.01 -0.03 0.06 -0.03 -0.04 0.05 27 6 0.01 -0.01 -0.04 0.00 -0.04 0.05 -0.03 0.04 -0.03 28 6 0.02 0.02 -0.12 0.03 -0.12 0.15 -0.07 0.12 -0.14 29 1 0.02 -0.02 -0.07 0.03 -0.12 0.11 -0.06 0.17 -0.17 30 1 0.00 0.12 -0.13 0.04 -0.22 0.16 -0.02 0.17 -0.14 31 1 0.05 -0.02 -0.20 0.06 -0.06 0.24 -0.15 0.08 -0.18 32 8 0.03 -0.13 -0.02 0.00 0.08 0.04 -0.12 -0.01 -0.04 33 6 -0.01 -0.17 0.10 -0.04 0.10 -0.09 -0.01 -0.01 0.01 34 6 -0.04 -0.08 0.15 -0.06 -0.03 -0.13 0.11 0.11 -0.00 35 8 -0.02 0.03 0.08 -0.04 -0.10 -0.07 0.08 0.08 -0.00 36 1 -0.08 -0.05 0.24 -0.09 -0.04 -0.23 0.23 0.09 0.05 37 1 -0.04 -0.11 0.15 -0.05 -0.07 -0.12 0.10 0.22 -0.06 38 1 -0.03 -0.16 0.13 -0.05 0.15 -0.14 0.03 -0.10 0.09 39 1 -0.01 -0.26 0.11 -0.03 0.16 -0.09 -0.05 0.02 -0.02 40 1 -0.01 0.10 -0.08 0.01 -0.05 0.06 0.03 -0.04 0.05 41 1 0.04 0.03 -0.13 0.03 -0.01 0.09 -0.09 -0.05 0.06 42 1 -0.02 0.03 -0.05 0.01 0.01 0.04 0.00 -0.14 0.09 43 1 0.00 0.05 -0.04 -0.03 -0.00 0.04 -0.01 -0.06 0.15 4 5 6 A A A Frequencies -- 43.0068 49.1813 72.9925 Red. masses -- 4.6757 4.0621 3.6298 Frc consts -- 0.0051 0.0058 0.0114 IR Inten -- 0.1723 0.8324 8.3112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.03 0.09 -0.06 0.01 -0.01 2 6 -0.06 0.00 -0.01 -0.01 0.03 0.06 -0.05 0.04 -0.00 3 8 -0.07 0.00 -0.01 -0.05 0.04 0.06 -0.05 0.05 -0.00 4 6 -0.03 -0.02 -0.01 0.03 0.02 0.02 -0.04 0.03 0.01 5 6 0.06 -0.10 -0.01 -0.06 0.06 -0.01 -0.05 0.04 0.01 6 6 0.14 -0.16 -0.00 -0.01 0.03 -0.05 0.01 -0.01 0.02 7 6 0.12 -0.15 -0.00 0.14 -0.04 -0.06 0.08 -0.07 0.02 8 6 0.01 -0.07 -0.00 0.23 -0.07 -0.03 0.08 -0.08 0.02 9 6 -0.06 -0.01 -0.01 0.16 -0.04 0.01 0.02 -0.02 0.01 10 1 -0.14 0.04 -0.01 0.23 -0.06 0.03 0.02 -0.03 0.01 11 1 -0.01 -0.06 -0.00 0.34 -0.13 -0.04 0.14 -0.13 0.02 12 1 0.18 -0.21 0.00 0.19 -0.07 -0.09 0.14 -0.12 0.02 13 1 0.22 -0.23 0.00 -0.08 0.05 -0.07 0.01 -0.00 0.02 14 1 0.07 -0.10 -0.01 -0.16 0.10 0.00 -0.09 0.08 0.01 15 6 -0.02 0.02 -0.01 -0.00 0.03 0.04 -0.04 0.05 0.00 16 6 0.13 0.11 0.02 -0.06 0.01 0.00 -0.06 0.03 -0.00 17 1 0.17 0.14 0.03 -0.11 0.00 -0.00 -0.09 0.01 -0.01 18 6 0.23 0.16 0.03 -0.07 -0.00 -0.02 -0.04 0.05 0.01 19 6 0.19 0.12 0.01 -0.01 0.01 -0.01 -0.00 0.08 0.03 20 6 0.03 0.01 -0.03 0.06 0.03 0.03 0.01 0.09 0.03 21 6 -0.07 -0.03 -0.04 0.06 0.04 0.05 -0.01 0.07 0.02 22 1 -0.18 -0.10 -0.07 0.10 0.05 0.07 -0.00 0.08 0.02 23 1 -0.01 -0.03 -0.05 0.11 0.04 0.04 0.04 0.11 0.04 24 1 0.27 0.16 0.02 -0.01 0.00 -0.02 0.02 0.09 0.04 25 1 0.36 0.24 0.06 -0.12 -0.02 -0.04 -0.06 0.03 0.01 26 6 -0.07 0.01 0.01 0.02 0.02 0.07 -0.03 -0.03 0.00 27 6 -0.06 0.02 0.01 -0.00 -0.00 -0.02 -0.04 -0.07 -0.02 28 6 -0.07 0.02 0.01 0.04 -0.00 -0.11 0.00 -0.11 -0.03 29 1 -0.07 0.03 0.01 0.02 -0.02 -0.17 -0.01 -0.15 -0.02 30 1 -0.07 0.02 0.01 0.12 0.03 -0.11 0.00 -0.08 -0.04 31 1 -0.08 0.02 0.01 0.02 -0.01 -0.12 0.05 -0.11 -0.05 32 8 -0.06 0.02 0.01 -0.10 -0.04 -0.03 -0.08 -0.07 -0.04 33 6 -0.08 0.02 0.01 -0.21 -0.06 -0.01 0.20 -0.03 -0.03 34 6 -0.08 0.01 0.00 -0.13 -0.07 -0.05 0.21 0.08 0.02 35 8 -0.06 0.02 0.01 0.02 0.01 -0.01 -0.08 -0.09 -0.04 36 1 -0.10 0.01 0.01 -0.19 -0.05 -0.00 0.44 0.03 -0.02 37 1 -0.08 -0.01 -0.01 -0.12 -0.14 -0.15 0.17 0.34 0.12 38 1 -0.09 0.03 0.01 -0.25 -0.01 0.08 0.31 -0.21 -0.09 39 1 -0.09 0.01 0.00 -0.28 -0.11 -0.06 0.27 0.09 0.02 40 1 -0.07 0.01 0.01 0.08 0.00 0.08 -0.01 -0.04 0.00 41 1 -0.07 0.01 0.00 0.01 0.02 0.09 0.01 -0.01 0.02 42 1 -0.05 -0.00 0.00 0.01 0.01 0.09 -0.05 0.02 -0.01 43 1 -0.05 0.00 0.01 -0.01 0.03 0.11 -0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 78.3531 122.5232 153.8699 Red. masses -- 4.0909 3.4828 4.1529 Frc consts -- 0.0148 0.0308 0.0579 IR Inten -- 2.2323 2.1619 4.9940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.11 0.00 -0.01 -0.07 -0.07 -0.13 -0.00 2 6 -0.00 -0.03 -0.07 -0.00 0.01 -0.09 -0.04 0.02 0.05 3 8 0.05 -0.02 -0.07 0.00 0.01 -0.09 -0.00 0.01 0.05 4 6 -0.01 -0.04 -0.02 -0.02 0.01 -0.06 -0.12 0.09 0.05 5 6 -0.04 0.03 0.02 0.01 0.04 -0.02 -0.13 0.06 0.02 6 6 -0.05 0.03 0.07 0.02 0.02 0.05 -0.01 -0.02 -0.02 7 6 -0.02 -0.06 0.09 -0.00 -0.04 0.07 0.11 -0.07 -0.04 8 6 0.01 -0.14 0.05 -0.04 -0.07 0.02 0.06 0.01 -0.01 9 6 0.01 -0.12 -0.00 -0.05 -0.04 -0.04 -0.07 0.10 0.04 10 1 0.04 -0.17 -0.03 -0.07 -0.06 -0.07 -0.09 0.15 0.06 11 1 0.03 -0.21 0.06 -0.06 -0.12 0.03 0.14 -0.00 -0.01 12 1 -0.03 -0.07 0.13 0.01 -0.07 0.11 0.24 -0.16 -0.07 13 1 -0.08 0.09 0.10 0.04 0.04 0.08 0.01 -0.07 -0.05 14 1 -0.05 0.09 0.01 0.03 0.09 -0.03 -0.18 0.05 0.03 15 6 -0.02 -0.03 -0.04 -0.00 0.03 -0.07 0.04 0.05 0.06 16 6 -0.10 -0.09 -0.03 -0.01 -0.01 -0.03 0.03 0.07 0.04 17 1 -0.18 -0.16 -0.07 0.01 -0.05 -0.05 0.04 0.10 0.05 18 6 -0.03 -0.05 0.02 -0.02 0.00 0.02 -0.02 0.03 -0.01 19 6 0.12 0.08 0.09 -0.03 0.06 0.04 -0.07 -0.03 -0.04 20 6 0.17 0.13 0.08 -0.04 0.10 0.00 -0.01 -0.02 0.00 21 6 0.09 0.07 0.01 -0.02 0.08 -0.05 0.05 0.02 0.05 22 1 0.12 0.11 0.01 -0.04 0.11 -0.09 0.08 0.02 0.08 23 1 0.28 0.22 0.13 -0.05 0.14 0.01 -0.03 -0.06 -0.01 24 1 0.19 0.13 0.14 -0.04 0.07 0.08 -0.13 -0.07 -0.08 25 1 -0.08 -0.10 0.03 -0.02 -0.03 0.05 -0.05 0.03 -0.04 26 6 -0.04 0.05 -0.14 0.03 -0.15 0.14 -0.02 -0.12 -0.12 27 6 -0.01 0.04 -0.03 0.04 -0.04 0.06 0.02 -0.03 -0.05 28 6 -0.05 0.04 0.05 -0.04 0.05 0.01 -0.16 0.09 0.05 29 1 -0.04 0.05 0.11 -0.02 0.13 0.00 -0.11 0.24 0.10 30 1 -0.13 0.01 0.05 -0.03 0.06 0.01 -0.26 0.03 0.04 31 1 -0.03 0.05 0.06 -0.13 0.02 0.00 -0.27 0.07 0.07 32 8 0.11 0.05 -0.01 -0.02 -0.02 0.05 0.18 -0.00 -0.02 33 6 0.01 0.03 -0.01 -0.10 -0.03 0.04 0.06 -0.02 -0.03 34 6 -0.11 -0.03 0.03 0.08 -0.01 -0.04 0.01 -0.07 -0.03 35 8 -0.06 0.04 0.00 0.20 -0.01 0.04 0.12 0.01 -0.02 36 1 -0.23 -0.01 0.01 0.12 -0.01 -0.01 -0.11 -0.05 -0.03 37 1 -0.09 -0.15 0.07 0.08 0.01 -0.20 0.03 -0.20 -0.04 38 1 -0.02 0.11 -0.07 -0.15 -0.01 0.20 0.03 0.06 -0.04 39 1 0.05 -0.02 0.03 -0.24 -0.05 -0.06 0.06 -0.06 -0.03 40 1 -0.10 0.12 -0.14 0.04 -0.39 0.15 -0.02 -0.03 -0.12 41 1 -0.03 0.02 -0.22 0.01 -0.07 0.38 -0.05 -0.15 -0.19 42 1 -0.04 -0.03 -0.11 0.05 0.17 -0.07 -0.12 -0.23 -0.00 43 1 0.03 0.01 -0.09 -0.08 -0.08 -0.23 -0.12 -0.12 0.09 10 11 12 A A A Frequencies -- 184.0558 205.2718 221.5034 Red. masses -- 5.8056 4.0764 1.3046 Frc consts -- 0.1159 0.1012 0.0377 IR Inten -- 1.9070 6.4343 0.4537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.12 0.04 0.00 0.11 0.00 -0.03 0.02 2 6 -0.09 0.02 0.06 -0.01 0.01 -0.02 0.00 -0.00 -0.01 3 8 -0.19 0.08 0.05 -0.13 -0.09 -0.01 -0.01 0.02 -0.01 4 6 -0.00 -0.09 0.03 -0.08 0.03 -0.13 0.00 -0.00 -0.00 5 6 -0.02 -0.12 0.00 -0.06 0.07 -0.08 0.00 0.00 -0.00 6 6 -0.06 -0.08 -0.03 -0.01 -0.00 0.03 0.00 0.00 -0.00 7 6 -0.10 -0.02 -0.04 -0.00 -0.13 0.06 0.00 0.00 -0.00 8 6 -0.05 -0.02 -0.01 -0.10 -0.12 -0.01 0.00 0.00 -0.00 9 6 0.01 -0.07 0.02 -0.15 -0.03 -0.10 0.00 -0.00 -0.00 10 1 0.03 -0.08 0.04 -0.22 -0.05 -0.16 0.00 -0.00 0.00 11 1 -0.06 0.03 -0.02 -0.13 -0.20 0.01 -0.00 0.00 -0.00 12 1 -0.16 0.04 -0.06 0.06 -0.21 0.12 -0.00 0.00 -0.00 13 1 -0.08 -0.08 -0.05 0.05 0.03 0.09 0.00 0.00 -0.00 14 1 -0.04 -0.15 0.02 -0.03 0.15 -0.10 0.00 0.00 -0.00 15 6 -0.17 -0.02 -0.00 0.10 0.05 0.03 0.01 -0.00 -0.02 16 6 -0.17 0.02 -0.03 0.11 0.05 0.04 0.01 -0.01 -0.01 17 1 -0.22 0.02 -0.03 0.14 0.04 0.04 0.02 -0.02 -0.01 18 6 -0.03 0.09 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 19 6 0.07 0.12 0.02 -0.09 -0.05 -0.01 -0.01 0.00 0.01 20 6 -0.03 0.04 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 21 6 -0.17 -0.03 -0.01 0.12 0.06 0.04 0.00 0.01 -0.02 22 1 -0.22 -0.07 -0.02 0.16 0.08 0.05 -0.00 0.02 -0.02 23 1 0.02 0.03 0.01 -0.04 -0.00 0.00 -0.02 0.02 0.00 24 1 0.22 0.19 0.04 -0.22 -0.12 -0.04 -0.01 0.00 0.02 25 1 0.01 0.13 -0.01 -0.04 -0.04 0.01 0.01 -0.02 0.02 26 6 0.10 0.04 -0.01 0.05 0.08 0.03 -0.01 0.03 -0.07 27 6 0.14 0.01 -0.03 0.05 0.04 0.01 0.00 0.00 -0.01 28 6 0.16 0.01 -0.04 0.16 -0.02 -0.06 0.01 -0.04 0.06 29 1 0.14 -0.00 -0.10 0.11 -0.09 -0.18 -0.02 0.16 -0.33 30 1 0.21 -0.02 -0.03 0.29 -0.05 -0.04 0.28 -0.43 0.14 31 1 0.14 0.02 -0.01 0.17 0.01 -0.01 -0.24 0.12 0.45 32 8 0.20 0.01 -0.02 0.00 0.03 0.00 0.00 -0.01 -0.01 33 6 0.08 -0.01 -0.03 0.04 0.04 -0.00 -0.07 -0.04 0.03 34 6 0.04 -0.08 -0.04 -0.04 -0.00 0.02 0.05 0.04 -0.00 35 8 0.18 0.02 -0.01 -0.00 0.03 0.01 0.01 0.00 0.00 36 1 -0.10 -0.05 -0.03 -0.13 0.01 0.01 0.18 0.03 0.04 37 1 0.06 -0.23 -0.06 -0.03 -0.09 0.06 0.04 0.17 -0.06 38 1 0.04 0.08 -0.03 0.06 0.04 -0.09 -0.11 -0.03 0.18 39 1 0.07 -0.06 -0.03 0.11 0.06 0.04 -0.18 -0.09 -0.04 40 1 0.17 0.14 -0.01 0.09 0.16 0.03 -0.04 0.18 -0.08 41 1 0.13 0.03 -0.08 0.04 0.05 -0.05 0.01 -0.01 -0.22 42 1 -0.01 -0.05 0.11 0.10 -0.11 0.10 -0.00 -0.12 0.02 43 1 -0.01 0.07 0.19 0.05 0.04 0.23 0.01 0.01 0.11 13 14 15 A A A Frequencies -- 222.4206 233.8756 254.6180 Red. masses -- 1.8405 2.1291 4.3097 Frc consts -- 0.0536 0.0686 0.1646 IR Inten -- 2.6566 3.8096 1.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.05 0.01 -0.10 0.11 -0.03 0.03 -0.03 2 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 3 8 -0.04 0.05 -0.01 -0.10 0.09 -0.00 -0.02 -0.07 0.02 4 6 0.03 -0.01 0.01 0.03 -0.02 0.01 0.08 -0.09 -0.03 5 6 0.04 -0.01 0.01 0.04 -0.02 0.01 0.14 -0.13 -0.03 6 6 0.02 0.01 0.01 0.01 -0.00 0.01 0.01 -0.03 0.00 7 6 -0.01 0.04 0.01 -0.02 0.03 0.00 -0.15 0.06 0.01 8 6 0.01 0.02 0.01 0.01 0.01 0.00 -0.01 -0.07 -0.00 9 6 0.04 -0.01 0.01 0.04 -0.02 0.01 0.13 -0.17 -0.03 10 1 0.06 -0.02 0.01 0.06 -0.03 0.01 0.20 -0.25 -0.05 11 1 0.00 0.03 0.01 -0.01 0.02 0.00 -0.05 -0.06 0.00 12 1 -0.04 0.06 0.00 -0.06 0.06 0.00 -0.33 0.19 0.03 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 14 1 0.05 -0.01 0.01 0.03 -0.02 0.01 0.20 -0.15 -0.03 15 6 0.02 -0.00 -0.05 0.05 -0.00 -0.08 0.03 0.10 0.10 16 6 0.03 -0.03 -0.03 0.07 -0.04 -0.03 0.05 0.18 0.06 17 1 0.06 -0.06 -0.03 0.13 -0.10 -0.05 0.03 0.27 0.09 18 6 0.01 -0.02 0.02 0.02 -0.04 0.04 -0.04 0.13 -0.05 19 6 -0.02 0.01 0.03 -0.05 0.00 0.05 -0.11 0.03 -0.09 20 6 -0.02 0.04 -0.00 -0.04 0.06 -0.00 0.02 0.04 0.01 21 6 -0.00 0.03 -0.05 0.03 0.05 -0.07 0.09 0.11 0.11 22 1 -0.01 0.05 -0.07 0.03 0.10 -0.11 0.15 0.10 0.16 23 1 -0.05 0.07 0.00 -0.08 0.11 0.01 0.03 -0.03 -0.01 24 1 -0.03 0.01 0.06 -0.10 -0.01 0.09 -0.24 -0.06 -0.19 25 1 0.02 -0.05 0.05 0.03 -0.09 0.09 -0.09 0.14 -0.10 26 6 -0.01 -0.04 0.05 -0.01 -0.00 -0.04 -0.01 -0.02 -0.03 27 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 28 6 -0.06 0.04 -0.04 -0.03 -0.00 0.03 -0.11 0.02 0.03 29 1 -0.07 0.25 -0.37 -0.00 -0.16 0.39 -0.07 0.13 0.05 30 1 0.19 -0.18 0.01 -0.33 0.28 -0.04 -0.15 -0.04 0.04 31 1 -0.34 0.10 0.19 0.20 -0.10 -0.27 -0.18 0.03 0.07 32 8 -0.06 -0.01 -0.00 0.02 0.00 -0.00 0.02 -0.02 -0.02 33 6 0.12 0.03 -0.04 -0.04 -0.01 -0.00 -0.00 -0.03 -0.01 34 6 -0.07 -0.07 0.03 0.02 0.02 -0.02 0.02 -0.01 -0.01 35 8 0.00 0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.02 36 1 -0.28 -0.04 -0.02 0.10 0.01 -0.02 0.05 -0.02 -0.00 37 1 -0.05 -0.28 0.12 0.01 0.10 -0.05 0.01 0.02 -0.02 38 1 0.20 -0.02 -0.28 -0.07 0.01 0.07 -0.01 -0.03 0.02 39 1 0.30 0.13 0.09 -0.10 -0.03 -0.04 -0.02 -0.05 -0.02 40 1 0.02 -0.07 0.06 -0.01 0.16 -0.04 -0.01 -0.03 -0.03 41 1 -0.06 -0.04 0.09 -0.03 -0.06 -0.19 0.01 -0.00 -0.01 42 1 0.04 -0.07 0.05 0.03 -0.29 0.11 -0.06 0.06 -0.02 43 1 -0.01 -0.04 0.08 0.01 -0.04 0.30 -0.03 0.01 -0.07 16 17 18 A A A Frequencies -- 272.9393 332.5180 349.1795 Red. masses -- 4.4695 3.2140 5.7273 Frc consts -- 0.1962 0.2094 0.4114 IR Inten -- 5.6786 4.2526 6.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.07 -0.04 0.12 -0.05 -0.02 0.17 -0.06 2 6 0.02 -0.04 0.02 -0.05 0.03 0.00 -0.01 0.13 -0.02 3 8 0.13 0.06 -0.00 -0.17 0.08 0.01 0.02 0.34 -0.02 4 6 -0.07 -0.08 0.16 -0.00 -0.00 0.02 -0.01 0.00 -0.03 5 6 -0.15 -0.16 0.08 -0.00 -0.00 0.02 -0.02 -0.02 -0.06 6 6 -0.14 -0.15 -0.06 0.00 -0.01 0.01 -0.02 -0.04 -0.05 7 6 -0.05 -0.09 -0.09 0.00 0.01 0.00 -0.06 -0.07 -0.04 8 6 0.00 -0.01 0.01 0.01 0.01 0.01 -0.06 -0.06 -0.03 9 6 -0.04 -0.03 0.15 0.01 0.00 0.02 -0.04 -0.06 -0.03 10 1 -0.00 0.04 0.22 0.02 0.01 0.03 -0.06 -0.09 -0.06 11 1 0.08 0.08 -0.02 0.00 0.03 0.01 -0.06 -0.05 -0.04 12 1 -0.02 -0.08 -0.19 -0.01 0.02 -0.01 -0.07 -0.06 -0.02 13 1 -0.18 -0.20 -0.13 0.00 -0.01 -0.00 -0.01 -0.03 -0.03 14 1 -0.25 -0.28 0.13 -0.02 0.01 0.02 -0.07 -0.03 -0.04 15 6 0.06 0.03 -0.08 0.02 -0.02 -0.02 -0.00 -0.01 0.04 16 6 0.11 0.04 -0.05 0.07 -0.05 0.02 0.05 -0.02 0.09 17 1 0.17 0.04 -0.04 0.13 -0.09 0.01 0.14 -0.03 0.09 18 6 0.01 0.01 -0.02 0.04 -0.07 0.04 0.02 -0.07 0.06 19 6 -0.10 0.03 -0.02 -0.00 -0.09 0.03 0.02 -0.14 0.03 20 6 -0.01 0.11 -0.03 0.04 -0.04 0.01 0.07 -0.10 0.05 21 6 0.07 0.12 -0.06 0.07 -0.02 -0.01 0.07 -0.08 0.06 22 1 0.10 0.19 -0.09 0.08 -0.00 -0.01 0.09 -0.11 0.11 23 1 -0.03 0.14 -0.02 0.02 -0.00 0.02 0.09 -0.08 0.06 24 1 -0.21 -0.02 -0.01 -0.06 -0.11 0.02 -0.02 -0.17 -0.00 25 1 0.00 -0.04 0.02 0.04 -0.07 0.04 0.01 -0.04 0.03 26 6 0.01 0.00 0.02 0.01 -0.02 0.08 0.02 0.11 -0.05 27 6 0.01 0.03 0.01 0.00 0.02 -0.05 0.00 -0.02 0.01 28 6 0.11 -0.03 -0.03 -0.03 0.04 -0.04 -0.06 -0.01 0.11 29 1 0.07 -0.11 -0.12 -0.02 0.15 -0.16 -0.02 0.02 0.29 30 1 0.21 -0.03 -0.02 0.05 -0.04 -0.03 -0.25 -0.04 0.09 31 1 0.15 -0.01 -0.01 -0.15 0.05 0.04 -0.01 0.01 0.11 32 8 -0.02 0.03 0.01 0.19 0.01 -0.04 -0.16 -0.06 -0.00 33 6 -0.01 0.03 0.02 -0.01 -0.04 0.01 0.03 -0.03 -0.03 34 6 -0.02 0.03 0.03 0.01 0.02 0.01 0.02 -0.05 -0.03 35 8 -0.01 0.03 0.02 -0.14 -0.02 -0.05 0.15 0.02 0.01 36 1 -0.03 0.03 0.02 0.12 0.00 0.04 -0.09 -0.03 -0.02 37 1 -0.02 0.01 0.03 -0.01 0.16 0.04 0.04 -0.18 -0.07 38 1 -0.00 0.03 0.01 -0.09 0.06 0.15 0.10 -0.12 -0.14 39 1 0.01 0.03 0.03 -0.10 -0.17 -0.04 0.10 0.08 0.01 40 1 -0.02 -0.09 0.02 0.16 -0.34 0.10 -0.07 0.22 -0.06 41 1 -0.01 0.03 0.10 -0.03 0.09 0.42 0.16 0.10 -0.16 42 1 -0.01 0.13 -0.07 -0.10 0.36 -0.05 -0.04 0.21 -0.05 43 1 0.06 -0.02 -0.19 -0.02 0.04 -0.31 0.00 0.15 -0.12 19 20 21 A A A Frequencies -- 360.0910 378.2548 395.7759 Red. masses -- 4.7215 3.4798 2.5522 Frc consts -- 0.3607 0.2933 0.2355 IR Inten -- 4.8040 4.3902 4.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.13 0.10 0.15 0.11 0.01 -0.07 0.04 2 6 0.08 0.06 0.01 0.07 -0.02 0.05 0.02 0.00 0.01 3 8 0.24 0.19 -0.00 0.04 -0.12 0.05 0.03 0.03 0.01 4 6 0.00 0.01 -0.07 0.03 -0.02 0.01 -0.00 0.01 -0.02 5 6 -0.01 -0.00 -0.09 -0.05 0.00 -0.00 0.01 0.01 -0.02 6 6 -0.02 -0.02 -0.05 -0.05 -0.00 -0.01 0.01 -0.00 -0.01 7 6 -0.06 -0.08 -0.03 0.02 -0.07 -0.01 -0.01 -0.00 -0.00 8 6 -0.07 -0.08 -0.04 -0.03 -0.00 0.01 -0.01 -0.01 -0.01 9 6 -0.06 -0.06 -0.07 -0.06 0.02 0.02 0.00 -0.01 -0.02 10 1 -0.08 -0.10 -0.12 -0.12 0.06 0.01 0.01 -0.03 -0.03 11 1 -0.07 -0.09 -0.04 -0.04 0.02 0.00 -0.02 -0.01 -0.01 12 1 -0.06 -0.09 0.01 0.08 -0.11 -0.01 -0.02 -0.00 0.01 13 1 0.01 0.01 -0.01 -0.08 0.02 -0.00 0.02 -0.00 0.00 14 1 -0.02 -0.02 -0.07 -0.09 0.00 0.00 0.01 0.01 -0.02 15 6 -0.00 0.02 0.05 0.04 -0.00 -0.04 0.01 0.01 0.01 16 6 -0.05 0.03 0.03 -0.00 -0.02 -0.06 -0.02 0.01 0.00 17 1 -0.08 0.06 0.04 -0.03 -0.05 -0.07 -0.03 0.01 0.00 18 6 -0.04 0.03 -0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.00 19 6 0.03 0.03 0.01 0.01 0.05 0.00 0.01 0.02 0.00 20 6 -0.01 -0.02 0.02 -0.04 0.05 -0.03 -0.01 -0.00 0.00 21 6 -0.05 -0.03 0.04 -0.02 0.03 -0.06 -0.02 -0.00 0.01 22 1 -0.08 -0.08 0.06 -0.04 0.06 -0.10 -0.03 -0.01 0.00 23 1 0.00 -0.05 0.01 -0.06 0.05 -0.03 -0.01 -0.01 -0.00 24 1 0.10 0.05 -0.01 0.02 0.07 0.04 0.03 0.03 0.00 25 1 -0.06 0.04 -0.03 -0.00 -0.04 0.00 -0.02 0.01 -0.01 26 6 0.04 -0.06 0.09 0.09 0.15 0.08 0.01 -0.08 0.05 27 6 0.00 -0.01 0.02 0.03 -0.01 -0.03 -0.01 0.08 -0.13 28 6 -0.04 0.07 -0.09 -0.13 0.08 0.10 0.03 -0.07 0.12 29 1 -0.03 0.21 -0.23 -0.03 0.32 0.27 0.03 -0.22 0.30 30 1 0.09 0.15 -0.08 -0.36 0.00 0.09 -0.17 -0.30 0.12 31 1 -0.24 -0.00 -0.14 -0.26 0.08 0.14 0.30 0.08 0.29 32 8 0.12 0.03 0.03 -0.02 -0.08 -0.05 -0.02 -0.01 -0.14 33 6 -0.02 0.02 0.02 0.01 -0.10 -0.04 0.01 -0.06 -0.01 34 6 -0.01 0.02 0.00 0.02 -0.05 -0.03 -0.04 0.04 0.07 35 8 -0.17 -0.08 -0.02 -0.04 -0.04 -0.07 -0.00 0.15 -0.04 36 1 0.12 -0.01 -0.03 0.06 -0.05 0.00 -0.10 0.07 0.16 37 1 -0.03 0.18 0.05 0.01 0.00 -0.02 -0.03 -0.03 0.07 38 1 -0.08 0.08 0.10 0.02 -0.12 -0.04 0.02 -0.08 0.00 39 1 -0.09 -0.04 -0.03 0.02 -0.08 -0.04 0.05 -0.15 0.03 40 1 0.10 -0.10 0.09 0.20 0.15 0.09 0.19 -0.35 0.07 41 1 -0.05 -0.06 0.14 0.15 0.16 0.08 -0.18 -0.02 0.35 42 1 0.17 -0.29 0.13 0.13 0.18 0.11 0.03 -0.09 0.04 43 1 -0.03 -0.05 0.35 0.19 0.17 0.08 -0.03 -0.07 0.07 22 23 24 A A A Frequencies -- 416.5496 422.0243 480.7917 Red. masses -- 2.8803 2.9370 3.5948 Frc consts -- 0.2945 0.3082 0.4896 IR Inten -- 0.5195 0.0419 4.9468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.08 0.04 -0.01 2 6 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.03 0.08 0.11 3 8 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.03 0.13 4 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.11 0.14 -0.01 5 6 0.13 -0.11 -0.00 0.12 -0.09 -0.00 0.03 -0.02 -0.05 6 6 -0.11 0.09 -0.00 -0.10 0.09 -0.00 0.05 -0.05 -0.03 7 6 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.12 0.03 -0.01 8 6 0.12 -0.10 -0.00 0.11 -0.08 -0.00 0.03 -0.08 0.01 9 6 -0.11 0.09 -0.00 -0.11 0.09 -0.00 -0.00 -0.03 -0.01 10 1 -0.28 0.23 0.00 -0.25 0.19 -0.01 0.10 -0.17 -0.05 11 1 0.24 -0.20 0.00 0.23 -0.18 0.00 0.17 -0.17 0.00 12 1 -0.03 0.02 0.00 -0.02 0.02 0.00 -0.18 0.07 0.00 13 1 -0.29 0.23 -0.00 -0.25 0.21 -0.00 0.19 -0.12 0.01 14 1 0.24 -0.18 -0.00 0.23 -0.17 -0.00 0.13 -0.14 -0.04 15 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.22 0.11 0.02 16 6 -0.12 -0.06 -0.03 0.14 0.07 0.04 -0.00 -0.06 -0.05 17 1 -0.23 -0.12 -0.06 0.28 0.13 0.08 -0.17 -0.19 -0.11 18 6 0.12 0.06 0.04 -0.12 -0.07 -0.04 -0.05 -0.08 -0.02 19 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.13 0.06 0.06 20 6 -0.11 -0.06 -0.03 0.12 0.07 0.04 -0.09 -0.03 -0.05 21 6 0.12 0.06 0.04 -0.14 -0.07 -0.05 0.01 0.00 -0.07 22 1 0.29 0.15 0.10 -0.29 -0.16 -0.11 -0.17 -0.06 -0.16 23 1 -0.23 -0.13 -0.07 0.28 0.15 0.09 -0.30 -0.09 -0.11 24 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.20 0.11 0.12 25 1 0.28 0.15 0.10 -0.29 -0.16 -0.10 -0.22 -0.20 -0.05 26 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 29 1 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.03 -0.08 -0.05 30 1 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.03 -0.02 -0.02 31 1 0.01 0.00 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.03 32 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 33 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 34 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.01 0.02 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 37 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 38 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.01 39 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 40 1 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.04 0.03 -0.03 41 1 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.06 42 1 -0.00 -0.03 -0.00 -0.03 0.00 0.01 -0.23 0.19 -0.00 43 1 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.05 -0.01 -0.18 25 26 27 A A A Frequencies -- 502.3931 517.1978 564.5108 Red. masses -- 3.7049 4.4260 3.7492 Frc consts -- 0.5510 0.6975 0.7039 IR Inten -- 0.5977 12.6698 23.3231 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 -0.11 -0.16 0.09 0.09 -0.02 -0.06 -0.05 2 6 0.11 -0.04 0.08 0.00 -0.02 0.14 0.01 -0.03 0.15 3 8 -0.13 0.08 0.08 0.12 0.00 0.17 0.02 0.02 0.17 4 6 0.20 -0.12 -0.01 0.12 -0.07 -0.05 -0.06 0.07 -0.03 5 6 0.00 0.01 -0.03 0.02 0.04 -0.06 0.01 0.04 -0.05 6 6 -0.07 0.06 -0.01 -0.01 0.06 -0.01 0.05 -0.00 -0.01 7 6 0.09 -0.11 -0.00 0.06 -0.06 0.01 -0.06 0.03 0.01 8 6 -0.08 0.04 0.00 -0.07 0.01 -0.02 0.02 -0.05 -0.01 9 6 -0.01 -0.00 -0.01 0.00 -0.02 -0.08 -0.02 0.01 -0.06 10 1 -0.21 0.12 -0.04 -0.13 0.04 -0.11 0.03 -0.08 -0.09 11 1 -0.26 0.18 0.00 -0.23 0.08 -0.01 0.10 -0.15 -0.00 12 1 0.14 -0.16 0.01 0.07 -0.09 0.06 -0.07 0.03 0.04 13 1 -0.24 0.23 0.01 -0.09 0.18 0.03 0.18 -0.06 0.03 14 1 -0.17 0.13 -0.03 -0.06 0.15 -0.07 0.10 -0.01 -0.06 15 6 0.12 0.03 0.06 -0.07 -0.08 -0.06 -0.10 -0.11 -0.05 16 6 -0.00 0.02 -0.01 0.03 -0.03 -0.06 -0.00 -0.03 -0.07 17 1 -0.14 0.01 -0.03 0.14 0.02 -0.03 0.15 0.06 -0.02 18 6 -0.05 0.00 -0.04 0.06 -0.00 -0.01 0.07 0.02 -0.00 19 6 0.05 0.08 0.00 -0.08 -0.00 -0.02 -0.11 -0.01 -0.03 20 6 -0.06 -0.01 0.01 0.03 0.06 -0.00 0.05 0.06 0.03 21 6 -0.02 0.01 0.04 0.01 0.02 -0.05 -0.03 -0.01 -0.03 22 1 -0.13 -0.03 -0.02 0.10 0.13 -0.06 0.11 0.12 -0.03 23 1 -0.14 -0.11 -0.04 0.12 0.13 0.04 0.24 0.16 0.10 24 1 0.09 0.10 0.00 -0.12 -0.01 0.01 -0.11 -0.00 -0.01 25 1 -0.16 -0.07 -0.06 0.19 0.02 0.07 0.28 0.09 0.10 26 6 0.04 -0.09 -0.09 -0.12 0.03 0.02 0.07 -0.08 -0.07 27 6 0.02 -0.01 0.01 -0.12 -0.03 -0.02 0.11 0.03 0.02 28 6 0.01 0.01 0.00 -0.09 -0.15 -0.08 0.12 0.16 0.07 29 1 0.02 0.04 0.00 -0.16 -0.34 -0.16 0.17 0.28 0.12 30 1 0.01 0.03 0.00 0.02 -0.15 -0.07 0.07 0.16 0.07 31 1 -0.02 0.00 -0.01 0.04 -0.13 -0.08 0.04 0.13 0.07 32 8 -0.05 0.01 0.01 0.09 0.03 0.01 -0.08 -0.02 0.00 33 6 -0.02 0.03 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.01 34 6 -0.02 0.02 0.02 0.02 0.00 0.00 -0.01 -0.00 0.00 35 8 -0.03 -0.01 0.02 0.10 0.04 0.03 -0.07 -0.03 -0.02 36 1 0.00 0.02 -0.00 -0.04 0.01 -0.01 0.03 -0.01 0.00 37 1 -0.02 0.05 0.03 0.03 -0.07 -0.02 -0.02 0.05 0.02 38 1 0.00 0.01 -0.02 -0.02 0.08 0.05 0.02 -0.06 -0.05 39 1 0.01 0.04 0.03 -0.02 -0.00 -0.01 0.02 0.02 0.01 40 1 -0.04 -0.07 -0.10 -0.06 0.04 0.03 0.01 -0.03 -0.08 41 1 0.00 -0.11 -0.12 -0.08 0.04 0.03 0.03 -0.11 -0.11 42 1 -0.15 0.15 -0.11 -0.30 0.18 0.10 -0.25 0.13 -0.04 43 1 0.13 -0.14 -0.37 -0.07 0.06 -0.04 -0.02 -0.14 -0.28 28 29 30 A A A Frequencies -- 619.3646 634.2800 636.1648 Red. masses -- 3.8463 6.3383 6.3044 Frc consts -- 0.8693 1.5024 1.5033 IR Inten -- 15.3455 0.0710 0.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.00 -0.03 -0.01 -0.00 0.01 -0.02 0.00 -0.01 2 6 0.10 -0.03 0.02 -0.00 0.03 -0.00 -0.02 0.02 0.00 3 8 -0.07 0.02 0.01 0.01 0.00 -0.00 0.03 -0.01 -0.02 4 6 -0.03 0.08 0.00 0.05 0.05 -0.09 0.03 0.02 -0.09 5 6 -0.04 0.02 -0.04 -0.07 -0.09 -0.22 -0.06 -0.09 -0.19 6 6 0.03 -0.05 -0.01 -0.14 -0.16 0.09 -0.13 -0.14 0.10 7 6 -0.09 0.03 0.00 -0.03 -0.06 0.09 -0.01 -0.04 0.09 8 6 0.05 -0.03 0.04 0.07 0.10 0.24 0.06 0.10 0.20 9 6 -0.04 0.05 0.02 0.14 0.15 -0.07 0.13 0.13 -0.09 10 1 0.06 -0.07 -0.01 0.04 0.07 -0.18 0.04 0.07 -0.18 11 1 0.24 -0.16 0.04 -0.01 0.06 0.26 -0.03 0.05 0.23 12 1 -0.03 -0.01 -0.03 0.01 0.01 -0.21 0.03 0.03 -0.19 13 1 0.22 -0.16 0.02 -0.09 -0.04 0.21 -0.11 -0.04 0.19 14 1 0.05 -0.09 -0.03 -0.05 -0.05 -0.24 -0.03 -0.02 -0.21 15 6 -0.02 -0.07 0.00 -0.07 0.06 0.07 0.04 -0.00 -0.10 16 6 -0.02 -0.01 -0.04 -0.02 -0.11 0.20 -0.00 0.13 -0.20 17 1 0.02 0.08 -0.01 -0.02 -0.07 0.22 0.07 0.04 -0.22 18 6 0.03 0.04 -0.01 0.12 -0.16 -0.06 -0.15 0.18 0.11 19 6 -0.07 0.02 -0.03 0.05 -0.07 -0.07 -0.03 0.01 0.10 20 6 0.02 0.01 0.06 0.02 0.12 -0.22 -0.00 -0.14 0.21 21 6 -0.04 -0.03 0.03 -0.11 0.15 0.04 0.13 -0.18 -0.10 22 1 0.03 0.04 0.03 -0.06 0.05 0.16 0.12 -0.08 -0.19 23 1 0.18 0.04 0.10 0.08 0.08 -0.22 -0.08 -0.02 0.23 24 1 -0.03 0.03 -0.05 -0.06 -0.02 0.19 0.12 -0.03 -0.18 25 1 0.16 0.08 0.06 0.11 -0.03 -0.17 -0.13 0.09 0.20 26 6 0.13 -0.01 -0.03 0.02 -0.03 -0.02 -0.02 0.00 0.00 27 6 -0.02 -0.07 -0.04 0.01 -0.00 -0.00 -0.00 0.01 0.01 28 6 -0.16 -0.18 -0.09 0.01 0.00 0.00 0.02 0.02 0.01 29 1 -0.15 -0.14 -0.06 0.01 0.02 0.01 0.01 0.01 0.00 30 1 -0.22 -0.21 -0.09 -0.00 0.00 0.00 0.03 0.02 0.01 31 1 -0.21 -0.20 -0.09 -0.00 0.00 0.00 0.03 0.02 0.01 32 8 0.00 0.07 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.01 33 6 -0.02 0.09 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.00 34 6 -0.03 0.06 0.06 -0.00 0.00 0.01 0.01 -0.01 -0.01 35 8 0.03 0.01 0.10 -0.01 -0.00 0.01 -0.00 0.00 -0.01 36 1 -0.02 0.05 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.00 37 1 -0.03 0.06 0.04 -0.00 0.00 0.02 0.01 -0.01 -0.01 38 1 -0.03 0.11 0.03 -0.00 0.01 0.01 0.00 -0.01 0.00 39 1 -0.00 0.00 0.04 -0.00 0.00 0.01 -0.00 0.00 -0.01 40 1 0.18 0.02 -0.02 0.02 -0.02 -0.01 -0.04 -0.02 0.00 41 1 0.16 -0.02 -0.06 0.01 -0.03 -0.02 -0.02 0.01 0.02 42 1 0.21 0.11 -0.03 -0.01 -0.04 0.01 0.00 -0.03 -0.01 43 1 0.28 -0.02 -0.13 -0.07 -0.00 0.05 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 641.1604 651.2660 677.2524 Red. masses -- 4.9266 2.3150 4.9804 Frc consts -- 1.1932 0.5785 1.3459 IR Inten -- 15.5475 1.7343 0.8069 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 -0.08 0.06 0.06 2 6 -0.01 0.18 0.00 -0.00 -0.02 -0.00 -0.09 0.00 0.03 3 8 -0.00 -0.12 0.01 0.00 0.01 -0.00 0.07 0.01 0.02 4 6 0.11 0.08 0.07 -0.01 -0.01 -0.01 -0.13 -0.16 -0.06 5 6 0.06 0.02 -0.03 -0.01 -0.00 0.01 -0.05 -0.07 0.12 6 6 0.01 0.07 -0.11 -0.00 -0.01 0.02 -0.05 -0.05 0.15 7 6 -0.03 -0.13 -0.06 0.01 0.02 0.01 0.14 0.14 0.06 8 6 -0.06 -0.01 0.05 0.01 0.00 -0.01 0.00 0.02 -0.15 9 6 0.01 -0.07 0.14 -0.00 0.01 -0.02 0.02 -0.01 -0.18 10 1 -0.12 -0.05 0.08 0.01 0.01 -0.01 0.06 0.12 -0.06 11 1 -0.09 0.24 0.00 0.01 -0.03 -0.00 -0.21 -0.11 -0.09 12 1 -0.09 -0.10 -0.00 0.01 0.01 0.00 0.10 0.17 0.04 13 1 -0.07 0.22 -0.05 0.00 -0.03 0.00 -0.21 -0.13 -0.01 14 1 -0.12 -0.05 0.03 0.01 0.01 0.00 0.07 0.12 0.05 15 6 -0.08 0.14 -0.09 0.01 -0.02 0.01 -0.02 0.03 -0.02 16 6 -0.07 0.03 0.05 0.01 -0.00 -0.01 0.03 0.03 0.02 17 1 0.12 -0.10 0.03 -0.01 0.01 -0.01 0.03 -0.03 0.00 18 6 -0.04 0.04 0.12 0.00 -0.01 -0.02 -0.04 -0.02 0.02 19 6 0.02 -0.17 0.05 -0.00 0.02 -0.01 0.06 -0.01 0.03 20 6 0.06 -0.02 -0.08 -0.01 0.00 0.01 -0.03 -0.01 -0.05 21 6 0.03 -0.03 -0.16 -0.00 0.00 0.02 0.05 0.02 -0.03 22 1 0.14 -0.07 -0.04 -0.02 0.01 0.00 0.03 -0.00 -0.03 23 1 0.08 0.22 0.01 -0.01 -0.03 0.00 -0.16 -0.02 -0.07 24 1 0.10 -0.13 0.05 -0.01 0.02 -0.01 0.03 -0.03 0.03 25 1 0.06 0.20 0.06 -0.01 -0.03 -0.01 -0.14 -0.05 -0.04 26 6 0.12 -0.11 -0.08 -0.00 0.01 -0.01 0.18 -0.07 -0.06 27 6 0.06 -0.04 -0.04 -0.01 0.04 -0.07 0.10 -0.08 -0.04 28 6 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.01 29 1 0.02 0.08 0.04 -0.00 -0.00 0.01 0.06 0.17 0.08 30 1 -0.08 -0.03 -0.02 -0.04 -0.01 -0.01 -0.15 -0.06 -0.03 31 1 -0.08 -0.03 -0.01 0.02 0.02 -0.00 -0.17 -0.07 -0.02 32 8 -0.06 0.07 -0.04 -0.07 0.10 -0.01 -0.05 0.07 -0.09 33 6 -0.01 0.07 0.05 0.04 0.06 0.16 -0.03 0.08 0.00 34 6 -0.01 0.01 0.06 0.12 -0.13 0.05 -0.05 0.06 0.07 35 8 -0.02 -0.03 0.04 -0.01 -0.05 -0.11 -0.01 -0.04 0.12 36 1 -0.06 0.01 -0.05 -0.26 -0.09 -0.14 0.03 0.03 -0.04 37 1 0.00 -0.04 0.12 0.17 -0.48 0.29 -0.06 0.13 0.05 38 1 -0.02 0.05 0.13 -0.02 0.00 0.58 -0.02 0.08 -0.04 39 1 -0.05 0.01 0.03 -0.31 0.00 -0.09 0.05 -0.03 0.07 40 1 0.18 -0.13 -0.08 0.04 -0.01 -0.01 0.31 -0.00 -0.05 41 1 0.16 -0.08 -0.02 -0.02 0.02 0.02 0.29 -0.05 -0.07 42 1 -0.05 -0.17 0.01 -0.01 -0.01 -0.00 -0.12 0.05 0.05 43 1 -0.25 0.04 0.18 0.02 0.01 0.01 -0.16 0.03 0.02 34 35 36 A A A Frequencies -- 705.8424 712.6835 716.9096 Red. masses -- 1.5883 1.5530 3.9352 Frc consts -- 0.4662 0.4648 1.1917 IR Inten -- 26.6865 74.8838 7.9306 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 -0.15 0.08 0.03 2 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.08 0.06 -0.07 3 8 0.00 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.02 -0.07 4 6 -0.04 0.02 -0.00 -0.03 0.03 0.00 0.02 0.07 0.02 5 6 0.04 -0.04 0.00 0.04 -0.03 -0.00 0.04 0.01 -0.05 6 6 -0.08 0.06 0.01 -0.07 0.06 -0.01 0.01 0.03 -0.06 7 6 0.04 -0.02 0.00 0.02 -0.02 -0.00 -0.02 -0.08 -0.02 8 6 -0.08 0.07 -0.01 -0.07 0.05 0.00 -0.01 0.02 0.08 9 6 0.02 -0.02 -0.01 0.02 -0.02 0.01 0.03 -0.02 0.08 10 1 0.29 -0.23 -0.01 0.24 -0.19 0.01 -0.04 -0.02 0.04 11 1 0.16 -0.14 -0.00 0.16 -0.12 0.00 -0.05 0.19 0.05 12 1 0.38 -0.30 0.00 0.33 -0.28 0.00 -0.10 -0.01 -0.04 13 1 0.11 -0.10 0.00 0.12 -0.09 0.00 -0.05 0.16 0.01 14 1 0.24 -0.18 0.00 0.20 -0.17 -0.00 -0.03 -0.03 -0.03 15 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 0.03 -0.14 0.04 16 6 -0.04 -0.02 -0.01 0.05 0.02 0.01 0.09 -0.06 -0.11 17 1 -0.24 -0.12 -0.06 0.26 0.14 0.07 -0.08 0.03 -0.10 18 6 0.07 0.05 0.03 -0.08 -0.05 -0.04 0.08 -0.07 -0.12 19 6 -0.03 -0.03 -0.01 0.02 0.03 0.00 -0.03 0.16 -0.04 20 6 0.08 0.04 0.02 -0.09 -0.04 -0.02 -0.03 -0.01 0.14 21 6 -0.02 -0.01 -0.02 0.03 0.02 0.02 -0.01 -0.01 0.14 22 1 -0.26 -0.15 -0.10 0.28 0.16 0.11 -0.14 0.03 0.01 23 1 -0.15 -0.07 -0.06 0.19 0.08 0.07 -0.12 -0.29 0.03 24 1 -0.36 -0.21 -0.12 0.41 0.24 0.14 -0.24 0.05 -0.09 25 1 -0.12 -0.05 -0.04 0.16 0.07 0.05 -0.06 -0.32 -0.02 26 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 -0.03 -0.04 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.02 28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.13 0.06 30 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.01 0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.01 32 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.07 33 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.03 35 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.05 37 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.07 0.02 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.03 0.03 40 1 0.00 0.03 0.00 -0.00 -0.02 -0.00 0.13 -0.13 -0.03 41 1 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.16 0.04 0.10 42 1 0.01 0.04 0.00 0.01 -0.02 -0.00 -0.10 -0.19 0.03 43 1 0.01 -0.01 -0.03 -0.01 0.01 0.01 -0.28 0.13 0.29 37 38 39 A A A Frequencies -- 748.1357 762.8080 772.1386 Red. masses -- 2.3528 1.6357 3.4089 Frc consts -- 0.7759 0.5608 1.1975 IR Inten -- 19.3454 10.5450 9.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.00 -0.04 0.06 0.08 -0.01 -0.02 2 6 0.02 0.07 -0.01 -0.01 -0.03 -0.02 -0.05 -0.00 0.03 3 8 -0.01 -0.01 -0.01 0.01 0.01 -0.04 0.01 -0.00 0.03 4 6 -0.12 0.06 -0.01 -0.03 0.04 0.00 -0.12 0.10 0.00 5 6 0.03 -0.06 0.04 0.02 -0.00 -0.01 0.05 -0.03 -0.01 6 6 -0.04 -0.01 0.03 0.00 0.02 -0.02 -0.01 0.03 -0.01 7 6 0.10 -0.04 0.01 0.02 -0.04 -0.00 0.07 -0.07 0.00 8 6 -0.02 0.01 -0.03 -0.00 0.01 0.02 -0.02 0.01 0.00 9 6 0.06 -0.05 -0.02 0.02 -0.01 0.02 0.05 -0.04 -0.00 10 1 0.01 0.02 -0.00 0.00 -0.01 0.01 0.04 -0.04 -0.01 11 1 -0.34 0.22 -0.02 -0.09 0.11 0.01 -0.28 0.22 0.00 12 1 -0.21 0.22 -0.01 -0.12 0.07 -0.00 -0.26 0.19 0.01 13 1 -0.32 0.15 -0.01 -0.07 0.11 0.00 -0.20 0.20 0.00 14 1 0.04 -0.03 0.03 0.02 -0.02 -0.01 0.09 -0.07 -0.01 15 6 0.15 0.05 0.05 -0.02 -0.01 -0.01 -0.14 -0.07 -0.04 16 6 -0.05 -0.05 -0.04 0.00 0.01 0.01 0.05 0.02 0.01 17 1 -0.07 -0.02 -0.03 0.03 0.02 0.01 0.11 0.04 0.02 18 6 0.05 -0.00 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.01 19 6 -0.12 -0.03 -0.04 0.01 0.00 0.00 0.09 0.05 0.03 20 6 0.02 0.01 0.04 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 21 6 -0.09 -0.05 0.00 0.01 0.01 0.01 0.06 0.03 0.01 22 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.04 0.02 0.01 23 1 0.40 0.17 0.16 -0.03 -0.03 -0.01 -0.31 -0.16 -0.11 24 1 0.27 0.18 0.09 0.01 -0.00 -0.01 -0.28 -0.15 -0.08 25 1 0.35 0.13 0.11 -0.02 0.01 -0.01 -0.23 -0.15 -0.07 26 6 0.00 0.01 0.00 -0.01 -0.04 0.11 0.09 -0.02 -0.03 27 6 -0.01 0.00 -0.00 0.01 -0.03 0.06 0.01 -0.01 -0.03 28 6 -0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.05 -0.06 -0.03 29 1 -0.01 -0.02 -0.01 0.01 0.03 0.00 -0.05 -0.08 -0.02 30 1 -0.00 -0.01 -0.00 0.03 0.07 0.01 -0.08 -0.10 -0.03 31 1 0.00 -0.00 -0.00 -0.05 -0.05 -0.04 -0.03 -0.04 -0.01 32 8 0.00 -0.01 0.03 0.01 0.04 -0.11 0.00 -0.06 0.19 33 6 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.03 34 6 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.00 0.02 -0.00 35 8 -0.00 0.01 -0.02 -0.01 0.02 -0.01 -0.03 0.11 -0.13 36 1 -0.01 0.01 0.02 -0.06 0.02 0.03 -0.05 0.06 0.14 37 1 0.00 -0.01 -0.01 0.00 -0.04 0.06 0.00 -0.01 -0.01 38 1 0.00 -0.00 -0.00 -0.01 -0.01 0.08 0.01 -0.00 -0.04 39 1 -0.00 0.02 -0.00 -0.01 -0.15 -0.02 -0.01 0.20 0.01 40 1 -0.00 -0.01 0.00 -0.09 0.48 0.09 0.14 -0.01 -0.02 41 1 0.00 0.02 0.02 0.01 -0.22 -0.42 0.10 -0.02 -0.03 42 1 0.04 -0.02 -0.02 0.05 0.43 0.05 0.10 0.00 -0.03 43 1 -0.00 0.01 0.02 -0.06 -0.19 -0.37 0.06 -0.02 -0.04 40 41 42 A A A Frequencies -- 780.5937 832.7948 847.9546 Red. masses -- 3.2103 2.3280 1.2677 Frc consts -- 1.1525 0.9513 0.5371 IR Inten -- 16.3409 23.6086 0.2063 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.09 0.04 0.03 -0.10 0.00 -0.00 0.01 2 6 -0.02 -0.07 0.05 -0.01 0.09 0.02 0.00 -0.00 -0.00 3 8 -0.01 0.02 0.07 -0.01 -0.02 0.06 -0.00 0.00 -0.01 4 6 -0.11 0.09 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 5 6 0.04 -0.02 -0.02 -0.01 -0.01 0.01 -0.02 0.02 0.00 6 6 -0.00 0.03 -0.01 -0.01 -0.01 0.02 -0.06 0.05 -0.00 7 6 0.06 -0.06 0.00 -0.00 0.02 0.00 -0.02 0.01 -0.00 8 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.05 -0.04 0.00 9 6 0.04 -0.03 -0.01 0.00 -0.01 -0.02 0.05 -0.04 0.00 10 1 0.04 -0.05 -0.02 -0.04 0.04 -0.01 -0.33 0.27 0.01 11 1 -0.23 0.18 0.00 -0.01 -0.05 -0.02 -0.33 0.27 -0.00 12 1 -0.24 0.18 0.02 0.08 -0.04 0.01 0.13 -0.11 0.00 13 1 -0.16 0.18 0.01 0.01 -0.06 -0.00 0.38 -0.31 0.00 14 1 0.09 -0.07 -0.02 -0.03 0.01 0.01 0.21 -0.16 -0.00 15 6 -0.07 -0.02 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 16 6 0.01 0.02 0.03 0.02 -0.01 -0.02 0.02 0.01 0.01 17 1 0.05 0.02 0.03 -0.02 -0.02 -0.02 -0.15 -0.07 -0.04 18 6 -0.03 0.01 0.02 0.03 -0.01 -0.01 0.04 0.02 0.01 19 6 0.05 0.00 0.02 0.01 0.02 0.01 0.01 0.01 0.00 20 6 -0.00 0.01 -0.04 -0.01 -0.00 0.01 -0.03 -0.02 -0.01 21 6 0.03 0.02 -0.02 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 22 1 0.05 0.01 0.00 0.12 0.06 0.04 0.22 0.12 0.08 23 1 -0.15 -0.02 -0.07 0.04 0.02 0.02 0.22 0.12 0.08 24 1 -0.13 -0.09 -0.03 -0.11 -0.04 -0.01 -0.08 -0.04 -0.03 25 1 -0.13 -0.02 -0.04 -0.09 -0.11 -0.02 -0.26 -0.14 -0.08 26 6 -0.10 0.12 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 27 6 -0.03 0.05 0.00 0.02 -0.09 0.19 -0.00 0.01 -0.02 28 6 0.02 0.03 0.01 -0.01 -0.05 0.05 -0.00 0.00 -0.01 29 1 0.02 0.04 0.02 -0.01 0.05 -0.12 -0.00 -0.01 0.01 30 1 0.01 0.02 0.01 0.17 0.25 0.04 -0.02 -0.02 -0.00 31 1 0.03 0.04 0.03 -0.23 -0.23 -0.19 0.02 0.02 0.02 32 8 -0.00 0.05 -0.14 0.00 0.01 -0.10 0.00 0.00 0.01 33 6 0.01 -0.01 -0.02 0.02 -0.03 -0.02 -0.00 0.00 0.00 34 6 0.02 -0.04 -0.02 0.00 0.04 -0.00 0.00 -0.00 0.00 35 8 0.04 -0.13 0.15 -0.01 0.09 -0.08 0.00 -0.01 0.01 36 1 0.09 -0.09 -0.18 -0.18 0.09 0.11 0.02 -0.01 -0.01 37 1 0.01 0.01 -0.03 0.02 -0.12 0.11 -0.00 0.01 -0.01 38 1 -0.00 0.01 0.01 0.00 -0.08 0.15 -0.00 0.01 -0.01 39 1 0.01 -0.13 -0.02 -0.06 -0.19 -0.07 0.01 0.01 0.01 40 1 -0.15 -0.23 0.01 -0.33 -0.14 -0.00 0.02 0.03 0.00 41 1 -0.19 0.20 0.29 0.18 0.05 0.07 -0.02 -0.01 -0.02 42 1 0.13 -0.21 -0.08 0.14 -0.34 -0.09 -0.01 0.03 0.01 43 1 0.32 0.06 0.10 -0.03 0.14 0.29 0.00 -0.02 -0.04 43 44 45 A A A Frequencies -- 853.3902 874.3169 903.0388 Red. masses -- 1.2611 2.6009 1.7912 Frc consts -- 0.5411 1.1714 0.8606 IR Inten -- 0.4460 24.2246 23.4504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 0.01 0.01 -0.07 0.03 0.06 2 6 0.00 0.01 -0.00 0.13 0.23 -0.00 0.14 -0.05 -0.01 3 8 -0.00 -0.00 0.00 -0.03 -0.05 0.01 -0.02 0.01 -0.05 4 6 -0.00 0.00 0.00 0.02 0.02 -0.00 0.02 -0.01 -0.00 5 6 -0.01 0.01 0.00 -0.01 -0.03 0.05 -0.04 0.03 0.01 6 6 -0.04 0.03 0.00 -0.04 -0.06 0.06 -0.04 0.02 0.01 7 6 -0.01 0.01 0.00 0.01 0.03 -0.00 0.07 -0.05 -0.00 8 6 0.04 -0.03 -0.00 -0.02 -0.00 -0.06 0.02 -0.01 -0.00 9 6 0.03 -0.02 -0.00 0.00 -0.01 -0.02 -0.06 0.05 0.01 10 1 -0.20 0.15 -0.01 -0.02 0.03 -0.01 0.31 -0.25 0.01 11 1 -0.23 0.18 -0.00 0.01 -0.10 -0.04 -0.07 0.07 -0.00 12 1 0.07 -0.05 -0.00 0.09 -0.02 -0.03 -0.39 0.33 -0.02 13 1 0.24 -0.20 0.00 -0.13 -0.08 -0.01 0.18 -0.18 -0.00 14 1 0.12 -0.10 0.00 -0.08 0.02 0.05 0.28 -0.22 0.00 15 6 -0.00 0.00 -0.00 -0.05 -0.01 -0.02 0.01 -0.01 -0.00 16 6 -0.03 -0.02 -0.01 -0.02 -0.03 -0.03 -0.02 -0.00 0.01 17 1 0.25 0.11 0.06 0.31 0.11 0.05 0.10 0.05 0.05 18 6 -0.07 -0.04 -0.02 0.01 -0.04 -0.04 -0.02 0.02 0.01 19 6 -0.01 -0.01 -0.01 0.06 0.06 0.02 0.03 0.01 0.01 20 6 0.06 0.03 0.02 0.01 -0.01 0.04 0.00 -0.00 -0.01 21 6 0.04 0.02 0.02 -0.04 -0.02 0.01 -0.02 -0.01 -0.00 22 1 -0.32 -0.17 -0.11 0.26 0.14 0.12 0.12 0.08 0.04 23 1 -0.39 -0.21 -0.14 -0.11 -0.13 -0.01 0.02 0.01 -0.00 24 1 0.09 0.05 0.03 -0.40 -0.19 -0.13 -0.15 -0.10 -0.09 25 1 0.42 0.23 0.13 0.10 -0.03 0.03 0.01 0.07 -0.00 26 6 -0.00 0.00 -0.00 -0.03 -0.07 0.01 0.00 -0.01 -0.05 27 6 0.00 -0.01 0.02 -0.08 0.06 -0.03 -0.01 -0.03 0.04 28 6 -0.00 -0.00 0.01 -0.02 0.06 0.00 0.00 0.01 0.03 29 1 -0.00 0.00 -0.01 -0.10 -0.22 -0.05 -0.02 -0.03 -0.05 30 1 0.02 0.02 0.00 0.10 -0.03 0.03 0.10 0.09 0.03 31 1 -0.02 -0.02 -0.02 0.25 0.16 0.08 0.01 -0.02 -0.03 32 8 -0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.04 -0.01 33 6 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.02 0.01 -0.03 34 6 0.00 0.00 -0.00 0.01 -0.03 -0.02 0.01 0.03 -0.02 35 8 -0.00 0.01 -0.00 0.00 -0.05 0.03 -0.01 0.03 0.02 36 1 -0.02 0.01 0.01 0.08 -0.05 -0.05 -0.14 0.05 -0.08 37 1 0.00 -0.01 0.01 0.00 0.02 -0.06 0.02 -0.09 0.10 38 1 0.00 -0.01 0.01 0.01 -0.00 -0.05 0.00 -0.04 0.12 39 1 -0.01 -0.02 -0.01 0.03 -0.00 0.02 -0.11 -0.01 -0.13 40 1 -0.02 -0.02 -0.00 -0.03 0.11 0.00 0.05 -0.12 -0.04 41 1 0.01 0.01 0.01 -0.14 -0.15 -0.17 0.04 0.04 0.10 42 1 -0.00 -0.03 -0.01 0.13 0.12 0.01 -0.26 0.01 0.06 43 1 0.00 0.01 0.03 -0.17 -0.05 -0.04 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 911.2155 917.1172 938.9643 Red. masses -- 1.8208 1.6472 1.8195 Frc consts -- 0.8907 0.8163 0.9451 IR Inten -- 9.4979 6.6410 10.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.06 0.03 -0.01 -0.01 0.04 0.06 2 6 0.03 -0.00 -0.00 -0.03 0.07 0.01 0.06 -0.08 0.00 3 8 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.04 4 6 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.07 0.04 -0.00 5 6 -0.02 0.02 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.00 6 6 -0.02 0.01 0.00 -0.03 0.01 0.01 0.04 -0.02 -0.01 7 6 0.03 -0.02 0.00 0.03 -0.02 0.00 -0.04 0.03 -0.00 8 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 9 6 -0.03 0.03 -0.00 -0.04 0.03 -0.01 0.05 -0.04 0.01 10 1 0.16 -0.13 -0.00 0.15 -0.13 -0.02 -0.20 0.15 0.01 11 1 -0.03 0.02 -0.00 -0.07 0.03 -0.01 0.02 0.01 0.01 12 1 -0.19 0.15 -0.00 -0.16 0.14 -0.00 0.22 -0.18 -0.00 13 1 0.11 -0.10 0.00 0.12 -0.13 -0.00 -0.20 0.18 -0.00 14 1 0.12 -0.10 0.00 0.09 -0.09 0.01 -0.06 0.06 -0.01 15 6 -0.00 -0.00 -0.00 -0.07 -0.02 -0.02 -0.01 -0.03 -0.00 16 6 0.00 0.00 0.00 0.05 0.02 -0.00 -0.00 0.01 0.02 17 1 -0.01 -0.01 -0.00 -0.26 -0.12 -0.08 -0.03 -0.01 0.01 18 6 -0.00 0.00 0.00 0.05 0.00 0.00 -0.01 0.03 0.02 19 6 -0.00 -0.00 -0.00 -0.07 -0.04 -0.02 -0.01 -0.01 -0.01 20 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.07 0.04 0.02 0.01 0.01 0.01 22 1 -0.02 -0.01 -0.01 -0.35 -0.20 -0.12 -0.05 -0.02 -0.03 23 1 0.01 0.01 0.00 0.01 0.00 0.02 -0.01 0.00 -0.02 24 1 0.02 0.01 0.00 0.41 0.23 0.16 0.08 0.03 -0.00 25 1 -0.02 -0.00 -0.01 -0.23 -0.18 -0.07 -0.08 0.02 -0.03 26 6 -0.01 -0.01 -0.00 0.02 -0.06 -0.00 0.07 -0.03 -0.09 27 6 0.00 0.01 -0.01 -0.06 0.02 0.00 -0.08 0.00 0.05 28 6 -0.01 -0.01 0.02 -0.02 0.05 0.01 -0.05 0.05 0.08 29 1 -0.02 0.00 -0.07 -0.11 -0.20 -0.07 -0.23 -0.34 -0.26 30 1 0.07 0.11 0.01 0.12 0.00 0.03 0.40 0.26 0.10 31 1 -0.06 -0.08 -0.08 0.19 0.11 0.05 0.18 0.01 -0.09 32 8 -0.02 0.12 -0.01 0.01 -0.01 -0.00 -0.01 0.03 -0.02 33 6 -0.04 -0.06 0.09 0.01 -0.01 -0.02 0.01 -0.04 0.01 34 6 -0.04 -0.07 0.07 0.01 0.00 -0.02 -0.00 -0.01 -0.02 35 8 0.05 -0.04 -0.11 -0.01 -0.01 0.03 0.00 -0.00 -0.01 36 1 0.35 -0.12 0.31 -0.04 0.00 -0.07 0.03 -0.01 0.02 37 1 -0.06 0.24 -0.26 0.01 -0.04 0.02 -0.00 0.00 -0.04 38 1 -0.00 0.09 -0.32 0.01 -0.03 0.05 0.01 -0.03 -0.01 39 1 0.34 -0.06 0.38 -0.05 -0.01 -0.06 0.04 -0.07 0.03 40 1 -0.07 -0.01 -0.01 0.02 0.05 -0.01 0.23 -0.13 -0.07 41 1 0.03 0.00 -0.01 0.02 -0.09 -0.10 0.16 0.05 0.09 42 1 -0.02 -0.06 -0.00 0.18 0.01 -0.02 -0.18 0.04 0.07 43 1 -0.01 0.04 0.06 -0.08 0.01 0.05 0.13 0.05 -0.01 49 50 51 A A A Frequencies -- 948.1188 956.0442 964.9952 Red. masses -- 2.3612 2.2109 1.3067 Frc consts -- 1.2506 1.1906 0.7169 IR Inten -- 9.2527 14.0164 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.04 -0.03 0.04 0.00 -0.00 -0.00 2 6 -0.01 0.00 -0.00 0.21 0.06 -0.00 -0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 -0.03 -0.02 -0.04 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.02 0.07 0.00 -0.00 -0.01 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.02 0.00 6 6 -0.00 0.00 -0.00 -0.01 -0.06 0.04 -0.01 0.02 -0.00 7 6 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.04 -0.04 -0.00 8 6 0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.07 0.06 0.00 9 6 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.06 -0.05 -0.00 10 1 0.01 -0.01 0.00 -0.11 0.05 -0.02 -0.36 0.30 0.01 11 1 -0.00 0.00 0.00 -0.05 0.00 -0.03 0.44 -0.36 0.00 12 1 -0.01 0.01 0.00 0.15 -0.10 -0.04 -0.30 0.24 -0.00 13 1 0.01 -0.01 0.00 -0.22 0.06 -0.00 0.14 -0.11 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.09 -0.07 0.00 15 6 0.00 0.00 0.00 -0.08 -0.05 -0.04 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.08 -0.02 -0.01 18 6 -0.00 -0.00 -0.00 0.04 0.04 0.02 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 -0.03 -0.02 -0.03 -0.01 -0.01 20 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.05 0.03 0.01 21 6 -0.00 -0.00 -0.00 0.04 0.03 0.03 -0.04 -0.02 -0.02 22 1 0.01 0.00 0.00 -0.16 -0.06 -0.05 0.23 0.12 0.07 23 1 0.01 0.00 0.00 -0.11 -0.10 -0.04 -0.28 -0.14 -0.09 24 1 -0.02 -0.01 -0.00 0.33 0.16 0.06 0.17 0.10 0.06 25 1 0.01 0.00 0.00 -0.34 -0.15 -0.12 -0.06 -0.03 -0.02 26 6 0.00 0.00 0.00 -0.08 0.04 -0.01 0.00 0.00 0.00 27 6 -0.00 0.01 0.00 0.06 -0.02 -0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.05 -0.06 -0.02 -0.00 0.00 -0.00 29 1 0.01 0.01 0.01 0.18 0.30 0.12 -0.01 -0.01 -0.00 30 1 -0.01 -0.01 -0.00 -0.18 -0.01 -0.05 0.00 -0.00 0.00 31 1 -0.01 0.00 0.01 -0.25 -0.14 -0.04 0.01 0.01 0.00 32 8 0.01 -0.06 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 33 6 0.07 -0.01 0.23 -0.00 0.02 0.01 0.00 -0.00 0.00 34 6 -0.12 0.15 -0.15 -0.00 0.01 0.01 -0.00 0.00 -0.00 35 8 0.03 -0.03 -0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 36 1 -0.21 0.09 -0.60 -0.01 0.01 0.01 -0.00 0.00 -0.01 37 1 -0.10 0.04 -0.19 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 38 1 0.12 -0.09 0.18 -0.00 0.02 -0.01 0.00 -0.00 0.00 39 1 0.28 -0.33 0.41 0.02 0.00 0.03 0.00 -0.00 0.00 40 1 0.02 0.01 0.00 -0.14 -0.09 -0.01 0.01 0.01 0.00 41 1 -0.02 -0.00 -0.00 -0.21 0.04 0.09 0.01 -0.00 -0.00 42 1 0.02 0.01 -0.00 -0.30 0.03 0.05 -0.01 -0.00 -0.00 43 1 -0.01 -0.01 -0.01 0.00 -0.04 -0.05 0.00 -0.00 -0.01 52 53 54 A A A Frequencies -- 971.5369 999.9389 1006.5275 Red. masses -- 1.3116 1.3671 1.4571 Frc consts -- 0.7294 0.8054 0.8697 IR Inten -- 0.0919 1.8438 4.7136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.03 2 6 -0.02 -0.01 -0.00 -0.04 -0.01 -0.00 -0.01 -0.03 -0.02 3 8 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.02 4 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 5 6 0.01 -0.00 -0.00 0.04 -0.04 -0.01 -0.08 0.07 0.01 6 6 0.01 -0.00 -0.00 -0.03 0.04 -0.01 0.06 -0.04 -0.01 7 6 -0.03 0.01 0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 8 6 0.04 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 9 6 -0.04 0.03 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.01 10 1 0.26 -0.18 0.02 0.04 -0.03 0.00 -0.05 0.05 -0.01 11 1 -0.24 0.20 0.00 0.01 -0.01 0.01 -0.00 0.02 0.01 12 1 0.14 -0.12 0.01 -0.06 0.06 0.01 0.08 -0.09 -0.01 13 1 -0.06 0.07 0.01 0.20 -0.14 -0.01 -0.32 0.27 -0.01 14 1 -0.03 0.04 -0.01 -0.30 0.20 -0.00 0.56 -0.41 0.00 15 6 0.01 0.00 0.01 0.03 0.03 0.01 0.03 -0.00 0.01 16 6 0.02 0.01 0.01 -0.09 -0.07 -0.01 -0.05 -0.05 0.03 17 1 -0.10 -0.03 -0.02 0.69 0.16 0.15 0.32 0.05 0.10 18 6 0.01 0.00 0.00 0.06 0.05 0.03 0.01 0.03 0.03 19 6 -0.04 -0.02 -0.01 -0.03 0.02 -0.03 -0.02 0.05 -0.02 20 6 0.08 0.04 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.02 21 6 -0.07 -0.04 -0.03 0.01 -0.00 0.00 0.02 -0.02 -0.02 22 1 0.47 0.25 0.16 -0.02 -0.03 -0.00 -0.00 -0.04 -0.03 23 1 -0.46 -0.24 -0.16 0.01 -0.07 -0.02 0.02 -0.02 -0.02 24 1 0.26 0.14 0.10 0.12 0.09 -0.01 0.02 0.07 -0.03 25 1 -0.09 -0.05 -0.03 -0.39 -0.20 -0.11 -0.17 -0.07 -0.03 26 6 0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.03 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 28 6 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.03 -0.03 29 1 -0.01 -0.03 -0.01 -0.02 -0.03 -0.03 0.00 -0.04 0.05 30 1 0.01 -0.01 0.00 0.03 0.03 0.01 -0.06 -0.11 -0.01 31 1 0.03 0.02 0.01 -0.00 -0.01 -0.02 0.10 0.10 0.09 32 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 35 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 40 1 0.01 0.02 0.00 0.06 0.00 0.00 -0.11 0.06 0.02 41 1 0.03 -0.00 -0.01 0.02 0.02 0.02 0.11 -0.04 -0.08 42 1 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.09 -0.09 -0.03 43 1 -0.00 0.00 -0.00 0.02 -0.02 -0.03 -0.05 0.06 0.10 55 56 57 A A A Frequencies -- 1014.1401 1015.4026 1024.5932 Red. masses -- 5.6172 4.6006 1.9549 Frc consts -- 3.4038 2.7947 1.2091 IR Inten -- 5.8218 1.2953 8.4464 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 -0.03 0.09 -0.04 2 6 -0.04 -0.02 -0.01 0.03 0.00 -0.03 0.10 -0.08 -0.01 3 8 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.02 4 6 0.03 0.01 0.01 -0.00 0.04 -0.00 -0.04 0.04 0.00 5 6 0.05 0.09 0.31 0.08 0.00 0.15 0.05 -0.04 0.01 6 6 -0.00 -0.02 0.02 -0.04 0.00 0.02 -0.02 0.02 -0.00 7 6 -0.21 -0.26 -0.10 -0.09 -0.12 -0.05 -0.00 -0.00 -0.00 8 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 9 6 0.14 0.17 -0.21 0.06 0.08 -0.10 0.01 -0.00 -0.01 10 1 0.15 0.15 -0.23 0.07 0.03 -0.13 -0.03 0.02 -0.01 11 1 0.05 0.09 -0.05 0.03 0.06 -0.03 -0.00 -0.01 0.00 12 1 -0.21 -0.27 -0.14 -0.12 -0.09 -0.11 -0.02 0.01 -0.00 13 1 -0.04 0.02 0.05 0.12 -0.15 0.02 0.11 -0.09 -0.00 14 1 0.25 0.17 0.27 -0.19 0.36 0.13 -0.29 0.22 0.01 15 6 0.00 0.03 -0.00 -0.00 -0.06 0.00 0.02 -0.06 0.01 16 6 -0.01 0.03 -0.16 0.00 -0.06 0.28 0.02 0.01 -0.03 17 1 0.18 0.14 -0.12 -0.29 -0.24 0.20 -0.04 -0.02 -0.05 18 6 0.02 0.01 -0.00 -0.04 -0.00 0.01 -0.04 0.04 0.05 19 6 0.06 -0.15 0.05 -0.10 0.25 -0.09 0.01 -0.03 0.01 20 6 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.02 -0.06 21 6 -0.09 0.10 0.10 0.15 -0.15 -0.17 -0.02 0.02 0.04 22 1 -0.09 0.09 0.11 0.09 -0.14 -0.24 -0.04 -0.00 0.04 23 1 -0.01 0.00 0.02 0.04 -0.01 -0.02 0.02 0.00 -0.07 24 1 0.09 -0.14 0.06 -0.14 0.23 -0.15 0.02 -0.03 -0.01 25 1 -0.08 -0.05 -0.05 0.13 0.10 0.07 -0.03 0.05 0.06 26 6 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.07 0.06 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.06 0.01 28 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.01 0.07 -0.08 29 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 -0.09 0.16 30 1 0.04 0.06 0.01 -0.00 -0.00 -0.00 -0.15 -0.30 -0.04 31 1 -0.04 -0.05 -0.04 0.00 0.00 0.00 0.27 0.29 0.24 32 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.02 33 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.05 0.01 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 35 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 36 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 39 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.03 -0.00 0.05 40 1 0.07 -0.02 -0.01 -0.01 -0.00 -0.00 -0.34 0.07 0.03 41 1 -0.03 0.02 0.03 0.00 -0.00 -0.00 0.32 -0.07 -0.14 42 1 0.01 0.03 0.01 -0.01 0.01 0.00 0.02 -0.21 -0.03 43 1 0.03 -0.02 -0.03 -0.02 0.00 -0.01 -0.02 0.17 0.23 58 59 60 A A A Frequencies -- 1041.7299 1045.0803 1052.4543 Red. masses -- 2.0067 2.1165 3.6585 Frc consts -- 1.2831 1.3619 2.3876 IR Inten -- 21.1482 12.4524 26.4183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.02 0.01 -0.14 -0.14 -0.11 2 6 -0.01 -0.01 -0.01 0.02 -0.03 0.01 0.07 0.02 -0.02 3 8 0.00 0.00 0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.02 4 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 5 6 0.04 0.05 -0.09 0.00 -0.01 0.01 -0.00 0.00 0.03 6 6 -0.05 -0.06 0.16 0.01 0.01 -0.02 -0.00 -0.00 -0.02 7 6 -0.04 -0.06 -0.04 0.00 0.00 0.00 0.01 0.02 -0.01 8 6 0.02 0.02 -0.15 0.00 -0.00 0.02 0.00 0.00 0.04 9 6 -0.02 -0.02 0.12 0.00 0.00 -0.01 -0.01 -0.01 -0.02 10 1 0.09 0.12 0.29 -0.01 -0.00 -0.02 -0.04 -0.09 -0.10 11 1 0.26 0.31 -0.25 -0.02 -0.02 0.03 -0.03 -0.03 0.06 12 1 -0.04 -0.04 -0.12 0.00 0.00 0.01 0.02 0.03 -0.07 13 1 0.08 0.07 0.35 0.00 -0.01 -0.03 -0.05 -0.06 -0.10 14 1 0.35 0.47 -0.24 -0.05 -0.01 0.02 0.02 -0.02 0.03 15 6 0.01 -0.01 0.01 -0.00 0.02 0.00 -0.01 -0.02 -0.01 16 6 -0.01 0.00 0.00 -0.07 0.03 0.06 0.00 0.01 0.01 17 1 0.01 0.09 0.03 -0.11 0.49 0.21 -0.06 0.02 0.01 18 6 0.01 0.00 -0.01 0.09 -0.05 -0.15 -0.00 0.01 -0.01 19 6 0.01 -0.01 0.01 0.03 -0.08 0.04 0.01 -0.02 0.00 20 6 -0.01 0.00 0.00 -0.06 0.00 0.16 -0.01 0.00 0.01 21 6 0.00 0.00 -0.01 0.03 0.01 -0.10 0.00 0.01 -0.00 22 1 -0.02 0.02 -0.04 -0.03 0.19 -0.30 -0.04 0.03 -0.05 23 1 -0.02 0.05 0.02 -0.25 0.31 0.23 -0.02 0.03 0.02 24 1 0.00 -0.01 0.02 0.03 -0.08 0.08 0.02 -0.02 -0.02 25 1 -0.02 0.01 -0.04 -0.03 0.12 -0.41 -0.01 0.04 -0.05 26 6 0.02 0.01 0.01 -0.01 -0.02 0.01 0.18 0.13 0.11 27 6 0.00 0.01 0.01 -0.01 -0.03 0.01 0.07 0.13 0.10 28 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.10 -0.03 -0.08 29 1 -0.02 -0.03 -0.00 0.00 -0.03 0.05 -0.15 -0.26 -0.01 30 1 -0.00 -0.02 -0.00 -0.03 -0.08 -0.01 -0.16 -0.28 -0.05 31 1 0.02 0.01 0.01 0.08 0.09 0.07 0.07 0.07 0.07 32 8 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.09 0.02 33 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.05 -0.13 -0.00 34 6 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.03 -0.07 -0.13 35 8 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.06 0.05 0.07 36 1 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.06 -0.06 -0.03 37 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.02 -0.03 -0.15 38 1 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.05 -0.12 0.03 39 1 0.00 -0.01 -0.00 0.02 0.01 0.03 0.02 -0.10 -0.02 40 1 0.02 0.03 0.01 -0.10 -0.02 -0.00 0.00 0.18 0.09 41 1 0.05 0.02 0.00 0.09 -0.00 -0.01 0.27 0.12 0.04 42 1 0.01 -0.03 -0.02 -0.05 -0.03 0.01 -0.34 -0.26 -0.10 43 1 -0.02 -0.01 -0.00 0.08 0.05 0.05 -0.29 -0.16 -0.04 61 62 63 A A A Frequencies -- 1066.1224 1068.2631 1076.6212 Red. masses -- 2.6629 2.5631 1.8247 Frc consts -- 1.7833 1.7234 1.2461 IR Inten -- 20.2877 9.1226 15.4622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.02 0.02 -0.01 0.02 0.00 0.02 0.01 2 6 -0.04 -0.01 0.02 -0.01 0.05 -0.01 -0.00 0.01 0.05 3 8 0.01 -0.01 -0.03 0.01 -0.00 0.01 -0.01 -0.00 -0.06 4 6 0.05 0.05 0.05 -0.04 -0.06 -0.06 0.01 0.02 0.03 5 6 -0.03 -0.03 -0.04 0.03 0.04 0.05 -0.02 -0.02 -0.02 6 6 0.01 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.01 0.01 7 6 -0.02 -0.02 0.05 0.02 0.02 -0.06 -0.02 -0.02 0.03 8 6 -0.02 -0.03 -0.11 0.02 0.03 0.12 -0.01 -0.01 -0.06 9 6 0.04 0.06 -0.01 -0.06 -0.07 0.02 0.03 0.04 -0.01 10 1 0.14 0.16 0.11 -0.15 -0.20 -0.13 0.10 0.11 0.07 11 1 -0.07 -0.09 -0.10 0.10 0.12 0.10 -0.05 -0.05 -0.05 12 1 -0.06 -0.07 0.31 0.07 0.09 -0.37 -0.05 -0.06 0.22 13 1 0.10 0.14 0.19 -0.12 -0.16 -0.21 0.07 0.10 0.11 14 1 -0.22 -0.34 0.06 0.31 0.38 -0.08 -0.16 -0.23 0.05 15 6 -0.02 0.07 -0.04 -0.00 -0.02 0.02 0.02 -0.06 0.07 16 6 0.02 -0.03 0.03 -0.01 0.02 -0.03 -0.03 0.05 -0.05 17 1 0.09 -0.33 -0.06 -0.05 0.17 0.01 -0.15 0.53 0.09 18 6 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.01 19 6 0.00 0.02 -0.04 -0.01 0.01 0.02 -0.03 0.02 0.06 20 6 -0.00 -0.04 0.06 0.01 0.02 -0.05 0.01 0.05 -0.11 21 6 -0.02 0.03 0.01 0.02 -0.03 0.00 0.06 -0.09 -0.02 22 1 -0.02 0.08 -0.02 0.04 -0.11 0.09 0.06 -0.26 0.12 23 1 0.08 -0.16 0.04 -0.02 0.05 -0.05 -0.07 0.20 -0.08 24 1 0.06 -0.01 -0.19 -0.06 0.03 0.15 -0.17 0.08 0.40 25 1 0.03 0.05 -0.03 0.00 -0.10 0.09 -0.00 -0.21 0.16 26 6 0.02 0.03 -0.01 -0.01 0.01 -0.03 -0.00 -0.01 -0.01 27 6 0.00 -0.03 0.08 -0.00 -0.03 0.05 0.01 0.01 0.01 28 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.03 -0.09 0.04 -0.00 -0.02 0.02 0.01 0.02 0.01 30 1 -0.02 -0.10 -0.00 0.01 -0.01 0.01 -0.03 -0.01 -0.01 31 1 0.09 0.09 0.08 0.01 0.01 0.02 -0.03 -0.02 -0.01 32 8 0.02 -0.09 -0.08 0.02 -0.09 -0.08 -0.00 0.01 -0.00 33 6 -0.05 0.14 0.09 -0.05 0.15 0.08 0.01 -0.01 0.01 34 6 0.06 -0.12 -0.06 0.06 -0.12 -0.06 0.01 -0.04 -0.04 35 8 -0.05 0.07 0.01 -0.04 0.07 0.02 -0.02 0.03 0.02 36 1 0.17 -0.12 0.04 0.17 -0.12 0.02 0.04 -0.03 -0.01 37 1 0.03 0.05 -0.10 0.03 0.05 -0.10 0.00 0.01 -0.05 38 1 0.01 0.09 -0.12 0.01 0.09 -0.11 0.01 -0.01 0.00 39 1 0.09 0.13 0.19 0.08 0.15 0.17 0.01 0.00 0.01 40 1 0.01 -0.05 -0.01 0.04 -0.06 -0.02 -0.00 -0.01 -0.01 41 1 0.07 0.06 0.07 -0.07 0.02 0.05 -0.04 -0.02 -0.01 42 1 -0.11 0.02 0.02 0.00 0.08 0.02 -0.01 0.02 0.01 43 1 0.09 -0.04 -0.07 0.03 -0.04 -0.07 -0.06 -0.00 0.00 64 65 66 A A A Frequencies -- 1085.8997 1101.2107 1121.0745 Red. masses -- 4.0219 1.9992 3.2077 Frc consts -- 2.7942 1.4284 2.3753 IR Inten -- 97.4237 31.7808 42.9103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.16 -0.10 0.04 -0.03 0.06 -0.03 0.02 -0.01 2 6 0.03 0.04 -0.02 -0.04 -0.00 0.07 -0.06 -0.14 -0.05 3 8 -0.01 -0.01 0.02 0.01 -0.01 -0.07 0.00 0.01 0.03 4 6 0.06 0.04 0.02 0.02 0.00 -0.00 0.19 0.24 0.05 5 6 -0.01 0.00 0.01 0.01 0.02 0.01 0.03 0.04 0.04 6 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.08 -0.10 0.08 7 6 0.01 0.01 0.01 0.00 0.00 -0.02 0.05 0.06 -0.03 8 6 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.04 -0.07 9 6 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.04 -0.05 -0.01 10 1 -0.02 -0.05 -0.07 -0.05 -0.09 -0.08 -0.29 -0.33 -0.37 11 1 -0.04 -0.05 -0.01 0.04 0.05 -0.01 -0.08 -0.11 -0.04 12 1 0.01 0.01 0.00 0.01 0.02 -0.10 0.10 0.12 -0.32 13 1 -0.04 -0.04 -0.01 -0.03 -0.03 -0.01 -0.20 -0.25 -0.09 14 1 -0.04 -0.12 0.04 0.08 0.06 -0.01 -0.11 -0.12 0.11 15 6 -0.01 -0.02 0.01 -0.06 0.14 -0.03 -0.00 0.05 -0.01 16 6 -0.01 0.02 -0.02 0.00 0.02 -0.03 -0.01 0.01 -0.01 17 1 -0.08 0.17 0.02 0.03 -0.06 -0.05 0.02 0.03 -0.00 18 6 0.01 -0.01 0.00 0.04 -0.06 -0.02 0.01 -0.01 -0.02 19 6 -0.01 0.00 0.02 -0.03 0.05 0.01 -0.00 0.00 0.01 20 6 0.00 0.02 -0.04 0.01 -0.03 0.01 -0.00 0.00 0.01 21 6 0.02 -0.03 0.00 0.02 -0.03 0.01 -0.00 -0.02 0.00 22 1 0.02 -0.11 0.07 0.06 -0.21 0.20 0.09 -0.09 0.13 23 1 -0.02 0.06 -0.03 0.06 -0.12 -0.01 -0.05 0.05 0.02 24 1 -0.06 0.03 0.15 -0.10 0.08 0.17 -0.03 0.02 0.09 25 1 0.01 -0.08 0.06 0.08 -0.20 0.13 0.02 -0.02 -0.02 26 6 0.08 0.16 0.09 0.00 0.01 -0.03 -0.01 -0.02 0.01 27 6 -0.04 -0.00 -0.03 0.02 -0.02 0.08 -0.03 -0.06 -0.06 28 6 -0.05 0.04 0.06 -0.02 0.04 -0.07 0.03 0.00 0.02 29 1 -0.15 -0.17 -0.15 -0.02 -0.11 0.10 0.05 0.09 -0.00 30 1 0.24 0.17 0.07 -0.13 -0.25 -0.04 0.05 0.09 0.02 31 1 0.12 0.01 -0.06 0.17 0.19 0.16 -0.02 -0.03 -0.03 32 8 0.03 -0.15 -0.06 -0.00 0.04 0.01 -0.01 0.02 0.02 33 6 -0.09 0.15 -0.02 0.00 -0.03 -0.03 0.04 -0.01 0.01 34 6 -0.03 0.11 0.19 -0.02 0.05 0.04 -0.01 -0.04 -0.04 35 8 0.09 -0.13 -0.10 0.02 -0.05 -0.04 -0.01 0.05 0.03 36 1 -0.12 0.10 0.05 -0.09 0.08 0.10 0.09 -0.06 -0.05 37 1 0.02 -0.06 0.20 0.00 -0.05 0.06 -0.04 0.10 -0.04 38 1 -0.05 0.09 -0.11 -0.01 -0.02 0.02 -0.00 0.04 0.08 39 1 -0.01 0.13 0.03 0.02 -0.14 -0.00 -0.04 -0.02 -0.04 40 1 0.30 0.22 0.11 -0.25 -0.16 -0.04 0.14 0.06 0.02 41 1 0.18 0.19 0.10 0.14 0.09 0.10 0.11 -0.02 -0.05 42 1 -0.07 -0.14 -0.10 -0.37 0.04 0.07 0.13 -0.04 -0.02 43 1 -0.14 -0.17 -0.12 0.34 -0.02 -0.12 0.06 0.05 0.03 67 68 69 A A A Frequencies -- 1137.6852 1146.8715 1164.4657 Red. masses -- 2.9036 2.0920 1.4384 Frc consts -- 2.2142 1.6212 1.1492 IR Inten -- 31.0782 5.2777 10.9812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.07 0.01 -0.07 0.00 -0.01 -0.03 -0.00 2 6 0.14 -0.07 -0.02 -0.04 0.09 0.02 -0.00 0.02 -0.01 3 8 -0.02 0.01 0.05 0.00 -0.01 -0.02 -0.00 -0.00 0.01 4 6 -0.09 -0.08 -0.01 0.01 -0.02 -0.00 0.02 0.01 0.01 5 6 -0.01 -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 6 6 0.03 0.04 -0.03 0.00 0.00 -0.01 -0.02 -0.03 -0.05 7 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.06 8 6 0.02 0.02 0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.02 0.01 -0.00 -0.00 0.01 0.00 0.01 0.02 0.00 10 1 0.06 0.13 0.12 0.03 0.01 0.02 0.02 0.02 0.00 11 1 0.05 0.05 0.01 -0.01 -0.01 0.01 0.08 0.09 -0.04 12 1 -0.04 -0.05 0.15 -0.00 -0.00 0.01 -0.09 -0.10 0.54 13 1 0.06 0.08 0.01 -0.00 -0.01 -0.01 -0.23 -0.29 -0.37 14 1 0.04 0.11 -0.06 0.03 -0.01 -0.00 0.16 0.20 -0.09 15 6 -0.10 0.19 -0.06 0.03 -0.08 0.02 0.00 -0.01 -0.00 16 6 -0.00 0.04 -0.02 0.00 -0.01 0.01 -0.00 0.00 0.00 17 1 0.05 -0.15 -0.08 -0.05 0.08 0.03 -0.05 0.10 0.03 18 6 0.05 -0.07 -0.06 -0.02 0.02 0.03 0.00 -0.01 0.02 19 6 -0.03 0.04 0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.02 20 6 0.01 -0.04 0.05 0.00 0.01 -0.02 -0.00 0.01 0.00 21 6 0.02 -0.04 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 22 1 0.05 -0.33 0.28 -0.04 0.13 -0.12 -0.01 0.00 -0.00 23 1 0.04 -0.09 0.04 0.00 0.01 -0.02 -0.03 0.05 0.01 24 1 -0.13 0.08 0.25 0.06 -0.03 -0.12 0.07 -0.03 -0.17 25 1 0.09 -0.16 0.04 -0.03 0.02 0.03 0.02 -0.12 0.13 26 6 0.00 -0.00 0.07 -0.01 0.06 -0.01 -0.01 0.02 -0.01 27 6 -0.06 -0.06 -0.10 -0.06 -0.13 -0.00 -0.07 -0.09 -0.01 28 6 0.03 0.00 0.05 0.02 0.05 -0.02 0.03 0.02 -0.01 29 1 0.06 0.13 -0.02 0.04 0.03 0.09 0.08 0.11 0.08 30 1 0.10 0.17 0.03 0.01 -0.05 -0.00 -0.01 0.00 -0.01 31 1 -0.04 -0.06 -0.06 0.12 0.13 0.10 0.03 0.06 0.06 32 8 -0.01 0.00 0.02 -0.03 0.01 0.03 0.01 0.05 0.01 33 6 0.06 0.01 0.01 0.14 0.03 -0.02 -0.05 -0.04 0.01 34 6 -0.04 -0.05 -0.03 -0.12 -0.06 -0.00 0.06 0.02 -0.02 35 8 0.00 0.05 0.03 0.04 0.03 -0.02 -0.02 0.01 0.01 36 1 0.18 -0.11 -0.10 0.31 -0.13 0.08 -0.15 0.07 0.01 37 1 -0.08 0.20 -0.01 -0.19 0.38 0.06 0.08 -0.16 -0.04 38 1 -0.02 0.10 0.15 -0.07 0.27 0.37 0.02 -0.10 -0.13 39 1 -0.10 -0.01 -0.10 -0.17 -0.31 -0.22 0.11 0.01 0.12 40 1 0.17 0.17 0.07 0.13 -0.04 0.01 0.17 -0.00 0.01 41 1 0.15 -0.02 -0.09 0.13 0.12 0.09 0.13 0.07 0.04 42 1 0.18 -0.17 -0.07 -0.07 0.07 0.00 0.06 0.03 -0.01 43 1 -0.03 0.05 0.06 0.09 -0.08 -0.09 0.07 -0.03 -0.05 70 71 72 A A A Frequencies -- 1165.8496 1167.3841 1177.9288 Red. masses -- 1.6143 1.1943 2.1825 Frc consts -- 1.2928 0.9589 1.7842 IR Inten -- 27.8083 4.7910 17.7660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.00 -0.02 0.00 0.03 0.01 -0.06 2 6 -0.01 -0.04 -0.00 -0.01 0.02 -0.01 -0.03 0.02 0.20 3 8 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.13 4 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 5 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 6 6 -0.03 -0.03 -0.04 -0.00 -0.00 -0.01 0.00 0.00 0.02 7 6 -0.00 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.01 0.01 8 6 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.04 -0.00 9 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 10 1 -0.04 -0.03 -0.06 0.01 0.01 0.01 -0.15 -0.22 -0.24 11 1 0.13 0.15 -0.07 0.00 0.00 -0.00 0.26 0.32 -0.10 12 1 -0.08 -0.10 0.52 -0.01 -0.01 0.07 -0.01 -0.02 0.06 13 1 -0.22 -0.28 -0.34 -0.03 -0.04 -0.05 0.01 0.01 0.04 14 1 0.12 0.18 -0.07 0.02 0.02 -0.01 -0.04 -0.06 0.04 15 6 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 0.01 16 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.02 0.01 17 1 0.04 -0.06 -0.02 0.11 -0.25 -0.07 -0.02 0.04 0.03 18 6 -0.00 0.01 -0.01 -0.01 0.05 -0.04 -0.01 0.00 0.02 19 6 -0.00 0.00 0.01 -0.02 0.00 0.06 -0.00 0.00 0.00 20 6 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.02 -0.03 -0.00 21 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.04 -0.03 22 1 0.01 -0.01 0.01 -0.01 0.05 -0.07 -0.04 0.23 -0.22 23 1 0.01 -0.02 -0.00 0.14 -0.23 -0.06 0.15 -0.25 -0.05 24 1 -0.04 0.02 0.10 -0.25 0.09 0.59 -0.00 0.00 -0.00 25 1 -0.01 0.07 -0.08 -0.08 0.42 -0.42 -0.01 0.00 0.02 26 6 0.01 -0.03 -0.00 -0.00 0.02 -0.01 0.01 -0.02 0.09 27 6 0.10 0.11 0.03 -0.03 -0.04 0.00 -0.05 0.01 -0.10 28 6 -0.04 -0.02 0.01 0.01 0.01 -0.01 0.02 -0.02 0.04 29 1 -0.10 -0.15 -0.10 0.03 0.04 0.04 0.03 0.11 -0.06 30 1 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.07 0.16 0.02 31 1 -0.03 -0.06 -0.07 0.02 0.04 0.03 -0.06 -0.08 -0.07 32 8 -0.01 -0.06 -0.01 0.00 0.02 0.00 0.02 -0.01 -0.00 33 6 0.05 0.05 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 34 6 -0.06 -0.02 0.02 0.02 0.01 -0.01 0.01 -0.01 -0.00 35 8 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.02 0.02 36 1 0.17 -0.08 -0.00 -0.05 0.03 0.03 0.02 -0.05 -0.18 37 1 -0.09 0.18 0.04 0.02 -0.05 -0.01 0.00 0.02 0.02 38 1 -0.02 0.11 0.15 0.00 -0.02 -0.04 0.02 -0.05 -0.05 39 1 -0.12 -0.02 -0.14 0.04 -0.02 0.04 -0.01 0.17 0.00 40 1 -0.20 -0.02 -0.02 0.08 -0.01 -0.00 -0.11 0.14 0.07 41 1 -0.17 -0.08 -0.04 0.03 0.04 0.03 0.21 -0.05 -0.13 42 1 -0.05 -0.01 0.01 0.03 0.03 0.00 -0.30 -0.19 -0.05 43 1 -0.08 0.03 0.05 0.01 -0.03 -0.03 0.08 0.08 0.13 73 74 75 A A A Frequencies -- 1183.4243 1192.1180 1216.7555 Red. masses -- 1.1979 1.3848 1.5218 Frc consts -- 0.9884 1.1595 1.3274 IR Inten -- 6.3382 15.2525 55.5718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.03 -0.05 2 6 0.01 0.02 -0.02 -0.02 0.02 0.10 0.03 -0.05 0.14 3 8 -0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.01 0.01 -0.07 4 6 -0.01 -0.02 -0.02 0.01 0.00 0.02 -0.00 0.01 0.02 5 6 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.01 0.01 -0.00 6 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 7 6 -0.00 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 8 6 0.04 0.05 -0.00 -0.02 -0.03 0.00 0.00 0.00 -0.00 9 6 -0.03 -0.03 -0.03 0.02 0.03 0.02 -0.00 -0.01 -0.01 10 1 -0.16 -0.20 -0.23 0.11 0.12 0.15 -0.04 -0.02 -0.04 11 1 0.34 0.42 -0.13 -0.24 -0.29 0.09 -0.02 -0.02 0.01 12 1 -0.03 -0.03 0.15 0.02 0.02 -0.11 0.01 0.01 -0.06 13 1 0.08 0.10 0.13 -0.06 -0.08 -0.10 -0.02 -0.02 -0.02 14 1 -0.17 -0.22 0.09 0.16 0.19 -0.08 0.04 0.06 -0.02 15 6 0.00 -0.02 0.01 0.00 -0.02 0.02 -0.01 0.02 0.01 16 6 0.01 -0.01 -0.01 0.02 -0.03 -0.01 0.01 -0.01 -0.00 17 1 0.10 -0.21 -0.06 0.16 -0.32 -0.09 0.02 -0.03 -0.00 18 6 -0.00 0.01 -0.02 -0.01 0.02 -0.02 0.00 -0.00 -0.00 19 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 20 6 -0.02 0.04 0.00 -0.03 0.05 -0.00 0.00 -0.01 0.01 21 6 0.01 -0.03 0.03 0.01 -0.04 0.03 -0.00 0.01 -0.02 22 1 0.05 -0.21 0.21 0.04 -0.23 0.21 -0.00 0.04 -0.04 23 1 -0.23 0.37 0.07 -0.27 0.45 0.09 0.02 -0.04 0.00 24 1 0.04 -0.02 -0.09 0.05 -0.02 -0.13 0.02 -0.00 -0.04 25 1 -0.02 0.12 -0.13 -0.03 0.17 -0.17 0.01 -0.01 0.01 26 6 -0.00 0.01 -0.02 0.00 -0.01 0.03 -0.02 0.00 -0.03 27 6 -0.01 -0.01 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.07 28 6 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.03 29 1 0.01 0.00 0.03 0.01 0.03 -0.02 0.02 -0.00 0.08 30 1 -0.02 -0.03 -0.01 0.02 0.05 0.01 -0.06 -0.08 -0.02 31 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.01 0.04 0.06 32 8 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.00 33 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.01 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 35 8 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.01 36 1 -0.02 0.01 0.04 0.02 -0.02 -0.07 -0.09 0.11 0.37 37 1 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.05 -0.13 -0.24 38 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.07 0.19 0.05 39 1 0.01 -0.04 0.01 -0.01 0.06 -0.00 0.04 -0.28 0.02 40 1 0.06 -0.02 -0.01 -0.06 0.04 0.03 0.48 0.11 0.01 41 1 -0.03 0.02 0.03 0.08 -0.01 -0.04 -0.28 -0.04 0.02 42 1 0.05 0.03 0.00 -0.13 -0.08 -0.01 0.34 -0.03 -0.05 43 1 -0.03 -0.03 -0.03 0.04 0.02 0.02 -0.32 0.01 0.10 76 77 78 A A A Frequencies -- 1231.6306 1241.4939 1258.6414 Red. masses -- 1.4262 1.6942 1.6880 Frc consts -- 1.2747 1.5385 1.5755 IR Inten -- 32.8440 86.4262 38.9784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 2 6 -0.01 0.02 -0.03 -0.02 0.01 -0.05 0.01 0.01 0.02 3 8 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.01 4 6 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -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 0.01 -0.00 -0.00 -0.00 10 1 0.02 0.01 0.01 0.02 0.01 0.02 -0.01 -0.00 -0.01 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 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.01 13 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.01 -0.00 0.00 -0.01 -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 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 22 1 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 0.00 -0.01 23 1 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.00 -0.01 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.01 0.00 0.04 0.06 -0.04 0.00 -0.06 0.03 0.02 27 6 0.07 -0.03 -0.10 -0.15 0.10 0.02 0.14 -0.11 -0.06 28 6 -0.03 0.01 0.04 0.06 -0.04 -0.01 -0.06 0.04 0.02 29 1 -0.08 -0.07 -0.12 0.13 0.21 0.06 -0.12 -0.16 -0.08 30 1 0.13 0.07 0.04 -0.14 0.07 -0.04 0.18 -0.02 0.05 31 1 0.07 -0.03 -0.09 -0.16 -0.05 0.04 0.18 0.04 -0.06 32 8 -0.03 -0.02 0.03 0.01 -0.04 -0.03 0.01 0.02 -0.03 33 6 0.03 0.03 -0.02 0.07 0.02 0.03 0.03 -0.01 0.06 34 6 0.07 0.02 -0.01 -0.03 0.02 -0.02 -0.05 0.03 -0.05 35 8 -0.04 0.01 0.03 0.00 -0.05 0.01 -0.02 -0.02 0.02 36 1 -0.14 0.10 0.17 -0.08 0.12 0.53 -0.11 0.13 0.43 37 1 0.11 -0.22 -0.34 0.01 -0.11 -0.51 -0.05 0.01 -0.30 38 1 -0.21 0.52 -0.05 0.04 0.02 0.14 0.18 -0.34 0.16 39 1 0.11 -0.46 0.08 -0.15 0.22 -0.14 -0.14 0.54 -0.10 40 1 -0.24 -0.01 0.02 -0.09 0.00 -0.01 -0.03 -0.01 0.02 41 1 0.04 -0.02 -0.05 0.25 -0.01 -0.03 -0.09 0.02 0.02 42 1 -0.20 -0.04 0.01 -0.17 -0.03 0.02 0.09 0.02 -0.01 43 1 0.13 0.02 -0.00 0.16 0.02 -0.03 0.04 -0.00 -0.01 79 80 81 A A A Frequencies -- 1282.3811 1312.3870 1316.1979 Red. masses -- 1.4314 2.5019 1.6663 Frc consts -- 1.3869 2.5389 1.7008 IR Inten -- 38.6498 1.4293 1.0727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.01 -0.00 -0.00 0.02 -0.04 -0.04 0.05 2 6 0.01 0.06 0.02 0.00 0.01 0.02 0.03 -0.01 0.03 3 8 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 4 6 0.00 -0.01 0.00 -0.03 -0.03 0.19 -0.01 -0.01 0.04 5 6 0.00 0.01 -0.00 0.03 0.03 -0.04 0.03 0.03 -0.01 6 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.08 -0.01 -0.02 -0.02 7 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.01 -0.01 0.03 8 6 0.00 0.01 -0.00 0.05 0.07 -0.04 0.02 0.02 -0.01 9 6 -0.00 -0.00 -0.01 -0.02 -0.03 -0.07 -0.02 -0.02 -0.03 10 1 -0.00 0.00 -0.00 -0.13 -0.16 -0.23 -0.01 0.01 0.00 11 1 0.00 0.00 -0.00 -0.15 -0.19 0.05 -0.01 -0.02 0.00 12 1 0.00 0.00 -0.01 0.01 0.01 -0.04 0.01 0.01 -0.07 13 1 -0.00 -0.01 -0.00 0.16 0.19 0.21 0.01 0.01 0.01 14 1 -0.01 -0.02 0.01 0.16 0.20 -0.10 -0.01 -0.01 0.01 15 6 0.00 -0.02 -0.01 0.07 -0.02 -0.18 -0.04 0.02 0.10 16 6 0.00 -0.01 0.00 -0.03 0.03 0.03 0.04 -0.05 -0.02 17 1 -0.03 0.04 0.01 -0.13 0.25 0.09 0.03 -0.06 -0.02 18 6 -0.00 0.00 0.01 0.00 -0.05 0.08 -0.01 0.04 -0.05 19 6 0.00 -0.00 -0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 20 6 -0.00 0.01 -0.00 -0.05 0.07 0.03 0.04 -0.06 -0.02 21 6 -0.00 0.00 0.01 -0.01 -0.03 0.06 -0.00 0.05 -0.06 22 1 -0.01 -0.01 0.01 0.03 -0.20 0.24 -0.01 0.04 -0.06 23 1 0.01 -0.01 -0.01 0.14 -0.23 -0.03 -0.06 0.09 0.01 24 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.08 25 1 -0.01 0.04 -0.03 -0.07 0.23 -0.22 0.02 -0.09 0.09 26 6 -0.06 -0.06 -0.00 0.01 0.02 -0.02 0.02 0.03 -0.05 27 6 0.06 0.07 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.03 28 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 29 1 -0.03 -0.04 -0.03 0.00 0.01 -0.02 -0.00 0.02 -0.05 30 1 -0.04 -0.04 -0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 31 1 -0.05 -0.04 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.03 32 8 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 33 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 34 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 35 8 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.02 -0.02 -0.05 -0.00 -0.01 -0.03 -0.00 -0.02 -0.10 37 1 0.00 -0.01 0.00 0.01 -0.01 -0.04 0.01 -0.03 -0.12 38 1 -0.01 0.02 -0.02 -0.02 0.04 -0.01 -0.04 0.11 -0.03 39 1 -0.00 -0.06 -0.01 -0.01 0.02 -0.01 -0.03 0.04 -0.03 40 1 0.23 0.11 0.01 -0.21 -0.10 -0.03 -0.47 -0.21 -0.08 41 1 0.28 0.01 -0.00 0.11 0.05 0.04 0.35 0.16 0.11 42 1 0.40 0.04 -0.02 0.17 0.09 0.02 0.51 0.24 0.04 43 1 0.78 0.18 -0.02 -0.18 -0.06 -0.03 -0.23 -0.14 -0.09 82 83 84 A A A Frequencies -- 1324.3088 1332.9770 1342.9271 Red. masses -- 1.8833 2.1031 1.7972 Frc consts -- 1.9460 2.2016 1.9097 IR Inten -- 10.5905 3.0412 2.4657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.02 0.01 2 6 0.00 0.02 -0.09 0.00 -0.00 -0.01 0.02 -0.01 0.02 3 8 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.02 4 6 -0.02 -0.02 0.16 -0.01 -0.01 0.02 0.01 0.01 -0.00 5 6 -0.01 -0.01 -0.02 0.09 0.12 -0.02 -0.06 -0.08 0.02 6 6 -0.02 -0.03 -0.07 -0.04 -0.05 -0.04 0.02 0.03 0.02 7 6 0.00 0.00 0.03 -0.02 -0.03 0.11 0.02 0.02 -0.08 8 6 0.04 0.05 -0.03 0.05 0.06 -0.01 -0.03 -0.04 0.01 9 6 -0.00 -0.00 -0.04 -0.06 -0.08 -0.07 0.04 0.05 0.05 10 1 -0.16 -0.21 -0.28 0.20 0.24 0.32 -0.16 -0.20 -0.27 11 1 -0.16 -0.19 0.05 0.05 0.06 -0.01 -0.04 -0.05 0.01 12 1 -0.01 -0.01 0.08 0.04 0.04 -0.26 -0.03 -0.03 0.19 13 1 0.19 0.23 0.25 -0.09 -0.12 -0.12 0.08 0.10 0.11 14 1 0.18 0.23 -0.11 -0.20 -0.25 0.12 0.16 0.20 -0.09 15 6 -0.04 0.01 0.12 -0.00 -0.00 0.02 -0.00 -0.01 0.01 16 6 0.02 -0.02 -0.02 -0.06 0.10 0.00 -0.06 0.11 0.01 17 1 0.08 -0.14 -0.05 0.17 -0.30 -0.10 0.17 -0.31 -0.10 18 6 -0.01 0.04 -0.05 0.01 -0.04 0.01 0.01 -0.04 0.02 19 6 -0.01 0.00 0.04 0.04 -0.02 -0.08 0.04 -0.02 -0.09 20 6 0.03 -0.05 -0.02 -0.02 0.04 -0.00 -0.02 0.04 0.00 21 6 0.00 0.02 -0.04 0.02 -0.07 0.05 0.02 -0.07 0.06 22 1 -0.01 0.14 -0.15 -0.05 0.30 -0.33 -0.05 0.33 -0.34 23 1 -0.09 0.15 0.02 -0.06 0.11 0.01 -0.06 0.10 0.01 24 1 -0.00 -0.00 0.01 -0.09 0.03 0.22 -0.09 0.03 0.22 25 1 0.04 -0.16 0.16 0.05 -0.18 0.16 0.04 -0.17 0.15 26 6 -0.01 -0.02 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 27 6 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 28 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.01 -0.00 -0.02 30 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 31 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 34 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 35 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.06 -0.00 0.00 0.01 0.00 -0.01 -0.07 37 1 -0.01 0.01 0.07 -0.00 0.00 0.01 0.01 -0.01 -0.08 38 1 0.02 -0.06 0.02 0.00 -0.01 0.00 -0.02 0.05 -0.02 39 1 0.02 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.04 -0.03 40 1 0.23 0.11 0.04 0.02 0.01 0.01 -0.10 -0.06 -0.02 41 1 -0.19 -0.09 -0.06 -0.04 -0.02 -0.02 0.20 0.08 0.05 42 1 -0.31 -0.10 -0.01 -0.05 0.01 -0.00 0.22 0.13 0.01 43 1 0.22 0.08 0.04 0.03 0.02 0.04 -0.10 -0.04 0.02 85 86 87 A A A Frequencies -- 1368.5638 1378.3308 1382.9301 Red. masses -- 1.3787 1.3082 1.5320 Frc consts -- 1.5214 1.4643 1.7262 IR Inten -- 2.0783 1.7040 7.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.02 0.00 -0.00 0.09 -0.01 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 3 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 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 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 7 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 8 6 -0.00 -0.01 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 -0.01 -0.00 10 1 -0.02 -0.02 -0.02 -0.00 -0.00 -0.01 0.02 0.02 0.03 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 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 16 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 0.03 -0.03 -0.00 0.01 -0.01 0.00 -0.03 0.03 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 0.01 -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 0.06 0.01 0.01 0.04 0.01 -0.00 -0.16 -0.04 -0.01 27 6 -0.03 0.02 -0.06 -0.01 -0.01 0.02 0.05 0.06 -0.01 28 6 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 29 1 -0.00 0.04 -0.07 0.02 0.05 0.06 0.00 0.07 -0.04 30 1 -0.02 0.06 0.00 0.05 0.04 -0.01 0.00 0.02 -0.00 31 1 0.01 -0.02 -0.02 0.05 0.04 0.06 0.04 -0.02 -0.02 32 8 0.00 0.00 0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.00 33 6 -0.04 0.06 -0.02 0.03 -0.09 0.08 -0.01 -0.00 0.01 34 6 -0.01 -0.01 -0.12 0.00 0.03 -0.07 -0.00 0.01 -0.06 35 8 0.02 -0.02 0.02 0.02 -0.01 0.00 0.00 -0.02 0.01 36 1 0.02 0.09 0.51 -0.07 0.08 0.12 0.00 0.05 0.21 37 1 -0.03 0.05 0.56 -0.02 0.06 0.44 -0.01 0.02 0.33 38 1 0.10 -0.27 0.13 -0.25 0.62 -0.28 -0.03 0.07 -0.03 39 1 0.17 -0.30 0.17 -0.13 0.37 -0.07 0.03 -0.00 0.04 40 1 -0.26 -0.08 -0.02 -0.04 -0.01 -0.01 0.29 0.11 0.02 41 1 -0.08 -0.04 -0.04 -0.18 -0.05 -0.01 0.68 0.19 0.10 42 1 0.16 0.02 0.00 0.06 -0.02 -0.01 -0.20 0.08 0.02 43 1 0.08 0.01 -0.02 0.09 0.03 -0.00 -0.33 -0.09 0.06 88 89 90 A A A Frequencies -- 1398.6208 1466.0354 1470.0242 Red. masses -- 1.2894 2.0744 1.6636 Frc consts -- 1.4860 2.6268 2.1182 IR Inten -- 20.5207 1.1209 7.6079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 2 6 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 3 8 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.01 0.02 -0.10 0.01 0.01 -0.08 5 6 -0.00 -0.00 0.00 0.03 0.04 0.05 0.03 0.04 0.04 6 6 -0.00 -0.00 0.00 -0.06 -0.08 -0.02 -0.05 -0.06 -0.01 7 6 0.00 0.00 -0.00 0.01 0.01 -0.08 0.01 0.01 -0.07 8 6 -0.00 -0.00 -0.00 0.06 0.08 0.02 0.05 0.06 0.02 9 6 0.00 0.00 0.00 -0.04 -0.04 0.03 -0.03 -0.04 0.03 10 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.09 0.00 -0.00 0.08 11 1 -0.00 -0.00 0.00 -0.20 -0.25 0.14 -0.16 -0.20 0.12 12 1 -0.00 -0.00 0.00 -0.08 -0.09 0.43 -0.06 -0.08 0.36 13 1 0.00 0.00 0.00 0.10 0.13 0.25 0.08 0.10 0.20 14 1 0.00 0.00 -0.00 -0.05 -0.06 0.10 -0.04 -0.05 0.08 15 6 0.00 -0.00 0.00 -0.04 0.01 0.09 0.03 -0.01 -0.06 16 6 -0.00 0.00 0.00 -0.01 0.05 -0.05 0.01 -0.03 0.04 17 1 0.00 -0.00 -0.00 0.05 -0.06 -0.09 -0.03 0.04 0.06 18 6 -0.00 0.00 0.00 0.04 -0.09 0.03 -0.03 0.06 -0.02 19 6 0.00 -0.00 -0.00 -0.03 0.01 0.08 0.02 -0.01 -0.06 20 6 -0.00 0.00 -0.00 -0.04 0.10 -0.02 0.03 -0.06 0.02 21 6 0.00 -0.00 0.00 0.04 -0.05 -0.03 -0.03 0.04 0.02 22 1 -0.00 0.00 -0.00 0.03 0.00 -0.09 -0.03 -0.01 0.06 23 1 -0.00 0.00 0.00 0.19 -0.27 -0.12 -0.12 0.18 0.08 24 1 -0.00 0.00 0.00 0.18 -0.07 -0.41 -0.12 0.05 0.29 25 1 0.00 -0.00 0.00 -0.01 0.17 -0.25 0.01 -0.12 0.17 26 6 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.02 27 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 28 6 -0.10 -0.11 -0.05 0.00 -0.00 -0.00 -0.01 0.01 0.00 29 1 0.13 0.45 0.22 -0.00 -0.01 -0.01 0.02 0.07 0.05 30 1 0.39 0.44 -0.05 -0.02 0.02 -0.00 0.07 -0.10 0.02 31 1 0.41 0.23 0.34 -0.00 0.01 0.02 0.04 -0.04 -0.10 32 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 35 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 -0.00 -0.02 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 37 1 -0.00 0.01 -0.07 0.00 -0.00 0.00 -0.00 0.01 0.00 38 1 0.03 -0.07 0.03 -0.00 0.00 0.00 0.01 -0.01 -0.02 39 1 0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 40 1 -0.03 -0.02 -0.01 0.03 -0.09 0.01 -0.11 0.38 -0.03 41 1 -0.02 -0.01 -0.01 0.02 -0.02 -0.09 -0.05 0.10 0.35 42 1 0.03 0.00 0.00 -0.00 0.06 -0.00 0.06 -0.24 0.00 43 1 0.03 0.01 -0.00 0.01 0.01 0.05 -0.02 -0.07 -0.22 91 92 93 A A A Frequencies -- 1471.1674 1482.1581 1485.3388 Red. masses -- 1.2759 1.0531 1.0947 Frc consts -- 1.6271 1.3630 1.4230 IR Inten -- 4.5981 2.9340 6.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.00 -0.02 -0.01 -0.00 -0.05 -0.04 2 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.02 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 11 1 0.07 0.09 -0.05 -0.00 -0.00 0.00 -0.01 -0.01 0.00 12 1 0.03 0.03 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.03 -0.04 -0.08 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 14 1 0.02 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.00 15 6 -0.02 -0.00 0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.01 16 6 -0.01 0.03 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 17 1 0.04 -0.05 -0.05 -0.00 0.01 0.00 -0.02 0.03 0.01 18 6 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 19 6 -0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.01 0.00 20 6 -0.02 0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 21 6 0.02 -0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 22 1 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 0.01 0.01 23 1 0.10 -0.14 -0.06 -0.01 0.01 0.00 -0.02 0.03 0.00 24 1 0.09 -0.04 -0.20 0.00 0.00 -0.00 -0.00 0.01 -0.01 25 1 -0.00 0.06 -0.11 -0.00 0.01 -0.01 -0.01 0.03 -0.03 26 6 0.01 -0.05 -0.03 0.01 -0.01 -0.00 0.03 -0.02 -0.01 27 6 -0.01 -0.00 -0.01 -0.01 0.02 -0.02 -0.02 -0.00 0.01 28 6 -0.01 0.01 0.00 -0.01 0.03 -0.04 -0.02 0.00 0.02 29 1 0.03 0.10 0.07 0.05 -0.25 0.62 0.05 0.30 -0.10 30 1 0.11 -0.15 0.03 0.52 -0.09 0.04 0.00 -0.28 0.05 31 1 0.06 -0.06 -0.15 -0.42 -0.07 -0.01 0.30 -0.09 -0.30 32 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 34 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 35 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 0.00 0.00 0.03 -0.00 0.02 -0.03 -0.00 -0.01 37 1 -0.00 0.02 0.00 0.00 -0.03 0.02 -0.00 0.03 -0.02 38 1 0.02 -0.02 -0.03 -0.02 0.00 0.06 -0.02 0.01 0.05 39 1 -0.03 -0.03 -0.01 0.05 0.01 0.03 0.04 0.03 0.02 40 1 -0.14 0.51 -0.05 -0.06 0.04 -0.01 -0.06 0.20 -0.02 41 1 -0.06 0.13 0.48 0.03 0.02 0.05 -0.10 0.02 0.18 42 1 0.05 -0.31 0.01 -0.02 0.19 -0.00 -0.10 0.50 -0.02 43 1 0.00 -0.09 -0.30 -0.00 0.04 0.17 0.03 0.15 0.49 94 95 96 A A A Frequencies -- 1490.3539 1504.9396 1510.9098 Red. masses -- 1.0689 2.0787 1.1167 Frc consts -- 1.3989 2.7738 1.5020 IR Inten -- 2.9210 21.0531 2.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 3 8 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 -0.06 -0.07 -0.00 -0.01 -0.01 -0.00 5 6 0.00 0.00 -0.00 0.05 0.07 -0.06 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.03 0.04 0.10 0.01 0.01 0.02 7 6 -0.00 -0.00 -0.00 -0.04 -0.05 -0.02 -0.01 -0.01 -0.00 8 6 0.00 0.00 -0.00 0.05 0.06 -0.06 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.04 0.05 0.09 0.01 0.01 0.01 10 1 -0.00 0.00 -0.00 -0.20 -0.26 -0.27 -0.03 -0.04 -0.04 11 1 -0.00 -0.00 0.00 -0.21 -0.26 0.04 -0.03 -0.04 0.01 12 1 -0.00 -0.00 0.00 -0.05 -0.06 -0.03 -0.01 -0.01 -0.01 13 1 -0.00 -0.00 -0.00 -0.18 -0.23 -0.23 -0.03 -0.04 -0.04 14 1 -0.00 -0.00 0.00 -0.18 -0.23 0.04 -0.03 -0.04 0.01 15 6 -0.00 0.01 -0.00 0.04 -0.07 0.01 -0.01 0.01 -0.00 16 6 0.00 -0.00 -0.00 -0.05 0.06 0.05 0.01 -0.01 -0.01 17 1 -0.01 0.01 0.00 0.12 -0.23 -0.02 -0.02 0.04 0.00 18 6 0.00 -0.00 0.00 0.00 0.04 -0.08 -0.00 -0.01 0.01 19 6 -0.00 0.00 0.00 0.02 -0.05 0.02 -0.00 0.01 -0.00 20 6 0.00 -0.00 -0.00 -0.04 0.05 0.04 0.01 -0.01 -0.01 21 6 0.00 -0.00 0.00 -0.00 0.05 -0.07 -0.00 -0.01 0.01 22 1 0.00 0.01 -0.00 0.06 -0.25 0.22 -0.01 0.05 -0.04 23 1 -0.01 0.01 -0.00 0.14 -0.25 -0.02 -0.03 0.04 0.00 24 1 0.00 0.00 -0.01 0.03 -0.06 0.02 -0.01 0.01 -0.00 25 1 -0.00 0.02 -0.02 0.06 -0.23 0.19 -0.01 0.04 -0.04 26 6 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 -0.08 -0.28 -0.16 0.00 0.00 -0.00 -0.01 -0.06 0.02 30 1 -0.26 0.44 -0.09 -0.00 -0.00 0.00 0.01 0.05 -0.01 31 1 -0.21 0.17 0.43 0.00 0.00 -0.00 -0.07 0.01 0.04 32 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 33 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.05 34 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.04 0.01 35 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 36 1 0.03 -0.00 -0.00 0.02 -0.00 -0.00 -0.49 0.08 0.02 37 1 0.00 -0.03 -0.00 0.00 -0.02 0.00 -0.06 0.49 -0.04 38 1 -0.03 0.02 0.08 -0.01 0.01 0.02 0.18 -0.12 -0.43 39 1 0.06 0.05 0.04 0.02 0.02 0.01 -0.32 -0.27 -0.20 40 1 -0.10 0.35 -0.03 -0.00 0.01 -0.00 -0.02 0.02 -0.00 41 1 -0.07 0.08 0.32 -0.00 0.00 0.01 0.01 0.01 0.01 42 1 -0.05 0.22 -0.01 -0.02 0.05 -0.00 -0.02 0.06 0.00 43 1 0.01 0.06 0.22 -0.01 0.01 0.04 -0.01 0.01 0.06 97 98 99 A A A Frequencies -- 1511.7232 1519.2267 1603.6030 Red. masses -- 1.9770 1.1045 5.2873 Frc consts -- 2.6619 1.5020 8.0108 IR Inten -- 7.0853 0.3699 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 0.01 0.00 2 6 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.00 3 8 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 -0.06 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.15 5 6 0.04 0.05 -0.05 0.00 0.00 -0.00 0.03 0.03 -0.08 6 6 0.03 0.03 0.08 0.00 0.00 0.00 0.02 0.03 0.14 7 6 -0.03 -0.04 -0.02 -0.00 -0.00 -0.00 0.02 0.03 -0.21 8 6 0.04 0.05 -0.04 0.00 0.00 -0.00 -0.01 -0.02 0.10 9 6 0.03 0.03 0.07 0.00 0.00 0.00 -0.04 -0.05 -0.13 10 1 -0.16 -0.20 -0.21 -0.00 -0.00 -0.00 0.13 0.16 0.13 11 1 -0.16 -0.20 0.04 -0.00 -0.00 0.00 0.04 0.06 0.09 12 1 -0.04 -0.05 -0.03 -0.00 -0.00 -0.00 -0.06 -0.07 0.29 13 1 -0.14 -0.18 -0.18 -0.00 -0.00 -0.00 -0.10 -0.13 -0.04 14 1 -0.14 -0.17 0.03 -0.00 -0.00 0.00 -0.05 -0.07 -0.05 15 6 -0.04 0.08 -0.01 -0.00 0.00 0.00 0.07 0.00 -0.21 16 6 0.05 -0.06 -0.05 0.00 -0.00 -0.00 -0.05 0.03 0.11 17 1 -0.13 0.26 0.02 -0.00 0.01 -0.00 0.03 -0.10 0.08 18 6 -0.00 -0.05 0.09 -0.00 -0.00 0.00 0.03 0.07 -0.19 19 6 -0.02 0.06 -0.03 -0.00 0.00 -0.00 -0.10 0.02 0.27 20 6 0.05 -0.06 -0.04 0.00 -0.00 -0.00 0.06 -0.02 -0.14 21 6 -0.00 -0.05 0.08 0.00 -0.00 0.00 -0.01 -0.11 0.19 22 1 -0.07 0.30 -0.26 -0.00 0.01 -0.01 -0.08 0.29 -0.21 23 1 -0.16 0.27 0.02 -0.00 0.01 -0.00 -0.01 0.10 -0.13 24 1 -0.03 0.07 -0.03 -0.00 0.00 -0.00 0.17 -0.09 -0.37 25 1 -0.07 0.26 -0.22 -0.00 0.01 -0.01 0.09 -0.20 0.08 26 6 -0.01 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 0.01 0.01 -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 1 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 31 1 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 32 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 33 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 0.00 34 6 -0.01 0.02 -0.00 0.04 -0.05 0.01 0.00 -0.00 -0.00 35 8 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.17 -0.03 -0.00 -0.48 0.06 -0.02 0.00 -0.00 0.00 37 1 0.02 -0.17 0.02 -0.05 0.48 -0.06 0.00 -0.00 -0.00 38 1 -0.04 0.03 0.10 -0.19 0.12 0.46 0.00 -0.00 -0.00 39 1 0.07 0.07 0.05 0.37 0.25 0.23 -0.00 -0.00 -0.00 40 1 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.00 -0.01 0.00 41 1 0.01 -0.00 -0.02 0.02 -0.00 -0.02 -0.01 -0.00 -0.01 42 1 0.02 -0.11 0.01 0.02 -0.07 0.00 0.01 -0.03 0.00 43 1 -0.01 -0.04 -0.11 0.00 -0.02 -0.08 -0.02 -0.00 -0.02 100 101 102 A A A Frequencies -- 1609.0642 1618.1056 1622.8121 Red. masses -- 5.3984 5.4560 5.4565 Frc consts -- 8.2349 8.4166 8.4665 IR Inten -- 0.4847 29.5020 8.7277 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 0.00 0.00 2 6 -0.01 -0.00 0.04 0.00 -0.01 -0.00 -0.01 0.00 0.01 3 8 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 4 6 0.03 0.03 -0.23 0.09 0.11 -0.01 0.07 0.09 -0.00 5 6 -0.06 -0.07 0.12 -0.16 -0.19 0.01 -0.12 -0.15 0.01 6 6 -0.02 -0.02 -0.18 0.13 0.16 0.10 0.09 0.12 0.07 7 6 -0.04 -0.05 0.29 -0.08 -0.10 0.01 -0.06 -0.07 0.01 8 6 0.05 0.06 -0.15 0.16 0.20 -0.03 0.11 0.14 -0.02 9 6 0.04 0.05 0.18 -0.12 -0.15 -0.07 -0.09 -0.12 -0.06 10 1 -0.18 -0.22 -0.16 0.07 0.10 0.24 0.07 0.08 0.18 11 1 -0.10 -0.13 -0.10 -0.20 -0.25 0.12 -0.15 -0.18 0.09 12 1 0.07 0.09 -0.40 -0.07 -0.09 -0.09 -0.05 -0.06 -0.06 13 1 0.13 0.16 0.03 -0.10 -0.13 -0.26 -0.07 -0.09 -0.19 14 1 0.10 0.12 0.05 0.15 0.19 -0.15 0.12 0.15 -0.11 15 6 0.05 0.00 -0.16 -0.06 0.09 0.03 0.07 -0.13 -0.01 16 6 -0.04 0.02 0.08 0.10 -0.17 -0.01 -0.12 0.23 0.00 17 1 0.02 -0.08 0.06 -0.11 0.17 0.09 0.15 -0.23 -0.13 18 6 0.02 0.05 -0.13 -0.06 0.14 -0.05 0.07 -0.19 0.09 19 6 -0.07 0.01 0.19 0.06 -0.09 -0.04 -0.07 0.11 0.02 20 6 0.04 -0.02 -0.10 -0.10 0.17 0.03 0.13 -0.22 -0.02 21 6 -0.01 -0.07 0.14 0.05 -0.12 0.03 -0.07 0.17 -0.07 22 1 -0.06 0.21 -0.14 0.02 0.05 -0.13 -0.01 -0.12 0.22 23 1 -0.02 0.08 -0.09 0.14 -0.23 -0.05 -0.18 0.28 0.08 24 1 0.12 -0.06 -0.26 -0.00 -0.07 0.13 -0.02 0.10 -0.12 25 1 0.06 -0.14 0.06 -0.01 -0.10 0.19 0.00 0.15 -0.26 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 8 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 1 0.05 -0.03 -0.00 0.00 0.01 0.00 0.02 -0.01 0.00 43 1 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 103 104 105 A A A Frequencies -- 2957.9795 3007.1545 3011.4007 Red. masses -- 1.0725 1.0620 1.0617 Frc consts -- 5.5289 5.6585 5.6727 IR Inten -- 109.7116 7.8794 74.5716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.04 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 8 -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 0.00 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 0.01 0.01 -0.01 0.01 0.01 -0.01 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 6 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.02 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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 30 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 31 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 32 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 0.01 0.00 -0.00 0.03 0.02 0.02 -0.04 -0.02 -0.03 34 6 -0.08 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 35 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.05 -0.14 0.02 0.02 0.08 -0.01 -0.02 -0.09 0.01 37 1 0.96 0.16 0.02 -0.04 -0.01 -0.00 0.04 0.01 0.00 38 1 -0.09 -0.05 -0.02 -0.51 -0.25 -0.11 0.62 0.31 0.13 39 1 -0.04 0.01 0.05 0.15 -0.01 -0.17 -0.20 0.01 0.24 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.00 -0.08 41 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.02 42 1 0.00 -0.00 0.00 0.02 -0.01 0.70 0.02 -0.01 0.57 43 1 0.00 -0.00 0.00 -0.07 0.30 -0.12 -0.05 0.22 -0.09 106 107 108 A A A Frequencies -- 3022.9784 3032.5752 3058.7075 Red. masses -- 1.0602 1.0374 1.0932 Frc consts -- 5.7085 5.6212 6.0261 IR Inten -- 13.8247 43.7962 16.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.06 0.04 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 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 0.00 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 -0.01 -0.01 0.01 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 6 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 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 0.02 -0.06 -0.01 0.01 -0.02 -0.00 0.00 0.01 -0.04 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.00 -0.00 0.00 29 1 -0.16 0.05 0.04 0.60 -0.18 -0.13 0.03 -0.01 -0.00 30 1 0.02 -0.02 -0.16 -0.06 0.05 0.48 0.00 -0.00 -0.03 31 1 0.04 -0.17 0.09 -0.11 0.44 -0.24 -0.01 0.03 -0.01 32 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 34 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.03 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.05 0.00 0.07 40 1 -0.03 -0.01 0.43 -0.01 -0.00 0.12 -0.04 0.01 0.51 41 1 -0.17 0.76 -0.28 -0.05 0.25 -0.09 0.03 -0.12 0.04 42 1 0.00 -0.00 0.12 0.00 0.00 0.02 -0.00 -0.01 -0.29 43 1 0.02 -0.07 0.02 0.01 -0.05 0.02 -0.17 0.73 -0.24 109 110 111 A A A Frequencies -- 3063.3261 3071.6691 3073.5412 Red. masses -- 1.0946 1.0986 1.1016 Frc consts -- 6.0517 6.1074 6.1312 IR Inten -- 71.4607 49.5301 25.1958 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 0.03 -0.03 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 8 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 -0.00 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 0.01 0.01 -0.01 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 6 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 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 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.07 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 -0.01 0.01 29 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.09 31 1 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.09 -0.05 32 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 6 0.06 0.01 -0.05 -0.04 -0.01 0.02 0.00 0.00 -0.00 34 6 -0.01 -0.04 0.01 -0.03 -0.07 0.01 0.00 -0.00 0.00 35 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 0.11 0.52 -0.09 0.17 0.79 -0.14 0.00 0.02 -0.00 37 1 -0.00 -0.01 0.00 0.17 0.01 0.01 -0.01 -0.00 0.00 38 1 -0.21 -0.11 -0.06 0.25 0.12 0.07 -0.01 -0.01 -0.00 39 1 -0.48 0.04 0.63 0.27 -0.02 -0.36 -0.02 0.00 0.03 40 1 0.01 -0.00 -0.07 -0.00 0.00 0.03 -0.05 0.02 0.71 41 1 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.09 -0.41 0.14 42 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.25 43 1 0.01 -0.04 0.01 -0.01 0.03 -0.01 0.10 -0.42 0.14 112 113 114 A A A Frequencies -- 3097.7871 3108.8410 3121.2516 Red. masses -- 1.1019 1.1023 1.0833 Frc consts -- 6.2299 6.2767 6.2182 IR Inten -- 42.1472 18.9877 5.1865 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 8 -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 -0.01 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.04 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.03 0.01 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.08 -0.10 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.11 0.51 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.32 -0.40 -0.13 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.28 0.34 -0.45 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.11 15 6 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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.02 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.06 24 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 0.01 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.04 26 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -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 -0.07 0.06 0.01 0.01 0.03 -0.09 0.00 -0.00 0.00 29 1 0.69 -0.19 -0.15 -0.14 0.05 0.01 -0.00 0.00 0.00 30 1 0.02 -0.02 -0.30 -0.09 0.10 0.78 0.00 -0.00 0.00 31 1 0.11 -0.52 0.29 0.12 -0.49 0.25 -0.00 0.00 -0.00 32 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 34 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.00 0.11 0.00 -0.00 -0.00 41 1 0.01 -0.05 0.02 0.01 -0.07 0.02 0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 43 1 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3123.0446 3130.9554 3132.7199 Red. masses -- 1.0834 1.0881 1.0882 Frc consts -- 6.2258 6.2842 6.2921 IR Inten -- 4.3167 31.9381 57.4112 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 8 -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 0.01 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.02 0.03 -0.04 0.00 0.00 -0.01 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 -0.01 -0.01 -0.06 -0.00 -0.00 -0.01 9 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.09 0.11 -0.15 0.00 0.00 -0.00 11 1 0.01 0.01 0.04 0.11 0.14 0.68 0.02 0.03 0.12 12 1 -0.04 -0.05 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 13 1 0.03 0.04 -0.05 -0.29 -0.35 0.46 -0.05 -0.06 0.08 14 1 0.00 0.00 0.01 -0.02 -0.02 -0.10 -0.00 -0.00 -0.02 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 17 1 -0.01 -0.03 0.10 -0.00 -0.01 0.02 0.01 0.03 -0.09 18 6 -0.03 0.03 0.03 -0.01 0.01 0.01 0.03 -0.03 -0.04 19 6 0.02 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.01 0.01 -0.04 -0.00 -0.00 0.01 0.01 0.02 -0.06 21 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 22 1 0.08 -0.08 -0.09 -0.03 0.03 0.04 0.11 -0.11 -0.14 23 1 -0.08 -0.16 0.49 0.02 0.03 -0.10 -0.11 -0.21 0.65 24 1 -0.20 0.47 -0.16 -0.01 0.01 -0.00 -0.01 0.03 -0.01 25 1 0.32 -0.35 -0.40 0.06 -0.07 -0.08 -0.34 0.37 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 34 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 8 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3151.0243 3153.1643 3161.7027 Red. masses -- 1.0922 1.0932 1.0930 Frc consts -- 6.3892 6.4038 6.4372 IR Inten -- 97.5029 48.3205 8.4847 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 8 -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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.01 7 6 -0.04 -0.05 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.00 8 6 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.01 -0.03 9 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.02 0.03 -0.04 10 1 0.15 0.20 -0.26 -0.03 -0.03 0.05 -0.26 -0.32 0.43 11 1 0.03 0.04 0.21 -0.03 -0.04 -0.18 0.05 0.06 0.27 12 1 0.42 0.52 0.18 -0.24 -0.30 -0.10 0.13 0.16 0.05 13 1 0.13 0.16 -0.22 -0.07 -0.09 0.12 0.04 0.05 -0.07 14 1 0.02 0.03 0.13 -0.01 -0.02 -0.08 -0.00 -0.00 -0.01 15 6 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 0.01 -0.00 -0.00 0.00 17 1 0.01 0.01 -0.04 0.01 0.03 -0.10 0.00 0.01 -0.04 18 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.01 19 6 0.01 -0.03 0.01 0.02 -0.05 0.02 0.01 -0.02 0.01 20 6 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.03 21 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.03 0.03 0.03 22 1 -0.14 0.15 0.17 -0.16 0.17 0.20 0.30 -0.31 -0.37 23 1 0.01 0.02 -0.06 0.04 0.07 -0.24 0.05 0.10 -0.29 24 1 -0.13 0.31 -0.11 -0.26 0.62 -0.21 -0.10 0.23 -0.08 25 1 -0.08 0.09 0.11 -0.16 0.17 0.20 -0.05 0.05 0.06 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 8 -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 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3164.8709 3169.2924 3172.4078 Red. masses -- 1.0903 1.0904 1.0906 Frc consts -- 6.4344 6.4530 6.4666 IR Inten -- 34.8118 39.9510 21.6990 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 8 -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 -0.02 -0.02 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.02 0.03 -0.04 -0.00 -0.00 0.00 10 1 -0.03 -0.04 0.05 -0.28 -0.36 0.48 0.02 0.02 -0.03 11 1 -0.00 -0.00 -0.02 0.03 0.04 0.20 -0.00 -0.00 -0.02 12 1 -0.04 -0.05 -0.02 0.06 0.08 0.02 -0.01 -0.01 -0.00 13 1 -0.09 -0.11 0.14 0.02 0.03 -0.03 -0.01 -0.01 0.01 14 1 0.17 0.21 0.93 -0.00 -0.00 -0.02 0.01 0.01 0.05 15 6 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 -0.01 0.01 0.03 -0.08 17 1 0.01 0.02 -0.05 -0.01 -0.03 0.09 -0.10 -0.30 0.92 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.03 -0.03 -0.04 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 -0.34 0.36 0.42 0.03 -0.03 -0.03 23 1 0.00 0.00 -0.01 -0.03 -0.07 0.21 0.01 0.02 -0.05 24 1 -0.00 0.01 -0.00 0.04 -0.10 0.03 -0.02 0.05 -0.02 25 1 0.00 -0.00 -0.00 0.02 -0.02 -0.02 -0.09 0.10 0.11 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 8 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.01 43 1 0.00 -0.00 0.00 0.00 -0.01 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 297.14907 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5339.529900 8691.772921 11614.241394 X 0.999996 0.002604 0.000881 Y -0.002611 0.999965 0.007995 Z -0.000860 -0.007997 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01622 0.00997 0.00746 Rotational constants (GHZ): 0.33800 0.20764 0.15539 Zero-point vibrational energy 931281.5 (Joules/Mol) 222.58162 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.33 41.07 55.01 61.88 70.76 (Kelvin) 105.02 112.73 176.28 221.38 264.82 295.34 318.69 320.01 336.49 366.34 392.70 478.42 502.39 518.09 544.22 569.43 599.32 607.20 691.75 722.83 744.13 812.21 891.13 912.59 915.30 922.49 937.03 974.42 1015.55 1025.39 1031.47 1076.40 1097.51 1110.94 1123.10 1198.21 1220.02 1227.84 1257.95 1299.27 1311.04 1319.53 1350.96 1364.13 1375.53 1388.41 1397.82 1438.69 1448.17 1459.12 1460.94 1474.16 1498.82 1503.64 1514.25 1533.91 1536.99 1549.02 1562.37 1584.40 1612.98 1636.88 1650.09 1675.41 1677.40 1679.61 1694.78 1702.68 1715.19 1750.64 1772.04 1786.23 1810.90 1845.06 1888.23 1893.72 1905.38 1917.86 1932.17 1969.06 1983.11 1989.73 2012.30 2109.30 2115.04 2116.68 2132.49 2137.07 2144.29 2165.27 2173.86 2175.03 2185.83 2307.23 2315.08 2328.09 2334.86 4255.87 4326.62 4332.73 4349.39 4363.20 4400.80 4407.44 4419.45 4422.14 4457.02 4472.93 4490.78 4493.36 4504.75 4507.29 4533.62 4536.70 4548.99 4553.54 4559.90 4564.39 Zero-point correction= 0.354706 (Hartree/Particle) Thermal correction to Energy= 0.374495 Thermal correction to Enthalpy= 0.375439 Thermal correction to Gibbs Free Energy= 0.304301 Sum of electronic and zero-point Energies= -962.275047 Sum of electronic and thermal Energies= -962.255258 Sum of electronic and thermal Enthalpies= -962.254314 Sum of electronic and thermal Free Energies= -962.325452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 234.999 77.815 149.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.964 Rotational 0.889 2.981 34.643 Vibrational 233.222 71.854 72.115 Vibration 1 0.593 1.985 6.227 Vibration 2 0.593 1.984 5.928 Vibration 3 0.594 1.982 5.349 Vibration 4 0.595 1.980 5.116 Vibration 5 0.595 1.978 4.850 Vibration 6 0.599 1.967 4.071 Vibration 7 0.600 1.964 3.932 Vibration 8 0.610 1.930 3.060 Vibration 9 0.619 1.898 2.624 Vibration 10 0.631 1.862 2.287 Vibration 11 0.640 1.832 2.085 Vibration 12 0.648 1.808 1.947 Vibration 13 0.648 1.807 1.939 Vibration 14 0.654 1.789 1.849 Vibration 15 0.665 1.755 1.698 Vibration 16 0.676 1.723 1.578 Vibration 17 0.714 1.611 1.248 Vibration 18 0.726 1.577 1.170 Vibration 19 0.735 1.554 1.122 Vibration 20 0.749 1.516 1.046 Vibration 21 0.763 1.479 0.978 Vibration 22 0.780 1.434 0.904 Vibration 23 0.784 1.422 0.885 Vibration 24 0.837 1.293 0.708 Vibration 25 0.858 1.245 0.652 Vibration 26 0.872 1.212 0.616 Vibration 27 0.920 1.108 0.515 Vibration 28 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.107464-139 -139.968738 -322.289929 Total V=0 0.153014D+24 23.184731 53.384817 Vib (Bot) 0.642244-155 -155.192300 -357.343476 Vib (Bot) 1 0.843354D+01 0.926010 2.132216 Vib (Bot) 2 0.725331D+01 0.860536 1.981458 Vib (Bot) 3 0.541251D+01 0.733399 1.688712 Vib (Bot) 4 0.480978D+01 0.682126 1.570652 Vib (Bot) 5 0.420361D+01 0.623623 1.435944 Vib (Bot) 6 0.282436D+01 0.450920 1.038283 Vib (Bot) 7 0.262907D+01 0.419801 0.966628 Vib (Bot) 8 0.166692D+01 0.221915 0.510979 Vib (Bot) 9 0.131630D+01 0.119356 0.274828 Vib (Bot) 10 0.108971D+01 0.037309 0.085907 Vib (Bot) 11 0.969391D+00 -0.013501 -0.031087 Vib (Bot) 12 0.892440D+00 -0.049421 -0.113796 Vib (Bot) 13 0.888415D+00 -0.051384 -0.118316 Vib (Bot) 14 0.840711D+00 -0.075353 -0.173507 Vib (Bot) 15 0.764837D+00 -0.116431 -0.268093 Vib (Bot) 16 0.707009D+00 -0.150575 -0.346712 Vib (Bot) 17 0.561040D+00 -0.251006 -0.577963 Vib (Bot) 18 0.528661D+00 -0.276823 -0.637409 Vib (Bot) 19 0.508980D+00 -0.293299 -0.675346 Vib (Bot) 20 0.478581D+00 -0.320044 -0.736929 Vib (Bot) 21 0.451734D+00 -0.345117 -0.794662 Vib (Bot) 22 0.422641D+00 -0.374028 -0.861232 Vib (Bot) 23 0.415420D+00 -0.381513 -0.878466 Vib (Bot) 24 0.347620D+00 -0.458895 -1.056646 Vib (Bot) 25 0.326444D+00 -0.486191 -1.119495 Vib (Bot) 26 0.312894D+00 -0.504603 -1.161892 Vib (Bot) 27 0.274111D+00 -0.562073 -1.294222 Vib (Bot) 28 0.236272D+00 -0.626588 -1.442772 Vib (V=0) 0.914470D+08 7.961169 18.331270 Vib (V=0) 1 0.894835D+01 0.951743 2.191469 Vib (V=0) 2 0.777052D+01 0.890450 2.050337 Vib (V=0) 3 0.593555D+01 0.773461 1.780960 Vib (V=0) 4 0.533570D+01 0.727192 1.674421 Vib (V=0) 5 0.473324D+01 0.675159 1.554611 Vib (V=0) 6 0.336828D+01 0.527408 1.214402 Vib (V=0) 7 0.317619D+01 0.501906 1.155682 Vib (V=0) 8 0.224030D+01 0.350305 0.806608 Vib (V=0) 9 0.190807D+01 0.280594 0.646091 Vib (V=0) 10 0.169894D+01 0.230178 0.530005 Vib (V=0) 11 0.159074D+01 0.201600 0.464201 Vib (V=0) 12 0.152296D+01 0.182689 0.420656 Vib (V=0) 13 0.151945D+01 0.181687 0.418350 Vib (V=0) 14 0.147816D+01 0.169721 0.390797 Vib (V=0) 15 0.141377D+01 0.150379 0.346260 Vib (V=0) 16 0.136595D+01 0.135433 0.311847 Vib (V=0) 17 0.125151D+01 0.097434 0.224350 Vib (V=0) 18 0.122766D+01 0.089076 0.205106 Vib (V=0) 19 0.121349D+01 0.084034 0.193497 Vib (V=0) 20 0.119213D+01 0.076323 0.175739 Vib (V=0) 21 0.117384D+01 0.069610 0.160283 Vib (V=0) 22 0.115470D+01 0.062467 0.143836 Vib (V=0) 23 0.115006D+01 0.060719 0.139811 Vib (V=0) 24 0.110897D+01 0.044918 0.103428 Vib (V=0) 25 0.109713D+01 0.040259 0.092699 Vib (V=0) 26 0.108983D+01 0.037360 0.086024 Vib (V=0) 27 0.107021D+01 0.029468 0.067853 Vib (V=0) 28 0.105301D+01 0.022434 0.051657 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201333D+09 8.303915 19.120472 Rotational 0.831087D+07 6.919647 15.933075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004192 0.000001615 -0.000016281 2 6 0.000012421 -0.000009449 0.000014410 3 8 -0.000010966 0.000000129 -0.000004474 4 6 -0.000013027 0.000008280 -0.000003492 5 6 -0.000002587 0.000006511 0.000000968 6 6 0.000004844 -0.000006030 -0.000002594 7 6 -0.000003672 -0.000004002 -0.000003837 8 6 0.000002417 0.000005253 0.000003033 9 6 0.000007864 -0.000002109 0.000001114 10 1 -0.000000359 -0.000000217 0.000000712 11 1 -0.000000895 -0.000000469 0.000000041 12 1 -0.000000241 0.000000902 -0.000000863 13 1 -0.000000258 0.000001629 -0.000000713 14 1 0.000000423 0.000000198 0.000000427 15 6 0.000007312 0.000004537 0.000004373 16 6 -0.000000260 0.000003837 -0.000006696 17 1 -0.000000661 -0.000000430 0.000003671 18 6 -0.000008570 -0.000002023 -0.000001033 19 6 0.000009025 0.000000318 0.000009784 20 6 0.000006028 0.000012039 -0.000007473 21 6 -0.000007418 -0.000014273 0.000002430 22 1 0.000000242 0.000000683 0.000000562 23 1 -0.000000789 -0.000000521 0.000001889 24 1 -0.000000620 0.000000391 0.000000029 25 1 0.000003708 0.000000030 -0.000000125 26 6 0.000002626 -0.000000688 -0.000002529 27 6 -0.000005718 -0.000003175 -0.000000672 28 6 0.000001600 0.000000009 0.000001360 29 1 -0.000000256 -0.000000569 -0.000000272 30 1 0.000000370 -0.000000148 0.000000566 31 1 0.000000106 -0.000001082 0.000000241 32 8 0.000003434 -0.000006502 0.000003803 33 6 -0.000000137 0.000008050 -0.000004815 34 6 -0.000004081 -0.000000886 0.000001008 35 8 0.000002146 0.000002408 -0.000001178 36 1 0.000000174 -0.000000353 -0.000000842 37 1 -0.000000264 -0.000001957 -0.000000839 38 1 0.000000151 -0.000001422 0.000001070 39 1 -0.000000924 -0.000002171 0.000000808 40 1 0.000000169 0.000000662 0.000001376 41 1 -0.000000497 -0.000000219 -0.000000398 42 1 0.000001408 0.000001121 0.000004423 43 1 -0.000000077 0.000000096 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016281 RMS 0.000004525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011859 RMS 0.000002031 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 --- 0.00150 0.00193 0.00245 0.00283 0.00394 Eigenvalues --- 0.00507 0.00533 0.00560 0.01405 0.01507 Eigenvalues --- 0.01639 0.01652 0.01749 0.01811 0.02028 Eigenvalues --- 0.02098 0.02261 0.02311 0.02403 0.02447 Eigenvalues --- 0.02544 0.02610 0.02760 0.02771 0.02949 Eigenvalues --- 0.02964 0.03177 0.03724 0.03755 0.04006 Eigenvalues --- 0.04157 0.04287 0.04379 0.04451 0.04532 Eigenvalues --- 0.04978 0.05663 0.06346 0.06404 0.07187 Eigenvalues --- 0.07325 0.08797 0.08870 0.08964 0.09376 Eigenvalues --- 0.09444 0.09722 0.09968 0.10265 0.10424 Eigenvalues --- 0.10839 0.10908 0.11033 0.11366 0.11510 Eigenvalues --- 0.11727 0.12188 0.12202 0.12284 0.12481 Eigenvalues --- 0.12636 0.13141 0.14486 0.15286 0.15366 Eigenvalues --- 0.17088 0.17710 0.18187 0.18707 0.19189 Eigenvalues --- 0.19340 0.19490 0.19498 0.20173 0.20453 Eigenvalues --- 0.20853 0.22667 0.24033 0.24274 0.24647 Eigenvalues --- 0.25032 0.25563 0.26173 0.26560 0.27193 Eigenvalues --- 0.28899 0.29579 0.30366 0.30434 0.31341 Eigenvalues --- 0.32332 0.32550 0.32677 0.33172 0.33311 Eigenvalues --- 0.33406 0.33490 0.33637 0.33781 0.34336 Eigenvalues --- 0.34395 0.34517 0.34589 0.34720 0.34752 Eigenvalues --- 0.35049 0.35089 0.35415 0.35601 0.35731 Eigenvalues --- 0.36195 0.37173 0.39598 0.39910 0.40590 Eigenvalues --- 0.40735 0.44877 0.45045 0.45253 0.45366 Eigenvalues --- 0.45779 0.49588 0.49789 Angle between quadratic step and forces= 73.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021734 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99038 0.00001 0.00000 0.00009 0.00009 2.99047 R2 2.87985 0.00000 0.00000 0.00000 0.00000 2.87986 R3 2.06984 -0.00000 0.00000 -0.00001 -0.00001 2.06982 R4 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R5 2.52037 -0.00001 0.00000 -0.00004 -0.00004 2.52033 R6 2.98288 0.00001 0.00000 0.00006 0.00006 2.98294 R7 2.97786 -0.00000 0.00000 -0.00004 -0.00004 2.97782 R8 2.63576 0.00000 0.00000 0.00001 0.00001 2.63577 R9 2.64262 -0.00001 0.00000 -0.00003 -0.00003 2.64259 R10 2.63115 -0.00001 0.00000 -0.00002 -0.00002 2.63112 R11 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R12 2.63204 0.00000 0.00000 0.00001 0.00001 2.63205 R13 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 R14 2.63209 -0.00001 0.00000 -0.00002 -0.00002 2.63207 R15 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R16 2.63315 0.00000 0.00000 0.00001 0.00001 2.63316 R17 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R18 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R19 2.64028 -0.00000 0.00000 -0.00001 -0.00001 2.64026 R20 2.64322 0.00000 0.00000 0.00002 0.00002 2.64325 R21 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04879 R22 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R23 2.63459 -0.00001 0.00000 -0.00003 -0.00003 2.63456 R24 2.05289 0.00000 0.00000 0.00000 0.00000 2.05290 R25 2.62841 0.00000 0.00000 0.00002 0.00002 2.62843 R26 2.05104 0.00000 0.00000 0.00000 0.00000 2.05104 R27 2.63612 -0.00001 0.00000 -0.00003 -0.00003 2.63609 R28 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R29 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R30 2.87906 -0.00000 0.00000 -0.00000 -0.00000 2.87905 R31 2.06639 0.00000 0.00000 0.00000 0.00000 2.06640 R32 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R33 2.88240 0.00000 0.00000 0.00000 0.00000 2.88240 R34 2.73631 -0.00000 0.00000 -0.00003 -0.00003 2.73628 R35 2.72294 0.00000 0.00000 0.00003 0.00003 2.72297 R36 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R37 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R38 2.06270 0.00000 0.00000 0.00000 0.00000 2.06271 R39 2.68278 0.00001 0.00000 0.00003 0.00003 2.68281 R40 2.87603 -0.00000 0.00000 -0.00002 -0.00002 2.87602 R41 2.07010 0.00000 0.00000 -0.00000 -0.00000 2.07010 R42 2.06435 -0.00000 0.00000 -0.00001 -0.00001 2.06435 R43 2.67643 0.00000 0.00000 0.00000 0.00000 2.67644 R44 2.06330 0.00000 0.00000 0.00000 0.00000 2.06331 R45 2.07820 0.00000 0.00000 0.00000 0.00000 2.07820 A1 1.93739 -0.00000 0.00000 -0.00003 -0.00003 1.93736 A2 1.96289 -0.00000 0.00000 -0.00003 -0.00003 1.96286 A3 1.84034 0.00000 0.00000 -0.00003 -0.00003 1.84031 A4 1.93177 0.00000 0.00000 0.00006 0.00006 1.93183 A5 1.90872 0.00000 0.00000 0.00001 0.00001 1.90873 A6 1.87899 -0.00000 0.00000 0.00002 0.00002 1.87901 A7 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A8 1.84955 -0.00000 0.00000 -0.00007 -0.00007 1.84948 A9 1.91510 0.00000 0.00000 0.00001 0.00001 1.91511 A10 1.95328 -0.00000 0.00000 -0.00000 -0.00000 1.95328 A11 1.94530 -0.00000 0.00000 0.00001 0.00001 1.94531 A12 1.85758 0.00000 0.00000 0.00005 0.00005 1.85763 A13 2.03572 -0.00000 0.00000 -0.00003 -0.00003 2.03569 A14 2.19183 0.00000 0.00000 0.00002 0.00002 2.19185 A15 2.05537 0.00000 0.00000 0.00001 0.00001 2.05538 A16 2.11731 0.00000 0.00000 -0.00000 -0.00000 2.11731 A17 2.01721 0.00000 0.00000 -0.00000 -0.00000 2.01720 A18 2.14865 -0.00000 0.00000 0.00001 0.00001 2.14866 A19 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A20 2.09197 0.00000 0.00000 0.00001 0.00001 2.09198 A21 2.09050 -0.00000 0.00000 -0.00001 -0.00001 2.09049 A22 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 A23 2.10502 -0.00000 0.00000 -0.00001 -0.00001 2.10501 A24 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A25 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A26 2.09379 -0.00000 0.00000 0.00000 0.00000 2.09380 A27 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A28 2.11713 -0.00000 0.00000 -0.00001 -0.00001 2.11712 A29 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700 A30 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A31 2.03417 0.00000 0.00000 0.00002 0.00002 2.03419 A32 2.19887 0.00000 0.00000 0.00000 0.00000 2.19887 A33 2.04986 -0.00000 0.00000 -0.00002 -0.00002 2.04985 A34 2.02311 0.00000 0.00000 0.00004 0.00004 2.02316 A35 2.12060 0.00000 0.00000 0.00001 0.00001 2.12061 A36 2.13919 -0.00000 0.00000 -0.00005 -0.00005 2.13914 A37 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A38 2.09155 -0.00000 0.00000 -0.00002 -0.00002 2.09152 A39 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A40 2.07604 -0.00000 0.00000 -0.00001 -0.00001 2.07603 A41 2.10521 0.00000 0.00000 0.00003 0.00003 2.10523 A42 2.10188 -0.00000 0.00000 -0.00002 -0.00002 2.10187 A43 2.09928 0.00000 0.00000 0.00001 0.00001 2.09928 A44 2.09452 -0.00000 0.00000 -0.00002 -0.00002 2.09451 A45 2.08937 0.00000 0.00000 0.00001 0.00001 2.08938 A46 2.11930 0.00000 0.00000 0.00001 0.00001 2.11931 A47 2.09876 -0.00000 0.00000 -0.00002 -0.00002 2.09874 A48 2.06498 0.00000 0.00000 0.00001 0.00001 2.06499 A49 2.03241 0.00000 0.00000 0.00004 0.00004 2.03244 A50 1.86865 -0.00000 0.00000 -0.00003 -0.00003 1.86861 A51 1.92074 -0.00000 0.00000 -0.00000 -0.00000 1.92074 A52 1.90077 0.00000 0.00000 0.00002 0.00002 1.90079 A53 1.87051 -0.00000 0.00000 -0.00002 -0.00002 1.87049 A54 1.86421 0.00000 0.00000 0.00000 0.00000 1.86421 A55 1.95776 -0.00000 0.00000 -0.00001 -0.00001 1.95775 A56 1.96299 -0.00000 0.00000 0.00000 0.00000 1.96299 A57 1.91691 0.00000 0.00000 0.00001 0.00001 1.91692 A58 1.86873 0.00000 0.00000 0.00002 0.00002 1.86875 A59 1.91274 -0.00000 0.00000 -0.00002 -0.00002 1.91272 A60 1.84035 -0.00000 0.00000 -0.00000 -0.00000 1.84035 A61 1.92340 -0.00000 0.00000 -0.00000 -0.00000 1.92340 A62 1.91770 -0.00000 0.00000 -0.00001 -0.00001 1.91769 A63 1.92060 0.00000 0.00000 0.00001 0.00001 1.92060 A64 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A65 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A66 1.89838 -0.00000 0.00000 -0.00000 -0.00000 1.89838 A67 1.89147 -0.00000 0.00000 -0.00002 -0.00002 1.89145 A68 1.79141 -0.00000 0.00000 -0.00002 -0.00002 1.79139 A69 1.93753 -0.00000 0.00000 -0.00001 -0.00001 1.93752 A70 1.89337 -0.00000 0.00000 -0.00002 -0.00002 1.89336 A71 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A72 1.98318 0.00000 0.00000 0.00003 0.00003 1.98320 A73 1.91257 0.00000 0.00000 0.00002 0.00002 1.91258 A74 1.79669 0.00000 0.00000 0.00000 0.00000 1.79669 A75 1.98500 0.00000 0.00000 0.00001 0.00001 1.98501 A76 1.94170 -0.00000 0.00000 -0.00001 -0.00001 1.94169 A77 1.89306 -0.00000 0.00000 0.00000 0.00000 1.89306 A78 1.94020 -0.00000 0.00000 -0.00001 -0.00001 1.94019 A79 1.90491 0.00000 0.00000 0.00000 0.00000 1.90491 A80 1.89898 -0.00000 0.00000 -0.00001 -0.00001 1.89898 D1 0.93103 -0.00000 0.00000 -0.00003 -0.00003 0.93100 D2 3.05628 -0.00000 0.00000 -0.00007 -0.00007 3.05621 D3 -1.22794 0.00000 0.00000 -0.00004 -0.00004 -1.22799 D4 3.10609 0.00000 0.00000 0.00001 0.00001 3.10610 D5 -1.05184 -0.00000 0.00000 -0.00003 -0.00003 -1.05187 D6 0.94712 0.00000 0.00000 -0.00001 -0.00001 0.94711 D7 -1.13417 0.00000 0.00000 -0.00001 -0.00001 -1.13417 D8 0.99109 -0.00000 0.00000 -0.00005 -0.00005 0.99104 D9 2.99005 0.00000 0.00000 -0.00002 -0.00002 2.99003 D10 -2.99655 -0.00000 0.00000 0.00008 0.00008 -2.99646 D11 -0.86565 0.00000 0.00000 0.00010 0.00010 -0.86555 D12 1.15418 -0.00000 0.00000 0.00009 0.00009 1.15427 D13 1.09408 0.00000 0.00000 0.00010 0.00010 1.09418 D14 -3.05821 0.00000 0.00000 0.00012 0.00012 -3.05809 D15 -1.03838 0.00000 0.00000 0.00010 0.00010 -1.03828 D16 -0.97320 -0.00000 0.00000 0.00004 0.00004 -0.97316 D17 1.15770 -0.00000 0.00000 0.00006 0.00006 1.15775 D18 -3.10566 -0.00000 0.00000 0.00004 0.00004 -3.10562 D19 -2.11492 0.00000 0.00000 0.00029 0.00029 -2.11463 D20 1.00160 0.00000 0.00000 0.00028 0.00028 1.00188 D21 0.00112 -0.00000 0.00000 0.00026 0.00026 0.00137 D22 3.11764 -0.00000 0.00000 0.00024 0.00024 3.11788 D23 2.13020 0.00000 0.00000 0.00029 0.00029 2.13049 D24 -1.03646 0.00000 0.00000 0.00028 0.00028 -1.03618 D25 2.49259 0.00000 0.00000 0.00010 0.00010 2.49270 D26 -0.62277 0.00000 0.00000 0.00014 0.00014 -0.62262 D27 0.33735 -0.00000 0.00000 0.00009 0.00009 0.33744 D28 -2.77801 0.00000 0.00000 0.00013 0.00013 -2.77788 D29 -1.79678 -0.00000 0.00000 0.00006 0.00006 -1.79673 D30 1.37105 -0.00000 0.00000 0.00009 0.00009 1.37114 D31 3.11982 -0.00000 0.00000 -0.00004 -0.00004 3.11978 D32 -0.01700 -0.00000 0.00000 -0.00007 -0.00007 -0.01707 D33 0.00127 -0.00000 0.00000 -0.00003 -0.00003 0.00124 D34 -3.13555 -0.00000 0.00000 -0.00006 -0.00006 -3.13561 D35 -3.11452 0.00000 0.00000 0.00003 0.00003 -3.11449 D36 0.03714 0.00000 0.00000 0.00006 0.00006 0.03720 D37 0.00175 0.00000 0.00000 0.00002 0.00002 0.00177 D38 -3.12977 0.00000 0.00000 0.00004 0.00004 -3.12973 D39 -0.00328 0.00000 0.00000 0.00002 0.00002 -0.00325 D40 3.13975 0.00000 0.00000 0.00002 0.00002 3.13976 D41 3.13318 0.00000 0.00000 0.00005 0.00005 3.13323 D42 -0.00698 0.00000 0.00000 0.00005 0.00005 -0.00694 D43 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00221 D44 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D45 -3.14081 -0.00000 0.00000 0.00001 0.00001 -3.14080 D46 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 D47 0.00077 -0.00000 0.00000 -0.00002 -0.00002 0.00075 D48 3.13801 -0.00000 0.00000 -0.00003 -0.00003 3.13797 D49 -3.13947 -0.00000 0.00000 -0.00001 -0.00001 -3.13948 D50 -0.00223 -0.00000 0.00000 -0.00003 -0.00003 -0.00226 D51 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D52 3.12889 -0.00000 0.00000 -0.00002 -0.00002 3.12887 D53 -3.14003 0.00000 0.00000 0.00002 0.00002 -3.14001 D54 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D55 -0.02552 0.00000 0.00000 0.00006 0.00006 -0.02546 D56 3.14091 0.00000 0.00000 0.00004 0.00004 3.14095 D57 3.09216 0.00000 0.00000 0.00002 0.00002 3.09218 D58 -0.02460 0.00000 0.00000 0.00001 0.00001 -0.02459 D59 3.12560 -0.00000 0.00000 -0.00003 -0.00003 3.12556 D60 0.00289 -0.00000 0.00000 -0.00005 -0.00005 0.00284 D61 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D62 -3.11226 -0.00000 0.00000 -0.00001 -0.00001 -3.11227 D63 0.02080 -0.00000 0.00000 -0.00001 -0.00001 0.02079 D64 -3.13267 -0.00000 0.00000 -0.00007 -0.00007 -3.13274 D65 -3.09429 -0.00000 0.00000 -0.00002 -0.00002 -3.09431 D66 0.03543 -0.00000 0.00000 -0.00008 -0.00008 0.03534 D67 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D68 3.12865 0.00000 0.00000 0.00000 0.00000 3.12866 D69 -3.13171 0.00000 0.00000 0.00005 0.00005 -3.13165 D70 -0.00107 0.00000 0.00000 0.00006 0.00006 -0.00101 D71 -0.01193 0.00000 0.00000 0.00002 0.00002 -0.01191 D72 3.12373 0.00000 0.00000 0.00003 0.00003 3.12377 D73 3.14060 0.00000 0.00000 0.00001 0.00001 3.14061 D74 -0.00693 0.00000 0.00000 0.00003 0.00003 -0.00690 D75 0.00763 -0.00000 0.00000 -0.00002 -0.00002 0.00762 D76 3.13069 0.00000 0.00000 -0.00000 -0.00000 3.13069 D77 -3.12805 -0.00000 0.00000 -0.00003 -0.00003 -3.12808 D78 -0.00499 -0.00000 0.00000 -0.00002 -0.00002 -0.00501 D79 -3.07933 -0.00000 0.00000 -0.00011 -0.00011 -3.07943 D80 -0.97150 -0.00000 0.00000 -0.00009 -0.00009 -0.97159 D81 1.07225 -0.00000 0.00000 -0.00008 -0.00008 1.07216 D82 1.08991 -0.00000 0.00000 -0.00010 -0.00010 1.08981 D83 -3.08545 0.00000 0.00000 -0.00009 -0.00009 -3.08554 D84 -1.04170 0.00000 0.00000 -0.00008 -0.00008 -1.04178 D85 -0.92075 -0.00000 0.00000 -0.00010 -0.00010 -0.92085 D86 1.18708 0.00000 0.00000 -0.00009 -0.00009 1.18699 D87 -3.05236 0.00000 0.00000 -0.00008 -0.00008 -3.05244 D88 -3.07437 -0.00000 0.00000 -0.00002 -0.00002 -3.07439 D89 -0.97409 -0.00000 0.00000 -0.00002 -0.00002 -0.97411 D90 1.11578 -0.00000 0.00000 -0.00002 -0.00002 1.11576 D91 1.04738 0.00000 0.00000 -0.00003 -0.00003 1.04736 D92 -3.13552 0.00000 0.00000 -0.00003 -0.00003 -3.13555 D93 -1.04565 0.00000 0.00000 -0.00003 -0.00003 -1.04568 D94 -0.94038 -0.00000 0.00000 -0.00003 -0.00003 -0.94041 D95 1.15990 -0.00000 0.00000 -0.00003 -0.00003 1.15987 D96 -3.03342 -0.00000 0.00000 -0.00003 -0.00003 -3.03345 D97 1.86751 0.00000 0.00000 -0.00014 -0.00014 1.86737 D98 -2.25746 -0.00000 0.00000 -0.00014 -0.00014 -2.25759 D99 -0.22129 -0.00000 0.00000 -0.00015 -0.00015 -0.22144 D100 -2.30135 0.00000 0.00000 0.00011 0.00011 -2.30125 D101 1.82366 0.00000 0.00000 0.00013 0.00013 1.82379 D102 -0.18234 0.00000 0.00000 0.00012 0.00012 -0.18222 D103 0.50285 0.00000 0.00000 0.00013 0.00013 0.50298 D104 -1.57419 0.00000 0.00000 0.00015 0.00015 -1.57404 D105 2.60656 0.00000 0.00000 0.00014 0.00014 2.60670 D106 -0.59745 -0.00000 0.00000 -0.00006 -0.00006 -0.59751 D107 -2.64176 -0.00000 0.00000 -0.00007 -0.00007 -2.64183 D108 1.48186 -0.00000 0.00000 -0.00007 -0.00007 1.48179 D109 1.47611 -0.00000 0.00000 -0.00008 -0.00008 1.47602 D110 -0.56821 -0.00000 0.00000 -0.00009 -0.00009 -0.56830 D111 -2.72777 -0.00000 0.00000 -0.00010 -0.00010 -2.72787 D112 -2.63806 0.00000 0.00000 -0.00004 -0.00004 -2.63810 D113 1.60081 0.00000 0.00000 -0.00005 -0.00005 1.60077 D114 -0.55875 0.00000 0.00000 -0.00005 -0.00005 -0.55880 D115 0.48049 0.00000 0.00000 -0.00003 -0.00003 0.48046 D116 2.58891 0.00000 0.00000 -0.00001 -0.00001 2.58890 D117 -1.59986 0.00000 0.00000 -0.00002 -0.00002 -1.59987 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-4.380596D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5824 -DE/DX = 0.0 ! ! R2 R(1,26) 1.524 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,43) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3337 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5785 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5758 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3948 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3923 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3928 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0855 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3934 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0862 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R20 R(15,21) 1.3987 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0842 -DE/DX = 0.0 ! ! R22 R(16,18) 1.3904 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3942 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3909 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0854 -DE/DX = 0.0 ! ! R27 R(20,21) 1.395 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0861 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0838 -DE/DX = 0.0 ! ! R30 R(26,27) 1.5235 -DE/DX = 0.0 ! ! R31 R(26,40) 1.0935 -DE/DX = 0.0 ! ! R32 R(26,41) 1.095 -DE/DX = 0.0 ! ! R33 R(27,28) 1.5253 -DE/DX = 0.0 ! ! R34 R(27,32) 1.448 -DE/DX = 0.0 ! ! R35 R(27,35) 1.4409 -DE/DX = 0.0 ! ! R36 R(28,29) 1.0921 -DE/DX = 0.0 ! ! R37 R(28,30) 1.0911 -DE/DX = 0.0 ! ! R38 R(28,31) 1.0915 -DE/DX = 0.0 ! ! R39 R(32,33) 1.4197 -DE/DX = 0.0 ! ! R40 R(33,34) 1.5219 -DE/DX = 0.0 ! ! R41 R(33,38) 1.0954 -DE/DX = 0.0 ! ! R42 R(33,39) 1.0924 -DE/DX = 0.0 ! ! R43 R(34,35) 1.4163 -DE/DX = 0.0 ! ! R44 R(34,36) 1.0919 -DE/DX = 0.0 ! ! R45 R(34,37) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,26) 111.0043 -DE/DX = 0.0 ! ! A2 A(2,1,42) 112.4655 -DE/DX = 0.0 ! ! A3 A(2,1,43) 105.4436 -DE/DX = 0.0 ! ! A4 A(26,1,42) 110.6823 -DE/DX = 0.0 ! ! A5 A(26,1,43) 109.3615 -DE/DX = 0.0 ! ! A6 A(42,1,43) 107.6584 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.093 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.9714 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.7272 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.9145 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.4574 -DE/DX = 0.0 ! ! A12 A(4,2,15) 106.4316 -DE/DX = 0.0 ! ! A13 A(2,4,5) 116.6381 -DE/DX = 0.0 ! ! A14 A(2,4,9) 125.5828 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7643 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3132 -DE/DX = 0.0 ! ! A17 A(4,5,14) 115.5774 -DE/DX = 0.0 ! ! A18 A(6,5,14) 123.1088 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.362 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.8611 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.7769 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.0257 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.6087 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.3656 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2319 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9656 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.802 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.3026 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.1491 -DE/DX = 0.0 ! ! A30 A(8,9,10) 118.5458 -DE/DX = 0.0 ! ! A31 A(2,15,16) 116.5493 -DE/DX = 0.0 ! ! A32 A(2,15,21) 125.9861 -DE/DX = 0.0 ! ! A33 A(16,15,21) 117.4486 -DE/DX = 0.0 ! ! A34 A(15,16,17) 115.9159 -DE/DX = 0.0 ! ! A35 A(15,16,18) 121.5016 -DE/DX = 0.0 ! ! A36 A(17,16,18) 122.5664 -DE/DX = 0.0 ! ! A37 A(16,18,19) 120.3789 -DE/DX = 0.0 ! ! A38 A(16,18,25) 119.8367 -DE/DX = 0.0 ! ! A39 A(19,18,25) 119.7809 -DE/DX = 0.0 ! ! A40 A(18,19,20) 118.9486 -DE/DX = 0.0 ! ! A41 A(18,19,24) 120.6195 -DE/DX = 0.0 ! ! A42 A(20,19,24) 120.4289 -DE/DX = 0.0 ! ! A43 A(19,20,21) 120.2797 -DE/DX = 0.0 ! ! A44 A(19,20,23) 120.0074 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.712 -DE/DX = 0.0 ! ! A46 A(15,21,20) 121.427 -DE/DX = 0.0 ! ! A47 A(15,21,22) 120.2499 -DE/DX = 0.0 ! ! A48 A(20,21,22) 118.3145 -DE/DX = 0.0 ! ! A49 A(1,26,27) 116.4482 -DE/DX = 0.0 ! ! A50 A(1,26,40) 107.0655 -DE/DX = 0.0 ! ! A51 A(1,26,41) 110.0505 -DE/DX = 0.0 ! ! A52 A(27,26,40) 108.906 -DE/DX = 0.0 ! ! A53 A(27,26,41) 107.1724 -DE/DX = 0.0 ! ! A54 A(40,26,41) 106.8111 -DE/DX = 0.0 ! ! A55 A(26,27,28) 112.1715 -DE/DX = 0.0 ! ! A56 A(26,27,32) 112.4709 -DE/DX = 0.0 ! ! A57 A(26,27,35) 109.8307 -DE/DX = 0.0 ! ! A58 A(28,27,32) 107.0705 -DE/DX = 0.0 ! ! A59 A(28,27,35) 109.5918 -DE/DX = 0.0 ! ! A60 A(32,27,35) 105.4446 -DE/DX = 0.0 ! ! A61 A(27,28,29) 110.2026 -DE/DX = 0.0 ! ! A62 A(27,28,30) 109.8761 -DE/DX = 0.0 ! ! A63 A(27,28,31) 110.0421 -DE/DX = 0.0 ! ! A64 A(29,28,30) 109.1696 -DE/DX = 0.0 ! ! A65 A(29,28,31) 108.7495 -DE/DX = 0.0 ! ! A66 A(30,28,31) 108.769 -DE/DX = 0.0 ! ! A67 A(27,32,33) 108.3734 -DE/DX = 0.0 ! ! A68 A(32,33,34) 102.6403 -DE/DX = 0.0 ! ! A69 A(32,33,38) 111.0126 -DE/DX = 0.0 ! ! A70 A(32,33,39) 108.4823 -DE/DX = 0.0 ! ! A71 A(34,33,38) 111.2976 -DE/DX = 0.0 ! ! A72 A(34,33,39) 113.6276 -DE/DX = 0.0 ! ! A73 A(38,33,39) 109.582 -DE/DX = 0.0 ! ! A74 A(33,34,35) 102.9428 -DE/DX = 0.0 ! ! A75 A(33,34,36) 113.732 -DE/DX = 0.0 ! ! A76 A(33,34,37) 111.2511 -DE/DX = 0.0 ! ! A77 A(35,34,36) 108.4641 -DE/DX = 0.0 ! ! A78 A(35,34,37) 111.1653 -DE/DX = 0.0 ! ! A79 A(36,34,37) 109.1434 -DE/DX = 0.0 ! ! A80 A(27,35,34) 108.8037 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 53.3438 -DE/DX = 0.0 ! ! D2 D(26,1,2,4) 175.112 -DE/DX = 0.0 ! ! D3 D(26,1,2,15) -70.356 -DE/DX = 0.0 ! ! D4 D(42,1,2,3) 177.9659 -DE/DX = 0.0 ! ! D5 D(42,1,2,4) -60.2659 -DE/DX = 0.0 ! ! D6 D(42,1,2,15) 54.2661 -DE/DX = 0.0 ! ! D7 D(43,1,2,3) -64.9829 -DE/DX = 0.0 ! ! D8 D(43,1,2,4) 56.7853 -DE/DX = 0.0 ! ! D9 D(43,1,2,15) 171.3173 -DE/DX = 0.0 ! ! D10 D(2,1,26,27) -171.6895 -DE/DX = 0.0 ! ! D11 D(2,1,26,40) -49.5982 -DE/DX = 0.0 ! ! D12 D(2,1,26,41) 66.1296 -DE/DX = 0.0 ! ! D13 D(42,1,26,27) 62.686 -DE/DX = 0.0 ! ! D14 D(42,1,26,40) -175.2227 -DE/DX = 0.0 ! ! D15 D(42,1,26,41) -59.4949 -DE/DX = 0.0 ! ! D16 D(43,1,26,27) -55.7602 -DE/DX = 0.0 ! ! D17 D(43,1,26,40) 66.3312 -DE/DX = 0.0 ! ! D18 D(43,1,26,41) -177.941 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -121.1762 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) 57.3876 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) 0.0639 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) 178.6277 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) 122.0512 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) -59.385 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 142.815 -DE/DX = 0.0 ! ! D26 D(1,2,15,21) -35.6819 -DE/DX = 0.0 ! ! D27 D(3,2,15,16) 19.3288 -DE/DX = 0.0 ! ! D28 D(3,2,15,21) -159.1681 -DE/DX = 0.0 ! ! D29 D(4,2,15,16) -102.9479 -DE/DX = 0.0 ! ! D30 D(4,2,15,21) 78.5552 -DE/DX = 0.0 ! ! D31 D(2,4,5,6) 178.7527 -DE/DX = 0.0 ! ! D32 D(2,4,5,14) -0.9738 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) 0.0728 -DE/DX = 0.0 ! ! D34 D(9,4,5,14) -179.6537 -DE/DX = 0.0 ! ! D35 D(2,4,9,8) -178.4489 -DE/DX = 0.0 ! ! D36 D(2,4,9,10) 2.128 -DE/DX = 0.0 ! ! D37 D(5,4,9,8) 0.1003 -DE/DX = 0.0 ! ! D38 D(5,4,9,10) -179.3228 -DE/DX = 0.0 ! ! D39 D(4,5,6,7) -0.1877 -DE/DX = 0.0 ! ! D40 D(4,5,6,13) 179.8943 -DE/DX = 0.0 ! ! D41 D(14,5,6,7) 179.5178 -DE/DX = 0.0 ! ! D42 D(14,5,6,13) -0.4002 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 0.1266 -DE/DX = 0.0 ! ! D44 D(5,6,7,12) -179.9514 -DE/DX = 0.0 ! ! D45 D(13,6,7,8) -179.9553 -DE/DX = 0.0 ! ! D46 D(13,6,7,12) -0.0333 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 0.044 -DE/DX = 0.0 ! ! D48 D(6,7,8,11) 179.7945 -DE/DX = 0.0 ! ! D49 D(12,7,8,9) -179.8782 -DE/DX = 0.0 ! ! D50 D(12,7,8,11) -0.1278 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) -0.1598 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) 179.2723 -DE/DX = 0.0 ! ! D53 D(11,8,9,4) -179.9107 -DE/DX = 0.0 ! ! D54 D(11,8,9,10) -0.4786 -DE/DX = 0.0 ! ! D55 D(2,15,16,17) -1.462 -DE/DX = 0.0 ! ! D56 D(2,15,16,18) 179.9609 -DE/DX = 0.0 ! ! D57 D(21,15,16,17) 177.1675 -DE/DX = 0.0 ! ! D58 D(21,15,16,18) -1.4096 -DE/DX = 0.0 ! ! D59 D(2,15,21,20) 179.0834 -DE/DX = 0.0 ! ! D60 D(2,15,21,22) 0.1656 -DE/DX = 0.0 ! ! D61 D(16,15,21,20) 0.5987 -DE/DX = 0.0 ! ! D62 D(16,15,21,22) -178.3192 -DE/DX = 0.0 ! ! D63 D(15,16,18,19) 1.1917 -DE/DX = 0.0 ! ! D64 D(15,16,18,25) -179.4888 -DE/DX = 0.0 ! ! D65 D(17,16,18,19) -177.2897 -DE/DX = 0.0 ! ! D66 D(17,16,18,25) 2.0298 -DE/DX = 0.0 ! ! D67 D(16,18,19,20) -0.1138 -DE/DX = 0.0 ! ! D68 D(16,18,19,24) 179.2587 -DE/DX = 0.0 ! ! D69 D(25,18,19,20) -179.4336 -DE/DX = 0.0 ! ! D70 D(25,18,19,24) -0.0612 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) -0.6834 -DE/DX = 0.0 ! ! D72 D(18,19,20,23) 178.9768 -DE/DX = 0.0 ! ! D73 D(24,19,20,21) 179.9429 -DE/DX = 0.0 ! ! D74 D(24,19,20,23) -0.3969 -DE/DX = 0.0 ! ! D75 D(19,20,21,15) 0.4374 -DE/DX = 0.0 ! ! D76 D(19,20,21,22) 179.3755 -DE/DX = 0.0 ! ! D77 D(23,20,21,15) -179.2238 -DE/DX = 0.0 ! ! D78 D(23,20,21,22) -0.2857 -DE/DX = 0.0 ! ! D79 D(1,26,27,28) -176.4325 -DE/DX = 0.0 ! ! D80 D(1,26,27,32) -55.663 -DE/DX = 0.0 ! ! D81 D(1,26,27,35) 61.4352 -DE/DX = 0.0 ! ! D82 D(40,26,27,28) 62.4472 -DE/DX = 0.0 ! ! D83 D(40,26,27,32) -176.7833 -DE/DX = 0.0 ! ! D84 D(40,26,27,35) -59.6851 -DE/DX = 0.0 ! ! D85 D(41,26,27,28) -52.7549 -DE/DX = 0.0 ! ! D86 D(41,26,27,32) 68.0146 -DE/DX = 0.0 ! ! D87 D(41,26,27,35) -174.8873 -DE/DX = 0.0 ! ! D88 D(26,27,28,29) -176.1483 -DE/DX = 0.0 ! ! D89 D(26,27,28,30) -55.811 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) 63.9296 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) 60.0107 -DE/DX = 0.0 ! ! D92 D(32,27,28,30) -179.652 -DE/DX = 0.0 ! ! D93 D(32,27,28,31) -59.9114 -DE/DX = 0.0 ! ! D94 D(35,27,28,29) -53.88 -DE/DX = 0.0 ! ! D95 D(35,27,28,30) 66.4572 -DE/DX = 0.0 ! ! D96 D(35,27,28,31) -173.8022 -DE/DX = 0.0 ! ! D97 D(26,27,32,33) 107.0003 -DE/DX = 0.0 ! ! D98 D(28,27,32,33) -129.3427 -DE/DX = 0.0 ! ! D99 D(35,27,32,33) -12.679 -DE/DX = 0.0 ! ! D100 D(26,27,35,34) -131.8578 -DE/DX = 0.0 ! ! D101 D(28,27,35,34) 104.488 -DE/DX = 0.0 ! ! D102 D(32,27,35,34) -10.4474 -DE/DX = 0.0 ! ! D103 D(27,32,33,34) 28.8112 -DE/DX = 0.0 ! ! D104 D(27,32,33,38) -90.1943 -DE/DX = 0.0 ! ! D105 D(27,32,33,39) 149.3449 -DE/DX = 0.0 ! ! D106 D(32,33,34,35) -34.2311 -DE/DX = 0.0 ! ! D107 D(32,33,34,36) -151.3618 -DE/DX = 0.0 ! ! D108 D(32,33,34,37) 84.9044 -DE/DX = 0.0 ! ! D109 D(38,33,34,35) 84.5746 -DE/DX = 0.0 ! ! D110 D(38,33,34,36) -32.556 -DE/DX = 0.0 ! ! D111 D(38,33,34,37) -156.2898 -DE/DX = 0.0 ! ! D112 D(39,33,34,35) -151.1496 -DE/DX = 0.0 ! ! D113 D(39,33,34,36) 91.7198 -DE/DX = 0.0 ! ! D114 D(39,33,34,37) -32.0141 -DE/DX = 0.0 ! ! D115 D(33,34,35,27) 27.5302 -DE/DX = 0.0 ! ! D116 D(36,34,35,27) 148.3338 -DE/DX = 0.0 ! ! D117 D(37,34,35,27) -91.665 -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 0.261542D+01 0.664773D+01 0.221744D+02 x -0.976895D+00 -0.248302D+01 -0.828246D+01 y -0.154086D+00 -0.391648D+00 -0.130640D+01 z -0.242123D+01 -0.615415D+01 -0.205280D+02 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 0.250307D+03 0.370917D+02 0.412701D+02 aniso 0.458276D+02 0.679096D+01 0.755596D+01 xx 0.228960D+03 0.339283D+02 0.377504D+02 yx -0.496536D+01 -0.735790D+00 -0.818676D+00 yy 0.278719D+03 0.413018D+02 0.459545D+02 zx -0.435802D+01 -0.645792D+00 -0.718541D+00 zy -0.328669D-01 -0.487037D-02 -0.541902D-02 zz 0.243244D+03 0.360450D+02 0.401054D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.68683494 -0.87129733 -0.66458761 6 -0.56125267 -0.61857903 -3.37027787 8 1.18611841 -0.68789275 -5.18525706 6 -2.49286647 -2.88016411 -3.59761906 6 -2.10972191 -4.56607125 -5.58713155 6 -3.67427838 -6.65332041 -5.93134241 6 -5.66879936 -7.10843876 -4.27531968 6 -6.07523149 -5.44365603 -2.27752099 6 -4.50433753 -3.35579430 -1.95104782 1 -4.88130264 -2.08144037 -0.39232094 1 -7.62610201 -5.76745419 -0.97245650 1 -6.89230024 -8.73414320 -4.53568269 1 -3.33708937 -7.93628209 -7.49841436 1 -0.52515081 -4.13951594 -6.81603986 6 -2.17254687 1.88210160 -3.50435786 6 -2.13383801 3.18937416 -5.79795826 1 -0.95576751 2.38387603 -7.26795538 6 -3.48639921 5.41714184 -6.13146148 6 -4.89086417 6.43287254 -4.14731551 6 -4.91902460 5.18027663 -1.83674495 6 -3.58166149 2.92958293 -1.52855038 1 -3.62944582 2.01419924 0.30295814 1 -5.97673502 5.95917023 -0.25977299 1 -5.93116488 8.18339069 -4.39269133 1 -3.43234532 6.38356989 -7.94183880 6 2.76697600 1.08674268 -0.30037266 6 4.37593380 0.82207676 2.07242818 6 6.28633828 2.96431848 2.33580500 1 7.49018955 2.64733826 3.98187475 1 7.46313215 3.06583019 0.64586796 1 5.30385875 4.76290313 2.56941392 8 2.87244166 0.80102995 4.35857115 6 2.84149663 -1.70053474 5.32733959 6 5.35473595 -2.75997862 4.41477983 8 5.68176141 -1.56711650 2.04129455 1 5.33800289 -4.80245734 4.12284804 1 6.89669152 -2.27060954 5.71930843 1 1.24849341 -2.77509426 4.55729030 1 2.68179868 -1.60420896 7.38324818 1 3.99617548 0.98114107 -1.95805123 1 1.95415675 2.98959340 -0.27827643 1 -0.70500380 -0.75196425 0.86275191 1 1.51151200 -2.76362345 -0.61404551 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.261542D+01 0.664773D+01 0.221744D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.261542D+01 0.664773D+01 0.221744D+02 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 0.250307D+03 0.370917D+02 0.412701D+02 aniso 0.458276D+02 0.679096D+01 0.755596D+01 xx 0.234084D+03 0.346876D+02 0.385952D+02 yx 0.461945D+01 0.684531D+00 0.761644D+00 yy 0.278700D+03 0.412991D+02 0.459515D+02 zx 0.835581D+01 0.123820D+01 0.137769D+01 zy 0.410996D+00 0.609033D-01 0.677641D-01 zz 0.238138D+03 0.352884D+02 0.392637D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C19H21O3(1-)\ESSELMAN\0 1-Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C19H21O3(-1)\\-1,1\C,0.4632168889,0.4768058044,0.16 26525961\C,0.3869261445,0.4352142816,1.7427040606\O,1.6029273015,0.517 8454989,2.2843008773\C,-0.5299286416,1.6486043541,2.1653609096\C,0.041 1768522,2.5988486795,3.0117061765\C,-0.6713572487,3.721574447,3.424500 3633\C,-1.9804222308,3.9224106807,2.9932748165\C,-2.5647237588,2.98320 72509,2.1468145791\C,-1.8455693118,1.8606725804,1.741476311\H,-2.33098 3367,1.1412132098,1.092115159\H,-3.5858643825,3.1229359433,1.803923185 1\H,-2.5393344625,4.7966613397,3.3119709328\H,-0.2038695222,4.44608131 99,4.0855432404\H,1.0644277993,2.4022632057,3.3138321531\C,-0.36233958 12,-0.8717804628,2.2048301616\C,0.117906716,-1.4910407452,3.3615395357 \H,0.9818330243,-1.0268524258,3.8237078357\C,-0.4665956336,-2.64922373 32,3.8617121813\C,-1.5419983581,-3.2391220644,3.1989713965\C,-2.020090 6734,-2.6493361195,2.033568227\C,-1.4381844172,-1.4781621461,1.5480831 82\H,-1.82918087,-1.0514455957,0.6317579461\H,-2.846244358,-3.10353417 4,1.4943751666\H,-1.9935352722,-4.1498463365,3.579372919\H,-0.07638985 08,-3.1035998112,4.7680376855\C,1.4240856123,-0.5814099796,-0.36587744 46\C,1.7432310916,-0.5253113358,-1.8545510474\C,2.6418312112,-1.676656 6575,-2.2943898215\H,2.9054596442,-1.567818024,-3.3486070983\H,3.55408 76759,-1.68470758,-1.6959463892\H,2.1242922157,-2.6280533546,-2.158566 7117\O,0.5532613479,-0.5763758128,-2.6779857641\C,0.331463766,0.714993 871,-3.2244455204\C,1.7390292627,1.2878699229,-3.3071782537\O,2.375890 8693,0.7297910149,-2.1718884269\H,1.7761671906,2.3759575612,-3.2245341 187\H,2.2409961954,0.9793794461,-4.2357681027\H,-0.3047404789,1.316241 284,-2.5658442342\H,-0.1527005595,0.600982548,-4.1970398321\H,2.354436 4463,-0.4813813776,0.1999477546\H,1.0322597841,-1.5823141995,-0.156720 6347\H,-0.5211186984,0.3745708547,-0.3067466653\H,0.8465693268,1.46981 43965,-0.084104408\\Version=ES64L-G16RevC.01\State=1-A\HF=-962.6297531 \RMSD=2.671e-09\RMSF=4.525e-06\ZeroPoint=0.3547064\Thermal=0.3744952\E Tot=-962.2552579\HTot=-962.2543137\GTot=-962.3254518\Dipole=-0.9768949 ,-0.1540861,-2.4212287\DipoleDeriv=0.0795762,0.0740071,0.0295419,0.044 562,-0.0874167,0.0270217,0.0389463,-0.0074838,-0.2558049,0.9133165,0.0 113611,-0.0388708,0.026188,0.5730526,-0.0169598,0.0556837,-0.0392986,0 .657309,-1.1988808,-0.0084807,-0.0734581,-0.0247233,-0.8464203,-0.0591 318,-0.0913252,0.0031666,-0.8397355,-0.2027479,-0.1488041,0.0053846,-0 .1113203,0.1257837,0.1517339,-0.0350745,0.1744696,-0.1065597,0.0132282 ,0.0596164,0.0560179,0.0399683,-0.2680794,-0.0741327,0.0598241,-0.0614 307,-0.1075695,0.0284651,-0.0357195,0.0596033,0.0355679,0.0692249,0.15 38481,0.0980147,0.1120231,-0.0299365,-0.0420405,-0.024194,0.0436679,-0 .0416453,-0.1077112,0.054165,0.0405142,0.0441889,-0.145062,0.0654349,- 0.0299524,0.0875763,-0.0594073,0.0049242,0.0880125,0.0551069,0.0966882 ,-0.0780622,-0.0846775,0.1320113,0.0895973,0.0514632,-0.1208336,0.0202 12,0.0379549,0.0616106,-0.0920368,0.0402456,-0.0736055,-0.060251,-0.05 25554,0.0197237,-0.098541,-0.0571863,-0.0980125,0.0268685,-0.1788996,0 .0903729,-0.0769435,0.0498703,0.0427497,-0.0286622,-0.096161,-0.010918 8,0.0750746,-0.0064391,0.1338074,0.0229169,0.126774,-0.1132166,-0.0996 306,0.0183019,-0.0977619,0.0834602,0.0197915,-0.0624791,-0.0855008,-0. 0416605,-0.0885716,-0.1475019,-0.0706359,-0.1652973,-0.0050588,0.05545 19,-0.0932817,-0.0791764,-0.0402293,0.2001595,0.0481306,-0.0470829,0.0 276588,0.0971252,-0.2031623,0.0531528,0.0215614,0.0739714,0.1910773,-0 .1384086,0.0130604,-0.1477265,-0.1387157,-0.0048079,0.0124544,0.080904 1,-0.0083358,-0.2405912,0.096443,0.0638283,0.0934774,-0.1005897,0.0671 117,0.0459164,-0.0961685,-0.0018679,0.1679566,-0.068393,-0.0563239,-0. 0505305,0.0845429,-0.0223393,0.0871249,0.0703974,0.0252112,0.0461733,- 0.1447721,0.1293115,-0.0736451,0.0669464,-0.0999409,0.0339661,0.063329 6,0.070796,-0.1003378,-0.0318614,0.0372947,-0.0522914,-0.0921296,0.000 2685,0.0940903,0.0911283,0.0900014,-0.008412,-0.0411366,0.0823978,-0.0 650227,0.0016581,-0.106873,-0.0700224,0.1101205,-0.0211493,-0.1894403, -0.0050433,0.0247695,-0.0683893,-0.0164251,0.0649477,0.0213636,-0.0854 946,0.0252926,0.0615185,0.0749588,-0.0641361,0.0926756,-0.0513011,-0.0 66233,-0.1349518,-0.1022484,-0.1133365,-0.0040234,-0.0149122,-0.123574 3,-0.0432908,0.0175712,0.0445638,-0.1229157,0.013417,-0.1221643,-0.122 5671,0.1091313,0.0100278,0.1013079,0.0468627,0.0480256,0.0118651,-0.09 91992,0.0077866,0.0023995,0.1231441,-0.0808963,0.153937,-0.1159208,0.0 230619,0.0625949,-0.0498717,0.0548737,0.0448672,-0.0057712,0.1110752,- 0.0675,-0.2054142,0.786043,-0.1255969,0.0320592,-0.0857867,0.861496,-0 .2741331,-0.1104168,-0.1453891,1.0514431,-0.0327665,0.1617042,0.056984 4,0.1334157,-0.1048096,-0.0224281,0.1082995,-0.1081215,-0.01621,0.0235 164,0.0227848,0.0695902,0.0082021,0.0426697,0.0193975,0.1062207,-0.025 9432,-0.2021348,-0.0645236,0.0383553,-0.0755082,-0.0133916,0.0470512,- 0.0037569,-0.1117836,0.0144548,0.0155965,0.0169068,-0.098755,0.003557, -0.0390652,-0.0984599,0.0292632,0.0177458,0.0336711,0.0652962,-0.68914 11,0.125684,-0.2456366,0.1266208,-0.732649,0.2468249,-0.1515798,0.1925 395,-0.7827973,0.2598101,-0.0549176,0.0217231,-0.1898855,0.5426611,-0. 2260362,0.1014988,-0.0740406,0.4591924,0.238935,-0.1646916,0.1358882,- 0.0087238,0.3925443,-0.1281153,-0.0613872,-0.2326988,0.7375343,-0.5530 764,-0.0536763,-0.0576321,-0.0530695,-0.8049918,0.3829308,0.0637737,0. 3351795,-0.8902349,0.0516283,0.0118864,0.006352,-0.0184964,-0.1822634, 0.0707104,-0.0094416,-0.0236133,0.0416905,-0.0488639,0.0133066,0.11537 25,0.0455337,0.0087643,-0.0833013,0.1059166,0.0294952,-0.2655014,-0.07 45806,0.0626908,0.0518479,0.0794242,-0.0824354,-0.0290904,0.0810356,-0 .0752767,0.0092991,-0.0047966,0.0225737,-0.0882019,-0.01332,0.0404023, -0.0235781,-0.1188682,0.0295053,-0.1944967,-0.0585464,0.0233512,0.0347 589,-0.0196955,0.0629039,0.0357585,-0.0824953,0.0477269,0.1313547,0.04 05903,-0.0555708,0.0040672,-0.0179308,-0.1450953,0.0101093,-0.003427,0 .011465,0.0305842,-0.1401196,0.0171141,-0.1035456,0.0119242,0.0353791, -0.0506607,-0.0851441,-0.0033807,-0.0242556,0.0025378,-0.0655404,0.040 3427,-0.0296869,-0.1351572,0.0741632,-0.0036627,0.0818228,0.0565427\Po lar=228.959786,-4.9653552,278.7186777,-4.3580237,-0.0328669,243.243586 7\Quadrupole=0.2856244,0.2390212,-0.5246456,-0.5318214,3.5396189,-4.55 02043\PG=C01 [X(C19H21O3)]\NImag=0\\0.55032843,0.04309425,0.53640599,0 .03779163,-0.01765483,0.38406298,-0.06634037,0.00123131,0.02076677,0.4 3029033,-0.00045515,-0.06413833,0.00595318,0.01110623,0.35809630,0.018 32886,0.00477743,-0.08723995,0.04942579,0.00025701,0.39386730,-0.01614 065,-0.00334180,-0.03108941,-0.23839701,-0.00974582,-0.07266247,0.3603 8666,0.00014427,0.00416201,-0.00223648,-0.01466282,-0.08268365,-0.0038 4149,0.01783568,0.08839489,-0.04147005,-0.00304348,-0.02777170,-0.0740 0853,-0.00456232,-0.11849196,0.12288437,0.00907662,0.13772397,-0.00144 187,0.00637948,0.01108774,-0.06232238,-0.00996724,-0.00154773,-0.05204 728,0.02996241,-0.00504592,0.56348127,0.00187531,-0.00322949,-0.009838 12,0.00537939,-0.09148252,-0.01484288,0.01571956,0.00477990,0.00308463 ,-0.02565683,0.44699866,0.01871421,-0.02573810,-0.01825123,-0.00013410 ,-0.01508321,-0.07643202,-0.01302330,0.00855154,0.00854065,0.14674456, 0.16385337,0.34500019,-0.00143360,0.00189541,0.00057068,0.01707679,0.0 0978078,0.00915632,-0.00187033,0.00061289,-0.00029822,-0.15155503,-0.0 5915924,-0.07307919,0.65591732,0.00093268,-0.00187865,0.00210401,-0.00 118181,-0.02156985,-0.01897039,-0.00284224,-0.00533561,-0.00486401,-0. 02278739,-0.19204029,-0.08788167,-0.11532538,0.52638977,0.00010472,0.0 0036270,0.00079830,0.00338824,-0.01425236,-0.00046262,-0.00283636,-0.0 0397326,-0.00287052,-0.04942240,-0.10316198,-0.15613586,0.14449374,0.1 9892677,0.32565800,0.00052298,-0.00058040,0.00039592,-0.00397149,0.001 12051,-0.00357740,0.00073220,0.00255136,0.00170764,0.05663073,0.010111 09,0.02840238,-0.17512678,0.06867245,-0.00393458,0.60298434,0.00056005 ,-0.00109741,-0.00063839,-0.00112690,0.00077248,-0.00361458,0.00003139 ,0.00167874,0.00054226,-0.02137766,-0.03728575,-0.03623527,0.11689720, -0.23847322,-0.06240478,-0.06746086,0.54411310,-0.00074612,0.00085929, 0.00012903,-0.00471596,-0.00380279,0.00256590,0.00004574,0.00164969,0. 00168040,0.00801205,-0.02252182,-0.00582733,0.02663908,-0.08288452,-0. 10392512,0.15779437,0.23399040,0.34862523,-0.00019555,-0.00007446,-0.0 0041339,-0.00042872,-0.00172723,-0.00041256,0.00018400,0.00128416,0.00 090816,-0.04130742,-0.01766640,-0.02641126,-0.02859316,0.06550738,0.02 601202,-0.29331909,0.01280088,-0.09106369,0.60572379,0.00045866,-0.000 78803,0.00019344,-0.00115111,-0.00140301,-0.00093718,0.00065206,-0.000 07240,0.00036749,-0.01937327,-0.00554857,-0.00794627,0.02875975,0.0112 7821,0.01407636,0.06116502,-0.11275573,-0.00685148,-0.12155132,0.56388 277,0.00034751,-0.00060570,0.00004044,-0.00062144,-0.00096360,-0.00165 927,0.00054543,0.00060337,0.00049763,-0.02730134,-0.00712519,-0.022436 28,0.00262380,0.02967664,0.02824623,-0.06035115,-0.02735311,-0.1044894 4,0.12735081,0.22731336,0.32479848,0.00032443,-0.00053222,-0.00023824, -0.00134287,-0.00272000,-0.00545357,-0.00213605,0.00198664,0.00085593, -0.02936669,0.02826591,0.00221631,-0.00153134,-0.00079399,0.00144961,- 0.02209403,-0.01852564,-0.02499401,-0.15244748,-0.06973302,-0.08315876 ,0.64841133,-0.00058001,0.00061881,-0.00034548,0.00184200,0.00513264,- 0.00031399,-0.00118572,-0.00190142,-0.00127474,0.06368646,0.01338903,0 .03128322,0.00361885,-0.04828164,-0.02506484,-0.05636864,0.03444238,-0 .00770994,-0.02151753,-0.19866703,-0.09678442,-0.09239528,0.51575403,- 0.00045945,0.00078074,0.00009030,-0.00143510,-0.00295847,0.00333902,-0 .00162199,0.00038829,-0.00127006,0.02476451,0.01597242,0.02866063,0.00 434141,-0.02706234,-0.02177957,-0.04913099,0.00850680,-0.00665987,-0.0 5217847,-0.11708899,-0.15811999,0.16170682,0.20621236,0.32793852,0.000 37768,0.00109406,-0.00007976,-0.00929069,0.00773958,-0.00017610,-0.001 69200,-0.00076958,-0.00184630,-0.27309295,0.05095142,-0.05494139,-0.01 681748,-0.05022113,-0.04202309,-0.04505222,0.02365712,-0.00172944,0.05 292829,0.01674257,0.02951326,-0.16848513,0.06532258,-0.00428784,0.5875 7086,0.00143936,-0.00132715,0.00022899,0.01083322,0.00568166,0.0085049 8,0.00905914,-0.00251250,0.00104515,0.01452656,-0.11571160,-0.02653289 ,-0.02397816,0.03541368,0.00771663,0.03002932,-0.02010644,0.00353279,- 0.02098076,-0.04066676,-0.04011447,0.11712876,-0.23852271,-0.06270363, -0.06296067,0.55301396,0.00125575,-0.00090058,-0.00076333,0.00303219,0 .00631640,0.00726197,0.00441525,-0.00284059,0.00110834,-0.07882453,-0. 01091977,-0.10575035,-0.02530138,-0.00308111,-0.00563114,0.00256392,0. 00037396,-0.00422509,0.00506041,-0.02407721,-0.00482043,0.02856587,-0. 08402594,-0.10190069,0.15045143,0.23589472,0.34555448,-0.00083045,0.00 013827,-0.00019660,0.00133685,-0.00219044,0.00034385,0.00011629,0.0005 1944,0.00021152,-0.00894641,-0.02117161,-0.01829640,-0.00504561,0.0027 2765,-0.00340452,-0.00091833,0.00071799,0.00034542,-0.00003557,0.00380 310,-0.00063996,0.01028385,0.01219187,0.01062254,-0.11038698,-0.076064 44,-0.07840966,0.11330695,-0.00024272,-0.00001315,-0.00030061,0.000382 19,-0.00193203,0.00094971,-0.00044283,0.00038027,-0.00015068,0.0000067 9,0.00693005,0.00238510,0.00227698,0.00260667,-0.00178405,0.00049549,- 0.00010723,0.00058208,0.00487718,-0.00107308,-0.00314502,-0.01319491,- 0.01397653,-0.01619173,-0.07543445,-0.17099283,-0.11584677,0.08070126, 0.18175649,-0.00010605,-0.00008309,-0.00026605,0.00158687,0.00044273,- 0.00219839,-0.00028439,0.00018226,0.00038500,-0.00496803,-0.00677327,- 0.00327771,-0.00388406,-0.00169658,0.00453805,0.00016240,0.00072883,-0 .00013490,0.00011709,-0.00374827,0.00510494,-0.00543180,-0.00592381,-0 .00292167,-0.07738156,-0.11516273,-0.14012108,0.08721651,0.13155104,0. 14220670,-0.00010582,0.00020471,0.00005067,0.00057643,-0.00143555,-0.0 0087264,-0.00101942,0.00043459,0.00004837,0.00084187,0.00485209,0.0003 9459,0.00056540,-0.00005416,0.00048962,0.00150017,-0.00173139,-0.00327 496,-0.00977888,0.00402565,-0.00239343,-0.28931585,0.03565545,-0.08567 104,-0.01268359,-0.00013951,-0.00656782,0.00047564,-0.00052353,0.00156 503,0.30926325,-0.00002171,0.00001547,0.00002843,0.00003643,0.00122014 ,0.00073951,0.00081480,-0.00051620,0.00025119,0.00336610,-0.00252918,- 0.00474165,-0.00015662,-0.00118667,-0.00038487,-0.00050647,-0.00090430 ,-0.00502423,-0.02112679,0.00672168,-0.00587029,0.03595038,-0.05707240 ,-0.00008828,0.02458398,0.00101981,0.00937705,-0.00129140,-0.00013651, 0.00190743,-0.04028590,0.05366294,0.00005622,-0.00006012,-0.00000749,0 .00016264,-0.00004194,0.00032576,0.00022054,0.00014016,-0.00025627,-0. 00065678,-0.00403584,0.00438866,0.00046981,-0.00029107,-0.00067373,-0. 00244881,-0.00561196,0.00205600,-0.01851490,0.00472950,-0.00293045,-0. 08530691,-0.00007992,-0.06916540,0.00911629,-0.00115165,0.00581178,0.0 0104259,0.00215116,-0.00220959,0.09510394,0.00199948,0.06521754,-0.000 03608,0.00004343,0.00001811,-0.00034179,-0.00020089,0.00004295,0.00005 032,0.00046078,0.00040559,-0.00077758,-0.00080342,-0.00049377,-0.00449 725,0.00057403,-0.00453431,-0.00979500,0.02542463,0.01130070,-0.126679 72,0.11486380,0.03255725,0.01012274,-0.01173272,-0.00380050,0.00040306 ,-0.00086823,-0.00319184,0.00031752,-0.00050934,-0.00038452,0.00037877 ,-0.00021413,0.00161740,0.13032421,-0.00005148,-0.00002378,-0.00001734 ,-0.00008198,-0.00013129,0.00034984,0.00012846,-0.00032763,-0.00001057 ,-0.00082138,0.00013048,0.00029207,0.00202652,0.00325090,-0.00152507,0 .00036731,-0.00130950,-0.00174742,0.11470889,-0.22459613,-0.07419743,0 .01347899,-0.01367850,-0.00391997,-0.00215420,0.00024060,-0.00496860,0 .00070894,-0.00068926,-0.00044763,-0.00123891,-0.00022338,0.00172077,- 0.12670266,0.23764376,0.00001413,-0.00007427,-0.00005032,0.00005387,0. 00044787,-0.00041544,0.00019222,0.00015986,-0.00004775,-0.00045941,0.0 0022991,-0.00090179,-0.00364172,-0.00215578,0.00407009,-0.00464789,0.0 0898110,0.00540113,0.03245662,-0.07415932,-0.06484013,0.01228905,-0.01 463147,-0.00262728,-0.00401458,-0.00443647,0.00209272,0.00041751,-0.00 094317,0.00001085,0.00094958,0.00215786,-0.00197300,-0.03501615,0.0826 4833,0.06090499,-0.00003105,0.00006985,-0.00001866,0.00047058,0.000324 23,0.00050351,-0.00002742,-0.00016250,-0.00023871,0.00011944,0.0040829 6,-0.00050688,0.01098647,0.01073976,0.01014732,-0.10598427,-0.07089528 ,-0.07558127,-0.00812552,-0.02216037,-0.01855455,-0.00432888,0.0031241 5,-0.00292359,-0.00080701,0.00063651,0.00040844,-0.00006458,-0.0003005 8,0.00037949,-0.00058263,-0.00097657,-0.00110284,0.00052710,-0.0003258 3,0.00163742,0.10772364,0.00019376,-0.00032170,-0.00003193,-0.00191789 ,-0.00006146,-0.00040457,0.00058314,0.00020389,0.00014041,0.00505434,- 0.00181460,-0.00372663,-0.01303992,-0.01355163,-0.01620882,-0.07184762 ,-0.16902265,-0.11626459,0.00283011,0.00548816,0.00326050,0.00187382,0 .00308200,-0.00181906,0.00091229,-0.00041701,0.00061382,-0.00036860,-0 .00036852,0.00051960,0.00033032,0.00023120,-0.00005745,-0.00134359,-0. 00030457,0.00165573,0.07722240,0.17696325,0.00002415,-0.00023852,0.000 04500,-0.00087246,0.00037864,-0.00053705,0.00028835,-0.00014740,0.0003 4222,0.00014794,-0.00418910,0.00476433,-0.00493918,-0.00606204,-0.0027 2638,-0.07614446,-0.11590525,-0.14103182,-0.00269437,-0.00740205,-0.00 358851,-0.00373408,-0.00121168,0.00480277,0.00062694,0.00052711,-0.000 17701,0.00033489,0.00051207,-0.00094794,-0.00026380,-0.00062439,0.0000 3206,0.00098712,0.00209235,-0.00204544,0.08483077,0.13026075,0.1434199 6,-0.00045673,-0.00006247,-0.00031005,-0.00242857,0.00157259,0.0013954 2,-0.00158921,0.00271876,0.00207472,-0.01101549,-0.00227306,-0.0087495 7,-0.29675853,0.04286564,-0.08020090,-0.00600919,0.00068724,-0.0032019 1,0.00169108,0.00273638,-0.00052018,0.00063418,-0.00060956,0.00020753, -0.00020698,-0.00033628,-0.00285983,-0.00030637,0.00020854,0.00007821, -0.00017744,-0.00008761,0.00028144,-0.00009091,-0.00011702,-0.00028942 ,0.00019758,-0.00065911,0.00132840,0.31712972,0.00022729,0.00054666,0. 00071634,-0.00401858,-0.00163519,-0.00075219,0.00175050,0.00054067,0.0 0250411,-0.01978705,0.01031831,-0.00587380,0.04425724,-0.05742477,0.00 763313,0.02174324,-0.00049602,0.00714426,0.00261231,-0.00138040,-0.004 43530,-0.00034856,-0.00064687,-0.00007939,0.00013482,-0.00206638,-0.00 511907,-0.00150766,0.00004538,-0.00045851,-0.00014570,-0.00023067,0.00 043092,0.00099311,0.00000770,0.00014060,-0.00137701,0.00002605,0.00207 551,-0.04591149,0.05284260,0.00041629,-0.00088535,-0.00006949,-0.00253 541,0.00178958,-0.00308182,0.00146228,0.00296864,0.00027663,-0.0197627 0,0.00156431,-0.00091646,-0.07895256,0.00690198,-0.06858526,0.00991590 ,-0.00163178,0.00576186,-0.00064399,-0.00426913,0.00431224,0.00041290, -0.00025578,-0.00079702,-0.00263622,-0.00536888,0.00164496,-0.00100872 ,0.00027071,-0.00053386,0.00025141,0.00044332,-0.00060480,0.00038831,- 0.00031993,0.00041358,0.00095122,0.00235841,-0.00219430,0.09124446,-0. 00451017,0.06436521,0.00051457,-0.00463897,0.00678935,-0.06099247,0.00 555937,-0.00194130,-0.04598220,-0.03493984,-0.00421964,0.01310430,0.00 622342,-0.00338470,-0.00203327,0.00255260,0.00100071,0.00031013,-0.000 32201,0.00110731,-0.00013280,0.00076903,0.00041195,0.00038532,-0.00094 888,-0.00018395,-0.00166593,0.00153184,-0.00022685,0.00000234,0.000377 98,-0.00006486,-0.00005025,0.00004949,-0.00005401,0.00002904,0.0000679 3,-0.00004502,-0.00010472,0.00029553,0.00015543,-0.00049637,0.00105647 ,0.00015509,0.43953293,-0.00132031,-0.00530398,0.00884631,-0.00259380, -0.08919482,0.01634534,-0.02251824,-0.00147487,-0.00351852,0.00038747, -0.03447075,0.00580191,0.00026211,0.00130590,0.00077626,0.00081572,-0. 00001855,-0.00079153,-0.00051744,-0.00010541,-0.00029025,-0.00037762,0 .00064491,0.00027356,-0.00020636,-0.00112779,-0.00034860,0.00041332,0. 00052579,-0.00006173,-0.00011115,0.00005634,0.00011924,-0.00003689,0.0 0006568,-0.00001038,0.00002199,0.00006792,-0.00002571,-0.00059841,-0.0 0018832,0.00058931,0.11751394,0.42326204,0.01280859,0.02808162,-0.0150 1205,-0.00039366,0.01541387,-0.08473399,-0.00971836,-0.01098003,0.0086 6244,-0.00410561,-0.00541918,0.00401718,0.00186237,-0.00132318,-0.0006 4204,-0.00044242,0.00040574,-0.00057300,0.00027447,-0.00025162,-0.0000 4750,0.00045777,0.00032442,-0.00030465,0.00051629,-0.00053572,-0.00018 802,0.00010802,-0.00037079,0.00048287,0.00017557,-0.00012792,0.0000074 9,0.00003197,-0.00007912,0.00003384,0.00002110,-0.00032685,-0.00007854 ,-0.00056501,-0.00001603,0.00030229,0.18225717,-0.10740944,0.49038709, -0.00131975,-0.00260395,0.00109514,0.01290848,-0.00366316,0.01012007,- 0.00057609,-0.00159310,0.00022774,-0.00132315,0.00028950,0.00115158,0. 00034067,-0.00040510,-0.00039232,-0.00002472,0.00008357,-0.00015904,0. 00009655,-0.00012393,-0.00005487,-0.00004106,0.00006932,-0.00001342,0. 00035344,-0.00011273,-0.00000228,-0.00006465,-0.00018149,0.00000119,0. 00002287,-0.00000543,-0.00000731,-0.00001151,-0.00002769,0.00002119,-0 .00000657,-0.00007363,0.00000229,-0.00002342,-0.00023575,0.00016395,-0 .12603095,0.02034977,-0.08572021,0.50121004,-0.00169048,-0.00343782,-0 .00087152,0.00454217,-0.01378905,0.02652535,0.00049973,-0.00274294,0.0 0298206,-0.00246073,0.00114388,0.00164251,0.00044676,-0.00083113,-0.00 033930,-0.00018132,0.00036624,-0.00014443,0.00029342,-0.00014928,0.000 08151,0.00020302,-0.00000772,-0.00023250,-0.00003870,-0.00013280,-0.00 013410,0.00010459,-0.00019764,0.00030806,0.00008273,-0.00003378,-0.000 02543,0.00002218,-0.00004651,0.00004553,-0.00001300,-0.00011298,-0.000 01396,-0.00000815,-0.00002867,0.00010576,-0.00468850,-0.14055318,0.065 14747,0.21306144,0.52075954,0.00027373,-0.00030176,0.00053665,0.006556 04,0.01567728,-0.00506679,-0.00451890,0.00478984,-0.00523595,0.0016793 1,-0.00098835,-0.00047614,-0.00034902,0.00057780,0.00030068,0.00028565 ,-0.00018449,0.00007147,-0.00032085,-0.00017907,-0.00027854,-0.0003964 8,0.00042880,0.00047041,0.00001382,-0.00054775,0.00012518,-0.00007397, 0.00020757,-0.00038137,-0.00003758,0.00002388,0.00002803,-0.00000559,0 .00004956,-0.00007492,-0.00000822,0.00004629,0.00000289,-0.00000562,-0 .00012756,-0.00007085,-0.05824509,0.09374317,-0.22861114,0.18860088,-0 .14395450,0.49021060,-0.00048940,-0.00005729,-0.00029948,-0.00275324,- 0.00065124,0.00135591,-0.00123442,-0.00192457,0.00190097,-0.00019177,0 .00052110,-0.00051241,-0.00007296,0.00002578,0.00011198,-0.00009441,0. 00002692,0.00005891,0.00003028,0.00007102,0.00005425,-0.00006444,-0.00 008056,-0.00003606,-0.00010174,0.00014556,0.00015390,-0.00000086,-0.00 001222,-0.00005137,-0.00002663,0.00002616,-0.00001431,-0.00000634,0.00 001527,-0.00000221,0.00000314,0.00003540,0.00001073,0.00017828,-0.0001 1130,-0.00013172,-0.00608131,-0.00298887,-0.00992536,-0.22381472,-0.09 527746,-0.10388617,0.23426308,-0.00022185,0.00052069,-0.00056555,0.003 07049,-0.00175798,0.00086351,-0.00066210,-0.00164595,-0.00189968,-0.00 087005,-0.00054505,0.00000185,0.00030697,-0.00005554,0.00003289,-0.000 02512,-0.00007902,-0.00014014,-0.00006423,-0.00000516,-0.00000853,-0.0 0014508,0.00010083,-0.00002327,0.00013938,0.00002089,0.00010992,-0.000 04160,0.00002235,-0.00003475,-0.00004429,0.00002830,-0.00001247,-0.000 03312,0.00002232,0.00000026,0.00001575,0.00000748,0.00001703,0.0000594 4,-0.00032975,-0.00003204,0.00949550,0.01285363,0.00487757,-0.09534956 ,-0.09815058,-0.04688494,0.10503201,0.09704620,0.00030063,0.00039410,0 .00026278,-0.00283950,-0.00251127,-0.00233766,0.00149250,-0.00203817,0 .00262224,0.00030434,-0.00026732,0.00011778,0.00006317,-0.00004594,-0. 00010065,0.00003607,0.00003790,0.00001013,0.00003160,-0.00002487,0.000 00344,0.00012761,-0.00002387,0.00003302,-0.00008367,-0.00013731,-0.000 21055,0.00005787,-0.00001214,0.00006143,0.00003873,-0.00003637,0.00001 262,0.00001931,-0.00001633,0.00000726,-0.00000218,-0.00003295,-0.00002 105,-0.00012379,0.00020035,0.00015942,-0.02254525,-0.01045040,-0.00853 267,-0.10175689,-0.04553012,-0.10369041,0.11758125,0.04791405,0.105102 34,0.00081822,0.00124163,0.00008088,-0.00062174,-0.00298271,-0.0049453 1,0.00051392,-0.00038968,0.00260808,0.00010658,-0.00130738,-0.00031750 ,0.00003109,0.00017104,0.00013589,0.00016237,-0.00019292,-0.00007936,- 0.00019355,-0.00008102,-0.00012764,-0.00011211,0.00018935,0.00021142,0 .00002773,-0.00027088,-0.00012003,-0.00004073,0.00017856,-0.00016869,- 0.00000282,-0.00001792,0.00002745,0.00000375,0.00001288,-0.00003104,0. 00001457,-0.00000306,-0.00002574,-0.00006456,0.00002475,0.00000682,0.0 3987266,0.00580851,0.03386766,-0.13988203,-0.07746458,-0.01057625,-0.0 0316629,-0.01844634,0.01008598,0.45094183,-0.00021487,-0.00083715,0.00 029432,-0.00072971,0.00264674,0.00255879,-0.00032013,0.00169033,0.0004 2398,0.00106512,0.00001150,-0.00081837,-0.00022784,0.00047627,0.000136 76,0.00016521,-0.00032819,0.00006196,-0.00027928,-0.00000819,-0.000133 41,-0.00021606,0.00013301,0.00026603,0.00016277,-0.00012186,0.00003322 ,-0.00012854,0.00018196,-0.00029594,-0.00003868,0.00000780,0.00002455, -0.00001344,0.00003283,-0.00005321,0.00001735,0.00005283,-0.00000749,- 0.00000287,-0.00005052,-0.00008789,0.02760552,-0.01744618,0.05481982,- 0.11136632,-0.24768802,0.05904493,-0.00263890,-0.00643189,0.00562700,0 .16939285,0.50399191,-0.00001819,0.00029344,-0.00019036,-0.00560084,0. 00170345,-0.00117733,-0.00012262,-0.00157728,0.00228813,0.00064187,0.0 0049371,-0.00031789,-0.00013098,0.00012182,0.00015508,-0.00000779,0.00 000633,0.00010939,0.00000226,0.00007766,0.00005183,0.00007991,-0.00008 395,0.00001219,-0.00026252,-0.00001770,-0.00009472,0.00005879,-0.00000 359,0.00005398,0.00000853,0.00000011,-0.00001684,0.00001093,0.00000616 ,-0.00000045,-0.00000074,0.00002055,-0.00000259,0.00002425,0.00009850, -0.00002041,0.01170551,0.02840838,-0.00943259,0.02291367,0.09819579,-0 .13506123,-0.00420767,-0.01106921,0.00861337,0.19860688,-0.17902395,0. 54296609,-0.00015635,-0.00016297,-0.00010606,-0.00134653,0.00104995,0. 00001471,0.00020244,-0.00174705,0.00012367,-0.00044418,0.00042495,0.00 038050,0.00008735,-0.00031295,-0.00015693,-0.00012305,0.00023466,-0.00 000216,0.00025021,0.00000085,0.00006676,0.00010870,-0.00015042,-0.0002 0873,-0.00001217,0.00012395,0.00004551,0.00000888,-0.00014106,0.000179 73,0.00003762,-0.00001522,-0.00000498,0.00000667,-0.00003786,0.0000389 8,-0.00001843,-0.00003594,0.00001101,0.00000160,0.00007251,0.00006634, -0.02967299,0.00434149,-0.03043417,-0.01624713,-0.05458675,0.02673862, 0.00316140,-0.00348444,-0.00115097,-0.21558464,-0.06849447,-0.11119924 ,0.44533285,-0.00002585,-0.00016759,-0.00016196,0.00070632,-0.00064275 ,0.00007076,-0.00031884,-0.00077466,0.00015974,-0.00089142,-0.00009959 ,0.00035405,0.00022548,-0.00024997,0.00003583,0.00002178,0.00004240,-0 .00010611,0.00003847,-0.00012303,-0.00004224,0.00002665,0.00006139,-0. 00001858,-0.00003565,-0.00013073,-0.00013544,-0.00004854,0.00006982,0. 00008154,0.00005428,-0.00003525,0.00000797,0.00001569,-0.00002938,0.00 000136,0.00000533,-0.00005969,-0.00003359,-0.00003595,0.00002030,0.000 06134,0.00375066,0.00089070,-0.00149002,-0.02948324,-0.01823298,-0.007 07384,-0.00316732,-0.00073262,0.00422552,-0.10229103,-0.14099356,-0.03 965919,0.20740207,0.54610878,-0.00001857,0.00022737,0.00015022,-0.0017 2203,0.00081276,-0.00099787,0.00114464,-0.00169310,0.00016710,0.000245 71,0.00051604,0.00010973,-0.00011028,-0.00019925,-0.00028381,-0.000162 94,0.00026946,0.00006506,0.00021245,0.00013671,0.00021844,0.00019219,- 0.00024183,-0.00019433,-0.00004208,0.00036016,0.00006162,0.00014437,-0 .00019576,0.00023446,-0.00002519,0.00003635,-0.00004248,-0.00000109,0. 00000891,0.00004355,-0.00002431,0.00001863,0.00004362,0.00004021,0.000 05042,0.00004034,-0.03158027,-0.00281667,-0.04045287,0.00115282,-0.035 94700,0.04597908,-0.00087516,0.00471300,0.00216849,-0.07846510,-0.0009 1092,-0.15115195,0.16771997,-0.17965722,0.50436965,-0.00029533,0.00055 566,-0.00046414,0.00158703,-0.00097086,-0.00555934,-0.00100411,-0.0006 1007,0.00106263,-0.00036321,-0.00027433,0.00063317,0.00011239,-0.00024 635,-0.00014770,-0.00008274,0.00021730,-0.00002228,0.00007350,-0.00002 907,0.00008663,0.00034198,0.00008836,-0.00007439,-0.00015699,0.0000225 5,-0.00031404,0.00027533,-0.00018030,0.00033557,0.00001625,-0.00003752 ,0.00000302,0.00000636,0.00001689,0.00004012,0.00000547,-0.00001777,0. 00000407,-0.00006575,0.00009375,0.00005399,-0.01719086,-0.02859329,-0. 00061477,-0.00306555,0.00173246,0.00170953,0.00027398,0.00064569,0.000 47914,-0.01251723,0.00417352,-0.02908858,-0.12208859,0.02390311,-0.096 72401,0.47130376,0.00044867,-0.00006978,0.00057418,-0.00431331,0.00580 677,-0.00070806,0.00008806,-0.00334190,0.00064882,0.00094729,0.0009981 9,-0.00006765,-0.00022335,-0.00016416,-0.00044268,-0.00020068,0.000286 67,0.00019850,0.00028240,0.00016806,0.00021835,0.00022140,-0.00039203, -0.00019646,0.00009735,0.00039077,0.00003436,0.00006822,-0.00025725,0. 00023425,-0.00001874,0.00001947,-0.00002788,0.00000693,0.00000686,0.00 003938,-0.00003140,0.00003076,0.00004750,0.00000577,0.00019152,0.00007 816,-0.05284035,-0.01651660,-0.03810314,-0.00091190,-0.03531819,0.0284 7274,0.00066629,-0.00032546,0.00056244,0.03024997,0.04392369,0.0003968 5,-0.00918425,-0.14248370,0.07064963,0.19872371,0.50202489,-0.00020953 ,0.00008941,-0.00046943,-0.00166793,0.00252178,-0.00070161,-0.00274684 ,-0.00025620,-0.00028261,0.00056749,0.00003872,-0.00016364,0.00001287, 0.00027733,0.00021233,0.00013442,-0.00026719,0.00005587,-0.00023872,-0 .00000462,-0.00014376,-0.00001734,0.00016169,0.00035411,-0.00046800,-0 .00045459,-0.00031032,0.00015369,0.00016978,-0.00025868,0.00000795,-0. 00001648,0.00001530,0.00002067,0.00002358,-0.00004377,0.00001832,0.000 01045,-0.00003249,-0.00006375,0.00005780,-0.00000664,0.02521203,-0.010 99300,0.04692895,0.00480925,0.03136986,-0.03326532,0.00042645,0.000154 72,-0.00080011,-0.05506462,-0.02986976,-0.02557104,-0.06413934,0.11019 569,-0.24903075,0.20991413,-0.13815148,0.52066568,0.00114656,-0.000523 31,0.00037976,-0.00433570,-0.00855403,-0.00128321,-0.00157628,0.000331 76,-0.00166898,-0.00197434,0.00001060,-0.00006813,0.00047487,-0.000380 50,-0.00022322,-0.00022693,-0.00012946,-0.00006976,0.00006690,0.000069 23,0.00007325,0.00009464,-0.00021597,-0.00036421,0.00095634,0.00062892 ,0.00001137,-0.00038873,0.00013602,0.00020014,0.00000978,-0.00001853,- 0.00000005,-0.00002295,-0.00004547,0.00003458,0.00003629,-0.00005433,- 0.00003214,-0.00004629,0.00001924,-0.00001625,-0.20248584,-0.09102488, -0.07008346,-0.00901494,0.02833420,-0.04855942,0.00190556,-0.00170067, -0.00344505,-0.03253814,-0.02691052,-0.00392111,0.03848366,0.00074411, 0.03506822,-0.13083971,-0.07061733,-0.01280452,0.43202306,-0.00037685, -0.00070450,-0.00001386,-0.01017780,-0.00143343,-0.01187388,-0.0073144 9,-0.00193926,-0.00074806,-0.00080230,-0.00089513,0.00069791,0.0002717 3,-0.00010132,0.00018862,0.00018191,-0.00014417,-0.00015395,-0.0001199 6,-0.00021194,-0.00019205,-0.00018064,0.00015331,0.00002925,0.00046787 ,-0.00161326,0.00029653,-0.00005867,-0.00143074,-0.00067085,0.00007584 ,-0.00005370,0.00003319,0.00001813,-0.00003136,-0.00005055,0.00000639, -0.00007246,-0.00006701,-0.00015676,-0.00000155,0.00011033,-0.06587236 ,-0.14149810,-0.00036243,0.00977804,0.04274809,-0.02621819,-0.00121432 ,0.00012127,0.00485850,-0.03051828,-0.03416060,-0.00723403,0.02605751, -0.01954175,0.05936324,-0.10596058,-0.24318758,0.05622669,0.16238891,0 .50310020,0.00124655,0.00046646,0.00013176,0.00101958,-0.00523099,0.01 119040,0.00554342,0.00367866,0.00013077,-0.00042632,0.00035834,-0.0010 4193,-0.00038265,0.00021105,0.00025055,0.00003012,-0.00010752,-0.00005 464,0.00006467,0.00000260,0.00003394,-0.00048999,-0.00025883,-0.000606 84,0.00123148,0.00062739,0.00147620,-0.00081323,-0.00003629,-0.0003592 0,-0.00006889,0.00006847,0.00001739,-0.00005555,-0.00007367,-0.0000035 3,-0.00001485,0.00004450,0.00001739,0.00021497,-0.00018197,-0.00019620 ,-0.09915350,-0.02961614,-0.15028073,-0.02945897,-0.00589505,-0.020972 90,-0.00337819,0.00419818,-0.00217368,0.00128611,-0.00109723,-0.003140 17,0.00744433,0.02897436,-0.01184291,0.02359157,0.09709387,-0.13084577 ,0.19284442,-0.17803889,0.54721673,-0.00105211,-0.00028016,-0.00025614 ,-0.00001243,0.00314542,0.00022244,-0.00028215,-0.00064030,0.00038132, 0.00045343,-0.00026837,-0.00010235,-0.00008273,0.00009834,0.00006945,0 .00004206,-0.00002748,0.00002736,-0.00006894,0.00004303,0.00001102,0.0 0008619,0.00002550,0.00018725,-0.00059205,-0.00001462,-0.00025833,0.00 038602,0.00072468,0.00010789,-0.00001226,0.00001369,-0.00000366,0.0000 1732,0.00002743,-0.00001566,0.00000253,0.00002033,-0.00000549,-0.00001 129,0.00003779,0.00001964,-0.00519488,0.01046905,-0.02042898,-0.001145 69,-0.00509994,-0.00468797,-0.00023326,0.00099806,-0.00110504,-0.00078 035,-0.00054160,0.00047052,0.00250996,-0.00443595,-0.00126022,0.007571 93,-0.00614410,0.01183360,-0.08355687,0.03019474,-0.08939745,0.0825044 8,-0.00095258,-0.00022903,0.00001739,0.00119195,-0.00161695,-0.0007213 6,0.00054305,0.00063875,0.00028435,-0.00059259,-0.00011993,0.00012343, 0.00010964,-0.00014767,-0.00009838,-0.00007166,0.00008477,-0.00002276, 0.00006525,0.00004797,0.00002870,0.00010558,-0.00002491,-0.00009355,0. 00029894,-0.00059582,0.00004835,0.00035533,-0.00159562,-0.00039109,-0. 00002263,0.00000512,-0.00000249,-0.00001353,0.00000785,0.00003494,0.00 000454,-0.00000100,0.00001502,0.00002668,-0.00000348,-0.00000805,-0.00 314086,0.01020307,-0.01071005,-0.00468732,0.00150566,0.00033321,-0.000 17442,0.00024776,-0.00074309,-0.00047940,-0.00063012,-0.00061430,-0.00 522468,-0.00176688,0.00279599,0.01101525,-0.00773029,0.02384921,0.0295 6211,-0.09320390,0.09517572,-0.02966632,0.09698877,0.00007953,0.000509 21,-0.00053208,0.00215175,0.00025999,-0.00167502,-0.00005816,-0.000132 28,0.00062516,-0.00038729,-0.00013522,0.00055013,0.00022174,-0.0002720 5,-0.00004129,-0.00005848,0.00015276,0.00000289,0.00000562,0.00002344, 0.00006484,0.00040595,0.00018079,0.00017736,-0.00069640,-0.00011252,-0 .00081069,0.00047029,-0.00020693,0.00067911,0.00001450,-0.00002966,-0. 00001821,0.00001411,0.00004490,0.00004894,0.00001877,-0.00000223,-0.00 000038,-0.00003177,0.00007803,0.00006231,-0.00558899,0.00691270,-0.010 63692,-0.00464370,-0.00035746,0.00199335,-0.00000051,0.00053225,-0.000 81910,0.00015250,-0.00069684,0.00020966,-0.00031090,0.00355759,0.00308 601,-0.00528254,0.00334789,-0.00684288,-0.09025448,0.09585278,-0.24401 369,0.10036283,-0.10921307,0.25868249,-0.00003974,-0.00014143,0.000018 53,0.00038609,0.00093118,-0.00087725,-0.00064903,-0.00023503,0.0001217 9,-0.00007467,0.00010176,0.00017637,0.00002846,-0.00007477,-0.00003899 ,-0.00001039,0.00003414,-0.00000034,0.00002742,-0.00003414,-0.00000790 ,0.00000098,0.00001391,0.00000015,0.00002463,-0.00005006,-0.00001465,- 0.00001082,0.00000568,0.00000792,0.00002625,-0.00000882,-0.00000008,0. 00000912,-0.00001338,-0.00000395,-0.00000463,-0.00001860,-0.00000970,- 0.00001672,0.00002712,0.00001795,0.00290796,-0.00492316,-0.00027138,0. 00000085,0.00017195,0.00072845,-0.00044001,0.00036588,0.00036868,0.003 41893,-0.00015501,-0.00397281,-0.00588182,-0.00594285,-0.00362688,-0.2 0118400,-0.09279087,-0.10888115,-0.00720828,-0.00395138,-0.00798998,-0 .00108154,0.00154301,0.00193130,0.21104743,-0.00002371,-0.00004220,-0. 00003113,0.00018531,0.00134427,-0.00115023,-0.00098906,-0.00077027,-0. 00012840,-0.00006679,-0.00002384,0.00021323,0.00007042,-0.00005077,-0. 00003063,0.00001401,0.00001729,0.00000575,0.00001741,-0.00005293,-0.00 003338,0.00002666,0.00003956,0.00000805,-0.00002101,-0.00012658,-0.000 10213,-0.00002336,0.00003023,0.00003816,0.00003863,-0.00003509,0.00001 393,0.00001028,-0.00001267,-0.00000219,0.00000224,-0.00001944,-0.00001 277,-0.00004930,0.00006632,0.00004524,-0.00363670,-0.00264305,0.004945 61,0.00058967,-0.00067203,0.00058551,0.00024765,-0.00030768,-0.0003747 0,-0.00109805,0.00144338,0.00405799,0.01121441,0.00876282,0.00672463,- 0.09324886,-0.09751130,-0.04724114,-0.02070627,-0.00686211,-0.01535687 ,0.00204084,-0.00036603,-0.00112728,0.10368204,0.09794392,0.00003191,- 0.00001751,0.00003252,0.00028449,0.00023921,0.00028334,0.00003580,-0.0 0013812,-0.00006488,-0.00001797,-0.00011792,0.00000294,0.00003016,0.00 000565,0.00003138,0.00001762,-0.00001500,-0.00000150,-0.00000548,-0.00 002449,-0.00002369,-0.00001355,0.00001799,0.00000316,-0.00001020,-0.00 003867,-0.00003495,-0.00002077,0.00003865,0.00000496,0.00001694,-0.000 01632,0.00001464,0.00000437,-0.00000960,-0.00000413,0.00000321,-0.0000 0519,-0.00000973,-0.00001796,0.00003020,0.00001292,-0.00089819,0.00373 267,0.00228251,0.00070481,0.00070835,-0.00071404,0.00034343,-0.0003518 9,-0.00027812,-0.00310558,0.00503622,-0.00201578,-0.02053679,-0.013878 50,-0.00872912,-0.10900781,-0.04690614,-0.11755597,0.00872378,0.004863 79,0.00834292,0.00144662,-0.00178829,-0.00039621,0.12128069,0.05013440 ,0.11963926,-0.00002947,-0.00006147,0.00000979,-0.00046198,0.00048576, 0.00016224,-0.00002585,-0.00023483,0.00034846,0.00008738,0.00009726,0. 00001282,-0.00002272,0.00000432,0.00000347,0.00000282,0.00000427,0.000 01713,0.00000204,-0.00000211,-0.00000128,0.00000087,-0.00000952,0.0000 1677,-0.00002968,-0.00002659,-0.00000970,0.00000412,0.00001430,-0.0000 1497,0.00000722,-0.00000094,-0.00000049,0.00000670,-0.00000393,-0.0000 0530,-0.00000237,-0.00000326,-0.00000614,-0.00000248,0.00002526,0.0000 0317,-0.00080199,0.00043275,-0.00040542,-0.00077916,-0.00324144,-0.005 61776,-0.00000444,-0.00089817,0.00037646,-0.00602106,-0.02054876,0.011 41580,-0.09398983,-0.10252815,0.02907793,0.00730612,0.01031990,-0.0035 8013,0.00259575,-0.00110688,-0.00393358,0.00036227,0.00029135,-0.00040 521,-0.00106504,0.00127593,0.00203627,0.09365726,0.00004279,-0.0000293 1,0.00001940,0.00011639,-0.00027284,-0.00030375,-0.00003918,-0.0003488 5,0.00024119,-0.00011882,-0.00001402,0.00007786,0.00004219,-0.00006226 ,-0.00002977,-0.00000878,0.00002526,-0.00001007,0.00003020,-0.00003609 ,-0.00001864,-0.00000945,0.00001497,-0.00002304,0.00006014,-0.00000064 ,0.00002684,-0.00003172,0.00000675,-0.00000310,0.00002319,-0.00001222, 0.00001172,0.00000813,-0.00002239,-0.00000175,-0.00000519,-0.00002230, -0.00001207,-0.00002065,0.00003648,0.00001772,0.00055982,0.00033908,-0 .00061371,-0.00432836,0.00238254,-0.00061401,-0.00001578,-0.00019314,0 .00050045,-0.00299338,-0.00842692,0.00647611,-0.10269190,-0.23835667,0 .08657863,-0.00680640,-0.00862200,0.00209401,-0.00022326,0.00247085,0. 00411272,-0.00052376,-0.00039437,0.00027149,0.00197956,-0.00049038,-0. 00104279,0.11368929,0.25248045,-0.00005218,0.00006742,-0.00004498,0.00 004672,-0.00049304,-0.00021540,0.00023220,-0.00010326,0.00017106,-0.00 004978,-0.00006118,0.00001344,0.00001715,-0.00002896,-0.00001461,-0.00 001117,0.00002309,-0.00000493,0.00001120,0.00001019,0.00001609,0.00004 662,0.00000218,-0.00000794,-0.00005061,0.00000307,-0.00004164,0.000045 44,-0.00003358,0.00004029,-0.00000412,-0.00000176,-0.00000206,-0.00000 170,0.00000599,0.00000902,0.00000158,0.00000256,0.00000512,0.00000041, 0.00000705,0.00000727,-0.00049065,-0.00030723,-0.00111386,-0.00460177, 0.00042961,0.00109649,-0.00030990,-0.00036247,0.00038666,-0.00542633,- 0.01359746,0.00880768,0.02879070,0.08635162,-0.08417991,0.01364908,0.0 2256022,-0.00485030,-0.00481763,0.00301860,-0.00204548,0.00038750,0.00 129242,-0.00032005,0.00135040,-0.00186750,-0.00034860,-0.03087957,-0.0 9599934,0.08300537,-0.00003165,-0.00008927,-0.00002452,0.00037503,0.00 012665,0.00065509,-0.00010699,-0.00004792,-0.00023971,0.00002811,-0.00 000899,-0.00002274,-0.00000250,0.00002747,-0.00001024,0.00001715,-0.00 002010,0.00001166,-0.00003172,-0.00000556,-0.00000510,0.00000113,0.000 01943,0.00004096,-0.00003218,-0.00002714,-0.00004825,0.00001872,0.0000 1059,0.00000603,-0.00000195,-0.00000126,-0.00000039,0.00000055,0.00000 964,-0.00000478,0.00000469,0.00000688,-0.00000189,0.00000192,-0.000002 33,0.00000211,0.00258672,-0.00502884,-0.00079507,0.00846871,-0.0051598 9,0.01113608,-0.00099943,0.00222711,0.00141098,-0.08429998,0.03058168, -0.08772239,-0.00483297,0.01252420,-0.02063506,-0.00064297,-0.00509828 ,-0.00385187,-0.00090545,-0.00052173,0.00037731,-0.00050770,0.00054377 ,0.00045881,-0.00021961,0.00037414,-0.00130098,-0.00085380,0.00130174, 0.00201071,0.08198110,-0.00018549,-0.00042202,0.00004711,0.00155649,0. 00023263,0.00070966,-0.00041297,0.00027767,-0.00015485,-0.00028178,0.0 0007994,0.00023881,0.00006642,-0.00008891,-0.00004777,-0.00001060,0.00 002730,-0.00003042,0.00003316,-0.00004852,-0.00002887,-0.00000715,0.00 003303,-0.00001332,0.00008166,-0.00003419,0.00000288,-0.00002746,-0.00 000109,-0.00000131,0.00001572,-0.00000915,0.00000531,0.00000400,-0.000 01729,0.00000182,-0.00000496,-0.00003182,-0.00000927,-0.00002312,0.000 00272,0.00002196,-0.00550627,-0.00183474,0.00306883,0.01119481,-0.0072 5676,0.02341949,0.00146277,-0.00045762,-0.00215140,0.03127429,-0.09726 367,0.09900829,-0.00479299,0.00862728,-0.01190514,-0.00427451,0.001732 91,0.00036156,-0.00053995,-0.00085388,-0.00044790,0.00060506,-0.000364 80,-0.00032131,-0.00049291,0.00035827,-0.00044887,0.00202598,-0.000442 38,-0.00092055,-0.03175296,0.09779228,0.00003208,0.00028997,0.00004148 ,-0.00104921,-0.00084410,-0.00065862,0.00047812,0.00026981,0.00024231, 0.00012514,-0.00001584,-0.00012416,-0.00004899,0.00004215,0.00002698,- 0.00001415,-0.00000558,0.00000691,-0.00000034,0.00004935,0.00002970,0. 00000593,-0.00003716,-0.00002868,-0.00000917,0.00005914,0.00003157,0.0 0000701,-0.00002556,0.00000499,-0.00002096,0.00000956,-0.00000664,-0.0 0001207,0.00001634,0.00000780,0.00000338,0.00002710,0.00001937,0.00002 636,-0.00003613,-0.00002974,-0.00040275,0.00448769,0.00261867,-0.00509 389,0.00395308,-0.00654382,0.00162558,-0.00164249,-0.00059514,-0.08805 848,0.09837404,-0.23505120,-0.00358245,0.00803171,-0.00994300,-0.00465 562,-0.00072708,0.00226292,0.00073474,-0.00027311,0.00043342,0.0004544 7,-0.00037467,-0.00047432,-0.00034109,0.00058489,-0.00046634,0.0013178 8,-0.00172318,-0.00043926,0.09845307,-0.11050487,0.24879761,-0.1185721 1,0.04509156,0.01316224,0.00077241,0.00296897,0.01140308,-0.00423803,0 .00060648,-0.00099318,0.00054492,0.00105064,-0.00017850,-0.00004663,-0 .00038924,-0.00009745,-0.00023478,0.00023755,0.00016610,0.00021036,-0. 00005060,0.00005591,0.00002848,-0.00015894,0.00018434,0.00018364,-0.00 028895,0.00003198,0.00033383,0.00014060,-0.00021820,0.00000923,-0.0000 2843,0.00001681,0.00001542,0.00002256,-0.00000977,0.00001415,0.0000120 1,-0.00006876,-0.00000698,0.00004250,-0.00004660,-0.00053442,-0.000261 04,0.00017803,0.00016853,0.00038719,-0.00027157,0.00003078,-0.00004489 ,-0.00004249,-0.00014833,-0.00016067,0.00005154,0.00011640,0.00007171, 0.00011748,0.00004264,0.00012314,-0.00005938,-0.00031719,-0.00008357,0 .00033369,0.00009857,0.00011071,-0.00007267,0.00002507,0.00002185,-0.0 0000691,0.00000747,0.00000786,0.00000616,0.00000373,0.00003156,-0.0000 3433,0.54437665,0.04657271,-0.13076582,-0.01374584,-0.00380308,0.00054 862,-0.00895565,0.00328841,0.00022741,-0.00013329,0.00012244,-0.000465 99,0.00129508,-0.00002547,0.00067564,0.00001321,0.00004192,0.00014081, -0.00004362,0.00004813,0.00018928,0.00013817,0.00004063,-0.00021709,-0 .00009669,-0.00055655,0.00045280,-0.00003048,0.00016451,0.00002640,-0. 00001596,-0.00005308,0.00000884,0.00000463,-0.00000465,0.00003357,0.00 000226,-0.00001026,0.00006406,0.00005419,0.00003396,-0.00012073,0.0000 5543,-0.00024532,0.00178515,0.00079519,0.00011106,-0.00057739,0.000416 46,0.00002190,0.00015643,-0.00001936,0.00017607,0.00003248,-0.00000428 ,-0.00015254,-0.00018650,0.00004249,0.00001993,-0.00041259,0.00000827, -0.00008614,-0.00033680,-0.00053774,-0.00002560,0.00021762,0.00014642, -0.00008719,-0.00000062,0.00002961,-0.00000120,-0.00000069,-0.00000343 ,-0.00001121,-0.00002637,0.00002014,0.04133231,0.54540047,0.01790830,- 0.01907323,-0.08393315,0.02030013,-0.02349785,-0.01749201,0.00317314,- 0.00165223,-0.00032457,-0.00026938,0.00166499,-0.00571227,0.00077311,- 0.00127510,-0.00019130,-0.00036216,-0.00020183,0.00038382,0.00024709,- 0.00029015,-0.00020141,0.00001406,-0.00006432,0.00042230,-0.00028869,- 0.00072924,0.00005224,0.00039627,0.00036438,0.00001349,0.00013760,-0.0 0004972,-0.00002258,0.00006761,-0.00000209,-0.00004255,0.00002676,-0.0 0016222,-0.00010603,0.00006268,0.00024633,-0.00020203,0.00061094,-0.00 136204,0.00060149,0.00005451,-0.00019473,0.00007313,0.00002568,-0.0000 4145,0.00005981,0.00006968,-0.00004950,0.00004904,-0.00003742,0.000134 35,-0.00002323,0.00010760,-0.00013554,0.00018980,-0.00011834,-0.000005 59,-0.00077387,0.00021845,0.00001141,0.00012141,0.00005971,0.00005273, -0.00000140,0.00001753,0.00002409,0.00000830,0.00002116,-0.00000505,-0 .00004409,0.03396017,-0.00495512,0.48089104,-0.00508055,-0.00153733,0. 02353209,-0.00524640,0.00262217,-0.00086205,0.00108897,-0.00129732,-0. 00215076,0.00025170,-0.00034768,0.00134574,-0.00017388,0.00016273,0.00 003777,0.00007678,0.00006893,-0.00004722,0.00000264,0.00007742,0.00006 990,-0.00001182,-0.00004850,-0.00014478,0.00011408,0.00030316,0.000026 01,-0.00011440,-0.00012875,0.00000566,-0.00004404,0.00001173,0.0000265 5,0.00000582,-0.00002162,-0.00000382,-0.00001994,0.00000986,-0.0000155 2,-0.00002084,0.00005609,0.00005891,0.00013106,0.00054636,-0.00014094, -0.00006798,-0.00008362,-0.00005507,-0.00002532,-0.00002806,0.00001920 ,0.00000625,0.00003208,-0.00001093,-0.00001772,0.00003142,-0.00001124, -0.00007342,-0.00001688,-0.00007608,0.00031232,-0.00025613,0.00026868, -0.00022595,0.00014551,0.00001998,-0.00003589,-0.00004656,0.00002525,0 .00001640,0.00003436,-0.00003084,-0.00001919,0.00001424,-0.00004426,-0 .08256693,0.00726941,0.02568493,0.40679041,0.00091718,0.00480053,-0.02 378764,0.00344959,-0.00480189,-0.00055955,0.00018512,-0.00021143,0.000 21248,-0.00037758,0.00076324,-0.00144958,0.00024189,-0.00053024,-0.000 07454,-0.00013635,-0.00011143,0.00014550,0.00008324,-0.00021938,-0.000 07296,-0.00005619,0.00002940,0.00015329,0.00013676,-0.00024304,0.00000 090,0.00002720,0.00010968,-0.00003489,0.00007664,-0.00001030,-0.000023 64,0.00003218,-0.00000801,-0.00004035,0.00001471,-0.00006332,-0.000075 36,0.00001707,0.00011341,-0.00011639,-0.00022098,-0.00035586,0.0005970 7,-0.00009712,0.00011662,-0.00012468,0.00000130,0.00003638,0.00000984, 0.00000614,-0.00008896,-0.00000907,0.00006389,-0.00005830,0.00003427,0 .00003312,0.00002005,-0.00007558,0.00001865,-0.00000251,0.00004086,-0. 00004141,0.00001653,0.00002301,-0.00003340,0.00001842,0.00001315,-0.00 001813,0.00001180,0.00001827,-0.00001719,0.00000476,0.00001514,0.00588 803,-0.07651387,-0.00293827,-0.06662345,0.47728477,0.00863336,-0.00846 553,-0.01427310,0.00073632,0.00021212,0.00050633,-0.00127613,0.0014124 7,0.00237513,-0.00025816,-0.00067044,0.00062368,-0.00026182,0.00044172 ,0.00001875,0.00004437,-0.00004661,-0.00012380,-0.00011832,0.00032917, 0.00011348,0.00004086,-0.00007402,-0.00016662,-0.00012012,0.00040084,0 .00013234,0.00010905,-0.00012475,0.00001645,-0.00021378,0.00005345,0.0 0002357,-0.00007868,0.00009757,0.00005204,0.00001455,0.00013530,0.0001 1518,0.00016194,-0.00035593,-0.00009313,-0.00025740,0.00060136,0.00002 090,-0.00031228,-0.00001928,-0.00005074,0.00009384,0.00010594,-0.00015 852,-0.00003197,0.00003813,-0.00011738,-0.00001695,-0.00027438,0.00015 726,0.00018108,0.00036167,-0.00009308,-0.00021815,-0.00016688,0.000480 55,0.00025914,0.00008575,0.00002566,-0.00016383,-0.00012841,-0.0000465 0,-0.00005357,-0.00012445,0.00005401,0.00001831,-0.00008268,0.00011937 ,0.02884952,-0.00455578,-0.16255949,-0.01616251,-0.02894979,0.50447256 ,0.00047086,-0.00062785,0.00053623,0.00002604,0.00021618,-0.00010691,- 0.00011306,0.00000892,0.00012514,-0.00002882,-0.00004789,0.00006587,-0 .00000774,0.00001809,0.00001192,0.00000125,0.00000292,-0.00001037,-0.0 0000706,0.00000772,0.00000617,0.00000661,-0.00000299,-0.00000250,-0.00 001812,-0.00000242,0.00001856,0.00000768,0.00000849,-0.00000753,-0.000 00487,0.00000303,-0.00000444,-0.00000397,0.00000679,0.00000216,0.00000 299,0.00000714,0.00000531,0.00000671,-0.00001262,-0.00000238,0.0000034 9,0.00006206,0.00000326,0.00000902,-0.00003957,0.00002330,0.00001390,0 .00001805,-0.00001434,0.00001439,0.00001175,0.00000120,-0.00000551,-0. 00004263,-0.00000175,0.00001503,-0.00002867,-0.00000877,-0.00002529,-0 .00001065,-0.00004720,0.00000716,0.00001765,0.00000900,-0.00002460,-0. 00000094,0.00000004,-0.00001104,-0.00000803,0.00001094,-0.00000048,-0. 00000191,0.00001092,-0.00256498,0.00923332,0.00826383,-0.10635830,0.04 644691,0.02401782,0.53664126,-0.00021477,0.00028722,0.00155855,-0.0002 7727,0.00036769,-0.00000302,-0.00001483,0.00002246,-0.00001676,0.00002 114,-0.00010954,0.00011890,-0.00001255,0.00005393,0.00000969,0.0000136 2,0.00001191,-0.00001992,-0.00000831,0.00002443,0.00000806,0.00000844, -0.00000732,-0.00001925,-0.00002315,0.00002780,0.00000460,-0.00000488, -0.00000792,0.00000102,-0.00000794,0.00000080,0.00000327,-0.00000206,- 0.00000098,0.00000365,-0.00000205,0.00000314,0.00000706,-0.00000247,-0 .00001049,0.00001218,0.00003742,0.00007560,-0.00003245,-0.00000112,-0. 00002099,0.00001374,0.00000435,0.00000257,-0.00000870,0.00000883,0.000 01104,0.00000136,-0.00000284,-0.00003316,0.00000181,0.00000815,-0.0000 2495,-0.00001540,0.00000477,-0.00001767,-0.00001610,-0.00001092,0.0000 2781,0.00000077,-0.00002503,-0.00000353,0.00000638,-0.00000215,0.00000 194,0.00000200,-0.00000359,0.00000155,-0.00000314,0.00343496,0.0025577 8,-0.00593085,0.04483802,-0.12268278,-0.02402308,0.05196479,0.50644337 ,-0.00063593,0.00205439,-0.00587670,0.00178355,-0.00133194,0.00093720, -0.00065854,0.00007267,-0.00026128,-0.00013567,0.00041700,-0.00068010, 0.00012684,-0.00019136,-0.00002894,-0.00004598,-0.00002450,0.00005373, 0.00002990,-0.00010460,-0.00005395,-0.00003957,0.00005009,0.00006332,0 .00005992,-0.00011271,-0.00003559,-0.00001495,0.00002780,0.00000485,0. 00004365,-0.00001162,-0.00000141,0.00001572,-0.00002052,-0.00001207,0. 00000020,-0.00004382,-0.00003181,-0.00000730,0.00003949,-0.00002167,-0 .00010631,-0.00038443,0.00001473,0.00004581,0.00015317,-0.00003105,-0. 00001331,-0.00004002,0.00001146,-0.00004037,-0.00001663,0.00000988,0.0 0003192,0.00008250,-0.00002134,-0.00003680,-0.00000927,0.00001021,0.00 004293,0.00008118,0.00000884,-0.00003602,-0.00004720,-0.00002412,0.000 03929,0.00002088,0.00000354,0.00001440,0.00002106,-0.00001438,0.000006 80,0.00001971,-0.00003986,0.02315091,-0.02550848,-0.01250634,0.0305667 9,-0.03148229,-0.09122911,0.02140149,-0.02636546,0.57159009,0.00072783 ,-0.00029199,0.00131194,-0.00040944,0.00034145,-0.00024347,0.00013599, -0.00001028,0.00007942,0.00004098,-0.00012152,0.00016061,-0.00003640,0 .00005268,0.00001006,0.00001339,0.00000356,-0.00001460,-0.00001157,0.0 0002835,0.00001165,0.00001049,-0.00000845,-0.00001567,-0.00001291,0.00 003050,0.00000603,0.00000263,-0.00001041,0.00000246,-0.00001427,0.0000 0392,0.00000049,-0.00000536,0.00000628,0.00000436,0.00000019,0.0000119 5,0.00000902,0.00000299,-0.00001356,0.00000364,0.00002017,0.00008797,- 0.00000073,-0.00001610,-0.00003485,0.00000272,0.00000374,0.00000971,-0 .00000342,0.00000684,0.00000324,-0.00000285,-0.00000748,-0.00002059,0. 00000658,0.00001139,0.00001986,-0.00000031,-0.00001772,-0.00001606,0.0 0001543,0.00001730,0.00000585,0.00000297,-0.00000916,-0.00000784,-0.00 000302,-0.00000331,-0.00000785,0.00000391,-0.00000071,-0.00000637,0.00 001158,-0.00238102,0.00321039,-0.00013988,-0.00669230,-0.00343341,0.02 104920,-0.06073491,-0.00626143,0.05727402,0.06227493,0.00011881,0.0008 6950,-0.00161672,0.00048541,-0.00039577,0.00026543,-0.00015322,0.00002 658,-0.00007900,-0.00002840,0.00011086,-0.00018601,0.00003275,-0.00005 034,-0.00000561,-0.00001284,-0.00000996,0.00001453,0.00000702,-0.00002 556,-0.00001430,-0.00000702,0.00001000,0.00001962,0.00001264,-0.000031 63,-0.00000828,-0.00000121,0.00000846,0.00000176,0.00001071,-0.0000026 3,-0.00000149,0.00000370,-0.00000400,-0.00000295,0.00000077,-0.0000105 0,-0.00000803,-0.00000254,0.00001273,-0.00000684,-0.00002680,-0.000109 88,0.00000775,0.00000370,0.00004041,-0.00000808,-0.00000450,-0.0000153 8,0.00000397,-0.00001381,-0.00000018,0.00000042,0.00000746,0.00002993, -0.00000537,-0.00000518,0.00000940,0.00000999,0.00000700,0.00002086,0. 00001038,-0.00000497,-0.00001475,-0.00000645,0.00001149,0.00000358,-0. 00000164,0.00000427,0.00000255,-0.00000354,0.00000384,0.00000309,-0.00 001015,0.00282545,-0.00412844,-0.00002339,0.00700966,0.00132256,-0.026 78950,-0.00731516,-0.04980513,0.02990763,0.00522269,0.05170143,-0.0004 4691,0.00081643,-0.00049201,0.00024040,-0.00030247,0.00027144,0.000007 35,-0.00008431,-0.00019357,-0.00002282,0.00013024,-0.00016736,0.000053 02,-0.00006298,-0.00001275,-0.00000976,-0.00000275,0.00001921,0.000013 56,-0.00004269,-0.00001895,-0.00001331,0.00001662,0.00001889,0.0000191 6,-0.00004478,-0.00002011,-0.00001516,0.00001016,0.00000105,0.00002450 ,-0.00000687,0.00000090,0.00001086,-0.00001478,-0.00000729,-0.00000262 ,-0.00002147,-0.00001611,-0.00001383,0.00003512,0.00000451,-0.00000956 ,-0.00009575,-0.00000174,0.00002706,0.00003630,-0.00000935,-0.00001324 ,-0.00001145,0.00001763,-0.00000324,-0.00001677,0.00000797,0.00001049, 0.00002435,-0.00001099,-0.00001672,-0.00002666,-0.00000337,0.00002768, 0.00001744,-0.00001995,-0.00002952,-0.00000789,-0.00000206,0.00001549, 0.00001328,0.00000802,0.00000613,0.00001769,-0.00000640,-0.00000390,0. 00001176,-0.00001584,0.00215229,-0.00307255,0.00052897,0.00115189,0.00 306242,-0.01327606,0.05936123,0.02741126,-0.28859379,-0.06601965,-0.03 019615,0.31459009,0.00020998,0.00019306,0.00039744,-0.00014859,0.00001 189,-0.00008147,0.00019416,-0.00007388,0.00000498,0.00002320,0.0000041 9,0.00000030,0.00000509,-0.00000696,-0.00000411,0.00000133,0.00000114, 0.00000484,0.00000314,-0.00001059,-0.00000264,0.00000309,-0.00000110,0 .00000695,-0.00000350,-0.00002065,-0.00000497,-0.00000049,0.00000863,- 0.00000209,0.00001004,-0.00000236,-0.00000249,0.00000260,-0.00000206,- 0.00000169,0.00000002,-0.00000171,-0.00000199,-0.00000695,0.00001381,0 .00000582,0.00000845,-0.00000532,0.00001295,0.00000857,-0.00000570,-0. 00000566,-0.00000587,0.00000576,0.00001391,0.00000780,-0.00001699,0.00 000491,0.00000231,0.00000040,-0.00000148,-0.00000064,0.00000340,0.0000 0251,-0.00001556,0.00001721,-0.00001953,0.00000814,-0.00001494,0.00000 201,0.00001139,0.00000738,0.00000023,-0.00000047,0.00000258,0.00000134 ,-0.00000242,0.00000074,0.00000637,0.00059716,-0.00059178,-0.00086456, -0.01530396,-0.00439419,-0.01203357,-0.23029236,0.00167241,-0.11905020 ,0.00831638,0.00004429,0.00453495,0.25024051,-0.00013246,-0.00016293,0 .00011265,-0.00000657,0.00005561,-0.00003865,-0.00006312,-0.00002906,0 .00004354,-0.00000917,-0.00001578,0.00003099,-0.00000545,0.00000502,0. 00000510,0.00000052,-0.00000065,-0.00000294,-0.00000193,0.00000557,0.0 0000351,-0.00000107,-0.00000069,-0.00000485,0.00000164,0.00001085,0.00 000269,0.00000016,-0.00000424,-0.00000053,-0.00000545,0.00000129,0.000 00068,-0.00000160,0.00000212,0.00000052,0.00000071,0.00000265,0.000000 39,0.00000447,-0.00000564,-0.00000453,-0.00001343,0.00002205,-0.000006 53,0.00000223,-0.00001199,0.00000302,0.00000384,0.00001310,-0.00000296 ,0.00000541,-0.00000398,-0.00000349,-0.00000380,-0.00000940,0.00000017 ,-0.00000247,0.00000507,-0.00000375,-0.00000435,-0.00001274,0.00000952 ,0.00000461,-0.00000129,0.00000338,0.00000141,-0.00000215,-0.00000094, -0.00000305,-0.00000224,0.00000156,-0.00000129,-0.00000140,0.00000859, -0.00055215,0.00048084,0.00054980,0.01843976,0.00097196,0.01468100,-0. 00114796,-0.04691054,-0.00122071,0.00329683,-0.00121854,0.00187406,-0. 00194742,0.04739362,-0.00004898,0.00017721,0.00025276,0.00001179,0.000 04008,-0.00008284,-0.00000721,0.00003272,0.00003890,-0.00000826,-0.000 02864,0.00001573,-0.00000864,0.00001614,0.00000342,0.00000172,-0.00000 274,-0.00000496,-0.00000408,0.00000857,0.00000388,0.00000193,-0.000003 76,-0.00000252,-0.00000971,0.00000954,0.00000499,0.00000425,0.00000066 ,0.00000035,-0.00000441,0.00000175,-0.00000131,-0.00000282,0.00000430, 0.00000145,0.00000120,0.00000570,0.00000511,0.00000481,-0.00001116,-0. 00000276,-0.00000343,0.00001592,0.00000388,-0.00000302,-0.00000998,0.0 0000102,0.00000472,0.00000274,-0.00000708,-0.00000043,0.00000867,-0.00 000175,-0.00000173,-0.00000482,0.00000084,0.00000207,0.00000383,0.0000 0009,-0.00000509,-0.00000127,0.00000513,0.00000543,-0.00000066,-0.0000 0020,-0.00000225,-0.00000229,-0.00000247,-0.00000231,-0.00000514,0.000 00154,0.00000166,-0.00000328,0.00000508,-0.00009187,-0.00029916,-0.000 47122,0.00678264,0.00105605,0.00382846,-0.12197622,0.00007720,-0.12819 712,-0.02564563,-0.00030397,-0.01524567,0.13325595,0.00119565,0.135919 23,0.00005056,0.00002116,-0.00024685,0.00004400,-0.00005385,0.00007176 ,-0.00001437,0.00002235,-0.00004935,-0.00000118,0.00002273,-0.00002441 ,0.00000245,-0.00000665,-0.00000318,-0.00000105,-0.00000002,0.00000169 ,0.00000158,-0.00000410,-0.00000252,-0.00000232,0.00000348,0.00000049, 0.00000740,-0.00000059,-0.00000159,-0.00000314,-0.00000154,0.00000175, 0.00000186,-0.00000057,0.00000125,0.00000117,-0.00000262,-0.00000048,- 0.00000107,-0.00000289,-0.00000134,-0.00000191,0.00000189,0.00000116,0 .00001032,-0.00001413,-0.00000345,-0.00000459,0.00001276,-0.00000260,- 0.00000393,-0.00001093,-0.00000041,-0.00001050,0.00000792,-0.00000155, 0.00000035,0.00001262,0.00000069,-0.00000405,-0.00001013,0.00000480,0. 00002070,-0.00000463,0.00000150,-0.00001566,0.00001144,-0.00000273,-0. 00000211,-0.00000153,0.00000272,0.00000535,0.00000412,-0.00000531,0.00 000080,0.00000153,-0.00001135,-0.00006010,-0.00069799,-0.00015418,0.00 889586,0.01474070,-0.00333408,-0.10767228,-0.11086782,0.01636205,-0.00 409453,-0.00527556,0.00043299,-0.01183625,-0.02319453,0.00473358,0.113 89549,0.00044491,0.00026171,-0.00022209,0.00001810,-0.00001922,0.00002 416,0.00002410,0.00007617,-0.00001054,0.00001347,0.00000131,-0.0000095 8,-0.00000615,0.00000763,-0.00000138,0.00000184,0.00000298,-0.00000255 ,-0.00000231,0.00000960,0.00000015,0.00000399,0.00000159,-0.00000361,- 0.00000606,0.00000168,-0.00000683,0.00000266,-0.00000498,0.00000640,-0 .00000271,-0.00000097,0.00000180,-0.00000174,0.00000065,0.00000287,-0. 00000062,0.00000180,0.00000484,0.00000086,-0.00000683,0.00000354,-0.00 000039,-0.00004392,-0.00001695,0.00000012,0.00002324,-0.00000571,-0.00 000264,-0.00001420,0.00000372,-0.00000823,0.00000216,-0.00000023,0.000 00203,0.00002113,-0.00000181,-0.00000249,0.00002676,0.00001421,-0.0000 1484,0.00002396,0.00001600,0.00001682,-0.00002508,-0.00000468,0.000014 19,0.00000072,-0.00000526,0.00000276,-0.00000309,-0.00000164,0.0000046 9,-0.00000149,-0.00000146,-0.00049802,0.00022694,0.00105733,-0.0159248 7,-0.01911689,0.00503285,-0.10746735,-0.24415880,0.02748305,-0.0005732 2,-0.00179676,0.00053948,0.00071013,0.00152144,-0.00079553,0.11994192, 0.26634040,0.00007103,0.00023176,0.00001430,-0.00002543,-0.00003104,-0 .00003346,0.00001676,0.00004847,0.00000124,0.00000851,-0.00001861,0.00 000209,-0.00000722,0.00001140,0.00000155,0.00000093,-0.00000196,-0.000 00214,-0.00000293,0.00000849,0.00000267,0.00000351,-0.00000426,-0.0000 0210,-0.00000507,0.00000958,0.00000157,0.00000323,-0.00000344,0.000001 94,-0.00000519,0.00000147,-0.00000024,-0.00000201,0.00000294,0.0000014 9,0.00000041,0.00000329,0.00000320,0.00000231,-0.00000630,-0.00000156, -0.00000080,-0.00000745,0.00000631,-0.00001486,0.00000120,0.00000019,0 .00000130,-0.00000745,-0.00000418,-0.00000603,0.00001194,-0.00000354,- 0.00000178,0.00000949,0.00000012,0.00000819,0.00002068,0.00000890,-0.0 0000310,0.00000071,0.00002149,0.00000615,-0.00000153,-0.00000292,-0.00 000305,-0.00000526,-0.00000351,0.00000107,-0.00000559,0.00000015,0.000 00368,-0.00000356,-0.00000130,-0.00016108,0.00015524,-0.00032315,-0.00 594761,-0.00611342,0.00001582,0.01697084,0.02878244,-0.05127102,0.0145 1706,0.02740089,-0.00276507,-0.00735774,-0.01654947,0.00226067,-0.0189 9450,-0.03096531,0.05113334,-0.00173628,0.00110412,0.00081866,-0.00002 284,-0.00012318,-0.00105571,0.00156744,-0.00029708,0.00017839,0.000054 70,0.00014141,-0.00013658,0.00006282,-0.00009799,-0.00005126,-0.000006 67,0.00002849,0.00004131,0.00003936,-0.00006639,-0.00001570,0.00004759 ,-0.00003343,0.00007838,-0.00009499,-0.00021239,-0.00005799,0.00005773 ,0.00010548,-0.00002020,0.00007885,-0.00002244,-0.00002737,0.00001415, 0.00000113,-0.00000583,0.00000607,-0.00000454,0.00000646,-0.00002619,0 .00008070,0.00005053,0.00005895,-0.00018958,0.00007384,0.00008448,0.00 003094,-0.00000864,-0.00002151,-0.00001827,0.00007505,0.00001355,-0.00 006918,0.00004593,0.00003887,0.00001857,0.00000145,0.00003413,-0.00000 168,0.00006709,-0.00016234,0.00021972,-0.00033154,0.00011933,-0.000106 97,-0.00002349,0.00005671,0.00006708,-0.00000778,0.00000018,0.00000011 ,0.00001789,0.00000285,0.00000367,0.00001972,-0.00532302,-0.00272501,- 0.01033228,-0.10049965,-0.01276515,-0.02343505,-0.03424272,0.00775325, -0.02160208,0.00192630,-0.00255331,-0.00083527,-0.00289199,0.00521036, 0.00121656,0.00081702,0.00002036,-0.00046285,0.25874330,-0.00017400,-0 .00094533,0.00001254,0.00022374,0.00022081,0.00041033,-0.00066748,0.00 051402,0.00023950,0.00010462,-0.00017850,0.00003344,-0.00006986,0.0001 7275,0.00002563,0.00003207,0.00000561,-0.00003985,-0.00004634,0.000128 74,0.00001050,-0.00000871,0.00006547,-0.00008229,-0.00002385,0.0001321 4,-0.00009522,-0.00000544,-0.00011723,0.00005519,-0.00007777,0.0000009 4,0.00003647,-0.00002350,0.00000498,0.00002871,-0.00000909,0.00001853, 0.00003471,0.00003586,-0.00011168,-0.00000537,-0.00006066,-0.00006358, -0.00003383,0.00000219,0.00008294,-0.00001585,0.00000995,-0.00004214,- 0.00001054,-0.00002716,0.00000804,0.00000171,0.00000573,0.00005729,0.0 0000286,-0.00001317,0.00010403,0.00005029,-0.00010133,0.00014040,0.000 08505,0.00012373,-0.00013557,-0.00004174,0.00004940,-0.00000810,-0.000 02969,0.00000974,-0.00002387,-0.00000491,0.00002102,-0.00001088,-0.000 00089,0.00460784,0.00472390,0.00213014,0.00631611,-0.09298877,0.012251 64,0.02786782,0.00204818,0.01792251,-0.00103494,0.00083980,0.00020295, 0.00506677,-0.00423140,-0.00134758,-0.00073000,0.00235220,0.00023712,0 .00323823,0.36455141,-0.00134147,0.00172904,0.00306564,-0.00202926,-0. 00009053,0.00025696,0.00144798,-0.00112662,-0.00216457,0.00018401,0.00 031327,0.00002113,0.00012206,-0.00024404,-0.00006048,-0.00000764,0.000 04757,0.00007286,0.00008205,-0.00016589,-0.00003863,0.00000607,-0.0000 1702,0.00006666,0.00006932,-0.00020171,-0.00004597,-0.00005724,0.00007 629,-0.00001653,0.00013089,-0.00003335,-0.00001399,0.00005012,-0.00005 612,-0.00003277,-0.00001003,-0.00006522,-0.00005944,-0.00009816,0.0002 4636,0.00008453,0.00014355,-0.00019264,0.00005490,0.00008541,0.0000802 7,-0.00003853,-0.00007548,-0.00009612,0.00011953,0.00001832,-0.0000547 8,0.00004400,0.00004440,0.00011800,-0.00004922,-0.00007723,-0.00010248 ,-0.00000176,0.00014138,0.00003134,-0.00012281,-0.00018829,-0.00001127 ,0.00003921,0.00007671,0.00006885,0.00003263,0.00002499,0.00007440,-0. 00002522,-0.00001585,0.00004233,-0.00005857,-0.03870398,-0.00163076,-0 .02541895,-0.03366078,-0.00372509,-0.08500821,-0.00797272,0.00177006,- 0.00022019,-0.00042240,0.00023356,0.00247732,-0.00113395,0.00055215,0. 00164637,0.00042502,-0.00074882,-0.00021867,0.10912835,-0.08566641,0.1 8917352,0.00067713,-0.00035247,-0.00071681,0.00009282,0.00023505,0.000 30511,-0.00042549,0.00011004,-0.00009751,0.00000326,-0.00000550,0.0000 3739,-0.00001528,0.00004050,0.00002198,0.00000694,-0.00002151,-0.00000 756,-0.00001969,0.00002249,-0.00000389,-0.00003554,0.00007209,-0.00003 571,0.00005461,0.00008409,-0.00005740,-0.00005057,-0.00008902,0.000035 75,-0.00003300,0.00000207,0.00002184,-0.00000112,-0.00001125,0.0000008 7,-0.00000696,-0.00000908,-0.00001117,0.00000805,-0.00002788,-0.000018 27,-0.00006911,-0.00010060,-0.00009191,0.00001024,0.00006856,-0.000017 14,0.00000234,-0.00001362,-0.00000917,-0.00002310,-0.00000115,-0.00000 373,0.00000898,0.00003194,-0.00000052,-0.00001990,0.00003937,-0.000007 11,-0.00000073,0.00004073,0.00011215,0.00003246,-0.00006440,-0.0000320 1,0.00001711,-0.00000614,-0.00000621,0.00000594,-0.00000105,-0.0000071 0,0.00000547,0.00000384,-0.00001129,0.00035735,-0.00031741,-0.00001484 ,-0.01671586,0.02598767,-0.01487727,-0.00477867,-0.00110958,-0.0032785 8,-0.00013133,0.00017613,0.00025858,-0.00097547,0.00100285,0.00053917, 0.00034099,-0.00023919,0.00002409,-0.07498284,-0.00481818,-0.01081844, 0.54243508,-0.00085025,0.00129677,0.00038731,-0.00032086,-0.00042977,- 0.00003817,0.00066119,-0.00058075,-0.00047996,-0.00007056,0.00023882,- 0.00010374,0.00008522,-0.00020071,-0.00004257,-0.00003561,0.00002017,0 .00004777,0.00006380,-0.00013305,-0.00001375,0.00003281,-0.00011252,0. 00010099,-0.00000684,-0.00019624,0.00011369,0.00003909,0.00017437,-0.0 0008339,0.00009848,-0.00000837,-0.00004506,0.00002426,-0.00000234,-0.0 0002467,0.00001125,-0.00001766,-0.00002657,-0.00004420,0.00013160,0.00 002537,0.00009863,0.00003825,0.00006966,0.00000574,-0.00008349,0.00001 715,-0.00002074,0.00002255,0.00002660,0.00003472,-0.00000488,0.0000071 1,-0.00000637,-0.00002699,-0.00001923,0.00000156,-0.00010694,-0.000025 85,0.00010927,-0.00011815,-0.00011550,-0.00014473,0.00012984,0.0000644 2,-0.00002933,0.00001614,0.00002801,-0.00000524,0.00002766,0.00000172, -0.00001826,0.00001207,-0.00000516,-0.00422452,-0.00128657,-0.00211207 ,0.03282512,0.00213857,0.01836050,-0.00220188,-0.00055736,-0.00058752, 0.00035337,0.00005507,0.00005953,-0.00108158,0.00081733,-0.00026327,-0 .00002957,-0.00033054,0.00006423,0.02079682,-0.18291790,0.05016061,-0. 04975650,0.43325366,-0.00014020,0.00006935,-0.00077316,-0.00021636,0.0 0017259,-0.00045363,0.00035598,-0.00002316,0.00029253,0.00005449,-0.00 014477,0.00006387,-0.00003913,0.00005495,0.00000170,0.00001572,0.00000 031,-0.00000494,-0.00001188,0.00003820,0.00001495,0.00006623,-0.000054 40,0.00001843,-0.00010485,-0.00004048,0.00001814,0.00007783,0.00004481 ,-0.00001201,-0.00002031,0.00000658,-0.00001572,-0.00001301,0.00003222 ,0.00001373,0.00000829,0.00002831,0.00002612,0.00001287,-0.00001191,0. 00000238,0.00003949,0.00008087,0.00005398,-0.00003199,-0.00004484,0.00 001102,0.00001160,0.00000548,0.00000071,0.00000888,-0.00000708,0.00000 606,-0.00000950,-0.00003942,0.00002682,0.00006501,0.00007049,0.0000455 9,-0.00013016,0.00004769,-0.00008341,0.00012035,-0.00000293,-0.0000112 9,-0.00001321,-0.00001108,-0.00001954,-0.00000593,-0.00003213,0.000018 29,0.00000715,-0.00001932,0.00002854,-0.00294964,-0.00053322,-0.001170 05,-0.02127734,0.01841936,-0.02087437,0.00230718,-0.00031900,0.0000848 9,-0.00006324,0.00004294,0.00011421,0.00105860,-0.00040167,0.00036394, -0.00006273,0.00064327,0.00004661,-0.02506452,0.02856455,-0.07973555,0 .04378563,0.06215814,0.59718378,0.00058932,-0.00029489,-0.00002836,0.0 0001700,0.00010046,0.00011069,-0.00035041,0.00009138,0.00004404,0.0000 2140,-0.00009131,0.00005650,-0.00003183,0.00006867,0.00001693,0.000013 10,-0.00001067,-0.00001593,-0.00002292,0.00005028,0.00000655,-0.000003 59,0.00001890,-0.00003350,0.00000389,0.00007107,-0.00000936,-0.0000037 6,-0.00004369,0.00001591,-0.00003974,0.00000681,0.00001166,-0.00001072 ,0.00000602,0.00001025,-0.00000204,0.00000897,0.00000988,0.00001796,-0 .00004052,-0.00001678,-0.00003045,0.00004609,0.00000557,-0.00004558,0. 00002269,-0.00001425,0.00000943,-0.00000323,-0.00001933,-0.00001412,0. 00000426,-0.00001465,0.00000198,-0.00001722,0.00002007,0.00000663,0.00 006018,-0.00001286,-0.00000946,-0.00002437,0.00011631,0.00002043,0.000 00129,-0.00000993,-0.00001463,-0.00002225,-0.00000622,-0.00000076,-0.0 0001135,0.00000015,0.00000345,-0.00000765,0.00000255,-0.00379662,-0.00 499286,0.00063452,0.01284423,0.00837283,0.00932928,-0.00043663,-0.0006 4288,-0.00049960,0.00000152,0.00055376,0.00030900,-0.00002783,0.000119 13,0.00001994,0.00029897,-0.00072310,0.00028222,-0.00691458,-0.0175688 5,-0.00069082,-0.16482317,-0.03810009,0.02558986,0.44178007,0.00021025 ,0.00044010,-0.00023509,-0.00015733,0.00002924,0.00034947,0.00012690,- 0.00014097,-0.00036697,-0.00000076,0.00014524,-0.00002521,0.00000658,- 0.00008859,-0.00000610,-0.00002163,-0.00001947,0.00002477,0.00001990,- 0.00008422,-0.00000243,-0.00000209,-0.00000028,0.00003720,0.00005430,- 0.00002158,0.00002040,-0.00003348,-0.00000243,-0.00000062,0.00003317,0 .00000238,-0.00000703,0.00002131,-0.00001634,-0.00002354,-0.00000167,- 0.00002035,-0.00003731,-0.00003469,0.00007390,0.00000863,0.00004684,-0 .00008068,-0.00009165,0.00002628,0.00003962,-0.00001598,-0.00001928,-0 .00001937,0.00002167,-0.00000264,-0.00001250,0.00000397,0.00000964,0.0 0002514,-0.00001052,-0.00000680,-0.00001923,-0.00001069,0.00003161,0.0 0001736,0.00001460,-0.00002251,-0.00001039,0.00000175,0.00000947,0.000 00922,0.00000890,0.00000352,0.00001715,-0.00000416,-0.00000549,0.00001 300,-0.00001396,0.00007589,-0.00180042,-0.00080219,0.00304139,-0.03373 837,0.03093209,-0.00172556,-0.00160195,0.00047675,0.00025353,-0.000435 26,-0.00044711,-0.00012046,0.00021679,0.00019738,0.00041484,0.00002891 ,-0.00063937,-0.02335828,-0.04634858,0.02484318,-0.02331210,-0.0762482 8,-0.00222419,0.01711197,0.62396207,0.00086899,0.00075723,0.00067094,- 0.00015471,-0.00026562,-0.00064360,-0.00031538,0.00011826,0.00056345,0 .00003789,-0.00032225,0.00006706,-0.00008018,0.00014730,0.00005463,0.0 0002811,-0.00004514,-0.00004286,-0.00005126,0.00010345,0.00002473,0.00 000857,0.00000290,-0.00004940,-0.00002936,0.00011693,0.00002528,0.0000 2410,-0.00005371,0.00001482,-0.00008053,0.00001869,0.00000489,-0.00003 290,0.00003837,0.00002135,0.00000844,0.00004302,0.00003595,0.00005227, -0.00009464,-0.00005468,-0.00004054,0.00023908,0.00024842,-0.00010300, -0.00015274,0.00003520,0.00003893,0.00005324,-0.00004840,0.00002857,0. 00003307,-0.00001753,-0.00004208,-0.00005953,0.00002940,0.00003307,0.0 0004776,-0.00000314,-0.00005906,-0.00006711,0.00007825,0.00006969,0.00 001586,-0.00000116,-0.00003760,-0.00004047,-0.00002235,-0.00001499,-0. 00004536,0.00001270,0.00000877,-0.00003531,0.00004304,0.00009670,0.001 21843,0.00049212,0.01532220,0.03131724,-0.01761902,-0.00367324,-0.0042 4687,0.00177374,0.00016676,-0.00004854,-0.00037565,-0.00019500,0.00052 484,-0.00034262,0.00061209,-0.00238851,-0.00052571,-0.00347090,0.01157 142,-0.00885490,0.01610198,-0.00960246,-0.07411343,-0.07138068,0.01914 340,0.49820259,-0.00003171,-0.00015452,-0.00015785,-0.00028887,-0.0005 3675,-0.00089784,0.00084046,0.00028460,0.00045061,0.00007283,-0.000073 26,-0.00001916,-0.00002955,0.00002484,-0.00001615,0.00000108,0.0000183 6,-0.00000552,0.00000360,0.00002144,0.00001658,0.00003743,-0.00004088, 0.00001143,-0.00006857,-0.00005592,0.00000497,0.00005403,0.00004422,-0 .00001436,0.00001398,-0.00000474,-0.00001124,-0.00000539,0.00001558,0. 00000508,0.00000439,0.00002401,0.00002751,-0.00000129,-0.00001582,0.00 002160,0.00005054,0.00008545,0.00025609,-0.00003905,-0.00003029,-0.000 00983,-0.00000448,0.00000685,0.00002446,0.00002495,-0.00003295,0.00000 779,0.00000954,-0.00003028,0.00002696,0.00003791,0.00003725,0.00001366 ,-0.00009730,0.00007308,-0.00007778,0.00007185,-0.00002993,0.00000313, 0.00001027,0.00001648,-0.00001043,-0.00000770,-0.00001747,0.00001456,0 .00000360,-0.00001906,0.00003253,-0.00053912,-0.00985750,0.00604805,-0 .08311590,-0.01043588,-0.01509074,0.01056140,0.00921523,-0.00492076,0. 00060666,-0.00124400,-0.00103435,0.00123243,-0.00101770,0.00052428,-0. 00075595,0.00348790,0.00031683,-0.03963072,-0.02637864,-0.01483903,-0. 03484795,-0.00162325,-0.03740652,-0.09783045,-0.00428953,-0.04688005,0 .23279319,0.00149129,-0.00243313,-0.00239887,0.00070909,0.00086299,0.0 0034811,-0.00045794,0.00074798,0.00037293,0.00006143,-0.00012888,0.000 18980,-0.00009257,0.00019954,0.00000618,0.00003440,0.00003471,-0.00004 473,-0.00003593,0.00013177,0.00001543,0.00001960,0.00000784,-0.0000664 4,-0.00008635,0.00009903,-0.00003576,0.00003093,-0.00005094,0.00004222 ,-0.00005772,0.00000132,0.00001868,-0.00002794,0.00001701,0.00003355,- 0.00000467,0.00003438,0.00005668,0.00003706,-0.00012603,0.00001809,-0. 00006246,-0.00007350,-0.00027887,-0.00001626,0.00022784,-0.00008893,0. 00000780,-0.00006511,-0.00001782,-0.00008740,-0.00000296,-0.00001947,0 .00003880,0.00004028,0.00004494,0.00002140,0.00019216,0.00002563,-0.00 011005,0.00014039,0.00017307,0.00012072,-0.00010977,-0.00003667,0.0000 3088,-0.00001486,-0.00003136,0.00000812,-0.00003413,-0.00000003,0.0000 2783,-0.00001455,0.00000030,-0.01105533,-0.01761471,0.01091968,-0.0323 6536,-0.12087637,0.00638059,-0.01738877,-0.04524361,0.00814148,-0.0015 4161,0.00291566,0.00028044,-0.00043231,0.00156964,0.00061483,0.0052558 2,-0.00674572,-0.00168089,-0.04054465,-0.01203482,-0.01512878,0.005033 52,-0.00977096,0.00926609,0.02338609,-0.09158299,0.04718646,0.05072218 ,0.30041387,-0.00114672,-0.00031024,0.00092210,-0.00013982,0.00082660, 0.00088337,0.00039229,-0.00045577,-0.00095261,-0.00006191,0.00039303,- 0.00002101,0.00013067,-0.00022110,-0.00005779,-0.00003383,0.00005016,0 .00005426,0.00007164,-0.00016814,-0.00004016,-0.00002546,0.00001772,0. 00006505,0.00006349,-0.00016846,-0.00002769,-0.00006511,0.00006439,-0. 00002194,0.00012001,-0.00002722,-0.00000795,0.00004904,-0.00006045,-0. 00003451,-0.00001062,-0.00006974,-0.00006416,-0.00007967,0.00016175,0. 00007171,0.00011837,-0.00032945,-0.00041955,0.00023251,0.00006801,0.00 004900,-0.00005347,-0.00005411,0.00006417,-0.00000125,0.00000269,0.000 04678,0.00000624,0.00013272,-0.00010531,-0.00009367,-0.00023565,0.0000 4605,0.00014116,0.00006102,-0.00029259,-0.00016055,-0.00000594,0.00001 505,0.00007436,0.00007072,0.00003672,0.00002592,0.00007863,-0.00002877 ,-0.00001593,0.00006136,-0.00007239,0.01671431,0.03731917,-0.00963792, -0.00586730,0.02118896,-0.08293559,0.00023728,-0.00123653,0.00464698,- 0.00155416,0.00083948,0.00186758,0.00093002,-0.00069298,-0.00009844,0. 00018561,0.00006688,0.00171381,-0.00366992,-0.00837227,0.00546524,-0.0 2655602,0.00280151,-0.01616531,-0.06536624,0.02918793,-0.15112731,0.11 054532,-0.10825419,0.29239775,-0.00009295,-0.00011364,-0.00009598,0.00 007402,0.00003108,0.00006503,-0.00005947,0.00000107,-0.00000996,-0.000 00125,0.00000336,-0.00000764,0.00000495,0.00000131,0.00000301,0.000001 55,0.00000110,0.00000197,-0.00000039,0.00000685,-0.00000255,-0.0000044 0,0.00001206,-0.00000704,-0.00000174,0.00000086,-0.00001180,-0.0000020 0,-0.00000732,0.00000263,-0.00000515,-0.00000182,0.00000378,-0.0000003 3,-0.00000152,0.00000191,-0.00000090,-0.00000290,-0.00000223,0.0000017 8,-0.00000178,-0.00000192,-0.00001263,-0.00002083,-0.00001731,0.000008 70,0.00001105,0.00000136,-0.00000005,-0.00000222,0.00000019,-0.0000016 8,-0.00000268,-0.00000009,0.00000023,0.00000599,0.00000015,0.00000012, -0.00000110,0.00000158,-0.00000986,0.00001327,-0.00000308,0.00000744,- 0.00001046,-0.00000473,0.00000392,0.00000176,-0.00000112,0.00000065,0. 00000035,-0.00000026,0.00000086,0.00000154,-0.00000154,0.00033226,0.00 030324,0.00003521,-0.00588585,-0.00111629,-0.00157038,0.00049304,0.000 24768,0.00012883,0.00002627,-0.00008383,0.00000719,0.00012459,-0.00004 071,-0.00007887,-0.00004930,0.00025969,0.00009308,-0.00364495,-0.00609 655,0.00303236,0.00554483,-0.02703442,-0.00223229,-0.05103502,-0.01310 732,0.00260949,0.00193906,0.02042506,-0.00702296,0.04982992,0.00001535 ,-0.00012345,0.00016370,0.00003312,-0.00000183,-0.00017558,-0.00000910 ,0.00011366,0.00016826,0.00001145,-0.00006462,0.00002143,-0.00001403,0 .00004473,0.00000363,0.00000837,0.00000581,-0.00001175,-0.00001004,0.0 0003535,0.00000446,0.00000274,0.00000262,-0.00001741,-0.00002069,0.000 02010,-0.00000987,0.00001080,-0.00000935,0.00000566,-0.00001665,0.0000 0048,0.00000415,-0.00000833,0.00000647,0.00000875,-0.00000007,0.000009 72,0.00001463,0.00001267,-0.00003348,-0.00000184,-0.00001847,0.0000219 8,0.00002284,-0.00001233,-0.00000489,-0.00000244,0.00000719,0.00000406 ,-0.00000705,-0.00000203,0.00000439,-0.00000168,-0.00000264,-0.0000028 7,0.00000606,0.00000416,0.00001940,0.00000524,-0.00002051,0.00000958,0 .00001339,0.00002172,-0.00001015,-0.00000527,0.00000107,-0.00000457,-0 .00000607,-0.00000069,-0.00000880,0.00000135,0.00000375,-0.00000625,0. 00000621,0.00003156,-0.00022588,0.00012239,0.00266568,0.00099876,-0.00 150390,-0.00040501,-0.00072286,0.00018448,-0.00002920,0.00005830,-0.00 002361,0.00000390,0.00002908,0.00003504,0.00013964,-0.00024033,-0.0001 0259,-0.00089317,-0.00009721,0.00112021,0.00157920,-0.00716283,-0.0021 8717,-0.01144289,-0.30184318,-0.02865912,0.00065100,-0.01309310,0.0099 0662,0.00973508,0.33044651,-0.00004107,0.00027455,0.00008220,-0.000001 30,-0.00009759,-0.00009269,0.00004869,-0.00005554,0.00003205,-0.000006 67,0.00000388,-0.00001691,-0.00000021,-0.00001144,0.00000315,-0.000002 85,-0.00001253,0.00000185,0.00000129,-0.00000563,-0.00000069,0.0000048 2,-0.00000579,0.00000581,0.00000403,-0.00000508,0.00001227,0.00000260, 0.00000441,-0.00000567,-0.00000227,0.00000119,-0.00000287,-0.00000114, 0.00000399,-0.00000045,0.00000242,0.00000183,-0.00000214,-0.00000046,0 .00000690,-0.00000929,-0.00000229,0.00001643,0.00003564,-0.00000623,-0 .00002604,0.00000638,0.00000338,0.00001000,-0.00000264,0.00000748,0.00 000070,0.00000068,-0.00000620,-0.00000602,0.00000128,0.00000234,-0.000 00955,-0.00000131,-0.00000217,-0.00001161,-0.00000999,0.00000014,0.000 00708,0.00000128,-0.00000347,-0.00000160,-0.00000016,-0.00000162,-0.00 000199,0.00000120,-0.00000079,-0.00000236,0.00000408,0.00023165,0.0006 4622,0.00010967,-0.00462765,0.00143953,-0.00189277,0.00091613,0.001150 74,-0.00054644,-0.00011977,0.00008173,0.00016619,0.00002836,-0.0000945 8,0.00006040,-0.00028975,0.00044634,0.00019914,-0.00117478,0.00045821, 0.00047203,0.00253500,0.00075128,0.00028390,0.00020868,-0.03816736,-0. 05054352,0.00080169,0.03548085,-0.00628087,0.00197786,0.02325059,0.059 13798,-0.00023555,0.00005080,0.00010493,0.00002962,-0.00003050,-0.0001 7940,0.00012587,-0.00001577,0.00011599,-0.00000719,-0.00000738,-0.0000 0186,0.00000082,-0.00000265,-0.00000282,-0.00000141,0.00000266,0.00000 077,0.00000310,-0.00000119,0.00000344,0.00001121,-0.00001930,0.0000099 9,-0.00001823,-0.00002116,0.00000938,0.00001640,0.00002170,-0.00001050 ,0.00000313,-0.00000022,-0.00000686,-0.00000221,0.00000744,0.00000131, 0.00000346,0.00000606,0.00000469,0.00000176,-0.00000079,0.00000057,0.0 0000446,0.00002190,0.00001980,-0.00000096,-0.00002315,0.00000546,0.000 00463,0.00000892,-0.00000117,0.00000565,0.00000315,0.00000225,-0.00000 394,-0.00000969,0.00000009,0.00000832,-0.00000273,0.00000846,-0.000013 07,0.00000108,-0.00003722,0.00000754,0.00000775,0.00000413,-0.00000350 ,0.00000059,-0.00000250,-0.00000275,-0.00000551,0.00000394,0.00000057, -0.00000348,0.00000751,0.00034908,0.00053973,0.00009877,-0.00056426,-0 .00158863,-0.00137908,-0.00027483,-0.00005121,0.00036899,0.00009530,0. 00012187,-0.00008767,0.00004501,-0.00001657,-0.00009299,-0.00003737,-0 .00006918,0.00001860,0.00254763,-0.00053276,-0.00071083,-0.01852434,0. 01340660,0.02522956,-0.10438688,0.03247652,0.09369332,0.01089719,-0.00 264337,-0.01847453,0.00199366,-0.00078914,-0.00075735,0.11139468,-0.00 002222,-0.00016104,0.00000961,0.00002860,-0.00001478,0.00001177,-0.000 01340,0.00003026,-0.00000276,0.00000325,-0.00000089,-0.00000663,0.0000 0645,0.00000527,-0.00000359,0.00000272,0.00000947,-0.00000125,-0.00000 086,0.00000782,-0.00000105,-0.00000437,0.00000745,-0.00000772,-0.00000 367,-0.00000149,-0.00001054,0.00000002,-0.00000192,0.00000176,-0.00000 037,-0.00000200,0.00000354,-0.00000002,-0.00000309,0.00000191,-0.00000 197,-0.00000235,0.00000203,0.00000120,-0.00000576,0.00000387,-0.000009 65,-0.00000765,-0.00000059,0.00000140,0.00001265,-0.00000383,-0.000000 86,-0.00000296,0.00000139,-0.00000201,-0.00000361,-0.00000045,0.000003 84,0.00000063,0.00000111,-0.00000086,0.00000241,-0.00000269,0.00000011 ,0.00000417,0.00000531,-0.00000253,-0.00000196,-0.00000235,0.00000075, 0.00000127,0.00000108,0.00000082,0.00000220,-0.00000067,-0.00000031,0. 00000152,-0.00000259,-0.00011521,-0.00044385,0.00003107,-0.00026039,0. 00141754,0.00180812,0.00051854,0.00030747,-0.00017176,0.00024272,-0.00 038972,0.00001546,-0.00005652,-0.00000106,0.00000773,-0.00002838,0.000 18025,-0.00013745,-0.00014622,0.00135025,-0.00127105,-0.00610812,0.003 76661,0.00934219,0.03444967,-0.08056077,-0.06273101,-0.00544435,0.0068 5471,0.01682683,0.01583428,-0.00881817,-0.02584826,-0.03783009,0.07584 477,-0.00023818,0.00006166,-0.00001605,-0.00001394,0.00005192,0.000216 54,0.00007569,-0.00003891,-0.00024601,-0.00000753,0.00009252,-0.000030 25,0.00002858,-0.00004771,-0.00001400,-0.00000630,0.00001462,0.0000114 1,0.00001446,-0.00002927,-0.00001060,-0.00000951,0.00001002,0.00000767 ,0.00002153,-0.00002556,-0.00002136,-0.00001860,0.00000287,0.00000235, 0.00002197,-0.00000667,0.00000346,0.00001102,-0.00001656,-0.00000621,- 0.00000486,-0.00001824,-0.00001361,-0.00001615,0.00003007,0.00001687,0 .00001814,-0.00008109,-0.00006950,0.00003629,0.00004080,-0.00000498,-0 .00001428,-0.00001999,0.00001669,-0.00000618,-0.00000592,0.00000830,0. 00000953,0.00003020,-0.00001823,-0.00002149,-0.00003040,0.00000501,0.0 0003927,0.00001515,-0.00002862,-0.00003355,-0.00000411,-0.00000045,0.0 0001585,0.00001285,0.00000872,0.00000735,0.00001894,-0.00000778,-0.000 00345,0.00001386,-0.00001984,0.00049809,0.00147182,-0.00000590,-0.0023 7059,-0.00651201,-0.00182445,0.00059754,0.00061199,-0.00061000,-0.0002 0782,0.00020769,0.00044029,-0.00001779,-0.00011288,0.00015563,-0.00013 989,0.00034828,0.00015984,0.00069139,0.00072450,0.00121801,0.00040291, -0.00148345,0.00063701,0.09586618,-0.06142675,-0.19914486,-0.00154090, 0.00706508,-0.03750583,0.00349726,-0.00321871,-0.00128302,-0.09760961, 0.06130666,0.23570874,0.00000263,0.00039960,0.00065911,-0.00010779,-0. 00026866,-0.00043129,0.00026819,-0.00004028,0.00013597,0.00001404,-0.0 0005866,-0.00001995,-0.00001419,-0.00000457,0.00000109,-0.00000616,-0. 00000947,-0.00000239,0.00000137,0.00000110,0.00000886,0.00001280,-0.00 003132,0.00000515,-0.00000186,0.00001582,0.00004462,0.00001166,0.00000 850,-0.00000500,-0.00000336,0.00000686,-0.00000522,-0.00000142,0.00000 716,-0.00000211,0.00000258,0.00000777,0.00000278,0.00000050,0.00000439 ,-0.00000444,0.00001774,0.00010611,0.00010277,-0.00002872,-0.00007015, 0.00000959,0.00000475,0.00001795,-0.00000197,0.00001959,0.00000531,0.0 0000001,-0.00001188,-0.00002488,0.00000357,0.00000947,-0.00000987,-0.0 0000684,-0.00000391,-0.00004240,-0.00000036,-0.00000244,0.00002296,0.0 0001317,-0.00001427,-0.00000753,0.00000038,-0.00000470,-0.00000442,0.0 0000335,-0.00000336,-0.00000693,0.00001151,-0.00010611,-0.00006974,-0. 00009801,0.00075528,0.00070817,0.00151390,-0.00020351,0.00004595,-0.00 020755,0.00007303,-0.00008718,-0.00011373,-0.00011722,0.00010306,-0.00 005133,0.00002886,-0.00000337,-0.00000879,0.00108504,0.00982228,-0.001 83513,-0.13499573,0.07036944,0.08445933,-0.01793223,0.01336568,0.02259 738,0.00192628,-0.00063015,-0.00082079,0.00144180,-0.00023111,-0.00010 557,-0.00489105,-0.00175978,-0.00038844,0.14313525,0.00106048,-0.00005 632,-0.00040398,-0.00015990,0.00013479,0.00045218,-0.00035119,0.000083 97,-0.00024736,-0.00000673,0.00002155,0.00002860,-0.00001258,0.0000104 7,0.00000574,0.00000329,-0.00000924,-0.00000441,-0.00000671,-0.0000074 0,-0.00000435,-0.00001823,0.00001769,-0.00001211,0.00004570,0.00005824 ,-0.00000044,-0.00003677,-0.00004107,0.00002396,-0.00000546,0.00000391 ,0.00000719,0.00000129,-0.00000864,-0.00000294,-0.00000371,-0.00000611 ,-0.00000622,-0.00000347,-0.00000342,-0.00000391,-0.00001029,-0.000051 74,-0.00006091,0.00000408,0.00004344,-0.00001222,-0.00000558,-0.000017 48,-0.00000207,-0.00001478,0.00000291,-0.00000231,0.00000767,0.0000269 6,-0.00000478,-0.00002534,0.00001715,-0.00001072,0.00002944,0.00000840 ,0.00008374,-0.00000497,-0.00003540,-0.00001242,0.00001231,-0.00000332 ,-0.00000018,0.00000491,0.00000526,-0.00000851,0.00000249,0.00000415,- 0.00001267,0.00042348,-0.00002156,0.00031288,-0.00345322,-0.00299445,- 0.00477088,0.00128934,0.00019595,0.00112761,-0.00017399,0.00006733,0.0 0003588,0.00057644,-0.00037270,0.00003653,-0.00012783,0.00017314,-0.00 006055,0.02215654,-0.03470293,-0.00551717,0.07189965,-0.10941535,-0.08 240028,-0.00935265,0.00757214,0.01026710,0.00122520,0.00144596,-0.0003 3578,0.00077527,0.00101938,0.00038600,-0.00360518,-0.00002408,0.000157 95,-0.08354286,0.13636692,-0.00037035,-0.00011224,-0.00068710,0.000245 79,0.00000921,-0.00041633,0.00004765,0.00006135,0.00033265,0.00000154, -0.00007363,-0.00001333,-0.00001954,0.00002994,0.00000546,-0.00000075, -0.00000115,-0.00000919,-0.00000789,0.00004213,0.00000770,0.00001430,0 .00000338,-0.00002341,-0.00001553,0.00002761,-0.00000898,0.00002058,-0 .00002201,0.00000637,-0.00003263,0.00000423,0.00001016,-0.00000693,0.0 0000661,0.00000843,-0.00000186,0.00000629,0.00000786,0.00001360,-0.000 03093,-0.00001165,-0.00001595,0.00005743,0.00001609,-0.00001612,-0.000 02326,0.00000759,0.00000970,0.00001572,-0.00001318,0.00000008,0.000003 95,-0.00000479,-0.00000980,-0.00001719,0.00000822,0.00000945,0.0000063 0,0.00000229,-0.00002579,-0.00002450,0.00001065,0.00002975,0.00001148, 0.00000737,-0.00000865,-0.00001207,-0.00000319,-0.00000183,-0.00000692 ,0.00000212,0.00000020,-0.00000556,0.00000620,0.00016287,0.00021166,0. 00039693,-0.00039912,0.00101144,0.00124472,-0.00045906,0.00005263,-0.0 0039511,0.00003153,-0.00002647,-0.00005682,-0.00019358,0.00011261,-0.0 0000342,0.00002114,-0.00003283,0.00001712,-0.01005948,0.01164013,0.012 95362,0.08909468,-0.08482214,-0.15273783,0.00144425,-0.00044017,-0.002 59882,-0.00000605,-0.00083258,0.00129090,0.00022318,0.00042698,0.00040 960,0.00035957,0.00067083,0.00126252,-0.09612915,0.08563192,0.15648783 ,-0.00022676,0.00006685,0.00024826,-0.00001638,-0.00008498,-0.00012606 ,0.00015817,-0.00003832,0.00000821,0.00000564,0.00000370,-0.00002169,0 .00000438,-0.00001428,-0.00000627,-0.00000421,0.00000331,0.00000383,0. 00000523,-0.00000493,0.00000009,0.00000941,-0.00001188,0.00000462,-0.0 0000541,-0.00001353,0.00001155,0.00000673,0.00001015,-0.00000466,0.000 00455,0.00000047,-0.00000142,0.00000244,-0.00000105,-0.00000146,-0.000 00045,-0.00000178,-0.00000142,-0.00000426,0.00000980,0.00000510,0.0000 1419,0.00001937,0.00001886,-0.00000221,-0.00001284,0.00000352,-0.00000 257,0.00000185,0.00000438,0.00000557,-0.00000274,0.00000070,-0.0000026 2,-0.00000311,-0.00000101,0.00000233,-0.00000943,-0.00000004,0.0000011 7,-0.00001074,-0.00001417,-0.00000463,0.00001105,0.00000577,-0.0000013 3,0.00000005,0.00000272,0.00000038,0.00000342,-0.00000030,-0.00000234, 0.00000102,-0.00000076,-0.00055750,0.00023039,-0.00032966,-0.00141606, -0.00167268,-0.00057936,0.00002538,0.00011717,-0.00023613,-0.00004678, -0.00002382,0.00005559,-0.00003751,0.00003695,0.00005248,-0.00000802,0 .00010377,0.00002354,-0.00152093,0.00162021,-0.00384812,-0.09829728,-0 .01390482,-0.09447385,-0.00693863,-0.00123570,-0.02484955,-0.00554734, 0.00106879,-0.00263965,-0.00115539,-0.00088859,0.00026260,0.00117646,0 .00076999,0.00054771,0.00963251,0.00220881,0.01583542,0.10438173,0.000 20679,-0.00020812,-0.00032599,0.00004766,0.00014177,0.00027778,-0.0002 0214,0.00005330,-0.00004165,-0.00000927,0.00001500,0.00001663,-0.00000 044,0.00000826,-0.00000012,0.00000118,-0.00000043,-0.00000070,-0.00000 297,-0.00000313,-0.00000172,-0.00001078,0.00001050,-0.00000066,0.00000 884,0.00000794,-0.00000767,-0.00001010,-0.00000698,0.00000404,0.000003 66,-0.00000010,0.00000090,0.00000097,-0.00000353,-0.00000164,-0.000000 89,-0.00000152,-0.00000113,-0.00000080,-0.00000447,0.00000191,0.000002 76,-0.00002733,-0.00005085,0.00000745,0.00002305,-0.00000294,-0.000002 24,-0.00000674,-0.00000123,-0.00000629,0.00000054,-0.00000169,0.000003 62,0.00000459,-0.00000189,-0.00000178,0.00000634,0.00000112,0.00000641 ,0.00000841,0.00000666,0.00000076,-0.00000595,-0.00000162,0.00000041,0 .00000081,0.00000057,0.00000066,0.00000112,-0.00000051,0.00000060,0.00 000244,-0.00000353,0.00165378,0.00028143,0.00057617,-0.00403911,-0.005 46964,0.00285706,0.00056047,0.00028147,0.00050202,0.00005318,-0.000040 86,-0.00010802,0.00017292,-0.00024416,-0.00011692,-0.00002911,0.000072 28,0.00001478,0.02291100,-0.00543225,0.03373661,-0.02054258,-0.0517802 3,-0.04015837,-0.00085304,0.00116411,-0.01272754,-0.00393726,0.0004072 0,-0.00067851,-0.00007361,-0.00044591,0.00018366,0.00051789,0.00069875 ,0.00052031,-0.00772965,0.00038859,-0.01387290,0.01161602,0.05994533,0 .00020097,-0.00002093,-0.00035687,-0.00006495,0.00008592,0.00043805,-0 .00006291,-0.00003437,-0.00029856,-0.00000604,0.00011164,-0.00001171,0 .00002951,-0.00004207,-0.00000985,-0.00000170,0.00000856,0.00001016,0. 00001159,-0.00003551,-0.00001198,-0.00002173,0.00002366,0.00000945,0.0 0002540,-0.00003294,-0.00002827,-0.00002634,0.00000356,0.00000512,0.00 002952,-0.00000937,0.00000056,0.00000928,-0.00001559,-0.00000706,-0.00 000270,-0.00001520,-0.00001139,-0.00001480,0.00002822,0.00001339,0.000 00288,-0.00011312,-0.00007523,0.00003904,0.00006290,-0.00000939,-0.000 01563,-0.00002323,0.00001775,-0.00001125,-0.00001177,0.00000485,0.0000 1763,0.00003307,-0.00001137,-0.00002369,-0.00001810,-0.00000327,0.0000 3498,0.00003410,-0.00001710,-0.00003361,-0.00002051,-0.00000363,0.0000 2101,0.00001997,0.00000674,0.00000536,0.00001564,-0.00000629,-0.000000 62,0.00001204,-0.00001530,-0.00095794,-0.00015190,-0.00034338,0.004247 07,0.00104322,-0.00023962,-0.00009824,-0.00002993,-0.00018842,-0.00001 435,-0.00000175,0.00004464,-0.00009044,0.00007353,0.00003262,0.0000204 7,-0.00000254,-0.00000254,-0.01035474,0.00900219,-0.00991812,-0.097000 26,-0.03397620,-0.25189827,0.00284797,-0.00092734,0.00400427,0.0014373 5,0.00019218,0.00190574,-0.00061200,0.00031316,-0.00006800,-0.00060831 ,0.00004130,0.00115020,-0.00907659,-0.00475006,-0.01686645,0.11012638, 0.02902998,0.27293201,-0.02267042,0.00097341,-0.00741453,-0.00262428,- 0.00009700,-0.00290616,0.00277744,-0.00147426,-0.00166274,0.00004969,- 0.00022806,0.00012116,0.00001856,-0.00010676,-0.00005743,-0.00000850,0 .00005524,0.00003605,0.00005407,0.00005132,0.00004212,0.00010148,-0.00 009775,-0.00000653,-0.00021953,-0.00000014,-0.00001332,0.00012522,0.00 005804,0.00002411,0.00000294,-0.00000616,-0.00000451,0.00001188,0.0000 1428,0.00000401,-0.00000198,0.00000674,0.00001058,-0.00000539,0.000089 32,0.00004948,-0.00008077,0.00008043,0.00031818,-0.00003671,0.00002339 ,-0.00005391,-0.00001117,-0.00002918,0.00007210,-0.00003212,-0.0001297 9,0.00002881,0.00006234,-0.00003103,0.00011299,0.00011040,0.00016288,- 0.00002856,-0.00023336,-0.00003287,-0.00008909,0.00016942,0.00003634,0 .00002209,0.00000010,0.00000963,-0.00000504,0.00000504,-0.00000823,0.0 0001693,0.00000019,-0.00001063,0.00001353,-0.23365968,-0.02313869,-0.1 1211470,0.00448126,0.00113754,0.00172812,-0.00050223,0.00028654,-0.000 06643,0.00029459,-0.00001822,-0.00000712,0.00050365,0.00014329,0.00078 032,0.00006949,0.00013771,0.00013402,0.00183253,-0.00076070,0.00312127 ,0.00010731,0.00049441,0.00040347,-0.00004093,0.00026383,-0.00041462,0 .00059502,-0.00004559,0.00021398,0.00000128,-0.00004680,0.00002240,0.0 0001942,0.00000621,0.00002524,0.00006854,-0.00018848,-0.00000906,0.000 18720,-0.00017724,0.00005339,0.25895421,0.02219907,0.00148883,0.011129 53,0.00096334,0.00102762,0.00076081,-0.00161985,-0.00084595,0.00084101 ,-0.00020282,-0.00010126,0.00009327,0.00000669,0.00008614,0.00006730,0 .00002811,-0.00005430,-0.00004828,-0.00005732,-0.00001443,-0.00001690, -0.00009476,0.00008522,-0.00004219,0.00012328,0.00011340,0.00001535,-0 .00012617,-0.00006029,0.00000442,-0.00001815,0.00001540,-0.00000042,-0 .00001572,-0.00000429,0.00000074,0.00000201,0.00000637,0.00000477,0.00 003404,-0.00010695,-0.00004667,-0.00033619,-0.00008172,-0.00003221,0.0 0002017,-0.00005441,-0.00002061,0.00002612,0.00014433,-0.00003341,-0.0 0006435,-0.00007944,-0.00002133,0.00003668,-0.00001865,0.00006812,-0.0 0003728,0.00012774,-0.00013765,-0.00002650,-0.00010798,0.00025087,-0.0 0001593,-0.00007048,-0.00006994,-0.00000466,-0.00001682,-0.00000477,-0 .00000619,-0.00000993,-0.00000320,-0.00000170,-0.00000793,0.00002137,- 0.02326954,-0.04864930,-0.01118347,0.00255200,-0.00215539,0.00183146,- 0.00000597,-0.00043137,-0.00018874,0.00008964,-0.00002277,0.00020975,0 .00036278,0.00004708,-0.00052007,-0.00001903,0.00009927,-0.00020697,0. 00038288,0.00121953,0.00185047,0.00018985,0.00006778,-0.00036396,0.000 12502,0.00009807,-0.00010099,-0.00014112,0.00016520,-0.00020967,-0.000 00315,-0.00000281,0.00000236,-0.00003063,0.00001077,-0.00006999,-0.000 06859,0.00000675,-0.00002667,0.00004637,-0.00002423,0.00005133,0.02051 689,0.05287265,0.00817636,0.00177583,0.00645613,0.00285850,0.00001339, 0.00055941,-0.00167435,0.00043880,-0.00068723,-0.00098502,-0.00006597, 0.00007811,-0.00002862,0.00011020,0.00000653,-0.00000144,-0.00007912,- 0.00005406,-0.00006108,0.00002122,-0.00001051,-0.00014790,0.00009664,- 0.00007498,-0.00000726,0.00032087,0.00005504,-0.00011086,-0.00003185,0 .00004576,-0.00004820,0.00003805,-0.00000456,-0.00002406,0.00001168,-0 .00000005,0.00000090,0.00001982,0.00003737,0.00010093,-0.00024872,-0.0 0007640,-0.00026477,0.00014717,-0.00028545,0.00012777,-0.00009478,0.00 010618,0.00009081,0.00014043,-0.00017775,0.00000217,0.00013048,-0.0000 6102,-0.00009111,-0.00004391,-0.00006448,-0.00008829,-0.00022645,-0.00 003962,0.00016563,-0.00006763,0.00006334,-0.00016557,0.00000790,0.0000 0401,-0.00004203,-0.00003231,-0.00000120,-0.00002393,-0.00001590,-0.00 000685,0.00000095,-0.00000445,0.00002287,-0.11123907,-0.01031373,-0.11 184821,-0.02774904,-0.00322339,-0.01712457,-0.00022259,0.00043022,0.00 082819,0.00023601,0.00027358,0.00046770,0.00088030,-0.00058695,-0.0001 3693,0.00007242,0.00011715,0.00001637,-0.00038878,0.00115737,-0.006058 04,0.00006848,-0.00146576,-0.00041627,-0.00069309,0.00035519,-0.000137 08,0.00115923,-0.00131557,0.00239547,0.00010106,-0.00004106,0.00005536 ,0.00009136,-0.00005744,0.00024157,0.00002237,0.00013808,0.00003379,-0 .00005917,0.00043933,-0.00023645,0.12155857,0.01314488,0.12243061,0.00 839191,0.02072326,-0.00480268,0.00087098,-0.00047881,-0.00002958,0.000 04399,0.00021084,-0.00046478,-0.00009533,-0.00019067,-0.00025261,0.000 04950,-0.00006972,0.00000593,-0.00000176,-0.00004274,-0.00001842,-0.00 001527,-0.00000353,-0.00001616,0.00000942,0.00000457,0.00000003,0.0000 0856,-0.00005176,0.00004597,-0.00002329,0.00001547,0.00000752,0.000005 51,0.00000095,-0.00000404,0.00000091,-0.00000269,-0.00000244,0.0000014 7,-0.00001431,-0.00000052,-0.00001269,0.00002588,-0.00001535,-0.000137 81,0.00010985,0.00060118,-0.00007713,-0.00008608,0.00006480,0.00000396 ,-0.00004267,-0.00005605,0.00005718,0.00019785,-0.00003145,-0.00008247 ,0.00001161,-0.00012953,-0.00009173,-0.00023959,0.00008837,-0.00019032 ,0.00002558,0.00023544,-0.00023449,0.00014108,0.00001533,0.00002127,-0 .00000875,-0.00000015,0.00000305,0.00002008,-0.00002358,-0.00001459,0. 00001510,-0.00001415,-0.08101686,-0.08395581,0.01916164,-0.00460315,-0 .00576346,-0.00183813,0.00001897,-0.00002787,0.00000954,0.00009100,0.0 0021317,-0.00028340,-0.00012822,-0.00013654,0.00009497,0.00008862,0.00 046149,0.00059533,0.00030209,0.00029312,0.00028274,0.00002911,0.000067 93,0.00012336,-0.00060177,0.00010868,-0.00002591,0.00126695,-0.0008123 5,0.00207716,0.00002388,-0.00003449,0.00008551,0.00009485,-0.00008620, 0.00022827,0.00004733,0.00002166,0.00001233,0.00006663,-0.00001770,-0. 00000815,-0.00962377,-0.02441675,0.00721253,0.08686479,-0.00751301,-0. 02343593,0.00289924,-0.00023025,-0.00012749,0.00172945,-0.00007312,0.0 0038818,-0.00095782,0.00015836,0.00028330,-0.00009824,0.00000626,0.000 02544,-0.00000213,-0.00001770,0.00004281,0.00003862,0.00003425,-0.0000 3080,-0.00000173,-0.00001776,0.00001721,0.00000339,-0.00003134,0.00002 120,-0.00012054,-0.00000482,-0.00002955,0.00002803,0.00001756,-0.00001 074,0.00000663,0.00000783,-0.00001201,-0.00000127,-0.00000703,-0.00001 159,-0.00000556,-0.00001091,0.00000651,0.00002151,-0.00017607,0.000048 01,-0.00003591,-0.00008263,0.00057591,-0.00033776,-0.00002409,-0.00013 455,0.00003774,-0.00015589,-0.00017168,-0.00002582,0.00018022,-0.00004 739,0.00017354,0.00006688,0.00044559,-0.00011683,-0.00029932,0.0002344 6,0.00047006,0.00017479,-0.00014123,-0.00005424,0.00002557,0.00000004, -0.00002437,0.00000499,-0.00001372,0.00001509,0.00000929,0.00000431,-0 .00000445,-0.08507518,-0.25282820,0.04432972,-0.00168519,-0.00515323,- 0.00022477,0.00020534,-0.00042297,-0.00079002,0.00021672,0.00040643,0. 00003658,0.00010658,0.00002544,0.00014869,0.00046410,0.00085679,-0.000 49520,0.00044291,0.00103831,0.00004759,0.00024167,-0.00039273,-0.00004 420,-0.00038462,0.00051881,-0.00031604,0.00017862,0.00101603,0.0005442 0,0.00001691,0.00005652,-0.00004948,0.00008618,-0.00008984,0.00017995, -0.00011371,0.00008333,-0.00005114,-0.00000388,0.00005965,0.00003925,- 0.00146939,-0.00268140,0.00038651,0.09093966,0.28088395,-0.00445123,-0 .00985769,0.00178248,-0.00059284,-0.00079014,0.00111752,0.00020802,0.0 0059672,-0.00067320,0.00013855,0.00008686,0.00001320,-0.00001587,0.000 05426,0.00001282,-0.00001610,0.00002570,0.00000603,0.00001222,-0.00000 073,0.00001178,-0.00000523,-0.00001201,-0.00000442,-0.00001186,0.00006 050,-0.00003547,-0.00001213,-0.00000848,0.00002244,0.00000220,0.000000 77,-0.00000106,0.00000098,-0.00000220,-0.00000048,-0.00000370,-0.00000 085,0.00000289,-0.00001189,-0.00000268,0.00000495,0.00045638,0.0000991 6,-0.00050612,0.00001311,0.00010759,-0.00008647,-0.00002689,-0.0000787 4,0.00000935,0.00000506,0.00003389,-0.00004167,0.00000399,-0.00002732, 0.00002511,0.00002209,0.00004762,-0.00004093,0.00047148,0.00002648,-0. 00014184,-0.00008471,0.00000339,-0.00001496,-0.00004020,-0.00000943,0. 00000068,-0.00001030,-0.00001268,0.00000589,0.00000752,-0.00000833,0.0 0000676,0.01629810,0.04085960,-0.05722092,0.01285885,0.02992944,-0.006 10845,-0.00022277,0.00020072,0.00061866,-0.00040925,-0.00005153,0.0003 4142,0.00000881,-0.00010240,0.00000538,0.00039788,-0.00068361,-0.00050 401,0.00015328,-0.00156465,0.00175161,0.00006800,0.00048046,0.00028888 ,0.00173913,0.00022297,0.00025989,0.00083743,0.00320905,-0.00743930,-0 .00013774,0.00012092,-0.00029322,-0.00015741,0.00014275,-0.00052368,-0 .00001651,-0.00009173,-0.00004233,-0.00003509,-0.00012714,0.00004114,- 0.00528990,-0.01564001,0.00439615,-0.02415732,-0.04623154,0.06298388,- 0.24494336,-0.02348998,-0.09158026,-0.00075746,0.00019159,0.00158213,0 .00177250,0.00015211,-0.00180525,0.00043332,0.00011960,-0.00037312,-0. 00002668,-0.00021260,-0.00004003,0.00000702,0.00010335,0.00011368,0.00 010163,-0.00000445,-0.00005086,0.00023055,-0.00004197,0.00020190,-0.00 110695,0.00000453,0.00053645,-0.00002346,0.00072287,0.00083345,0.00005 614,-0.00002380,-0.00001726,0.00003078,0.00001149,0.00001550,-0.000000 64,-0.00002925,0.00000304,-0.00006415,0.00021767,0.00008796,0.00028193 ,-0.00015523,-0.00072503,0.00023908,0.00030844,0.00000605,-0.00010366, -0.00024995,0.00016478,-0.00003989,-0.00009790,0.00012218,0.00006533,- 0.00009329,-0.00000063,0.00038963,-0.00007373,0.00048121,-0.00173982,- 0.00088861,0.00011259,0.00007994,-0.00110371,0.00148089,0.00002038,0.0 0006421,-0.00000079,0.00002468,0.00000548,0.00006728,0.00000231,0.0000 3144,-0.00000709,-0.01935739,-0.00206088,-0.00815895,-0.00190826,0.000 39440,-0.00309182,0.00001174,-0.00003154,0.00032213,-0.00003966,0.0000 9796,0.00021438,0.00023721,-0.00010493,0.00002499,-0.00001707,0.000003 99,-0.00002273,0.00209745,-0.00045566,0.00015958,-0.00044121,0.0004710 3,0.00040796,-0.00049104,-0.00001070,-0.00058221,0.00040729,-0.0002263 8,0.00103360,0.00003560,-0.00001482,0.00004638,0.00021236,0.00001117,0 .00012076,0.00028047,-0.00071088,0.00024519,0.00022897,-0.00021922,-0. 00018838,-0.00177045,0.00321879,0.00170291,0.00084415,0.00022302,0.000 15446,0.27528100,-0.02453917,-0.05163288,-0.01085073,0.00124169,-0.001 49450,0.00073305,0.00033653,0.00169907,-0.00035012,-0.00025535,-0.0000 4093,0.00004272,0.00012331,-0.00016957,-0.00015768,-0.00017279,0.00021 381,0.00002940,0.00016669,0.00005516,0.00009389,0.00010711,-0.00028036 ,0.00001305,-0.00002146,-0.00032529,-0.00019490,0.00039031,0.00020452, -0.00027964,0.00001721,-0.00000895,-0.00001291,0.00001527,0.00001900,0 .00000263,0.00000169,-0.00000287,0.00000333,-0.00002967,0.00006546,0.0 0006579,0.00003030,0.00022622,-0.00032839,0.00001012,0.00001369,0.0000 0723,-0.00001127,-0.00002009,0.00002327,0.00009521,0.00011923,-0.00003 111,-0.00005546,0.00004247,-0.00010200,-0.00003683,-0.00019752,-0.0000 3053,-0.00027298,-0.00077801,0.00084124,-0.00108550,-0.00072333,0.0009 0851,0.00001606,0.00000823,0.00001786,-0.00000281,0.00004144,-0.000014 99,-0.00000946,0.00002630,-0.00001959,0.02194033,0.00187803,0.01040750 ,-0.00000711,0.00040144,0.00079045,-0.00000080,-0.00002249,0.00007425, -0.00007805,-0.00001164,-0.00009141,-0.00013334,0.00004926,-0.00000289 ,0.00000482,-0.00004119,-0.00000260,-0.00037254,-0.00013816,-0.0001866 1,-0.00044377,0.00056759,-0.00000450,-0.00011549,-0.00002365,-0.000145 91,-0.00003958,0.00011784,0.00024154,-0.00002970,0.00001448,-0.0000133 6,0.00006952,0.00002053,0.00001418,0.00015098,-0.00018913,0.00023712,0 .00008704,-0.00007176,-0.00011658,0.00361165,-0.00266584,-0.00181873,- 0.00060006,0.00099011,0.00063766,0.02510965,0.05387005,-0.09318844,-0. 00973470,-0.08919868,-0.02759164,-0.00438710,-0.00344744,-0.00300882,0 .00064244,-0.01068369,0.00033203,0.00102857,0.00099928,-0.00008876,-0. 00064926,-0.00024839,-0.00025464,0.00044434,0.00014769,0.00032638,0.00 017862,0.00021941,0.00045461,-0.00046305,0.00017959,-0.00049990,-0.000 59761,-0.00025166,0.00103729,0.00009027,-0.00028176,0.00001859,-0.0000 5808,0.00000910,0.00005047,0.00005352,0.00001629,0.00000693,0.00003469 ,-0.00004173,-0.00015380,0.00040701,0.00011700,0.00036003,-0.00076957, 0.00099750,-0.00010128,0.00051793,-0.00031327,-0.00019622,-0.00037941, 0.00030553,-0.00010826,-0.00043738,0.00016897,0.00020990,-0.00001757,0 .00029723,0.00029448,0.00046573,0.00034363,-0.00037474,0.00029400,-0.0 0064874,0.00134853,0.00082404,0.00001863,0.00000097,0.00004353,-0.0000 0444,0.00004571,-0.00003524,0.00006337,0.00002411,-0.00004884,-0.00002 898,0.01197682,0.00082387,0.00444436,0.00045813,0.00048218,0.00084561, -0.00012049,-0.00009107,0.00008746,-0.00006284,0.00001964,-0.00003589, -0.00007023,0.00004521,-0.00002019,0.00001137,-0.00001212,-0.00000183, -0.00020759,0.00019867,-0.00043210,0.00031615,-0.00004691,-0.00095666, 0.00007733,0.00002243,0.00006459,-0.00001324,0.00002903,-0.00023035,-0 .00000172,-0.00001510,-0.00000281,-0.00002482,-0.00000636,0.00000398,0 .00004600,0.00009710,-0.00031639,0.00003397,-0.00003637,-0.00003778,0. 00112745,-0.00205936,-0.00130465,-0.00073857,0.00019277,0.00023979,0.1 0125961,0.01274625,0.09611715,-0.08113745,-0.08455904,0.01871391,-0.00 192448,-0.00272304,0.00096387,0.00039829,0.00087398,-0.00074411,0.0000 0943,-0.00049041,0.00046516,0.00005607,0.00026920,0.00008879,0.0000698 1,-0.00000987,0.00003232,-0.00008513,-0.00003643,-0.00003129,0.0000186 9,0.00033300,0.00003278,-0.00035665,-0.00011812,-0.00039389,0.00011280 ,-0.00009626,0.00014952,-0.00000576,-0.00001351,0.00001665,0.00000124, -0.00000329,0.00001397,-0.00000474,-0.00000302,0.00000103,0.00004283,- 0.00005904,-0.00002331,-0.00006526,-0.00039570,0.00091169,-0.00024012, -0.00006247,-0.00011135,0.00006499,0.00000426,0.00005229,0.00002154,-0 .00008854,0.00011646,0.00003264,-0.00012491,0.00013081,0.00014465,0.00 019629,0.00015513,-0.00017124,-0.00012874,0.00009279,0.00052162,0.0001 8837,-0.00000216,-0.00005256,-0.00001402,-0.00000596,0.00001892,-0.000 05124,0.00002664,0.00000431,-0.00005589,0.00003395,0.00740968,0.020709 51,-0.00489605,0.00103475,-0.00018944,-0.00000750,-0.00002493,-0.00007 441,-0.00019360,-0.00003496,-0.00011298,0.00004801,-0.00000098,0.00003 650,-0.00001521,0.00001493,-0.00013102,-0.00006992,0.00003309,0.000234 19,-0.00023973,0.00047434,-0.00054112,0.00005780,0.00020639,-0.0002441 2,0.00010642,-0.00062054,0.00019433,0.00049662,0.00007290,-0.00002764, -0.00003986,-0.00008464,0.00001662,-0.00010595,-0.00038980,0.00007277, -0.00003370,-0.00012048,0.00008921,0.00013555,0.00091800,-0.00034136,- 0.00051301,-0.00225542,0.00356821,0.00185140,-0.01054031,-0.02521232,0 .00698915,0.08643354,-0.08284498,-0.25772829,0.05099791,-0.00246929,-0 .00329239,0.00019076,0.00143095,0.00146608,-0.00058816,0.00093775,0.00 055745,-0.00086325,-0.00008692,0.00051727,0.00001986,0.00003661,-0.000 01107,0.00010086,-0.00000611,0.00003505,0.00001449,-0.00008251,-0.0000 6488,0.00010076,-0.00020795,0.00029980,-0.00026524,0.00006126,0.000029 19,-0.00000065,-0.00001522,-0.00000109,0.00001291,0.00000560,0.0000141 0,-0.00001422,-0.00000988,0.00002391,0.00001384,0.00002233,-0.00003028 ,0.00001148,0.00009041,0.00083989,0.00051092,-0.00024855,0.00002986,-0 .00014421,0.00004707,-0.00001567,0.00005089,0.00005099,-0.00001798,0.0 0002439,0.00000464,-0.00002791,0.00007518,0.00003863,0.00012480,-0.000 03286,0.00014814,0.00011289,-0.00002239,0.00009453,-0.00004539,-0.0000 2985,-0.00001719,-0.00002415,-0.00000910,-0.00000065,-0.00002423,0.000 00792,0.00000599,-0.00004153,0.00002074,-0.00688420,-0.02348516,0.0038 0228,-0.00090206,-0.00218201,0.00214979,0.00000935,0.00004229,-0.00020 614,0.00013122,0.00000515,-0.00017674,-0.00006653,-0.00000322,0.000026 19,0.00003016,0.00023528,0.00003413,-0.00011231,0.00074867,-0.00080969 ,0.00048981,-0.00089023,-0.00002026,0.00006807,0.00034665,-0.00081518, -0.00068162,0.00237278,0.00097426,0.00006299,0.00000116,-0.00018269,-0 .00005009,0.00000022,0.00014430,-0.00035381,0.00020194,0.00015339,-0.0 0009742,0.00019446,0.00012362,-0.00006214,0.00058582,0.00001890,0.0034 7470,-0.00229331,-0.00164263,-0.00116331,-0.00180576,0.00016328,0.0891 2155,0.28319984,0.01744413,0.05203125,-0.05329272,0.01377500,0.0279127 9,-0.01327573,0.00093172,-0.00245408,0.00367700,-0.00034038,0.00138380 ,0.00065590,-0.00009787,-0.00014710,0.00010041,0.00013810,-0.00021666, -0.00013268,-0.00016211,0.00009724,-0.00005196,0.00007003,0.00013377,- 0.00003124,0.00009893,-0.00017247,0.00008444,-0.00007125,-0.00001654,0 .00000575,-0.00003662,-0.00000369,-0.00000125,-0.00002525,0.00001099,0 .00001283,0.00001853,0.00001945,0.00001126,0.00000801,-0.00001610,-0.0 0009437,-0.00081826,-0.00131884,-0.00577902,0.00086733,0.00144787,-0.0 0011735,0.00013573,0.00003063,-0.00021275,-0.00048929,0.00022715,-0.00 012168,0.00009435,0.00007309,-0.00013046,0.00002507,-0.00005655,0.0002 1486,-0.00058657,0.00009290,-0.00019315,0.00021354,-0.00008247,0.00022 675,0.00004480,0.00004106,0.00000022,0.00002740,0.00000205,-0.00000138 ,0.00004038,0.00015780,-0.00010258,-0.00359538,-0.01112050,0.00173810, -0.00085279,-0.00082513,0.00057272,0.00004816,0.00013724,0.00014403,0. 00002561,0.00006478,-0.00004121,-0.00002641,-0.00000434,0.00000463,-0. 00003017,0.00011125,0.00003700,0.00013605,0.00022275,-0.00042257,-0.00 004980,-0.00034270,-0.00020465,0.00003620,0.00005306,-0.00046127,0.000 36466,0.00011958,-0.00037038,0.00003608,0.00006006,-0.00002669,-0.0000 1792,0.00003374,0.00013043,-0.00030978,-0.00005352,-0.00032787,-0.0000 2548,0.00010177,0.00005958,0.00010326,0.00069967,0.00050636,0.00196500 ,-0.00133948,-0.00027016,-0.00485662,-0.01317576,0.00280124,-0.0242560 9,-0.05391981,0.06467960\\0.00000419,-0.00000161,0.00001628,-0.0000124 2,0.00000945,-0.00001441,0.00001097,-0.00000013,0.00000447,0.00001303, -0.00000828,0.00000349,0.00000259,-0.00000651,-0.00000097,-0.00000484, 0.00000603,0.00000259,0.00000367,0.00000400,0.00000384,-0.00000242,-0. 00000525,-0.00000303,-0.00000786,0.00000211,-0.00000111,0.00000036,0.0 0000022,-0.00000071,0.00000089,0.00000047,-0.00000004,0.00000024,-0.00 000090,0.00000086,0.00000026,-0.00000163,0.00000071,-0.00000042,-0.000 00020,-0.00000043,-0.00000731,-0.00000454,-0.00000437,0.00000026,-0.00 000384,0.00000670,0.00000066,0.00000043,-0.00000367,0.00000857,0.00000 202,0.00000103,-0.00000903,-0.00000032,-0.00000978,-0.00000603,-0.0000 1204,0.00000747,0.00000742,0.00001427,-0.00000243,-0.00000024,-0.00000 068,-0.00000056,0.00000079,0.00000052,-0.00000189,0.00000062,-0.000000 39,-0.00000003,-0.00000371,-0.00000003,0.00000013,-0.00000263,0.000000 69,0.00000253,0.00000572,0.00000318,0.00000067,-0.00000160,0.,-0.00000 136,0.00000026,0.00000057,0.00000027,-0.00000037,0.00000015,-0.0000005 7,-0.00000011,0.00000108,-0.00000024,-0.00000343,0.00000650,-0.0000038 0,0.00000014,-0.00000805,0.00000481,0.00000408,0.00000089,-0.00000101, -0.00000215,-0.00000241,0.00000118,-0.00000017,0.00000035,0.00000084,0 .00000026,0.00000196,0.00000084,-0.00000015,0.00000142,-0.00000107,0.0 0000092,0.00000217,-0.00000081,-0.00000017,-0.00000066,-0.00000138,0.0 0000050,0.00000022,0.00000040,-0.00000141,-0.00000112,-0.00000442,0.00 000008,-0.00000010,-0.00000103\\\@ The archive entry for this job was punched. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 17 hours 19 minutes 38.6 seconds. Elapsed time: 0 days 1 hours 5 minutes 15.7 seconds. File lengths (MBytes): RWF= 1814 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 11:39:30 2026.