Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632540/Gau-22538.inp" -scrdir="/scratch/webmo-13362/632540/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22539. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Con nectivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- C17H18O2 S,S-acetal of hydrobenzoin C2 (PCM=chloroform) ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 O 2 B14 1 A13 3 D12 0 C 15 B15 2 A14 1 D13 0 O 1 B16 2 A15 3 D14 0 C 16 B17 17 A16 1 D15 0 H 18 B18 16 A17 17 D16 0 H 18 B19 16 A18 17 D17 0 H 18 B20 16 A19 17 D18 0 C 16 B21 17 A20 1 D19 0 H 22 B22 16 A21 17 D20 0 H 22 B23 16 A22 17 D21 0 H 22 B24 16 A23 17 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 26 A34 31 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.55341 B2 1.50891 B3 1.40043 B4 1.39478 B5 1.3967 B6 1.39573 B7 1.39559 B8 1.08728 B9 1.08682 B10 1.08682 B11 1.08701 B12 1.08513 B13 1.10152 B14 1.42491 B15 1.43374 B16 1.42491 B17 1.52655 B18 1.09445 B19 1.09404 B20 1.09468 B21 1.52655 B22 1.09468 B23 1.09445 B24 1.09404 B25 1.50891 B26 1.40005 B27 1.39559 B28 1.39573 B29 1.3967 B30 1.39478 B31 1.08513 B32 1.08701 B33 1.08682 B34 1.08682 B35 1.08728 B36 1.10152 A1 115.41393 A2 121.06374 A3 120.37919 A4 120.26976 A5 119.64481 A6 120.07509 A7 119.86061 A8 120.1749 A9 120.18225 A10 119.69649 A11 119.10057 A12 108.22064 A13 101.66404 A14 108.59202 A15 101.66404 A16 108.1567 A17 110.33441 A18 110.03254 A19 110.27323 A20 110.4884 A21 110.27323 A22 110.33441 A23 110.03254 A24 115.41393 A25 119.83722 A26 120.56676 A27 120.07509 A28 119.64481 A29 120.26976 A30 120.50618 A31 120.0332 A32 120.17147 A33 119.74811 A34 119.57262 A35 108.22064 D1 -83.41083 D2 177.57416 D3 -0.24246 D4 0.32897 D5 0.02725 D6 179.55643 D7 179.52519 D8 179.89018 D9 179.48928 D10 178.44417 D11 123.41793 D12 -120.28952 D13 -29.598 D14 156.02483 D15 131.0792 D16 179.06815 D17 -60.95214 D18 58.83066 D19 -104.7568 D20 174.85374 D21 -64.90878 D22 55.07093 D23 -83.68565 D24 94.34497 D25 -177.24424 D26 -0.47374 D27 0.02725 D28 0.32897 D29 -178.86616 D30 -179.40187 D31 -179.534 D32 -179.97383 D33 -179.47357 D34 39.73227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 estimate D2E/DX2 ! ! R2 R(1,17) 1.4249 estimate D2E/DX2 ! ! R3 R(1,26) 1.5089 estimate D2E/DX2 ! ! R4 R(1,37) 1.1015 estimate D2E/DX2 ! ! R5 R(2,3) 1.5089 estimate D2E/DX2 ! ! R6 R(2,14) 1.1015 estimate D2E/DX2 ! ! R7 R(2,15) 1.4249 estimate D2E/DX2 ! ! R8 R(3,4) 1.4004 estimate D2E/DX2 ! ! R9 R(3,8) 1.4001 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,13) 1.0851 estimate D2E/DX2 ! ! R12 R(5,6) 1.3967 estimate D2E/DX2 ! ! R13 R(5,12) 1.087 estimate D2E/DX2 ! ! R14 R(6,7) 1.3957 estimate D2E/DX2 ! ! R15 R(6,11) 1.0868 estimate D2E/DX2 ! ! R16 R(7,8) 1.3956 estimate D2E/DX2 ! ! R17 R(7,10) 1.0868 estimate D2E/DX2 ! ! R18 R(8,9) 1.0873 estimate D2E/DX2 ! ! R19 R(15,16) 1.4337 estimate D2E/DX2 ! ! R20 R(16,17) 1.4337 estimate D2E/DX2 ! ! R21 R(16,18) 1.5265 estimate D2E/DX2 ! ! R22 R(16,22) 1.5265 estimate D2E/DX2 ! ! R23 R(18,19) 1.0945 estimate D2E/DX2 ! ! R24 R(18,20) 1.094 estimate D2E/DX2 ! ! R25 R(18,21) 1.0947 estimate D2E/DX2 ! ! R26 R(22,23) 1.0947 estimate D2E/DX2 ! ! R27 R(22,24) 1.0945 estimate D2E/DX2 ! ! R28 R(22,25) 1.094 estimate D2E/DX2 ! ! R29 R(26,27) 1.4001 estimate D2E/DX2 ! ! R30 R(26,31) 1.4004 estimate D2E/DX2 ! ! R31 R(27,28) 1.3956 estimate D2E/DX2 ! ! R32 R(27,36) 1.0873 estimate D2E/DX2 ! ! R33 R(28,29) 1.3957 estimate D2E/DX2 ! ! R34 R(28,35) 1.0868 estimate D2E/DX2 ! ! R35 R(29,30) 1.3967 estimate D2E/DX2 ! ! R36 R(29,34) 1.0868 estimate D2E/DX2 ! ! R37 R(30,31) 1.3948 estimate D2E/DX2 ! ! R38 R(30,33) 1.087 estimate D2E/DX2 ! ! R39 R(31,32) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,17) 101.664 estimate D2E/DX2 ! ! A2 A(2,1,26) 115.4139 estimate D2E/DX2 ! ! A3 A(2,1,37) 108.2206 estimate D2E/DX2 ! ! A4 A(17,1,26) 111.0628 estimate D2E/DX2 ! ! A5 A(17,1,37) 110.4165 estimate D2E/DX2 ! ! A6 A(26,1,37) 109.7744 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.4139 estimate D2E/DX2 ! ! A8 A(1,2,14) 108.2206 estimate D2E/DX2 ! ! A9 A(1,2,15) 101.664 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.7744 estimate D2E/DX2 ! ! A11 A(3,2,15) 111.0628 estimate D2E/DX2 ! ! A12 A(14,2,15) 110.4165 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.0637 estimate D2E/DX2 ! ! A14 A(2,3,8) 119.8372 estimate D2E/DX2 ! ! A15 A(4,3,8) 119.0617 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.3792 estimate D2E/DX2 ! ! A17 A(3,4,13) 119.1006 estimate D2E/DX2 ! ! A18 A(5,4,13) 120.5062 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.2698 estimate D2E/DX2 ! ! A20 A(4,5,12) 119.6965 estimate D2E/DX2 ! ! A21 A(6,5,12) 120.0332 estimate D2E/DX2 ! ! A22 A(5,6,7) 119.6448 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.1823 estimate D2E/DX2 ! ! A24 A(7,6,11) 120.1715 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0751 estimate D2E/DX2 ! ! A26 A(6,7,10) 120.1749 estimate D2E/DX2 ! ! A27 A(8,7,10) 119.7481 estimate D2E/DX2 ! ! A28 A(3,8,7) 120.5668 estimate D2E/DX2 ! ! A29 A(3,8,9) 119.5726 estimate D2E/DX2 ! ! A30 A(7,8,9) 119.8606 estimate D2E/DX2 ! ! A31 A(2,15,16) 108.592 estimate D2E/DX2 ! ! A32 A(15,16,17) 106.3465 estimate D2E/DX2 ! ! A33 A(15,16,18) 110.4884 estimate D2E/DX2 ! ! A34 A(15,16,22) 108.1567 estimate D2E/DX2 ! ! A35 A(17,16,18) 108.1567 estimate D2E/DX2 ! ! A36 A(17,16,22) 110.4884 estimate D2E/DX2 ! ! A37 A(18,16,22) 113.0028 estimate D2E/DX2 ! ! A38 A(1,17,16) 108.592 estimate D2E/DX2 ! ! A39 A(16,18,19) 110.3344 estimate D2E/DX2 ! ! A40 A(16,18,20) 110.0325 estimate D2E/DX2 ! ! A41 A(16,18,21) 110.2732 estimate D2E/DX2 ! ! A42 A(19,18,20) 108.7335 estimate D2E/DX2 ! ! A43 A(19,18,21) 108.8167 estimate D2E/DX2 ! ! A44 A(20,18,21) 108.606 estimate D2E/DX2 ! ! A45 A(16,22,23) 110.2732 estimate D2E/DX2 ! ! A46 A(16,22,24) 110.3344 estimate D2E/DX2 ! ! A47 A(16,22,25) 110.0325 estimate D2E/DX2 ! ! A48 A(23,22,24) 108.8167 estimate D2E/DX2 ! ! A49 A(23,22,25) 108.606 estimate D2E/DX2 ! ! A50 A(24,22,25) 108.7335 estimate D2E/DX2 ! ! A51 A(1,26,27) 119.8372 estimate D2E/DX2 ! ! A52 A(1,26,31) 121.0637 estimate D2E/DX2 ! ! A53 A(27,26,31) 119.0617 estimate D2E/DX2 ! ! A54 A(26,27,28) 120.5668 estimate D2E/DX2 ! ! A55 A(26,27,36) 119.5726 estimate D2E/DX2 ! ! A56 A(28,27,36) 119.8606 estimate D2E/DX2 ! ! A57 A(27,28,29) 120.0751 estimate D2E/DX2 ! ! A58 A(27,28,35) 119.7481 estimate D2E/DX2 ! ! A59 A(29,28,35) 120.1749 estimate D2E/DX2 ! ! A60 A(28,29,30) 119.6448 estimate D2E/DX2 ! ! A61 A(28,29,34) 120.1715 estimate D2E/DX2 ! ! A62 A(30,29,34) 120.1823 estimate D2E/DX2 ! ! A63 A(29,30,31) 120.2698 estimate D2E/DX2 ! ! A64 A(29,30,33) 120.0332 estimate D2E/DX2 ! ! A65 A(31,30,33) 119.6965 estimate D2E/DX2 ! ! A66 A(26,31,30) 120.3792 estimate D2E/DX2 ! ! A67 A(26,31,32) 119.1006 estimate D2E/DX2 ! ! A68 A(30,31,32) 120.5062 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 156.0248 estimate D2E/DX2 ! ! D2 D(17,1,2,14) -80.5572 estimate D2E/DX2 ! ! D3 D(17,1,2,15) 35.7353 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -83.6857 estimate D2E/DX2 ! ! D5 D(26,1,2,14) 39.7323 estimate D2E/DX2 ! ! D6 D(26,1,2,15) 156.0248 estimate D2E/DX2 ! ! D7 D(37,1,2,3) 39.7323 estimate D2E/DX2 ! ! D8 D(37,1,2,14) 163.1502 estimate D2E/DX2 ! ! D9 D(37,1,2,15) -80.5572 estimate D2E/DX2 ! ! D10 D(2,1,17,16) -29.598 estimate D2E/DX2 ! ! D11 D(26,1,17,16) -152.902 estimate D2E/DX2 ! ! D12 D(37,1,17,16) 85.0795 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 94.345 estimate D2E/DX2 ! ! D14 D(2,1,26,31) -83.4108 estimate D2E/DX2 ! ! D15 D(17,1,26,27) -150.6408 estimate D2E/DX2 ! ! D16 D(17,1,26,31) 31.6034 estimate D2E/DX2 ! ! D17 D(37,1,26,27) -28.2494 estimate D2E/DX2 ! ! D18 D(37,1,26,31) 153.9948 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -83.4108 estimate D2E/DX2 ! ! D20 D(1,2,3,8) 94.345 estimate D2E/DX2 ! ! D21 D(14,2,3,4) 153.9948 estimate D2E/DX2 ! ! D22 D(14,2,3,8) -28.2494 estimate D2E/DX2 ! ! D23 D(15,2,3,4) 31.6034 estimate D2E/DX2 ! ! D24 D(15,2,3,8) -150.6408 estimate D2E/DX2 ! ! D25 D(1,2,15,16) -29.598 estimate D2E/DX2 ! ! D26 D(3,2,15,16) -152.902 estimate D2E/DX2 ! ! D27 D(14,2,15,16) 85.0795 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 177.5742 estimate D2E/DX2 ! ! D29 D(2,3,4,13) -3.7829 estimate D2E/DX2 ! ! D30 D(8,3,4,5) -0.1987 estimate D2E/DX2 ! ! D31 D(8,3,4,13) 178.4442 estimate D2E/DX2 ! ! D32 D(2,3,8,7) -177.2442 estimate D2E/DX2 ! ! D33 D(2,3,8,9) 2.7257 estimate D2E/DX2 ! ! D34 D(4,3,8,7) 0.5565 estimate D2E/DX2 ! ! D35 D(4,3,8,9) -179.4736 estimate D2E/DX2 ! ! D36 D(3,4,5,6) -0.2425 estimate D2E/DX2 ! ! D37 D(3,4,5,12) 179.4893 estimate D2E/DX2 ! ! D38 D(13,4,5,6) -178.8662 estimate D2E/DX2 ! ! D39 D(13,4,5,12) 0.8656 estimate D2E/DX2 ! ! D40 D(4,5,6,7) 0.329 estimate D2E/DX2 ! ! D41 D(4,5,6,11) 179.8902 estimate D2E/DX2 ! ! D42 D(12,5,6,7) -179.4019 estimate D2E/DX2 ! ! D43 D(12,5,6,11) 0.1593 estimate D2E/DX2 ! ! D44 D(5,6,7,8) 0.0273 estimate D2E/DX2 ! ! D45 D(5,6,7,10) 179.5252 estimate D2E/DX2 ! ! D46 D(11,6,7,8) -179.534 estimate D2E/DX2 ! ! D47 D(11,6,7,10) -0.0361 estimate D2E/DX2 ! ! D48 D(6,7,8,3) -0.4737 estimate D2E/DX2 ! ! D49 D(6,7,8,9) 179.5564 estimate D2E/DX2 ! ! D50 D(10,7,8,3) -179.9738 estimate D2E/DX2 ! ! D51 D(10,7,8,9) 0.0563 estimate D2E/DX2 ! ! D52 D(2,15,16,17) 12.3897 estimate D2E/DX2 ! ! D53 D(2,15,16,18) -104.7568 estimate D2E/DX2 ! ! D54 D(2,15,16,22) 131.0792 estimate D2E/DX2 ! ! D55 D(15,16,17,1) 12.3897 estimate D2E/DX2 ! ! D56 D(18,16,17,1) 131.0792 estimate D2E/DX2 ! ! D57 D(22,16,17,1) -104.7568 estimate D2E/DX2 ! ! D58 D(15,16,18,19) -64.9088 estimate D2E/DX2 ! ! D59 D(15,16,18,20) 55.0709 estimate D2E/DX2 ! ! D60 D(15,16,18,21) 174.8537 estimate D2E/DX2 ! ! D61 D(17,16,18,19) 179.0681 estimate D2E/DX2 ! ! D62 D(17,16,18,20) -60.9521 estimate D2E/DX2 ! ! D63 D(17,16,18,21) 58.8307 estimate D2E/DX2 ! ! D64 D(22,16,18,19) 56.4251 estimate D2E/DX2 ! ! D65 D(22,16,18,20) 176.4048 estimate D2E/DX2 ! ! D66 D(22,16,18,21) -63.8124 estimate D2E/DX2 ! ! D67 D(15,16,22,23) 58.8307 estimate D2E/DX2 ! ! D68 D(15,16,22,24) 179.0681 estimate D2E/DX2 ! ! D69 D(15,16,22,25) -60.9521 estimate D2E/DX2 ! ! D70 D(17,16,22,23) 174.8537 estimate D2E/DX2 ! ! D71 D(17,16,22,24) -64.9088 estimate D2E/DX2 ! ! D72 D(17,16,22,25) 55.0709 estimate D2E/DX2 ! ! D73 D(18,16,22,23) -63.8124 estimate D2E/DX2 ! ! D74 D(18,16,22,24) 56.4251 estimate D2E/DX2 ! ! D75 D(18,16,22,25) 176.4048 estimate D2E/DX2 ! ! D76 D(1,26,27,28) -177.2442 estimate D2E/DX2 ! ! D77 D(1,26,27,36) 2.7257 estimate D2E/DX2 ! ! D78 D(31,26,27,28) 0.5565 estimate D2E/DX2 ! ! D79 D(31,26,27,36) -179.4736 estimate D2E/DX2 ! ! D80 D(1,26,31,30) 177.5742 estimate D2E/DX2 ! ! D81 D(1,26,31,32) -3.7829 estimate D2E/DX2 ! ! D82 D(27,26,31,30) -0.1987 estimate D2E/DX2 ! ! D83 D(27,26,31,32) 178.4442 estimate D2E/DX2 ! ! D84 D(26,27,28,29) -0.4737 estimate D2E/DX2 ! ! D85 D(26,27,28,35) -179.9738 estimate D2E/DX2 ! ! D86 D(36,27,28,29) 179.5564 estimate D2E/DX2 ! ! D87 D(36,27,28,35) 0.0563 estimate D2E/DX2 ! ! D88 D(27,28,29,30) 0.0273 estimate D2E/DX2 ! ! D89 D(27,28,29,34) -179.534 estimate D2E/DX2 ! ! D90 D(35,28,29,30) 179.5252 estimate D2E/DX2 ! ! D91 D(35,28,29,34) -0.0361 estimate D2E/DX2 ! ! D92 D(28,29,30,31) 0.329 estimate D2E/DX2 ! ! D93 D(28,29,30,33) -179.4019 estimate D2E/DX2 ! ! D94 D(34,29,30,31) 179.8902 estimate D2E/DX2 ! ! D95 D(34,29,30,33) 0.1593 estimate D2E/DX2 ! ! D96 D(29,30,31,26) -0.2425 estimate D2E/DX2 ! ! D97 D(29,30,31,32) -178.8662 estimate D2E/DX2 ! ! D98 D(33,30,31,26) 179.4893 estimate D2E/DX2 ! ! D99 D(33,30,31,32) 0.8656 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 216 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.553406 3 6 0 1.362892 0.000000 2.200960 4 6 0 2.074651 -1.191677 2.386739 5 6 0 3.354451 -1.169831 2.940847 6 6 0 3.940648 0.042564 3.311307 7 6 0 3.236052 1.233760 3.130596 8 6 0 1.952577 1.210975 2.583006 9 1 0 1.403992 2.140310 2.450461 10 1 0 3.680872 2.181307 3.422959 11 1 0 4.937246 0.057774 3.744592 12 1 0 3.893640 -2.102182 3.087778 13 1 0 1.608256 -2.132884 2.114489 14 1 0 -0.576234 0.873310 1.897825 15 8 0 -0.703841 -1.204986 1.841484 16 6 0 -1.629684 -1.459299 0.776703 17 8 0 -1.275086 -0.567043 -0.288078 18 6 0 -3.054018 -1.131651 1.217459 19 1 0 -3.367931 -1.805201 2.020957 20 1 0 -3.105850 -0.101492 1.582160 21 1 0 -3.745756 -1.239453 0.375908 22 6 0 -1.460677 -2.911028 0.335947 23 1 0 -1.643904 -3.586713 1.177498 24 1 0 -2.164666 -3.148957 -0.467552 25 1 0 -0.442468 -3.075846 -0.028754 26 6 0 0.149895 1.354624 -0.647555 27 6 0 1.418379 1.807545 -1.029601 28 6 0 1.582187 3.080727 -1.577190 29 6 0 0.475711 3.912060 -1.757901 30 6 0 -0.793801 3.462763 -1.387441 31 6 0 -0.956271 2.193129 -0.833333 32 1 0 -1.943063 1.833080 -0.561083 33 1 0 -1.661194 4.101223 -1.534373 34 1 0 0.600437 4.900939 -2.191186 35 1 0 2.572909 3.418634 -1.869553 36 1 0 2.281741 1.160077 -0.897056 37 1 0 0.804636 -0.668787 -0.344419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553406 0.000000 3 C 2.588765 1.508908 0.000000 4 C 3.379466 2.533518 1.400431 0.000000 5 C 4.611879 3.813901 2.425334 1.394777 0.000000 6 C 5.147355 4.315175 2.807045 2.420768 1.396699 7 C 4.668492 3.805486 2.427985 2.790146 2.413975 8 C 3.457013 2.517756 1.400053 2.413744 2.785954 9 H 3.543569 2.712347 2.155195 3.399408 3.873216 10 H 5.479376 4.669277 3.409459 3.876947 3.401340 11 H 6.196910 5.401947 3.893859 3.405780 2.158300 12 H 5.395736 4.683364 3.407389 2.151557 1.087010 13 H 3.406867 2.729559 2.148691 1.085134 2.158596 14 H 2.167130 1.101517 2.148202 3.395644 4.551110 15 O 2.310508 1.424911 2.419215 2.831519 4.204708 16 C 2.321356 2.321356 3.621267 4.047955 5.441408 17 O 1.424911 2.310508 3.670937 4.331923 5.676436 18 C 3.477048 3.274221 4.664440 5.260614 6.636264 19 H 4.322728 3.849716 5.066739 5.489254 6.814713 20 H 3.487095 3.107641 4.512524 5.354759 6.687516 21 H 3.963362 4.117455 5.564652 6.158154 7.549616 22 C 3.274221 3.477048 4.463732 4.434012 5.744800 23 H 4.117455 3.963362 4.790909 4.585424 5.825313 24 H 3.849716 4.322728 5.429600 5.472635 6.781945 25 H 3.107641 3.487095 4.206159 3.964919 5.183436 26 C 1.508908 2.588765 3.379409 4.404006 5.433110 27 C 2.517756 3.457013 3.702273 4.593191 5.327063 28 C 3.805486 4.668492 4.879896 5.848819 6.451420 29 C 4.315175 5.147355 5.635946 6.766297 7.496066 30 C 3.813901 4.611879 5.433110 6.643513 7.576477 31 C 2.533518 3.379466 4.404006 5.568866 6.643513 32 H 2.729559 3.406867 4.681710 5.829309 7.024575 33 H 4.683364 5.395736 6.318057 7.572743 8.542149 34 H 5.401947 6.196910 6.625066 7.762131 8.412884 35 H 4.669277 5.479376 5.451631 6.294383 6.693637 36 H 2.712347 3.543569 3.433331 4.044371 4.616132 37 H 1.101517 2.167130 2.690332 3.057054 4.188744 6 7 8 9 10 6 C 0.000000 7 C 1.395729 0.000000 8 C 2.418270 1.395593 0.000000 9 H 3.402383 2.154265 1.087280 0.000000 10 H 2.157353 1.086825 2.152688 2.476209 0.000000 11 H 1.086819 2.157312 3.404027 4.300652 2.488236 12 H 2.156875 3.400406 3.872922 4.960166 4.301848 13 H 3.406611 3.875110 3.394032 4.291245 4.961862 14 H 4.805235 4.022831 2.641662 2.414951 4.707424 15 O 5.028721 4.809579 3.666508 4.000602 5.761402 16 C 6.301461 6.038937 4.819304 4.996183 6.961228 17 O 6.366402 5.939746 4.671433 4.691143 6.773976 18 C 7.395156 6.987148 5.693735 5.665675 7.822958 19 H 7.648173 7.353854 6.141745 6.206672 8.218484 20 H 7.256985 6.663352 5.320898 5.110606 7.393193 21 H 8.327121 7.902577 6.583835 6.499729 8.725877 22 C 6.837454 6.859197 5.804351 6.180090 7.867467 23 H 6.993712 7.132006 6.158567 6.611270 8.164888 24 H 7.857508 7.830876 6.728046 7.016157 8.815787 25 H 6.331839 6.487349 5.561867 6.063349 7.520233 26 C 5.635946 4.879896 3.702273 3.433331 5.451631 27 C 5.321698 4.576068 3.700296 3.495965 5.008379 28 C 6.220142 5.320696 4.576068 4.139820 5.496810 29 C 7.257800 6.220142 5.321698 4.659519 6.333235 30 C 7.496066 6.451420 5.327063 4.616132 6.693637 31 C 6.766297 5.848819 4.593191 4.044371 6.294383 32 H 7.267696 6.388342 5.044634 4.512934 6.900906 33 H 8.445943 7.346243 6.194004 5.396244 7.536503 34 H 8.064629 6.979687 6.183610 5.460006 6.957305 35 H 6.333235 5.496810 5.008379 4.654353 5.547003 36 H 4.659519 4.139820 3.495965 3.596828 4.654353 37 H 4.868770 4.648354 3.663482 4.007694 5.530724 11 12 13 14 15 11 H 0.000000 12 H 2.487152 0.000000 13 H 4.305623 2.484193 0.000000 14 H 5.871465 5.499937 3.722383 0.000000 15 O 6.085905 4.847168 2.506256 2.082972 0.000000 16 C 7.364404 6.021750 3.567582 2.794233 1.433743 17 O 7.432758 6.361508 4.066675 2.709462 2.295283 18 C 8.465307 7.260163 4.852208 3.259169 2.432718 19 H 8.684328 7.345523 4.987841 3.870808 2.736758 20 H 8.330238 7.433875 5.160690 2.729256 2.656049 21 H 9.403475 8.152234 5.699678 4.101935 3.376736 22 C 7.833649 6.074168 3.631400 4.188426 2.397920 23 H 7.948823 6.042962 3.683492 4.642262 2.645226 24 H 8.857902 7.102054 4.683404 4.929174 3.353309 25 H 7.280043 5.427948 3.112577 4.396070 2.658237 26 C 6.625066 6.318057 4.681710 2.690332 3.670937 27 C 6.183610 6.194004 5.044634 3.663482 4.671433 28 C 6.979687 7.346243 6.388342 4.648354 5.939746 29 C 8.064629 8.445943 7.267696 4.868770 6.366402 30 C 8.412884 8.542149 7.024575 4.188744 5.676436 31 C 7.762131 7.572743 5.829309 3.057054 4.331923 32 H 8.308381 7.928908 5.958139 2.972476 4.066675 33 H 9.367836 9.523796 7.928908 4.834929 6.361508 34 H 8.803273 9.367836 8.308381 5.858871 7.432758 35 H 6.957305 7.536503 6.900906 5.530724 6.773976 36 H 5.460006 5.396244 4.512934 4.007694 4.691143 37 H 5.858871 4.834929 2.972476 3.051643 2.709462 16 17 18 19 20 16 C 0.000000 17 O 1.433743 0.000000 18 C 1.526547 2.397920 0.000000 19 H 2.165484 3.353309 1.094450 0.000000 20 H 2.161358 2.658237 1.094039 1.778723 0.000000 21 H 2.164886 2.645226 1.094683 1.780172 1.777492 22 C 1.526547 2.432718 2.545973 2.774839 3.486134 23 H 2.164886 3.376736 2.831492 2.618679 3.801027 24 H 2.165484 2.736758 2.774839 3.073468 3.791331 25 H 2.161358 2.656049 3.486134 3.791331 4.305279 26 C 3.621267 2.419215 4.463732 5.429600 4.206159 27 C 4.819304 3.666508 5.804351 6.728046 5.561867 28 C 6.038937 4.809579 6.859197 7.830876 6.487349 29 C 6.301461 5.028721 6.837454 7.857508 6.331839 30 C 5.441408 4.204708 5.744800 6.781945 5.183436 31 C 4.047955 2.831519 4.434012 5.472635 3.964919 32 H 3.567582 2.506256 3.631400 4.683404 3.112577 33 H 6.021750 4.847168 6.074168 7.102054 5.427948 34 H 7.364404 6.085905 7.833649 8.857902 7.280043 35 H 6.961228 5.761402 7.867467 8.815787 7.520233 36 H 4.996183 4.000602 6.180090 7.016157 6.063349 37 H 2.794233 2.082972 4.188426 4.929174 4.396070 21 22 23 24 25 21 H 0.000000 22 C 2.831492 0.000000 23 H 3.251148 1.094683 0.000000 24 H 2.618679 1.094450 1.780172 0.000000 25 H 3.801027 1.094039 1.777492 1.778723 0.000000 26 C 4.790909 4.664440 5.564652 5.066739 4.512524 27 C 6.158567 5.693735 6.583835 6.141745 5.320898 28 C 7.132006 6.987148 7.902577 7.353854 6.663352 29 C 6.993712 7.395156 8.327121 7.648173 7.256985 30 C 5.825313 6.636264 7.549616 6.814713 6.687516 31 C 4.585424 5.260614 6.158154 5.489254 5.354759 32 H 3.683492 4.852208 5.699678 4.987841 5.160690 33 H 6.042962 7.260163 8.152234 7.345523 7.433875 34 H 7.948823 8.465307 9.403475 8.684328 8.330238 35 H 8.164888 7.822958 8.725877 8.218484 7.393193 36 H 6.611270 5.665675 6.499729 6.206672 5.110606 37 H 4.642262 3.259169 4.101935 3.870808 2.729256 26 27 28 29 30 26 C 0.000000 27 C 1.400053 0.000000 28 C 2.427985 1.395593 0.000000 29 C 2.807045 2.418270 1.395729 0.000000 30 C 2.425334 2.785954 2.413975 1.396699 0.000000 31 C 1.400431 2.413744 2.790146 2.420768 1.394777 32 H 2.148691 3.394032 3.875110 3.406611 2.158596 33 H 3.407389 3.872922 3.400406 2.156875 1.087010 34 H 3.893859 3.404027 2.157312 1.086819 2.158300 35 H 3.409459 2.152688 1.086825 2.157353 3.401340 36 H 2.155195 1.087280 2.154265 3.402383 3.873216 37 H 2.148202 2.641662 4.022831 4.805235 4.551110 31 32 33 34 35 31 C 0.000000 32 H 1.085134 0.000000 33 H 2.151557 2.484193 0.000000 34 H 3.405780 4.305623 2.487152 0.000000 35 H 3.876947 4.961862 4.301848 2.488236 0.000000 36 H 3.399408 4.291245 4.960166 4.300652 2.476209 37 H 3.395644 3.722383 5.499937 5.871465 4.707424 36 37 36 H 0.000000 37 H 2.414951 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555854 -0.542488 0.564754 2 6 0 -0.555854 0.542488 0.564754 3 6 0 -0.384273 1.645429 -0.450570 4 6 0 0.434466 2.750328 -0.185859 5 6 0 0.622842 3.736686 -1.153854 6 6 0 -0.000000 3.628900 -2.399334 7 6 0 -0.818778 2.531216 -2.669060 8 6 0 -1.013042 1.548158 -1.697701 9 1 0 -1.657347 0.698208 -1.908966 10 1 0 -1.313793 2.442593 -3.632540 11 1 0 0.146345 4.399203 -3.151923 12 1 0 1.254042 4.593806 -0.933577 13 1 0 0.901735 2.839319 0.789464 14 1 0 -1.525234 0.042343 0.411460 15 8 0 -0.462970 1.050114 1.892934 16 6 0 0.000000 0.000000 2.752316 17 8 0 0.462970 -1.050114 1.892934 18 6 0 -1.149553 -0.546829 3.594842 19 1 0 -1.520378 0.223613 4.278018 20 1 0 -1.970727 -0.866078 2.946247 21 1 0 -0.813498 -1.407378 4.182085 22 6 0 1.149553 0.546829 3.594842 23 1 0 0.813498 1.407378 4.182085 24 1 0 1.520378 -0.223613 4.278018 25 1 0 1.970727 0.866078 2.946247 26 6 0 0.384273 -1.645429 -0.450570 27 6 0 1.013042 -1.548158 -1.697701 28 6 0 0.818778 -2.531216 -2.669060 29 6 0 -0.000000 -3.628900 -2.399334 30 6 0 -0.622842 -3.736686 -1.153854 31 6 0 -0.434466 -2.750328 -0.185859 32 1 0 -0.901735 -2.839319 0.789464 33 1 0 -1.254042 -4.593806 -0.933577 34 1 0 -0.146345 -4.399203 -3.151923 35 1 0 1.313793 -2.442593 -3.632540 36 1 0 1.657347 -0.698208 -1.908966 37 1 0 1.525234 -0.042343 0.411460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4134074 0.3580759 0.2140404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.3396352407 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.59D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 9.58D-07 NBFU= 311 308 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. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1285 1228. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2363 206. Error on total polarization charges = 0.01701 SCF Done: E(RB3LYP) = -809.337684815 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13913 -19.13913 -10.28335 -10.23844 -10.23825 Alpha occ. eigenvalues -- -10.19005 -10.19005 -10.18098 -10.18098 -10.18041 Alpha occ. eigenvalues -- -10.18041 -10.18024 -10.18024 -10.17939 -10.17939 Alpha occ. eigenvalues -- -10.17848 -10.17848 -10.16367 -10.16366 -1.09917 Alpha occ. eigenvalues -- -1.00754 -0.87100 -0.86345 -0.81867 -0.76557 Alpha occ. eigenvalues -- -0.76310 -0.75324 -0.75299 -0.70315 -0.70154 Alpha occ. eigenvalues -- -0.65535 -0.61695 -0.61646 -0.59835 -0.58723 Alpha occ. eigenvalues -- -0.58257 -0.53059 -0.53039 -0.52026 -0.48884 Alpha occ. eigenvalues -- -0.47283 -0.46694 -0.45653 -0.45606 -0.44536 Alpha occ. eigenvalues -- -0.43999 -0.43090 -0.42750 -0.42497 -0.42380 Alpha occ. eigenvalues -- -0.39781 -0.39714 -0.39423 -0.37893 -0.37803 Alpha occ. eigenvalues -- -0.37090 -0.36825 -0.35696 -0.35374 -0.35026 Alpha occ. eigenvalues -- -0.34642 -0.34033 -0.29136 -0.27171 -0.26487 Alpha occ. eigenvalues -- -0.26065 -0.25853 -0.25039 Alpha virt. eigenvalues -- -0.02725 -0.02527 -0.02170 -0.01763 -0.00006 Alpha virt. eigenvalues -- 0.01057 0.01118 0.01616 0.02841 0.03180 Alpha virt. eigenvalues -- 0.03380 0.03437 0.04534 0.04731 0.05195 Alpha virt. eigenvalues -- 0.05293 0.05447 0.05455 0.06630 0.07208 Alpha virt. eigenvalues -- 0.07647 0.07745 0.07824 0.08587 0.08992 Alpha virt. eigenvalues -- 0.09624 0.09786 0.10203 0.10683 0.11025 Alpha virt. eigenvalues -- 0.11335 0.11690 0.11746 0.12365 0.12455 Alpha virt. eigenvalues -- 0.12776 0.13437 0.13777 0.13794 0.13911 Alpha virt. eigenvalues -- 0.14368 0.14559 0.15288 0.15657 0.16331 Alpha virt. eigenvalues -- 0.16480 0.16868 0.17379 0.17509 0.17523 Alpha virt. eigenvalues -- 0.17843 0.17878 0.18204 0.18907 0.19069 Alpha virt. eigenvalues -- 0.19646 0.19845 0.20055 0.20367 0.20427 Alpha virt. eigenvalues -- 0.20803 0.20918 0.21190 0.21705 0.21873 Alpha virt. eigenvalues -- 0.21968 0.22411 0.22628 0.23155 0.23234 Alpha virt. eigenvalues -- 0.23490 0.23905 0.24118 0.24274 0.24556 Alpha virt. eigenvalues -- 0.25074 0.25138 0.25214 0.25897 0.26570 Alpha virt. eigenvalues -- 0.26690 0.26941 0.26948 0.27674 0.27727 Alpha virt. eigenvalues -- 0.28151 0.28269 0.28849 0.29575 0.29657 Alpha virt. eigenvalues -- 0.30169 0.30664 0.31248 0.31524 0.32066 Alpha virt. eigenvalues -- 0.32478 0.32689 0.32761 0.33405 0.33977 Alpha virt. eigenvalues -- 0.34173 0.34570 0.35260 0.36076 0.37273 Alpha virt. eigenvalues -- 0.37418 0.37841 0.38001 0.38524 0.40180 Alpha virt. eigenvalues -- 0.41798 0.42635 0.43478 0.44184 0.44810 Alpha virt. eigenvalues -- 0.46258 0.46319 0.47339 0.49280 0.49640 Alpha virt. eigenvalues -- 0.49715 0.50768 0.51236 0.51358 0.51619 Alpha virt. eigenvalues -- 0.51837 0.52120 0.52379 0.52678 0.53288 Alpha virt. eigenvalues -- 0.53293 0.54006 0.54465 0.54888 0.55745 Alpha virt. eigenvalues -- 0.55914 0.57046 0.57310 0.57398 0.58088 Alpha virt. eigenvalues -- 0.59588 0.60190 0.60551 0.61284 0.61566 Alpha virt. eigenvalues -- 0.61722 0.62528 0.62570 0.63216 0.63754 Alpha virt. eigenvalues -- 0.63789 0.64502 0.64764 0.64770 0.65164 Alpha virt. eigenvalues -- 0.65769 0.66248 0.66445 0.66947 0.67335 Alpha virt. eigenvalues -- 0.67807 0.68571 0.68871 0.69168 0.69930 Alpha virt. eigenvalues -- 0.70380 0.70651 0.71004 0.72220 0.72580 Alpha virt. eigenvalues -- 0.73076 0.73131 0.73205 0.74236 0.74756 Alpha virt. eigenvalues -- 0.75585 0.75769 0.76580 0.77161 0.77366 Alpha virt. eigenvalues -- 0.77815 0.78924 0.79288 0.79342 0.80434 Alpha virt. eigenvalues -- 0.80619 0.81156 0.81207 0.81400 0.82003 Alpha virt. eigenvalues -- 0.82134 0.82639 0.82829 0.83136 0.83418 Alpha virt. eigenvalues -- 0.84491 0.85035 0.85328 0.86731 0.87632 Alpha virt. eigenvalues -- 0.88838 0.89227 0.90084 0.91012 0.93073 Alpha virt. eigenvalues -- 0.93680 0.95200 0.95989 0.97317 0.98408 Alpha virt. eigenvalues -- 0.99105 1.01089 1.02900 1.03347 1.03699 Alpha virt. eigenvalues -- 1.04286 1.04670 1.05596 1.05827 1.06160 Alpha virt. eigenvalues -- 1.06871 1.09035 1.10413 1.10653 1.11458 Alpha virt. eigenvalues -- 1.12009 1.14133 1.14608 1.17543 1.18660 Alpha virt. eigenvalues -- 1.19109 1.19230 1.20444 1.21294 1.21433 Alpha virt. eigenvalues -- 1.21969 1.24271 1.24680 1.25341 1.25607 Alpha virt. eigenvalues -- 1.25719 1.25965 1.26440 1.27414 1.28834 Alpha virt. eigenvalues -- 1.29920 1.30474 1.31205 1.31872 1.32528 Alpha virt. eigenvalues -- 1.32636 1.33199 1.33550 1.33885 1.34316 Alpha virt. eigenvalues -- 1.34985 1.35463 1.36090 1.37250 1.37806 Alpha virt. eigenvalues -- 1.38953 1.39400 1.40139 1.42512 1.44129 Alpha virt. eigenvalues -- 1.45232 1.45555 1.47422 1.47428 1.48483 Alpha virt. eigenvalues -- 1.49151 1.49900 1.50029 1.52046 1.52154 Alpha virt. eigenvalues -- 1.53541 1.54094 1.55349 1.55489 1.55815 Alpha virt. eigenvalues -- 1.56226 1.56508 1.57997 1.59813 1.60092 Alpha virt. eigenvalues -- 1.61394 1.62986 1.63292 1.67227 1.67606 Alpha virt. eigenvalues -- 1.68198 1.68416 1.69814 1.69936 1.74606 Alpha virt. eigenvalues -- 1.74814 1.76875 1.78603 1.78751 1.81438 Alpha virt. eigenvalues -- 1.82338 1.83115 1.84097 1.86798 1.88084 Alpha virt. eigenvalues -- 1.88621 1.88808 1.90238 1.92987 1.93664 Alpha virt. eigenvalues -- 1.95199 1.96303 1.98351 2.00159 2.02699 Alpha virt. eigenvalues -- 2.02719 2.03834 2.05916 2.09156 2.12145 Alpha virt. eigenvalues -- 2.15974 2.19124 2.19302 2.20136 2.21725 Alpha virt. eigenvalues -- 2.22679 2.24213 2.25127 2.26532 2.29534 Alpha virt. eigenvalues -- 2.30816 2.31215 2.31867 2.34319 2.34403 Alpha virt. eigenvalues -- 2.35284 2.35339 2.35511 2.39012 2.39607 Alpha virt. eigenvalues -- 2.40884 2.41554 2.44228 2.45202 2.45867 Alpha virt. eigenvalues -- 2.47098 2.48504 2.51247 2.53460 2.55146 Alpha virt. eigenvalues -- 2.60763 2.61544 2.62302 2.64431 2.65739 Alpha virt. eigenvalues -- 2.66065 2.66250 2.68364 2.68654 2.69303 Alpha virt. eigenvalues -- 2.71450 2.73829 2.74075 2.75625 2.75973 Alpha virt. eigenvalues -- 2.76597 2.76744 2.77088 2.78077 2.78439 Alpha virt. eigenvalues -- 2.78882 2.80928 2.83964 2.84031 2.84982 Alpha virt. eigenvalues -- 2.85006 2.87494 2.89163 2.89261 2.89870 Alpha virt. eigenvalues -- 2.91836 2.93063 2.94056 2.95236 2.97943 Alpha virt. eigenvalues -- 2.98721 3.00637 3.02306 3.03913 3.08332 Alpha virt. eigenvalues -- 3.08338 3.10525 3.11062 3.12512 3.12817 Alpha virt. eigenvalues -- 3.15361 3.15557 3.16406 3.18021 3.18303 Alpha virt. eigenvalues -- 3.19617 3.20717 3.22310 3.23364 3.24684 Alpha virt. eigenvalues -- 3.26120 3.28538 3.28651 3.28916 3.29787 Alpha virt. eigenvalues -- 3.30384 3.30922 3.31131 3.31843 3.32288 Alpha virt. eigenvalues -- 3.33211 3.33539 3.34768 3.35463 3.36879 Alpha virt. eigenvalues -- 3.37316 3.39514 3.41804 3.42015 3.42715 Alpha virt. eigenvalues -- 3.44950 3.45547 3.47303 3.47478 3.48952 Alpha virt. eigenvalues -- 3.49042 3.50243 3.51080 3.52439 3.53282 Alpha virt. eigenvalues -- 3.54203 3.55845 3.56529 3.56916 3.57278 Alpha virt. eigenvalues -- 3.58070 3.58451 3.59676 3.59790 3.60741 Alpha virt. eigenvalues -- 3.61545 3.61823 3.62948 3.63451 3.64212 Alpha virt. eigenvalues -- 3.64600 3.65141 3.65522 3.66723 3.69133 Alpha virt. eigenvalues -- 3.69137 3.70544 3.71268 3.72274 3.73757 Alpha virt. eigenvalues -- 3.75451 3.76195 3.76673 3.76807 3.77587 Alpha virt. eigenvalues -- 3.78008 3.78148 3.80248 3.80332 3.83043 Alpha virt. eigenvalues -- 3.83204 3.86106 3.86149 3.87987 3.88868 Alpha virt. eigenvalues -- 3.89654 3.90746 3.92971 3.93281 3.94829 Alpha virt. eigenvalues -- 3.94955 3.95269 3.96518 3.97833 3.98353 Alpha virt. eigenvalues -- 3.99411 4.03167 4.07861 4.07986 4.09424 Alpha virt. eigenvalues -- 4.11704 4.15569 4.16704 4.20173 4.20543 Alpha virt. eigenvalues -- 4.23771 4.24605 4.26806 4.29462 4.32438 Alpha virt. eigenvalues -- 4.32915 4.39603 4.42089 4.51865 4.52919 Alpha virt. eigenvalues -- 4.53336 4.57545 4.58439 4.66053 4.67436 Alpha virt. eigenvalues -- 4.82100 4.82425 4.87266 4.89640 5.23482 Alpha virt. eigenvalues -- 5.26734 5.28401 5.29870 5.47014 5.60923 Alpha virt. eigenvalues -- 5.65964 5.86894 7.02105 7.12600 7.13310 Alpha virt. eigenvalues -- 7.14237 7.17313 7.21674 7.24007 7.41747 Alpha virt. eigenvalues -- 7.56869 7.58381 23.67967 23.69314 23.84639 Alpha virt. eigenvalues -- 23.89841 23.99294 23.99531 23.99802 24.02910 Alpha virt. eigenvalues -- 24.04271 24.05470 24.07120 24.09867 24.10201 Alpha virt. eigenvalues -- 24.11628 24.12292 24.19510 24.20581 50.08223 Alpha virt. eigenvalues -- 50.14297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.975614 -2.041402 -0.288994 0.246529 0.202470 0.007081 2 C -2.041402 8.975614 -0.085642 -0.285125 0.262792 -0.313125 3 C -0.288994 -0.085642 7.588639 -0.246021 -0.963005 -0.469873 4 C 0.246529 -0.285125 -0.246021 9.625749 -1.278258 0.321289 5 C 0.202470 0.262792 -0.963005 -1.278258 7.701778 0.211988 6 C 0.007081 -0.313125 -0.469873 0.321289 0.211988 5.540020 7 C -0.082175 0.044951 -0.035323 -0.783890 0.384428 0.191812 8 C 0.338236 -1.132753 0.500233 -1.740729 -0.556388 0.275797 9 H 0.014488 -0.035969 -0.096795 -0.011041 -0.000505 0.023983 10 H 0.000059 0.004198 0.005014 -0.010734 0.021240 -0.070073 11 H -0.000248 -0.001773 -0.000905 0.020620 -0.068714 0.441913 12 H 0.000807 0.001061 0.024914 -0.052666 0.416573 -0.069370 13 H -0.001707 -0.016017 -0.041062 0.426752 -0.046382 0.016156 14 H 0.044692 0.409792 -0.155521 -0.022654 0.014754 -0.001990 15 O 0.133153 -0.025770 0.032940 -0.092239 0.088011 0.004801 16 C -0.570071 -0.570071 0.077992 -0.177316 -0.104200 0.021560 17 O -0.025770 0.133153 0.006019 -0.010469 -0.007670 -0.001063 18 C 0.457173 -0.467601 0.035729 0.067174 0.019498 0.008206 19 H 0.018004 -0.005079 -0.004441 0.003572 0.000882 -0.000048 20 H -0.006357 -0.000250 0.019874 -0.001779 -0.000316 0.000132 21 H -0.013114 0.005220 0.002004 0.000206 -0.000052 0.000005 22 C -0.467601 0.457173 0.000343 -0.085031 -0.030408 -0.010513 23 H 0.005220 -0.013114 -0.000795 0.001512 -0.000764 0.000118 24 H -0.005079 0.018004 -0.004889 0.001196 0.000510 -0.000050 25 H -0.000250 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-0.783890 -1.740729 -0.011041 -0.010734 0.020620 -0.052666 5 C 0.384428 -0.556388 -0.000505 0.021240 -0.068714 0.416573 6 C 0.191812 0.275797 0.023983 -0.070073 0.441913 -0.069370 7 C 6.757644 -0.400359 -0.064377 0.418011 -0.061754 0.011190 8 C -0.400359 8.771696 0.511436 -0.025375 0.011023 0.007759 9 H -0.064377 0.511436 0.554585 -0.005605 -0.000377 0.000086 10 H 0.418011 -0.025375 -0.005605 0.568942 -0.005224 -0.000371 11 H -0.061754 0.011023 -0.000377 -0.005224 0.570346 -0.005374 12 H 0.011190 0.007759 0.000086 -0.000371 -0.005374 0.570909 13 H 0.002464 0.008426 -0.000364 0.000085 -0.000356 -0.005231 14 H 0.004471 0.043496 0.006799 -0.000048 -0.000001 0.000021 15 O -0.011089 0.042588 0.000441 0.000021 0.000009 -0.000018 16 C -0.105930 0.084310 0.002171 -0.000051 -0.000024 0.000001 17 O 0.009347 0.012955 -0.000458 -0.000001 0.000001 -0.000003 18 C -0.015399 0.035943 0.000528 -0.000009 -0.000001 -0.000044 19 H 0.000056 -0.001566 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000034 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-0.058023 -0.010469 -0.177316 -0.092239 -0.085031 32 H 0.000002 0.000568 -0.001052 -0.005086 -0.001623 -0.003304 33 H -0.000000 0.000003 -0.000003 0.000001 -0.000018 0.000120 34 H -0.000000 0.000001 0.000001 -0.000024 0.000009 -0.000012 35 H 0.000000 0.000000 -0.000001 -0.000051 0.000021 0.000007 36 H 0.000002 0.000022 -0.000458 0.002171 0.000441 -0.000062 37 H 0.000568 0.005960 -0.004686 -0.024163 -0.037196 -0.018207 19 20 21 22 23 24 1 C 0.018004 -0.006357 -0.013114 -0.467601 0.005220 -0.005079 2 C -0.005079 -0.000250 0.005220 0.457173 -0.013114 0.018004 3 C -0.004441 0.019874 0.002004 0.000343 -0.000795 -0.004889 4 C 0.003572 -0.001779 0.000206 -0.085031 0.001512 0.001196 5 C 0.000882 -0.000316 -0.000052 -0.030408 -0.000764 0.000510 6 C -0.000048 0.000132 0.000005 -0.010513 0.000118 -0.000050 7 C 0.000056 -0.000034 -0.000004 0.019486 -0.000252 0.000088 8 C -0.001566 0.004767 0.000070 -0.010011 -0.001266 -0.000104 9 H -0.000000 0.000002 -0.000001 -0.000062 0.000000 0.000000 10 H 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-0.025326 -0.000795 0.035729 0.002004 -0.004441 27 C -0.000104 -0.004120 -0.001266 0.035943 0.000070 -0.001566 28 C 0.000088 -0.000480 -0.000252 -0.015399 -0.000004 0.000056 29 C -0.000050 0.000320 0.000118 0.008206 0.000005 -0.000048 30 C 0.000510 0.004352 -0.000764 0.019498 -0.000052 0.000882 31 C 0.001196 0.012077 0.001512 0.067174 0.000206 0.003572 32 H -0.000016 0.000259 0.000152 0.002039 -0.000001 0.000002 33 H -0.000000 0.000002 -0.000000 -0.000044 0.000000 -0.000000 34 H 0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 -0.000009 -0.000000 -0.000000 36 H 0.000000 -0.000001 0.000000 0.000528 -0.000001 -0.000000 37 H 0.000097 -0.000053 0.000024 0.031824 -0.000321 -0.000026 25 26 27 28 29 30 1 C -0.000250 -0.085642 -1.132753 0.044951 -0.313125 0.262792 2 C -0.006357 -0.288994 0.338236 -0.082175 0.007081 0.202470 3 C -0.025326 -0.226071 -0.336538 -0.108141 -0.015112 0.011614 4 C 0.012077 0.188501 0.027533 0.139728 -0.009365 0.025506 5 C 0.004352 0.011614 -0.097573 0.056496 -0.010713 0.029046 6 C 0.000320 -0.015112 0.045756 -0.021212 0.005892 -0.010713 7 C -0.000480 -0.108141 -0.147307 0.002863 -0.021212 0.056496 8 C -0.004120 -0.336538 0.242514 -0.147307 0.045756 -0.097573 9 H -0.000001 -0.000705 0.008544 -0.004437 0.000846 -0.004958 10 H 0.000000 0.000788 -0.001186 -0.000137 -0.000017 -0.000036 11 H 0.000000 -0.000017 -0.000037 0.000085 0.000002 0.000005 12 H 0.000002 -0.000237 -0.000099 -0.000052 -0.000002 -0.000003 13 H 0.000259 0.000682 0.001409 0.000123 0.000012 -0.000023 14 H -0.000053 0.031354 0.028180 0.009935 -0.003250 0.005130 15 O -0.005285 0.006019 0.012955 0.009347 -0.001063 -0.007670 16 C -0.104466 0.077992 0.084310 -0.105930 0.021560 -0.104200 17 O -0.004264 0.032940 0.042588 -0.011089 0.004801 0.088011 18 C -0.011126 0.000343 -0.010011 0.019486 -0.010513 -0.030408 19 H 0.000177 -0.004889 -0.000104 0.000088 -0.000050 0.000510 20 H -0.000469 -0.025326 -0.004120 -0.000480 0.000320 0.004352 21 H -0.000023 -0.000795 -0.001266 -0.000252 0.000118 -0.000764 22 C 0.486104 0.035729 0.035943 -0.015399 0.008206 0.019498 23 H -0.027220 0.002004 0.000070 -0.000004 0.000005 -0.000052 24 H -0.025412 -0.004441 -0.001566 0.000056 -0.000048 0.000882 25 H 0.544810 0.019874 0.004767 -0.000034 0.000132 -0.000316 26 C 0.019874 7.588639 0.500233 -0.035323 -0.469873 -0.963005 27 C 0.004767 0.500233 8.771696 -0.400359 0.275797 -0.556388 28 C -0.000034 -0.035323 -0.400359 6.757644 0.191812 0.384428 29 C 0.000132 -0.469873 0.275797 0.191812 5.540020 0.211988 30 C -0.000316 -0.963005 -0.556388 0.384428 0.211988 7.701778 31 C -0.001779 -0.246021 -1.740729 -0.783890 0.321289 -1.278258 32 H -0.000002 -0.041062 0.008426 0.002464 0.016156 -0.046382 33 H 0.000000 0.024914 0.007759 0.011190 -0.069370 0.416573 34 H -0.000000 -0.000905 0.011023 -0.061754 0.441913 -0.068714 35 H 0.000000 0.005014 -0.025375 0.418011 -0.070073 0.021240 36 H 0.000002 -0.096795 0.511436 -0.064377 0.023983 -0.000505 37 H 0.001271 -0.155521 0.043496 0.004471 -0.001990 0.014754 31 32 33 34 35 36 1 C -0.285125 -0.016017 0.001061 -0.001773 0.004198 -0.035969 2 C 0.246529 -0.001707 0.000807 -0.000248 0.000059 0.014488 3 C 0.188501 0.000682 -0.000237 -0.000017 0.000788 -0.000705 4 C -0.159356 -0.000337 -0.000064 -0.000002 0.000034 -0.005615 5 C 0.025506 -0.000023 -0.000003 0.000005 -0.000036 -0.004958 6 C -0.009365 0.000012 -0.000002 0.000002 -0.000017 0.000846 7 C 0.139728 0.000123 -0.000052 0.000085 -0.000137 -0.004437 8 C 0.027533 0.001409 -0.000099 -0.000037 -0.001186 0.008544 9 H -0.005615 0.000002 -0.000001 0.000001 0.000020 -0.000057 10 H 0.000034 0.000000 0.000000 -0.000000 0.000002 0.000020 11 H -0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000001 12 H -0.000064 -0.000000 0.000000 -0.000000 0.000000 -0.000001 13 H -0.000337 0.000002 -0.000000 -0.000000 0.000000 0.000002 14 H -0.058023 0.000568 0.000003 0.000001 0.000000 0.000022 15 O -0.010469 -0.001052 -0.000003 0.000001 -0.000001 -0.000458 16 C -0.177316 -0.005086 0.000001 -0.000024 -0.000051 0.002171 17 O -0.092239 -0.001623 -0.000018 0.000009 0.000021 0.000441 18 C -0.085031 -0.003304 0.000120 -0.000012 0.000007 -0.000062 19 H 0.001196 -0.000016 -0.000000 0.000000 -0.000000 0.000000 20 H 0.012077 0.000259 0.000002 0.000000 0.000000 -0.000001 21 H 0.001512 0.000152 -0.000000 0.000000 0.000000 0.000000 22 C 0.067174 0.002039 -0.000044 -0.000001 -0.000009 0.000528 23 H 0.000206 -0.000001 0.000000 -0.000000 -0.000000 -0.000001 24 H 0.003572 0.000002 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.001779 -0.000002 0.000000 -0.000000 0.000000 0.000002 26 C -0.246021 -0.041062 0.024914 -0.000905 0.005014 -0.096795 27 C -1.740729 0.008426 0.007759 0.011023 -0.025375 0.511436 28 C -0.783890 0.002464 0.011190 -0.061754 0.418011 -0.064377 29 C 0.321289 0.016156 -0.069370 0.441913 -0.070073 0.023983 30 C -1.278258 -0.046382 0.416573 -0.068714 0.021240 -0.000505 31 C 9.625749 0.426752 -0.052666 0.020620 -0.010734 -0.011041 32 H 0.426752 0.541816 -0.005231 -0.000356 0.000085 -0.000364 33 H -0.052666 -0.005231 0.570909 -0.005374 -0.000371 0.000086 34 H 0.020620 -0.000356 -0.005374 0.570346 -0.005224 -0.000377 35 H -0.010734 0.000085 -0.000371 -0.005224 0.568942 -0.005605 36 H -0.011041 -0.000364 0.000086 -0.000377 -0.005605 0.554585 37 H -0.022654 -0.000235 0.000021 -0.000001 -0.000048 0.006799 37 1 C 0.409792 2 C 0.044692 3 C 0.031354 4 C -0.058023 5 C 0.005130 6 C -0.003250 7 C 0.009935 8 C 0.028180 9 H 0.000022 10 H 0.000000 11 H 0.000001 12 H 0.000003 13 H 0.000568 14 H 0.005960 15 O -0.004686 16 C -0.024163 17 O -0.037196 18 C -0.018207 19 H 0.000097 20 H -0.000053 21 H 0.000024 22 C 0.031824 23 H -0.000321 24 H -0.000026 25 H 0.001271 26 C -0.155521 27 C 0.043496 28 C 0.004471 29 C -0.001990 30 C 0.014754 31 C -0.022654 32 H -0.000235 33 H 0.000021 34 H -0.000001 35 H -0.000048 36 H 0.006799 37 H 0.599477 Mulliken charges: 1 1 C 0.206854 2 C 0.206854 3 C 0.578773 4 C -0.077267 5 C -0.287104 6 C -0.121911 7 C -0.210825 8 C -0.547261 9 H 0.107373 10 H 0.100446 11 H 0.100814 12 H 0.100088 13 H 0.121849 14 H 0.088503 15 O -0.329392 16 C 0.100250 17 O -0.329392 18 C -0.309177 19 H 0.139846 20 H 0.142837 21 H 0.145431 22 C -0.309177 23 H 0.145431 24 H 0.139846 25 H 0.142837 26 C 0.578773 27 C -0.547261 28 C -0.210825 29 C -0.121911 30 C -0.287104 31 C -0.077267 32 H 0.121849 33 H 0.100088 34 H 0.100814 35 H 0.100446 36 H 0.107373 37 H 0.088503 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295356 2 C 0.295356 3 C 0.578773 4 C 0.044582 5 C -0.187016 6 C -0.021097 7 C -0.110379 8 C -0.439888 15 O -0.329392 16 C 0.100250 17 O -0.329392 18 C 0.118937 22 C 0.118937 26 C 0.578773 27 C -0.439888 28 C -0.110379 29 C -0.021097 30 C -0.187016 31 C 0.044582 Electronic spatial extent (au): = 5222.3179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.7026 Tot= 0.7026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.2425 YY= -111.1475 ZZ= -102.1237 XY= 8.2466 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4046 YY= -2.3096 ZZ= 6.7142 XY= 8.2466 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 21.7667 XYY= 0.0000 XXY= -0.0000 XXZ= 8.7239 XZZ= -0.0000 YZZ= -0.0000 YYZ= -21.9818 XYZ= 8.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -550.9256 YYYY= -3449.6481 ZZZZ= -2914.1954 XXXY= 11.5881 XXXZ= -0.0000 YYYX= 162.3250 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -719.0721 XXZZ= -610.2181 YYZZ= -1028.8881 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -18.1687 N-N= 1.409339635241D+03 E-N=-4.702153286793D+03 KE= 8.056740033705D+02 Symmetry A KE= 4.197811990019D+02 Symmetry B KE= 3.858928043686D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003351711 0.000030452 0.000421990 2 6 0.000398899 0.003328029 -0.000421990 3 6 0.002236063 0.000112513 0.000426089 4 6 0.000242541 0.002357098 0.000788627 5 6 -0.000694564 0.001250772 -0.000087413 6 6 -0.001534135 0.000009835 -0.000728626 7 6 -0.000804920 -0.001442767 -0.000323491 8 6 0.000340684 -0.002058076 0.000192413 9 1 0.001210118 -0.001741048 0.000525033 10 1 -0.000842913 -0.001993478 -0.000596991 11 1 -0.002080384 -0.000039194 -0.000913354 12 1 -0.001038332 0.001964678 -0.000274398 13 1 0.001520701 0.001443318 0.000319457 14 1 0.001466713 -0.002411272 -0.000331541 15 8 0.000308229 0.001175287 -0.000606652 16 6 -0.004809767 -0.004306902 -0.000000000 17 8 0.001202057 0.000177098 0.000606652 18 6 -0.000089269 0.000279197 0.000070950 19 1 0.000779026 0.001054185 -0.001833029 20 1 0.000263645 -0.001908569 -0.000747007 21 1 0.001475320 -0.000067459 0.001649290 22 6 0.000267685 -0.000119435 -0.000070950 23 1 0.000095211 0.001473789 -0.001649290 24 1 0.001133469 0.000658357 0.001833029 25 1 -0.001867994 0.000471956 0.000747007 26 6 0.000357760 0.002210123 -0.000426089 27 6 -0.002008121 0.000564971 -0.000192413 28 6 -0.001522542 -0.000641357 0.000323491 29 6 -0.000158953 -0.001525910 0.000728626 30 6 0.001166793 -0.000827915 0.000087413 31 6 0.002369474 -0.000018171 -0.000788627 32 1 0.001601814 0.001352735 -0.000319457 33 1 0.001838560 -0.001248115 0.000274398 34 1 -0.000267764 -0.002063453 0.000913354 35 1 -0.002074091 -0.000618551 0.000596991 36 1 -0.001597393 0.001394263 -0.000525033 37 1 -0.002235330 0.001723014 0.000331541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004809767 RMS 0.001372804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004215946 RMS 0.001252226 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.00415 0.00648 0.00648 0.00818 Eigenvalues --- 0.01336 0.01509 0.01509 0.02093 0.02093 Eigenvalues --- 0.02116 0.02116 0.02122 0.02122 0.02136 Eigenvalues --- 0.02136 0.02138 0.02138 0.02143 0.02143 Eigenvalues --- 0.02146 0.02146 0.02148 0.02148 0.04592 Eigenvalues --- 0.04621 0.04982 0.05000 0.05306 0.05680 Eigenvalues --- 0.05680 0.05719 0.05719 0.07572 0.08640 Eigenvalues --- 0.08696 0.09302 0.13907 0.14958 0.15996 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16213 0.19392 0.20316 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23470 0.23470 0.24980 Eigenvalues --- 0.24980 0.25780 0.29745 0.29745 0.31460 Eigenvalues --- 0.31460 0.33515 0.33515 0.34277 0.34277 Eigenvalues --- 0.34303 0.34303 0.34350 0.34350 0.35129 Eigenvalues --- 0.35129 0.35161 0.35161 0.35182 0.35182 Eigenvalues --- 0.35183 0.35183 0.35381 0.35381 0.36187 Eigenvalues --- 0.37917 0.40922 0.41201 0.41876 0.41876 Eigenvalues --- 0.41909 0.41909 0.45736 0.45736 0.45931 Eigenvalues --- 0.45931 0.46292 0.46292 0.46437 0.46437 RFO step: Lambda=-1.14592193D-03 EMin= 4.14782687D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05880278 RMS(Int)= 0.00100729 Iteration 2 RMS(Cart)= 0.00172001 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 ClnCor: largest displacement from symmetrization is 3.45D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93551 -0.00113 0.00000 -0.00629 -0.00630 2.92921 R2 2.69269 0.00070 0.00000 0.00125 0.00124 2.69394 R3 2.85142 -0.00160 0.00000 -0.00506 -0.00506 2.84636 R4 2.08157 -0.00278 0.00000 -0.00827 -0.00827 2.07329 R5 2.85142 -0.00160 0.00000 -0.00506 -0.00506 2.84636 R6 2.08157 -0.00278 0.00000 -0.00827 -0.00827 2.07329 R7 2.69269 0.00070 0.00000 0.00125 0.00124 2.69394 R8 2.64643 -0.00376 0.00000 -0.00822 -0.00821 2.63822 R9 2.64572 -0.00422 0.00000 -0.00924 -0.00923 2.63648 R10 2.63575 -0.00369 0.00000 -0.00788 -0.00788 2.62786 R11 2.05061 -0.00199 0.00000 -0.00560 -0.00560 2.04501 R12 2.63938 -0.00413 0.00000 -0.00890 -0.00891 2.63047 R13 2.05415 -0.00224 0.00000 -0.00635 -0.00635 2.04780 R14 2.63755 -0.00414 0.00000 -0.00892 -0.00892 2.62863 R15 2.05379 -0.00227 0.00000 -0.00644 -0.00644 2.04735 R16 2.63729 -0.00390 0.00000 -0.00842 -0.00842 2.62887 R17 2.05380 -0.00224 0.00000 -0.00635 -0.00635 2.04745 R18 2.05466 -0.00216 0.00000 -0.00613 -0.00613 2.04853 R19 2.70938 0.00038 0.00000 0.00217 0.00218 2.71156 R20 2.70938 0.00038 0.00000 0.00217 0.00218 2.71156 R21 2.88476 -0.00265 0.00000 -0.00888 -0.00888 2.87587 R22 2.88476 -0.00265 0.00000 -0.00888 -0.00888 2.87587 R23 2.06821 -0.00222 0.00000 -0.00645 -0.00645 2.06176 R24 2.06743 -0.00206 0.00000 -0.00597 -0.00597 2.06146 R25 2.06865 -0.00219 0.00000 -0.00638 -0.00638 2.06228 R26 2.06865 -0.00219 0.00000 -0.00638 -0.00638 2.06228 R27 2.06821 -0.00222 0.00000 -0.00645 -0.00645 2.06176 R28 2.06743 -0.00206 0.00000 -0.00597 -0.00597 2.06146 R29 2.64572 -0.00422 0.00000 -0.00924 -0.00923 2.63648 R30 2.64643 -0.00376 0.00000 -0.00822 -0.00821 2.63822 R31 2.63729 -0.00390 0.00000 -0.00842 -0.00842 2.62887 R32 2.05466 -0.00216 0.00000 -0.00613 -0.00613 2.04853 R33 2.63755 -0.00414 0.00000 -0.00892 -0.00892 2.62863 R34 2.05380 -0.00224 0.00000 -0.00635 -0.00635 2.04745 R35 2.63938 -0.00413 0.00000 -0.00890 -0.00891 2.63047 R36 2.05379 -0.00227 0.00000 -0.00644 -0.00644 2.04735 R37 2.63575 -0.00369 0.00000 -0.00788 -0.00788 2.62786 R38 2.05415 -0.00224 0.00000 -0.00635 -0.00635 2.04780 R39 2.05061 -0.00199 0.00000 -0.00560 -0.00560 2.04501 A1 1.77437 -0.00014 0.00000 -0.00302 -0.00303 1.77134 A2 2.01435 0.00019 0.00000 0.00367 0.00366 2.01802 A3 1.88881 0.00055 0.00000 0.00657 0.00657 1.89538 A4 1.93841 0.00026 0.00000 0.00310 0.00311 1.94153 A5 1.92713 -0.00033 0.00000 -0.00638 -0.00637 1.92076 A6 1.91593 -0.00051 0.00000 -0.00413 -0.00415 1.91178 A7 2.01435 0.00019 0.00000 0.00367 0.00366 2.01802 A8 1.88881 0.00055 0.00000 0.00657 0.00657 1.89538 A9 1.77437 -0.00014 0.00000 -0.00302 -0.00303 1.77134 A10 1.91593 -0.00051 0.00000 -0.00413 -0.00415 1.91178 A11 1.93841 0.00026 0.00000 0.00310 0.00311 1.94153 A12 1.92713 -0.00033 0.00000 -0.00638 -0.00637 1.92076 A13 2.11296 0.00109 0.00000 0.00448 0.00446 2.11742 A14 2.09155 -0.00074 0.00000 -0.00280 -0.00282 2.08873 A15 2.07802 -0.00035 0.00000 -0.00133 -0.00133 2.07669 A16 2.10101 0.00012 0.00000 0.00061 0.00061 2.10162 A17 2.07870 0.00059 0.00000 0.00378 0.00377 2.08247 A18 2.10323 -0.00070 0.00000 -0.00422 -0.00423 2.09900 A19 2.09910 0.00000 0.00000 0.00005 0.00006 2.09916 A20 2.08910 0.00009 0.00000 0.00055 0.00055 2.08964 A21 2.09497 -0.00009 0.00000 -0.00060 -0.00060 2.09438 A22 2.08820 -0.00010 0.00000 -0.00049 -0.00049 2.08771 A23 2.09758 0.00004 0.00000 0.00020 0.00020 2.09777 A24 2.09739 0.00005 0.00000 0.00028 0.00028 2.09767 A25 2.09571 0.00006 0.00000 0.00014 0.00014 2.09585 A26 2.09745 -0.00012 0.00000 -0.00058 -0.00058 2.09686 A27 2.09000 0.00005 0.00000 0.00045 0.00045 2.09045 A28 2.10429 0.00025 0.00000 0.00099 0.00099 2.10528 A29 2.08694 0.00013 0.00000 0.00107 0.00107 2.08800 A30 2.09196 -0.00038 0.00000 -0.00206 -0.00207 2.08989 A31 1.89529 0.00083 0.00000 0.00466 0.00465 1.89994 A32 1.85610 -0.00134 0.00000 -0.00994 -0.00993 1.84617 A33 1.92839 0.00055 0.00000 0.00258 0.00258 1.93097 A34 1.88769 0.00050 0.00000 0.00236 0.00236 1.89005 A35 1.88769 0.00050 0.00000 0.00236 0.00236 1.89005 A36 1.92839 0.00055 0.00000 0.00258 0.00258 1.93097 A37 1.97227 -0.00080 0.00000 -0.00055 -0.00056 1.97171 A38 1.89529 0.00083 0.00000 0.00466 0.00465 1.89994 A39 1.92570 -0.00036 0.00000 -0.00269 -0.00270 1.92300 A40 1.92043 -0.00008 0.00000 0.00038 0.00038 1.92081 A41 1.92463 -0.00018 0.00000 -0.00155 -0.00156 1.92308 A42 1.89776 0.00032 0.00000 0.00284 0.00284 1.90060 A43 1.89921 0.00008 0.00000 -0.00118 -0.00119 1.89803 A44 1.89553 0.00023 0.00000 0.00233 0.00233 1.89786 A45 1.92463 -0.00018 0.00000 -0.00155 -0.00156 1.92308 A46 1.92570 -0.00036 0.00000 -0.00269 -0.00270 1.92300 A47 1.92043 -0.00008 0.00000 0.00038 0.00038 1.92081 A48 1.89921 0.00008 0.00000 -0.00118 -0.00119 1.89803 A49 1.89553 0.00023 0.00000 0.00233 0.00233 1.89786 A50 1.89776 0.00032 0.00000 0.00284 0.00284 1.90060 A51 2.09155 -0.00074 0.00000 -0.00280 -0.00282 2.08873 A52 2.11296 0.00109 0.00000 0.00448 0.00446 2.11742 A53 2.07802 -0.00035 0.00000 -0.00133 -0.00133 2.07669 A54 2.10429 0.00025 0.00000 0.00099 0.00099 2.10528 A55 2.08694 0.00013 0.00000 0.00107 0.00107 2.08800 A56 2.09196 -0.00038 0.00000 -0.00206 -0.00207 2.08989 A57 2.09571 0.00006 0.00000 0.00014 0.00014 2.09585 A58 2.09000 0.00005 0.00000 0.00045 0.00045 2.09045 A59 2.09745 -0.00012 0.00000 -0.00058 -0.00058 2.09686 A60 2.08820 -0.00010 0.00000 -0.00049 -0.00049 2.08771 A61 2.09739 0.00005 0.00000 0.00028 0.00028 2.09767 A62 2.09758 0.00004 0.00000 0.00020 0.00020 2.09777 A63 2.09910 0.00000 0.00000 0.00005 0.00006 2.09916 A64 2.09497 -0.00009 0.00000 -0.00060 -0.00060 2.09438 A65 2.08910 0.00009 0.00000 0.00055 0.00055 2.08964 A66 2.10101 0.00012 0.00000 0.00061 0.00061 2.10162 A67 2.07870 0.00059 0.00000 0.00378 0.00377 2.08247 A68 2.10323 -0.00070 0.00000 -0.00422 -0.00423 2.09900 D1 2.72315 0.00005 0.00000 0.01092 0.01090 2.73405 D2 -1.40599 -0.00005 0.00000 0.01326 0.01326 -1.39273 D3 0.62370 -0.00027 0.00000 0.00727 0.00724 0.63094 D4 -1.46059 0.00038 0.00000 0.01458 0.01456 -1.44603 D5 0.69346 0.00028 0.00000 0.01692 0.01692 0.71038 D6 2.72315 0.00005 0.00000 0.01092 0.01090 2.73405 D7 0.69346 0.00028 0.00000 0.01692 0.01692 0.71038 D8 2.84751 0.00018 0.00000 0.01926 0.01928 2.86679 D9 -1.40599 -0.00005 0.00000 0.01326 0.01326 -1.39273 D10 -0.51658 -0.00019 0.00000 -0.00847 -0.00848 -0.52507 D11 -2.66864 -0.00045 0.00000 -0.01256 -0.01256 -2.68121 D12 1.48492 0.00024 0.00000 -0.00505 -0.00505 1.47987 D13 1.64663 0.00057 0.00000 0.05683 0.05683 1.70346 D14 -1.45579 0.00040 0.00000 0.04612 0.04612 -1.40968 D15 -2.62918 0.00070 0.00000 0.05752 0.05752 -2.57166 D16 0.55158 0.00053 0.00000 0.04681 0.04681 0.59839 D17 -0.49304 0.00010 0.00000 0.04871 0.04872 -0.44432 D18 2.68772 -0.00006 0.00000 0.03801 0.03801 2.72573 D19 -1.45579 0.00040 0.00000 0.04612 0.04612 -1.40968 D20 1.64663 0.00057 0.00000 0.05683 0.05683 1.70346 D21 2.68772 -0.00006 0.00000 0.03801 0.03801 2.72573 D22 -0.49304 0.00010 0.00000 0.04871 0.04872 -0.44432 D23 0.55158 0.00053 0.00000 0.04681 0.04681 0.59839 D24 -2.62918 0.00070 0.00000 0.05752 0.05752 -2.57166 D25 -0.51658 -0.00019 0.00000 -0.00847 -0.00848 -0.52507 D26 -2.66864 -0.00045 0.00000 -0.01256 -0.01256 -2.68121 D27 1.48492 0.00024 0.00000 -0.00505 -0.00505 1.47987 D28 3.09925 0.00010 0.00000 0.00651 0.00653 3.10578 D29 -0.06602 0.00028 0.00000 0.01525 0.01528 -0.05074 D30 -0.00347 -0.00006 0.00000 -0.00408 -0.00408 -0.00755 D31 3.11444 0.00013 0.00000 0.00466 0.00468 3.11912 D32 -3.09350 -0.00016 0.00000 -0.00788 -0.00785 -3.10135 D33 0.04757 -0.00004 0.00000 -0.00281 -0.00278 0.04479 D34 0.00971 0.00003 0.00000 0.00274 0.00274 0.01245 D35 -3.13240 0.00015 0.00000 0.00781 0.00781 -3.12459 D36 -0.00423 0.00004 0.00000 0.00225 0.00225 -0.00198 D37 3.13268 0.00008 0.00000 0.00364 0.00363 3.13631 D38 -3.12180 -0.00017 0.00000 -0.00672 -0.00669 -3.12850 D39 0.01511 -0.00013 0.00000 -0.00534 -0.00532 0.00979 D40 0.00574 0.00002 0.00000 0.00097 0.00097 0.00671 D41 3.13968 -0.00000 0.00000 -0.00018 -0.00018 3.13949 D42 -3.13115 -0.00002 0.00000 -0.00043 -0.00042 -3.13157 D43 0.00278 -0.00004 0.00000 -0.00157 -0.00157 0.00121 D44 0.00048 -0.00005 0.00000 -0.00231 -0.00231 -0.00183 D45 3.13331 -0.00004 0.00000 -0.00211 -0.00211 3.13119 D46 -3.13346 -0.00003 0.00000 -0.00116 -0.00116 -3.13462 D47 -0.00063 -0.00002 0.00000 -0.00097 -0.00096 -0.00159 D48 -0.00827 0.00002 0.00000 0.00043 0.00043 -0.00783 D49 3.13385 -0.00010 0.00000 -0.00466 -0.00464 3.12921 D50 -3.14114 0.00001 0.00000 0.00025 0.00024 -3.14089 D51 0.00098 -0.00011 0.00000 -0.00484 -0.00483 -0.00385 D52 0.21624 -0.00003 0.00000 0.00313 0.00313 0.21937 D53 -1.82835 -0.00015 0.00000 0.00464 0.00464 -1.82371 D54 2.28776 0.00016 0.00000 0.00206 0.00206 2.28982 D55 0.21624 -0.00003 0.00000 0.00313 0.00313 0.21937 D56 2.28776 0.00016 0.00000 0.00206 0.00206 2.28982 D57 -1.82835 -0.00015 0.00000 0.00464 0.00464 -1.82371 D58 -1.13287 -0.00062 0.00000 -0.00688 -0.00688 -1.13975 D59 0.96117 -0.00050 0.00000 -0.00483 -0.00483 0.95634 D60 3.05177 -0.00038 0.00000 -0.00268 -0.00268 3.04909 D61 3.12533 0.00039 0.00000 0.00226 0.00226 3.12759 D62 -1.06382 0.00051 0.00000 0.00432 0.00432 -1.05950 D63 1.02679 0.00064 0.00000 0.00646 0.00646 1.03325 D64 0.98480 -0.00014 0.00000 -0.00234 -0.00234 0.98246 D65 3.07885 -0.00002 0.00000 -0.00029 -0.00029 3.07856 D66 -1.11374 0.00011 0.00000 0.00186 0.00185 -1.11188 D67 1.02679 0.00064 0.00000 0.00646 0.00646 1.03325 D68 3.12533 0.00039 0.00000 0.00226 0.00226 3.12759 D69 -1.06382 0.00051 0.00000 0.00432 0.00432 -1.05950 D70 3.05177 -0.00038 0.00000 -0.00268 -0.00268 3.04909 D71 -1.13287 -0.00062 0.00000 -0.00688 -0.00688 -1.13975 D72 0.96117 -0.00050 0.00000 -0.00483 -0.00483 0.95634 D73 -1.11374 0.00011 0.00000 0.00186 0.00185 -1.11188 D74 0.98480 -0.00014 0.00000 -0.00234 -0.00234 0.98246 D75 3.07885 -0.00002 0.00000 -0.00029 -0.00029 3.07856 D76 -3.09350 -0.00016 0.00000 -0.00788 -0.00785 -3.10135 D77 0.04757 -0.00004 0.00000 -0.00281 -0.00278 0.04479 D78 0.00971 0.00003 0.00000 0.00274 0.00274 0.01245 D79 -3.13240 0.00015 0.00000 0.00781 0.00781 -3.12459 D80 3.09925 0.00010 0.00000 0.00651 0.00653 3.10578 D81 -0.06602 0.00028 0.00000 0.01525 0.01528 -0.05074 D82 -0.00347 -0.00006 0.00000 -0.00408 -0.00408 -0.00755 D83 3.11444 0.00013 0.00000 0.00466 0.00468 3.11912 D84 -0.00827 0.00002 0.00000 0.00043 0.00043 -0.00783 D85 -3.14114 0.00001 0.00000 0.00025 0.00024 -3.14089 D86 3.13385 -0.00010 0.00000 -0.00466 -0.00464 3.12921 D87 0.00098 -0.00011 0.00000 -0.00484 -0.00483 -0.00385 D88 0.00048 -0.00005 0.00000 -0.00231 -0.00231 -0.00183 D89 -3.13346 -0.00003 0.00000 -0.00116 -0.00116 -3.13462 D90 3.13331 -0.00004 0.00000 -0.00211 -0.00211 3.13119 D91 -0.00063 -0.00002 0.00000 -0.00097 -0.00096 -0.00159 D92 0.00574 0.00002 0.00000 0.00097 0.00097 0.00671 D93 -3.13115 -0.00002 0.00000 -0.00043 -0.00042 -3.13157 D94 3.13968 -0.00000 0.00000 -0.00018 -0.00018 3.13949 D95 0.00278 -0.00004 0.00000 -0.00157 -0.00157 0.00121 D96 -0.00423 0.00004 0.00000 0.00225 0.00225 -0.00198 D97 -3.12180 -0.00017 0.00000 -0.00672 -0.00669 -3.12850 D98 3.13268 0.00008 0.00000 0.00364 0.00363 3.13631 D99 0.01511 -0.00013 0.00000 -0.00534 -0.00532 0.00979 Item Value Threshold Converged? Maximum Force 0.004216 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.231168 0.001800 NO RMS Displacement 0.058627 0.001200 NO Predicted change in Energy=-5.934102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002938 0.000577 0.001671 2 6 0 0.000250 -0.002984 1.551735 3 6 0 1.359648 0.005413 2.200347 4 6 0 2.105557 -1.166712 2.337446 5 6 0 3.376406 -1.130582 2.900848 6 6 0 3.918787 0.076703 3.332021 7 6 0 3.178850 1.247568 3.203668 8 6 0 1.905255 1.209921 2.645276 9 1 0 1.328882 2.123916 2.558464 10 1 0 3.588875 2.190471 3.545288 11 1 0 4.908236 0.103083 3.772562 12 1 0 3.943683 -2.047836 3.006411 13 1 0 1.679167 -2.107071 2.013389 14 1 0 -0.580058 0.858585 1.904802 15 8 0 -0.699399 -1.212469 1.834376 16 6 0 -1.635694 -1.464680 0.776703 17 8 0 -1.282035 -0.561805 -0.280970 18 6 0 -3.053090 -1.141424 1.226713 19 1 0 -3.359357 -1.821237 2.023218 20 1 0 -3.103207 -0.116885 1.597958 21 1 0 -3.746618 -1.245675 0.390587 22 6 0 -1.470288 -2.909031 0.326693 23 1 0 -1.650183 -3.586886 1.162818 24 1 0 -2.179661 -3.138672 -0.469813 25 1 0 -0.457476 -3.071525 -0.044552 26 6 0 0.154918 1.350804 -0.646941 27 6 0 1.412127 1.760626 -1.091870 28 6 0 1.589620 3.022354 -1.650262 29 6 0 0.507238 3.886578 -1.778615 30 6 0 -0.752376 3.480268 -1.347442 31 6 0 -0.928058 2.221102 -0.784041 32 1 0 -1.909608 1.900722 -0.459983 33 1 0 -1.601673 4.144986 -1.453006 34 1 0 0.642281 4.867122 -2.219156 35 1 0 2.571899 3.326187 -1.991882 36 1 0 2.257186 1.087225 -1.005058 37 1 0 0.789580 -0.670969 -0.351396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550072 0.000000 3 C 2.586666 1.506231 0.000000 4 C 3.356213 2.530597 1.396085 0.000000 5 C 4.593987 3.806575 2.418367 1.390605 0.000000 6 C 5.145577 4.304730 2.799100 2.413102 1.391986 7 C 4.683113 3.794240 2.420558 2.780476 2.405479 8 C 3.477407 2.509186 1.395166 2.404842 2.776249 9 H 3.580434 2.702308 2.148779 3.388260 3.860226 10 H 5.500362 4.654430 3.398941 3.863909 3.389667 11 H 6.192718 5.388102 3.882509 3.395135 2.151353 12 H 5.366589 4.674202 3.397470 2.145367 1.083652 13 H 3.364322 2.731129 2.144675 1.082172 2.149822 14 H 2.165907 1.097139 2.139558 3.391392 4.538998 15 O 2.305504 1.425570 2.420092 2.850080 4.213817 16 C 2.326702 2.326702 3.627673 4.064685 5.453875 17 O 1.425570 2.305504 3.668401 4.324095 5.669969 18 C 3.479701 3.274839 4.662130 5.276932 6.643889 19 H 4.321020 3.849065 5.063303 5.512933 6.827718 20 H 3.489068 3.105890 4.504986 5.364718 6.686590 21 H 3.964788 4.114799 5.560073 6.168019 7.553286 22 C 3.274839 3.479701 4.473600 4.457070 5.768847 23 H 4.114799 3.964788 4.800017 4.619803 5.858393 24 H 3.849065 4.321020 5.435231 5.489301 6.801739 25 H 3.105890 3.489068 4.220078 3.983889 5.209730 26 C 1.506231 2.586666 3.371721 4.364568 5.396487 27 C 2.509186 3.477407 3.731249 4.561838 5.306531 28 C 3.794240 4.683113 4.897143 5.806572 6.414989 29 C 4.304730 5.145577 5.623361 6.710613 7.436491 30 C 3.806575 4.593987 5.396487 6.583358 7.506980 31 C 2.530597 3.356213 4.364568 5.515776 6.583358 32 H 2.731129 3.364322 4.621427 5.775493 6.958874 33 H 4.674202 5.366589 6.265180 7.505013 8.459842 34 H 5.388102 6.192718 6.609300 7.701361 8.346397 35 H 4.654430 5.500362 5.483783 6.256733 6.666996 36 H 2.702308 3.580434 3.500074 4.034298 4.628977 37 H 1.097139 2.165907 2.700715 3.034375 4.180910 6 7 8 9 10 6 C 0.000000 7 C 1.391010 0.000000 8 C 2.410418 1.391137 0.000000 9 H 3.390735 2.146312 1.084034 0.000000 10 H 2.149963 1.083462 2.146177 2.466945 0.000000 11 H 1.083411 2.150410 3.393193 4.285974 2.479830 12 H 2.149489 3.388741 3.859868 4.943820 4.287135 13 H 3.394637 3.862566 3.384203 4.280311 4.945965 14 H 4.784130 3.995967 2.616968 2.381678 4.673876 15 O 5.023201 4.792448 3.648254 3.971107 5.735548 16 C 6.305376 6.035419 4.814912 4.984116 6.951353 17 O 6.364743 5.942730 4.675548 4.700253 6.777982 18 C 7.383985 6.960798 5.668009 5.624739 7.784151 19 H 7.634562 7.318414 6.106637 6.150635 8.166298 20 H 7.235527 6.626030 5.286017 5.058376 7.341658 21 H 8.316199 7.879835 6.561802 6.466416 8.693026 22 C 6.854833 6.867954 5.808260 6.176303 7.871430 23 H 7.010047 7.131380 6.152087 6.590593 8.154860 24 H 7.872970 7.838827 6.730570 7.012501 8.820250 25 H 6.361153 6.513706 5.581080 6.079423 7.546424 26 C 5.623361 4.897143 3.731249 3.500074 5.483783 27 C 5.356282 4.672920 3.809555 3.669311 5.140645 28 C 6.238993 5.407047 4.672920 4.311444 5.628747 29 C 7.229967 6.238993 5.356282 4.753139 6.381003 30 C 7.436491 6.414989 5.306531 4.628977 6.666996 31 C 6.710613 5.806572 4.561838 4.034298 6.256733 32 H 7.188639 6.304074 4.967194 4.432680 6.808778 33 H 8.361991 7.275510 6.140771 5.363279 7.466248 34 H 8.031138 6.995883 6.215539 5.551779 7.005404 35 H 6.381003 5.628747 5.140645 4.867874 5.743199 36 H 4.753139 4.311444 3.669311 3.825594 4.867874 37 H 4.890656 4.693387 3.709787 4.070567 5.586415 11 12 13 14 15 11 H 0.000000 12 H 2.478669 0.000000 13 H 4.290263 2.473386 0.000000 14 H 5.846424 5.488630 3.729746 0.000000 15 O 6.077237 4.861041 2.547535 2.075684 0.000000 16 C 7.365872 6.036647 3.595880 2.790078 1.434897 17 O 7.429176 6.350063 4.052240 2.699608 2.288562 18 C 8.450613 7.276245 4.893423 3.252035 2.431905 19 H 8.666966 7.372409 5.046635 3.862638 2.735258 20 H 8.304246 7.441167 5.196587 2.722494 2.652261 21 H 9.389537 8.162520 5.728406 4.092415 3.372117 22 C 7.850631 6.101937 3.661577 4.180654 2.397019 23 H 7.964891 6.087598 3.741376 4.632270 2.644397 24 H 8.873838 7.125265 4.703301 4.916868 3.348241 25 H 7.310223 5.452203 3.119381 4.388710 2.654240 26 C 6.609300 6.265180 4.621427 2.700715 3.668401 27 C 6.215539 6.140771 4.967194 3.709787 4.675548 28 C 6.995883 7.275510 6.304074 4.693387 5.942730 29 C 8.031138 8.361991 7.188639 4.890656 6.364743 30 C 8.346397 8.459842 6.958874 4.180910 5.669969 31 C 7.701361 7.505013 5.775493 3.034375 4.324095 32 H 8.223681 7.865622 5.921088 2.906194 4.052240 33 H 9.274829 9.433367 7.865622 4.808222 6.350063 34 H 8.763283 9.274829 8.223681 5.879584 7.429176 35 H 7.005404 7.466248 6.808778 5.586415 6.777982 36 H 5.551779 5.363279 4.432680 4.070567 4.700253 37 H 5.879584 4.808222 2.906194 3.050553 2.699608 16 17 18 19 20 16 C 0.000000 17 O 1.434897 0.000000 18 C 1.521846 2.397019 0.000000 19 H 2.156838 3.348241 1.091039 0.000000 20 H 2.155135 2.654240 1.090878 1.775184 0.000000 21 H 2.157094 2.644397 1.091309 1.773902 1.773665 22 C 1.521846 2.431905 2.537663 2.762259 3.475431 23 H 2.157094 3.372117 2.820021 2.603667 3.787022 24 H 2.156838 2.735258 2.762259 3.056554 3.776216 25 H 2.155135 2.652261 3.475431 3.776216 4.292742 26 C 3.627673 2.420092 4.473600 5.435231 4.220078 27 C 4.814912 3.648254 5.808260 6.730570 5.581080 28 C 6.035419 4.792448 6.867954 7.838827 6.513706 29 C 6.305376 5.023201 6.854833 7.872970 6.361153 30 C 5.453875 4.213817 5.768847 6.801739 5.209730 31 C 4.064685 2.850080 4.457070 5.489301 3.983889 32 H 3.595880 2.547535 3.661577 4.703301 3.119381 33 H 6.036647 4.861041 6.101937 7.125265 5.452203 34 H 7.365872 6.077237 7.850631 8.873838 7.310223 35 H 6.951353 5.735548 7.871430 8.820250 7.546424 36 H 4.984116 3.971107 6.176303 7.012501 6.079423 37 H 2.790078 2.075684 4.180654 4.916868 4.388710 21 22 23 24 25 21 H 0.000000 22 C 2.820021 0.000000 23 H 3.236148 1.091309 0.000000 24 H 2.603667 1.091039 1.773902 0.000000 25 H 3.787022 1.090878 1.773665 1.775184 0.000000 26 C 4.800017 4.662130 5.560073 5.063303 4.504986 27 C 6.152087 5.668009 6.561802 6.106637 5.286017 28 C 7.131380 6.960798 7.879835 7.318414 6.626030 29 C 7.010047 7.383985 8.316199 7.634562 7.235527 30 C 5.858393 6.643889 7.553286 6.827718 6.686590 31 C 4.619803 5.276932 6.168019 5.512933 5.364718 32 H 3.741376 4.893423 5.728406 5.046635 5.196587 33 H 6.087598 7.276245 8.162520 7.372409 7.441167 34 H 7.964891 8.450613 9.389537 8.666966 8.304246 35 H 8.154860 7.784151 8.693026 8.166298 7.341658 36 H 6.590593 5.624739 6.466416 6.150635 5.058376 37 H 4.632270 3.252035 4.092415 3.862638 2.722494 26 27 28 29 30 26 C 0.000000 27 C 1.395166 0.000000 28 C 2.420558 1.391137 0.000000 29 C 2.799100 2.410418 1.391010 0.000000 30 C 2.418367 2.776249 2.405479 1.391986 0.000000 31 C 1.396085 2.404842 2.780476 2.413102 1.390605 32 H 2.144675 3.384203 3.862566 3.394637 2.149822 33 H 3.397470 3.859868 3.388741 2.149489 1.083652 34 H 3.882509 3.393193 2.150410 1.083411 2.151353 35 H 3.398941 2.146177 1.083462 2.149963 3.389667 36 H 2.148779 1.084034 2.146312 3.390735 3.860226 37 H 2.139558 2.616968 3.995967 4.784130 4.538998 31 32 33 34 35 31 C 0.000000 32 H 1.082172 0.000000 33 H 2.145367 2.473386 0.000000 34 H 3.395135 4.290263 2.478669 0.000000 35 H 3.863909 4.945965 4.287135 2.479830 0.000000 36 H 3.388260 4.280311 4.943820 4.285974 2.466945 37 H 3.391392 3.729746 5.488630 5.846424 4.673876 36 37 36 H 0.000000 37 H 2.381678 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637631 -0.440576 0.567038 2 6 0 -0.637631 0.440576 0.567038 3 6 0 -0.662727 1.550135 -0.451284 4 6 0 0.000000 2.757888 -0.225058 5 6 0 0.000035 3.753490 -1.195913 6 6 0 -0.659679 3.554283 -2.405343 7 6 0 -1.326831 2.355538 -2.635178 8 6 0 -1.331393 1.362193 -1.661264 9 1 0 -1.862751 0.434685 -1.841596 10 1 0 -1.851217 2.195241 -3.569638 11 1 0 -0.660473 4.331577 -3.160058 12 1 0 0.513872 4.688607 -1.006632 13 1 0 0.502655 2.917560 0.719897 14 1 0 -1.511033 -0.207959 0.424611 15 8 0 -0.624872 0.958600 1.895096 16 6 0 -0.000000 0.000000 2.760862 17 8 0 0.624872 -0.958600 1.895096 18 6 0 -1.042394 -0.723428 3.601149 19 1 0 -1.528095 -0.023569 4.282808 20 1 0 -1.799334 -1.170174 2.955026 21 1 0 -0.570910 -1.514010 4.187357 22 6 0 1.042394 0.723428 3.601149 23 1 0 0.570910 1.514010 4.187357 24 1 0 1.528095 0.023569 4.282808 25 1 0 1.799334 1.170174 2.955026 26 6 0 0.662727 -1.550135 -0.451284 27 6 0 1.331393 -1.362193 -1.661264 28 6 0 1.326831 -2.355538 -2.635178 29 6 0 0.659679 -3.554283 -2.405343 30 6 0 -0.000035 -3.753490 -1.195913 31 6 0 -0.000000 -2.757888 -0.225058 32 1 0 -0.502655 -2.917560 0.719897 33 1 0 -0.513872 -4.688607 -1.006632 34 1 0 0.660473 -4.331577 -3.160058 35 1 0 1.851217 -2.195241 -3.569638 36 1 0 1.862751 -0.434685 -1.841596 37 1 0 1.511033 0.207959 0.424611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4110565 0.3586499 0.2153864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1410.7955408205 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.52D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.97D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996203 0.000000 0.000000 -0.087063 Ang= -9.99 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21386700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 648. Iteration 1 A*A^-1 deviation from orthogonality is 7.21D-15 for 2383 203. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 648. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2408 214. Error on total polarization charges = 0.01738 SCF Done: E(RB3LYP) = -809.338299431 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000732996 -0.000146064 0.001188649 2 6 -0.000064560 0.000744614 -0.001188649 3 6 -0.000547948 -0.000204369 0.000109418 4 6 -0.000071651 0.000344348 -0.000472139 5 6 0.000016611 -0.000522910 -0.000092969 6 6 0.000211396 0.000168471 0.000208740 7 6 0.000237400 0.000326976 0.000113473 8 6 -0.000343478 -0.000089341 0.000193973 9 1 -0.000030369 0.000152459 -0.000040166 10 1 0.000057361 0.000082752 0.000008885 11 1 0.000086191 -0.000004193 0.000031945 12 1 0.000019344 -0.000089284 0.000025944 13 1 0.000126401 -0.000316065 -0.000026696 14 1 0.000315037 0.000059602 -0.000348994 15 8 0.000386714 -0.000876855 0.001337129 16 6 -0.000608867 -0.000545209 -0.000000000 17 8 -0.000829004 0.000480807 -0.001337129 18 6 0.000367059 0.000341036 -0.000043092 19 1 0.000007807 -0.000073826 -0.000054458 20 1 -0.000110502 -0.000099430 -0.000028618 21 1 -0.000006353 -0.000064509 -0.000013697 22 6 0.000379337 0.000327324 0.000043092 23 1 -0.000064816 0.000000781 0.000013697 24 1 -0.000072519 0.000015879 0.000054458 25 1 -0.000110980 -0.000098896 0.000028618 26 6 -0.000263395 -0.000522147 -0.000109418 27 6 -0.000126576 -0.000331568 -0.000193973 28 6 0.000351102 0.000199998 -0.000113473 29 6 0.000190699 0.000191585 -0.000208740 30 6 -0.000517911 0.000074022 0.000092969 31 6 0.000334379 -0.000109089 0.000472139 32 1 -0.000300245 0.000160396 0.000026696 33 1 -0.000086615 0.000029046 -0.000025944 34 1 0.000005312 0.000086129 -0.000031945 35 1 0.000088558 0.000047911 -0.000008885 36 1 0.000148194 -0.000046952 0.000040166 37 1 0.000093890 0.000306571 0.000348994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337129 RMS 0.000358538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787209 RMS 0.000187912 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.15D-04 DEPred=-5.93D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6739D-01 Trust test= 1.04D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00415 0.00538 0.00648 0.00831 Eigenvalues --- 0.01338 0.01506 0.01516 0.02089 0.02093 Eigenvalues --- 0.02115 0.02120 0.02122 0.02124 0.02136 Eigenvalues --- 0.02136 0.02138 0.02138 0.02143 0.02145 Eigenvalues --- 0.02146 0.02146 0.02148 0.02148 0.04583 Eigenvalues --- 0.04587 0.04953 0.04966 0.05295 0.05690 Eigenvalues --- 0.05707 0.05719 0.05720 0.07613 0.08665 Eigenvalues --- 0.08750 0.09429 0.13869 0.14891 0.15864 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16211 0.19706 0.20358 0.21999 0.22000 Eigenvalues --- 0.22000 0.22001 0.23446 0.23473 0.24974 Eigenvalues --- 0.24990 0.25552 0.29588 0.29745 0.31384 Eigenvalues --- 0.31460 0.33358 0.33515 0.34277 0.34288 Eigenvalues --- 0.34302 0.34303 0.34336 0.34350 0.35129 Eigenvalues --- 0.35139 0.35161 0.35168 0.35182 0.35183 Eigenvalues --- 0.35183 0.35271 0.35381 0.35674 0.36448 Eigenvalues --- 0.37882 0.40925 0.40943 0.41854 0.41855 Eigenvalues --- 0.41883 0.41886 0.45736 0.45736 0.45931 Eigenvalues --- 0.46251 0.46291 0.46292 0.46438 0.51395 RFO step: Lambda=-1.41602314D-04 EMin= 4.14780743D-03 Quartic linear search produced a step of 0.10262. Iteration 1 RMS(Cart)= 0.03911656 RMS(Int)= 0.00046972 Iteration 2 RMS(Cart)= 0.00078195 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 2.44D-09 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92921 -0.00079 -0.00065 -0.00338 -0.00403 2.92518 R2 2.69394 0.00066 0.00013 0.00176 0.00189 2.69583 R3 2.84636 -0.00019 -0.00052 -0.00066 -0.00118 2.84518 R4 2.07329 -0.00023 -0.00085 -0.00075 -0.00160 2.07169 R5 2.84636 -0.00019 -0.00052 -0.00066 -0.00118 2.84518 R6 2.07329 -0.00023 -0.00085 -0.00075 -0.00160 2.07169 R7 2.69394 0.00066 0.00013 0.00176 0.00189 2.69583 R8 2.63822 0.00021 -0.00084 0.00049 -0.00036 2.63786 R9 2.63648 0.00028 -0.00095 0.00068 -0.00027 2.63621 R10 2.62786 0.00023 -0.00081 0.00055 -0.00026 2.62760 R11 2.04501 0.00023 -0.00057 0.00073 0.00016 2.04516 R12 2.63047 0.00052 -0.00091 0.00126 0.00035 2.63082 R13 2.04780 0.00009 -0.00065 0.00028 -0.00037 2.04744 R14 2.62863 0.00032 -0.00092 0.00079 -0.00013 2.62850 R15 2.04735 0.00009 -0.00066 0.00029 -0.00037 2.04698 R16 2.62887 0.00046 -0.00086 0.00111 0.00025 2.62912 R17 2.04745 0.00010 -0.00065 0.00031 -0.00034 2.04711 R18 2.04853 0.00015 -0.00063 0.00047 -0.00016 2.04837 R19 2.71156 0.00074 0.00022 0.00205 0.00228 2.71384 R20 2.71156 0.00074 0.00022 0.00205 0.00228 2.71384 R21 2.87587 -0.00026 -0.00091 -0.00095 -0.00186 2.87401 R22 2.87587 -0.00026 -0.00091 -0.00095 -0.00186 2.87401 R23 2.06176 0.00000 -0.00066 0.00002 -0.00064 2.06112 R24 2.06146 -0.00010 -0.00061 -0.00031 -0.00092 2.06054 R25 2.06228 0.00002 -0.00065 0.00008 -0.00058 2.06170 R26 2.06228 0.00002 -0.00065 0.00008 -0.00058 2.06170 R27 2.06176 0.00000 -0.00066 0.00002 -0.00064 2.06112 R28 2.06146 -0.00010 -0.00061 -0.00031 -0.00092 2.06054 R29 2.63648 0.00028 -0.00095 0.00068 -0.00027 2.63621 R30 2.63822 0.00021 -0.00084 0.00049 -0.00036 2.63786 R31 2.62887 0.00046 -0.00086 0.00111 0.00025 2.62912 R32 2.04853 0.00015 -0.00063 0.00047 -0.00016 2.04837 R33 2.62863 0.00032 -0.00092 0.00079 -0.00013 2.62850 R34 2.04745 0.00010 -0.00065 0.00031 -0.00034 2.04711 R35 2.63047 0.00052 -0.00091 0.00126 0.00035 2.63082 R36 2.04735 0.00009 -0.00066 0.00029 -0.00037 2.04698 R37 2.62786 0.00023 -0.00081 0.00055 -0.00026 2.62760 R38 2.04780 0.00009 -0.00065 0.00028 -0.00037 2.04744 R39 2.04501 0.00023 -0.00057 0.00073 0.00016 2.04516 A1 1.77134 0.00032 -0.00031 0.00120 0.00089 1.77223 A2 2.01802 0.00007 0.00038 0.00072 0.00110 2.01911 A3 1.89538 -0.00013 0.00067 -0.00092 -0.00024 1.89514 A4 1.94153 -0.00037 0.00032 -0.00225 -0.00193 1.93960 A5 1.92076 0.00009 -0.00065 0.00188 0.00122 1.92198 A6 1.91178 0.00004 -0.00043 -0.00041 -0.00083 1.91094 A7 2.01802 0.00007 0.00038 0.00072 0.00110 2.01911 A8 1.89538 -0.00013 0.00067 -0.00092 -0.00024 1.89514 A9 1.77134 0.00032 -0.00031 0.00120 0.00089 1.77223 A10 1.91178 0.00004 -0.00043 -0.00041 -0.00083 1.91094 A11 1.94153 -0.00037 0.00032 -0.00225 -0.00193 1.93960 A12 1.92076 0.00009 -0.00065 0.00188 0.00122 1.92198 A13 2.11742 -0.00001 0.00046 -0.00004 0.00041 2.11784 A14 2.08873 0.00004 -0.00029 0.00022 -0.00007 2.08866 A15 2.07669 -0.00003 -0.00014 -0.00023 -0.00037 2.07631 A16 2.10162 0.00009 0.00006 0.00035 0.00041 2.10203 A17 2.08247 0.00021 0.00039 0.00155 0.00194 2.08440 A18 2.09900 -0.00030 -0.00043 -0.00192 -0.00236 2.09664 A19 2.09916 -0.00003 0.00001 -0.00015 -0.00014 2.09902 A20 2.08964 -0.00001 0.00006 -0.00007 -0.00001 2.08963 A21 2.09438 0.00004 -0.00006 0.00022 0.00016 2.09453 A22 2.08771 -0.00001 -0.00005 0.00004 -0.00001 2.08770 A23 2.09777 -0.00000 0.00002 -0.00006 -0.00004 2.09774 A24 2.09767 0.00001 0.00003 0.00003 0.00006 2.09773 A25 2.09585 -0.00008 0.00001 -0.00032 -0.00031 2.09553 A26 2.09686 0.00003 -0.00006 0.00008 0.00002 2.09689 A27 2.09045 0.00005 0.00005 0.00024 0.00029 2.09073 A28 2.10528 0.00007 0.00010 0.00034 0.00044 2.10572 A29 2.08800 0.00001 0.00011 0.00010 0.00021 2.08822 A30 2.08989 -0.00007 -0.00021 -0.00044 -0.00065 2.08924 A31 1.89994 -0.00045 0.00048 -0.00267 -0.00219 1.89775 A32 1.84617 0.00017 -0.00102 0.00167 0.00065 1.84682 A33 1.93097 0.00008 0.00026 0.00040 0.00067 1.93163 A34 1.89005 -0.00019 0.00024 -0.00105 -0.00081 1.88924 A35 1.89005 -0.00019 0.00024 -0.00105 -0.00081 1.88924 A36 1.93097 0.00008 0.00026 0.00040 0.00067 1.93163 A37 1.97171 0.00007 -0.00006 -0.00022 -0.00028 1.97143 A38 1.89994 -0.00045 0.00048 -0.00267 -0.00219 1.89775 A39 1.92300 -0.00009 -0.00028 -0.00083 -0.00111 1.92190 A40 1.92081 0.00021 0.00004 0.00185 0.00189 1.92271 A41 1.92308 -0.00006 -0.00016 -0.00067 -0.00084 1.92224 A42 1.90060 -0.00001 0.00029 0.00039 0.00068 1.90128 A43 1.89803 -0.00000 -0.00012 -0.00083 -0.00095 1.89707 A44 1.89786 -0.00004 0.00024 0.00008 0.00031 1.89817 A45 1.92308 -0.00006 -0.00016 -0.00067 -0.00084 1.92224 A46 1.92300 -0.00009 -0.00028 -0.00083 -0.00111 1.92190 A47 1.92081 0.00021 0.00004 0.00185 0.00189 1.92271 A48 1.89803 -0.00000 -0.00012 -0.00083 -0.00095 1.89707 A49 1.89786 -0.00004 0.00024 0.00008 0.00031 1.89817 A50 1.90060 -0.00001 0.00029 0.00039 0.00068 1.90128 A51 2.08873 0.00004 -0.00029 0.00022 -0.00007 2.08866 A52 2.11742 -0.00001 0.00046 -0.00004 0.00041 2.11784 A53 2.07669 -0.00003 -0.00014 -0.00023 -0.00037 2.07631 A54 2.10528 0.00007 0.00010 0.00034 0.00044 2.10572 A55 2.08800 0.00001 0.00011 0.00010 0.00021 2.08822 A56 2.08989 -0.00007 -0.00021 -0.00044 -0.00065 2.08924 A57 2.09585 -0.00008 0.00001 -0.00032 -0.00031 2.09553 A58 2.09045 0.00005 0.00005 0.00024 0.00029 2.09073 A59 2.09686 0.00003 -0.00006 0.00008 0.00002 2.09689 A60 2.08771 -0.00001 -0.00005 0.00004 -0.00001 2.08770 A61 2.09767 0.00001 0.00003 0.00003 0.00006 2.09773 A62 2.09777 -0.00000 0.00002 -0.00006 -0.00004 2.09774 A63 2.09916 -0.00003 0.00001 -0.00015 -0.00014 2.09902 A64 2.09438 0.00004 -0.00006 0.00022 0.00016 2.09453 A65 2.08964 -0.00001 0.00006 -0.00007 -0.00001 2.08963 A66 2.10162 0.00009 0.00006 0.00035 0.00041 2.10203 A67 2.08247 0.00021 0.00039 0.00155 0.00194 2.08440 A68 2.09900 -0.00030 -0.00043 -0.00192 -0.00236 2.09664 D1 2.73405 0.00006 0.00112 0.00092 0.00204 2.73609 D2 -1.39273 0.00005 0.00136 0.00017 0.00153 -1.39120 D3 0.63094 0.00026 0.00074 0.00249 0.00323 0.63417 D4 -1.44603 -0.00013 0.00149 -0.00065 0.00085 -1.44518 D5 0.71038 -0.00015 0.00174 -0.00140 0.00034 0.71072 D6 2.73405 0.00006 0.00112 0.00092 0.00204 2.73609 D7 0.71038 -0.00015 0.00174 -0.00140 0.00034 0.71072 D8 2.86679 -0.00016 0.00198 -0.00215 -0.00017 2.86662 D9 -1.39273 0.00005 0.00136 0.00017 0.00153 -1.39120 D10 -0.52507 -0.00007 -0.00087 -0.00117 -0.00204 -0.52710 D11 -2.68121 -0.00016 -0.00129 -0.00161 -0.00290 -2.68411 D12 1.47987 -0.00002 -0.00052 -0.00087 -0.00139 1.47848 D13 1.70346 0.00012 0.00583 0.03734 0.04317 1.74663 D14 -1.40968 0.00015 0.00473 0.03950 0.04424 -1.36544 D15 -2.57166 0.00032 0.00590 0.03775 0.04365 -2.52801 D16 0.59839 0.00035 0.00480 0.03992 0.04472 0.64311 D17 -0.44432 0.00022 0.00500 0.03836 0.04336 -0.40097 D18 2.72573 0.00025 0.00390 0.04052 0.04443 2.77015 D19 -1.40968 0.00015 0.00473 0.03950 0.04424 -1.36544 D20 1.70346 0.00012 0.00583 0.03734 0.04317 1.74663 D21 2.72573 0.00025 0.00390 0.04052 0.04443 2.77015 D22 -0.44432 0.00022 0.00500 0.03836 0.04336 -0.40097 D23 0.59839 0.00035 0.00480 0.03992 0.04472 0.64311 D24 -2.57166 0.00032 0.00590 0.03775 0.04365 -2.52801 D25 -0.52507 -0.00007 -0.00087 -0.00117 -0.00204 -0.52710 D26 -2.68121 -0.00016 -0.00129 -0.00161 -0.00290 -2.68411 D27 1.47987 -0.00002 -0.00052 -0.00087 -0.00139 1.47848 D28 3.10578 0.00003 0.00067 0.00139 0.00206 3.10784 D29 -0.05074 0.00000 0.00157 -0.00016 0.00142 -0.04933 D30 -0.00755 0.00006 -0.00042 0.00353 0.00311 -0.00443 D31 3.11912 0.00003 0.00048 0.00199 0.00247 3.12159 D32 -3.10135 -0.00001 -0.00081 0.00001 -0.00080 -3.10214 D33 0.04479 -0.00002 -0.00029 -0.00095 -0.00124 0.04355 D34 0.01245 -0.00004 0.00028 -0.00211 -0.00183 0.01063 D35 -3.12459 -0.00005 0.00080 -0.00307 -0.00227 -3.12686 D36 -0.00198 -0.00004 0.00023 -0.00195 -0.00172 -0.00369 D37 3.13631 -0.00004 0.00037 -0.00213 -0.00176 3.13455 D38 -3.12850 -0.00001 -0.00069 -0.00042 -0.00111 -3.12960 D39 0.00979 -0.00001 -0.00055 -0.00060 -0.00115 0.00864 D40 0.00671 -0.00002 0.00010 -0.00111 -0.00101 0.00570 D41 3.13949 0.00001 -0.00002 0.00065 0.00064 3.14013 D42 -3.13157 -0.00002 -0.00004 -0.00092 -0.00097 -3.13254 D43 0.00121 0.00002 -0.00016 0.00084 0.00068 0.00189 D44 -0.00183 0.00005 -0.00024 0.00253 0.00229 0.00045 D45 3.13119 0.00004 -0.00022 0.00210 0.00188 3.13308 D46 -3.13462 0.00002 -0.00012 0.00077 0.00065 -3.13397 D47 -0.00159 0.00001 -0.00010 0.00034 0.00024 -0.00135 D48 -0.00783 -0.00002 0.00004 -0.00091 -0.00087 -0.00870 D49 3.12921 -0.00000 -0.00048 0.00005 -0.00043 3.12878 D50 -3.14089 -0.00001 0.00003 -0.00049 -0.00046 -3.14136 D51 -0.00385 0.00001 -0.00050 0.00047 -0.00002 -0.00387 D52 0.21937 -0.00010 0.00032 0.00003 0.00035 0.21972 D53 -1.82371 -0.00000 0.00048 0.00012 0.00060 -1.82311 D54 2.28982 -0.00001 0.00021 0.00085 0.00106 2.29088 D55 0.21937 -0.00010 0.00032 0.00003 0.00035 0.21972 D56 2.28982 -0.00001 0.00021 0.00085 0.00106 2.29088 D57 -1.82371 -0.00000 0.00048 0.00012 0.00060 -1.82311 D58 -1.13975 0.00004 -0.00071 -0.00026 -0.00096 -1.14071 D59 0.95634 0.00010 -0.00050 0.00089 0.00039 0.95673 D60 3.04909 0.00014 -0.00028 0.00173 0.00145 3.05054 D61 3.12759 -0.00010 0.00023 -0.00187 -0.00164 3.12595 D62 -1.05950 -0.00004 0.00044 -0.00073 -0.00029 -1.05979 D63 1.03325 0.00000 0.00066 0.00011 0.00077 1.03402 D64 0.98246 -0.00010 -0.00024 -0.00148 -0.00172 0.98074 D65 3.07856 -0.00005 -0.00003 -0.00034 -0.00037 3.07819 D66 -1.11188 -0.00000 0.00019 0.00050 0.00069 -1.11119 D67 1.03325 0.00000 0.00066 0.00011 0.00077 1.03402 D68 3.12759 -0.00010 0.00023 -0.00187 -0.00164 3.12595 D69 -1.05950 -0.00004 0.00044 -0.00073 -0.00029 -1.05979 D70 3.04909 0.00014 -0.00028 0.00173 0.00145 3.05054 D71 -1.13975 0.00004 -0.00071 -0.00026 -0.00096 -1.14071 D72 0.95634 0.00010 -0.00050 0.00089 0.00039 0.95673 D73 -1.11188 -0.00000 0.00019 0.00050 0.00069 -1.11119 D74 0.98246 -0.00010 -0.00024 -0.00148 -0.00172 0.98074 D75 3.07856 -0.00005 -0.00003 -0.00034 -0.00037 3.07819 D76 -3.10135 -0.00001 -0.00081 0.00001 -0.00080 -3.10214 D77 0.04479 -0.00002 -0.00029 -0.00095 -0.00124 0.04355 D78 0.01245 -0.00004 0.00028 -0.00211 -0.00183 0.01063 D79 -3.12459 -0.00005 0.00080 -0.00307 -0.00227 -3.12686 D80 3.10578 0.00003 0.00067 0.00139 0.00206 3.10784 D81 -0.05074 0.00000 0.00157 -0.00016 0.00142 -0.04933 D82 -0.00755 0.00006 -0.00042 0.00353 0.00311 -0.00443 D83 3.11912 0.00003 0.00048 0.00199 0.00247 3.12159 D84 -0.00783 -0.00002 0.00004 -0.00091 -0.00087 -0.00870 D85 -3.14089 -0.00001 0.00003 -0.00049 -0.00046 -3.14136 D86 3.12921 -0.00000 -0.00048 0.00005 -0.00043 3.12878 D87 -0.00385 0.00001 -0.00050 0.00047 -0.00002 -0.00387 D88 -0.00183 0.00005 -0.00024 0.00253 0.00229 0.00045 D89 -3.13462 0.00002 -0.00012 0.00077 0.00065 -3.13397 D90 3.13119 0.00004 -0.00022 0.00210 0.00188 3.13308 D91 -0.00159 0.00001 -0.00010 0.00034 0.00024 -0.00135 D92 0.00671 -0.00002 0.00010 -0.00111 -0.00101 0.00570 D93 -3.13157 -0.00002 -0.00004 -0.00092 -0.00097 -3.13254 D94 3.13949 0.00001 -0.00002 0.00065 0.00064 3.14013 D95 0.00121 0.00002 -0.00016 0.00084 0.00068 0.00189 D96 -0.00198 -0.00004 0.00023 -0.00195 -0.00172 -0.00369 D97 -3.12850 -0.00001 -0.00069 -0.00042 -0.00111 -3.12960 D98 3.13631 -0.00004 0.00037 -0.00213 -0.00176 3.13455 D99 0.00979 -0.00001 -0.00055 -0.00060 -0.00115 0.00864 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.170600 0.001800 NO RMS Displacement 0.039188 0.001200 NO Predicted change in Energy=-7.319018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000822 -0.001668 0.002733 2 6 0 -0.001749 -0.000633 1.550672 3 6 0 1.354639 0.010257 2.204079 4 6 0 2.123266 -1.150929 2.300958 5 6 0 3.390294 -1.111367 2.872339 6 6 0 3.907297 0.089666 3.350216 7 6 0 3.146122 1.250297 3.259263 8 6 0 1.875565 1.208051 2.693995 9 1 0 1.282693 2.113696 2.636900 10 1 0 3.536860 2.187964 3.635565 11 1 0 4.893943 0.118869 3.796352 12 1 0 3.974338 -2.020820 2.947617 13 1 0 1.719026 -2.087818 1.940259 14 1 0 -0.582515 0.861431 1.899118 15 8 0 -0.700562 -1.211037 1.836480 16 6 0 -1.635891 -1.464857 0.776703 17 8 0 -1.280740 -0.563118 -0.283074 18 6 0 -3.053395 -1.140931 1.222547 19 1 0 -3.360786 -1.820352 2.018490 20 1 0 -3.106365 -0.116341 1.591820 21 1 0 -3.744290 -1.248150 0.385018 22 6 0 -1.469832 -2.909388 0.330858 23 1 0 -1.652387 -3.584300 1.168387 24 1 0 -2.178938 -3.140190 -0.465084 25 1 0 -0.457283 -3.074724 -0.038415 26 6 0 0.159183 1.345293 -0.650674 27 6 0 1.407003 1.731321 -1.140589 28 6 0 1.588733 2.989525 -1.705857 29 6 0 0.518859 3.873732 -1.796810 30 6 0 -0.731749 3.491958 -1.318933 31 6 0 -0.910424 2.236968 -0.747553 32 1 0 -1.886088 1.938222 -0.386853 33 1 0 -1.571450 4.172483 -1.394212 34 1 0 0.656399 4.851180 -2.242946 35 1 0 2.563686 3.274765 -2.082160 36 1 0 2.241947 1.042441 -1.083494 37 1 0 0.792138 -0.673724 -0.345713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547939 0.000000 3 C 2.585216 1.505606 0.000000 4 C 3.333825 2.530177 1.395896 0.000000 5 C 4.578835 3.806112 2.418367 1.390468 0.000000 6 C 5.146589 4.304318 2.799285 2.413045 1.392171 7 C 4.698474 3.793837 2.420852 2.780373 2.405574 8 C 3.496732 2.508468 1.395023 2.404292 2.775952 9 H 3.614002 2.701864 2.148712 3.387801 3.859850 10 H 5.523328 4.653869 3.399066 3.863630 3.389628 11 H 6.193932 5.387500 3.882499 3.394884 2.151334 12 H 5.343333 4.673529 3.397196 2.145074 1.083457 13 H 3.326244 2.732980 2.145763 1.082254 2.148341 14 H 2.163234 1.096293 2.137770 3.395926 4.541178 15 O 2.305392 1.426570 2.418789 2.862404 4.221142 16 C 2.326672 2.326672 3.627208 4.068559 5.457031 17 O 1.426570 2.305392 3.668776 4.313931 5.663547 18 C 3.479090 3.274216 4.660408 5.287805 6.651602 19 H 4.319750 3.848813 5.061701 5.531975 6.841696 20 H 3.490379 3.107044 4.504602 5.377944 6.695997 21 H 3.964015 4.113595 5.558026 6.173207 7.556968 22 C 3.274216 3.479090 4.473357 4.459128 5.771726 23 H 4.113595 3.964015 4.799553 4.632447 5.869198 24 H 3.848813 4.319750 5.434696 5.487906 6.802269 25 H 3.107044 3.490379 4.222434 3.979056 5.208753 26 C 1.505606 2.585216 3.370616 4.335999 5.374651 27 C 2.508468 3.496732 3.761863 4.545839 5.302632 28 C 3.793837 4.698474 4.921223 5.786506 6.404905 29 C 4.304318 5.146589 5.624241 6.679300 7.409271 30 C 3.806112 4.578835 5.374651 6.543022 7.466499 31 C 2.530177 3.333825 4.335999 5.474901 6.543022 32 H 2.732980 3.326244 4.575182 5.730803 6.911044 33 H 4.673529 5.343333 6.231679 7.459486 8.410792 34 H 5.387500 6.193932 6.610454 7.669686 8.318190 35 H 4.653869 5.523328 5.521834 6.244394 6.668469 36 H 2.701864 3.614002 3.558210 4.034783 4.648247 37 H 1.096293 2.163234 2.699199 3.000749 4.159063 6 7 8 9 10 6 C 0.000000 7 C 1.390943 0.000000 8 C 2.410259 1.391269 0.000000 9 H 3.390289 2.145964 1.083951 0.000000 10 H 2.149768 1.083281 2.146320 2.466601 0.000000 11 H 1.083217 2.150226 3.392951 4.285416 2.479654 12 H 2.149589 3.388697 3.859375 4.943249 4.287017 13 H 3.393811 3.862563 3.384579 4.281169 4.945796 14 H 4.781183 3.987975 2.606555 2.364633 4.663066 15 O 5.021513 4.783247 3.636447 3.953203 5.722382 16 C 6.306065 6.033475 4.811525 4.978404 6.947918 17 O 6.367311 5.952624 4.686389 4.718344 6.792162 18 C 7.381909 6.949834 5.654867 5.603092 7.767603 19 H 7.631953 7.301251 6.086617 6.117276 8.139967 20 H 7.233661 6.613748 5.271472 5.032800 7.322510 21 H 8.314381 7.872820 6.553401 6.453180 8.682631 22 C 6.857431 6.869175 5.807701 6.174592 7.872169 23 H 7.012025 7.125362 6.143333 6.575589 8.144586 24 H 7.875960 7.842411 6.732457 7.014878 8.824676 25 H 6.367554 6.524187 5.590206 6.091348 7.559576 26 C 5.624241 4.921223 3.761863 3.558210 5.521834 27 C 5.395724 4.755483 3.898384 3.798827 5.249425 28 C 6.272862 5.486601 4.755483 4.440751 5.741820 29 C 7.231358 6.272862 5.395724 4.831041 6.439010 30 C 7.409271 6.404905 5.302632 4.648247 6.668469 31 C 6.679300 5.786506 4.545839 4.034783 6.244394 32 H 7.137658 6.252243 4.916788 4.383497 6.756522 33 H 8.318393 7.242202 6.114181 5.351131 7.438535 34 H 8.032672 7.031314 6.255569 5.630183 7.067296 35 H 6.439010 5.741820 5.249425 5.025788 5.900897 36 H 4.831041 4.440751 3.798827 3.988619 5.025788 37 H 4.893554 4.715819 3.735600 4.111730 5.619015 11 12 13 14 15 11 H 0.000000 12 H 2.478768 0.000000 13 H 4.288898 2.470970 0.000000 14 H 5.843157 5.492870 3.741236 0.000000 15 O 6.075214 4.872890 2.575639 2.076771 0.000000 16 C 7.366492 6.041244 3.605192 2.789451 1.436104 17 O 7.431926 6.338620 4.033176 2.697929 2.291051 18 C 8.448180 7.289657 4.918099 3.251530 2.432622 19 H 8.663829 7.396453 5.087450 3.863289 2.735176 20 H 8.301819 7.456646 5.224225 2.724020 2.654450 21 H 9.387492 8.169525 5.742093 4.091412 3.372299 22 C 7.853510 6.105404 3.665236 4.179216 2.396470 23 H 7.967063 6.104929 3.768510 4.630671 2.642858 24 H 8.877328 7.124769 4.699711 4.914366 3.347301 25 H 7.317109 5.446684 3.102491 4.388967 2.654759 26 C 6.610454 6.231679 4.575182 2.699199 3.668776 27 C 6.255569 6.114181 4.916788 3.735600 4.686389 28 C 7.031314 7.242202 6.252243 4.715819 5.952624 29 C 8.032672 8.318393 7.137658 4.893554 6.367311 30 C 8.318190 8.410792 6.911044 4.159063 5.663547 31 C 7.669686 7.459486 5.730803 3.000749 4.313931 32 H 8.171785 7.819034 5.883986 2.843317 4.033176 33 H 9.229033 9.378925 7.819034 4.773582 6.338620 34 H 8.764968 9.229033 8.171785 5.883001 7.431926 35 H 7.067296 7.438535 6.756522 5.619015 6.792162 36 H 5.630183 5.351131 4.383497 4.111730 4.718344 37 H 5.883001 4.773582 2.843317 3.047234 2.697929 16 17 18 19 20 16 C 0.000000 17 O 1.436104 0.000000 18 C 1.520862 2.396470 0.000000 19 H 2.154918 3.347301 1.090700 0.000000 20 H 2.155274 2.654759 1.090392 1.774945 0.000000 21 H 2.155394 2.642858 1.091003 1.772771 1.773221 22 C 1.520862 2.432622 2.535788 2.758588 3.474101 23 H 2.155394 3.372299 2.817056 2.598618 3.784189 24 H 2.154918 2.735176 2.758588 3.050717 3.772882 25 H 2.155274 2.654450 3.474101 3.772882 4.292707 26 C 3.627208 2.418789 4.473357 5.434696 4.222434 27 C 4.811525 3.636447 5.807701 6.732457 5.590206 28 C 6.033475 4.783247 6.869175 7.842411 6.524187 29 C 6.306065 5.021513 6.857431 7.875960 6.367554 30 C 5.457031 4.221142 5.771726 6.802269 5.208753 31 C 4.068559 2.862404 4.459128 5.487906 3.979056 32 H 3.605192 2.575639 3.665236 4.699711 3.102491 33 H 6.041244 4.872890 6.105404 7.124769 5.446684 34 H 7.366492 6.075214 7.853510 8.877328 7.317109 35 H 6.947918 5.722382 7.872169 8.824676 7.559576 36 H 4.978404 3.953203 6.174592 7.014878 6.091348 37 H 2.789451 2.076771 4.179216 4.914366 4.388967 21 22 23 24 25 21 H 0.000000 22 C 2.817056 0.000000 23 H 3.232231 1.091003 0.000000 24 H 2.598618 1.090700 1.772771 0.000000 25 H 3.784189 1.090392 1.773221 1.774945 0.000000 26 C 4.799553 4.660408 5.558026 5.061701 4.504602 27 C 6.143333 5.654867 6.553401 6.086617 5.271472 28 C 7.125362 6.949834 7.872820 7.301251 6.613748 29 C 7.012025 7.381909 8.314381 7.631953 7.233661 30 C 5.869198 6.651602 7.556968 6.841696 6.695997 31 C 4.632447 5.287805 6.173207 5.531975 5.377944 32 H 3.768510 4.918099 5.742093 5.087450 5.224225 33 H 6.104929 7.289657 8.169525 7.396453 7.456646 34 H 7.967063 8.448180 9.387492 8.663829 8.301819 35 H 8.144586 7.767603 8.682631 8.139967 7.322510 36 H 6.575589 5.603092 6.453180 6.117276 5.032800 37 H 4.630671 3.251530 4.091412 3.863289 2.724020 26 27 28 29 30 26 C 0.000000 27 C 1.395023 0.000000 28 C 2.420852 1.391269 0.000000 29 C 2.799285 2.410259 1.390943 0.000000 30 C 2.418367 2.775952 2.405574 1.392171 0.000000 31 C 1.395896 2.404292 2.780373 2.413045 1.390468 32 H 2.145763 3.384579 3.862563 3.393811 2.148341 33 H 3.397196 3.859375 3.388697 2.149589 1.083457 34 H 3.882499 3.392951 2.150226 1.083217 2.151334 35 H 3.399066 2.146320 1.083281 2.149768 3.389628 36 H 2.148712 1.083951 2.145964 3.390289 3.859850 37 H 2.137770 2.606555 3.987975 4.781183 4.541178 31 32 33 34 35 31 C 0.000000 32 H 1.082254 0.000000 33 H 2.145074 2.470970 0.000000 34 H 3.394884 4.288898 2.478768 0.000000 35 H 3.863630 4.945796 4.287017 2.479654 0.000000 36 H 3.387801 4.281169 4.943249 4.285416 2.466601 37 H 3.395926 3.741236 5.492870 5.843157 4.663066 36 37 36 H 0.000000 37 H 2.364633 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643274 -0.430381 0.567012 2 6 0 -0.643274 0.430381 0.567012 3 6 0 -0.686710 1.539056 -0.450732 4 6 0 -0.000000 2.737451 -0.248726 5 6 0 -0.020388 3.733194 -1.219025 6 6 0 -0.723498 3.542554 -2.405378 7 6 0 -1.412132 2.351931 -2.612564 8 6 0 -1.397019 1.359297 -1.637845 9 1 0 -1.945488 0.438572 -1.800315 10 1 0 -1.968523 2.197741 -3.529163 11 1 0 -0.739702 4.319607 -3.159887 12 1 0 0.511278 4.661508 -1.047438 13 1 0 0.538092 2.892366 0.677413 14 1 0 -1.506026 -0.230855 0.424596 15 8 0 -0.638153 0.951309 1.895059 16 6 0 0.000000 0.000000 2.761180 17 8 0 0.638153 -0.951309 1.895059 18 6 0 -1.031230 -0.737645 3.601100 19 1 0 -1.524714 -0.044351 4.283335 20 1 0 -1.782653 -1.195401 2.957068 21 1 0 -0.547703 -1.520477 4.187326 22 6 0 1.031230 0.737645 3.601100 23 1 0 0.547703 1.520477 4.187326 24 1 0 1.524714 0.044351 4.283335 25 1 0 1.782653 1.195401 2.957068 26 6 0 0.686710 -1.539056 -0.450732 27 6 0 1.397019 -1.359297 -1.637845 28 6 0 1.412132 -2.351931 -2.612564 29 6 0 0.723498 -3.542554 -2.405378 30 6 0 0.020388 -3.733194 -1.219025 31 6 0 0.000000 -2.737451 -0.248726 32 1 0 -0.538092 -2.892366 0.677413 33 1 0 -0.511278 -4.661508 -1.047438 34 1 0 0.739702 -4.319607 -3.159887 35 1 0 1.968523 -2.197741 -3.529163 36 1 0 1.945488 -0.438572 -1.800315 37 1 0 1.506026 0.230855 0.424596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4098501 0.3576726 0.2160828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1410.4323817710 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.50D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.69D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.000000 0.000000 -0.006346 Ang= -0.73 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21547200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1256. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 2438 1229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2588 2302. Error on total polarization charges = 0.01721 SCF Done: E(RB3LYP) = -809.338413474 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000217489 0.000022738 0.000712683 2 6 0.000046520 0.000213669 -0.000712683 3 6 -0.000329543 0.000311234 -0.000018688 4 6 0.000084783 -0.000013464 -0.000261799 5 6 -0.000042332 -0.000329623 -0.000067089 6 6 0.000098973 0.000185397 0.000047608 7 6 0.000213662 0.000110659 0.000153029 8 6 -0.000143457 -0.000039006 0.000185496 9 1 -0.000154732 0.000181454 -0.000070733 10 1 0.000076878 0.000183875 0.000065779 11 1 0.000199984 -0.000006421 0.000095831 12 1 0.000110463 -0.000175209 0.000002545 13 1 -0.000051844 -0.000281364 -0.000027390 14 1 -0.000039366 0.000277369 -0.000048881 15 8 -0.000017661 -0.000458412 0.000531862 16 6 -0.000080960 -0.000072495 0.000000000 17 8 -0.000457573 0.000032863 -0.000531862 18 6 0.000159161 0.000039100 -0.000013100 19 1 -0.000122174 -0.000124671 0.000195940 20 1 -0.000062821 0.000159952 0.000076574 21 1 -0.000164926 0.000001513 -0.000180590 22 6 0.000056368 0.000153895 0.000013100 23 1 -0.000016635 -0.000164092 0.000180590 24 1 -0.000137352 -0.000107721 -0.000195940 25 1 0.000152072 -0.000080032 -0.000076574 26 6 0.000273102 -0.000361774 0.000018688 27 6 -0.000054547 -0.000138297 -0.000185496 28 6 0.000133487 0.000200195 -0.000153029 29 6 0.000195157 0.000077982 -0.000047608 30 6 -0.000332279 -0.000005822 0.000067089 31 6 -0.000004058 0.000085750 0.000261799 32 1 -0.000285359 -0.000020584 0.000027390 33 1 -0.000161997 0.000129063 -0.000002545 34 1 0.000015612 0.000199477 -0.000095831 35 1 0.000191215 0.000056188 -0.000065779 36 1 0.000163335 -0.000173750 0.000070733 37 1 0.000271357 -0.000069633 0.000048881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712683 RMS 0.000198577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545105 RMS 0.000147556 Search for a local minimum. Step number 3 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.14D-04 DEPred=-7.32D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5952D-01 Trust test= 1.56D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00238 0.00415 0.00415 0.00648 0.00832 Eigenvalues --- 0.01338 0.01506 0.01516 0.02093 0.02103 Eigenvalues --- 0.02115 0.02120 0.02122 0.02127 0.02136 Eigenvalues --- 0.02138 0.02138 0.02139 0.02143 0.02145 Eigenvalues --- 0.02146 0.02146 0.02148 0.02166 0.04579 Eigenvalues --- 0.04582 0.04954 0.04970 0.05293 0.05706 Eigenvalues --- 0.05707 0.05720 0.05750 0.07614 0.08677 Eigenvalues --- 0.08747 0.09446 0.14008 0.14939 0.15865 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16133 Eigenvalues --- 0.16225 0.19781 0.20349 0.21990 0.22000 Eigenvalues --- 0.22000 0.22002 0.23445 0.23473 0.24989 Eigenvalues --- 0.25061 0.25673 0.29745 0.30096 0.31460 Eigenvalues --- 0.31577 0.33515 0.33700 0.34277 0.34288 Eigenvalues --- 0.34303 0.34328 0.34350 0.34728 0.35129 Eigenvalues --- 0.35137 0.35161 0.35168 0.35182 0.35183 Eigenvalues --- 0.35183 0.35326 0.35381 0.36313 0.37178 Eigenvalues --- 0.37887 0.40382 0.40926 0.41854 0.41866 Eigenvalues --- 0.41887 0.41933 0.45736 0.45785 0.45931 Eigenvalues --- 0.46245 0.46292 0.46296 0.46438 0.53754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11940567D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.37642 -1.37642 Iteration 1 RMS(Cart)= 0.05379301 RMS(Int)= 0.00088184 Iteration 2 RMS(Cart)= 0.00148507 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 6.26D-09 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92518 -0.00037 -0.00555 0.00073 -0.00482 2.92036 R2 2.69583 0.00055 0.00260 0.00068 0.00328 2.69911 R3 2.84518 0.00011 -0.00163 0.00134 -0.00028 2.84490 R4 2.07169 0.00022 -0.00220 0.00206 -0.00014 2.07156 R5 2.84518 0.00011 -0.00163 0.00134 -0.00028 2.84490 R6 2.07169 0.00022 -0.00220 0.00206 -0.00014 2.07156 R7 2.69583 0.00055 0.00260 0.00068 0.00328 2.69911 R8 2.63786 0.00042 -0.00049 0.00122 0.00073 2.63859 R9 2.63621 0.00031 -0.00037 0.00051 0.00014 2.63635 R10 2.62760 0.00024 -0.00036 0.00031 -0.00004 2.62756 R11 2.04516 0.00027 0.00021 0.00068 0.00089 2.04606 R12 2.63082 0.00049 0.00048 0.00066 0.00114 2.63196 R13 2.04744 0.00021 -0.00051 0.00080 0.00030 2.04773 R14 2.62850 0.00030 -0.00017 0.00037 0.00020 2.62870 R15 2.04698 0.00022 -0.00050 0.00087 0.00036 2.04735 R16 2.62912 0.00049 0.00034 0.00081 0.00115 2.63026 R17 2.04711 0.00021 -0.00047 0.00078 0.00031 2.04741 R18 2.04837 0.00024 -0.00022 0.00078 0.00056 2.04893 R19 2.71384 0.00031 0.00314 -0.00063 0.00251 2.71635 R20 2.71384 0.00031 0.00314 -0.00063 0.00251 2.71635 R21 2.87401 0.00022 -0.00256 0.00240 -0.00016 2.87385 R22 2.87401 0.00022 -0.00256 0.00240 -0.00016 2.87385 R23 2.06112 0.00026 -0.00088 0.00140 0.00051 2.06164 R24 2.06054 0.00018 -0.00127 0.00131 0.00005 2.06059 R25 2.06170 0.00024 -0.00080 0.00126 0.00046 2.06216 R26 2.06170 0.00024 -0.00080 0.00126 0.00046 2.06216 R27 2.06112 0.00026 -0.00088 0.00140 0.00051 2.06164 R28 2.06054 0.00018 -0.00127 0.00131 0.00005 2.06059 R29 2.63621 0.00031 -0.00037 0.00051 0.00014 2.63635 R30 2.63786 0.00042 -0.00049 0.00122 0.00073 2.63859 R31 2.62912 0.00049 0.00034 0.00081 0.00115 2.63026 R32 2.04837 0.00024 -0.00022 0.00078 0.00056 2.04893 R33 2.62850 0.00030 -0.00017 0.00037 0.00020 2.62870 R34 2.04711 0.00021 -0.00047 0.00078 0.00031 2.04741 R35 2.63082 0.00049 0.00048 0.00066 0.00114 2.63196 R36 2.04698 0.00022 -0.00050 0.00087 0.00036 2.04735 R37 2.62760 0.00024 -0.00036 0.00031 -0.00004 2.62756 R38 2.04744 0.00021 -0.00051 0.00080 0.00030 2.04773 R39 2.04516 0.00027 0.00021 0.00068 0.00089 2.04606 A1 1.77223 0.00009 0.00122 -0.00102 0.00020 1.77243 A2 2.01911 -0.00007 0.00151 -0.00141 0.00010 2.01921 A3 1.89514 0.00001 -0.00033 0.00128 0.00095 1.89608 A4 1.93960 -0.00007 -0.00265 0.00154 -0.00111 1.93849 A5 1.92198 0.00002 0.00168 -0.00104 0.00064 1.92262 A6 1.91094 0.00003 -0.00115 0.00052 -0.00064 1.91031 A7 2.01911 -0.00007 0.00151 -0.00141 0.00010 2.01921 A8 1.89514 0.00001 -0.00033 0.00128 0.00095 1.89608 A9 1.77223 0.00009 0.00122 -0.00102 0.00020 1.77243 A10 1.91094 0.00003 -0.00115 0.00052 -0.00064 1.91031 A11 1.93960 -0.00007 -0.00265 0.00154 -0.00111 1.93849 A12 1.92198 0.00002 0.00168 -0.00104 0.00064 1.92262 A13 2.11784 -0.00025 0.00057 -0.00190 -0.00133 2.11650 A14 2.08866 0.00027 -0.00009 0.00185 0.00176 2.09042 A15 2.07631 -0.00001 -0.00051 0.00008 -0.00043 2.07588 A16 2.10203 0.00004 0.00056 -0.00004 0.00052 2.10255 A17 2.08440 0.00006 0.00267 -0.00081 0.00186 2.08626 A18 2.09664 -0.00010 -0.00324 0.00086 -0.00239 2.09426 A19 2.09902 -0.00003 -0.00020 -0.00012 -0.00032 2.09870 A20 2.08963 0.00001 -0.00002 0.00013 0.00011 2.08974 A21 2.09453 0.00002 0.00021 -0.00000 0.00021 2.09474 A22 2.08770 0.00003 -0.00001 0.00023 0.00022 2.08791 A23 2.09774 -0.00003 -0.00005 -0.00024 -0.00029 2.09744 A24 2.09773 -0.00000 0.00008 -0.00001 0.00007 2.09780 A25 2.09553 -0.00004 -0.00043 0.00005 -0.00038 2.09515 A26 2.09689 0.00002 0.00003 0.00007 0.00010 2.09699 A27 2.09073 0.00002 0.00039 -0.00011 0.00028 2.09102 A28 2.10572 0.00001 0.00061 -0.00021 0.00040 2.10612 A29 2.08822 -0.00006 0.00029 -0.00084 -0.00055 2.08767 A30 2.08924 0.00005 -0.00090 0.00105 0.00015 2.08939 A31 1.89775 -0.00012 -0.00302 0.00178 -0.00124 1.89651 A32 1.84682 0.00002 0.00090 -0.00184 -0.00094 1.84588 A33 1.93163 0.00001 0.00092 -0.00046 0.00046 1.93209 A34 1.88924 -0.00004 -0.00112 0.00091 -0.00021 1.88904 A35 1.88924 -0.00004 -0.00112 0.00091 -0.00021 1.88904 A36 1.93163 0.00001 0.00092 -0.00046 0.00046 1.93209 A37 1.97143 0.00004 -0.00038 0.00074 0.00036 1.97179 A38 1.89775 -0.00012 -0.00302 0.00178 -0.00124 1.89651 A39 1.92190 0.00007 -0.00152 0.00189 0.00036 1.92226 A40 1.92271 0.00006 0.00261 -0.00132 0.00128 1.92399 A41 1.92224 0.00000 -0.00115 0.00071 -0.00044 1.92180 A42 1.90128 -0.00007 0.00094 -0.00115 -0.00021 1.90107 A43 1.89707 -0.00003 -0.00131 0.00062 -0.00070 1.89638 A44 1.89817 -0.00004 0.00043 -0.00077 -0.00033 1.89784 A45 1.92224 0.00000 -0.00115 0.00071 -0.00044 1.92180 A46 1.92190 0.00007 -0.00152 0.00189 0.00036 1.92226 A47 1.92271 0.00006 0.00261 -0.00132 0.00128 1.92399 A48 1.89707 -0.00003 -0.00131 0.00062 -0.00070 1.89638 A49 1.89817 -0.00004 0.00043 -0.00077 -0.00033 1.89784 A50 1.90128 -0.00007 0.00094 -0.00115 -0.00021 1.90107 A51 2.08866 0.00027 -0.00009 0.00185 0.00176 2.09042 A52 2.11784 -0.00025 0.00057 -0.00190 -0.00133 2.11650 A53 2.07631 -0.00001 -0.00051 0.00008 -0.00043 2.07588 A54 2.10572 0.00001 0.00061 -0.00021 0.00040 2.10612 A55 2.08822 -0.00006 0.00029 -0.00084 -0.00055 2.08767 A56 2.08924 0.00005 -0.00090 0.00105 0.00015 2.08939 A57 2.09553 -0.00004 -0.00043 0.00005 -0.00038 2.09515 A58 2.09073 0.00002 0.00039 -0.00011 0.00028 2.09102 A59 2.09689 0.00002 0.00003 0.00007 0.00010 2.09699 A60 2.08770 0.00003 -0.00001 0.00023 0.00022 2.08791 A61 2.09773 -0.00000 0.00008 -0.00001 0.00007 2.09780 A62 2.09774 -0.00003 -0.00005 -0.00024 -0.00029 2.09744 A63 2.09902 -0.00003 -0.00020 -0.00012 -0.00032 2.09870 A64 2.09453 0.00002 0.00021 -0.00000 0.00021 2.09474 A65 2.08963 0.00001 -0.00002 0.00013 0.00011 2.08974 A66 2.10203 0.00004 0.00056 -0.00004 0.00052 2.10255 A67 2.08440 0.00006 0.00267 -0.00081 0.00186 2.08626 A68 2.09664 -0.00010 -0.00324 0.00086 -0.00239 2.09426 D1 2.73609 0.00003 0.00281 0.00019 0.00299 2.73908 D2 -1.39120 0.00002 0.00211 0.00087 0.00298 -1.38822 D3 0.63417 0.00008 0.00445 -0.00028 0.00417 0.63834 D4 -1.44518 -0.00003 0.00116 0.00066 0.00182 -1.44336 D5 0.71072 -0.00004 0.00047 0.00134 0.00181 0.71253 D6 2.73609 0.00003 0.00281 0.00019 0.00299 2.73908 D7 0.71072 -0.00004 0.00047 0.00134 0.00181 0.71253 D8 2.86662 -0.00005 -0.00023 0.00203 0.00179 2.86842 D9 -1.39120 0.00002 0.00211 0.00087 0.00298 -1.38822 D10 -0.52710 -0.00007 -0.00280 -0.00064 -0.00344 -0.53054 D11 -2.68411 -0.00001 -0.00399 0.00087 -0.00312 -2.68723 D12 1.47848 -0.00001 -0.00191 -0.00010 -0.00201 1.47646 D13 1.74663 0.00012 0.05942 0.00183 0.06125 1.80788 D14 -1.36544 0.00013 0.06089 0.00059 0.06149 -1.30395 D15 -2.52801 0.00014 0.06009 0.00070 0.06078 -2.46723 D16 0.64311 0.00015 0.06156 -0.00053 0.06102 0.70413 D17 -0.40097 0.00014 0.05968 0.00075 0.06043 -0.34054 D18 2.77015 0.00015 0.06115 -0.00049 0.06067 2.83082 D19 -1.36544 0.00013 0.06089 0.00059 0.06149 -1.30395 D20 1.74663 0.00012 0.05942 0.00183 0.06125 1.80788 D21 2.77015 0.00015 0.06115 -0.00049 0.06067 2.83082 D22 -0.40097 0.00014 0.05968 0.00075 0.06043 -0.34054 D23 0.64311 0.00015 0.06156 -0.00053 0.06102 0.70413 D24 -2.52801 0.00014 0.06009 0.00070 0.06078 -2.46723 D25 -0.52710 -0.00007 -0.00280 -0.00064 -0.00344 -0.53054 D26 -2.68411 -0.00001 -0.00399 0.00087 -0.00312 -2.68723 D27 1.47848 -0.00001 -0.00191 -0.00010 -0.00201 1.47646 D28 3.10784 -0.00001 0.00283 -0.00268 0.00016 3.10800 D29 -0.04933 -0.00002 0.00195 -0.00235 -0.00040 -0.04973 D30 -0.00443 -0.00000 0.00429 -0.00393 0.00036 -0.00408 D31 3.12159 -0.00002 0.00340 -0.00361 -0.00021 3.12138 D32 -3.10214 0.00001 -0.00110 0.00094 -0.00016 -3.10230 D33 0.04355 -0.00001 -0.00170 0.00022 -0.00148 0.04207 D34 0.01063 -0.00000 -0.00251 0.00211 -0.00040 0.01022 D35 -3.12686 -0.00002 -0.00312 0.00139 -0.00173 -3.12859 D36 -0.00369 -0.00000 -0.00236 0.00203 -0.00034 -0.00403 D37 3.13455 0.00000 -0.00242 0.00258 0.00017 3.13472 D38 -3.12960 0.00002 -0.00152 0.00171 0.00019 -3.12942 D39 0.00864 0.00002 -0.00158 0.00227 0.00069 0.00934 D40 0.00570 0.00001 -0.00139 0.00175 0.00036 0.00607 D41 3.14013 0.00000 0.00087 -0.00063 0.00024 3.14037 D42 -3.13254 0.00000 -0.00133 0.00119 -0.00014 -3.13268 D43 0.00189 -0.00000 0.00093 -0.00119 -0.00026 0.00163 D44 0.00045 -0.00001 0.00315 -0.00357 -0.00042 0.00004 D45 3.13308 0.00001 0.00259 -0.00173 0.00086 3.13394 D46 -3.13397 -0.00000 0.00089 -0.00118 -0.00029 -3.13426 D47 -0.00135 0.00001 0.00033 0.00065 0.00099 -0.00036 D48 -0.00870 0.00001 -0.00119 0.00163 0.00044 -0.00826 D49 3.12878 0.00003 -0.00059 0.00235 0.00176 3.13055 D50 -3.14136 -0.00001 -0.00064 -0.00020 -0.00084 3.14099 D51 -0.00387 0.00001 -0.00003 0.00052 0.00049 -0.00338 D52 0.21972 -0.00004 0.00048 0.00035 0.00082 0.22053 D53 -1.82311 -0.00001 0.00082 0.00055 0.00136 -1.82175 D54 2.29088 -0.00004 0.00146 -0.00071 0.00075 2.29163 D55 0.21972 -0.00004 0.00048 0.00035 0.00082 0.22053 D56 2.29088 -0.00004 0.00146 -0.00071 0.00075 2.29163 D57 -1.82311 -0.00001 0.00082 0.00055 0.00136 -1.82175 D58 -1.14071 0.00000 -0.00132 -0.00153 -0.00285 -1.14357 D59 0.95673 0.00001 0.00054 -0.00260 -0.00207 0.95467 D60 3.05054 -0.00001 0.00200 -0.00394 -0.00194 3.04860 D61 3.12595 0.00000 -0.00226 0.00040 -0.00186 3.12410 D62 -1.05979 0.00001 -0.00040 -0.00067 -0.00107 -1.06085 D63 1.03402 -0.00001 0.00107 -0.00201 -0.00094 1.03308 D64 0.98074 -0.00001 -0.00237 -0.00017 -0.00253 0.97821 D65 3.07819 -0.00001 -0.00051 -0.00124 -0.00175 3.07644 D66 -1.11119 -0.00002 0.00095 -0.00257 -0.00162 -1.11281 D67 1.03402 -0.00001 0.00107 -0.00201 -0.00094 1.03308 D68 3.12595 0.00000 -0.00226 0.00040 -0.00186 3.12410 D69 -1.05979 0.00001 -0.00040 -0.00067 -0.00107 -1.06085 D70 3.05054 -0.00001 0.00200 -0.00394 -0.00194 3.04860 D71 -1.14071 0.00000 -0.00132 -0.00153 -0.00285 -1.14357 D72 0.95673 0.00001 0.00054 -0.00260 -0.00207 0.95467 D73 -1.11119 -0.00002 0.00095 -0.00257 -0.00162 -1.11281 D74 0.98074 -0.00001 -0.00237 -0.00017 -0.00253 0.97821 D75 3.07819 -0.00001 -0.00051 -0.00124 -0.00175 3.07644 D76 -3.10214 0.00001 -0.00110 0.00094 -0.00016 -3.10230 D77 0.04355 -0.00001 -0.00170 0.00022 -0.00148 0.04207 D78 0.01063 -0.00000 -0.00251 0.00211 -0.00040 0.01022 D79 -3.12686 -0.00002 -0.00312 0.00139 -0.00173 -3.12859 D80 3.10784 -0.00001 0.00283 -0.00268 0.00016 3.10800 D81 -0.04933 -0.00002 0.00195 -0.00235 -0.00040 -0.04973 D82 -0.00443 -0.00000 0.00429 -0.00393 0.00036 -0.00408 D83 3.12159 -0.00002 0.00340 -0.00361 -0.00021 3.12138 D84 -0.00870 0.00001 -0.00119 0.00163 0.00044 -0.00826 D85 -3.14136 -0.00001 -0.00064 -0.00020 -0.00084 3.14099 D86 3.12878 0.00003 -0.00059 0.00235 0.00176 3.13055 D87 -0.00387 0.00001 -0.00003 0.00052 0.00049 -0.00338 D88 0.00045 -0.00001 0.00315 -0.00357 -0.00042 0.00004 D89 -3.13397 -0.00000 0.00089 -0.00118 -0.00029 -3.13426 D90 3.13308 0.00001 0.00259 -0.00173 0.00086 3.13394 D91 -0.00135 0.00001 0.00033 0.00065 0.00099 -0.00036 D92 0.00570 0.00001 -0.00139 0.00175 0.00036 0.00607 D93 -3.13254 0.00000 -0.00133 0.00119 -0.00014 -3.13268 D94 3.14013 0.00000 0.00087 -0.00063 0.00024 3.14037 D95 0.00189 -0.00000 0.00093 -0.00119 -0.00026 0.00163 D96 -0.00369 -0.00000 -0.00236 0.00203 -0.00034 -0.00403 D97 -3.12960 0.00002 -0.00152 0.00171 0.00019 -3.12942 D98 3.13455 0.00000 -0.00242 0.00258 0.00017 3.13472 D99 0.00864 0.00002 -0.00158 0.00227 0.00069 0.00934 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.233649 0.001800 NO RMS Displacement 0.053963 0.001200 NO Predicted change in Energy=-5.836882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003081 -0.006277 0.004037 2 6 0 -0.005900 0.003752 1.549368 3 6 0 1.346852 0.019700 2.209824 4 6 0 2.146021 -1.124466 2.252489 5 6 0 3.409372 -1.080828 2.831607 6 6 0 3.892882 0.108447 3.371659 7 6 0 3.101721 1.252018 3.335233 8 6 0 1.834426 1.204646 2.761613 9 1 0 1.218211 2.096613 2.745315 10 1 0 3.466623 2.179889 3.759207 11 1 0 4.876979 0.140856 3.823633 12 1 0 4.017003 -1.977464 2.863983 13 1 0 1.769685 -2.053886 1.844018 14 1 0 -0.589016 0.866975 1.890719 15 8 0 -0.704513 -1.207853 1.839223 16 6 0 -1.637500 -1.466298 0.776703 17 8 0 -1.278010 -0.567395 -0.285818 18 6 0 -3.056452 -1.140341 1.216126 19 1 0 -3.368164 -1.818098 2.012180 20 1 0 -3.111548 -0.114950 1.582936 21 1 0 -3.743915 -1.249429 0.375700 22 6 0 -1.469581 -2.912491 0.337279 23 1 0 -1.653617 -3.583786 1.177705 24 1 0 -2.177509 -3.147770 -0.458774 25 1 0 -0.456471 -3.080029 -0.029530 26 6 0 0.167712 1.336515 -0.656418 27 6 0 1.399095 1.690807 -1.208207 28 6 0 1.585559 2.945203 -1.781827 29 6 0 0.535941 3.857339 -1.818254 30 6 0 -0.699298 3.507562 -1.278202 31 6 0 -0.881618 2.256675 -0.699084 32 1 0 -1.846790 1.984842 -0.290613 33 1 0 -1.523665 4.210121 -1.310578 34 1 0 0.676387 4.831901 -2.270227 35 1 0 2.547935 3.205842 -2.205802 36 1 0 2.217876 0.980228 -1.191909 37 1 0 0.796933 -0.680796 -0.337314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545390 0.000000 3 C 2.583000 1.505455 0.000000 4 C 3.301224 2.529431 1.396284 0.000000 5 C 4.555506 3.805856 2.419042 1.390445 0.000000 6 C 5.146319 4.304906 2.800001 2.413325 1.392772 7 C 4.720354 3.795364 2.421718 2.780894 2.406337 8 C 3.524825 2.509679 1.395098 2.404384 2.776463 9 H 3.662416 2.703479 2.148689 3.388076 3.860669 10 H 5.556685 4.655897 3.400064 3.864318 3.390575 11 H 6.194017 5.388282 3.883408 3.395241 2.151859 12 H 5.308148 4.673027 3.397984 2.145251 1.083614 13 H 3.270951 2.733751 2.147641 1.082727 2.147265 14 H 2.161647 1.096220 2.137122 3.402521 4.546022 15 O 2.304860 1.428307 2.419158 2.881542 4.233794 16 C 2.328127 2.328127 3.628826 4.075515 5.462795 17 O 1.428307 2.304860 3.669170 4.298525 5.652743 18 C 3.480804 3.275036 4.660709 5.304717 6.664848 19 H 4.322108 3.852031 5.064379 5.562833 6.866587 20 H 3.493657 3.108097 4.504270 5.395318 6.709285 21 H 3.965292 4.113480 5.557932 6.182985 7.565013 22 C 3.275036 3.480804 4.476211 4.465159 5.777616 23 H 4.113480 3.965292 4.801375 4.651953 5.885070 24 H 3.852031 4.322108 5.438328 5.489775 6.805300 25 H 3.108097 3.493657 4.227884 3.975526 5.208421 26 C 1.505455 2.583000 3.367449 4.293236 5.340246 27 C 2.509679 3.524825 3.805031 4.523282 5.295591 28 C 3.795364 4.720354 4.954677 5.757780 6.388975 29 C 4.304906 5.146319 5.622318 6.631869 7.366363 30 C 3.805856 4.555506 5.340246 6.482075 7.404392 31 C 2.529431 3.301224 4.293236 5.413917 6.482075 32 H 2.733751 3.270951 4.507029 5.663718 6.839140 33 H 4.673027 5.308148 6.180026 7.390525 8.335868 34 H 5.388282 6.194017 6.608907 7.621883 8.273952 35 H 4.655897 5.556685 5.576006 6.228118 6.670315 36 H 2.703479 3.662416 3.640479 4.037175 4.675072 37 H 1.096220 2.161647 2.698336 2.953635 4.126369 6 7 8 9 10 6 C 0.000000 7 C 1.391049 0.000000 8 C 2.410612 1.391876 0.000000 9 H 3.391015 2.146848 1.084247 0.000000 10 H 2.150061 1.083445 2.147175 2.467848 0.000000 11 H 1.083410 2.150525 3.393621 4.286530 2.480103 12 H 2.150387 3.389597 3.860045 4.944231 4.288114 13 H 3.393721 3.863553 3.385883 4.282884 4.946958 14 H 4.780791 3.982012 2.597220 2.347001 4.654375 15 O 5.021658 4.772465 3.621763 3.929040 5.706269 16 C 6.308625 6.032870 4.809166 4.972408 6.945652 17 O 6.369617 5.966935 4.702576 4.745084 6.813321 18 C 7.382346 6.938089 5.639874 5.575753 7.748657 19 H 7.634301 7.282547 6.063462 6.074312 8.108657 20 H 7.232668 6.598777 5.252930 4.998894 7.298958 21 H 8.315063 7.866308 6.544690 6.436906 8.671805 22 C 6.862182 6.872239 5.809017 6.173652 7.874519 23 H 7.014961 7.117104 6.132235 6.555282 8.130250 24 H 7.881930 7.850025 6.738698 7.021442 8.833547 25 H 6.375841 6.538271 5.603315 6.107532 7.577067 26 C 5.622318 4.954677 3.805031 3.640479 5.576006 27 C 5.449589 4.871788 4.023101 3.978409 5.402692 28 C 6.318967 5.599100 4.871788 4.620613 5.901455 29 C 7.229000 6.318967 5.449589 4.938806 6.520031 30 C 7.366363 6.388975 5.295591 4.675072 6.670315 31 C 6.631869 5.757780 4.523282 4.037175 6.228118 32 H 7.062360 6.178313 4.845218 4.315505 6.683670 33 H 8.251428 7.192227 6.073911 5.332454 7.397806 34 H 8.030426 7.079477 6.310107 5.738557 7.153507 35 H 6.520031 5.901455 5.402692 5.245199 6.121919 36 H 4.938806 4.620613 3.978409 4.212764 5.245199 37 H 4.895333 4.747148 3.772881 4.170620 5.665002 11 12 13 14 15 11 H 0.000000 12 H 2.479468 0.000000 13 H 4.288478 2.469131 0.000000 14 H 5.842988 5.500317 3.754607 0.000000 15 O 6.075355 4.892355 2.614851 2.078677 0.000000 16 C 7.369203 6.049085 3.618470 2.790073 1.437431 17 O 7.434587 6.320340 4.004285 2.696190 2.292353 18 C 8.448661 7.310948 4.951808 3.251558 2.434014 19 H 8.666097 7.435835 5.146004 3.866267 2.738129 20 H 8.300767 7.478387 5.258713 2.724348 2.655925 21 H 9.388341 8.182508 5.762195 4.089967 3.373662 22 C 7.858525 6.112374 3.674277 4.180064 2.397281 23 H 7.970105 6.130231 3.808354 4.631526 2.642625 24 H 8.883686 7.126171 4.698912 4.915446 3.348700 25 H 7.325753 5.440592 3.085275 4.391328 2.656842 26 C 6.608907 6.180026 4.507029 2.698336 3.669170 27 C 6.310107 6.073911 4.845218 3.772881 4.702576 28 C 7.079477 7.192227 6.178313 4.747148 5.966935 29 C 8.030426 8.251428 7.062360 4.895333 6.369617 30 C 8.273952 8.335868 6.839140 4.126369 5.652743 31 C 7.621883 7.390525 5.663718 2.953635 4.298525 32 H 8.095454 7.748252 5.826393 2.754965 4.004285 33 H 9.159000 9.295814 7.748252 4.722129 6.320340 34 H 8.762763 9.159000 8.095454 5.885182 7.434587 35 H 7.153507 7.397806 6.683670 5.665002 6.813321 36 H 5.738557 5.332454 4.315505 4.170620 4.745084 37 H 5.885182 4.722129 2.754965 3.046404 2.696190 16 17 18 19 20 16 C 0.000000 17 O 1.437431 0.000000 18 C 1.520778 2.397281 0.000000 19 H 2.155311 3.348700 1.090972 0.000000 20 H 2.156147 2.656842 1.090418 1.775053 0.000000 21 H 2.155185 2.642625 1.091248 1.772749 1.773231 22 C 1.520778 2.434014 2.535950 2.758188 3.474759 23 H 2.155185 3.373662 2.817773 2.598783 3.784521 24 H 2.155311 2.738129 2.758188 3.048163 3.773461 25 H 2.156147 2.655925 3.474759 3.773461 4.294319 26 C 3.628826 2.419158 4.476211 5.438328 4.227884 27 C 4.809166 3.621763 5.809017 6.738698 5.603315 28 C 6.032870 4.772465 6.872239 7.850025 6.538271 29 C 6.308625 5.021658 6.862182 7.881930 6.375841 30 C 5.462795 4.233794 5.777616 6.805300 5.208421 31 C 4.075515 2.881542 4.465159 5.489775 3.975526 32 H 3.618470 2.614851 3.674277 4.698912 3.085275 33 H 6.049085 4.892355 6.112374 7.126171 5.440592 34 H 7.369203 6.075355 7.858525 8.883686 7.325753 35 H 6.945652 5.706269 7.874519 8.833547 7.577067 36 H 4.972408 3.929040 6.173652 7.021442 6.107532 37 H 2.790073 2.078677 4.180064 4.915446 4.391328 21 22 23 24 25 21 H 0.000000 22 C 2.817773 0.000000 23 H 3.234468 1.091248 0.000000 24 H 2.598783 1.090972 1.772749 0.000000 25 H 3.784521 1.090418 1.773231 1.775053 0.000000 26 C 4.801375 4.660709 5.557932 5.064379 4.504270 27 C 6.132235 5.639874 6.544690 6.063462 5.252930 28 C 7.117104 6.938089 7.866308 7.282547 6.598777 29 C 7.014961 7.382346 8.315063 7.634301 7.232668 30 C 5.885070 6.664848 7.565013 6.866587 6.709285 31 C 4.651953 5.304717 6.182985 5.562833 5.395318 32 H 3.808354 4.951808 5.762195 5.146004 5.258713 33 H 6.130231 7.310948 8.182508 7.435835 7.478387 34 H 7.970105 8.448661 9.388341 8.666097 8.300767 35 H 8.130250 7.748657 8.671805 8.108657 7.298958 36 H 6.555282 5.575753 6.436906 6.074312 4.998894 37 H 4.631526 3.251558 4.089967 3.866267 2.724348 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.421718 1.391876 0.000000 29 C 2.800001 2.410612 1.391049 0.000000 30 C 2.419042 2.776463 2.406337 1.392772 0.000000 31 C 1.396284 2.404384 2.780894 2.413325 1.390445 32 H 2.147641 3.385883 3.863553 3.393721 2.147265 33 H 3.397984 3.860045 3.389597 2.150387 1.083614 34 H 3.883408 3.393621 2.150525 1.083410 2.151859 35 H 3.400064 2.147175 1.083445 2.150061 3.390575 36 H 2.148689 1.084247 2.146848 3.391015 3.860669 37 H 2.137122 2.597220 3.982012 4.780791 4.546022 31 32 33 34 35 31 C 0.000000 32 H 1.082727 0.000000 33 H 2.145251 2.469131 0.000000 34 H 3.395241 4.288478 2.479468 0.000000 35 H 3.864318 4.946958 4.288114 2.480103 0.000000 36 H 3.388076 4.282884 4.944231 4.286530 2.467848 37 H 3.402521 3.754607 5.500317 5.842988 4.654375 36 37 36 H 0.000000 37 H 2.347001 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651409 -0.415601 0.567352 2 6 0 -0.651409 0.415601 0.567352 3 6 0 -0.719581 1.522213 -0.451057 4 6 0 0.000000 2.706959 -0.283159 5 6 0 -0.043746 3.701938 -1.253437 6 6 0 -0.803658 3.524024 -2.406994 7 6 0 -1.525314 2.347530 -2.580461 8 6 0 -1.486096 1.355675 -1.604754 9 1 0 -2.058813 0.445124 -1.740708 10 1 0 -2.124884 2.203257 -3.471278 11 1 0 -0.837816 4.300531 -3.161744 12 1 0 0.514266 4.619369 -1.107972 13 1 0 0.583043 2.854256 0.617210 14 1 0 -1.500237 -0.263505 0.425914 15 8 0 -0.656383 0.939618 1.896051 16 6 0 0.000000 0.000000 2.763512 17 8 0 0.656383 -0.939618 1.896051 18 6 0 -1.016816 -0.757527 3.603157 19 1 0 -1.522256 -0.074575 4.287500 20 1 0 -1.760817 -1.228746 2.960175 21 1 0 -0.517986 -1.532037 4.188074 22 6 0 1.016816 0.757527 3.603157 23 1 0 0.517986 1.532037 4.188074 24 1 0 1.522256 0.074575 4.287500 25 1 0 1.760817 1.228746 2.960175 26 6 0 0.719581 -1.522213 -0.451057 27 6 0 1.486096 -1.355675 -1.604754 28 6 0 1.525314 -2.347530 -2.580461 29 6 0 0.803658 -3.524024 -2.406994 30 6 0 0.043746 -3.701938 -1.253437 31 6 0 -0.000000 -2.706959 -0.283159 32 1 0 -0.583043 -2.854256 0.617210 33 1 0 -0.514266 -4.619369 -1.107972 34 1 0 0.837816 -4.300531 -3.161744 35 1 0 2.124884 -2.203257 -3.471278 36 1 0 2.058813 -0.445124 -1.740708 37 1 0 1.500237 0.263505 0.425914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4077080 0.3564905 0.2170380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.6480063526 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.48D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.26D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999967 -0.000000 0.000000 -0.008181 Ang= -0.94 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2678 2003. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2121 897. Error on total polarization charges = 0.01729 SCF Done: E(RB3LYP) = -809.338484379 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000196471 0.000041109 0.000118849 2 6 0.000019251 -0.000199800 -0.000118849 3 6 -0.000077322 0.000373042 0.000067174 4 6 0.000219733 -0.000211522 -0.000053584 5 6 -0.000094824 -0.000065509 -0.000031122 6 6 -0.000079238 0.000114533 0.000048489 7 6 0.000139259 -0.000091176 -0.000011117 8 6 -0.000041086 -0.000056925 0.000019398 9 1 -0.000061403 0.000030092 -0.000031382 10 1 0.000002893 0.000070230 0.000045439 11 1 0.000084103 0.000004214 0.000026157 12 1 0.000061060 -0.000054081 -0.000006589 13 1 -0.000078830 -0.000032815 -0.000008222 14 1 -0.000112002 0.000111470 0.000031609 15 8 -0.000262575 -0.000151592 0.000074944 16 6 0.000613212 0.000549100 0.000000000 17 8 -0.000179551 -0.000244310 -0.000074944 18 6 -0.000047587 -0.000132911 -0.000051700 19 1 -0.000029996 -0.000028938 0.000098104 20 1 0.000028304 0.000121410 0.000040452 21 1 -0.000071273 0.000031739 -0.000087950 22 6 -0.000137338 -0.000032680 0.000051700 23 1 0.000023708 -0.000074332 0.000087950 24 1 -0.000032061 -0.000026632 -0.000098104 25 1 0.000123787 0.000014779 -0.000040452 26 6 0.000362275 -0.000117882 -0.000067174 27 6 -0.000061098 -0.000034576 -0.000019398 28 6 -0.000075307 0.000148442 0.000011117 29 6 0.000105124 -0.000091354 -0.000048489 30 6 -0.000075540 -0.000087044 0.000031122 31 6 -0.000186072 0.000241664 0.000053584 32 1 -0.000041286 -0.000074743 0.000008222 33 1 -0.000047037 0.000066638 0.000006589 34 1 0.000013438 0.000083129 -0.000026157 35 1 0.000070122 -0.000004848 -0.000045439 36 1 0.000023156 -0.000064340 0.000031382 37 1 0.000098475 -0.000123583 -0.000031609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613212 RMS 0.000129506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272443 RMS 0.000064445 Search for a local minimum. Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.09D-05 DEPred=-5.84D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3565D-01 Trust test= 1.21D+00 RLast= 2.12D-01 DXMaxT set to 6.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00198 0.00415 0.00416 0.00648 0.00844 Eigenvalues --- 0.01339 0.01506 0.01517 0.02093 0.02102 Eigenvalues --- 0.02115 0.02119 0.02122 0.02124 0.02136 Eigenvalues --- 0.02138 0.02138 0.02139 0.02143 0.02146 Eigenvalues --- 0.02146 0.02148 0.02148 0.02167 0.04579 Eigenvalues --- 0.04604 0.04961 0.04964 0.05293 0.05697 Eigenvalues --- 0.05698 0.05721 0.05767 0.07620 0.08672 Eigenvalues --- 0.08752 0.09580 0.14031 0.14930 0.15922 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16017 0.16147 Eigenvalues --- 0.16224 0.19936 0.20340 0.21987 0.22000 Eigenvalues --- 0.22000 0.22004 0.23453 0.23472 0.24895 Eigenvalues --- 0.24989 0.25835 0.29745 0.29945 0.31460 Eigenvalues --- 0.31545 0.33515 0.33673 0.34277 0.34288 Eigenvalues --- 0.34303 0.34331 0.34350 0.34636 0.35129 Eigenvalues --- 0.35139 0.35161 0.35168 0.35182 0.35183 Eigenvalues --- 0.35183 0.35319 0.35381 0.35845 0.36566 Eigenvalues --- 0.37886 0.40549 0.40926 0.41855 0.41864 Eigenvalues --- 0.41888 0.41956 0.45736 0.45867 0.45931 Eigenvalues --- 0.46241 0.46276 0.46292 0.46438 0.48957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.11643338D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93043 0.40386 -0.33428 Iteration 1 RMS(Cart)= 0.00869026 RMS(Int)= 0.00002181 Iteration 2 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 1.92D-10 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92036 0.00001 -0.00101 0.00076 -0.00025 2.92011 R2 2.69911 -0.00002 0.00040 -0.00002 0.00038 2.69949 R3 2.84490 0.00010 -0.00038 0.00058 0.00021 2.84510 R4 2.07156 0.00016 -0.00053 0.00085 0.00032 2.07188 R5 2.84490 0.00010 -0.00038 0.00058 0.00021 2.84510 R6 2.07156 0.00016 -0.00053 0.00085 0.00032 2.07188 R7 2.69911 -0.00002 0.00040 -0.00002 0.00038 2.69949 R8 2.63859 0.00027 -0.00017 0.00072 0.00055 2.63914 R9 2.63635 -0.00003 -0.00010 0.00001 -0.00009 2.63626 R10 2.62756 -0.00001 -0.00008 0.00003 -0.00005 2.62751 R11 2.04606 0.00006 -0.00001 0.00022 0.00021 2.04627 R12 2.63196 0.00014 0.00004 0.00029 0.00033 2.63229 R13 2.04773 0.00008 -0.00014 0.00034 0.00019 2.04792 R14 2.62870 0.00000 -0.00006 0.00003 -0.00002 2.62868 R15 2.04735 0.00009 -0.00015 0.00036 0.00021 2.04756 R16 2.63026 0.00014 0.00000 0.00033 0.00033 2.63060 R17 2.04741 0.00008 -0.00014 0.00032 0.00018 2.04760 R18 2.04893 0.00006 -0.00009 0.00026 0.00017 2.04910 R19 2.71635 -0.00018 0.00059 -0.00083 -0.00025 2.71611 R20 2.71635 -0.00018 0.00059 -0.00083 -0.00025 2.71611 R21 2.87385 0.00011 -0.00061 0.00084 0.00023 2.87409 R22 2.87385 0.00011 -0.00061 0.00084 0.00023 2.87409 R23 2.06164 0.00010 -0.00025 0.00051 0.00026 2.06190 R24 2.06059 0.00013 -0.00031 0.00059 0.00028 2.06087 R25 2.06216 0.00011 -0.00023 0.00050 0.00028 2.06244 R26 2.06216 0.00011 -0.00023 0.00050 0.00028 2.06244 R27 2.06164 0.00010 -0.00025 0.00051 0.00026 2.06190 R28 2.06059 0.00013 -0.00031 0.00059 0.00028 2.06087 R29 2.63635 -0.00003 -0.00010 0.00001 -0.00009 2.63626 R30 2.63859 0.00027 -0.00017 0.00072 0.00055 2.63914 R31 2.63026 0.00014 0.00000 0.00033 0.00033 2.63060 R32 2.04893 0.00006 -0.00009 0.00026 0.00017 2.04910 R33 2.62870 0.00000 -0.00006 0.00003 -0.00002 2.62868 R34 2.04741 0.00008 -0.00014 0.00032 0.00018 2.04760 R35 2.63196 0.00014 0.00004 0.00029 0.00033 2.63229 R36 2.04735 0.00009 -0.00015 0.00036 0.00021 2.04756 R37 2.62756 -0.00001 -0.00008 0.00003 -0.00005 2.62751 R38 2.04773 0.00008 -0.00014 0.00034 0.00019 2.04792 R39 2.04606 0.00006 -0.00001 0.00022 0.00021 2.04627 A1 1.77243 0.00001 0.00028 0.00030 0.00058 1.77300 A2 2.01921 -0.00002 0.00036 -0.00055 -0.00019 2.01902 A3 1.89608 -0.00001 -0.00015 0.00023 0.00008 1.89617 A4 1.93849 -0.00001 -0.00057 0.00013 -0.00044 1.93805 A5 1.92262 -0.00002 0.00036 -0.00069 -0.00033 1.92229 A6 1.91031 0.00005 -0.00023 0.00052 0.00028 1.91059 A7 2.01921 -0.00002 0.00036 -0.00055 -0.00019 2.01902 A8 1.89608 -0.00001 -0.00015 0.00023 0.00008 1.89617 A9 1.77243 0.00001 0.00028 0.00030 0.00058 1.77300 A10 1.91031 0.00005 -0.00023 0.00052 0.00028 1.91059 A11 1.93849 -0.00001 -0.00057 0.00013 -0.00044 1.93805 A12 1.92262 -0.00002 0.00036 -0.00069 -0.00033 1.92229 A13 2.11650 -0.00019 0.00023 -0.00099 -0.00076 2.11574 A14 2.09042 0.00018 -0.00014 0.00092 0.00077 2.09120 A15 2.07588 0.00001 -0.00009 0.00008 -0.00001 2.07587 A16 2.10255 -0.00001 0.00010 -0.00005 0.00005 2.10260 A17 2.08626 -0.00005 0.00052 -0.00058 -0.00006 2.08621 A18 2.09426 0.00006 -0.00062 0.00062 -0.00000 2.09426 A19 2.09870 -0.00002 -0.00003 -0.00010 -0.00013 2.09857 A20 2.08974 0.00002 -0.00001 0.00014 0.00013 2.08987 A21 2.09474 0.00000 0.00004 -0.00004 0.00000 2.09474 A22 2.08791 0.00003 -0.00002 0.00013 0.00011 2.08802 A23 2.09744 -0.00002 0.00001 -0.00010 -0.00010 2.09735 A24 2.09780 -0.00001 0.00002 -0.00002 -0.00001 2.09779 A25 2.09515 0.00002 -0.00008 0.00009 0.00001 2.09516 A26 2.09699 0.00001 0.00000 0.00006 0.00006 2.09705 A27 2.09102 -0.00003 0.00008 -0.00015 -0.00007 2.09094 A28 2.10612 -0.00002 0.00012 -0.00015 -0.00003 2.10609 A29 2.08767 -0.00003 0.00011 -0.00035 -0.00024 2.08743 A30 2.08939 0.00005 -0.00023 0.00050 0.00027 2.08967 A31 1.89651 -0.00008 -0.00065 0.00019 -0.00046 1.89605 A32 1.84588 0.00017 0.00028 0.00076 0.00105 1.84693 A33 1.93209 -0.00004 0.00019 -0.00025 -0.00006 1.93203 A34 1.88904 -0.00008 -0.00026 -0.00012 -0.00038 1.88865 A35 1.88904 -0.00008 -0.00026 -0.00012 -0.00038 1.88865 A36 1.93209 -0.00004 0.00019 -0.00025 -0.00006 1.93203 A37 1.97179 0.00008 -0.00012 0.00003 -0.00009 1.97170 A38 1.89651 -0.00008 -0.00065 0.00019 -0.00046 1.89605 A39 1.92226 0.00004 -0.00039 0.00066 0.00027 1.92253 A40 1.92399 -0.00007 0.00054 -0.00092 -0.00037 1.92362 A41 1.92180 0.00003 -0.00025 0.00042 0.00017 1.92197 A42 1.90107 -0.00000 0.00024 -0.00041 -0.00017 1.90090 A43 1.89638 0.00001 -0.00027 0.00051 0.00024 1.89661 A44 1.89784 0.00000 0.00013 -0.00027 -0.00014 1.89770 A45 1.92180 0.00003 -0.00025 0.00042 0.00017 1.92197 A46 1.92226 0.00004 -0.00039 0.00066 0.00027 1.92253 A47 1.92399 -0.00007 0.00054 -0.00092 -0.00037 1.92362 A48 1.89638 0.00001 -0.00027 0.00051 0.00024 1.89661 A49 1.89784 0.00000 0.00013 -0.00027 -0.00014 1.89770 A50 1.90107 -0.00000 0.00024 -0.00041 -0.00017 1.90090 A51 2.09042 0.00018 -0.00014 0.00092 0.00077 2.09120 A52 2.11650 -0.00019 0.00023 -0.00099 -0.00076 2.11574 A53 2.07588 0.00001 -0.00009 0.00008 -0.00001 2.07587 A54 2.10612 -0.00002 0.00012 -0.00015 -0.00003 2.10609 A55 2.08767 -0.00003 0.00011 -0.00035 -0.00024 2.08743 A56 2.08939 0.00005 -0.00023 0.00050 0.00027 2.08967 A57 2.09515 0.00002 -0.00008 0.00009 0.00001 2.09516 A58 2.09102 -0.00003 0.00008 -0.00015 -0.00007 2.09094 A59 2.09699 0.00001 0.00000 0.00006 0.00006 2.09705 A60 2.08791 0.00003 -0.00002 0.00013 0.00011 2.08802 A61 2.09780 -0.00001 0.00002 -0.00002 -0.00001 2.09779 A62 2.09744 -0.00002 0.00001 -0.00010 -0.00010 2.09735 A63 2.09870 -0.00002 -0.00003 -0.00010 -0.00013 2.09857 A64 2.09474 0.00000 0.00004 -0.00004 0.00000 2.09474 A65 2.08974 0.00002 -0.00001 0.00014 0.00013 2.08987 A66 2.10255 -0.00001 0.00010 -0.00005 0.00005 2.10260 A67 2.08626 -0.00005 0.00052 -0.00058 -0.00006 2.08621 A68 2.09426 0.00006 -0.00062 0.00062 -0.00000 2.09426 D1 2.73908 -0.00003 0.00047 -0.00220 -0.00173 2.73735 D2 -1.38822 0.00001 0.00030 -0.00173 -0.00142 -1.38964 D3 0.63834 -0.00002 0.00079 -0.00227 -0.00148 0.63685 D4 -1.44336 -0.00005 0.00016 -0.00213 -0.00197 -1.44533 D5 0.71253 -0.00001 -0.00001 -0.00166 -0.00167 0.71086 D6 2.73908 -0.00003 0.00047 -0.00220 -0.00173 2.73735 D7 0.71253 -0.00001 -0.00001 -0.00166 -0.00167 0.71086 D8 2.86842 0.00003 -0.00018 -0.00118 -0.00137 2.86705 D9 -1.38822 0.00001 0.00030 -0.00173 -0.00142 -1.38964 D10 -0.53054 0.00004 -0.00044 0.00188 0.00144 -0.52910 D11 -2.68723 0.00006 -0.00075 0.00229 0.00154 -2.68569 D12 1.47646 0.00002 -0.00032 0.00202 0.00170 1.47816 D13 1.80788 0.00003 0.01017 0.00034 0.01051 1.81838 D14 -1.30395 0.00003 0.01051 -0.00000 0.01051 -1.29344 D15 -2.46723 0.00002 0.01036 0.00045 0.01081 -2.45641 D16 0.70413 0.00002 0.01070 0.00012 0.01082 0.71494 D17 -0.34054 0.00002 0.01029 0.00002 0.01031 -0.33023 D18 2.83082 0.00002 0.01063 -0.00032 0.01031 2.84113 D19 -1.30395 0.00003 0.01051 -0.00000 0.01051 -1.29344 D20 1.80788 0.00003 0.01017 0.00034 0.01051 1.81838 D21 2.83082 0.00002 0.01063 -0.00032 0.01031 2.84113 D22 -0.34054 0.00002 0.01029 0.00002 0.01031 -0.33023 D23 0.70413 0.00002 0.01070 0.00012 0.01082 0.71494 D24 -2.46723 0.00002 0.01036 0.00045 0.01081 -2.45641 D25 -0.53054 0.00004 -0.00044 0.00188 0.00144 -0.52910 D26 -2.68723 0.00006 -0.00075 0.00229 0.00154 -2.68569 D27 1.47646 0.00002 -0.00032 0.00202 0.00170 1.47816 D28 3.10800 0.00001 0.00068 -0.00042 0.00026 3.10826 D29 -0.04973 -0.00001 0.00050 -0.00079 -0.00029 -0.05002 D30 -0.00408 0.00000 0.00102 -0.00076 0.00025 -0.00382 D31 3.12138 -0.00001 0.00084 -0.00114 -0.00030 3.12109 D32 -3.10230 -0.00000 -0.00026 0.00006 -0.00020 -3.10250 D33 0.04207 -0.00000 -0.00031 -0.00006 -0.00037 0.04170 D34 0.01022 -0.00000 -0.00058 0.00037 -0.00021 0.01001 D35 -3.12859 -0.00001 -0.00064 0.00025 -0.00038 -3.12898 D36 -0.00403 0.00000 -0.00055 0.00051 -0.00004 -0.00407 D37 3.13472 0.00001 -0.00060 0.00086 0.00026 3.13498 D38 -3.12942 0.00002 -0.00038 0.00090 0.00051 -3.12890 D39 0.00934 0.00002 -0.00043 0.00124 0.00081 0.01014 D40 0.00607 -0.00001 -0.00036 0.00014 -0.00022 0.00585 D41 3.14037 0.00001 0.00020 0.00007 0.00027 3.14063 D42 -3.13268 -0.00001 -0.00031 -0.00020 -0.00052 -3.13319 D43 0.00163 0.00000 0.00024 -0.00028 -0.00003 0.00159 D44 0.00004 0.00001 0.00079 -0.00053 0.00026 0.00030 D45 3.13394 -0.00000 0.00057 -0.00060 -0.00003 3.13391 D46 -3.13426 -0.00001 0.00024 -0.00046 -0.00023 -3.13449 D47 -0.00036 -0.00002 0.00001 -0.00052 -0.00051 -0.00087 D48 -0.00826 -0.00000 -0.00032 0.00028 -0.00004 -0.00831 D49 3.13055 0.00000 -0.00027 0.00039 0.00013 3.13067 D50 3.14099 0.00001 -0.00010 0.00034 0.00024 3.14124 D51 -0.00338 0.00001 -0.00004 0.00045 0.00041 -0.00297 D52 0.22053 -0.00001 0.00006 -0.00071 -0.00065 0.21988 D53 -1.82175 0.00001 0.00010 -0.00087 -0.00077 -1.82252 D54 2.29163 -0.00001 0.00030 -0.00066 -0.00036 2.29127 D55 0.22053 -0.00001 0.00006 -0.00071 -0.00065 0.21988 D56 2.29163 -0.00001 0.00030 -0.00066 -0.00036 2.29127 D57 -1.82175 0.00001 0.00010 -0.00087 -0.00077 -1.82252 D58 -1.14357 0.00009 -0.00012 0.00029 0.00016 -1.14340 D59 0.95467 0.00007 0.00027 -0.00038 -0.00011 0.95456 D60 3.04860 0.00005 0.00062 -0.00103 -0.00041 3.04819 D61 3.12410 -0.00004 -0.00042 -0.00042 -0.00084 3.12326 D62 -1.06085 -0.00007 -0.00002 -0.00109 -0.00112 -1.06197 D63 1.03308 -0.00009 0.00032 -0.00174 -0.00142 1.03166 D64 0.97821 0.00001 -0.00040 -0.00004 -0.00043 0.97777 D65 3.07644 -0.00001 -0.00000 -0.00071 -0.00071 3.07573 D66 -1.11281 -0.00003 0.00034 -0.00135 -0.00101 -1.11382 D67 1.03308 -0.00009 0.00032 -0.00174 -0.00142 1.03166 D68 3.12410 -0.00004 -0.00042 -0.00042 -0.00084 3.12326 D69 -1.06085 -0.00007 -0.00002 -0.00109 -0.00112 -1.06197 D70 3.04860 0.00005 0.00062 -0.00103 -0.00041 3.04819 D71 -1.14357 0.00009 -0.00012 0.00029 0.00016 -1.14340 D72 0.95467 0.00007 0.00027 -0.00038 -0.00011 0.95456 D73 -1.11281 -0.00003 0.00034 -0.00135 -0.00101 -1.11382 D74 0.97821 0.00001 -0.00040 -0.00004 -0.00043 0.97777 D75 3.07644 -0.00001 -0.00000 -0.00071 -0.00071 3.07573 D76 -3.10230 -0.00000 -0.00026 0.00006 -0.00020 -3.10250 D77 0.04207 -0.00000 -0.00031 -0.00006 -0.00037 0.04170 D78 0.01022 -0.00000 -0.00058 0.00037 -0.00021 0.01001 D79 -3.12859 -0.00001 -0.00064 0.00025 -0.00038 -3.12898 D80 3.10800 0.00001 0.00068 -0.00042 0.00026 3.10826 D81 -0.04973 -0.00001 0.00050 -0.00079 -0.00029 -0.05002 D82 -0.00408 0.00000 0.00102 -0.00076 0.00025 -0.00382 D83 3.12138 -0.00001 0.00084 -0.00114 -0.00030 3.12109 D84 -0.00826 -0.00000 -0.00032 0.00028 -0.00004 -0.00831 D85 3.14099 0.00001 -0.00010 0.00034 0.00024 3.14124 D86 3.13055 0.00000 -0.00027 0.00039 0.00013 3.13067 D87 -0.00338 0.00001 -0.00004 0.00045 0.00041 -0.00297 D88 0.00004 0.00001 0.00079 -0.00053 0.00026 0.00030 D89 -3.13426 -0.00001 0.00024 -0.00046 -0.00023 -3.13449 D90 3.13394 -0.00000 0.00057 -0.00060 -0.00003 3.13391 D91 -0.00036 -0.00002 0.00001 -0.00052 -0.00051 -0.00087 D92 0.00607 -0.00001 -0.00036 0.00014 -0.00022 0.00585 D93 -3.13268 -0.00001 -0.00031 -0.00020 -0.00052 -3.13319 D94 3.14037 0.00001 0.00020 0.00007 0.00027 3.14063 D95 0.00163 0.00000 0.00024 -0.00028 -0.00003 0.00159 D96 -0.00403 0.00000 -0.00055 0.00051 -0.00004 -0.00407 D97 -3.12942 0.00002 -0.00038 0.00090 0.00051 -3.12890 D98 3.13472 0.00001 -0.00060 0.00086 0.00026 3.13498 D99 0.00934 0.00002 -0.00043 0.00124 0.00081 0.01014 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.040946 0.001800 NO RMS Displacement 0.008689 0.001200 NO Predicted change in Energy=-3.893922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005034 -0.006631 0.004118 2 6 0 -0.006037 0.005732 1.549287 3 6 0 1.346055 0.021342 2.211348 4 6 0 2.148752 -1.121001 2.245268 5 6 0 3.411339 -1.078551 2.826074 6 6 0 3.890722 0.107780 3.376628 7 6 0 3.096360 1.249354 3.348704 8 6 0 1.829632 1.203081 2.773316 9 1 0 1.210690 2.093359 2.763407 10 1 0 3.458056 2.174810 3.780875 11 1 0 4.874445 0.139352 3.829747 12 1 0 4.021815 -1.973602 2.851396 13 1 0 1.775327 -2.048262 1.828994 14 1 0 -0.589101 0.869976 1.888686 15 8 0 -0.705963 -1.204936 1.840867 16 6 0 -1.636349 -1.465268 0.776703 17 8 0 -1.275271 -0.569158 -0.287461 18 6 0 -3.056396 -1.138274 1.212226 19 1 0 -3.370299 -1.814332 2.009051 20 1 0 -3.111802 -0.112035 1.577049 21 1 0 -3.742084 -1.248421 0.370296 22 6 0 -1.467521 -2.912664 0.341180 23 1 0 -1.652414 -3.582077 1.183109 24 1 0 -2.174002 -3.150306 -0.455646 25 1 0 -0.453602 -3.080602 -0.023644 26 6 0 0.169257 1.335542 -0.657942 27 6 0 1.397012 1.686214 -1.219911 28 6 0 1.582322 2.940168 -1.795298 29 6 0 0.535040 3.855265 -1.823222 30 6 0 -0.696818 3.509266 -1.272668 31 6 0 -0.877874 2.259008 -0.691863 32 1 0 -1.840580 1.989831 -0.275589 33 1 0 -1.519296 4.214479 -1.297991 34 1 0 0.674613 4.829547 -2.276341 35 1 0 2.541944 3.197885 -2.227469 36 1 0 2.213816 0.973111 -1.210002 37 1 0 0.799907 -0.681210 -0.335280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545258 0.000000 3 C 2.582825 1.505564 0.000000 4 C 3.295467 2.529236 1.396575 0.000000 5 C 4.551413 3.805826 2.419307 1.390418 0.000000 6 C 5.146405 4.305151 2.800121 2.413367 1.392947 7 C 4.724410 3.795967 2.421808 2.781028 2.406553 8 C 3.530017 2.510293 1.395049 2.404586 2.776765 9 H 3.671137 2.704200 2.148569 3.388295 3.861062 10 H 5.562907 4.656696 3.400203 3.864549 3.390897 11 H 6.194183 5.388641 3.883641 3.395359 2.152051 12 H 5.301933 4.672991 3.398405 2.145387 1.083715 13 H 3.260731 2.733200 2.147959 1.082840 2.147333 14 H 2.161720 1.096391 2.137550 3.403966 4.547414 15 O 2.305449 1.428507 2.419049 2.884438 4.235420 16 C 2.327798 2.327798 3.628079 4.074579 5.461559 17 O 1.428507 2.305449 3.669344 4.294552 5.649592 18 C 3.480301 3.275218 4.660959 5.306698 6.666308 19 H 4.322084 3.852567 5.065039 5.567443 6.870189 20 H 3.492834 3.108121 4.504733 5.397959 6.711600 21 H 3.964470 4.113510 5.557961 6.183341 7.565128 22 C 3.275218 3.480301 4.474610 4.462403 5.774248 23 H 4.113510 3.964470 4.799242 4.651230 5.882904 24 H 3.852567 4.322084 5.437188 5.486275 6.801314 25 H 3.108121 3.492834 4.225637 3.969917 5.202582 26 C 1.505564 2.582825 3.368204 4.287381 5.336413 27 C 2.510293 3.530017 3.814174 4.522503 5.298248 28 C 3.795967 4.724410 4.962718 5.756745 6.391595 29 C 4.305151 5.146405 5.624452 6.627210 7.364210 30 C 3.805826 4.551413 5.336413 6.473988 7.397615 31 C 2.529236 3.295467 4.287381 5.404782 6.473988 32 H 2.733200 3.260731 4.496047 5.652147 6.827732 33 H 4.672991 5.301933 6.173175 7.380828 8.326779 34 H 5.388641 6.194183 6.611279 7.617550 8.272238 35 H 4.656696 5.562907 5.587814 6.229989 6.676979 36 H 2.704200 3.671137 3.655749 4.040845 4.683299 37 H 1.096391 2.161720 2.697623 2.944831 4.119662 6 7 8 9 10 6 C 0.000000 7 C 1.391036 0.000000 8 C 2.410760 1.392053 0.000000 9 H 3.391333 2.147247 1.084335 0.000000 10 H 2.150169 1.083543 2.147369 2.468304 0.000000 11 H 1.083523 2.150603 3.393884 4.286995 2.480249 12 H 2.150628 3.389871 3.860450 4.944728 4.288481 13 H 3.393904 3.863795 3.386137 4.283103 4.947297 14 H 4.781603 3.982236 2.596883 2.345432 4.654294 15 O 5.021086 4.770196 3.619013 3.924716 5.703102 16 C 6.307346 6.031824 4.808282 4.971565 6.944651 17 O 6.369558 5.969910 4.706337 4.751504 6.817998 18 C 7.382394 6.936982 5.638459 5.572939 7.746778 19 H 7.634606 7.280008 6.060377 6.068325 8.104260 20 H 7.233405 6.597986 5.251510 4.995513 7.297228 21 H 8.314869 7.866010 6.544340 6.436183 8.671365 22 C 6.859140 6.869978 5.807397 6.172542 7.872433 23 H 7.010915 7.112199 6.127899 6.550213 8.124471 24 H 7.879234 7.849000 6.738491 7.022426 8.833178 25 H 6.371874 6.536319 5.602328 6.107978 7.575934 26 C 5.624452 4.962718 3.814174 3.655749 5.587814 27 C 5.462436 4.893962 4.045545 4.008404 5.430883 28 C 6.332452 5.622447 4.893962 4.651558 5.932778 29 C 7.234825 6.332452 5.462436 4.959636 6.540173 30 C 7.364210 6.391595 5.298248 4.683299 6.676979 31 C 6.627210 5.756745 4.522503 4.040845 6.229989 32 H 7.051852 6.169050 4.835830 4.307721 6.675676 33 H 8.245322 7.189438 6.071193 5.333567 7.397916 34 H 8.037070 7.093925 6.323319 5.759615 7.175308 35 H 6.540173 5.932778 5.430883 5.282146 6.163290 36 H 4.959636 4.651558 4.008404 4.248435 5.282146 37 H 4.894273 4.751053 3.778129 4.179575 5.671449 11 12 13 14 15 11 H 0.000000 12 H 2.479661 0.000000 13 H 4.288729 2.469330 0.000000 14 H 5.843959 5.502117 3.756354 0.000000 15 O 6.074842 4.895294 2.620713 2.078751 0.000000 16 C 7.367925 6.047940 3.617559 2.790448 1.437301 17 O 7.434540 6.315378 3.996658 2.697693 2.293055 18 C 8.448786 7.313394 4.955202 3.252417 2.433962 19 H 8.666464 7.441657 5.154086 3.867177 2.738308 20 H 8.301685 7.481837 5.262744 2.724974 2.655578 21 H 9.388199 8.182902 5.762757 4.090772 3.373796 22 C 7.855280 6.108669 3.671082 4.180283 2.396949 23 H 7.965777 6.129213 3.810402 4.631334 2.641820 24 H 8.880711 7.121047 4.693749 4.916348 3.348667 25 H 7.321529 5.433292 3.076705 4.391177 2.656729 26 C 6.611279 6.173175 4.496047 2.697623 3.669344 27 C 6.323319 6.071193 4.835830 3.778129 4.706337 28 C 7.093925 7.189438 6.169050 4.751053 5.969910 29 C 8.037070 8.245322 7.051852 4.894273 6.369558 30 C 8.272238 8.326779 6.827732 4.119662 5.649592 31 C 7.617550 7.380828 5.652147 2.944831 4.294552 32 H 8.085147 7.736569 5.814657 2.739408 3.996658 33 H 9.153157 9.285132 7.736569 4.712311 6.315378 34 H 8.770452 9.153157 8.085147 5.884099 7.434540 35 H 7.175308 7.397916 6.675676 5.671449 6.817998 36 H 5.759615 5.333567 4.307721 4.179575 4.751504 37 H 5.884099 4.712311 2.739408 3.046564 2.697693 16 17 18 19 20 16 C 0.000000 17 O 1.437301 0.000000 18 C 1.520901 2.396949 0.000000 19 H 2.155715 3.348667 1.091109 0.000000 20 H 2.156097 2.656729 1.090565 1.775179 0.000000 21 H 2.155530 2.641820 1.091396 1.773132 1.773381 22 C 1.520901 2.433962 2.536080 2.758385 3.474846 23 H 2.155530 3.373796 2.818544 2.599660 3.784996 24 H 2.155715 2.738308 2.758385 3.048062 3.773912 25 H 2.156097 2.655578 3.474846 3.773912 4.294256 26 C 3.628079 2.419049 4.474610 5.437188 4.225637 27 C 4.808282 3.619013 5.807397 6.738491 5.602328 28 C 6.031824 4.770196 6.869978 7.849000 6.536319 29 C 6.307346 5.021086 6.859140 7.879234 6.371874 30 C 5.461559 4.235420 5.774248 6.801314 5.202582 31 C 4.074579 2.884438 4.462403 5.486275 3.969917 32 H 3.617559 2.620713 3.671082 4.693749 3.076705 33 H 6.047940 4.895294 6.108669 7.121047 5.433292 34 H 7.367925 6.074842 7.855280 8.880711 7.321529 35 H 6.944651 5.703102 7.872433 8.833178 7.575934 36 H 4.971565 3.924716 6.172542 7.022426 6.107978 37 H 2.790448 2.078751 4.180283 4.916348 4.391177 21 22 23 24 25 21 H 0.000000 22 C 2.818544 0.000000 23 H 3.236254 1.091396 0.000000 24 H 2.599660 1.091109 1.773132 0.000000 25 H 3.784996 1.090565 1.773381 1.775179 0.000000 26 C 4.799242 4.660959 5.557961 5.065039 4.504733 27 C 6.127899 5.638459 6.544340 6.060377 5.251510 28 C 7.112199 6.936982 7.866010 7.280008 6.597986 29 C 7.010915 7.382394 8.314869 7.634606 7.233405 30 C 5.882904 6.666308 7.565128 6.870189 6.711600 31 C 4.651230 5.306698 6.183341 5.567443 5.397959 32 H 3.810402 4.955202 5.762757 5.154086 5.262744 33 H 6.129213 7.313394 8.182902 7.441657 7.481837 34 H 7.965777 8.448786 9.388199 8.666464 8.301685 35 H 8.124471 7.746778 8.671365 8.104260 7.297228 36 H 6.550213 5.572939 6.436183 6.068325 4.995513 37 H 4.631334 3.252417 4.090772 3.867177 2.724974 26 27 28 29 30 26 C 0.000000 27 C 1.395049 0.000000 28 C 2.421808 1.392053 0.000000 29 C 2.800121 2.410760 1.391036 0.000000 30 C 2.419307 2.776765 2.406553 1.392947 0.000000 31 C 1.396575 2.404586 2.781028 2.413367 1.390418 32 H 2.147959 3.386137 3.863795 3.393904 2.147333 33 H 3.398405 3.860450 3.389871 2.150628 1.083715 34 H 3.883641 3.393884 2.150603 1.083523 2.152051 35 H 3.400203 2.147369 1.083543 2.150169 3.390897 36 H 2.148569 1.084335 2.147247 3.391333 3.861062 37 H 2.137550 2.596883 3.982236 4.781603 4.547414 31 32 33 34 35 31 C 0.000000 32 H 1.082840 0.000000 33 H 2.145387 2.469330 0.000000 34 H 3.395359 4.288729 2.479661 0.000000 35 H 3.864549 4.947297 4.288481 2.480249 0.000000 36 H 3.388295 4.283103 4.944728 4.286995 2.468304 37 H 3.403966 3.756354 5.502117 5.843959 4.654294 36 37 36 H 0.000000 37 H 2.345432 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653058 -0.412881 0.566134 2 6 0 -0.653058 0.412881 0.566134 3 6 0 -0.724989 1.520063 -0.451558 4 6 0 -0.000000 2.702391 -0.287503 5 6 0 -0.047035 3.698508 -1.256420 6 6 0 -0.815694 3.524247 -2.404939 7 6 0 -1.542383 2.350326 -2.574689 8 6 0 -1.499851 1.357224 -1.600137 9 1 0 -2.076334 0.448481 -1.732935 10 1 0 -2.148716 2.208972 -3.461506 11 1 0 -0.852231 4.301617 -3.158851 12 1 0 0.515373 4.613872 -1.114133 13 1 0 0.589466 2.846944 0.609256 14 1 0 -1.499223 -0.269664 0.423976 15 8 0 -0.661428 0.936504 1.895187 16 6 0 0.000000 0.000000 2.761969 17 8 0 0.661428 -0.936504 1.895187 18 6 0 -1.012775 -0.763029 3.601738 19 1 0 -1.521769 -0.083002 4.286579 20 1 0 -1.754580 -1.237582 2.958421 21 1 0 -0.509996 -1.535656 4.186038 22 6 0 1.012775 0.763029 3.601738 23 1 0 0.509996 1.535656 4.186038 24 1 0 1.521769 0.083002 4.286579 25 1 0 1.754580 1.237582 2.958421 26 6 0 0.724989 -1.520063 -0.451558 27 6 0 1.499851 -1.357224 -1.600137 28 6 0 1.542383 -2.350326 -2.574689 29 6 0 0.815694 -3.524247 -2.404939 30 6 0 0.047035 -3.698508 -1.256420 31 6 0 0.000000 -2.702391 -0.287503 32 1 0 -0.589466 -2.846944 0.609256 33 1 0 -0.515373 -4.613872 -1.114133 34 1 0 0.852231 -4.301617 -3.158851 35 1 0 2.148716 -2.208972 -3.461506 36 1 0 2.076334 -0.448481 -1.732935 37 1 0 1.499223 0.269664 0.423976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4077781 0.3559031 0.2171425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.4914894778 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.47D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.18D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 -0.001214 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21805248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 2677 1047. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2436 213. Error on total polarization charges = 0.01735 SCF Done: E(RB3LYP) = -809.338489599 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000073824 -0.000001048 -0.000016161 2 6 -0.000009161 -0.000073261 0.000016161 3 6 0.000012609 0.000248372 0.000028743 4 6 0.000134401 -0.000121055 0.000008858 5 6 -0.000084643 -0.000028668 -0.000031806 6 6 -0.000051610 0.000090032 0.000015282 7 6 0.000081188 -0.000074529 0.000010874 8 6 -0.000038250 -0.000062720 -0.000016501 9 1 -0.000007577 -0.000005452 -0.000016973 10 1 -0.000009459 0.000011164 0.000010164 11 1 0.000009378 0.000002055 0.000002946 12 1 0.000013873 0.000002019 0.000002806 13 1 -0.000030521 0.000014442 0.000003752 14 1 -0.000014310 0.000025752 0.000024937 15 8 -0.000189696 0.000006217 -0.000123521 16 6 0.000274555 0.000245850 0.000000000 17 8 -0.000014684 -0.000189229 0.000123521 18 6 -0.000095476 -0.000079978 -0.000000825 19 1 -0.000003973 0.000012657 0.000021572 20 1 0.000014143 0.000038520 0.000013719 21 1 -0.000000927 0.000019741 -0.000010375 22 6 -0.000089994 -0.000086100 0.000000825 23 1 0.000019519 -0.000003092 0.000010375 24 1 0.000012143 -0.000005341 -0.000021572 25 1 0.000039842 0.000009821 -0.000013719 26 6 0.000248252 -0.000014784 -0.000028743 27 6 -0.000066546 -0.000031120 0.000016501 28 6 -0.000065148 0.000088892 -0.000010874 29 6 0.000083809 -0.000061199 -0.000015282 30 6 -0.000037804 -0.000080977 0.000031806 31 6 -0.000105539 0.000146899 -0.000008858 32 1 0.000010998 -0.000031924 -0.000003752 33 1 0.000003533 0.000013567 -0.000002806 34 1 0.000003074 0.000009095 -0.000002946 35 1 0.000010056 -0.000010629 -0.000010164 36 1 -0.000006253 -0.000006931 0.000016973 37 1 0.000024022 -0.000017056 -0.000024937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274555 RMS 0.000071089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157213 RMS 0.000031091 Search for a local minimum. Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.22D-06 DEPred=-3.89D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 1.0690D+00 1.1232D-01 Trust test= 1.34D+00 RLast= 3.74D-02 DXMaxT set to 6.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00196 0.00415 0.00415 0.00648 0.00802 Eigenvalues --- 0.01339 0.01506 0.01521 0.02093 0.02101 Eigenvalues --- 0.02114 0.02115 0.02122 0.02122 0.02136 Eigenvalues --- 0.02138 0.02138 0.02139 0.02143 0.02146 Eigenvalues --- 0.02146 0.02148 0.02149 0.02169 0.04579 Eigenvalues --- 0.04623 0.04969 0.04976 0.05291 0.05690 Eigenvalues --- 0.05699 0.05706 0.05719 0.07618 0.08675 Eigenvalues --- 0.08748 0.09736 0.13998 0.14988 0.15844 Eigenvalues --- 0.15981 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16027 0.16050 Eigenvalues --- 0.16229 0.20335 0.20657 0.21978 0.22000 Eigenvalues --- 0.22000 0.22009 0.23428 0.23472 0.24280 Eigenvalues --- 0.24989 0.25594 0.29510 0.29745 0.31376 Eigenvalues --- 0.31460 0.33439 0.33515 0.34173 0.34277 Eigenvalues --- 0.34295 0.34303 0.34350 0.34380 0.35075 Eigenvalues --- 0.35129 0.35144 0.35161 0.35169 0.35182 Eigenvalues --- 0.35183 0.35184 0.35370 0.35381 0.36838 Eigenvalues --- 0.37890 0.40565 0.40926 0.41843 0.41856 Eigenvalues --- 0.41874 0.41888 0.44879 0.45736 0.45931 Eigenvalues --- 0.46122 0.46265 0.46292 0.46438 0.50484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.47873481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92295 -1.00673 0.06413 0.01965 Iteration 1 RMS(Cart)= 0.00341973 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 1.45D-10 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92011 0.00000 0.00025 -0.00025 0.00001 2.92012 R2 2.69949 -0.00000 0.00004 0.00015 0.00019 2.69967 R3 2.84510 0.00004 0.00024 -0.00007 0.00017 2.84527 R4 2.07188 0.00003 0.00034 -0.00023 0.00011 2.07199 R5 2.84510 0.00004 0.00024 -0.00007 0.00017 2.84527 R6 2.07188 0.00003 0.00034 -0.00023 0.00011 2.07199 R7 2.69949 -0.00000 0.00004 0.00015 0.00019 2.69967 R8 2.63914 0.00011 0.00045 -0.00006 0.00039 2.63954 R9 2.63626 -0.00009 -0.00009 -0.00018 -0.00027 2.63599 R10 2.62751 -0.00007 -0.00004 -0.00018 -0.00021 2.62730 R11 2.04627 -0.00000 0.00012 -0.00009 0.00003 2.04630 R12 2.63229 0.00004 0.00020 -0.00001 0.00019 2.63247 R13 2.04792 0.00001 0.00016 -0.00012 0.00004 2.04797 R14 2.62868 -0.00007 -0.00004 -0.00017 -0.00021 2.62847 R15 2.04756 0.00001 0.00018 -0.00012 0.00005 2.04761 R16 2.63060 0.00004 0.00021 -0.00003 0.00017 2.63077 R17 2.04760 0.00001 0.00015 -0.00011 0.00004 2.04764 R18 2.04910 -0.00000 0.00011 -0.00010 0.00001 2.04910 R19 2.71611 -0.00016 -0.00048 -0.00013 -0.00061 2.71549 R20 2.71611 -0.00016 -0.00048 -0.00013 -0.00061 2.71549 R21 2.87409 0.00009 0.00026 0.00016 0.00043 2.87451 R22 2.87409 0.00009 0.00026 0.00016 0.00043 2.87451 R23 2.06190 0.00001 0.00021 -0.00017 0.00004 2.06194 R24 2.06087 0.00004 0.00027 -0.00011 0.00016 2.06103 R25 2.06244 0.00001 0.00023 -0.00021 0.00002 2.06246 R26 2.06244 0.00001 0.00023 -0.00021 0.00002 2.06246 R27 2.06190 0.00001 0.00021 -0.00017 0.00004 2.06194 R28 2.06087 0.00004 0.00027 -0.00011 0.00016 2.06103 R29 2.63626 -0.00009 -0.00009 -0.00018 -0.00027 2.63599 R30 2.63914 0.00011 0.00045 -0.00006 0.00039 2.63954 R31 2.63060 0.00004 0.00021 -0.00003 0.00017 2.63077 R32 2.04910 -0.00000 0.00011 -0.00010 0.00001 2.04910 R33 2.62868 -0.00007 -0.00004 -0.00017 -0.00021 2.62847 R34 2.04760 0.00001 0.00015 -0.00011 0.00004 2.04764 R35 2.63229 0.00004 0.00020 -0.00001 0.00019 2.63247 R36 2.04756 0.00001 0.00018 -0.00012 0.00005 2.04761 R37 2.62751 -0.00007 -0.00004 -0.00018 -0.00021 2.62730 R38 2.04792 0.00001 0.00016 -0.00012 0.00004 2.04797 R39 2.04627 -0.00000 0.00012 -0.00009 0.00003 2.04630 A1 1.77300 -0.00004 0.00050 -0.00020 0.00029 1.77330 A2 2.01902 -0.00002 -0.00021 -0.00016 -0.00036 2.01866 A3 1.89617 0.00002 0.00000 0.00018 0.00018 1.89635 A4 1.93805 0.00005 -0.00027 0.00030 0.00003 1.93808 A5 1.92229 -0.00001 -0.00038 0.00030 -0.00007 1.92222 A6 1.91059 0.00000 0.00033 -0.00037 -0.00004 1.91055 A7 2.01902 -0.00002 -0.00021 -0.00016 -0.00036 2.01866 A8 1.89617 0.00002 0.00000 0.00018 0.00018 1.89635 A9 1.77300 -0.00004 0.00050 -0.00020 0.00029 1.77330 A10 1.91059 0.00000 0.00033 -0.00037 -0.00004 1.91055 A11 1.93805 0.00005 -0.00027 0.00030 0.00003 1.93808 A12 1.92229 -0.00001 -0.00038 0.00030 -0.00007 1.92222 A13 2.11574 -0.00009 -0.00060 0.00004 -0.00056 2.11518 A14 2.09120 0.00008 0.00057 -0.00004 0.00053 2.09173 A15 2.07587 0.00001 0.00003 0.00001 0.00005 2.07592 A16 2.10260 -0.00001 -0.00000 -0.00003 -0.00004 2.10257 A17 2.08621 -0.00003 -0.00025 0.00006 -0.00018 2.08602 A18 2.09426 0.00004 0.00025 -0.00003 0.00022 2.09447 A19 2.09857 -0.00001 -0.00009 0.00002 -0.00006 2.09851 A20 2.08987 0.00002 0.00011 0.00002 0.00013 2.09000 A21 2.09474 -0.00001 -0.00002 -0.00005 -0.00007 2.09467 A22 2.08802 0.00001 0.00008 0.00000 0.00008 2.08811 A23 2.09735 -0.00001 -0.00006 -0.00000 -0.00007 2.09728 A24 2.09779 -0.00000 -0.00001 0.00000 -0.00001 2.09778 A25 2.09516 0.00001 0.00005 -0.00004 0.00001 2.09517 A26 2.09705 0.00000 0.00005 0.00002 0.00007 2.09712 A27 2.09094 -0.00001 -0.00010 0.00002 -0.00007 2.09087 A28 2.10609 -0.00001 -0.00007 0.00003 -0.00004 2.10605 A29 2.08743 -0.00001 -0.00018 0.00006 -0.00013 2.08730 A30 2.08967 0.00002 0.00025 -0.00009 0.00016 2.08983 A31 1.89605 0.00003 -0.00028 0.00072 0.00044 1.89649 A32 1.84693 0.00002 0.00103 -0.00083 0.00020 1.84713 A33 1.93203 -0.00002 -0.00011 -0.00001 -0.00011 1.93192 A34 1.88865 0.00001 -0.00032 0.00038 0.00006 1.88871 A35 1.88865 0.00001 -0.00032 0.00038 0.00006 1.88871 A36 1.93203 -0.00002 -0.00011 -0.00001 -0.00011 1.93192 A37 1.97170 0.00000 -0.00011 0.00003 -0.00008 1.97162 A38 1.89605 0.00003 -0.00028 0.00072 0.00044 1.89649 A39 1.92253 0.00002 0.00024 -0.00000 0.00023 1.92276 A40 1.92362 -0.00003 -0.00049 0.00014 -0.00035 1.92327 A41 1.92197 0.00001 0.00021 -0.00011 0.00010 1.92208 A42 1.90090 -0.00000 -0.00015 -0.00003 -0.00018 1.90072 A43 1.89661 0.00001 0.00030 -0.00002 0.00028 1.89690 A44 1.89770 0.00000 -0.00011 0.00002 -0.00009 1.89761 A45 1.92197 0.00001 0.00021 -0.00011 0.00010 1.92208 A46 1.92253 0.00002 0.00024 -0.00000 0.00023 1.92276 A47 1.92362 -0.00003 -0.00049 0.00014 -0.00035 1.92327 A48 1.89661 0.00001 0.00030 -0.00002 0.00028 1.89690 A49 1.89770 0.00000 -0.00011 0.00002 -0.00009 1.89761 A50 1.90090 -0.00000 -0.00015 -0.00003 -0.00018 1.90072 A51 2.09120 0.00008 0.00057 -0.00004 0.00053 2.09173 A52 2.11574 -0.00009 -0.00060 0.00004 -0.00056 2.11518 A53 2.07587 0.00001 0.00003 0.00001 0.00005 2.07592 A54 2.10609 -0.00001 -0.00007 0.00003 -0.00004 2.10605 A55 2.08743 -0.00001 -0.00018 0.00006 -0.00013 2.08730 A56 2.08967 0.00002 0.00025 -0.00009 0.00016 2.08983 A57 2.09516 0.00001 0.00005 -0.00004 0.00001 2.09517 A58 2.09094 -0.00001 -0.00010 0.00002 -0.00007 2.09087 A59 2.09705 0.00000 0.00005 0.00002 0.00007 2.09712 A60 2.08802 0.00001 0.00008 0.00000 0.00008 2.08811 A61 2.09779 -0.00000 -0.00001 0.00000 -0.00001 2.09778 A62 2.09735 -0.00001 -0.00006 -0.00000 -0.00007 2.09728 A63 2.09857 -0.00001 -0.00009 0.00002 -0.00006 2.09851 A64 2.09474 -0.00001 -0.00002 -0.00005 -0.00007 2.09467 A65 2.08987 0.00002 0.00011 0.00002 0.00013 2.09000 A66 2.10260 -0.00001 -0.00000 -0.00003 -0.00004 2.10257 A67 2.08621 -0.00003 -0.00025 0.00006 -0.00018 2.08602 A68 2.09426 0.00004 0.00025 -0.00003 0.00022 2.09447 D1 2.73735 -0.00002 -0.00188 -0.00034 -0.00222 2.73513 D2 -1.38964 -0.00002 -0.00159 -0.00080 -0.00239 -1.39203 D3 0.63685 -0.00004 -0.00178 -0.00048 -0.00226 0.63459 D4 -1.44533 0.00000 -0.00199 -0.00019 -0.00218 -1.44751 D5 0.71086 0.00000 -0.00170 -0.00065 -0.00235 0.70851 D6 2.73735 -0.00002 -0.00188 -0.00034 -0.00222 2.73513 D7 0.71086 0.00000 -0.00170 -0.00065 -0.00235 0.70851 D8 2.86705 0.00001 -0.00141 -0.00112 -0.00252 2.86453 D9 -1.38964 -0.00002 -0.00159 -0.00080 -0.00239 -1.39203 D10 -0.52910 0.00001 0.00166 0.00008 0.00174 -0.52737 D11 -2.68569 0.00003 0.00174 0.00024 0.00198 -2.68371 D12 1.47816 0.00001 0.00176 0.00030 0.00206 1.48022 D13 1.81838 0.00002 0.00372 0.00017 0.00389 1.82227 D14 -1.29344 0.00002 0.00368 -0.00024 0.00344 -1.29001 D15 -2.45641 -0.00001 0.00403 0.00002 0.00405 -2.45237 D16 0.71494 -0.00001 0.00399 -0.00040 0.00360 0.71854 D17 -0.33023 0.00001 0.00360 0.00034 0.00394 -0.32629 D18 2.84113 0.00000 0.00356 -0.00007 0.00349 2.84462 D19 -1.29344 0.00002 0.00368 -0.00024 0.00344 -1.29001 D20 1.81838 0.00002 0.00372 0.00017 0.00389 1.82227 D21 2.84113 0.00000 0.00356 -0.00007 0.00349 2.84462 D22 -0.33023 0.00001 0.00360 0.00034 0.00394 -0.32629 D23 0.71494 -0.00001 0.00399 -0.00040 0.00360 0.71854 D24 -2.45641 -0.00001 0.00403 0.00002 0.00405 -2.45237 D25 -0.52910 0.00001 0.00166 0.00008 0.00174 -0.52737 D26 -2.68569 0.00003 0.00174 0.00024 0.00198 -2.68371 D27 1.47816 0.00001 0.00176 0.00030 0.00206 1.48022 D28 3.10826 0.00001 0.00019 0.00029 0.00047 3.10873 D29 -0.05002 0.00000 -0.00026 0.00043 0.00018 -0.04984 D30 -0.00382 -0.00000 0.00014 -0.00012 0.00002 -0.00380 D31 3.12109 -0.00000 -0.00030 0.00002 -0.00028 3.12081 D32 -3.10250 -0.00001 -0.00015 -0.00045 -0.00060 -3.10310 D33 0.04170 -0.00001 -0.00019 -0.00052 -0.00071 0.04099 D34 0.01001 -0.00000 -0.00013 -0.00004 -0.00017 0.00984 D35 -3.12898 -0.00000 -0.00016 -0.00012 -0.00028 -3.12926 D36 -0.00407 0.00000 0.00003 0.00008 0.00011 -0.00396 D37 3.13498 0.00000 0.00026 -0.00006 0.00020 3.13518 D38 -3.12890 0.00001 0.00048 -0.00007 0.00041 -3.12849 D39 0.01014 0.00001 0.00071 -0.00021 0.00050 0.01065 D40 0.00585 -0.00000 -0.00021 0.00012 -0.00009 0.00576 D41 3.14063 0.00000 0.00021 -0.00013 0.00008 3.14072 D42 -3.13319 -0.00000 -0.00045 0.00027 -0.00018 -3.13337 D43 0.00159 -0.00000 -0.00002 0.00001 -0.00001 0.00159 D44 0.00030 -0.00000 0.00023 -0.00029 -0.00006 0.00024 D45 3.13391 -0.00000 -0.00013 0.00003 -0.00010 3.13381 D46 -3.13449 -0.00000 -0.00020 -0.00003 -0.00023 -3.13472 D47 -0.00087 -0.00000 -0.00056 0.00029 -0.00027 -0.00114 D48 -0.00831 0.00000 -0.00006 0.00025 0.00019 -0.00812 D49 3.13067 0.00000 -0.00002 0.00032 0.00030 3.13097 D50 3.14124 0.00000 0.00030 -0.00007 0.00023 3.14147 D51 -0.00297 0.00000 0.00034 0.00000 0.00034 -0.00263 D52 0.21988 0.00000 -0.00068 -0.00004 -0.00071 0.21917 D53 -1.82252 -0.00001 -0.00083 -0.00001 -0.00084 -1.82336 D54 2.29127 -0.00001 -0.00041 -0.00030 -0.00071 2.29057 D55 0.21988 0.00000 -0.00068 -0.00004 -0.00071 0.21917 D56 2.29127 -0.00001 -0.00041 -0.00030 -0.00071 2.29057 D57 -1.82252 -0.00001 -0.00083 -0.00001 -0.00084 -1.82336 D58 -1.14340 0.00002 0.00041 -0.00051 -0.00010 -1.14350 D59 0.95456 0.00001 0.00006 -0.00046 -0.00039 0.95417 D60 3.04819 -0.00001 -0.00024 -0.00042 -0.00066 3.04753 D61 3.12326 -0.00000 -0.00059 0.00028 -0.00031 3.12294 D62 -1.06197 -0.00001 -0.00093 0.00033 -0.00061 -1.06258 D63 1.03166 -0.00002 -0.00124 0.00037 -0.00088 1.03079 D64 0.97777 0.00002 -0.00015 -0.00000 -0.00016 0.97762 D65 3.07573 0.00000 -0.00050 0.00005 -0.00045 3.07528 D66 -1.11382 -0.00001 -0.00081 0.00009 -0.00072 -1.11454 D67 1.03166 -0.00002 -0.00124 0.00037 -0.00088 1.03079 D68 3.12326 -0.00000 -0.00059 0.00028 -0.00031 3.12294 D69 -1.06197 -0.00001 -0.00093 0.00033 -0.00061 -1.06258 D70 3.04819 -0.00001 -0.00024 -0.00042 -0.00066 3.04753 D71 -1.14340 0.00002 0.00041 -0.00051 -0.00010 -1.14350 D72 0.95456 0.00001 0.00006 -0.00046 -0.00039 0.95417 D73 -1.11382 -0.00001 -0.00081 0.00009 -0.00072 -1.11454 D74 0.97777 0.00002 -0.00015 -0.00000 -0.00016 0.97762 D75 3.07573 0.00000 -0.00050 0.00005 -0.00045 3.07528 D76 -3.10250 -0.00001 -0.00015 -0.00045 -0.00060 -3.10310 D77 0.04170 -0.00001 -0.00019 -0.00052 -0.00071 0.04099 D78 0.01001 -0.00000 -0.00013 -0.00004 -0.00017 0.00984 D79 -3.12898 -0.00000 -0.00016 -0.00012 -0.00028 -3.12926 D80 3.10826 0.00001 0.00019 0.00029 0.00047 3.10873 D81 -0.05002 0.00000 -0.00026 0.00043 0.00018 -0.04984 D82 -0.00382 -0.00000 0.00014 -0.00012 0.00002 -0.00380 D83 3.12109 -0.00000 -0.00030 0.00002 -0.00028 3.12081 D84 -0.00831 0.00000 -0.00006 0.00025 0.00019 -0.00812 D85 3.14124 0.00000 0.00030 -0.00007 0.00023 3.14147 D86 3.13067 0.00000 -0.00002 0.00032 0.00030 3.13097 D87 -0.00297 0.00000 0.00034 0.00000 0.00034 -0.00263 D88 0.00030 -0.00000 0.00023 -0.00029 -0.00006 0.00024 D89 -3.13449 -0.00000 -0.00020 -0.00003 -0.00023 -3.13472 D90 3.13391 -0.00000 -0.00013 0.00003 -0.00010 3.13381 D91 -0.00087 -0.00000 -0.00056 0.00029 -0.00027 -0.00114 D92 0.00585 -0.00000 -0.00021 0.00012 -0.00009 0.00576 D93 -3.13319 -0.00000 -0.00045 0.00027 -0.00018 -3.13337 D94 3.14063 0.00000 0.00021 -0.00013 0.00008 3.14072 D95 0.00159 -0.00000 -0.00002 0.00001 -0.00001 0.00159 D96 -0.00407 0.00000 0.00003 0.00008 0.00011 -0.00396 D97 -3.12890 0.00001 0.00048 -0.00007 0.00041 -3.12849 D98 3.13498 0.00000 0.00026 -0.00006 0.00020 3.13518 D99 0.01014 0.00001 0.00071 -0.00021 0.00050 0.01065 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.015253 0.001800 NO RMS Displacement 0.003421 0.001200 NO Predicted change in Energy=-7.172942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006743 -0.006339 0.004127 2 6 0 -0.005559 0.007399 1.549279 3 6 0 1.346335 0.022118 2.211964 4 6 0 2.149062 -1.120531 2.243309 5 6 0 3.411168 -1.079687 2.825003 6 6 0 3.890132 0.105231 3.379203 7 6 0 3.095896 1.246818 3.353875 8 6 0 1.829525 1.202213 2.777350 9 1 0 1.210607 2.092531 2.769135 10 1 0 3.457223 2.171086 3.788947 11 1 0 4.873616 0.135565 3.832988 12 1 0 4.021792 -1.974721 2.848211 13 1 0 1.775566 -2.046628 1.824478 14 1 0 -0.587803 0.872671 1.887656 15 8 0 -0.707099 -1.202226 1.841791 16 6 0 -1.635400 -1.464417 0.776703 17 8 0 -1.272701 -0.570584 -0.288385 18 6 0 -3.056377 -1.136649 1.209389 19 1 0 -3.371843 -1.811287 2.006831 20 1 0 -3.111949 -0.109779 1.572666 21 1 0 -3.740674 -1.247596 0.366422 22 6 0 -1.465903 -2.912823 0.344016 23 1 0 -1.651439 -3.580766 1.186983 24 1 0 -2.171145 -3.152176 -0.453425 25 1 0 -0.451376 -3.080997 -0.019260 26 6 0 0.170058 1.335735 -0.658558 27 6 0 1.396137 1.686203 -1.223945 28 6 0 1.579750 2.939985 -1.800469 29 6 0 0.532442 3.854959 -1.825797 30 6 0 -0.697966 3.509221 -1.271598 31 6 0 -0.877373 2.259264 -0.689903 32 1 0 -1.838929 1.989889 -0.271072 33 1 0 -1.520411 4.214580 -1.294806 34 1 0 0.670758 4.829140 -2.279583 35 1 0 2.538151 3.197466 -2.235541 36 1 0 2.212983 0.973120 -1.215730 37 1 0 0.802729 -0.680216 -0.334250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545262 0.000000 3 C 2.582608 1.505651 0.000000 4 C 3.293158 2.529090 1.396782 0.000000 5 C 4.549673 3.805686 2.419364 1.390305 0.000000 6 C 5.146290 4.305183 2.800046 2.413312 1.393046 7 C 4.725894 3.796281 2.421737 2.781042 2.406601 8 C 3.531841 2.510632 1.394904 2.404672 2.776857 9 H 3.674209 2.704604 2.148365 3.388357 3.861160 10 H 5.565236 4.657092 3.400115 3.864586 3.390993 11 H 6.194091 5.388701 3.883593 3.395299 2.152121 12 H 5.299430 4.672855 3.398565 2.145382 1.083737 13 H 3.256561 2.732611 2.148044 1.082854 2.147375 14 H 2.161903 1.096450 2.137641 3.404376 4.547757 15 O 2.305802 1.428606 2.419222 2.885402 4.235781 16 C 2.327982 2.327982 3.627741 4.073247 5.459981 17 O 1.428606 2.305802 3.669114 4.291897 5.647212 18 C 3.480368 3.275952 4.661735 5.307150 6.666527 19 H 4.322442 3.853420 5.066030 5.568972 6.871235 20 H 3.492457 3.108688 4.505819 5.399039 6.712684 21 H 3.964229 4.114031 5.558405 6.182866 7.564499 22 C 3.275952 3.480368 4.473454 4.459551 5.770745 23 H 4.114031 3.964229 4.797709 4.648912 5.879497 24 H 3.853420 4.322442 5.436278 5.483078 6.797464 25 H 3.108688 3.492457 4.223677 3.965466 5.197529 26 C 1.505651 2.582608 3.368845 4.286086 5.336128 27 C 2.510632 3.531841 3.818000 4.523991 5.301365 28 C 3.796281 4.725894 4.966694 5.758824 6.395847 29 C 4.305183 5.146290 5.626420 6.627713 7.366664 30 C 3.805686 4.549673 5.336128 6.472615 7.397648 31 C 2.529090 3.293158 4.286086 5.402412 6.472615 32 H 2.732611 3.256561 4.492605 5.648088 6.824331 33 H 4.672855 5.299430 6.171904 7.378800 8.326017 34 H 5.388701 6.194091 6.613460 7.618432 8.275318 35 H 4.657092 5.565236 5.593171 6.233505 6.683211 36 H 2.704604 3.674209 3.661225 4.043811 4.687983 37 H 1.096450 2.161903 2.696662 2.941139 4.116359 6 7 8 9 10 6 C 0.000000 7 C 1.390925 0.000000 8 C 2.410747 1.392144 0.000000 9 H 3.391371 2.147432 1.084340 0.000000 10 H 2.150129 1.083566 2.147427 2.468495 0.000000 11 H 1.083550 2.150516 3.393906 4.287089 2.480213 12 H 2.150694 3.389880 3.860565 4.944851 4.288523 13 H 3.393974 3.863821 3.386125 4.283012 4.947344 14 H 4.781797 3.982389 2.596849 2.345068 4.654355 15 O 5.020718 4.769379 3.618156 3.923390 5.701949 16 C 6.306212 6.031399 4.808244 4.972064 6.944444 17 O 6.368891 5.971068 4.708009 4.754728 6.820086 18 C 7.382706 6.937593 5.639221 5.573828 7.747400 19 H 7.634968 7.279985 6.060455 6.067928 8.103787 20 H 7.234567 6.599273 5.252690 4.996620 7.298512 21 H 8.314817 7.866744 6.545323 6.437753 8.672414 22 C 6.856247 6.868178 5.806417 6.172397 7.870886 23 H 7.007240 7.109020 6.125624 6.548344 8.121110 24 H 7.876473 7.847828 6.738247 7.023397 8.832517 25 H 6.367911 6.533847 5.600841 6.107596 7.573899 26 C 5.626420 4.966694 3.818000 3.661225 5.593171 27 C 5.468862 4.902925 4.053693 4.017986 5.441715 28 C 6.340560 5.633186 4.902925 4.662160 5.946232 29 C 7.240619 6.340560 5.468862 4.967843 6.550963 30 C 7.366664 6.395847 5.301365 4.687983 6.683211 31 C 6.627713 5.758824 4.523991 4.043811 6.233505 32 H 7.049722 6.168054 4.834342 4.307327 6.675763 33 H 8.246641 7.192227 6.072798 5.336400 7.402516 34 H 8.043726 7.102828 6.330079 5.768017 7.187258 35 H 6.550963 5.946232 5.441715 5.294340 6.180016 36 H 4.967843 4.662160 4.017986 4.258755 5.294340 37 H 4.892721 4.751246 3.778876 4.181566 5.672478 11 12 13 14 15 11 H 0.000000 12 H 2.479656 0.000000 13 H 4.288822 2.469561 0.000000 14 H 5.844206 5.502606 3.756569 0.000000 15 O 6.074448 4.896125 2.622391 2.078830 0.000000 16 C 7.366689 6.046104 3.615451 2.791713 1.436976 17 O 7.433813 6.312012 3.991845 2.699486 2.292712 18 C 8.449058 7.313589 4.955206 3.254423 2.433791 19 H 8.666757 7.443149 5.156011 3.868942 2.738440 20 H 8.302922 7.483000 5.263326 2.726856 2.655028 21 H 9.388088 8.181923 5.761361 4.092711 3.373626 22 C 7.852076 6.104574 3.667313 4.181370 2.396927 23 H 7.961708 6.125733 3.808457 4.631994 2.641592 24 H 8.877569 7.116156 4.689095 4.918031 3.348695 25 H 7.317214 5.427289 3.070595 4.391632 2.656819 26 C 6.613460 6.171904 4.492605 2.696662 3.669114 27 C 6.330079 6.072798 4.834342 3.778876 4.708009 28 C 7.102828 7.192227 6.168054 4.751246 5.971068 29 C 8.043726 8.246641 7.049722 4.892721 6.368891 30 C 8.275318 8.326017 6.824331 4.116359 5.647212 31 C 7.618432 7.378800 5.648088 2.941139 4.291897 32 H 8.083322 7.732794 5.809421 2.733788 3.991845 33 H 9.155120 9.283752 7.732794 4.708096 6.312012 34 H 8.778222 9.155120 8.083322 5.882474 7.433813 35 H 7.187258 7.402516 6.675763 5.672478 6.820086 36 H 5.768017 5.336400 4.307327 4.181566 4.754728 37 H 5.882474 4.708096 2.733788 3.046622 2.699486 16 17 18 19 20 16 C 0.000000 17 O 1.436976 0.000000 18 C 1.521127 2.396927 0.000000 19 H 2.156100 3.348695 1.091132 0.000000 20 H 2.156107 2.656819 1.090650 1.775155 0.000000 21 H 2.155811 2.641592 1.091405 1.773337 1.773399 22 C 1.521127 2.433791 2.536390 2.758793 3.475069 23 H 2.155811 3.373626 2.819231 2.600576 3.785444 24 H 2.156100 2.738440 2.758793 3.048363 3.774432 25 H 2.156107 2.655028 3.475069 3.774432 4.294300 26 C 3.627741 2.419222 4.473454 5.436278 4.223677 27 C 4.808244 3.618156 5.806417 6.738247 5.600841 28 C 6.031399 4.769379 6.868178 7.847828 6.533847 29 C 6.306212 5.020718 6.856247 7.876473 6.367911 30 C 5.459981 4.235781 5.770745 6.797464 5.197529 31 C 4.073247 2.885402 4.459551 5.483078 3.965466 32 H 3.615451 2.622391 3.667313 4.689095 3.070595 33 H 6.046104 4.896125 6.104574 7.116156 5.427289 34 H 7.366689 6.074448 7.852076 8.877569 7.317214 35 H 6.944444 5.701949 7.870886 8.832517 7.573899 36 H 4.972064 3.923390 6.172397 7.023397 6.107596 37 H 2.791713 2.078830 4.181370 4.918031 4.391632 21 22 23 24 25 21 H 0.000000 22 C 2.819231 0.000000 23 H 3.237577 1.091405 0.000000 24 H 2.600576 1.091132 1.773337 0.000000 25 H 3.785444 1.090650 1.773399 1.775155 0.000000 26 C 4.797709 4.661735 5.558405 5.066030 4.505819 27 C 6.125624 5.639221 6.545323 6.060455 5.252690 28 C 7.109020 6.937593 7.866744 7.279985 6.599273 29 C 7.007240 7.382706 8.314817 7.634968 7.234567 30 C 5.879497 6.666527 7.564499 6.871235 6.712684 31 C 4.648912 5.307150 6.182866 5.568972 5.399039 32 H 3.808457 4.955206 5.761361 5.156011 5.263326 33 H 6.125733 7.313589 8.181923 7.443149 7.483000 34 H 7.961708 8.449058 9.388088 8.666757 8.302922 35 H 8.121110 7.747400 8.672414 8.103787 7.298512 36 H 6.548344 5.573828 6.437753 6.067928 4.996620 37 H 4.631994 3.254423 4.092711 3.868942 2.726856 26 27 28 29 30 26 C 0.000000 27 C 1.394904 0.000000 28 C 2.421737 1.392144 0.000000 29 C 2.800046 2.410747 1.390925 0.000000 30 C 2.419364 2.776857 2.406601 1.393046 0.000000 31 C 1.396782 2.404672 2.781042 2.413312 1.390305 32 H 2.148044 3.386125 3.863821 3.393974 2.147375 33 H 3.398565 3.860565 3.389880 2.150694 1.083737 34 H 3.883593 3.393906 2.150516 1.083550 2.152121 35 H 3.400115 2.147427 1.083566 2.150129 3.390993 36 H 2.148365 1.084340 2.147432 3.391371 3.861160 37 H 2.137641 2.596849 3.982389 4.781797 4.547757 31 32 33 34 35 31 C 0.000000 32 H 1.082854 0.000000 33 H 2.145382 2.469561 0.000000 34 H 3.395299 4.288822 2.479656 0.000000 35 H 3.864586 4.947344 4.288523 2.480213 0.000000 36 H 3.388357 4.283012 4.944851 4.287089 2.468495 37 H 3.404376 3.756569 5.502606 5.844206 4.654355 36 37 36 H 0.000000 37 H 2.345068 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653791 -0.411723 0.564673 2 6 0 -0.653791 0.411723 0.564673 3 6 0 -0.726600 1.519648 -0.452277 4 6 0 0.000000 2.701206 -0.288040 5 6 0 -0.047883 3.698514 -1.255527 6 6 0 -0.819083 3.526435 -2.402792 7 6 0 -1.547231 2.353565 -2.572644 8 6 0 -1.503713 1.359027 -1.599471 9 1 0 -2.081099 0.450859 -1.732313 10 1 0 -2.155570 2.213971 -3.458394 11 1 0 -0.856216 4.304787 -3.155701 12 1 0 0.515815 4.613127 -1.113362 13 1 0 0.591033 2.843945 0.607995 14 1 0 -1.498821 -0.272052 0.421218 15 8 0 -0.664255 0.934290 1.894233 16 6 0 -0.000000 0.000000 2.760701 17 8 0 0.664255 -0.934290 1.894233 18 6 0 -1.010601 -0.766162 3.600647 19 1 0 -1.521647 -0.087860 4.285706 20 1 0 -1.751146 -1.242473 2.957033 21 1 0 -0.505675 -1.537781 4.184444 22 6 0 1.010601 0.766162 3.600647 23 1 0 0.505675 1.537781 4.184444 24 1 0 1.521647 0.087860 4.285706 25 1 0 1.751146 1.242473 2.957033 26 6 0 0.726600 -1.519648 -0.452277 27 6 0 1.503713 -1.359027 -1.599471 28 6 0 1.547231 -2.353565 -2.572644 29 6 0 0.819083 -3.526435 -2.402792 30 6 0 0.047883 -3.698514 -1.255527 31 6 0 -0.000000 -2.701206 -0.288040 32 1 0 -0.591033 -2.843945 0.607995 33 1 0 -0.515815 -4.613127 -1.113362 34 1 0 0.856216 -4.304787 -3.155701 35 1 0 2.155570 -2.213971 -3.458394 36 1 0 2.081099 -0.450859 -1.732313 37 1 0 1.498821 0.272052 0.421218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080208 0.3554836 0.2171354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.4219385067 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.47D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.15D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000328 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21902412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2690 1030. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2696 2684. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490770 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000017850 -0.000042927 -0.000013027 2 6 -0.000044630 -0.000013021 0.000013027 3 6 0.000016634 0.000036321 0.000015282 4 6 0.000030734 -0.000017122 0.000020752 5 6 -0.000031585 -0.000010409 -0.000015082 6 6 -0.000009310 0.000034112 0.000008189 7 6 0.000029560 -0.000015420 0.000002460 8 6 -0.000031132 -0.000025843 -0.000018673 9 1 0.000002478 0.000000338 0.000002500 10 1 -0.000007085 -0.000003189 -0.000002454 11 1 -0.000009076 -0.000001123 0.000001701 12 1 -0.000000866 0.000010179 0.000006334 13 1 -0.000002214 0.000012118 0.000004715 14 1 0.000003932 -0.000018404 0.000016193 15 8 -0.000027852 0.000027764 -0.000014496 16 6 0.000094573 0.000084685 0.000000000 17 8 0.000024533 -0.000030736 0.000014496 18 6 -0.000026578 -0.000011185 -0.000000627 19 1 0.000007627 0.000004632 -0.000006677 20 1 0.000005507 -0.000004963 -0.000003391 21 1 0.000005845 -0.000001648 0.000002130 22 6 -0.000014041 -0.000025187 0.000000627 23 1 -0.000000996 0.000005991 -0.000002130 24 1 0.000005442 0.000007071 0.000006677 25 1 -0.000004327 0.000006020 0.000003391 26 6 0.000037930 0.000012538 -0.000015282 27 6 -0.000029110 -0.000028101 0.000018673 28 6 -0.000012075 0.000031077 -0.000002460 29 6 0.000032881 -0.000013005 -0.000008189 30 6 -0.000013820 -0.000030249 0.000015082 31 6 -0.000013638 0.000032430 -0.000020752 32 1 0.000011801 -0.000003534 -0.000004715 33 1 0.000010022 -0.000001980 -0.000006334 34 1 -0.000002114 -0.000008898 -0.000001701 35 1 -0.000003949 -0.000006691 0.000002454 36 1 0.000000608 0.000002426 -0.000002500 37 1 -0.000017860 0.000005932 -0.000016193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094573 RMS 0.000020604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051202 RMS 0.000010164 Search for a local minimum. Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.17D-06 DEPred=-7.17D-07 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.0690D+00 4.8114D-02 Trust test= 1.63D+00 RLast= 1.60D-02 DXMaxT set to 6.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00415 0.00415 0.00648 0.00698 Eigenvalues --- 0.01338 0.01506 0.01523 0.02093 0.02111 Eigenvalues --- 0.02113 0.02115 0.02122 0.02128 0.02136 Eigenvalues --- 0.02138 0.02138 0.02141 0.02143 0.02146 Eigenvalues --- 0.02146 0.02148 0.02153 0.02170 0.04577 Eigenvalues --- 0.04581 0.04965 0.04970 0.05291 0.05645 Eigenvalues --- 0.05701 0.05717 0.05719 0.07617 0.08722 Eigenvalues --- 0.08745 0.09721 0.13719 0.14884 0.15684 Eigenvalues --- 0.15968 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16032 0.16155 Eigenvalues --- 0.16231 0.20332 0.20867 0.21981 0.22000 Eigenvalues --- 0.22000 0.22019 0.23244 0.23473 0.23923 Eigenvalues --- 0.24989 0.25296 0.29029 0.29745 0.31323 Eigenvalues --- 0.31460 0.33515 0.33620 0.34013 0.34277 Eigenvalues --- 0.34295 0.34303 0.34350 0.34452 0.34879 Eigenvalues --- 0.35129 0.35145 0.35161 0.35169 0.35182 Eigenvalues --- 0.35183 0.35184 0.35352 0.35381 0.36689 Eigenvalues --- 0.37891 0.40793 0.40926 0.41814 0.41856 Eigenvalues --- 0.41888 0.41986 0.43842 0.45736 0.45931 Eigenvalues --- 0.46122 0.46292 0.46294 0.46438 0.51306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.35178803D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99105 0.19468 -0.22469 0.03641 0.00255 Iteration 1 RMS(Cart)= 0.00077349 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.97D-10 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92012 0.00002 0.00015 0.00002 0.00017 2.92029 R2 2.69967 -0.00005 -0.00006 -0.00006 -0.00012 2.69955 R3 2.84527 0.00001 0.00005 -0.00001 0.00004 2.84531 R4 2.07199 -0.00001 0.00007 -0.00008 -0.00002 2.07197 R5 2.84527 0.00001 0.00005 -0.00001 0.00004 2.84531 R6 2.07199 -0.00001 0.00007 -0.00008 -0.00002 2.07197 R7 2.69967 -0.00005 -0.00006 -0.00006 -0.00012 2.69955 R8 2.63954 0.00001 0.00007 -0.00002 0.00005 2.63959 R9 2.63599 -0.00004 -0.00002 -0.00006 -0.00008 2.63590 R10 2.62730 -0.00003 -0.00001 -0.00006 -0.00007 2.62723 R11 2.04630 -0.00001 0.00000 -0.00003 -0.00002 2.04627 R12 2.63247 0.00000 0.00001 0.00001 0.00003 2.63250 R13 2.04797 -0.00001 0.00002 -0.00003 -0.00001 2.04796 R14 2.62847 -0.00003 -0.00001 -0.00005 -0.00006 2.62840 R15 2.04761 -0.00001 0.00003 -0.00004 -0.00001 2.04760 R16 2.63077 0.00001 0.00002 0.00002 0.00003 2.63081 R17 2.04764 -0.00001 0.00002 -0.00003 -0.00001 2.04763 R18 2.04910 -0.00000 0.00001 -0.00001 -0.00001 2.04910 R19 2.71549 -0.00004 -0.00014 -0.00004 -0.00018 2.71531 R20 2.71549 -0.00004 -0.00014 -0.00004 -0.00018 2.71531 R21 2.87451 0.00000 0.00005 0.00001 0.00006 2.87457 R22 2.87451 0.00000 0.00005 0.00001 0.00006 2.87457 R23 2.06194 -0.00001 0.00003 -0.00005 -0.00002 2.06192 R24 2.06103 -0.00001 0.00005 -0.00005 0.00000 2.06103 R25 2.06246 -0.00001 0.00004 -0.00005 -0.00001 2.06244 R26 2.06246 -0.00001 0.00004 -0.00005 -0.00001 2.06244 R27 2.06194 -0.00001 0.00003 -0.00005 -0.00002 2.06192 R28 2.06103 -0.00001 0.00005 -0.00005 0.00000 2.06103 R29 2.63599 -0.00004 -0.00002 -0.00006 -0.00008 2.63590 R30 2.63954 0.00001 0.00007 -0.00002 0.00005 2.63959 R31 2.63077 0.00001 0.00002 0.00002 0.00003 2.63081 R32 2.04910 -0.00000 0.00001 -0.00001 -0.00001 2.04910 R33 2.62847 -0.00003 -0.00001 -0.00005 -0.00006 2.62840 R34 2.04764 -0.00001 0.00002 -0.00003 -0.00001 2.04763 R35 2.63247 0.00000 0.00001 0.00001 0.00003 2.63250 R36 2.04761 -0.00001 0.00003 -0.00004 -0.00001 2.04760 R37 2.62730 -0.00003 -0.00001 -0.00006 -0.00007 2.62723 R38 2.04797 -0.00001 0.00002 -0.00003 -0.00001 2.04796 R39 2.04630 -0.00001 0.00000 -0.00003 -0.00002 2.04627 A1 1.77330 -0.00000 0.00009 -0.00002 0.00007 1.77337 A2 2.01866 -0.00001 -0.00004 -0.00006 -0.00010 2.01856 A3 1.89635 0.00001 -0.00002 0.00018 0.00016 1.89651 A4 1.93808 0.00001 -0.00003 0.00005 0.00002 1.93809 A5 1.92222 -0.00001 -0.00009 -0.00002 -0.00011 1.92211 A6 1.91055 -0.00000 0.00008 -0.00011 -0.00003 1.91051 A7 2.01866 -0.00001 -0.00004 -0.00006 -0.00010 2.01856 A8 1.89635 0.00001 -0.00002 0.00018 0.00016 1.89651 A9 1.77330 -0.00000 0.00009 -0.00002 0.00007 1.77337 A10 1.91055 -0.00000 0.00008 -0.00011 -0.00003 1.91051 A11 1.93808 0.00001 -0.00003 0.00005 0.00002 1.93809 A12 1.92222 -0.00001 -0.00009 -0.00002 -0.00011 1.92211 A13 2.11518 -0.00000 -0.00009 0.00005 -0.00004 2.11514 A14 2.09173 -0.00000 0.00007 -0.00005 0.00002 2.09175 A15 2.07592 0.00000 0.00002 0.00000 0.00002 2.07593 A16 2.10257 -0.00000 -0.00001 0.00000 -0.00001 2.10256 A17 2.08602 -0.00001 -0.00009 0.00002 -0.00007 2.08595 A18 2.09447 0.00001 0.00010 -0.00002 0.00008 2.09455 A19 2.09851 -0.00000 -0.00001 0.00001 -0.00000 2.09851 A20 2.09000 0.00001 0.00002 0.00002 0.00004 2.09004 A21 2.09467 -0.00001 -0.00001 -0.00003 -0.00004 2.09464 A22 2.08811 -0.00000 0.00001 -0.00001 0.00000 2.08811 A23 2.09728 -0.00000 -0.00001 -0.00002 -0.00002 2.09726 A24 2.09778 0.00000 -0.00000 0.00002 0.00002 2.09780 A25 2.09517 0.00000 0.00002 -0.00001 0.00001 2.09517 A26 2.09712 0.00000 0.00001 0.00001 0.00002 2.09714 A27 2.09087 -0.00000 -0.00002 0.00000 -0.00002 2.09085 A28 2.10605 -0.00000 -0.00002 0.00001 -0.00001 2.10604 A29 2.08730 0.00000 -0.00002 0.00004 0.00002 2.08732 A30 2.08983 -0.00000 0.00005 -0.00005 -0.00001 2.08982 A31 1.89649 -0.00000 -0.00004 0.00004 0.00001 1.89649 A32 1.84713 0.00002 0.00023 -0.00004 0.00019 1.84731 A33 1.93192 -0.00001 -0.00003 -0.00001 -0.00004 1.93188 A34 1.88871 0.00000 -0.00006 0.00010 0.00004 1.88875 A35 1.88871 0.00000 -0.00006 0.00010 0.00004 1.88875 A36 1.93192 -0.00001 -0.00003 -0.00001 -0.00004 1.93188 A37 1.97162 -0.00001 -0.00003 -0.00013 -0.00016 1.97147 A38 1.89649 -0.00000 -0.00004 0.00004 0.00001 1.89649 A39 1.92276 -0.00001 0.00004 -0.00007 -0.00003 1.92273 A40 1.92327 -0.00001 -0.00012 0.00005 -0.00007 1.92320 A41 1.92208 0.00000 0.00005 -0.00003 0.00002 1.92210 A42 1.90072 0.00001 -0.00002 0.00002 -0.00001 1.90072 A43 1.89690 0.00000 0.00007 -0.00002 0.00006 1.89695 A44 1.89761 0.00000 -0.00001 0.00005 0.00004 1.89764 A45 1.92208 0.00000 0.00005 -0.00003 0.00002 1.92210 A46 1.92276 -0.00001 0.00004 -0.00007 -0.00003 1.92273 A47 1.92327 -0.00001 -0.00012 0.00005 -0.00007 1.92320 A48 1.89690 0.00000 0.00007 -0.00002 0.00006 1.89695 A49 1.89761 0.00000 -0.00001 0.00005 0.00004 1.89764 A50 1.90072 0.00001 -0.00002 0.00002 -0.00001 1.90072 A51 2.09173 -0.00000 0.00007 -0.00005 0.00002 2.09175 A52 2.11518 -0.00000 -0.00009 0.00005 -0.00004 2.11514 A53 2.07592 0.00000 0.00002 0.00000 0.00002 2.07593 A54 2.10605 -0.00000 -0.00002 0.00001 -0.00001 2.10604 A55 2.08730 0.00000 -0.00002 0.00004 0.00002 2.08732 A56 2.08983 -0.00000 0.00005 -0.00005 -0.00001 2.08982 A57 2.09517 0.00000 0.00002 -0.00001 0.00001 2.09517 A58 2.09087 -0.00000 -0.00002 0.00000 -0.00002 2.09085 A59 2.09712 0.00000 0.00001 0.00001 0.00002 2.09714 A60 2.08811 -0.00000 0.00001 -0.00001 0.00000 2.08811 A61 2.09778 0.00000 -0.00000 0.00002 0.00002 2.09780 A62 2.09728 -0.00000 -0.00001 -0.00002 -0.00002 2.09726 A63 2.09851 -0.00000 -0.00001 0.00001 -0.00000 2.09851 A64 2.09467 -0.00001 -0.00001 -0.00003 -0.00004 2.09464 A65 2.09000 0.00001 0.00002 0.00002 0.00004 2.09004 A66 2.10257 -0.00000 -0.00001 0.00000 -0.00001 2.10256 A67 2.08602 -0.00001 -0.00009 0.00002 -0.00007 2.08595 A68 2.09447 0.00001 0.00010 -0.00002 0.00008 2.09455 D1 2.73513 0.00000 -0.00042 0.00000 -0.00042 2.73471 D2 -1.39203 0.00000 -0.00036 -0.00005 -0.00041 -1.39244 D3 0.63459 -0.00000 -0.00043 -0.00001 -0.00044 0.63415 D4 -1.44751 0.00000 -0.00042 0.00002 -0.00040 -1.44791 D5 0.70851 0.00000 -0.00036 -0.00003 -0.00039 0.70812 D6 2.73513 0.00000 -0.00042 0.00000 -0.00042 2.73471 D7 0.70851 0.00000 -0.00036 -0.00003 -0.00039 0.70812 D8 2.86453 0.00000 -0.00030 -0.00008 -0.00038 2.86415 D9 -1.39203 0.00000 -0.00036 -0.00005 -0.00041 -1.39244 D10 -0.52737 0.00000 0.00039 -0.00000 0.00039 -0.52698 D11 -2.68371 0.00001 0.00040 0.00006 0.00045 -2.68326 D12 1.48022 0.00002 0.00038 0.00018 0.00056 1.48078 D13 1.82227 0.00000 -0.00058 0.00002 -0.00056 1.82171 D14 -1.29001 0.00000 -0.00059 0.00007 -0.00051 -1.29052 D15 -2.45237 -0.00000 -0.00051 -0.00001 -0.00052 -2.45289 D16 0.71854 -0.00000 -0.00051 0.00004 -0.00047 0.71807 D17 -0.32629 -0.00001 -0.00059 -0.00009 -0.00067 -0.32696 D18 2.84462 -0.00001 -0.00059 -0.00003 -0.00062 2.84400 D19 -1.29001 0.00000 -0.00059 0.00007 -0.00051 -1.29052 D20 1.82227 0.00000 -0.00058 0.00002 -0.00056 1.82171 D21 2.84462 -0.00001 -0.00059 -0.00003 -0.00062 2.84400 D22 -0.32629 -0.00001 -0.00059 -0.00009 -0.00067 -0.32696 D23 0.71854 -0.00000 -0.00051 0.00004 -0.00047 0.71807 D24 -2.45237 -0.00000 -0.00051 -0.00001 -0.00052 -2.45289 D25 -0.52737 0.00000 0.00039 -0.00000 0.00039 -0.52698 D26 -2.68371 0.00001 0.00040 0.00006 0.00045 -2.68326 D27 1.48022 0.00002 0.00038 0.00018 0.00056 1.48078 D28 3.10873 -0.00000 0.00003 -0.00016 -0.00012 3.10861 D29 -0.04984 -0.00000 -0.00004 -0.00002 -0.00006 -0.04990 D30 -0.00380 -0.00000 0.00002 -0.00010 -0.00008 -0.00388 D31 3.12081 0.00000 -0.00005 0.00004 -0.00001 3.12080 D32 -3.10310 0.00000 -0.00002 0.00016 0.00013 -3.10296 D33 0.04099 0.00000 -0.00000 0.00007 0.00007 0.04106 D34 0.00984 0.00000 -0.00002 0.00010 0.00009 0.00992 D35 -3.12926 0.00000 0.00000 0.00002 0.00002 -3.12923 D36 -0.00396 0.00000 0.00001 0.00003 0.00004 -0.00392 D37 3.13518 0.00000 0.00004 0.00001 0.00006 3.13523 D38 -3.12849 -0.00000 0.00009 -0.00011 -0.00002 -3.12851 D39 0.01065 -0.00000 0.00012 -0.00013 -0.00001 0.01064 D40 0.00576 -0.00000 -0.00005 0.00004 -0.00001 0.00574 D41 3.14072 -0.00000 0.00004 -0.00007 -0.00003 3.14068 D42 -3.13337 -0.00000 -0.00009 0.00006 -0.00003 -3.13340 D43 0.00159 -0.00000 0.00000 -0.00005 -0.00005 0.00154 D44 0.00024 0.00000 0.00006 -0.00004 0.00002 0.00026 D45 3.13381 -0.00000 -0.00004 0.00001 -0.00004 3.13378 D46 -3.13472 0.00000 -0.00003 0.00007 0.00004 -3.13468 D47 -0.00114 -0.00000 -0.00013 0.00012 -0.00001 -0.00116 D48 -0.00812 -0.00000 -0.00002 -0.00003 -0.00006 -0.00818 D49 3.13097 -0.00000 -0.00005 0.00005 0.00001 3.13098 D50 3.14147 -0.00000 0.00008 -0.00008 -0.00000 3.14146 D51 -0.00263 0.00000 0.00005 0.00001 0.00006 -0.00257 D52 0.21917 0.00000 -0.00015 0.00001 -0.00014 0.21903 D53 -1.82336 -0.00001 -0.00019 -0.00008 -0.00027 -1.82363 D54 2.29057 0.00001 -0.00009 0.00002 -0.00007 2.29050 D55 0.21917 0.00000 -0.00015 0.00001 -0.00014 0.21903 D56 2.29057 0.00001 -0.00009 0.00002 -0.00007 2.29050 D57 -1.82336 -0.00001 -0.00019 -0.00008 -0.00027 -1.82363 D58 -1.14350 0.00001 0.00015 0.00002 0.00017 -1.14333 D59 0.95417 0.00001 0.00006 0.00003 0.00009 0.95426 D60 3.04753 0.00001 0.00000 0.00010 0.00011 3.04764 D61 3.12294 -0.00001 -0.00008 0.00002 -0.00006 3.12289 D62 -1.06258 -0.00001 -0.00016 0.00003 -0.00013 -1.06271 D63 1.03079 -0.00001 -0.00022 0.00010 -0.00012 1.03067 D64 0.97762 0.00000 0.00002 0.00005 0.00007 0.97769 D65 3.07528 0.00000 -0.00006 0.00006 0.00000 3.07528 D66 -1.11454 0.00000 -0.00012 0.00013 0.00001 -1.11453 D67 1.03079 -0.00001 -0.00022 0.00010 -0.00012 1.03067 D68 3.12294 -0.00001 -0.00008 0.00002 -0.00006 3.12289 D69 -1.06258 -0.00001 -0.00016 0.00003 -0.00013 -1.06271 D70 3.04753 0.00001 0.00000 0.00010 0.00011 3.04764 D71 -1.14350 0.00001 0.00015 0.00002 0.00017 -1.14333 D72 0.95417 0.00001 0.00006 0.00003 0.00009 0.95426 D73 -1.11454 0.00000 -0.00012 0.00013 0.00001 -1.11453 D74 0.97762 0.00000 0.00002 0.00005 0.00007 0.97769 D75 3.07528 0.00000 -0.00006 0.00006 0.00000 3.07528 D76 -3.10310 0.00000 -0.00002 0.00016 0.00013 -3.10296 D77 0.04099 0.00000 -0.00000 0.00007 0.00007 0.04106 D78 0.00984 0.00000 -0.00002 0.00010 0.00009 0.00992 D79 -3.12926 0.00000 0.00000 0.00002 0.00002 -3.12923 D80 3.10873 -0.00000 0.00003 -0.00016 -0.00012 3.10861 D81 -0.04984 -0.00000 -0.00004 -0.00002 -0.00006 -0.04990 D82 -0.00380 -0.00000 0.00002 -0.00010 -0.00008 -0.00388 D83 3.12081 0.00000 -0.00005 0.00004 -0.00001 3.12080 D84 -0.00812 -0.00000 -0.00002 -0.00003 -0.00006 -0.00818 D85 3.14147 -0.00000 0.00008 -0.00008 -0.00000 3.14146 D86 3.13097 -0.00000 -0.00005 0.00005 0.00001 3.13098 D87 -0.00263 0.00000 0.00005 0.00001 0.00006 -0.00257 D88 0.00024 0.00000 0.00006 -0.00004 0.00002 0.00026 D89 -3.13472 0.00000 -0.00003 0.00007 0.00004 -3.13468 D90 3.13381 -0.00000 -0.00004 0.00001 -0.00004 3.13378 D91 -0.00114 -0.00000 -0.00013 0.00012 -0.00001 -0.00116 D92 0.00576 -0.00000 -0.00005 0.00004 -0.00001 0.00574 D93 -3.13337 -0.00000 -0.00009 0.00006 -0.00003 -3.13340 D94 3.14072 -0.00000 0.00004 -0.00007 -0.00003 3.14068 D95 0.00159 -0.00000 0.00000 -0.00005 -0.00005 0.00154 D96 -0.00396 0.00000 0.00001 0.00003 0.00004 -0.00392 D97 -3.12849 -0.00000 0.00009 -0.00011 -0.00002 -3.12851 D98 3.13518 0.00000 0.00004 0.00001 0.00006 3.13523 D99 0.01065 -0.00000 0.00012 -0.00013 -0.00001 0.01064 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-6.683935D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006900 -0.006321 0.004083 2 6 0 -0.005524 0.007553 1.549323 3 6 0 1.346406 0.022060 2.211990 4 6 0 2.148622 -1.120964 2.243922 5 6 0 3.410786 -1.080343 2.825418 6 6 0 3.890342 0.104696 3.378887 7 6 0 3.096629 1.246593 3.352996 8 6 0 1.830143 1.202221 2.776661 9 1 0 1.211634 2.092816 2.768009 10 1 0 3.458387 2.170943 3.787518 11 1 0 4.873881 0.134829 3.832552 12 1 0 4.021057 -1.975600 2.849067 13 1 0 1.774607 -2.047080 1.825630 14 1 0 -0.587596 0.872915 1.887740 15 8 0 -0.707311 -1.201818 1.841972 16 6 0 -1.635193 -1.464232 0.776703 17 8 0 -1.272320 -0.570841 -0.288566 18 6 0 -3.056338 -1.136453 1.208940 19 1 0 -3.371902 -1.810876 2.006513 20 1 0 -3.112009 -0.109485 1.571927 21 1 0 -3.740419 -1.247673 0.365843 22 6 0 -1.465705 -2.912806 0.344465 23 1 0 -1.651487 -3.580504 1.187563 24 1 0 -2.170743 -3.152280 -0.453108 25 1 0 -0.451090 -3.081088 -0.018521 26 6 0 0.170008 1.335812 -0.658584 27 6 0 1.396213 1.686816 -1.223255 28 6 0 1.579607 2.940739 -1.799591 29 6 0 0.531933 3.855226 -1.825481 30 6 0 -0.698659 3.508914 -1.272013 31 6 0 -0.877851 2.258874 -0.690516 32 1 0 -1.839485 1.988986 -0.272224 33 1 0 -1.521366 4.213946 -1.295662 34 1 0 0.670056 4.829484 -2.279147 35 1 0 2.538138 3.198639 -2.234112 36 1 0 2.213379 0.974109 -1.214603 37 1 0 0.802994 -0.680037 -0.334334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545352 0.000000 3 C 2.582621 1.505673 0.000000 4 C 3.293369 2.529103 1.396808 0.000000 5 C 4.549714 3.805669 2.419350 1.390269 0.000000 6 C 5.146139 4.305173 2.800016 2.413292 1.393061 7 C 4.725615 3.796289 2.421705 2.781023 2.406587 8 C 3.531569 2.510630 1.394860 2.404668 2.776852 9 H 3.673833 2.704624 2.148337 3.388362 3.861153 10 H 5.564856 4.657086 3.400066 3.864561 3.390983 11 H 6.193917 5.388685 3.883558 3.395262 2.152117 12 H 5.299571 4.672856 3.398569 2.145371 1.083732 13 H 3.256919 2.732532 2.148016 1.082842 2.147380 14 H 2.162093 1.096442 2.137629 3.404307 4.547694 15 O 2.305894 1.428541 2.419204 2.885213 4.235641 16 C 2.327856 2.327856 3.627540 4.072814 5.459534 17 O 1.428541 2.305894 3.669064 4.291733 5.646943 18 C 3.480274 3.275985 4.661804 5.306886 6.666322 19 H 4.322319 3.853337 5.065995 5.568529 6.870891 20 H 3.492330 3.108771 4.506046 5.398972 6.712724 21 H 3.964117 4.114080 5.558441 6.182559 7.564208 22 C 3.275985 3.480274 4.473148 4.458922 5.770027 23 H 4.114080 3.964117 4.797425 4.648232 5.878774 24 H 3.853337 4.322319 5.435946 5.482437 6.796699 25 H 3.108771 3.492330 4.223233 3.964749 5.196639 26 C 1.505673 2.582621 3.368983 4.286630 5.336545 27 C 2.510630 3.531569 3.817696 4.524496 5.301644 28 C 3.796289 4.725615 4.966472 5.759444 6.396329 29 C 4.305173 5.146139 5.626517 6.628438 7.367394 30 C 3.805669 4.549714 5.336545 6.473374 7.398497 31 C 2.529103 3.293369 4.286630 5.403126 6.473374 32 H 2.732532 3.256919 4.493330 5.648697 6.825065 33 H 4.672856 5.299571 6.172491 7.379615 8.326999 34 H 5.388685 6.193917 6.613553 7.619196 8.276125 35 H 4.657086 5.564856 5.592736 6.234058 6.683565 36 H 2.704624 3.673833 3.660544 4.044122 4.687892 37 H 1.096442 2.162093 2.696665 2.941519 4.116413 6 7 8 9 10 6 C 0.000000 7 C 1.390891 0.000000 8 C 2.410738 1.392163 0.000000 9 H 3.391352 2.147442 1.084337 0.000000 10 H 2.150103 1.083560 2.147424 2.468481 0.000000 11 H 1.083545 2.150492 3.393902 4.287075 2.480204 12 H 2.150680 3.389843 3.860556 4.944839 4.288485 13 H 3.393977 3.863790 3.386075 4.282961 4.947307 14 H 4.781800 3.982477 2.596938 2.345264 4.654461 15 O 5.020708 4.769473 3.618249 3.923584 5.702079 16 C 6.305905 6.031252 4.808156 4.972154 6.944355 17 O 6.368645 5.970909 4.707934 4.754760 6.819928 18 C 7.382783 6.937931 5.639579 5.574448 7.747876 19 H 7.634986 7.280317 6.060788 6.068566 8.104301 20 H 7.234909 6.599875 5.253269 4.997463 7.299267 21 H 8.314797 7.866999 6.545623 6.438330 8.672808 22 C 6.855674 6.867805 5.806173 6.172355 7.870565 23 H 7.006745 7.108767 6.125475 6.548422 8.120944 24 H 7.875838 7.847402 6.737965 7.023325 8.832141 25 H 6.367074 6.533166 5.600340 6.107265 7.573228 26 C 5.626517 4.966472 3.817696 3.660544 5.592736 27 C 5.468409 4.901764 4.052463 4.016105 5.440109 28 C 6.340289 5.632108 4.901764 4.660187 5.944592 29 C 7.240914 6.340289 5.468409 4.966713 6.550320 30 C 7.367394 6.396329 5.301644 4.687892 6.683565 31 C 6.628438 5.759444 4.524496 4.044122 6.234058 32 H 7.050679 6.169165 4.835377 4.308495 6.676979 33 H 8.247661 7.193127 6.073459 5.336844 7.403412 34 H 8.044079 7.102563 6.329615 5.766840 7.186588 35 H 6.550320 5.944592 5.440109 5.291850 6.177625 36 H 4.966713 4.660187 4.016105 4.256313 5.291850 37 H 4.892395 4.750691 3.778389 4.180937 5.671760 11 12 13 14 15 11 H 0.000000 12 H 2.479609 0.000000 13 H 4.288819 2.469630 0.000000 14 H 5.844211 5.502533 3.756359 0.000000 15 O 6.074434 4.895963 2.621957 2.078688 0.000000 16 C 7.366360 6.045606 3.614789 2.791795 1.436880 17 O 7.433530 6.311729 3.991600 2.699923 2.292718 18 C 8.449135 7.313256 4.954552 3.254692 2.433707 19 H 8.666783 7.442639 5.155101 3.869005 2.738260 20 H 8.303286 7.482921 5.262857 2.727180 2.654936 21 H 9.388053 8.181491 5.760690 4.093086 3.373544 22 C 7.851444 6.103765 3.666463 4.181442 2.396907 23 H 7.961162 6.124873 3.807445 4.631960 2.641565 24 H 8.876863 7.115288 4.688272 4.918141 3.348630 25 H 7.316297 5.426349 3.069820 4.391652 2.656829 26 C 6.613553 6.172491 4.493330 2.696665 3.669064 27 C 6.329615 6.073459 4.835377 3.778389 4.707934 28 C 7.102563 7.193127 6.169165 4.750691 5.970909 29 C 8.044079 8.247661 7.050679 4.892395 6.368645 30 C 8.276125 8.326999 6.825065 4.116413 5.646943 31 C 7.619196 7.379615 5.648697 2.941519 4.291733 32 H 8.084329 7.733457 5.809689 2.734645 3.991600 33 H 9.156252 9.284810 7.733457 4.708339 6.311729 34 H 8.778656 9.156252 8.084329 5.882098 7.433530 35 H 7.186588 7.403412 6.676979 5.671760 6.819928 36 H 5.766840 5.336844 4.308495 4.180937 4.754760 37 H 5.882098 4.708339 2.734645 3.046804 2.699923 16 17 18 19 20 16 C 0.000000 17 O 1.436880 0.000000 18 C 1.521158 2.396907 0.000000 19 H 2.156097 3.348630 1.091123 0.000000 20 H 2.156086 2.656829 1.090652 1.775145 0.000000 21 H 2.155848 2.641565 1.091398 1.773359 1.773417 22 C 1.521158 2.433707 2.536309 2.758666 3.474995 23 H 2.155848 3.373544 2.819122 2.600402 3.785345 24 H 2.156097 2.738260 2.758666 3.048259 3.774300 25 H 2.156086 2.654936 3.474995 3.774300 4.294233 26 C 3.627540 2.419204 4.473148 5.435946 4.223233 27 C 4.808156 3.618249 5.806173 6.737965 5.600340 28 C 6.031252 4.769473 6.867805 7.847402 6.533166 29 C 6.305905 5.020708 6.855674 7.875838 6.367074 30 C 5.459534 4.235641 5.770027 6.796699 5.196639 31 C 4.072814 2.885213 4.458922 5.482437 3.964749 32 H 3.614789 2.621957 3.666463 4.688272 3.069820 33 H 6.045606 4.895963 6.103765 7.115288 5.426349 34 H 7.366360 6.074434 7.851444 8.876863 7.316297 35 H 6.944355 5.702079 7.870565 8.832141 7.573228 36 H 4.972154 3.923584 6.172355 7.023325 6.107265 37 H 2.791795 2.078688 4.181442 4.918141 4.391652 21 22 23 24 25 21 H 0.000000 22 C 2.819122 0.000000 23 H 3.237432 1.091398 0.000000 24 H 2.600402 1.091123 1.773359 0.000000 25 H 3.785345 1.090652 1.773417 1.775145 0.000000 26 C 4.797425 4.661804 5.558441 5.065995 4.506046 27 C 6.125475 5.639579 6.545623 6.060788 5.253269 28 C 7.108767 6.937931 7.866999 7.280317 6.599875 29 C 7.006745 7.382783 8.314797 7.634986 7.234909 30 C 5.878774 6.666322 7.564208 6.870891 6.712724 31 C 4.648232 5.306886 6.182559 5.568529 5.398972 32 H 3.807445 4.954552 5.760690 5.155101 5.262857 33 H 6.124873 7.313256 8.181491 7.442639 7.482921 34 H 7.961162 8.449135 9.388053 8.666783 8.303286 35 H 8.120944 7.747876 8.672808 8.104301 7.299267 36 H 6.548422 5.574448 6.438330 6.068566 4.997463 37 H 4.631960 3.254692 4.093086 3.869005 2.727180 26 27 28 29 30 26 C 0.000000 27 C 1.394860 0.000000 28 C 2.421705 1.392163 0.000000 29 C 2.800016 2.410738 1.390891 0.000000 30 C 2.419350 2.776852 2.406587 1.393061 0.000000 31 C 1.396808 2.404668 2.781023 2.413292 1.390269 32 H 2.148016 3.386075 3.863790 3.393977 2.147380 33 H 3.398569 3.860556 3.389843 2.150680 1.083732 34 H 3.883558 3.393902 2.150492 1.083545 2.152117 35 H 3.400066 2.147424 1.083560 2.150103 3.390983 36 H 2.148337 1.084337 2.147442 3.391352 3.861153 37 H 2.137629 2.596938 3.982477 4.781800 4.547694 31 32 33 34 35 31 C 0.000000 32 H 1.082842 0.000000 33 H 2.145371 2.469630 0.000000 34 H 3.395262 4.288819 2.479609 0.000000 35 H 3.864561 4.947307 4.288485 2.480204 0.000000 36 H 3.388362 4.282961 4.944839 4.287075 2.468481 37 H 3.404307 3.756359 5.502533 5.844211 4.654461 36 37 36 H 0.000000 37 H 2.345264 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653801 -0.411791 0.564539 2 6 0 -0.653801 0.411791 0.564539 3 6 0 -0.726292 1.519872 -0.452296 4 6 0 -0.000000 2.701563 -0.287429 5 6 0 -0.047422 3.698945 -1.254812 6 6 0 -0.817874 3.526867 -2.402597 7 6 0 -1.545702 2.353925 -2.573046 8 6 0 -1.502662 1.359272 -1.599943 9 1 0 -2.079813 0.451029 -1.733274 10 1 0 -2.153482 2.214334 -3.459172 11 1 0 -0.854661 4.305317 -3.155413 12 1 0 0.516039 4.613635 -1.112234 13 1 0 0.590427 2.844208 0.609005 14 1 0 -1.498965 -0.271766 0.420895 15 8 0 -0.664476 0.934136 1.894114 16 6 0 0.000000 -0.000000 2.760418 17 8 0 0.664476 -0.934136 1.894114 18 6 0 -1.010430 -0.766320 3.600482 19 1 0 -1.521584 -0.088042 4.285470 20 1 0 -1.750896 -1.242768 2.956876 21 1 0 -0.505349 -1.537811 4.184300 22 6 0 1.010430 0.766320 3.600482 23 1 0 0.505349 1.537811 4.184300 24 1 0 1.521584 0.088042 4.285470 25 1 0 1.750896 1.242768 2.956876 26 6 0 0.726292 -1.519872 -0.452296 27 6 0 1.502662 -1.359272 -1.599943 28 6 0 1.545702 -2.353925 -2.573046 29 6 0 0.817874 -3.526867 -2.402597 30 6 0 0.047422 -3.698945 -1.254812 31 6 0 -0.000000 -2.701563 -0.287429 32 1 0 -0.590427 -2.844208 0.609005 33 1 0 -0.516039 -4.613635 -1.112234 34 1 0 0.854661 -4.305317 -3.155413 35 1 0 2.153482 -2.214334 -3.459172 36 1 0 2.079813 -0.451029 -1.733274 37 1 0 1.498965 0.271766 0.420895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080824 0.3554814 0.2171265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.4412376653 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.47D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.15D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21902412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2701. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 2701 1024. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2701. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2582 1729. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490737 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002321 -0.000015541 -0.000006316 2 6 -0.000015702 -0.000000598 0.000006316 3 6 0.000008918 0.000004180 0.000003881 4 6 0.000006763 0.000003153 0.000007829 5 6 -0.000013025 -0.000005969 -0.000003532 6 6 -0.000001838 0.000015982 0.000005787 7 6 0.000009215 -0.000001849 0.000006047 8 6 -0.000014098 -0.000006382 -0.000012398 9 1 0.000001042 0.000002149 0.000003018 10 1 -0.000003996 0.000000548 -0.000001232 11 1 -0.000005160 0.000000672 0.000002121 12 1 -0.000002003 0.000005124 0.000006429 13 1 0.000000148 0.000003456 0.000003596 14 1 0.000005756 -0.000003928 -0.000002573 15 8 -0.000002596 0.000015585 -0.000013046 16 6 0.000003398 0.000003042 -0.000000000 17 8 0.000015205 -0.000004295 0.000013046 18 6 -0.000009047 0.000003826 0.000000949 19 1 0.000002542 0.000001772 -0.000004411 20 1 -0.000001769 -0.000003453 -0.000003487 21 1 0.000002979 -0.000002089 0.000001157 22 6 0.000002807 -0.000009413 -0.000000949 23 1 -0.000001748 0.000003190 -0.000001157 24 1 0.000002041 0.000002332 0.000004411 25 1 -0.000003627 -0.000001378 0.000003487 26 6 0.000005135 0.000008404 -0.000003881 27 6 -0.000007894 -0.000013311 0.000012398 28 6 -0.000000824 0.000009362 -0.000006047 29 6 0.000015683 -0.000003584 -0.000005787 30 6 -0.000007365 -0.000012290 0.000003532 31 6 0.000003877 0.000006375 -0.000007829 32 1 0.000003451 -0.000000233 -0.000003596 33 1 0.000004872 -0.000002554 -0.000006429 34 1 0.000000100 -0.000005203 -0.000002121 35 1 0.000000105 -0.000004032 0.000001232 36 1 0.000002251 0.000000799 -0.000003018 37 1 -0.000003271 0.000006153 0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015982 RMS 0.000006519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010211 RMS 0.000003230 Search for a local minimum. Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 3.33D-08 DEPred=-6.68D-08 R=-4.98D-01 Trust test=-4.98D-01 RLast= 2.75D-03 DXMaxT set to 3.18D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00415 0.00416 0.00642 0.00648 Eigenvalues --- 0.01338 0.01506 0.01519 0.02093 0.02108 Eigenvalues --- 0.02115 0.02120 0.02122 0.02131 0.02136 Eigenvalues --- 0.02138 0.02139 0.02143 0.02146 0.02146 Eigenvalues --- 0.02148 0.02150 0.02157 0.02171 0.04581 Eigenvalues --- 0.04643 0.04972 0.05180 0.05291 0.05680 Eigenvalues --- 0.05701 0.05717 0.05766 0.07616 0.08744 Eigenvalues --- 0.08968 0.09885 0.13265 0.14841 0.15662 Eigenvalues --- 0.15966 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16058 0.16232 Eigenvalues --- 0.16271 0.20331 0.20908 0.21982 0.22000 Eigenvalues --- 0.22000 0.22044 0.23429 0.23473 0.24422 Eigenvalues --- 0.24989 0.25387 0.28781 0.29745 0.31243 Eigenvalues --- 0.31460 0.33515 0.33733 0.33962 0.34277 Eigenvalues --- 0.34300 0.34303 0.34350 0.34466 0.34793 Eigenvalues --- 0.35129 0.35149 0.35161 0.35169 0.35182 Eigenvalues --- 0.35183 0.35184 0.35350 0.35381 0.36049 Eigenvalues --- 0.37892 0.40777 0.40926 0.41824 0.41856 Eigenvalues --- 0.41888 0.42004 0.43296 0.45736 0.45931 Eigenvalues --- 0.46151 0.46264 0.46292 0.46438 0.49768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.83429671D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.28601 -0.27132 -0.03244 0.01775 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00036343 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92029 -0.00000 0.00005 -0.00004 0.00001 2.92030 R2 2.69955 -0.00001 -0.00004 -0.00000 -0.00004 2.69951 R3 2.84531 0.00000 0.00001 0.00001 0.00002 2.84533 R4 2.07197 -0.00001 -0.00001 -0.00001 -0.00002 2.07195 R5 2.84531 0.00000 0.00001 0.00001 0.00002 2.84533 R6 2.07197 -0.00001 -0.00001 -0.00001 -0.00002 2.07195 R7 2.69955 -0.00001 -0.00004 -0.00000 -0.00004 2.69951 R8 2.63959 -0.00000 0.00001 -0.00001 0.00000 2.63959 R9 2.63590 -0.00001 -0.00003 -0.00000 -0.00003 2.63588 R10 2.62723 -0.00001 -0.00002 -0.00001 -0.00003 2.62720 R11 2.04627 -0.00000 -0.00001 0.00000 -0.00001 2.04626 R12 2.63250 0.00000 0.00000 0.00001 0.00002 2.63252 R13 2.04796 -0.00000 -0.00001 -0.00000 -0.00001 2.04795 R14 2.62840 -0.00001 -0.00002 -0.00001 -0.00003 2.62838 R15 2.04760 -0.00000 -0.00001 -0.00000 -0.00001 2.04759 R16 2.63081 0.00001 0.00001 0.00001 0.00002 2.63082 R17 2.04763 -0.00000 -0.00001 -0.00000 -0.00001 2.04762 R18 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R19 2.71531 -0.00001 -0.00006 0.00001 -0.00005 2.71526 R20 2.71531 -0.00001 -0.00006 0.00001 -0.00005 2.71526 R21 2.87457 0.00000 0.00002 0.00001 0.00003 2.87460 R22 2.87457 0.00000 0.00002 0.00001 0.00003 2.87460 R23 2.06192 -0.00000 -0.00001 -0.00000 -0.00001 2.06191 R24 2.06103 -0.00000 -0.00000 -0.00001 -0.00001 2.06102 R25 2.06244 -0.00000 -0.00001 -0.00000 -0.00001 2.06243 R26 2.06244 -0.00000 -0.00001 -0.00000 -0.00001 2.06243 R27 2.06192 -0.00000 -0.00001 -0.00000 -0.00001 2.06191 R28 2.06103 -0.00000 -0.00000 -0.00001 -0.00001 2.06102 R29 2.63590 -0.00001 -0.00003 -0.00000 -0.00003 2.63588 R30 2.63959 -0.00000 0.00001 -0.00001 0.00000 2.63959 R31 2.63081 0.00001 0.00001 0.00001 0.00002 2.63082 R32 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R33 2.62840 -0.00001 -0.00002 -0.00001 -0.00003 2.62838 R34 2.04763 -0.00000 -0.00001 -0.00000 -0.00001 2.04762 R35 2.63250 0.00000 0.00000 0.00001 0.00002 2.63252 R36 2.04760 -0.00000 -0.00001 -0.00000 -0.00001 2.04759 R37 2.62723 -0.00001 -0.00002 -0.00001 -0.00003 2.62720 R38 2.04796 -0.00000 -0.00001 -0.00000 -0.00001 2.04795 R39 2.04627 -0.00000 -0.00001 0.00000 -0.00001 2.04626 A1 1.77337 -0.00000 0.00002 0.00000 0.00002 1.77339 A2 2.01856 -0.00001 -0.00003 -0.00004 -0.00007 2.01849 A3 1.89651 0.00000 0.00005 -0.00004 0.00001 1.89652 A4 1.93809 0.00001 0.00001 0.00003 0.00005 1.93814 A5 1.92211 0.00000 -0.00003 0.00004 0.00001 1.92212 A6 1.91051 -0.00000 -0.00002 -0.00000 -0.00002 1.91050 A7 2.01856 -0.00001 -0.00003 -0.00004 -0.00007 2.01849 A8 1.89651 0.00000 0.00005 -0.00004 0.00001 1.89652 A9 1.77337 -0.00000 0.00002 0.00000 0.00002 1.77339 A10 1.91051 -0.00000 -0.00002 -0.00000 -0.00002 1.91050 A11 1.93809 0.00001 0.00001 0.00003 0.00005 1.93814 A12 1.92211 0.00000 -0.00003 0.00004 0.00001 1.92212 A13 2.11514 0.00000 -0.00001 0.00002 0.00001 2.11515 A14 2.09175 -0.00000 0.00000 -0.00002 -0.00002 2.09173 A15 2.07593 0.00000 0.00001 -0.00000 0.00000 2.07594 A16 2.10256 0.00000 -0.00000 0.00000 -0.00000 2.10256 A17 2.08595 -0.00000 -0.00002 0.00000 -0.00002 2.08594 A18 2.09455 -0.00000 0.00003 -0.00001 0.00002 2.09457 A19 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A20 2.09004 0.00000 0.00001 0.00001 0.00002 2.09006 A21 2.09464 -0.00000 -0.00001 -0.00001 -0.00002 2.09462 A22 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A23 2.09726 -0.00000 -0.00001 -0.00001 -0.00001 2.09724 A24 2.09780 0.00000 0.00001 0.00001 0.00002 2.09782 A25 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A26 2.09714 0.00000 0.00000 0.00001 0.00001 2.09715 A27 2.09085 -0.00000 -0.00001 -0.00000 -0.00001 2.09084 A28 2.10604 0.00000 -0.00000 0.00000 -0.00000 2.10604 A29 2.08732 0.00000 0.00001 0.00002 0.00003 2.08735 A30 2.08982 -0.00000 -0.00000 -0.00002 -0.00003 2.08980 A31 1.89649 0.00000 0.00002 0.00003 0.00004 1.89654 A32 1.84731 -0.00001 0.00004 -0.00004 -0.00001 1.84731 A33 1.93188 0.00000 -0.00001 0.00001 0.00000 1.93188 A34 1.88875 0.00001 0.00002 0.00002 0.00003 1.88878 A35 1.88875 0.00001 0.00002 0.00002 0.00003 1.88878 A36 1.93188 0.00000 -0.00001 0.00001 0.00000 1.93188 A37 1.97147 -0.00001 -0.00005 -0.00002 -0.00006 1.97140 A38 1.89649 0.00000 0.00002 0.00003 0.00004 1.89654 A39 1.92273 -0.00000 -0.00001 -0.00003 -0.00004 1.92268 A40 1.92320 0.00000 -0.00002 0.00004 0.00002 1.92322 A41 1.92210 -0.00000 0.00000 -0.00001 -0.00000 1.92210 A42 1.90072 0.00000 -0.00000 0.00001 0.00001 1.90072 A43 1.89695 0.00000 0.00002 -0.00001 0.00000 1.89695 A44 1.89764 0.00000 0.00001 0.00001 0.00002 1.89766 A45 1.92210 -0.00000 0.00000 -0.00001 -0.00000 1.92210 A46 1.92273 -0.00000 -0.00001 -0.00003 -0.00004 1.92268 A47 1.92320 0.00000 -0.00002 0.00004 0.00002 1.92322 A48 1.89695 0.00000 0.00002 -0.00001 0.00000 1.89695 A49 1.89764 0.00000 0.00001 0.00001 0.00002 1.89766 A50 1.90072 0.00000 -0.00000 0.00001 0.00001 1.90072 A51 2.09175 -0.00000 0.00000 -0.00002 -0.00002 2.09173 A52 2.11514 0.00000 -0.00001 0.00002 0.00001 2.11515 A53 2.07593 0.00000 0.00001 -0.00000 0.00000 2.07594 A54 2.10604 0.00000 -0.00000 0.00000 -0.00000 2.10604 A55 2.08732 0.00000 0.00001 0.00002 0.00003 2.08735 A56 2.08982 -0.00000 -0.00000 -0.00002 -0.00003 2.08980 A57 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A58 2.09085 -0.00000 -0.00001 -0.00000 -0.00001 2.09084 A59 2.09714 0.00000 0.00000 0.00001 0.00001 2.09715 A60 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A61 2.09780 0.00000 0.00001 0.00001 0.00002 2.09782 A62 2.09726 -0.00000 -0.00001 -0.00001 -0.00001 2.09724 A63 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A64 2.09464 -0.00000 -0.00001 -0.00001 -0.00002 2.09462 A65 2.09004 0.00000 0.00001 0.00001 0.00002 2.09006 A66 2.10256 0.00000 -0.00000 0.00000 -0.00000 2.10256 A67 2.08595 -0.00000 -0.00002 0.00000 -0.00002 2.08594 A68 2.09455 -0.00000 0.00003 -0.00001 0.00002 2.09457 D1 2.73471 0.00000 -0.00012 0.00001 -0.00011 2.73460 D2 -1.39244 -0.00000 -0.00013 -0.00005 -0.00018 -1.39262 D3 0.63415 -0.00000 -0.00013 -0.00002 -0.00015 0.63400 D4 -1.44791 0.00000 -0.00011 0.00003 -0.00008 -1.44799 D5 0.70812 0.00000 -0.00012 -0.00003 -0.00014 0.70798 D6 2.73471 0.00000 -0.00012 0.00001 -0.00011 2.73460 D7 0.70812 0.00000 -0.00012 -0.00003 -0.00014 0.70798 D8 2.86415 -0.00000 -0.00012 -0.00008 -0.00021 2.86394 D9 -1.39244 -0.00000 -0.00013 -0.00005 -0.00018 -1.39262 D10 -0.52698 -0.00000 0.00011 0.00000 0.00012 -0.52686 D11 -2.68326 0.00000 0.00013 0.00003 0.00016 -2.68309 D12 1.48078 0.00000 0.00016 -0.00002 0.00014 1.48092 D13 1.82171 -0.00000 -0.00029 -0.00005 -0.00034 1.82137 D14 -1.29052 0.00000 -0.00028 0.00001 -0.00027 -1.29080 D15 -2.45289 -0.00000 -0.00028 -0.00005 -0.00033 -2.45321 D16 0.71807 -0.00000 -0.00027 0.00001 -0.00026 0.71781 D17 -0.32696 0.00000 -0.00032 0.00003 -0.00029 -0.32725 D18 2.84400 0.00000 -0.00031 0.00009 -0.00022 2.84377 D19 -1.29052 0.00000 -0.00028 0.00001 -0.00027 -1.29080 D20 1.82171 -0.00000 -0.00029 -0.00005 -0.00034 1.82137 D21 2.84400 0.00000 -0.00031 0.00009 -0.00022 2.84377 D22 -0.32696 0.00000 -0.00032 0.00003 -0.00029 -0.32725 D23 0.71807 -0.00000 -0.00027 0.00001 -0.00026 0.71781 D24 -2.45289 -0.00000 -0.00028 -0.00005 -0.00033 -2.45321 D25 -0.52698 -0.00000 0.00011 0.00000 0.00012 -0.52686 D26 -2.68326 0.00000 0.00013 0.00003 0.00016 -2.68309 D27 1.48078 0.00000 0.00016 -0.00002 0.00014 1.48092 D28 3.10861 -0.00000 -0.00003 -0.00002 -0.00006 3.10855 D29 -0.04990 -0.00000 -0.00001 -0.00003 -0.00004 -0.04994 D30 -0.00388 0.00000 -0.00003 0.00004 0.00001 -0.00387 D31 3.12080 0.00000 -0.00000 0.00002 0.00002 3.12082 D32 -3.10296 0.00000 0.00003 0.00003 0.00007 -3.10290 D33 0.04106 0.00000 0.00002 0.00009 0.00010 0.04117 D34 0.00992 0.00000 0.00003 -0.00002 0.00000 0.00993 D35 -3.12923 0.00000 0.00001 0.00003 0.00004 -3.12919 D36 -0.00392 -0.00000 0.00001 -0.00003 -0.00002 -0.00394 D37 3.13523 -0.00000 0.00001 -0.00003 -0.00001 3.13522 D38 -3.12851 -0.00000 -0.00001 -0.00002 -0.00003 -3.12854 D39 0.01064 -0.00000 -0.00001 -0.00001 -0.00002 0.01062 D40 0.00574 0.00000 -0.00000 0.00002 0.00002 0.00576 D41 3.14068 0.00000 -0.00001 0.00002 0.00000 3.14069 D42 -3.13340 0.00000 -0.00000 0.00001 0.00001 -3.13339 D43 0.00154 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D44 0.00026 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D45 3.13378 -0.00000 -0.00001 0.00000 -0.00001 3.13377 D46 -3.13468 0.00000 0.00001 -0.00001 0.00001 -3.13467 D47 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D48 -0.00818 -0.00000 -0.00001 0.00001 -0.00000 -0.00818 D49 3.13098 -0.00000 0.00000 -0.00004 -0.00004 3.13094 D50 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D51 -0.00257 -0.00000 0.00002 -0.00005 -0.00004 -0.00260 D52 0.21903 0.00000 -0.00004 -0.00000 -0.00004 0.21898 D53 -1.82363 -0.00000 -0.00008 -0.00000 -0.00008 -1.82371 D54 2.29050 0.00000 -0.00002 -0.00000 -0.00003 2.29047 D55 0.21903 0.00000 -0.00004 -0.00000 -0.00004 0.21898 D56 2.29050 0.00000 -0.00002 -0.00000 -0.00003 2.29047 D57 -1.82363 -0.00000 -0.00008 -0.00000 -0.00008 -1.82371 D58 -1.14333 -0.00000 0.00004 0.00004 0.00008 -1.14325 D59 0.95426 -0.00000 0.00002 0.00005 0.00007 0.95433 D60 3.04764 -0.00000 0.00003 0.00008 0.00011 3.04774 D61 3.12289 0.00000 -0.00001 0.00007 0.00007 3.12295 D62 -1.06271 0.00000 -0.00003 0.00009 0.00006 -1.06265 D63 1.03067 0.00000 -0.00002 0.00011 0.00009 1.03076 D64 0.97769 0.00000 0.00003 0.00006 0.00008 0.97777 D65 3.07528 0.00000 0.00001 0.00007 0.00007 3.07536 D66 -1.11453 0.00000 0.00001 0.00010 0.00011 -1.11442 D67 1.03067 0.00000 -0.00002 0.00011 0.00009 1.03076 D68 3.12289 0.00000 -0.00001 0.00007 0.00007 3.12295 D69 -1.06271 0.00000 -0.00003 0.00009 0.00006 -1.06265 D70 3.04764 -0.00000 0.00003 0.00008 0.00011 3.04774 D71 -1.14333 -0.00000 0.00004 0.00004 0.00008 -1.14325 D72 0.95426 -0.00000 0.00002 0.00005 0.00007 0.95433 D73 -1.11453 0.00000 0.00001 0.00010 0.00011 -1.11442 D74 0.97769 0.00000 0.00003 0.00006 0.00008 0.97777 D75 3.07528 0.00000 0.00001 0.00007 0.00007 3.07536 D76 -3.10296 0.00000 0.00003 0.00003 0.00007 -3.10290 D77 0.04106 0.00000 0.00002 0.00009 0.00010 0.04117 D78 0.00992 0.00000 0.00003 -0.00002 0.00000 0.00993 D79 -3.12923 0.00000 0.00001 0.00003 0.00004 -3.12919 D80 3.10861 -0.00000 -0.00003 -0.00002 -0.00006 3.10855 D81 -0.04990 -0.00000 -0.00001 -0.00003 -0.00004 -0.04994 D82 -0.00388 0.00000 -0.00003 0.00004 0.00001 -0.00387 D83 3.12080 0.00000 -0.00000 0.00002 0.00002 3.12082 D84 -0.00818 -0.00000 -0.00001 0.00001 -0.00000 -0.00818 D85 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D86 3.13098 -0.00000 0.00000 -0.00004 -0.00004 3.13094 D87 -0.00257 -0.00000 0.00002 -0.00005 -0.00004 -0.00260 D88 0.00026 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D89 -3.13468 0.00000 0.00001 -0.00001 0.00001 -3.13467 D90 3.13378 -0.00000 -0.00001 0.00000 -0.00001 3.13377 D91 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D92 0.00574 0.00000 -0.00000 0.00002 0.00002 0.00576 D93 -3.13340 0.00000 -0.00000 0.00001 0.00001 -3.13339 D94 3.14068 0.00000 -0.00001 0.00002 0.00000 3.14069 D95 0.00154 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D96 -0.00392 -0.00000 0.00001 -0.00003 -0.00002 -0.00394 D97 -3.12851 -0.00000 -0.00001 -0.00002 -0.00003 -3.12854 D98 3.13523 -0.00000 0.00001 -0.00003 -0.00001 3.13522 D99 0.01064 -0.00000 -0.00001 -0.00001 -0.00002 0.01062 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-7.439736D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5454 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4285 -DE/DX = 0.0 ! ! R3 R(1,26) 1.5057 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5057 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4285 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0828 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3922 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4369 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4369 -DE/DX = 0.0 ! ! R21 R(16,18) 1.5212 -DE/DX = 0.0 ! ! R22 R(16,22) 1.5212 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0907 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0914 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0914 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0911 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0907 -DE/DX = 0.0 ! ! R29 R(26,27) 1.3949 -DE/DX = 0.0 ! ! R30 R(26,31) 1.3968 -DE/DX = 0.0 ! ! R31 R(27,28) 1.3922 -DE/DX = 0.0 ! ! R32 R(27,36) 1.0843 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3909 -DE/DX = 0.0 ! ! R34 R(28,35) 1.0836 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3931 -DE/DX = 0.0 ! ! R36 R(29,34) 1.0835 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3903 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0837 -DE/DX = 0.0 ! ! R39 R(31,32) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,17) 101.6067 -DE/DX = 0.0 ! ! A2 A(2,1,26) 115.6549 -DE/DX = 0.0 ! ! A3 A(2,1,37) 108.6618 -DE/DX = 0.0 ! ! A4 A(17,1,26) 111.0446 -DE/DX = 0.0 ! ! A5 A(17,1,37) 110.1287 -DE/DX = 0.0 ! ! A6 A(26,1,37) 109.4644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6549 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.6618 -DE/DX = 0.0 ! ! A9 A(1,2,15) 101.6067 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.4644 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.0446 -DE/DX = 0.0 ! ! A12 A(14,2,15) 110.1287 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.1884 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.8485 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.9422 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4677 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.5163 -DE/DX = 0.0 ! ! A18 A(5,4,13) 120.0089 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2357 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.7504 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0138 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6399 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.164 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.195 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0447 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.157 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.7967 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.6671 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5947 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.7381 -DE/DX = 0.0 ! ! A31 A(2,15,16) 108.6611 -DE/DX = 0.0 ! ! A32 A(15,16,17) 105.8433 -DE/DX = 0.0 ! ! A33 A(15,16,18) 110.6886 -DE/DX = 0.0 ! ! A34 A(15,16,22) 108.2175 -DE/DX = 0.0 ! ! A35 A(17,16,18) 108.2175 -DE/DX = 0.0 ! ! A36 A(17,16,22) 110.6886 -DE/DX = 0.0 ! ! A37 A(18,16,22) 112.9566 -DE/DX = 0.0 ! ! A38 A(1,17,16) 108.6611 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1641 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1913 -DE/DX = 0.0 ! ! A41 A(16,18,21) 110.1281 -DE/DX = 0.0 ! ! A42 A(19,18,20) 108.9031 -DE/DX = 0.0 ! ! A43 A(19,18,21) 108.6873 -DE/DX = 0.0 ! ! A44 A(20,18,21) 108.727 -DE/DX = 0.0 ! ! A45 A(16,22,23) 110.1281 -DE/DX = 0.0 ! ! A46 A(16,22,24) 110.1641 -DE/DX = 0.0 ! ! A47 A(16,22,25) 110.1913 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.6873 -DE/DX = 0.0 ! ! A49 A(23,22,25) 108.727 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.9031 -DE/DX = 0.0 ! ! A51 A(1,26,27) 119.8485 -DE/DX = 0.0 ! ! A52 A(1,26,31) 121.1884 -DE/DX = 0.0 ! ! A53 A(27,26,31) 118.9422 -DE/DX = 0.0 ! ! A54 A(26,27,28) 120.6671 -DE/DX = 0.0 ! ! A55 A(26,27,36) 119.5947 -DE/DX = 0.0 ! ! A56 A(28,27,36) 119.7381 -DE/DX = 0.0 ! ! A57 A(27,28,29) 120.0447 -DE/DX = 0.0 ! ! A58 A(27,28,35) 119.7967 -DE/DX = 0.0 ! ! A59 A(29,28,35) 120.157 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.6399 -DE/DX = 0.0 ! ! A61 A(28,29,34) 120.195 -DE/DX = 0.0 ! ! A62 A(30,29,34) 120.164 -DE/DX = 0.0 ! ! A63 A(29,30,31) 120.2357 -DE/DX = 0.0 ! ! A64 A(29,30,33) 120.0138 -DE/DX = 0.0 ! ! A65 A(31,30,33) 119.7504 -DE/DX = 0.0 ! ! A66 A(26,31,30) 120.4677 -DE/DX = 0.0 ! ! A67 A(26,31,32) 119.5163 -DE/DX = 0.0 ! ! A68 A(30,31,32) 120.0089 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 156.6875 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -79.7812 -DE/DX = 0.0 ! ! D3 D(17,1,2,15) 36.3341 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -82.9591 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) 40.5722 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) 156.6875 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) 40.5722 -DE/DX = 0.0 ! ! D8 D(37,1,2,14) 164.1035 -DE/DX = 0.0 ! ! D9 D(37,1,2,15) -79.7812 -DE/DX = 0.0 ! ! D10 D(2,1,17,16) -30.1936 -DE/DX = 0.0 ! ! D11 D(26,1,17,16) -153.7392 -DE/DX = 0.0 ! ! D12 D(37,1,17,16) 84.8426 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 104.3761 -DE/DX = 0.0 ! ! D14 D(2,1,26,31) -73.9416 -DE/DX = 0.0 ! ! D15 D(17,1,26,27) -140.5401 -DE/DX = 0.0 ! ! D16 D(17,1,26,31) 41.1423 -DE/DX = 0.0 ! ! D17 D(37,1,26,27) -18.7334 -DE/DX = 0.0 ! ! D18 D(37,1,26,31) 162.949 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -73.9416 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 104.3761 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) 162.949 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) -18.7334 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 41.1423 -DE/DX = 0.0 ! ! D24 D(15,2,3,8) -140.5401 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) -30.1936 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) -153.7392 -DE/DX = 0.0 ! ! D27 D(14,2,15,16) 84.8426 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 178.1102 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) -2.859 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) -0.2224 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) 178.8084 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) -177.7867 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) 2.3527 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) 0.5686 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) -179.2919 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -0.2244 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 179.6357 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -179.2505 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 0.6097 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 0.329 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) 179.9477 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) -179.5307 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) 0.088 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.015 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) 179.5522 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) -179.6037 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) -0.0664 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) -0.4684 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) 179.3919 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) 179.9927 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.147 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) 12.5493 -DE/DX = 0.0 ! ! D53 D(2,15,16,18) -104.486 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 131.2359 -DE/DX = 0.0 ! ! D55 D(15,16,17,1) 12.5493 -DE/DX = 0.0 ! ! D56 D(18,16,17,1) 131.2359 -DE/DX = 0.0 ! ! D57 D(22,16,17,1) -104.486 -DE/DX = 0.0 ! ! D58 D(15,16,18,19) -65.5081 -DE/DX = 0.0 ! ! D59 D(15,16,18,20) 54.6751 -DE/DX = 0.0 ! ! D60 D(15,16,18,21) 174.6167 -DE/DX = 0.0 ! ! D61 D(17,16,18,19) 178.9282 -DE/DX = 0.0 ! ! D62 D(17,16,18,20) -60.8886 -DE/DX = 0.0 ! ! D63 D(17,16,18,21) 59.053 -DE/DX = 0.0 ! ! D64 D(22,16,18,19) 56.0175 -DE/DX = 0.0 ! ! D65 D(22,16,18,20) 176.2007 -DE/DX = 0.0 ! ! D66 D(22,16,18,21) -63.8577 -DE/DX = 0.0 ! ! D67 D(15,16,22,23) 59.053 -DE/DX = 0.0 ! ! D68 D(15,16,22,24) 178.9282 -DE/DX = 0.0 ! ! D69 D(15,16,22,25) -60.8886 -DE/DX = 0.0 ! ! D70 D(17,16,22,23) 174.6167 -DE/DX = 0.0 ! ! D71 D(17,16,22,24) -65.5081 -DE/DX = 0.0 ! ! D72 D(17,16,22,25) 54.6751 -DE/DX = 0.0 ! ! D73 D(18,16,22,23) -63.8577 -DE/DX = 0.0 ! ! D74 D(18,16,22,24) 56.0175 -DE/DX = 0.0 ! ! D75 D(18,16,22,25) 176.2007 -DE/DX = 0.0 ! ! D76 D(1,26,27,28) -177.7867 -DE/DX = 0.0 ! ! D77 D(1,26,27,36) 2.3527 -DE/DX = 0.0 ! ! D78 D(31,26,27,28) 0.5686 -DE/DX = 0.0 ! ! D79 D(31,26,27,36) -179.2919 -DE/DX = 0.0 ! ! D80 D(1,26,31,30) 178.1102 -DE/DX = 0.0 ! ! D81 D(1,26,31,32) -2.859 -DE/DX = 0.0 ! ! D82 D(27,26,31,30) -0.2224 -DE/DX = 0.0 ! ! D83 D(27,26,31,32) 178.8084 -DE/DX = 0.0 ! ! D84 D(26,27,28,29) -0.4684 -DE/DX = 0.0 ! ! D85 D(26,27,28,35) 179.9927 -DE/DX = 0.0 ! ! D86 D(36,27,28,29) 179.3919 -DE/DX = 0.0 ! ! D87 D(36,27,28,35) -0.147 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) 0.015 -DE/DX = 0.0 ! ! D89 D(27,28,29,34) -179.6037 -DE/DX = 0.0 ! ! D90 D(35,28,29,30) 179.5522 -DE/DX = 0.0 ! ! D91 D(35,28,29,34) -0.0664 -DE/DX = 0.0 ! ! D92 D(28,29,30,31) 0.329 -DE/DX = 0.0 ! ! D93 D(28,29,30,33) -179.5307 -DE/DX = 0.0 ! ! D94 D(34,29,30,31) 179.9477 -DE/DX = 0.0 ! ! D95 D(34,29,30,33) 0.088 -DE/DX = 0.0 ! ! D96 D(29,30,31,26) -0.2244 -DE/DX = 0.0 ! ! D97 D(29,30,31,32) -179.2505 -DE/DX = 0.0 ! ! D98 D(33,30,31,26) 179.6357 -DE/DX = 0.0 ! ! D99 D(33,30,31,32) 0.6097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006900 -0.006321 0.004083 2 6 0 -0.005524 0.007553 1.549323 3 6 0 1.346406 0.022060 2.211990 4 6 0 2.148622 -1.120964 2.243922 5 6 0 3.410786 -1.080343 2.825418 6 6 0 3.890342 0.104696 3.378887 7 6 0 3.096629 1.246593 3.352996 8 6 0 1.830143 1.202221 2.776661 9 1 0 1.211634 2.092816 2.768009 10 1 0 3.458387 2.170943 3.787518 11 1 0 4.873881 0.134829 3.832552 12 1 0 4.021057 -1.975600 2.849067 13 1 0 1.774607 -2.047080 1.825630 14 1 0 -0.587596 0.872915 1.887740 15 8 0 -0.707311 -1.201818 1.841972 16 6 0 -1.635193 -1.464232 0.776703 17 8 0 -1.272320 -0.570841 -0.288566 18 6 0 -3.056338 -1.136453 1.208940 19 1 0 -3.371902 -1.810876 2.006513 20 1 0 -3.112009 -0.109485 1.571927 21 1 0 -3.740419 -1.247673 0.365843 22 6 0 -1.465705 -2.912806 0.344465 23 1 0 -1.651487 -3.580504 1.187563 24 1 0 -2.170743 -3.152280 -0.453108 25 1 0 -0.451090 -3.081088 -0.018521 26 6 0 0.170008 1.335812 -0.658584 27 6 0 1.396213 1.686816 -1.223255 28 6 0 1.579607 2.940739 -1.799591 29 6 0 0.531933 3.855226 -1.825481 30 6 0 -0.698659 3.508914 -1.272013 31 6 0 -0.877851 2.258874 -0.690516 32 1 0 -1.839485 1.988986 -0.272224 33 1 0 -1.521366 4.213946 -1.295662 34 1 0 0.670056 4.829484 -2.279147 35 1 0 2.538138 3.198639 -2.234112 36 1 0 2.213379 0.974109 -1.214603 37 1 0 0.802994 -0.680037 -0.334334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545352 0.000000 3 C 2.582621 1.505673 0.000000 4 C 3.293369 2.529103 1.396808 0.000000 5 C 4.549714 3.805669 2.419350 1.390269 0.000000 6 C 5.146139 4.305173 2.800016 2.413292 1.393061 7 C 4.725615 3.796289 2.421705 2.781023 2.406587 8 C 3.531569 2.510630 1.394860 2.404668 2.776852 9 H 3.673833 2.704624 2.148337 3.388362 3.861153 10 H 5.564856 4.657086 3.400066 3.864561 3.390983 11 H 6.193917 5.388685 3.883558 3.395262 2.152117 12 H 5.299571 4.672856 3.398569 2.145371 1.083732 13 H 3.256919 2.732532 2.148016 1.082842 2.147380 14 H 2.162093 1.096442 2.137629 3.404307 4.547694 15 O 2.305894 1.428541 2.419204 2.885213 4.235641 16 C 2.327856 2.327856 3.627540 4.072814 5.459534 17 O 1.428541 2.305894 3.669064 4.291733 5.646943 18 C 3.480274 3.275985 4.661804 5.306886 6.666322 19 H 4.322319 3.853337 5.065995 5.568529 6.870891 20 H 3.492330 3.108771 4.506046 5.398972 6.712724 21 H 3.964117 4.114080 5.558441 6.182559 7.564208 22 C 3.275985 3.480274 4.473148 4.458922 5.770027 23 H 4.114080 3.964117 4.797425 4.648232 5.878774 24 H 3.853337 4.322319 5.435946 5.482437 6.796699 25 H 3.108771 3.492330 4.223233 3.964749 5.196639 26 C 1.505673 2.582621 3.368983 4.286630 5.336545 27 C 2.510630 3.531569 3.817696 4.524496 5.301644 28 C 3.796289 4.725615 4.966472 5.759444 6.396329 29 C 4.305173 5.146139 5.626517 6.628438 7.367394 30 C 3.805669 4.549714 5.336545 6.473374 7.398497 31 C 2.529103 3.293369 4.286630 5.403126 6.473374 32 H 2.732532 3.256919 4.493330 5.648697 6.825065 33 H 4.672856 5.299571 6.172491 7.379615 8.326999 34 H 5.388685 6.193917 6.613553 7.619196 8.276125 35 H 4.657086 5.564856 5.592736 6.234058 6.683565 36 H 2.704624 3.673833 3.660544 4.044122 4.687892 37 H 1.096442 2.162093 2.696665 2.941519 4.116413 6 7 8 9 10 6 C 0.000000 7 C 1.390891 0.000000 8 C 2.410738 1.392163 0.000000 9 H 3.391352 2.147442 1.084337 0.000000 10 H 2.150103 1.083560 2.147424 2.468481 0.000000 11 H 1.083545 2.150492 3.393902 4.287075 2.480204 12 H 2.150680 3.389843 3.860556 4.944839 4.288485 13 H 3.393977 3.863790 3.386075 4.282961 4.947307 14 H 4.781800 3.982477 2.596938 2.345264 4.654461 15 O 5.020708 4.769473 3.618249 3.923584 5.702079 16 C 6.305905 6.031252 4.808156 4.972154 6.944355 17 O 6.368645 5.970909 4.707934 4.754760 6.819928 18 C 7.382783 6.937931 5.639579 5.574448 7.747876 19 H 7.634986 7.280317 6.060788 6.068566 8.104301 20 H 7.234909 6.599875 5.253269 4.997463 7.299267 21 H 8.314797 7.866999 6.545623 6.438330 8.672808 22 C 6.855674 6.867805 5.806173 6.172355 7.870565 23 H 7.006745 7.108767 6.125475 6.548422 8.120944 24 H 7.875838 7.847402 6.737965 7.023325 8.832141 25 H 6.367074 6.533166 5.600340 6.107265 7.573228 26 C 5.626517 4.966472 3.817696 3.660544 5.592736 27 C 5.468409 4.901764 4.052463 4.016105 5.440109 28 C 6.340289 5.632108 4.901764 4.660187 5.944592 29 C 7.240914 6.340289 5.468409 4.966713 6.550320 30 C 7.367394 6.396329 5.301644 4.687892 6.683565 31 C 6.628438 5.759444 4.524496 4.044122 6.234058 32 H 7.050679 6.169165 4.835377 4.308495 6.676979 33 H 8.247661 7.193127 6.073459 5.336844 7.403412 34 H 8.044079 7.102563 6.329615 5.766840 7.186588 35 H 6.550320 5.944592 5.440109 5.291850 6.177625 36 H 4.966713 4.660187 4.016105 4.256313 5.291850 37 H 4.892395 4.750691 3.778389 4.180937 5.671760 11 12 13 14 15 11 H 0.000000 12 H 2.479609 0.000000 13 H 4.288819 2.469630 0.000000 14 H 5.844211 5.502533 3.756359 0.000000 15 O 6.074434 4.895963 2.621957 2.078688 0.000000 16 C 7.366360 6.045606 3.614789 2.791795 1.436880 17 O 7.433530 6.311729 3.991600 2.699923 2.292718 18 C 8.449135 7.313256 4.954552 3.254692 2.433707 19 H 8.666783 7.442639 5.155101 3.869005 2.738260 20 H 8.303286 7.482921 5.262857 2.727180 2.654936 21 H 9.388053 8.181491 5.760690 4.093086 3.373544 22 C 7.851444 6.103765 3.666463 4.181442 2.396907 23 H 7.961162 6.124873 3.807445 4.631960 2.641565 24 H 8.876863 7.115288 4.688272 4.918141 3.348630 25 H 7.316297 5.426349 3.069820 4.391652 2.656829 26 C 6.613553 6.172491 4.493330 2.696665 3.669064 27 C 6.329615 6.073459 4.835377 3.778389 4.707934 28 C 7.102563 7.193127 6.169165 4.750691 5.970909 29 C 8.044079 8.247661 7.050679 4.892395 6.368645 30 C 8.276125 8.326999 6.825065 4.116413 5.646943 31 C 7.619196 7.379615 5.648697 2.941519 4.291733 32 H 8.084329 7.733457 5.809689 2.734645 3.991600 33 H 9.156252 9.284810 7.733457 4.708339 6.311729 34 H 8.778656 9.156252 8.084329 5.882098 7.433530 35 H 7.186588 7.403412 6.676979 5.671760 6.819928 36 H 5.766840 5.336844 4.308495 4.180937 4.754760 37 H 5.882098 4.708339 2.734645 3.046804 2.699923 16 17 18 19 20 16 C 0.000000 17 O 1.436880 0.000000 18 C 1.521158 2.396907 0.000000 19 H 2.156097 3.348630 1.091123 0.000000 20 H 2.156086 2.656829 1.090652 1.775145 0.000000 21 H 2.155848 2.641565 1.091398 1.773359 1.773417 22 C 1.521158 2.433707 2.536309 2.758666 3.474995 23 H 2.155848 3.373544 2.819122 2.600402 3.785345 24 H 2.156097 2.738260 2.758666 3.048259 3.774300 25 H 2.156086 2.654936 3.474995 3.774300 4.294233 26 C 3.627540 2.419204 4.473148 5.435946 4.223233 27 C 4.808156 3.618249 5.806173 6.737965 5.600340 28 C 6.031252 4.769473 6.867805 7.847402 6.533166 29 C 6.305905 5.020708 6.855674 7.875838 6.367074 30 C 5.459534 4.235641 5.770027 6.796699 5.196639 31 C 4.072814 2.885213 4.458922 5.482437 3.964749 32 H 3.614789 2.621957 3.666463 4.688272 3.069820 33 H 6.045606 4.895963 6.103765 7.115288 5.426349 34 H 7.366360 6.074434 7.851444 8.876863 7.316297 35 H 6.944355 5.702079 7.870565 8.832141 7.573228 36 H 4.972154 3.923584 6.172355 7.023325 6.107265 37 H 2.791795 2.078688 4.181442 4.918141 4.391652 21 22 23 24 25 21 H 0.000000 22 C 2.819122 0.000000 23 H 3.237432 1.091398 0.000000 24 H 2.600402 1.091123 1.773359 0.000000 25 H 3.785345 1.090652 1.773417 1.775145 0.000000 26 C 4.797425 4.661804 5.558441 5.065995 4.506046 27 C 6.125475 5.639579 6.545623 6.060788 5.253269 28 C 7.108767 6.937931 7.866999 7.280317 6.599875 29 C 7.006745 7.382783 8.314797 7.634986 7.234909 30 C 5.878774 6.666322 7.564208 6.870891 6.712724 31 C 4.648232 5.306886 6.182559 5.568529 5.398972 32 H 3.807445 4.954552 5.760690 5.155101 5.262857 33 H 6.124873 7.313256 8.181491 7.442639 7.482921 34 H 7.961162 8.449135 9.388053 8.666783 8.303286 35 H 8.120944 7.747876 8.672808 8.104301 7.299267 36 H 6.548422 5.574448 6.438330 6.068566 4.997463 37 H 4.631960 3.254692 4.093086 3.869005 2.727180 26 27 28 29 30 26 C 0.000000 27 C 1.394860 0.000000 28 C 2.421705 1.392163 0.000000 29 C 2.800016 2.410738 1.390891 0.000000 30 C 2.419350 2.776852 2.406587 1.393061 0.000000 31 C 1.396808 2.404668 2.781023 2.413292 1.390269 32 H 2.148016 3.386075 3.863790 3.393977 2.147380 33 H 3.398569 3.860556 3.389843 2.150680 1.083732 34 H 3.883558 3.393902 2.150492 1.083545 2.152117 35 H 3.400066 2.147424 1.083560 2.150103 3.390983 36 H 2.148337 1.084337 2.147442 3.391352 3.861153 37 H 2.137629 2.596938 3.982477 4.781800 4.547694 31 32 33 34 35 31 C 0.000000 32 H 1.082842 0.000000 33 H 2.145371 2.469630 0.000000 34 H 3.395262 4.288819 2.479609 0.000000 35 H 3.864561 4.947307 4.288485 2.480204 0.000000 36 H 3.388362 4.282961 4.944839 4.287075 2.468481 37 H 3.404307 3.756359 5.502533 5.844211 4.654461 36 37 36 H 0.000000 37 H 2.345264 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653801 -0.411791 0.564539 2 6 0 -0.653801 0.411791 0.564539 3 6 0 -0.726292 1.519872 -0.452296 4 6 0 -0.000000 2.701563 -0.287429 5 6 0 -0.047422 3.698945 -1.254812 6 6 0 -0.817874 3.526867 -2.402597 7 6 0 -1.545702 2.353925 -2.573046 8 6 0 -1.502662 1.359272 -1.599943 9 1 0 -2.079813 0.451029 -1.733274 10 1 0 -2.153482 2.214334 -3.459172 11 1 0 -0.854661 4.305317 -3.155413 12 1 0 0.516039 4.613635 -1.112234 13 1 0 0.590427 2.844208 0.609005 14 1 0 -1.498965 -0.271766 0.420895 15 8 0 -0.664476 0.934136 1.894114 16 6 0 -0.000000 0.000000 2.760418 17 8 0 0.664476 -0.934136 1.894114 18 6 0 -1.010430 -0.766320 3.600482 19 1 0 -1.521584 -0.088042 4.285470 20 1 0 -1.750896 -1.242768 2.956876 21 1 0 -0.505349 -1.537811 4.184300 22 6 0 1.010430 0.766320 3.600482 23 1 0 0.505349 1.537811 4.184300 24 1 0 1.521584 0.088042 4.285470 25 1 0 1.750896 1.242768 2.956876 26 6 0 0.726292 -1.519872 -0.452296 27 6 0 1.502662 -1.359272 -1.599943 28 6 0 1.545702 -2.353925 -2.573046 29 6 0 0.817874 -3.526867 -2.402597 30 6 0 0.047422 -3.698945 -1.254812 31 6 0 0.000000 -2.701563 -0.287429 32 1 0 -0.590427 -2.844208 0.609005 33 1 0 -0.516039 -4.613635 -1.112234 34 1 0 0.854661 -4.305317 -3.155413 35 1 0 2.153482 -2.214334 -3.459172 36 1 0 2.079813 -0.451029 -1.733274 37 1 0 1.498965 0.271766 0.420895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080824 0.3554814 0.2171265 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13739 -19.13739 -10.28172 -10.23647 -10.23626 Alpha occ. eigenvalues -- -10.18857 -10.18856 -10.17968 -10.17968 -10.17911 Alpha occ. eigenvalues -- -10.17911 -10.17884 -10.17884 -10.17817 -10.17817 Alpha occ. eigenvalues -- -10.17795 -10.17795 -10.16214 -10.16214 -1.09633 Alpha occ. eigenvalues -- -1.00398 -0.87296 -0.86578 -0.81989 -0.76698 Alpha occ. eigenvalues -- -0.76436 -0.75498 -0.75440 -0.70390 -0.70256 Alpha occ. eigenvalues -- -0.65581 -0.61854 -0.61615 -0.59936 -0.58715 Alpha occ. eigenvalues -- -0.58331 -0.53128 -0.53106 -0.52074 -0.48917 Alpha occ. eigenvalues -- -0.47239 -0.46899 -0.45759 -0.45697 -0.44526 Alpha occ. eigenvalues -- -0.44110 -0.43017 -0.42872 -0.42375 -0.42361 Alpha occ. eigenvalues -- -0.39868 -0.39812 -0.39429 -0.37892 -0.37881 Alpha occ. eigenvalues -- -0.37137 -0.36959 -0.35561 -0.35348 -0.35065 Alpha occ. eigenvalues -- -0.34618 -0.34027 -0.29032 -0.27198 -0.26440 Alpha occ. eigenvalues -- -0.26217 -0.25931 -0.25163 Alpha virt. eigenvalues -- -0.02700 -0.02385 -0.02028 -0.01941 -0.00008 Alpha virt. eigenvalues -- 0.01052 0.01170 0.01468 0.02938 0.03287 Alpha virt. eigenvalues -- 0.03362 0.03420 0.04740 0.04769 0.05150 Alpha virt. eigenvalues -- 0.05229 0.05519 0.05591 0.06623 0.07070 Alpha virt. eigenvalues -- 0.07267 0.07680 0.07852 0.08626 0.08912 Alpha virt. eigenvalues -- 0.09857 0.09900 0.10442 0.10483 0.10957 Alpha virt. eigenvalues -- 0.11454 0.11747 0.11759 0.12183 0.12283 Alpha virt. eigenvalues -- 0.12654 0.13451 0.13453 0.13869 0.13927 Alpha virt. eigenvalues -- 0.14602 0.14844 0.15640 0.15703 0.16346 Alpha virt. eigenvalues -- 0.16559 0.16999 0.17278 0.17420 0.17533 Alpha virt. eigenvalues -- 0.17831 0.18047 0.18334 0.19220 0.19377 Alpha virt. eigenvalues -- 0.19811 0.19940 0.20146 0.20397 0.20484 Alpha virt. eigenvalues -- 0.20756 0.20837 0.20993 0.21230 0.22066 Alpha virt. eigenvalues -- 0.22161 0.22593 0.22901 0.23026 0.23152 Alpha virt. eigenvalues -- 0.23601 0.23754 0.24086 0.24492 0.24540 Alpha virt. eigenvalues -- 0.24932 0.25017 0.25083 0.25928 0.26224 Alpha virt. eigenvalues -- 0.26453 0.26550 0.27138 0.27157 0.27786 Alpha virt. eigenvalues -- 0.27959 0.28010 0.28967 0.29458 0.29799 Alpha virt. eigenvalues -- 0.30469 0.30567 0.30932 0.32115 0.32199 Alpha virt. eigenvalues -- 0.32845 0.32948 0.33063 0.33820 0.34345 Alpha virt. eigenvalues -- 0.34479 0.35037 0.35435 0.37285 0.37645 Alpha virt. eigenvalues -- 0.37739 0.37798 0.38295 0.38388 0.40080 Alpha virt. eigenvalues -- 0.41638 0.42054 0.44140 0.44281 0.44476 Alpha virt. eigenvalues -- 0.45969 0.45971 0.47778 0.49152 0.49630 Alpha virt. eigenvalues -- 0.49858 0.50591 0.51129 0.51350 0.51586 Alpha virt. eigenvalues -- 0.51764 0.52264 0.52362 0.52897 0.52922 Alpha virt. eigenvalues -- 0.53929 0.54406 0.54949 0.55212 0.55429 Alpha virt. eigenvalues -- 0.55815 0.56264 0.56731 0.57974 0.58491 Alpha virt. eigenvalues -- 0.58603 0.59453 0.59899 0.60492 0.61314 Alpha virt. eigenvalues -- 0.61488 0.62859 0.62870 0.63544 0.63772 Alpha virt. eigenvalues -- 0.64010 0.64613 0.65006 0.65101 0.65183 Alpha virt. eigenvalues -- 0.65456 0.66027 0.66344 0.66661 0.67548 Alpha virt. eigenvalues -- 0.68360 0.68972 0.69181 0.69412 0.69859 Alpha virt. eigenvalues -- 0.70571 0.70793 0.71197 0.72521 0.72663 Alpha virt. eigenvalues -- 0.73047 0.73246 0.73783 0.74333 0.75181 Alpha virt. eigenvalues -- 0.75194 0.75472 0.76819 0.77524 0.77615 Alpha virt. eigenvalues -- 0.77780 0.78895 0.79013 0.79841 0.80719 Alpha virt. eigenvalues -- 0.80826 0.80903 0.81308 0.81393 0.82020 Alpha virt. eigenvalues -- 0.82264 0.82656 0.82914 0.83796 0.84310 Alpha virt. eigenvalues -- 0.84585 0.84959 0.86064 0.86656 0.86939 Alpha virt. eigenvalues -- 0.88755 0.89397 0.89792 0.91955 0.93583 Alpha virt. eigenvalues -- 0.94142 0.95110 0.95764 0.97456 0.99360 Alpha virt. eigenvalues -- 0.99641 1.00787 1.01944 1.02480 1.04165 Alpha virt. eigenvalues -- 1.04302 1.04541 1.05607 1.06151 1.06784 Alpha virt. eigenvalues -- 1.07058 1.09246 1.11194 1.11344 1.12327 Alpha virt. eigenvalues -- 1.12670 1.13066 1.13620 1.17577 1.18928 Alpha virt. eigenvalues -- 1.19125 1.19893 1.20735 1.21323 1.21796 Alpha virt. eigenvalues -- 1.22412 1.22767 1.23949 1.24811 1.25074 Alpha virt. eigenvalues -- 1.25649 1.26226 1.26571 1.28114 1.29365 Alpha virt. eigenvalues -- 1.30311 1.31015 1.31167 1.31496 1.32283 Alpha virt. eigenvalues -- 1.32990 1.33610 1.33885 1.34346 1.35107 Alpha virt. eigenvalues -- 1.35262 1.35609 1.36006 1.37547 1.38111 Alpha virt. eigenvalues -- 1.38859 1.39203 1.40833 1.41584 1.45208 Alpha virt. eigenvalues -- 1.45778 1.45947 1.47696 1.47865 1.48279 Alpha virt. eigenvalues -- 1.49311 1.49878 1.50357 1.51742 1.52000 Alpha virt. eigenvalues -- 1.54396 1.54610 1.54679 1.55661 1.55754 Alpha virt. eigenvalues -- 1.56136 1.57489 1.58033 1.60108 1.61054 Alpha virt. eigenvalues -- 1.62158 1.63681 1.63842 1.66617 1.67822 Alpha virt. eigenvalues -- 1.68036 1.68759 1.69642 1.70354 1.73802 Alpha virt. eigenvalues -- 1.75186 1.77507 1.78811 1.79170 1.80720 Alpha virt. eigenvalues -- 1.83400 1.83641 1.86092 1.87954 1.88416 Alpha virt. eigenvalues -- 1.88437 1.89099 1.91537 1.93505 1.93506 Alpha virt. eigenvalues -- 1.95895 1.96203 1.98618 2.00622 2.02120 Alpha virt. eigenvalues -- 2.02578 2.05050 2.05902 2.10692 2.11790 Alpha virt. eigenvalues -- 2.15567 2.19407 2.19623 2.20617 2.21495 Alpha virt. eigenvalues -- 2.23126 2.24467 2.25638 2.26844 2.29067 Alpha virt. eigenvalues -- 2.31592 2.31672 2.32597 2.34453 2.34861 Alpha virt. eigenvalues -- 2.35413 2.35804 2.36567 2.39832 2.40644 Alpha virt. eigenvalues -- 2.41146 2.41998 2.44731 2.45466 2.45683 Alpha virt. eigenvalues -- 2.47213 2.49848 2.52073 2.54084 2.55860 Alpha virt. eigenvalues -- 2.61239 2.62365 2.63116 2.64080 2.66821 Alpha virt. eigenvalues -- 2.66899 2.67351 2.68395 2.69002 2.69745 Alpha virt. eigenvalues -- 2.70854 2.73565 2.75329 2.75570 2.75784 Alpha virt. eigenvalues -- 2.76769 2.77014 2.77679 2.78545 2.79320 Alpha virt. eigenvalues -- 2.80412 2.80900 2.84276 2.84404 2.84902 Alpha virt. eigenvalues -- 2.84985 2.86904 2.89127 2.89817 2.90883 Alpha virt. eigenvalues -- 2.92010 2.92611 2.94655 2.95494 2.98698 Alpha virt. eigenvalues -- 2.98812 3.01058 3.01792 3.03942 3.07459 Alpha virt. eigenvalues -- 3.07548 3.11612 3.11982 3.12228 3.12933 Alpha virt. eigenvalues -- 3.14902 3.16409 3.17313 3.17789 3.18730 Alpha virt. eigenvalues -- 3.19364 3.22203 3.22273 3.23730 3.24404 Alpha virt. eigenvalues -- 3.26715 3.27862 3.28342 3.28712 3.29408 Alpha virt. eigenvalues -- 3.30574 3.31033 3.31516 3.31799 3.32536 Alpha virt. eigenvalues -- 3.32575 3.33227 3.33529 3.35459 3.36505 Alpha virt. eigenvalues -- 3.38147 3.39483 3.41998 3.43192 3.43669 Alpha virt. eigenvalues -- 3.45707 3.46216 3.47319 3.47876 3.49117 Alpha virt. eigenvalues -- 3.49714 3.50188 3.50697 3.52073 3.52977 Alpha virt. eigenvalues -- 3.53587 3.55278 3.56840 3.57309 3.57318 Alpha virt. eigenvalues -- 3.58193 3.58356 3.58878 3.59577 3.60470 Alpha virt. eigenvalues -- 3.60536 3.61455 3.62586 3.62951 3.63176 Alpha virt. eigenvalues -- 3.64756 3.64980 3.65249 3.67128 3.68955 Alpha virt. eigenvalues -- 3.69464 3.70365 3.71319 3.73253 3.74185 Alpha virt. eigenvalues -- 3.75020 3.75957 3.76640 3.77268 3.77595 Alpha virt. eigenvalues -- 3.77823 3.78386 3.79323 3.80052 3.83333 Alpha virt. eigenvalues -- 3.83968 3.86340 3.87144 3.88440 3.89537 Alpha virt. eigenvalues -- 3.90596 3.90893 3.93070 3.93701 3.94559 Alpha virt. eigenvalues -- 3.95032 3.95561 3.97084 3.97412 3.97843 Alpha virt. eigenvalues -- 3.99723 4.02234 4.07633 4.09186 4.10187 Alpha virt. eigenvalues -- 4.11229 4.15954 4.19581 4.20846 4.20988 Alpha virt. eigenvalues -- 4.24153 4.24451 4.28136 4.30560 4.34263 Alpha virt. eigenvalues -- 4.34304 4.43164 4.43311 4.53546 4.53968 Alpha virt. eigenvalues -- 4.54632 4.58765 4.59627 4.66580 4.68758 Alpha virt. eigenvalues -- 4.83462 4.83535 4.89678 4.91139 5.24017 Alpha virt. eigenvalues -- 5.27215 5.30138 5.30953 5.47507 5.61311 Alpha virt. eigenvalues -- 5.65275 5.85509 7.01795 7.12731 7.13735 Alpha virt. eigenvalues -- 7.14506 7.17065 7.22569 7.24191 7.41347 Alpha virt. eigenvalues -- 7.56886 7.58330 23.68311 23.69784 23.85242 Alpha virt. eigenvalues -- 23.90654 24.00509 24.00757 24.01118 24.03880 Alpha virt. eigenvalues -- 24.05221 24.06511 24.08184 24.11391 24.11430 Alpha virt. eigenvalues -- 24.13426 24.13495 24.19644 24.20672 50.08976 Alpha virt. eigenvalues -- 50.14783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.172142 -2.491222 -0.800058 0.615676 0.127524 0.067473 2 C -2.491222 9.172142 0.728414 -0.855059 0.277060 -0.317891 3 C -0.800058 0.728414 8.193417 -0.919845 -0.937540 -0.712038 4 C 0.615676 -0.855059 -0.919845 10.538285 -1.218296 0.396968 5 C 0.127524 0.277060 -0.937540 -1.218296 7.920974 0.219945 6 C 0.067473 -0.317891 -0.712038 0.396968 0.219945 5.589453 7 C -0.301731 0.082736 0.191183 -1.046704 0.447128 0.148573 8 C 0.139196 -0.773877 0.280111 -1.848687 -0.987274 0.377486 9 H 0.011313 -0.019882 -0.102883 -0.018098 0.000569 0.023144 10 H -0.000003 0.005476 0.008978 -0.013971 0.024069 -0.072845 11 H -0.000206 -0.002345 -0.003657 0.026454 -0.075539 0.450677 12 H 0.000850 0.002699 0.030152 -0.049016 0.414495 -0.075281 13 H 0.005993 -0.022572 -0.038497 0.415652 -0.049861 0.018463 14 H 0.051780 0.430050 -0.153410 -0.044868 0.012703 -0.002967 15 O 0.149940 0.013160 -0.010450 -0.012013 0.080703 0.004199 16 C -0.507825 -0.507825 0.041036 -0.196933 -0.084592 0.013220 17 O 0.013160 0.149940 -0.006330 -0.010377 -0.000342 -0.002515 18 C 0.372630 -0.374082 0.056123 0.009044 -0.004954 0.008349 19 H 0.022868 -0.009271 -0.003075 0.003783 0.000892 -0.000046 20 H -0.007839 0.010534 0.014572 -0.001104 -0.000189 0.000111 21 H -0.021085 0.007265 0.001499 -0.000130 -0.000032 0.000003 22 C -0.374082 0.372630 -0.023015 -0.025141 -0.012623 -0.008956 23 H 0.007265 -0.021085 -0.000452 0.002497 -0.000336 0.000165 24 H -0.009271 0.022868 -0.005017 0.001152 0.000464 -0.000059 25 H 0.010534 -0.007839 -0.028134 0.015440 0.006623 0.000263 26 C 0.728414 -0.800058 -0.333439 0.441387 0.059768 -0.002850 27 C -0.773877 0.139196 -0.418131 -0.043026 -0.131127 0.047199 28 C 0.082736 -0.301731 -0.180613 0.204954 0.061137 0.003105 29 C -0.317891 0.067473 -0.002850 -0.019018 -0.013671 0.004659 30 C 0.277060 0.127524 0.059768 0.039933 0.047064 -0.013671 31 C -0.855059 0.615676 0.441387 -0.169199 0.039933 -0.019018 32 H -0.022572 0.005993 0.002584 -0.001431 -0.000174 0.000047 33 H 0.002699 0.000850 -0.000619 -0.000156 -0.000001 -0.000006 34 H -0.002345 -0.000206 -0.000042 -0.000019 0.000008 -0.000005 35 H 0.005476 -0.000003 0.000643 0.000109 -0.000025 -0.000001 36 H -0.019882 0.011313 0.000594 -0.003331 -0.003631 -0.000114 37 H 0.430050 0.051780 0.025509 -0.059530 0.020046 -0.004019 7 8 9 10 11 12 1 C -0.301731 0.139196 0.011313 -0.000003 -0.000206 0.000850 2 C 0.082736 -0.773877 -0.019882 0.005476 -0.002345 0.002699 3 C 0.191183 0.280111 -0.102883 0.008978 -0.003657 0.030152 4 C -1.046704 -1.848687 -0.018098 -0.013971 0.026454 -0.049016 5 C 0.447128 -0.987274 0.000569 0.024069 -0.075539 0.414495 6 C 0.148573 0.377486 0.023144 -0.072845 0.450677 -0.075281 7 C 7.063207 -0.544358 -0.061479 0.426937 -0.065820 0.012604 8 C -0.544358 9.527882 0.507115 -0.036605 0.010935 0.005100 9 H -0.061479 0.507115 0.561389 -0.005525 -0.000397 0.000090 10 H 0.426937 -0.036605 -0.005525 0.570184 -0.005283 -0.000383 11 H -0.065820 0.010935 -0.000397 -0.005283 0.571370 -0.005369 12 H 0.012604 0.005100 0.000090 -0.000383 -0.005369 0.571661 13 H -0.001751 0.019329 -0.000380 0.000088 -0.000377 -0.005382 14 H 0.018462 0.059023 0.008531 -0.000066 -0.000002 0.000022 15 O -0.009792 -0.008225 0.000427 0.000015 0.000013 0.000001 16 C -0.110286 0.012960 0.000813 -0.000088 -0.000004 -0.000035 17 O 0.012188 0.000124 -0.000244 -0.000002 0.000001 -0.000005 18 C -0.009639 0.076236 0.000707 -0.000016 -0.000001 -0.000038 19 H 0.000075 -0.001458 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000003 0.004102 0.000012 0.000000 -0.000000 0.000000 21 H -0.000009 0.000050 -0.000001 -0.000000 -0.000000 0.000000 22 C 0.014354 -0.023561 -0.000286 0.000011 -0.000014 0.000133 23 H -0.000357 -0.001283 0.000000 0.000000 0.000000 -0.000000 24 H 0.000112 -0.000278 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000284 -0.004918 -0.000001 0.000000 0.000000 0.000001 26 C -0.180613 -0.418131 0.000594 0.000643 -0.000042 -0.000619 27 C -0.103817 0.437391 0.002823 -0.000751 -0.000082 0.000043 28 C -0.063929 -0.103817 -0.001510 -0.000009 0.000078 -0.000014 29 C 0.003105 0.047199 -0.000114 -0.000001 -0.000005 -0.000006 30 C 0.061137 -0.131127 -0.003631 -0.000025 0.000008 -0.000001 31 C 0.204954 -0.043026 -0.003331 0.000109 -0.000019 -0.000156 32 H 0.000123 0.003385 0.000001 0.000000 -0.000000 -0.000000 33 H -0.000014 0.000043 0.000001 -0.000000 0.000000 0.000000 34 H 0.000078 -0.000082 0.000002 -0.000000 0.000000 0.000000 35 H -0.000009 -0.000751 0.000004 0.000000 -0.000000 -0.000000 36 H -0.001510 0.002823 -0.000041 0.000004 0.000002 0.000001 37 H 0.009904 0.022497 0.000040 -0.000001 0.000002 0.000002 13 14 15 16 17 18 1 C 0.005993 0.051780 0.149940 -0.507825 0.013160 0.372630 2 C -0.022572 0.430050 0.013160 -0.507825 0.149940 -0.374082 3 C -0.038497 -0.153410 -0.010450 0.041036 -0.006330 0.056123 4 C 0.415652 -0.044868 -0.012013 -0.196933 -0.010377 0.009044 5 C -0.049861 0.012703 0.080703 -0.084592 -0.000342 -0.004954 6 C 0.018463 -0.002967 0.004199 0.013220 -0.002515 0.008349 7 C -0.001751 0.018462 -0.009792 -0.110286 0.012188 -0.009639 8 C 0.019329 0.059023 -0.008225 0.012960 0.000124 0.076236 9 H -0.000380 0.008531 0.000427 0.000813 -0.000244 0.000707 10 H 0.000088 -0.000066 0.000015 -0.000088 -0.000002 -0.000016 11 H -0.000377 -0.000002 0.000013 -0.000004 0.000001 -0.000001 12 H -0.005382 0.000022 0.000001 -0.000035 -0.000005 -0.000038 13 H 0.544980 -0.000270 -0.001381 -0.013232 -0.001105 0.000353 14 H -0.000270 0.606630 -0.040014 -0.057504 -0.003884 0.034873 15 O -0.001381 -0.040014 8.242292 0.321654 -0.059938 -0.035993 16 C -0.013232 -0.057504 0.321654 8.021825 0.321654 -0.437611 17 O -0.001105 -0.003884 -0.059938 0.321654 8.242292 -0.310273 18 C 0.000353 0.034873 -0.035993 -0.437611 -0.310273 7.494248 19 H -0.000001 0.000087 -0.001519 -0.000095 0.009954 0.343163 20 H -0.000002 0.001509 -0.003947 -0.107713 -0.004854 0.485100 21 H -0.000001 -0.000274 0.008431 -0.009405 -0.001902 0.389571 22 C 0.001578 -0.023291 -0.310273 -0.437611 -0.035993 -1.686055 23 H 0.000147 0.000021 -0.001902 -0.009405 0.008431 0.000042 24 H -0.000018 0.000104 0.009954 -0.000095 -0.001519 0.011373 25 H 0.000365 -0.000038 -0.004854 -0.107713 -0.003947 -0.014163 26 C 0.002584 0.025509 -0.006330 0.041036 -0.010450 -0.023015 27 C 0.003385 0.022497 0.000124 0.012960 -0.008225 -0.023561 28 C 0.000123 0.009904 0.012188 -0.110286 -0.009792 0.014354 29 C 0.000047 -0.004019 -0.002515 0.013220 0.004199 -0.008956 30 C -0.000174 0.020046 -0.000342 -0.084592 0.080703 -0.012623 31 C -0.001431 -0.059530 -0.010377 -0.196933 -0.012013 -0.025141 32 H 0.000003 0.000885 -0.001105 -0.013232 -0.001381 0.001578 33 H -0.000000 0.000002 -0.000005 -0.000035 0.000001 0.000133 34 H -0.000000 0.000002 0.000001 -0.000004 0.000013 -0.000014 35 H 0.000000 -0.000001 -0.000002 -0.000088 0.000015 0.000011 36 H 0.000001 0.000040 -0.000244 0.000813 0.000427 -0.000286 37 H 0.000885 0.006107 -0.003884 -0.057504 -0.040014 -0.023291 19 20 21 22 23 24 1 C 0.022868 -0.007839 -0.021085 -0.374082 0.007265 -0.009271 2 C -0.009271 0.010534 0.007265 0.372630 -0.021085 0.022868 3 C -0.003075 0.014572 0.001499 -0.023015 -0.000452 -0.005017 4 C 0.003783 -0.001104 -0.000130 -0.025141 0.002497 0.001152 5 C 0.000892 -0.000189 -0.000032 -0.012623 -0.000336 0.000464 6 C -0.000046 0.000111 0.000003 -0.008956 0.000165 -0.000059 7 C 0.000075 -0.000003 -0.000009 0.014354 -0.000357 0.000112 8 C -0.001458 0.004102 0.000050 -0.023561 -0.001283 -0.000278 9 H 0.000000 0.000012 -0.000001 -0.000286 0.000000 0.000000 10 H -0.000000 0.000000 -0.000000 0.000011 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000014 0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000133 -0.000000 -0.000000 13 H -0.000001 -0.000002 -0.000001 0.001578 0.000147 -0.000018 14 H 0.000087 0.001509 -0.000274 -0.023291 0.000021 0.000104 15 O -0.001519 -0.003947 0.008431 -0.310273 -0.001902 0.009954 16 C -0.000095 -0.107713 -0.009405 -0.437611 -0.009405 -0.000095 17 O 0.009954 -0.004854 -0.001902 -0.035993 0.008431 -0.001519 18 C 0.343163 0.485100 0.389571 -1.686055 0.000042 0.011373 19 H 0.539242 -0.025469 -0.027343 0.011373 0.000375 0.000862 20 H -0.025469 0.546110 -0.026675 -0.014163 0.000003 0.000189 21 H -0.027343 -0.026675 0.534795 0.000042 0.000465 0.000375 22 C 0.011373 -0.014163 0.000042 7.494248 0.389571 0.343163 23 H 0.000375 0.000003 0.000465 0.389571 0.534795 -0.027343 24 H 0.000862 0.000189 0.000375 0.343163 -0.027343 0.539242 25 H 0.000189 -0.000453 0.000003 0.485100 -0.026675 -0.025469 26 C -0.005017 -0.028134 -0.000452 0.056123 0.001499 -0.003075 27 C -0.000278 -0.004918 -0.001283 0.076236 0.000050 -0.001458 28 C 0.000112 -0.000284 -0.000357 -0.009639 -0.000009 0.000075 29 C -0.000059 0.000263 0.000165 0.008349 0.000003 -0.000046 30 C 0.000464 0.006623 -0.000336 -0.004954 -0.000032 0.000892 31 C 0.001152 0.015440 0.002497 0.009044 -0.000130 0.003783 32 H -0.000018 0.000365 0.000147 0.000353 -0.000001 -0.000001 33 H -0.000000 0.000001 -0.000000 -0.000038 0.000000 -0.000000 34 H 0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 -0.000016 -0.000000 -0.000000 36 H 0.000000 -0.000001 0.000000 0.000707 -0.000001 0.000000 37 H 0.000104 -0.000038 0.000021 0.034873 -0.000274 0.000087 25 26 27 28 29 30 1 C 0.010534 0.728414 -0.773877 0.082736 -0.317891 0.277060 2 C -0.007839 -0.800058 0.139196 -0.301731 0.067473 0.127524 3 C -0.028134 -0.333439 -0.418131 -0.180613 -0.002850 0.059768 4 C 0.015440 0.441387 -0.043026 0.204954 -0.019018 0.039933 5 C 0.006623 0.059768 -0.131127 0.061137 -0.013671 0.047064 6 C 0.000263 -0.002850 0.047199 0.003105 0.004659 -0.013671 7 C -0.000284 -0.180613 -0.103817 -0.063929 0.003105 0.061137 8 C -0.004918 -0.418131 0.437391 -0.103817 0.047199 -0.131127 9 H -0.000001 0.000594 0.002823 -0.001510 -0.000114 -0.003631 10 H 0.000000 0.000643 -0.000751 -0.000009 -0.000001 -0.000025 11 H 0.000000 -0.000042 -0.000082 0.000078 -0.000005 0.000008 12 H 0.000001 -0.000619 0.000043 -0.000014 -0.000006 -0.000001 13 H 0.000365 0.002584 0.003385 0.000123 0.000047 -0.000174 14 H -0.000038 0.025509 0.022497 0.009904 -0.004019 0.020046 15 O -0.004854 -0.006330 0.000124 0.012188 -0.002515 -0.000342 16 C -0.107713 0.041036 0.012960 -0.110286 0.013220 -0.084592 17 O -0.003947 -0.010450 -0.008225 -0.009792 0.004199 0.080703 18 C -0.014163 -0.023015 -0.023561 0.014354 -0.008956 -0.012623 19 H 0.000189 -0.005017 -0.000278 0.000112 -0.000059 0.000464 20 H -0.000453 -0.028134 -0.004918 -0.000284 0.000263 0.006623 21 H 0.000003 -0.000452 -0.001283 -0.000357 0.000165 -0.000336 22 C 0.485100 0.056123 0.076236 -0.009639 0.008349 -0.004954 23 H -0.026675 0.001499 0.000050 -0.000009 0.000003 -0.000032 24 H -0.025469 -0.003075 -0.001458 0.000075 -0.000046 0.000892 25 H 0.546110 0.014572 0.004102 -0.000003 0.000111 -0.000189 26 C 0.014572 8.193417 0.280111 0.191183 -0.712038 -0.937540 27 C 0.004102 0.280111 9.527882 -0.544358 0.377486 -0.987274 28 C -0.000003 0.191183 -0.544358 7.063207 0.148573 0.447128 29 C 0.000111 -0.712038 0.377486 0.148573 5.589453 0.219945 30 C -0.000189 -0.937540 -0.987274 0.447128 0.219945 7.920974 31 C -0.001104 -0.919845 -1.848687 -1.046704 0.396968 -1.218296 32 H -0.000002 -0.038497 0.019329 -0.001751 0.018463 -0.049861 33 H 0.000000 0.030152 0.005100 0.012604 -0.075281 0.414495 34 H -0.000000 -0.003657 0.010935 -0.065820 0.450677 -0.075539 35 H 0.000000 0.008978 -0.036605 0.426937 -0.072845 0.024069 36 H 0.000012 -0.102883 0.507115 -0.061479 0.023144 0.000569 37 H 0.001509 -0.153410 0.059023 0.018462 -0.002967 0.012703 31 32 33 34 35 36 1 C -0.855059 -0.022572 0.002699 -0.002345 0.005476 -0.019882 2 C 0.615676 0.005993 0.000850 -0.000206 -0.000003 0.011313 3 C 0.441387 0.002584 -0.000619 -0.000042 0.000643 0.000594 4 C -0.169199 -0.001431 -0.000156 -0.000019 0.000109 -0.003331 5 C 0.039933 -0.000174 -0.000001 0.000008 -0.000025 -0.003631 6 C -0.019018 0.000047 -0.000006 -0.000005 -0.000001 -0.000114 7 C 0.204954 0.000123 -0.000014 0.000078 -0.000009 -0.001510 8 C -0.043026 0.003385 0.000043 -0.000082 -0.000751 0.002823 9 H -0.003331 0.000001 0.000001 0.000002 0.000004 -0.000041 10 H 0.000109 0.000000 -0.000000 -0.000000 0.000000 0.000004 11 H -0.000019 -0.000000 0.000000 0.000000 -0.000000 0.000002 12 H -0.000156 -0.000000 0.000000 0.000000 -0.000000 0.000001 13 H -0.001431 0.000003 -0.000000 -0.000000 0.000000 0.000001 14 H -0.059530 0.000885 0.000002 0.000002 -0.000001 0.000040 15 O -0.010377 -0.001105 -0.000005 0.000001 -0.000002 -0.000244 16 C -0.196933 -0.013232 -0.000035 -0.000004 -0.000088 0.000813 17 O -0.012013 -0.001381 0.000001 0.000013 0.000015 0.000427 18 C -0.025141 0.001578 0.000133 -0.000014 0.000011 -0.000286 19 H 0.001152 -0.000018 -0.000000 0.000000 -0.000000 0.000000 20 H 0.015440 0.000365 0.000001 0.000000 0.000000 -0.000001 21 H 0.002497 0.000147 -0.000000 0.000000 0.000000 0.000000 22 C 0.009044 0.000353 -0.000038 -0.000001 -0.000016 0.000707 23 H -0.000130 -0.000001 0.000000 -0.000000 -0.000000 -0.000001 24 H 0.003783 -0.000001 -0.000000 0.000000 -0.000000 0.000000 25 H -0.001104 -0.000002 0.000000 -0.000000 0.000000 0.000012 26 C -0.919845 -0.038497 0.030152 -0.003657 0.008978 -0.102883 27 C -1.848687 0.019329 0.005100 0.010935 -0.036605 0.507115 28 C -1.046704 -0.001751 0.012604 -0.065820 0.426937 -0.061479 29 C 0.396968 0.018463 -0.075281 0.450677 -0.072845 0.023144 30 C -1.218296 -0.049861 0.414495 -0.075539 0.024069 0.000569 31 C 10.538285 0.415652 -0.049016 0.026454 -0.013971 -0.018098 32 H 0.415652 0.544980 -0.005382 -0.000377 0.000088 -0.000380 33 H -0.049016 -0.005382 0.571661 -0.005369 -0.000383 0.000090 34 H 0.026454 -0.000377 -0.005369 0.571370 -0.005283 -0.000397 35 H -0.013971 0.000088 -0.000383 -0.005283 0.570184 -0.005525 36 H -0.018098 -0.000380 0.000090 -0.000397 -0.005525 0.561389 37 H -0.044868 -0.000270 0.000022 -0.000002 -0.000066 0.008531 37 1 C 0.430050 2 C 0.051780 3 C 0.025509 4 C -0.059530 5 C 0.020046 6 C -0.004019 7 C 0.009904 8 C 0.022497 9 H 0.000040 10 H -0.000001 11 H 0.000002 12 H 0.000002 13 H 0.000885 14 H 0.006107 15 O -0.003884 16 C -0.057504 17 O -0.040014 18 C -0.023291 19 H 0.000104 20 H -0.000038 21 H 0.000021 22 C 0.034873 23 H -0.000274 24 H 0.000087 25 H 0.001509 26 C -0.153410 27 C 0.059023 28 C 0.018462 29 C -0.002967 30 C 0.012703 31 C -0.044868 32 H -0.000270 33 H 0.000022 34 H -0.000002 35 H -0.000066 36 H 0.008531 37 H 0.606630 Mulliken charges: 1 1 C 0.210168 2 C 0.210168 3 C 0.604123 4 C -0.155380 5 C -0.240898 6 C -0.141222 7 C -0.194754 8 C -0.605531 9 H 0.100228 10 H 0.099059 11 H 0.099623 12 H 0.098452 13 H 0.122461 14 H 0.081354 15 O -0.317994 16 C 0.249452 17 O -0.317994 18 C -0.308178 19 H 0.138958 20 H 0.140853 21 H 0.143953 22 C -0.308178 23 H 0.143953 24 H 0.138958 25 H 0.140853 26 C 0.604123 27 C -0.605531 28 C -0.194754 29 C -0.141222 30 C -0.240898 31 C -0.155380 32 H 0.122461 33 H 0.098452 34 H 0.099623 35 H 0.099059 36 H 0.100228 37 H 0.081354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291522 2 C 0.291522 3 C 0.604123 4 C -0.032919 5 C -0.142446 6 C -0.041599 7 C -0.095695 8 C -0.505303 15 O -0.317994 16 C 0.249452 17 O -0.317994 18 C 0.115586 22 C 0.115586 26 C 0.604123 27 C -0.505303 28 C -0.095695 29 C -0.041599 30 C -0.142446 31 C -0.032919 Electronic spatial extent (au): = 5214.4081 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.8189 Tot= 0.8189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6734 YY= -108.5383 ZZ= -103.3812 XY= 7.7077 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1424 YY= -0.0073 ZZ= 5.1497 XY= 7.7077 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 28.7741 XYY= -0.0000 XXY= 0.0000 XXZ= -1.7618 XZZ= -0.0000 YZZ= -0.0000 YYZ= -23.6688 XYZ= 16.1044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.4766 YYYY= -3187.6354 ZZZZ= -2899.3115 XXXY= 353.2693 XXXZ= -0.0000 YYYX= 420.0930 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -748.3308 XXZZ= -613.4734 YYZZ= -993.1189 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 62.1864 N-N= 1.409441237665D+03 E-N=-4.702605193671D+03 KE= 8.058966903321D+02 Symmetry A KE= 4.199194582560D+02 Symmetry B KE= 3.859772320761D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\24-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C17H18O2 S,S-acetal of hydrobenzoin C2 (PCM=chlo roform)\\0,1\C,0.0069000373,-0.0063211327,0.0040830254\C,-0.0055238979 ,0.0075533964,1.5493225507\C,1.3464060626,0.0220601273,2.2119895551\C, 2.1486215704,-1.120964099,2.2439217684\C,3.4107862942,-1.0803426368,2. 8254181136\C,3.890342069,0.1046960987,3.378886616\C,3.0966291132,1.246 5926677,3.3529961003\C,1.830143217,1.2022213043,2.7766609077\H,1.21163 44438,2.0928158763,2.7680089752\H,3.4583865216,2.1709434465,3.78751786 03\H,4.8738810164,0.1348291149,3.8325523866\H,4.0210572387,-1.97559964 02,2.8490672026\H,1.7746073539,-2.0470804462,1.8256299479\H,-0.5875958 272,0.872915165,1.8877396249\O,-0.7073113758,-1.2018181016,1.841971502 7\C,-1.6351929723,-1.46423204,0.7767027871\O,-1.272319583,-0.570840615 7,-0.2885659278\C,-3.056338394,-1.1364530701,1.2089402343\H,-3.3719016 521,-1.810875945,2.0065131246\H,-3.1120092261,-0.1094853978,1.57192658 76\H,-3.7404188408,-1.2476726401,0.3658430098\C,-1.4657046302,-2.91280 61886,0.3444653393\H,-1.6514868462,-3.5805043386,1.1875625632\H,-2.170 742742,-3.15227987,-0.4531075516\H,-0.4510899706,-3.0810884941,-0.0185 210135\C,0.1700083628,1.3358117737,-0.6585839782\C,1.3962129936,1.6868 163928,-1.2232553298\C,1.5796073636,2.9407389778,-1.7995905217\C,0.531 9332737,3.8552262833,-1.8254810375\C,-0.6986594441,3.5089141267,-1.272 012536\C,-0.8778514054,2.2588740734,-0.6905161917\H,-1.8394847021,1.98 89860855,-0.2722243719\H,-1.5213657626,4.2139460703,-1.2956616252\H,0. 6700562596,4.8294844119,-2.2791468075\H,2.5381377597,3.1986386971,-2.2 341122808\H,2.2133791429,0.9741093851,-1.2146033973\H,0.8029939006,-0. 6800371577,-0.3343340487\\Version=ES64L-G16RevC.01\State=1-A\HF=-809.3 384907\RMSD=5.287e-09\RMSF=6.519e-06\Dipole=0.2400226,0.214928,0.\Quad rupole=3.9471649,3.9764433,-7.9236081,-0.1322964,-0.4062305,0.4536612\ PG=C02 [C2(C1),X(C16H18O2)]\\@ The archive entry for this job was punched. THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 7 hours 17 minutes 14.5 seconds. Elapsed time: 0 days 0 hours 36 minutes 41.4 seconds. File lengths (MBytes): RWF= 381 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 08:38:24 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" ------------------------------------------------------- C17H18O2 S,S-acetal of hydrobenzoin C2 (PCM=chloroform) ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0069000373,-0.0063211327,0.0040830254 C,0,-0.0055238979,0.0075533964,1.5493225507 C,0,1.3464060626,0.0220601273,2.2119895551 C,0,2.1486215704,-1.120964099,2.2439217684 C,0,3.4107862942,-1.0803426368,2.8254181136 C,0,3.890342069,0.1046960987,3.378886616 C,0,3.0966291132,1.2465926677,3.3529961003 C,0,1.830143217,1.2022213043,2.7766609077 H,0,1.2116344438,2.0928158763,2.7680089752 H,0,3.4583865216,2.1709434465,3.7875178603 H,0,4.8738810164,0.1348291149,3.8325523866 H,0,4.0210572387,-1.9755996402,2.8490672026 H,0,1.7746073539,-2.0470804462,1.8256299479 H,0,-0.5875958272,0.872915165,1.8877396249 O,0,-0.7073113758,-1.2018181016,1.8419715027 C,0,-1.6351929723,-1.46423204,0.7767027871 O,0,-1.272319583,-0.5708406157,-0.2885659278 C,0,-3.056338394,-1.1364530701,1.2089402343 H,0,-3.3719016521,-1.810875945,2.0065131246 H,0,-3.1120092261,-0.1094853978,1.5719265876 H,0,-3.7404188408,-1.2476726401,0.3658430098 C,0,-1.4657046302,-2.9128061886,0.3444653393 H,0,-1.6514868462,-3.5805043386,1.1875625632 H,0,-2.170742742,-3.15227987,-0.4531075516 H,0,-0.4510899706,-3.0810884941,-0.0185210135 C,0,0.1700083628,1.3358117737,-0.6585839782 C,0,1.3962129936,1.6868163928,-1.2232553298 C,0,1.5796073636,2.9407389778,-1.7995905217 C,0,0.5319332737,3.8552262833,-1.8254810375 C,0,-0.6986594441,3.5089141267,-1.272012536 C,0,-0.8778514054,2.2588740734,-0.6905161917 H,0,-1.8394847021,1.9889860855,-0.2722243719 H,0,-1.5213657626,4.2139460703,-1.2956616252 H,0,0.6700562596,4.8294844119,-2.2791468075 H,0,2.5381377597,3.1986386971,-2.2341122808 H,0,2.2133791429,0.9741093851,-1.2146033973 H,0,0.8029939006,-0.6800371577,-0.3343340487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5454 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4285 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.5057 calculate D2E/DX2 analytically ! ! R4 R(1,37) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5057 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.4285 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3949 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3903 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3909 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3922 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0843 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4369 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4369 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.5212 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.5212 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0911 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0907 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0914 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0914 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.0911 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.0907 calculate D2E/DX2 analytically ! ! R29 R(26,27) 1.3949 calculate D2E/DX2 analytically ! ! R30 R(26,31) 1.3968 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.3922 calculate D2E/DX2 analytically ! ! R32 R(27,36) 1.0843 calculate D2E/DX2 analytically ! ! R33 R(28,29) 1.3909 calculate D2E/DX2 analytically ! ! R34 R(28,35) 1.0836 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.3931 calculate D2E/DX2 analytically ! ! R36 R(29,34) 1.0835 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3903 calculate D2E/DX2 analytically ! ! R38 R(30,33) 1.0837 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 101.6067 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 115.6549 calculate D2E/DX2 analytically ! ! A3 A(2,1,37) 108.6618 calculate D2E/DX2 analytically ! ! A4 A(17,1,26) 111.0446 calculate D2E/DX2 analytically ! ! A5 A(17,1,37) 110.1287 calculate D2E/DX2 analytically ! ! A6 A(26,1,37) 109.4644 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.6549 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 108.6618 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 101.6067 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 109.4644 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 111.0446 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 110.1287 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.1884 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 119.8485 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.9422 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4677 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 119.5163 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 120.0089 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.2357 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.7504 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.0138 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.6399 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 120.164 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 120.195 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.0447 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 120.157 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 119.7967 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 120.6671 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.5947 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.7381 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 108.6611 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 105.8433 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 110.6886 calculate D2E/DX2 analytically ! ! A34 A(15,16,22) 108.2175 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 108.2175 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 110.6886 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 112.9566 calculate D2E/DX2 analytically ! ! A38 A(1,17,16) 108.6611 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 110.1641 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 110.1913 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 110.1281 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 108.9031 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 108.6873 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 108.727 calculate D2E/DX2 analytically ! ! A45 A(16,22,23) 110.1281 calculate D2E/DX2 analytically ! ! A46 A(16,22,24) 110.1641 calculate D2E/DX2 analytically ! ! A47 A(16,22,25) 110.1913 calculate D2E/DX2 analytically ! ! A48 A(23,22,24) 108.6873 calculate D2E/DX2 analytically ! ! A49 A(23,22,25) 108.727 calculate D2E/DX2 analytically ! ! A50 A(24,22,25) 108.9031 calculate D2E/DX2 analytically ! ! A51 A(1,26,27) 119.8485 calculate D2E/DX2 analytically ! ! A52 A(1,26,31) 121.1884 calculate D2E/DX2 analytically ! ! A53 A(27,26,31) 118.9422 calculate D2E/DX2 analytically ! ! A54 A(26,27,28) 120.6671 calculate D2E/DX2 analytically ! ! A55 A(26,27,36) 119.5947 calculate D2E/DX2 analytically ! ! A56 A(28,27,36) 119.7381 calculate D2E/DX2 analytically ! ! A57 A(27,28,29) 120.0447 calculate D2E/DX2 analytically ! ! A58 A(27,28,35) 119.7967 calculate D2E/DX2 analytically ! ! A59 A(29,28,35) 120.157 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 119.6399 calculate D2E/DX2 analytically ! ! A61 A(28,29,34) 120.195 calculate D2E/DX2 analytically ! ! A62 A(30,29,34) 120.164 calculate D2E/DX2 analytically ! ! A63 A(29,30,31) 120.2357 calculate D2E/DX2 analytically ! ! A64 A(29,30,33) 120.0138 calculate D2E/DX2 analytically ! ! A65 A(31,30,33) 119.7504 calculate D2E/DX2 analytically ! ! A66 A(26,31,30) 120.4677 calculate D2E/DX2 analytically ! ! A67 A(26,31,32) 119.5163 calculate D2E/DX2 analytically ! ! A68 A(30,31,32) 120.0089 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 156.6875 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,14) -79.7812 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,15) 36.3341 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -82.9591 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,14) 40.5722 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,15) 156.6875 calculate D2E/DX2 analytically ! ! D7 D(37,1,2,3) 40.5722 calculate D2E/DX2 analytically ! ! D8 D(37,1,2,14) 164.1035 calculate D2E/DX2 analytically ! ! D9 D(37,1,2,15) -79.7812 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,16) -30.1936 calculate D2E/DX2 analytically ! ! D11 D(26,1,17,16) -153.7392 calculate D2E/DX2 analytically ! ! D12 D(37,1,17,16) 84.8426 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 104.3761 calculate D2E/DX2 analytically ! ! D14 D(2,1,26,31) -73.9416 calculate D2E/DX2 analytically ! ! D15 D(17,1,26,27) -140.5401 calculate D2E/DX2 analytically ! ! D16 D(17,1,26,31) 41.1423 calculate D2E/DX2 analytically ! ! D17 D(37,1,26,27) -18.7334 calculate D2E/DX2 analytically ! ! D18 D(37,1,26,31) 162.949 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -73.9416 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) 104.3761 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) 162.949 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,8) -18.7334 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,4) 41.1423 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,8) -140.5401 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) -30.1936 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,16) -153.7392 calculate D2E/DX2 analytically ! ! D27 D(14,2,15,16) 84.8426 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 178.1102 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) -2.859 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) -0.2224 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,13) 178.8084 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,7) -177.7867 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,9) 2.3527 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,7) 0.5686 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) -179.2919 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -0.2244 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 179.6357 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -179.2505 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,12) 0.6097 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) 0.329 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) 179.9477 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,7) -179.5307 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,11) 0.088 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) 0.015 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,10) 179.5522 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,8) -179.6037 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) -0.0664 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,3) -0.4684 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,9) 179.3919 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,3) 179.9927 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,9) -0.147 calculate D2E/DX2 analytically ! ! D52 D(2,15,16,17) 12.5493 calculate D2E/DX2 analytically ! ! D53 D(2,15,16,18) -104.486 calculate D2E/DX2 analytically ! ! D54 D(2,15,16,22) 131.2359 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,1) 12.5493 calculate D2E/DX2 analytically ! ! D56 D(18,16,17,1) 131.2359 calculate D2E/DX2 analytically ! ! D57 D(22,16,17,1) -104.486 calculate D2E/DX2 analytically ! ! D58 D(15,16,18,19) -65.5081 calculate D2E/DX2 analytically ! ! D59 D(15,16,18,20) 54.6751 calculate D2E/DX2 analytically ! ! D60 D(15,16,18,21) 174.6167 calculate D2E/DX2 analytically ! ! D61 D(17,16,18,19) 178.9282 calculate D2E/DX2 analytically ! ! D62 D(17,16,18,20) -60.8886 calculate D2E/DX2 analytically ! ! D63 D(17,16,18,21) 59.053 calculate D2E/DX2 analytically ! ! D64 D(22,16,18,19) 56.0175 calculate D2E/DX2 analytically ! ! D65 D(22,16,18,20) 176.2007 calculate D2E/DX2 analytically ! ! D66 D(22,16,18,21) -63.8577 calculate D2E/DX2 analytically ! ! D67 D(15,16,22,23) 59.053 calculate D2E/DX2 analytically ! ! D68 D(15,16,22,24) 178.9282 calculate D2E/DX2 analytically ! ! D69 D(15,16,22,25) -60.8886 calculate D2E/DX2 analytically ! ! D70 D(17,16,22,23) 174.6167 calculate D2E/DX2 analytically ! ! D71 D(17,16,22,24) -65.5081 calculate D2E/DX2 analytically ! ! D72 D(17,16,22,25) 54.6751 calculate D2E/DX2 analytically ! ! D73 D(18,16,22,23) -63.8577 calculate D2E/DX2 analytically ! ! D74 D(18,16,22,24) 56.0175 calculate D2E/DX2 analytically ! ! D75 D(18,16,22,25) 176.2007 calculate D2E/DX2 analytically ! ! D76 D(1,26,27,28) -177.7867 calculate D2E/DX2 analytically ! ! D77 D(1,26,27,36) 2.3527 calculate D2E/DX2 analytically ! ! D78 D(31,26,27,28) 0.5686 calculate D2E/DX2 analytically ! ! D79 D(31,26,27,36) -179.2919 calculate D2E/DX2 analytically ! ! D80 D(1,26,31,30) 178.1102 calculate D2E/DX2 analytically ! ! D81 D(1,26,31,32) -2.859 calculate D2E/DX2 analytically ! ! D82 D(27,26,31,30) -0.2224 calculate D2E/DX2 analytically ! ! D83 D(27,26,31,32) 178.8084 calculate D2E/DX2 analytically ! ! D84 D(26,27,28,29) -0.4684 calculate D2E/DX2 analytically ! ! D85 D(26,27,28,35) 179.9927 calculate D2E/DX2 analytically ! ! D86 D(36,27,28,29) 179.3919 calculate D2E/DX2 analytically ! ! D87 D(36,27,28,35) -0.147 calculate D2E/DX2 analytically ! ! D88 D(27,28,29,30) 0.015 calculate D2E/DX2 analytically ! ! D89 D(27,28,29,34) -179.6037 calculate D2E/DX2 analytically ! ! D90 D(35,28,29,30) 179.5522 calculate D2E/DX2 analytically ! ! D91 D(35,28,29,34) -0.0664 calculate D2E/DX2 analytically ! ! D92 D(28,29,30,31) 0.329 calculate D2E/DX2 analytically ! ! D93 D(28,29,30,33) -179.5307 calculate D2E/DX2 analytically ! ! D94 D(34,29,30,31) 179.9477 calculate D2E/DX2 analytically ! ! D95 D(34,29,30,33) 0.088 calculate D2E/DX2 analytically ! ! D96 D(29,30,31,26) -0.2244 calculate D2E/DX2 analytically ! ! D97 D(29,30,31,32) -179.2505 calculate D2E/DX2 analytically ! ! D98 D(33,30,31,26) 179.6357 calculate D2E/DX2 analytically ! ! D99 D(33,30,31,32) 0.6097 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 0.006900 -0.006321 0.004083 2 6 0 -0.005524 0.007553 1.549323 3 6 0 1.346406 0.022060 2.211990 4 6 0 2.148622 -1.120964 2.243922 5 6 0 3.410786 -1.080343 2.825418 6 6 0 3.890342 0.104696 3.378887 7 6 0 3.096629 1.246593 3.352996 8 6 0 1.830143 1.202221 2.776661 9 1 0 1.211634 2.092816 2.768009 10 1 0 3.458387 2.170943 3.787518 11 1 0 4.873881 0.134829 3.832552 12 1 0 4.021057 -1.975600 2.849067 13 1 0 1.774607 -2.047080 1.825630 14 1 0 -0.587596 0.872915 1.887740 15 8 0 -0.707311 -1.201818 1.841972 16 6 0 -1.635193 -1.464232 0.776703 17 8 0 -1.272320 -0.570841 -0.288566 18 6 0 -3.056338 -1.136453 1.208940 19 1 0 -3.371902 -1.810876 2.006513 20 1 0 -3.112009 -0.109485 1.571927 21 1 0 -3.740419 -1.247673 0.365843 22 6 0 -1.465705 -2.912806 0.344465 23 1 0 -1.651487 -3.580504 1.187563 24 1 0 -2.170743 -3.152280 -0.453108 25 1 0 -0.451090 -3.081088 -0.018521 26 6 0 0.170008 1.335812 -0.658584 27 6 0 1.396213 1.686816 -1.223255 28 6 0 1.579607 2.940739 -1.799591 29 6 0 0.531933 3.855226 -1.825481 30 6 0 -0.698659 3.508914 -1.272013 31 6 0 -0.877851 2.258874 -0.690516 32 1 0 -1.839485 1.988986 -0.272224 33 1 0 -1.521366 4.213946 -1.295662 34 1 0 0.670056 4.829484 -2.279147 35 1 0 2.538138 3.198639 -2.234112 36 1 0 2.213379 0.974109 -1.214603 37 1 0 0.802994 -0.680037 -0.334334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545352 0.000000 3 C 2.582621 1.505673 0.000000 4 C 3.293369 2.529103 1.396808 0.000000 5 C 4.549714 3.805669 2.419350 1.390269 0.000000 6 C 5.146139 4.305173 2.800016 2.413292 1.393061 7 C 4.725615 3.796289 2.421705 2.781023 2.406587 8 C 3.531569 2.510630 1.394860 2.404668 2.776852 9 H 3.673833 2.704624 2.148337 3.388362 3.861153 10 H 5.564856 4.657086 3.400066 3.864561 3.390983 11 H 6.193917 5.388685 3.883558 3.395262 2.152117 12 H 5.299571 4.672856 3.398569 2.145371 1.083732 13 H 3.256919 2.732532 2.148016 1.082842 2.147380 14 H 2.162093 1.096442 2.137629 3.404307 4.547694 15 O 2.305894 1.428541 2.419204 2.885213 4.235641 16 C 2.327856 2.327856 3.627540 4.072814 5.459534 17 O 1.428541 2.305894 3.669064 4.291733 5.646943 18 C 3.480274 3.275985 4.661804 5.306886 6.666322 19 H 4.322319 3.853337 5.065995 5.568529 6.870891 20 H 3.492330 3.108771 4.506046 5.398972 6.712724 21 H 3.964117 4.114080 5.558441 6.182559 7.564208 22 C 3.275985 3.480274 4.473148 4.458922 5.770027 23 H 4.114080 3.964117 4.797425 4.648232 5.878774 24 H 3.853337 4.322319 5.435946 5.482437 6.796699 25 H 3.108771 3.492330 4.223233 3.964749 5.196639 26 C 1.505673 2.582621 3.368983 4.286630 5.336545 27 C 2.510630 3.531569 3.817696 4.524496 5.301644 28 C 3.796289 4.725615 4.966472 5.759444 6.396329 29 C 4.305173 5.146139 5.626517 6.628438 7.367394 30 C 3.805669 4.549714 5.336545 6.473374 7.398497 31 C 2.529103 3.293369 4.286630 5.403126 6.473374 32 H 2.732532 3.256919 4.493330 5.648697 6.825065 33 H 4.672856 5.299571 6.172491 7.379615 8.326999 34 H 5.388685 6.193917 6.613553 7.619196 8.276125 35 H 4.657086 5.564856 5.592736 6.234058 6.683565 36 H 2.704624 3.673833 3.660544 4.044122 4.687892 37 H 1.096442 2.162093 2.696665 2.941519 4.116413 6 7 8 9 10 6 C 0.000000 7 C 1.390891 0.000000 8 C 2.410738 1.392163 0.000000 9 H 3.391352 2.147442 1.084337 0.000000 10 H 2.150103 1.083560 2.147424 2.468481 0.000000 11 H 1.083545 2.150492 3.393902 4.287075 2.480204 12 H 2.150680 3.389843 3.860556 4.944839 4.288485 13 H 3.393977 3.863790 3.386075 4.282961 4.947307 14 H 4.781800 3.982477 2.596938 2.345264 4.654461 15 O 5.020708 4.769473 3.618249 3.923584 5.702079 16 C 6.305905 6.031252 4.808156 4.972154 6.944355 17 O 6.368645 5.970909 4.707934 4.754760 6.819928 18 C 7.382783 6.937931 5.639579 5.574448 7.747876 19 H 7.634986 7.280317 6.060788 6.068566 8.104301 20 H 7.234909 6.599875 5.253269 4.997463 7.299267 21 H 8.314797 7.866999 6.545623 6.438330 8.672808 22 C 6.855674 6.867805 5.806173 6.172355 7.870565 23 H 7.006745 7.108767 6.125475 6.548422 8.120944 24 H 7.875838 7.847402 6.737965 7.023325 8.832141 25 H 6.367074 6.533166 5.600340 6.107265 7.573228 26 C 5.626517 4.966472 3.817696 3.660544 5.592736 27 C 5.468409 4.901764 4.052463 4.016105 5.440109 28 C 6.340289 5.632108 4.901764 4.660187 5.944592 29 C 7.240914 6.340289 5.468409 4.966713 6.550320 30 C 7.367394 6.396329 5.301644 4.687892 6.683565 31 C 6.628438 5.759444 4.524496 4.044122 6.234058 32 H 7.050679 6.169165 4.835377 4.308495 6.676979 33 H 8.247661 7.193127 6.073459 5.336844 7.403412 34 H 8.044079 7.102563 6.329615 5.766840 7.186588 35 H 6.550320 5.944592 5.440109 5.291850 6.177625 36 H 4.966713 4.660187 4.016105 4.256313 5.291850 37 H 4.892395 4.750691 3.778389 4.180937 5.671760 11 12 13 14 15 11 H 0.000000 12 H 2.479609 0.000000 13 H 4.288819 2.469630 0.000000 14 H 5.844211 5.502533 3.756359 0.000000 15 O 6.074434 4.895963 2.621957 2.078688 0.000000 16 C 7.366360 6.045606 3.614789 2.791795 1.436880 17 O 7.433530 6.311729 3.991600 2.699923 2.292718 18 C 8.449135 7.313256 4.954552 3.254692 2.433707 19 H 8.666783 7.442639 5.155101 3.869005 2.738260 20 H 8.303286 7.482921 5.262857 2.727180 2.654936 21 H 9.388053 8.181491 5.760690 4.093086 3.373544 22 C 7.851444 6.103765 3.666463 4.181442 2.396907 23 H 7.961162 6.124873 3.807445 4.631960 2.641565 24 H 8.876863 7.115288 4.688272 4.918141 3.348630 25 H 7.316297 5.426349 3.069820 4.391652 2.656829 26 C 6.613553 6.172491 4.493330 2.696665 3.669064 27 C 6.329615 6.073459 4.835377 3.778389 4.707934 28 C 7.102563 7.193127 6.169165 4.750691 5.970909 29 C 8.044079 8.247661 7.050679 4.892395 6.368645 30 C 8.276125 8.326999 6.825065 4.116413 5.646943 31 C 7.619196 7.379615 5.648697 2.941519 4.291733 32 H 8.084329 7.733457 5.809689 2.734645 3.991600 33 H 9.156252 9.284810 7.733457 4.708339 6.311729 34 H 8.778656 9.156252 8.084329 5.882098 7.433530 35 H 7.186588 7.403412 6.676979 5.671760 6.819928 36 H 5.766840 5.336844 4.308495 4.180937 4.754760 37 H 5.882098 4.708339 2.734645 3.046804 2.699923 16 17 18 19 20 16 C 0.000000 17 O 1.436880 0.000000 18 C 1.521158 2.396907 0.000000 19 H 2.156097 3.348630 1.091123 0.000000 20 H 2.156086 2.656829 1.090652 1.775145 0.000000 21 H 2.155848 2.641565 1.091398 1.773359 1.773417 22 C 1.521158 2.433707 2.536309 2.758666 3.474995 23 H 2.155848 3.373544 2.819122 2.600402 3.785345 24 H 2.156097 2.738260 2.758666 3.048259 3.774300 25 H 2.156086 2.654936 3.474995 3.774300 4.294233 26 C 3.627540 2.419204 4.473148 5.435946 4.223233 27 C 4.808156 3.618249 5.806173 6.737965 5.600340 28 C 6.031252 4.769473 6.867805 7.847402 6.533166 29 C 6.305905 5.020708 6.855674 7.875838 6.367074 30 C 5.459534 4.235641 5.770027 6.796699 5.196639 31 C 4.072814 2.885213 4.458922 5.482437 3.964749 32 H 3.614789 2.621957 3.666463 4.688272 3.069820 33 H 6.045606 4.895963 6.103765 7.115288 5.426349 34 H 7.366360 6.074434 7.851444 8.876863 7.316297 35 H 6.944355 5.702079 7.870565 8.832141 7.573228 36 H 4.972154 3.923584 6.172355 7.023325 6.107265 37 H 2.791795 2.078688 4.181442 4.918141 4.391652 21 22 23 24 25 21 H 0.000000 22 C 2.819122 0.000000 23 H 3.237432 1.091398 0.000000 24 H 2.600402 1.091123 1.773359 0.000000 25 H 3.785345 1.090652 1.773417 1.775145 0.000000 26 C 4.797425 4.661804 5.558441 5.065995 4.506046 27 C 6.125475 5.639579 6.545623 6.060788 5.253269 28 C 7.108767 6.937931 7.866999 7.280317 6.599875 29 C 7.006745 7.382783 8.314797 7.634986 7.234909 30 C 5.878774 6.666322 7.564208 6.870891 6.712724 31 C 4.648232 5.306886 6.182559 5.568529 5.398972 32 H 3.807445 4.954552 5.760690 5.155101 5.262857 33 H 6.124873 7.313256 8.181491 7.442639 7.482921 34 H 7.961162 8.449135 9.388053 8.666783 8.303286 35 H 8.120944 7.747876 8.672808 8.104301 7.299267 36 H 6.548422 5.574448 6.438330 6.068566 4.997463 37 H 4.631960 3.254692 4.093086 3.869005 2.727180 26 27 28 29 30 26 C 0.000000 27 C 1.394860 0.000000 28 C 2.421705 1.392163 0.000000 29 C 2.800016 2.410738 1.390891 0.000000 30 C 2.419350 2.776852 2.406587 1.393061 0.000000 31 C 1.396808 2.404668 2.781023 2.413292 1.390269 32 H 2.148016 3.386075 3.863790 3.393977 2.147380 33 H 3.398569 3.860556 3.389843 2.150680 1.083732 34 H 3.883558 3.393902 2.150492 1.083545 2.152117 35 H 3.400066 2.147424 1.083560 2.150103 3.390983 36 H 2.148337 1.084337 2.147442 3.391352 3.861153 37 H 2.137629 2.596938 3.982477 4.781800 4.547694 31 32 33 34 35 31 C 0.000000 32 H 1.082842 0.000000 33 H 2.145371 2.469630 0.000000 34 H 3.395262 4.288819 2.479609 0.000000 35 H 3.864561 4.947307 4.288485 2.480204 0.000000 36 H 3.388362 4.282961 4.944839 4.287075 2.468481 37 H 3.404307 3.756359 5.502533 5.844211 4.654461 36 37 36 H 0.000000 37 H 2.345264 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653801 -0.411791 0.564539 2 6 0 -0.653801 0.411791 0.564539 3 6 0 -0.726292 1.519872 -0.452296 4 6 0 -0.000000 2.701563 -0.287429 5 6 0 -0.047422 3.698945 -1.254812 6 6 0 -0.817874 3.526867 -2.402597 7 6 0 -1.545702 2.353925 -2.573046 8 6 0 -1.502662 1.359272 -1.599943 9 1 0 -2.079813 0.451029 -1.733274 10 1 0 -2.153482 2.214334 -3.459172 11 1 0 -0.854661 4.305317 -3.155413 12 1 0 0.516039 4.613635 -1.112234 13 1 0 0.590427 2.844208 0.609005 14 1 0 -1.498965 -0.271766 0.420895 15 8 0 -0.664476 0.934136 1.894114 16 6 0 0.000000 0.000000 2.760418 17 8 0 0.664476 -0.934136 1.894114 18 6 0 -1.010430 -0.766320 3.600482 19 1 0 -1.521584 -0.088042 4.285470 20 1 0 -1.750896 -1.242768 2.956876 21 1 0 -0.505349 -1.537811 4.184300 22 6 0 1.010430 0.766320 3.600482 23 1 0 0.505349 1.537811 4.184300 24 1 0 1.521584 0.088042 4.285470 25 1 0 1.750896 1.242768 2.956876 26 6 0 0.726292 -1.519872 -0.452296 27 6 0 1.502662 -1.359272 -1.599943 28 6 0 1.545702 -2.353925 -2.573046 29 6 0 0.817874 -3.526867 -2.402597 30 6 0 0.047422 -3.698945 -1.254812 31 6 0 -0.000000 -2.701563 -0.287429 32 1 0 -0.590427 -2.844208 0.609005 33 1 0 -0.516039 -4.613635 -1.112234 34 1 0 0.854661 -4.305317 -3.155413 35 1 0 2.153482 -2.214334 -3.459172 36 1 0 2.079813 -0.451029 -1.733274 37 1 0 1.498965 0.271766 0.420895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080824 0.3554814 0.2171265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.4412376653 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.47D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.15D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632540/Gau-22539.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21902412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2701. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 2701 1024. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2701. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1722 611. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490737 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 619 NBasis= 621 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 619 NOA= 68 NOB= 68 NVA= 551 NVB= 551 **** Warning!!: The largest alpha MO coefficient is 0.14398786D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 6.24D-14 1.67D-09 XBig12= 2.21D+02 6.16D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.24D-14 1.67D-09 XBig12= 6.01D+01 1.48D+00. 60 vectors produced by pass 2 Test12= 6.24D-14 1.67D-09 XBig12= 2.63D+00 1.42D-01. 60 vectors produced by pass 3 Test12= 6.24D-14 1.67D-09 XBig12= 4.70D-02 1.89D-02. 60 vectors produced by pass 4 Test12= 6.24D-14 1.67D-09 XBig12= 6.65D-04 2.75D-03. 60 vectors produced by pass 5 Test12= 6.24D-14 1.67D-09 XBig12= 5.23D-06 2.03D-04. 37 vectors produced by pass 6 Test12= 6.24D-14 1.67D-09 XBig12= 1.92D-08 8.21D-06. 6 vectors produced by pass 7 Test12= 6.24D-14 1.67D-09 XBig12= 5.82D-11 6.15D-07. 3 vectors produced by pass 8 Test12= 6.24D-14 1.67D-09 XBig12= 1.51D-13 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 406 with 60 vectors. Isotropic polarizability for W= 0.000000 250.02 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) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13739 -19.13739 -10.28172 -10.23647 -10.23626 Alpha occ. eigenvalues -- -10.18857 -10.18856 -10.17968 -10.17968 -10.17911 Alpha occ. eigenvalues -- -10.17911 -10.17884 -10.17884 -10.17817 -10.17817 Alpha occ. eigenvalues -- -10.17795 -10.17795 -10.16214 -10.16214 -1.09633 Alpha occ. eigenvalues -- -1.00398 -0.87296 -0.86578 -0.81989 -0.76698 Alpha occ. eigenvalues -- -0.76436 -0.75498 -0.75440 -0.70390 -0.70256 Alpha occ. eigenvalues -- -0.65581 -0.61854 -0.61615 -0.59936 -0.58715 Alpha occ. eigenvalues -- -0.58331 -0.53128 -0.53106 -0.52074 -0.48917 Alpha occ. eigenvalues -- -0.47239 -0.46899 -0.45759 -0.45697 -0.44526 Alpha occ. eigenvalues -- -0.44110 -0.43017 -0.42872 -0.42375 -0.42361 Alpha occ. eigenvalues -- -0.39868 -0.39812 -0.39429 -0.37892 -0.37881 Alpha occ. eigenvalues -- -0.37137 -0.36959 -0.35561 -0.35348 -0.35065 Alpha occ. eigenvalues -- -0.34618 -0.34027 -0.29032 -0.27198 -0.26440 Alpha occ. eigenvalues -- -0.26217 -0.25931 -0.25163 Alpha virt. eigenvalues -- -0.02700 -0.02385 -0.02028 -0.01941 -0.00008 Alpha virt. eigenvalues -- 0.01052 0.01170 0.01468 0.02938 0.03287 Alpha virt. eigenvalues -- 0.03362 0.03420 0.04740 0.04769 0.05150 Alpha virt. eigenvalues -- 0.05229 0.05519 0.05591 0.06623 0.07070 Alpha virt. eigenvalues -- 0.07267 0.07680 0.07852 0.08626 0.08912 Alpha virt. eigenvalues -- 0.09857 0.09900 0.10442 0.10483 0.10957 Alpha virt. eigenvalues -- 0.11454 0.11747 0.11759 0.12183 0.12283 Alpha virt. eigenvalues -- 0.12654 0.13451 0.13453 0.13869 0.13927 Alpha virt. eigenvalues -- 0.14602 0.14844 0.15640 0.15703 0.16346 Alpha virt. eigenvalues -- 0.16559 0.16999 0.17278 0.17420 0.17533 Alpha virt. eigenvalues -- 0.17831 0.18047 0.18334 0.19220 0.19377 Alpha virt. eigenvalues -- 0.19811 0.19940 0.20146 0.20397 0.20484 Alpha virt. eigenvalues -- 0.20756 0.20837 0.20993 0.21230 0.22066 Alpha virt. eigenvalues -- 0.22161 0.22593 0.22901 0.23026 0.23152 Alpha virt. eigenvalues -- 0.23601 0.23754 0.24086 0.24492 0.24540 Alpha virt. eigenvalues -- 0.24932 0.25017 0.25083 0.25928 0.26224 Alpha virt. eigenvalues -- 0.26453 0.26550 0.27138 0.27157 0.27786 Alpha virt. eigenvalues -- 0.27959 0.28010 0.28967 0.29458 0.29799 Alpha virt. eigenvalues -- 0.30469 0.30567 0.30932 0.32115 0.32199 Alpha virt. eigenvalues -- 0.32845 0.32948 0.33063 0.33820 0.34345 Alpha virt. eigenvalues -- 0.34479 0.35037 0.35435 0.37285 0.37645 Alpha virt. eigenvalues -- 0.37739 0.37798 0.38295 0.38388 0.40080 Alpha virt. eigenvalues -- 0.41638 0.42054 0.44140 0.44281 0.44476 Alpha virt. eigenvalues -- 0.45969 0.45971 0.47778 0.49152 0.49630 Alpha virt. eigenvalues -- 0.49858 0.50591 0.51129 0.51350 0.51586 Alpha virt. eigenvalues -- 0.51764 0.52264 0.52362 0.52897 0.52922 Alpha virt. eigenvalues -- 0.53929 0.54406 0.54949 0.55212 0.55429 Alpha virt. eigenvalues -- 0.55815 0.56264 0.56731 0.57974 0.58491 Alpha virt. eigenvalues -- 0.58603 0.59453 0.59899 0.60492 0.61314 Alpha virt. eigenvalues -- 0.61488 0.62859 0.62870 0.63544 0.63772 Alpha virt. eigenvalues -- 0.64010 0.64613 0.65006 0.65101 0.65183 Alpha virt. eigenvalues -- 0.65456 0.66027 0.66344 0.66661 0.67548 Alpha virt. eigenvalues -- 0.68360 0.68972 0.69181 0.69412 0.69859 Alpha virt. eigenvalues -- 0.70571 0.70793 0.71197 0.72521 0.72663 Alpha virt. eigenvalues -- 0.73047 0.73246 0.73783 0.74333 0.75181 Alpha virt. eigenvalues -- 0.75194 0.75472 0.76819 0.77524 0.77615 Alpha virt. eigenvalues -- 0.77780 0.78895 0.79013 0.79841 0.80719 Alpha virt. eigenvalues -- 0.80826 0.80903 0.81308 0.81393 0.82020 Alpha virt. eigenvalues -- 0.82264 0.82656 0.82914 0.83796 0.84310 Alpha virt. eigenvalues -- 0.84585 0.84959 0.86064 0.86656 0.86939 Alpha virt. eigenvalues -- 0.88755 0.89397 0.89792 0.91955 0.93583 Alpha virt. eigenvalues -- 0.94142 0.95110 0.95764 0.97456 0.99360 Alpha virt. eigenvalues -- 0.99641 1.00787 1.01944 1.02480 1.04165 Alpha virt. eigenvalues -- 1.04302 1.04541 1.05607 1.06151 1.06784 Alpha virt. eigenvalues -- 1.07058 1.09246 1.11194 1.11344 1.12327 Alpha virt. eigenvalues -- 1.12670 1.13066 1.13620 1.17577 1.18928 Alpha virt. eigenvalues -- 1.19125 1.19893 1.20735 1.21323 1.21796 Alpha virt. eigenvalues -- 1.22412 1.22767 1.23949 1.24811 1.25074 Alpha virt. eigenvalues -- 1.25649 1.26226 1.26571 1.28114 1.29365 Alpha virt. eigenvalues -- 1.30311 1.31015 1.31167 1.31496 1.32283 Alpha virt. eigenvalues -- 1.32990 1.33610 1.33885 1.34346 1.35107 Alpha virt. eigenvalues -- 1.35262 1.35609 1.36006 1.37547 1.38111 Alpha virt. eigenvalues -- 1.38859 1.39203 1.40833 1.41584 1.45208 Alpha virt. eigenvalues -- 1.45778 1.45947 1.47696 1.47865 1.48279 Alpha virt. eigenvalues -- 1.49311 1.49878 1.50357 1.51742 1.52000 Alpha virt. eigenvalues -- 1.54396 1.54610 1.54679 1.55661 1.55754 Alpha virt. eigenvalues -- 1.56136 1.57489 1.58033 1.60108 1.61054 Alpha virt. eigenvalues -- 1.62158 1.63681 1.63842 1.66617 1.67822 Alpha virt. eigenvalues -- 1.68036 1.68759 1.69642 1.70354 1.73802 Alpha virt. eigenvalues -- 1.75186 1.77507 1.78811 1.79170 1.80720 Alpha virt. eigenvalues -- 1.83400 1.83641 1.86092 1.87954 1.88416 Alpha virt. eigenvalues -- 1.88437 1.89099 1.91537 1.93505 1.93506 Alpha virt. eigenvalues -- 1.95895 1.96203 1.98618 2.00622 2.02120 Alpha virt. eigenvalues -- 2.02578 2.05050 2.05902 2.10692 2.11790 Alpha virt. eigenvalues -- 2.15567 2.19407 2.19623 2.20617 2.21495 Alpha virt. eigenvalues -- 2.23126 2.24467 2.25638 2.26844 2.29067 Alpha virt. eigenvalues -- 2.31592 2.31672 2.32597 2.34453 2.34861 Alpha virt. eigenvalues -- 2.35413 2.35804 2.36567 2.39832 2.40644 Alpha virt. eigenvalues -- 2.41146 2.41998 2.44731 2.45466 2.45683 Alpha virt. eigenvalues -- 2.47213 2.49848 2.52073 2.54084 2.55860 Alpha virt. eigenvalues -- 2.61239 2.62365 2.63116 2.64080 2.66821 Alpha virt. eigenvalues -- 2.66899 2.67351 2.68395 2.69002 2.69745 Alpha virt. eigenvalues -- 2.70854 2.73565 2.75329 2.75570 2.75784 Alpha virt. eigenvalues -- 2.76769 2.77014 2.77679 2.78545 2.79320 Alpha virt. eigenvalues -- 2.80412 2.80900 2.84276 2.84404 2.84902 Alpha virt. eigenvalues -- 2.84985 2.86904 2.89127 2.89817 2.90883 Alpha virt. eigenvalues -- 2.92010 2.92611 2.94655 2.95494 2.98698 Alpha virt. eigenvalues -- 2.98812 3.01058 3.01792 3.03942 3.07459 Alpha virt. eigenvalues -- 3.07548 3.11612 3.11982 3.12228 3.12933 Alpha virt. eigenvalues -- 3.14902 3.16409 3.17313 3.17789 3.18730 Alpha virt. eigenvalues -- 3.19364 3.22203 3.22273 3.23730 3.24404 Alpha virt. eigenvalues -- 3.26715 3.27862 3.28342 3.28712 3.29408 Alpha virt. eigenvalues -- 3.30574 3.31033 3.31516 3.31799 3.32536 Alpha virt. eigenvalues -- 3.32575 3.33227 3.33529 3.35459 3.36505 Alpha virt. eigenvalues -- 3.38147 3.39483 3.41998 3.43192 3.43669 Alpha virt. eigenvalues -- 3.45707 3.46216 3.47319 3.47876 3.49117 Alpha virt. eigenvalues -- 3.49714 3.50188 3.50697 3.52073 3.52977 Alpha virt. eigenvalues -- 3.53587 3.55278 3.56840 3.57309 3.57318 Alpha virt. eigenvalues -- 3.58193 3.58356 3.58878 3.59577 3.60470 Alpha virt. eigenvalues -- 3.60536 3.61455 3.62586 3.62951 3.63176 Alpha virt. eigenvalues -- 3.64756 3.64980 3.65249 3.67128 3.68955 Alpha virt. eigenvalues -- 3.69464 3.70365 3.71319 3.73253 3.74185 Alpha virt. eigenvalues -- 3.75020 3.75957 3.76640 3.77268 3.77595 Alpha virt. eigenvalues -- 3.77823 3.78386 3.79323 3.80052 3.83333 Alpha virt. eigenvalues -- 3.83968 3.86340 3.87144 3.88440 3.89537 Alpha virt. eigenvalues -- 3.90596 3.90893 3.93070 3.93701 3.94559 Alpha virt. eigenvalues -- 3.95032 3.95561 3.97084 3.97412 3.97843 Alpha virt. eigenvalues -- 3.99723 4.02234 4.07633 4.09186 4.10187 Alpha virt. eigenvalues -- 4.11229 4.15954 4.19580 4.20846 4.20988 Alpha virt. eigenvalues -- 4.24153 4.24451 4.28136 4.30560 4.34263 Alpha virt. eigenvalues -- 4.34304 4.43164 4.43311 4.53546 4.53968 Alpha virt. eigenvalues -- 4.54632 4.58765 4.59627 4.66580 4.68758 Alpha virt. eigenvalues -- 4.83462 4.83535 4.89678 4.91138 5.24017 Alpha virt. eigenvalues -- 5.27215 5.30138 5.30953 5.47507 5.61311 Alpha virt. eigenvalues -- 5.65275 5.85509 7.01795 7.12731 7.13735 Alpha virt. eigenvalues -- 7.14506 7.17065 7.22569 7.24191 7.41347 Alpha virt. eigenvalues -- 7.56886 7.58330 23.68311 23.69784 23.85242 Alpha virt. eigenvalues -- 23.90654 24.00509 24.00757 24.01118 24.03880 Alpha virt. eigenvalues -- 24.05221 24.06511 24.08184 24.11391 24.11430 Alpha virt. eigenvalues -- 24.13426 24.13495 24.19644 24.20671 50.08976 Alpha virt. eigenvalues -- 50.14783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.172142 -2.491222 -0.800058 0.615676 0.127524 0.067473 2 C -2.491222 9.172142 0.728414 -0.855059 0.277060 -0.317891 3 C -0.800058 0.728414 8.193417 -0.919844 -0.937539 -0.712038 4 C 0.615676 -0.855059 -0.919844 10.538286 -1.218297 0.396968 5 C 0.127524 0.277060 -0.937539 -1.218297 7.920974 0.219945 6 C 0.067473 -0.317891 -0.712038 0.396968 0.219945 5.589453 7 C -0.301731 0.082736 0.191183 -1.046704 0.447128 0.148573 8 C 0.139196 -0.773877 0.280111 -1.848687 -0.987274 0.377486 9 H 0.011313 -0.019882 -0.102883 -0.018098 0.000569 0.023144 10 H -0.000003 0.005476 0.008978 -0.013971 0.024069 -0.072845 11 H -0.000206 -0.002345 -0.003657 0.026454 -0.075539 0.450677 12 H 0.000850 0.002699 0.030152 -0.049016 0.414495 -0.075281 13 H 0.005993 -0.022572 -0.038497 0.415652 -0.049861 0.018463 14 H 0.051780 0.430050 -0.153410 -0.044868 0.012703 -0.002967 15 O 0.149940 0.013160 -0.010450 -0.012013 0.080703 0.004199 16 C -0.507825 -0.507825 0.041036 -0.196932 -0.084592 0.013220 17 O 0.013160 0.149940 -0.006330 -0.010377 -0.000342 -0.002515 18 C 0.372630 -0.374082 0.056123 0.009044 -0.004954 0.008349 19 H 0.022868 -0.009271 -0.003075 0.003783 0.000892 -0.000046 20 H -0.007839 0.010534 0.014572 -0.001104 -0.000189 0.000111 21 H -0.021085 0.007265 0.001499 -0.000130 -0.000032 0.000003 22 C -0.374082 0.372630 -0.023015 -0.025141 -0.012623 -0.008956 23 H 0.007265 -0.021085 -0.000452 0.002497 -0.000336 0.000165 24 H -0.009271 0.022868 -0.005017 0.001152 0.000464 -0.000059 25 H 0.010534 -0.007839 -0.028134 0.015440 0.006623 0.000263 26 C 0.728414 -0.800058 -0.333440 0.441387 0.059768 -0.002850 27 C -0.773877 0.139196 -0.418131 -0.043026 -0.131127 0.047199 28 C 0.082736 -0.301731 -0.180613 0.204954 0.061137 0.003105 29 C -0.317891 0.067473 -0.002850 -0.019018 -0.013671 0.004659 30 C 0.277060 0.127524 0.059768 0.039932 0.047064 -0.013671 31 C -0.855059 0.615676 0.441387 -0.169199 0.039932 -0.019018 32 H -0.022572 0.005993 0.002584 -0.001431 -0.000174 0.000047 33 H 0.002699 0.000850 -0.000619 -0.000156 -0.000001 -0.000006 34 H -0.002345 -0.000206 -0.000042 -0.000019 0.000008 -0.000005 35 H 0.005476 -0.000003 0.000643 0.000109 -0.000025 -0.000001 36 H -0.019882 0.011313 0.000594 -0.003332 -0.003631 -0.000114 37 H 0.430050 0.051780 0.025509 -0.059530 0.020046 -0.004019 7 8 9 10 11 12 1 C -0.301731 0.139196 0.011313 -0.000003 -0.000206 0.000850 2 C 0.082736 -0.773877 -0.019882 0.005476 -0.002345 0.002699 3 C 0.191183 0.280111 -0.102883 0.008978 -0.003657 0.030152 4 C -1.046704 -1.848687 -0.018098 -0.013971 0.026454 -0.049016 5 C 0.447128 -0.987274 0.000569 0.024069 -0.075539 0.414495 6 C 0.148573 0.377486 0.023144 -0.072845 0.450677 -0.075281 7 C 7.063207 -0.544358 -0.061479 0.426937 -0.065820 0.012604 8 C -0.544358 9.527883 0.507115 -0.036605 0.010935 0.005100 9 H -0.061479 0.507115 0.561389 -0.005525 -0.000397 0.000090 10 H 0.426937 -0.036605 -0.005525 0.570184 -0.005283 -0.000383 11 H -0.065820 0.010935 -0.000397 -0.005283 0.571370 -0.005369 12 H 0.012604 0.005100 0.000090 -0.000383 -0.005369 0.571661 13 H -0.001751 0.019329 -0.000380 0.000088 -0.000377 -0.005382 14 H 0.018462 0.059023 0.008531 -0.000066 -0.000002 0.000022 15 O -0.009792 -0.008225 0.000427 0.000015 0.000013 0.000001 16 C -0.110286 0.012960 0.000813 -0.000088 -0.000004 -0.000035 17 O 0.012188 0.000124 -0.000244 -0.000002 0.000001 -0.000005 18 C -0.009639 0.076236 0.000707 -0.000016 -0.000001 -0.000038 19 H 0.000075 -0.001458 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000003 0.004102 0.000012 0.000000 -0.000000 0.000000 21 H -0.000009 0.000050 -0.000001 -0.000000 -0.000000 0.000000 22 C 0.014354 -0.023561 -0.000286 0.000011 -0.000014 0.000133 23 H -0.000357 -0.001283 0.000000 0.000000 0.000000 -0.000000 24 H 0.000112 -0.000278 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000284 -0.004918 -0.000001 0.000000 0.000000 0.000001 26 C -0.180613 -0.418131 0.000594 0.000643 -0.000042 -0.000619 27 C -0.103817 0.437391 0.002823 -0.000751 -0.000082 0.000043 28 C -0.063929 -0.103817 -0.001510 -0.000009 0.000078 -0.000014 29 C 0.003105 0.047199 -0.000114 -0.000001 -0.000005 -0.000006 30 C 0.061137 -0.131127 -0.003631 -0.000025 0.000008 -0.000001 31 C 0.204954 -0.043026 -0.003332 0.000109 -0.000019 -0.000156 32 H 0.000123 0.003385 0.000001 0.000000 -0.000000 -0.000000 33 H -0.000014 0.000043 0.000001 -0.000000 0.000000 0.000000 34 H 0.000078 -0.000082 0.000002 -0.000000 0.000000 0.000000 35 H -0.000009 -0.000751 0.000004 0.000000 -0.000000 -0.000000 36 H -0.001510 0.002823 -0.000041 0.000004 0.000002 0.000001 37 H 0.009904 0.022497 0.000040 -0.000001 0.000002 0.000002 13 14 15 16 17 18 1 C 0.005993 0.051780 0.149940 -0.507825 0.013160 0.372630 2 C -0.022572 0.430050 0.013160 -0.507825 0.149940 -0.374082 3 C -0.038497 -0.153410 -0.010450 0.041036 -0.006330 0.056123 4 C 0.415652 -0.044868 -0.012013 -0.196932 -0.010377 0.009044 5 C -0.049861 0.012703 0.080703 -0.084592 -0.000342 -0.004954 6 C 0.018463 -0.002967 0.004199 0.013220 -0.002515 0.008349 7 C -0.001751 0.018462 -0.009792 -0.110286 0.012188 -0.009639 8 C 0.019329 0.059023 -0.008225 0.012960 0.000124 0.076236 9 H -0.000380 0.008531 0.000427 0.000813 -0.000244 0.000707 10 H 0.000088 -0.000066 0.000015 -0.000088 -0.000002 -0.000016 11 H -0.000377 -0.000002 0.000013 -0.000004 0.000001 -0.000001 12 H -0.005382 0.000022 0.000001 -0.000035 -0.000005 -0.000038 13 H 0.544980 -0.000270 -0.001381 -0.013232 -0.001105 0.000353 14 H -0.000270 0.606630 -0.040014 -0.057504 -0.003884 0.034873 15 O -0.001381 -0.040014 8.242292 0.321654 -0.059938 -0.035993 16 C -0.013232 -0.057504 0.321654 8.021825 0.321654 -0.437611 17 O -0.001105 -0.003884 -0.059938 0.321654 8.242292 -0.310273 18 C 0.000353 0.034873 -0.035993 -0.437611 -0.310273 7.494248 19 H -0.000001 0.000087 -0.001519 -0.000095 0.009954 0.343163 20 H -0.000002 0.001509 -0.003947 -0.107713 -0.004854 0.485100 21 H -0.000001 -0.000274 0.008431 -0.009405 -0.001902 0.389571 22 C 0.001578 -0.023291 -0.310273 -0.437611 -0.035993 -1.686055 23 H 0.000147 0.000021 -0.001902 -0.009405 0.008431 0.000042 24 H -0.000018 0.000104 0.009954 -0.000095 -0.001519 0.011373 25 H 0.000365 -0.000038 -0.004854 -0.107713 -0.003947 -0.014163 26 C 0.002584 0.025509 -0.006330 0.041036 -0.010450 -0.023015 27 C 0.003385 0.022497 0.000124 0.012960 -0.008225 -0.023561 28 C 0.000123 0.009904 0.012188 -0.110286 -0.009792 0.014354 29 C 0.000047 -0.004019 -0.002515 0.013220 0.004199 -0.008956 30 C -0.000174 0.020046 -0.000342 -0.084592 0.080703 -0.012623 31 C -0.001431 -0.059530 -0.010377 -0.196932 -0.012013 -0.025141 32 H 0.000003 0.000885 -0.001105 -0.013232 -0.001381 0.001578 33 H -0.000000 0.000002 -0.000005 -0.000035 0.000001 0.000133 34 H -0.000000 0.000002 0.000001 -0.000004 0.000013 -0.000014 35 H 0.000000 -0.000001 -0.000002 -0.000088 0.000015 0.000011 36 H 0.000001 0.000040 -0.000244 0.000813 0.000427 -0.000286 37 H 0.000885 0.006107 -0.003884 -0.057504 -0.040014 -0.023291 19 20 21 22 23 24 1 C 0.022868 -0.007839 -0.021085 -0.374082 0.007265 -0.009271 2 C -0.009271 0.010534 0.007265 0.372630 -0.021085 0.022868 3 C -0.003075 0.014572 0.001499 -0.023015 -0.000452 -0.005017 4 C 0.003783 -0.001104 -0.000130 -0.025141 0.002497 0.001152 5 C 0.000892 -0.000189 -0.000032 -0.012623 -0.000336 0.000464 6 C -0.000046 0.000111 0.000003 -0.008956 0.000165 -0.000059 7 C 0.000075 -0.000003 -0.000009 0.014354 -0.000357 0.000112 8 C -0.001458 0.004102 0.000050 -0.023561 -0.001283 -0.000278 9 H 0.000000 0.000012 -0.000001 -0.000286 0.000000 0.000000 10 H -0.000000 0.000000 -0.000000 0.000011 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000014 0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000133 -0.000000 -0.000000 13 H -0.000001 -0.000002 -0.000001 0.001578 0.000147 -0.000018 14 H 0.000087 0.001509 -0.000274 -0.023291 0.000021 0.000104 15 O -0.001519 -0.003947 0.008431 -0.310273 -0.001902 0.009954 16 C -0.000095 -0.107713 -0.009405 -0.437611 -0.009405 -0.000095 17 O 0.009954 -0.004854 -0.001902 -0.035993 0.008431 -0.001519 18 C 0.343163 0.485100 0.389571 -1.686055 0.000042 0.011373 19 H 0.539242 -0.025469 -0.027343 0.011373 0.000375 0.000862 20 H -0.025469 0.546110 -0.026675 -0.014163 0.000003 0.000189 21 H -0.027343 -0.026675 0.534795 0.000042 0.000465 0.000375 22 C 0.011373 -0.014163 0.000042 7.494248 0.389571 0.343163 23 H 0.000375 0.000003 0.000465 0.389571 0.534795 -0.027343 24 H 0.000862 0.000189 0.000375 0.343163 -0.027343 0.539242 25 H 0.000189 -0.000453 0.000003 0.485100 -0.026675 -0.025469 26 C -0.005017 -0.028134 -0.000452 0.056123 0.001499 -0.003075 27 C -0.000278 -0.004918 -0.001283 0.076236 0.000050 -0.001458 28 C 0.000112 -0.000284 -0.000357 -0.009639 -0.000009 0.000075 29 C -0.000059 0.000263 0.000165 0.008349 0.000003 -0.000046 30 C 0.000464 0.006623 -0.000336 -0.004954 -0.000032 0.000892 31 C 0.001152 0.015440 0.002497 0.009044 -0.000130 0.003783 32 H -0.000018 0.000365 0.000147 0.000353 -0.000001 -0.000001 33 H -0.000000 0.000001 -0.000000 -0.000038 0.000000 -0.000000 34 H 0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 -0.000016 -0.000000 -0.000000 36 H 0.000000 -0.000001 0.000000 0.000707 -0.000001 0.000000 37 H 0.000104 -0.000038 0.000021 0.034873 -0.000274 0.000087 25 26 27 28 29 30 1 C 0.010534 0.728414 -0.773877 0.082736 -0.317891 0.277060 2 C -0.007839 -0.800058 0.139196 -0.301731 0.067473 0.127524 3 C -0.028134 -0.333440 -0.418131 -0.180613 -0.002850 0.059768 4 C 0.015440 0.441387 -0.043026 0.204954 -0.019018 0.039932 5 C 0.006623 0.059768 -0.131127 0.061137 -0.013671 0.047064 6 C 0.000263 -0.002850 0.047199 0.003105 0.004659 -0.013671 7 C -0.000284 -0.180613 -0.103817 -0.063929 0.003105 0.061137 8 C -0.004918 -0.418131 0.437391 -0.103817 0.047199 -0.131127 9 H -0.000001 0.000594 0.002823 -0.001510 -0.000114 -0.003631 10 H 0.000000 0.000643 -0.000751 -0.000009 -0.000001 -0.000025 11 H 0.000000 -0.000042 -0.000082 0.000078 -0.000005 0.000008 12 H 0.000001 -0.000619 0.000043 -0.000014 -0.000006 -0.000001 13 H 0.000365 0.002584 0.003385 0.000123 0.000047 -0.000174 14 H -0.000038 0.025509 0.022497 0.009904 -0.004019 0.020046 15 O -0.004854 -0.006330 0.000124 0.012188 -0.002515 -0.000342 16 C -0.107713 0.041036 0.012960 -0.110286 0.013220 -0.084592 17 O -0.003947 -0.010450 -0.008225 -0.009792 0.004199 0.080703 18 C -0.014163 -0.023015 -0.023561 0.014354 -0.008956 -0.012623 19 H 0.000189 -0.005017 -0.000278 0.000112 -0.000059 0.000464 20 H -0.000453 -0.028134 -0.004918 -0.000284 0.000263 0.006623 21 H 0.000003 -0.000452 -0.001283 -0.000357 0.000165 -0.000336 22 C 0.485100 0.056123 0.076236 -0.009639 0.008349 -0.004954 23 H -0.026675 0.001499 0.000050 -0.000009 0.000003 -0.000032 24 H -0.025469 -0.003075 -0.001458 0.000075 -0.000046 0.000892 25 H 0.546110 0.014572 0.004102 -0.000003 0.000111 -0.000189 26 C 0.014572 8.193417 0.280111 0.191183 -0.712038 -0.937539 27 C 0.004102 0.280111 9.527883 -0.544358 0.377486 -0.987274 28 C -0.000003 0.191183 -0.544358 7.063207 0.148573 0.447128 29 C 0.000111 -0.712038 0.377486 0.148573 5.589453 0.219945 30 C -0.000189 -0.937539 -0.987274 0.447128 0.219945 7.920974 31 C -0.001104 -0.919844 -1.848687 -1.046704 0.396968 -1.218297 32 H -0.000002 -0.038497 0.019329 -0.001751 0.018463 -0.049861 33 H 0.000000 0.030152 0.005100 0.012604 -0.075281 0.414495 34 H -0.000000 -0.003657 0.010935 -0.065820 0.450677 -0.075539 35 H 0.000000 0.008978 -0.036605 0.426937 -0.072845 0.024069 36 H 0.000012 -0.102883 0.507115 -0.061479 0.023144 0.000569 37 H 0.001509 -0.153410 0.059023 0.018462 -0.002967 0.012703 31 32 33 34 35 36 1 C -0.855059 -0.022572 0.002699 -0.002345 0.005476 -0.019882 2 C 0.615676 0.005993 0.000850 -0.000206 -0.000003 0.011313 3 C 0.441387 0.002584 -0.000619 -0.000042 0.000643 0.000594 4 C -0.169199 -0.001431 -0.000156 -0.000019 0.000109 -0.003332 5 C 0.039932 -0.000174 -0.000001 0.000008 -0.000025 -0.003631 6 C -0.019018 0.000047 -0.000006 -0.000005 -0.000001 -0.000114 7 C 0.204954 0.000123 -0.000014 0.000078 -0.000009 -0.001510 8 C -0.043026 0.003385 0.000043 -0.000082 -0.000751 0.002823 9 H -0.003332 0.000001 0.000001 0.000002 0.000004 -0.000041 10 H 0.000109 0.000000 -0.000000 -0.000000 0.000000 0.000004 11 H -0.000019 -0.000000 0.000000 0.000000 -0.000000 0.000002 12 H -0.000156 -0.000000 0.000000 0.000000 -0.000000 0.000001 13 H -0.001431 0.000003 -0.000000 -0.000000 0.000000 0.000001 14 H -0.059530 0.000885 0.000002 0.000002 -0.000001 0.000040 15 O -0.010377 -0.001105 -0.000005 0.000001 -0.000002 -0.000244 16 C -0.196932 -0.013232 -0.000035 -0.000004 -0.000088 0.000813 17 O -0.012013 -0.001381 0.000001 0.000013 0.000015 0.000427 18 C -0.025141 0.001578 0.000133 -0.000014 0.000011 -0.000286 19 H 0.001152 -0.000018 -0.000000 0.000000 -0.000000 0.000000 20 H 0.015440 0.000365 0.000001 0.000000 0.000000 -0.000001 21 H 0.002497 0.000147 -0.000000 0.000000 0.000000 0.000000 22 C 0.009044 0.000353 -0.000038 -0.000001 -0.000016 0.000707 23 H -0.000130 -0.000001 0.000000 -0.000000 -0.000000 -0.000001 24 H 0.003783 -0.000001 -0.000000 0.000000 -0.000000 0.000000 25 H -0.001104 -0.000002 0.000000 -0.000000 0.000000 0.000012 26 C -0.919844 -0.038497 0.030152 -0.003657 0.008978 -0.102883 27 C -1.848687 0.019329 0.005100 0.010935 -0.036605 0.507115 28 C -1.046704 -0.001751 0.012604 -0.065820 0.426937 -0.061479 29 C 0.396968 0.018463 -0.075281 0.450677 -0.072845 0.023144 30 C -1.218297 -0.049861 0.414495 -0.075539 0.024069 0.000569 31 C 10.538286 0.415652 -0.049016 0.026454 -0.013971 -0.018098 32 H 0.415652 0.544980 -0.005382 -0.000377 0.000088 -0.000380 33 H -0.049016 -0.005382 0.571661 -0.005369 -0.000383 0.000090 34 H 0.026454 -0.000377 -0.005369 0.571370 -0.005283 -0.000397 35 H -0.013971 0.000088 -0.000383 -0.005283 0.570184 -0.005525 36 H -0.018098 -0.000380 0.000090 -0.000397 -0.005525 0.561389 37 H -0.044868 -0.000270 0.000022 -0.000002 -0.000066 0.008531 37 1 C 0.430050 2 C 0.051780 3 C 0.025509 4 C -0.059530 5 C 0.020046 6 C -0.004019 7 C 0.009904 8 C 0.022497 9 H 0.000040 10 H -0.000001 11 H 0.000002 12 H 0.000002 13 H 0.000885 14 H 0.006107 15 O -0.003884 16 C -0.057504 17 O -0.040014 18 C -0.023291 19 H 0.000104 20 H -0.000038 21 H 0.000021 22 C 0.034873 23 H -0.000274 24 H 0.000087 25 H 0.001509 26 C -0.153410 27 C 0.059023 28 C 0.018462 29 C -0.002967 30 C 0.012703 31 C -0.044868 32 H -0.000270 33 H 0.000022 34 H -0.000002 35 H -0.000066 36 H 0.008531 37 H 0.606630 Mulliken charges: 1 1 C 0.210168 2 C 0.210168 3 C 0.604123 4 C -0.155381 5 C -0.240898 6 C -0.141222 7 C -0.194754 8 C -0.605532 9 H 0.100228 10 H 0.099059 11 H 0.099623 12 H 0.098452 13 H 0.122461 14 H 0.081354 15 O -0.317994 16 C 0.249452 17 O -0.317994 18 C -0.308178 19 H 0.138958 20 H 0.140853 21 H 0.143953 22 C -0.308178 23 H 0.143953 24 H 0.138958 25 H 0.140853 26 C 0.604123 27 C -0.605532 28 C -0.194754 29 C -0.141222 30 C -0.240898 31 C -0.155381 32 H 0.122461 33 H 0.098452 34 H 0.099623 35 H 0.099059 36 H 0.100228 37 H 0.081354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291522 2 C 0.291522 3 C 0.604123 4 C -0.032919 5 C -0.142446 6 C -0.041599 7 C -0.095695 8 C -0.505304 15 O -0.317994 16 C 0.249452 17 O -0.317994 18 C 0.115586 22 C 0.115586 26 C 0.604123 27 C -0.505304 28 C -0.095695 29 C -0.041599 30 C -0.142446 31 C -0.032919 APT charges: 1 1 C 0.604137 2 C 0.604137 3 C 0.012097 4 C -0.072988 5 C -0.022578 6 C -0.049657 7 C -0.026117 8 C -0.071675 9 H 0.045999 10 H 0.034920 11 H 0.036834 12 H 0.032195 13 H 0.063479 14 H -0.072826 15 O -1.039234 16 C 1.194786 17 O -1.039234 18 C -0.060843 19 H -0.004322 20 H -0.003007 21 H -0.003806 22 C -0.060843 23 H -0.003806 24 H -0.004322 25 H -0.003007 26 C 0.012097 27 C -0.071675 28 C -0.026117 29 C -0.049657 30 C -0.022578 31 C -0.072988 32 H 0.063479 33 H 0.032195 34 H 0.036834 35 H 0.034920 36 H 0.045999 37 H -0.072826 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.531310 2 C 0.531311 3 C 0.012097 4 C -0.009509 5 C 0.009617 6 C -0.012823 7 C 0.008803 8 C -0.025677 15 O -1.039234 16 C 1.194786 17 O -1.039234 18 C -0.071978 22 C -0.071978 26 C 0.012097 27 C -0.025677 28 C 0.008803 29 C -0.012823 30 C 0.009617 31 C -0.009509 Electronic spatial extent (au): = 5214.4081 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.8189 Tot= 0.8189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6734 YY= -108.5383 ZZ= -103.3812 XY= 7.7077 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1424 YY= -0.0073 ZZ= 5.1497 XY= 7.7077 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 28.7740 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7618 XZZ= -0.0000 YZZ= -0.0000 YYZ= -23.6689 XYZ= 16.1044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.4765 YYYY= -3187.6345 ZZZZ= -2899.3113 XXXY= 353.2692 XXXZ= -0.0000 YYYX= 420.0930 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -748.3307 XXZZ= -613.4733 YYZZ= -993.1186 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 62.1863 N-N= 1.409441237665D+03 E-N=-4.702605203938D+03 KE= 8.058966926573D+02 Symmetry A KE= 4.199194593862D+02 Symmetry B KE= 3.859772332711D+02 Exact polarizability: 198.853 19.452 273.930 -0.000 -0.000 277.272 Approx polarizability: 261.714 38.180 331.526 0.000 0.000 331.790 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.9518 -2.2590 -0.0009 -0.0006 0.0006 1.5508 Low frequencies --- 20.8287 30.0075 35.5988 Diagonal vibrational polarizability: 125.9921230 19.9203079 28.1410618 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 B A B Frequencies -- 18.6685 29.9785 35.4838 Red. masses -- 3.4833 3.7396 3.8884 Frc consts -- 0.0007 0.0020 0.0029 IR Inten -- 1.1482 0.1260 1.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.06 -0.03 0.02 2 6 -0.05 -0.02 -0.00 -0.00 -0.00 -0.01 -0.06 -0.03 -0.02 3 6 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 4 6 -0.10 0.02 0.08 -0.11 0.06 0.09 0.11 -0.09 -0.03 5 6 -0.07 0.03 0.09 -0.08 0.07 0.09 0.15 -0.07 -0.02 6 6 0.03 0.01 0.02 0.06 0.01 0.01 0.07 0.02 0.02 7 6 0.10 -0.03 -0.05 0.18 -0.05 -0.09 -0.05 0.09 0.05 8 6 0.07 -0.04 -0.06 0.15 -0.05 -0.09 -0.09 0.07 0.03 9 1 0.13 -0.06 -0.11 0.24 -0.10 -0.16 -0.18 0.12 0.05 10 1 0.18 -0.05 -0.10 0.29 -0.09 -0.16 -0.11 0.16 0.08 11 1 0.05 0.01 0.03 0.09 0.01 0.01 0.10 0.03 0.03 12 1 -0.13 0.06 0.14 -0.17 0.11 0.17 0.24 -0.13 -0.04 13 1 -0.19 0.04 0.13 -0.22 0.10 0.16 0.17 -0.15 -0.06 14 1 -0.05 -0.02 -0.03 0.00 -0.00 -0.02 -0.05 -0.03 -0.06 15 8 -0.08 -0.04 0.00 -0.02 -0.01 -0.00 -0.12 -0.05 -0.01 16 6 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.04 0.01 0.00 17 8 -0.08 -0.04 -0.00 0.02 0.01 -0.00 -0.12 -0.05 0.01 18 6 0.11 0.07 0.15 0.01 -0.02 -0.00 0.03 0.07 0.13 19 1 0.17 0.12 0.15 -0.00 -0.03 -0.01 0.07 0.12 0.11 20 1 0.06 0.02 0.26 0.02 -0.03 -0.00 -0.01 0.01 0.22 21 1 0.17 0.13 0.17 0.03 -0.01 -0.00 0.08 0.13 0.16 22 6 0.11 0.07 -0.15 -0.01 0.02 -0.00 0.03 0.07 -0.13 23 1 0.17 0.13 -0.17 -0.03 0.01 -0.00 0.08 0.13 -0.16 24 1 0.17 0.12 -0.15 0.00 0.03 -0.01 0.07 0.12 -0.11 25 1 0.06 0.02 -0.26 -0.02 0.03 -0.00 -0.01 0.01 -0.22 26 6 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 27 6 0.07 -0.04 0.06 -0.15 0.05 -0.09 -0.09 0.07 -0.03 28 6 0.10 -0.03 0.05 -0.18 0.05 -0.09 -0.05 0.09 -0.05 29 6 0.03 0.01 -0.02 -0.06 -0.01 0.01 0.07 0.02 -0.02 30 6 -0.07 0.03 -0.09 0.08 -0.07 0.09 0.15 -0.07 0.02 31 6 -0.10 0.02 -0.08 0.11 -0.06 0.09 0.11 -0.09 0.03 32 1 -0.19 0.04 -0.13 0.22 -0.10 0.16 0.17 -0.15 0.06 33 1 -0.13 0.06 -0.14 0.17 -0.11 0.17 0.24 -0.13 0.04 34 1 0.05 0.01 -0.03 -0.09 -0.01 0.01 0.10 0.03 -0.03 35 1 0.18 -0.05 0.10 -0.29 0.09 -0.16 -0.11 0.16 -0.08 36 1 0.13 -0.06 0.11 -0.24 0.10 -0.16 -0.18 0.12 -0.05 37 1 -0.05 -0.02 0.03 -0.00 0.00 -0.02 -0.05 -0.03 0.06 4 5 6 A A B Frequencies -- 42.6399 75.0258 96.9264 Red. masses -- 5.0656 3.8673 4.2693 Frc consts -- 0.0054 0.0128 0.0236 IR Inten -- 0.0263 0.2647 0.8235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.04 -0.05 0.01 -0.12 0.07 -0.07 2 6 -0.01 -0.01 -0.08 0.04 0.05 0.01 -0.12 0.07 0.07 3 6 -0.00 0.04 -0.03 0.03 0.04 -0.01 -0.12 0.08 0.08 4 6 -0.00 0.03 0.04 -0.02 0.07 -0.01 -0.07 0.05 0.04 5 6 -0.03 0.11 0.12 -0.09 0.08 -0.00 0.07 -0.03 -0.05 6 6 -0.06 0.20 0.13 -0.10 0.05 0.01 0.14 -0.07 -0.09 7 6 -0.05 0.20 0.05 -0.03 0.01 0.01 0.05 -0.03 -0.04 8 6 -0.03 0.13 -0.03 0.03 0.00 -0.00 -0.08 0.05 0.05 9 1 -0.03 0.13 -0.08 0.07 -0.02 0.00 -0.13 0.07 0.08 10 1 -0.07 0.27 0.05 -0.04 -0.02 0.01 0.10 -0.06 -0.06 11 1 -0.08 0.26 0.19 -0.16 0.06 0.02 0.26 -0.14 -0.17 12 1 -0.03 0.10 0.18 -0.14 0.11 -0.00 0.12 -0.06 -0.09 13 1 0.01 -0.03 0.04 -0.02 0.09 -0.02 -0.10 0.07 0.06 14 1 0.00 -0.01 -0.12 -0.02 0.11 0.08 -0.15 0.10 0.11 15 8 -0.05 -0.04 -0.07 0.15 0.10 -0.00 0.01 0.03 0.09 16 6 -0.00 0.00 -0.07 -0.00 0.00 -0.00 0.04 -0.04 -0.00 17 8 0.05 0.04 -0.07 -0.15 -0.10 -0.00 0.01 0.03 -0.09 18 6 0.04 -0.05 -0.07 -0.13 0.17 -0.00 0.07 -0.11 -0.02 19 1 0.00 -0.08 -0.07 -0.01 0.26 0.00 0.11 -0.17 0.07 20 1 0.07 -0.10 -0.07 -0.22 0.31 -0.00 0.04 -0.05 -0.03 21 1 0.08 -0.02 -0.07 -0.27 0.08 -0.01 0.10 -0.16 -0.12 22 6 -0.04 0.05 -0.07 0.13 -0.17 -0.00 0.07 -0.11 0.02 23 1 -0.08 0.02 -0.07 0.27 -0.08 -0.01 0.10 -0.16 0.12 24 1 -0.00 0.08 -0.07 0.01 -0.26 0.00 0.11 -0.17 -0.07 25 1 -0.07 0.10 -0.07 0.22 -0.31 -0.00 0.04 -0.05 0.03 26 6 0.00 -0.04 -0.03 -0.03 -0.04 -0.01 -0.12 0.08 -0.08 27 6 0.03 -0.13 -0.03 -0.03 -0.00 -0.00 -0.08 0.05 -0.05 28 6 0.05 -0.20 0.05 0.03 -0.01 0.01 0.05 -0.03 0.04 29 6 0.06 -0.20 0.13 0.10 -0.05 0.01 0.14 -0.07 0.09 30 6 0.03 -0.11 0.12 0.09 -0.08 -0.00 0.07 -0.03 0.05 31 6 0.00 -0.03 0.04 0.02 -0.07 -0.01 -0.07 0.05 -0.04 32 1 -0.01 0.03 0.04 0.02 -0.09 -0.02 -0.10 0.07 -0.06 33 1 0.03 -0.10 0.18 0.14 -0.11 -0.00 0.12 -0.06 0.09 34 1 0.08 -0.26 0.19 0.16 -0.06 0.02 0.26 -0.14 0.17 35 1 0.07 -0.27 0.05 0.04 0.02 0.01 0.10 -0.06 0.06 36 1 0.03 -0.13 -0.08 -0.07 0.02 0.00 -0.13 0.07 -0.08 37 1 -0.00 0.01 -0.12 0.02 -0.11 0.08 -0.15 0.10 -0.11 7 8 9 B A A Frequencies -- 161.6709 200.8568 214.6283 Red. masses -- 4.7768 3.4317 1.0798 Frc consts -- 0.0736 0.0816 0.0293 IR Inten -- 2.6522 0.3652 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.03 -0.03 -0.05 0.02 0.00 0.01 -0.00 2 6 -0.07 -0.05 0.03 0.03 0.05 0.02 -0.00 -0.01 -0.00 3 6 -0.09 -0.08 0.01 0.12 0.07 0.01 -0.01 -0.01 -0.00 4 6 -0.05 -0.12 0.09 0.09 0.11 -0.07 -0.01 -0.01 0.01 5 6 0.03 -0.08 0.13 -0.02 0.09 -0.10 0.00 -0.01 0.01 6 6 0.07 -0.02 0.09 -0.08 0.04 -0.05 0.01 -0.00 0.00 7 6 0.02 0.02 0.03 -0.00 -0.02 0.00 -0.00 0.00 -0.00 8 6 -0.06 -0.03 -0.01 0.10 0.02 0.03 -0.01 0.00 -0.00 9 1 -0.09 -0.00 -0.06 0.14 -0.01 0.07 -0.02 0.00 -0.01 10 1 0.05 0.08 -0.00 -0.03 -0.08 0.03 0.00 0.01 -0.00 11 1 0.13 0.00 0.12 -0.18 0.03 -0.05 0.02 -0.01 0.00 12 1 0.06 -0.11 0.18 -0.06 0.12 -0.14 0.01 -0.01 0.01 13 1 -0.09 -0.19 0.12 0.13 0.17 -0.11 -0.02 -0.01 0.01 14 1 -0.12 -0.02 0.19 -0.01 0.13 -0.05 0.00 -0.01 0.00 15 8 0.13 0.11 -0.03 -0.02 -0.01 0.05 -0.00 -0.00 -0.00 16 6 0.06 0.12 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.00 17 8 0.13 0.11 0.03 0.02 0.01 0.05 0.00 0.00 -0.00 18 6 -0.03 0.14 -0.09 0.07 -0.08 0.07 -0.03 0.04 -0.00 19 1 -0.09 0.16 -0.15 -0.08 -0.10 -0.02 -0.29 0.15 -0.31 20 1 0.02 0.15 -0.15 0.19 -0.28 0.09 0.19 -0.27 -0.03 21 1 -0.11 0.13 -0.03 0.18 0.07 0.17 -0.02 0.29 0.32 22 6 -0.03 0.14 0.09 -0.07 0.08 0.07 0.03 -0.04 -0.00 23 1 -0.11 0.13 0.03 -0.18 -0.07 0.17 0.02 -0.29 0.32 24 1 -0.09 0.16 0.15 0.08 0.10 -0.02 0.29 -0.15 -0.31 25 1 0.02 0.15 0.15 -0.19 0.28 0.09 -0.19 0.27 -0.03 26 6 -0.09 -0.08 -0.01 -0.12 -0.07 0.01 0.01 0.01 -0.00 27 6 -0.06 -0.03 0.01 -0.10 -0.02 0.03 0.01 -0.00 -0.00 28 6 0.02 0.02 -0.03 0.00 0.02 0.00 0.00 -0.00 -0.00 29 6 0.07 -0.02 -0.09 0.08 -0.04 -0.05 -0.01 0.00 0.00 30 6 0.03 -0.08 -0.13 0.02 -0.09 -0.10 -0.00 0.01 0.01 31 6 -0.05 -0.12 -0.09 -0.09 -0.11 -0.07 0.01 0.01 0.01 32 1 -0.09 -0.19 -0.12 -0.13 -0.17 -0.11 0.02 0.01 0.01 33 1 0.06 -0.11 -0.18 0.06 -0.12 -0.14 -0.01 0.01 0.01 34 1 0.13 0.00 -0.12 0.18 -0.03 -0.05 -0.02 0.01 0.00 35 1 0.05 0.08 0.00 0.03 0.08 0.03 -0.00 -0.01 -0.00 36 1 -0.09 -0.00 0.06 -0.14 0.01 0.07 0.02 -0.00 -0.01 37 1 -0.12 -0.02 -0.19 0.01 -0.13 -0.05 -0.00 0.01 0.00 10 11 12 A B B Frequencies -- 228.4527 243.2039 262.8189 Red. masses -- 4.5506 1.4996 1.9015 Frc consts -- 0.1399 0.0523 0.0774 IR Inten -- 0.5401 0.2853 0.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 0.03 0.01 -0.01 0.04 0.01 -0.01 2 6 -0.01 0.03 -0.00 0.03 0.01 0.01 0.04 0.01 0.01 3 6 -0.10 0.12 0.06 0.01 0.03 0.05 0.03 0.02 0.06 4 6 -0.14 0.15 0.04 -0.00 0.04 0.04 0.02 0.03 0.05 5 6 -0.02 0.07 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.02 6 6 0.11 -0.02 -0.14 0.02 -0.05 -0.00 0.01 -0.06 0.02 7 6 -0.01 0.05 -0.02 -0.00 -0.04 0.04 0.00 -0.06 0.06 8 6 -0.13 0.13 0.08 -0.01 -0.00 0.07 0.01 -0.02 0.09 9 1 -0.19 0.16 0.12 -0.01 -0.00 0.11 0.02 -0.03 0.14 10 1 0.01 0.00 -0.03 -0.00 -0.06 0.05 -0.01 -0.09 0.07 11 1 0.28 -0.12 -0.25 0.04 -0.08 -0.04 0.01 -0.09 -0.01 12 1 0.02 0.05 -0.10 -0.01 0.01 -0.03 -0.01 0.01 -0.02 13 1 -0.19 0.21 0.07 -0.01 0.07 0.04 0.01 0.06 0.05 14 1 -0.01 0.03 -0.01 0.04 -0.00 -0.02 0.06 -0.01 -0.03 15 8 0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.03 0.00 -0.00 16 6 -0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.03 0.02 -0.00 17 8 -0.01 0.00 0.01 -0.00 -0.02 -0.00 -0.03 0.00 0.00 18 6 0.01 -0.01 0.02 -0.03 0.03 0.01 -0.05 0.06 0.02 19 1 0.03 -0.01 0.05 -0.26 0.16 -0.28 0.21 0.03 0.24 20 1 -0.01 0.01 0.03 0.16 -0.25 -0.00 -0.27 0.36 0.04 21 1 0.02 -0.02 -0.00 -0.04 0.27 0.33 -0.12 -0.17 -0.23 22 6 -0.01 0.01 0.02 -0.03 0.03 -0.01 -0.05 0.06 -0.02 23 1 -0.02 0.02 -0.00 -0.04 0.27 -0.33 -0.12 -0.17 0.23 24 1 -0.03 0.01 0.05 -0.26 0.16 0.28 0.21 0.03 -0.24 25 1 0.01 -0.01 0.03 0.16 -0.25 0.00 -0.27 0.36 -0.04 26 6 0.10 -0.12 0.06 0.01 0.03 -0.05 0.03 0.02 -0.06 27 6 0.13 -0.13 0.08 -0.01 -0.00 -0.07 0.01 -0.02 -0.09 28 6 0.01 -0.05 -0.02 -0.00 -0.04 -0.04 0.00 -0.06 -0.06 29 6 -0.11 0.02 -0.14 0.02 -0.05 0.00 0.01 -0.06 -0.02 30 6 0.02 -0.07 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.02 31 6 0.14 -0.15 0.04 -0.00 0.04 -0.04 0.02 0.03 -0.05 32 1 0.19 -0.21 0.07 -0.01 0.07 -0.04 0.01 0.06 -0.05 33 1 -0.02 -0.05 -0.10 -0.01 0.01 0.03 -0.01 0.01 0.02 34 1 -0.28 0.12 -0.25 0.04 -0.08 0.04 0.01 -0.09 0.01 35 1 -0.01 -0.00 -0.03 -0.00 -0.06 -0.05 -0.01 -0.09 -0.07 36 1 0.19 -0.16 0.12 -0.01 -0.00 -0.11 0.02 -0.03 -0.14 37 1 0.01 -0.03 -0.01 0.04 -0.00 0.02 0.06 -0.01 0.03 13 14 15 A B A Frequencies -- 293.3583 331.9099 357.1379 Red. masses -- 3.0860 4.1662 4.0219 Frc consts -- 0.1565 0.2704 0.3022 IR Inten -- 0.0085 1.4790 1.4341 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.00 0.15 -0.09 0.06 -0.02 -0.04 0.02 2 6 -0.01 -0.02 -0.00 0.15 -0.09 -0.06 0.02 0.04 0.02 3 6 -0.05 -0.04 -0.06 -0.01 -0.03 -0.04 -0.02 -0.02 -0.02 4 6 -0.03 -0.05 -0.05 -0.13 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.00 -0.01 -0.01 -0.04 0.03 -0.01 0.00 -0.02 0.03 6 6 -0.00 0.06 -0.02 0.11 0.00 -0.10 0.02 -0.01 0.02 7 6 0.00 0.07 -0.07 -0.04 0.08 -0.03 -0.01 0.01 -0.00 8 6 -0.02 0.02 -0.10 -0.11 0.08 -0.01 -0.03 -0.01 -0.02 9 1 -0.03 0.03 -0.17 -0.18 0.13 -0.02 -0.04 -0.00 -0.03 10 1 0.01 0.10 -0.08 -0.06 0.11 -0.02 -0.00 0.04 -0.01 11 1 0.01 0.10 0.01 0.26 -0.06 -0.17 0.04 -0.01 0.02 12 1 0.02 -0.03 0.04 -0.04 0.02 0.04 0.01 -0.03 0.05 13 1 -0.03 -0.09 -0.05 -0.20 0.07 0.05 -0.05 -0.05 0.03 14 1 0.00 -0.04 0.04 0.20 -0.15 -0.09 -0.02 0.06 0.17 15 8 0.01 -0.00 0.03 0.08 -0.11 -0.07 0.23 0.15 -0.03 16 6 0.00 -0.00 0.06 0.04 -0.07 -0.00 0.00 -0.00 -0.01 17 8 -0.01 0.00 0.03 0.08 -0.11 0.07 -0.23 -0.15 -0.03 18 6 0.06 0.06 0.21 -0.02 0.03 0.01 0.10 -0.13 -0.01 19 1 0.19 0.14 0.23 0.09 0.09 0.03 -0.05 -0.28 0.02 20 1 -0.05 0.01 0.38 -0.11 0.16 0.01 0.23 -0.33 -0.01 21 1 0.14 0.12 0.22 -0.12 -0.05 -0.02 0.31 -0.02 -0.05 22 6 -0.06 -0.06 0.21 -0.02 0.03 -0.01 -0.10 0.13 -0.01 23 1 -0.14 -0.12 0.22 -0.12 -0.05 0.02 -0.31 0.02 -0.05 24 1 -0.19 -0.14 0.23 0.09 0.09 -0.03 0.05 0.28 0.02 25 1 0.05 -0.01 0.38 -0.11 0.16 -0.01 -0.23 0.33 -0.01 26 6 0.05 0.04 -0.06 -0.01 -0.03 0.04 0.02 0.02 -0.02 27 6 0.02 -0.02 -0.10 -0.11 0.08 0.01 0.03 0.01 -0.02 28 6 -0.00 -0.07 -0.07 -0.04 0.08 0.03 0.01 -0.01 -0.00 29 6 0.00 -0.06 -0.02 0.11 0.00 0.10 -0.02 0.01 0.02 30 6 0.00 0.01 -0.01 -0.04 0.03 0.01 -0.00 0.02 0.03 31 6 0.03 0.05 -0.05 -0.13 0.04 -0.01 0.03 0.03 0.01 32 1 0.03 0.09 -0.05 -0.20 0.07 -0.05 0.05 0.05 0.03 33 1 -0.02 0.03 0.04 -0.04 0.02 -0.04 -0.01 0.03 0.05 34 1 -0.01 -0.10 0.01 0.26 -0.06 0.17 -0.04 0.01 0.02 35 1 -0.01 -0.10 -0.08 -0.06 0.11 0.02 0.00 -0.04 -0.01 36 1 0.03 -0.03 -0.17 -0.18 0.13 0.02 0.04 0.00 -0.03 37 1 -0.00 0.04 0.04 0.20 -0.15 0.09 0.02 -0.06 0.17 16 17 18 A B A Frequencies -- 403.8316 416.0798 416.4069 Red. masses -- 3.4469 2.8549 2.8652 Frc consts -- 0.3312 0.2912 0.2927 IR Inten -- 0.7739 0.5309 0.6548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.12 0.01 0.00 0.00 0.00 -0.00 0.01 2 6 -0.02 0.01 0.12 0.01 0.00 -0.00 -0.00 0.00 0.01 3 6 -0.06 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 4 6 -0.04 -0.03 -0.06 -0.11 0.06 0.07 0.11 -0.07 -0.07 5 6 0.02 -0.01 -0.05 0.11 -0.06 -0.06 -0.11 0.06 0.07 6 6 -0.02 0.09 -0.03 0.00 -0.00 0.00 0.00 0.01 -0.00 7 6 0.01 0.07 -0.05 -0.11 0.06 0.07 0.11 -0.05 -0.07 8 6 0.01 0.01 -0.08 0.11 -0.06 -0.07 -0.12 0.06 0.06 9 1 0.03 0.01 -0.18 0.25 -0.14 -0.15 -0.26 0.14 0.13 10 1 0.01 0.07 -0.06 -0.25 0.13 0.15 0.25 -0.12 -0.16 11 1 -0.04 0.12 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 12 1 0.08 -0.05 -0.02 0.25 -0.13 -0.15 -0.24 0.13 0.15 13 1 -0.03 -0.02 -0.06 -0.26 0.13 0.15 0.25 -0.14 -0.16 14 1 -0.01 -0.02 0.16 0.01 -0.00 -0.00 -0.00 0.00 0.01 15 8 -0.02 0.02 0.14 -0.01 0.01 -0.00 -0.00 0.00 0.02 16 6 0.00 -0.00 0.14 -0.01 0.01 -0.00 0.00 -0.00 0.02 17 8 0.02 -0.02 0.14 -0.01 0.01 0.00 0.00 -0.00 0.02 18 6 -0.11 -0.09 -0.05 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 19 1 -0.27 -0.20 -0.07 -0.01 -0.03 0.01 -0.03 -0.02 -0.01 20 1 0.03 0.00 -0.29 0.02 -0.02 -0.00 0.00 -0.00 -0.03 21 1 -0.24 -0.19 -0.07 0.03 0.00 -0.01 -0.03 -0.02 -0.01 22 6 0.11 0.09 -0.05 0.01 -0.01 0.00 0.01 0.01 -0.00 23 1 0.24 0.19 -0.07 0.03 0.00 0.01 0.03 0.02 -0.01 24 1 0.27 0.20 -0.07 -0.01 -0.03 -0.01 0.03 0.02 -0.01 25 1 -0.03 -0.00 -0.29 0.02 -0.02 0.00 -0.00 0.00 -0.03 26 6 0.06 0.03 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 27 6 -0.01 -0.01 -0.08 0.11 -0.06 0.07 0.12 -0.06 0.06 28 6 -0.01 -0.07 -0.05 -0.11 0.06 -0.07 -0.11 0.05 -0.07 29 6 0.02 -0.09 -0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 30 6 -0.02 0.01 -0.05 0.11 -0.06 0.06 0.11 -0.06 0.07 31 6 0.04 0.03 -0.06 -0.11 0.06 -0.07 -0.11 0.07 -0.07 32 1 0.03 0.02 -0.06 -0.26 0.13 -0.15 -0.25 0.14 -0.16 33 1 -0.08 0.05 -0.02 0.25 -0.13 0.15 0.24 -0.13 0.15 34 1 0.04 -0.12 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 35 1 -0.01 -0.07 -0.06 -0.25 0.13 -0.15 -0.25 0.12 -0.16 36 1 -0.03 -0.01 -0.18 0.25 -0.14 0.15 0.26 -0.14 0.13 37 1 0.01 0.02 0.16 0.01 -0.00 0.00 0.00 -0.00 0.01 19 20 21 B B A Frequencies -- 420.8867 497.3718 513.1228 Red. masses -- 3.0703 3.4825 3.3156 Frc consts -- 0.3205 0.5076 0.5144 IR Inten -- 2.2525 13.0753 3.9072 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.06 0.05 0.05 -0.02 -0.04 0.00 0.01 2 6 0.10 0.02 -0.06 0.05 0.05 0.02 0.04 -0.00 0.01 3 6 0.05 -0.03 -0.05 -0.02 0.00 -0.01 0.18 -0.11 -0.12 4 6 -0.02 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 5 6 -0.03 -0.00 0.06 0.01 -0.01 0.01 -0.08 0.03 0.05 6 6 0.06 -0.06 0.01 0.00 -0.00 0.02 0.12 -0.06 -0.07 7 6 -0.03 -0.01 0.02 0.00 -0.00 -0.00 -0.08 0.05 0.04 8 6 -0.05 -0.01 0.02 -0.02 -0.02 -0.01 -0.00 -0.01 -0.02 9 1 -0.11 0.02 0.07 -0.00 -0.02 -0.03 -0.16 0.08 0.07 10 1 -0.05 0.03 0.03 0.02 0.01 -0.02 -0.27 0.16 0.15 11 1 0.12 -0.09 -0.02 0.00 0.00 0.02 0.19 -0.09 -0.10 12 1 -0.09 0.03 0.08 0.03 -0.02 0.01 -0.27 0.13 0.17 13 1 -0.07 -0.03 0.07 -0.00 -0.04 -0.00 -0.19 0.06 0.10 14 1 0.16 -0.05 -0.08 0.04 0.03 0.11 0.01 0.04 -0.00 15 8 -0.09 0.11 -0.06 0.14 0.10 -0.01 -0.02 0.00 0.03 16 6 -0.10 0.15 0.00 -0.15 -0.08 0.00 -0.00 -0.00 0.04 17 8 -0.09 0.11 0.06 0.14 0.10 0.01 0.02 -0.00 0.03 18 6 0.06 -0.07 -0.02 -0.12 -0.08 0.18 -0.03 -0.02 0.02 19 1 -0.09 -0.29 0.09 0.03 -0.01 0.21 -0.06 -0.04 0.01 20 1 0.18 -0.24 -0.02 -0.25 -0.21 0.43 -0.01 0.01 -0.03 21 1 0.32 0.01 -0.13 0.03 0.02 0.20 -0.06 -0.05 0.01 22 6 0.06 -0.07 0.02 -0.12 -0.08 -0.18 0.03 0.02 0.02 23 1 0.32 0.01 0.13 0.03 0.02 -0.20 0.06 0.05 0.01 24 1 -0.09 -0.29 -0.09 0.03 -0.01 -0.21 0.06 0.04 0.01 25 1 0.18 -0.24 0.02 -0.25 -0.21 -0.43 0.01 -0.01 -0.03 26 6 0.05 -0.03 0.05 -0.02 0.00 0.01 -0.18 0.11 -0.12 27 6 -0.05 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 -0.02 28 6 -0.03 -0.01 -0.02 0.00 -0.00 0.00 0.08 -0.05 0.04 29 6 0.06 -0.06 -0.01 0.00 -0.00 -0.02 -0.12 0.06 -0.07 30 6 -0.03 -0.00 -0.06 0.01 -0.01 -0.01 0.08 -0.03 0.05 31 6 -0.02 -0.01 -0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 32 1 -0.07 -0.03 -0.07 -0.00 -0.04 0.00 0.19 -0.06 0.10 33 1 -0.09 0.03 -0.08 0.03 -0.02 -0.01 0.27 -0.13 0.17 34 1 0.12 -0.09 0.02 0.00 0.00 -0.02 -0.19 0.09 -0.10 35 1 -0.05 0.03 -0.03 0.02 0.01 0.02 0.27 -0.16 0.15 36 1 -0.11 0.02 -0.07 -0.00 -0.02 0.03 0.16 -0.08 0.07 37 1 0.16 -0.05 0.08 0.04 0.03 -0.11 -0.01 -0.04 -0.00 22 23 24 B B A Frequencies -- 537.9201 584.6968 627.3410 Red. masses -- 3.3567 3.7511 4.8451 Frc consts -- 0.5723 0.7556 1.1235 IR Inten -- 35.2690 7.3500 2.2256 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.09 0.00 0.03 0.15 -0.05 0.03 0.00 0.13 2 6 0.19 0.09 -0.00 0.03 0.15 0.05 -0.03 -0.00 0.13 3 6 -0.15 0.06 0.03 0.07 -0.03 -0.11 -0.02 -0.09 0.03 4 6 -0.04 -0.03 -0.01 0.02 -0.04 -0.03 -0.07 -0.02 -0.13 5 6 0.06 -0.04 0.00 -0.03 0.02 0.07 0.01 0.09 -0.04 6 6 -0.06 0.03 0.08 0.08 -0.07 0.01 0.04 0.09 -0.04 7 6 0.05 -0.03 -0.05 -0.07 0.01 0.01 0.08 0.02 0.14 8 6 -0.06 -0.03 -0.04 -0.02 -0.06 -0.07 -0.00 -0.08 0.05 9 1 0.06 -0.10 -0.13 -0.13 -0.00 0.01 -0.07 -0.02 -0.05 10 1 0.22 -0.05 -0.16 -0.21 0.18 0.08 0.05 0.02 0.16 11 1 -0.06 0.04 0.10 0.09 -0.06 0.02 -0.06 0.01 -0.12 12 1 0.23 -0.13 -0.07 -0.20 0.11 0.16 0.02 0.06 0.10 13 1 0.09 -0.16 -0.07 -0.13 -0.05 0.08 -0.09 0.01 -0.12 14 1 0.36 -0.12 -0.04 0.06 0.12 0.05 -0.00 -0.05 0.17 15 8 -0.06 -0.02 0.05 -0.05 0.01 0.15 -0.07 0.08 0.04 16 6 0.02 -0.00 -0.00 0.09 -0.12 -0.00 -0.00 0.00 -0.11 17 8 -0.06 -0.02 -0.05 -0.05 0.01 -0.15 0.07 -0.08 0.04 18 6 0.01 0.02 -0.02 -0.01 0.01 -0.00 0.15 0.11 -0.12 19 1 0.00 0.04 -0.05 0.08 0.20 -0.13 0.24 0.18 -0.12 20 1 0.02 0.05 -0.06 -0.07 0.13 -0.02 0.07 0.05 0.01 21 1 -0.05 -0.00 0.01 -0.23 -0.04 0.13 0.24 0.18 -0.12 22 6 0.01 0.02 0.02 -0.01 0.01 0.00 -0.15 -0.11 -0.12 23 1 -0.05 -0.00 -0.01 -0.23 -0.04 -0.13 -0.24 -0.18 -0.12 24 1 0.00 0.04 0.05 0.08 0.20 0.13 -0.24 -0.18 -0.12 25 1 0.02 0.05 0.06 -0.07 0.13 0.02 -0.07 -0.05 0.01 26 6 -0.15 0.06 -0.03 0.07 -0.03 0.11 0.02 0.09 0.03 27 6 -0.06 -0.03 0.04 -0.02 -0.06 0.07 0.00 0.08 0.05 28 6 0.05 -0.03 0.05 -0.07 0.01 -0.01 -0.08 -0.02 0.14 29 6 -0.06 0.03 -0.08 0.08 -0.07 -0.01 -0.04 -0.09 -0.04 30 6 0.06 -0.04 -0.00 -0.03 0.02 -0.07 -0.01 -0.09 -0.04 31 6 -0.04 -0.03 0.01 0.02 -0.04 0.03 0.07 0.02 -0.13 32 1 0.09 -0.16 0.07 -0.13 -0.05 -0.08 0.09 -0.01 -0.12 33 1 0.23 -0.13 0.07 -0.20 0.11 -0.16 -0.02 -0.06 0.10 34 1 -0.06 0.04 -0.10 0.09 -0.06 -0.02 0.06 -0.01 -0.12 35 1 0.22 -0.05 0.16 -0.21 0.18 -0.08 -0.05 -0.02 0.16 36 1 0.06 -0.10 0.13 -0.13 -0.00 -0.01 0.07 0.02 -0.05 37 1 0.36 -0.12 0.04 0.06 0.12 -0.05 0.00 0.05 0.17 25 26 27 B A B Frequencies -- 634.1516 638.2065 660.9959 Red. masses -- 6.3842 5.6768 6.1458 Frc consts -- 1.5127 1.3623 1.5821 IR Inten -- 0.5576 1.2311 11.6987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.03 -0.01 -0.09 -0.10 0.04 0.13 2 6 -0.01 -0.04 0.04 0.03 0.01 -0.09 -0.10 0.04 -0.13 3 6 -0.05 -0.10 -0.01 -0.06 0.01 -0.09 -0.02 0.12 -0.14 4 6 -0.11 0.01 -0.21 -0.05 0.06 -0.13 0.04 0.12 0.01 5 6 0.06 0.20 -0.05 0.11 0.20 0.00 0.13 0.13 0.04 6 6 0.07 0.09 0.00 0.05 -0.01 0.10 -0.00 -0.11 0.16 7 6 0.13 -0.01 0.24 0.06 -0.06 0.14 -0.04 -0.09 -0.03 8 6 -0.05 -0.18 0.06 -0.11 -0.18 -0.01 -0.12 -0.09 -0.07 9 1 -0.11 -0.12 -0.07 -0.09 -0.18 -0.04 -0.08 -0.13 0.05 10 1 0.12 0.05 0.23 0.13 0.08 0.07 0.05 0.09 -0.12 11 1 -0.11 -0.07 -0.16 -0.09 -0.14 -0.03 -0.08 -0.15 0.12 12 1 0.10 0.16 0.11 0.15 0.18 0.01 0.10 0.18 -0.13 13 1 -0.13 -0.03 -0.19 -0.08 -0.09 -0.09 -0.02 -0.05 0.09 14 1 -0.00 -0.06 0.08 0.02 0.03 -0.11 -0.19 0.16 -0.21 15 8 -0.02 0.01 0.01 0.03 -0.06 -0.03 0.07 -0.08 -0.13 16 6 -0.02 0.03 0.00 0.00 -0.00 0.07 0.04 -0.05 0.00 17 8 -0.02 0.01 -0.01 -0.03 0.06 -0.03 0.07 -0.08 0.13 18 6 -0.00 0.00 -0.00 -0.10 -0.08 0.09 0.02 -0.00 -0.01 19 1 -0.02 -0.02 0.01 -0.16 -0.12 0.08 0.02 -0.01 0.00 20 1 0.01 -0.01 -0.00 -0.06 -0.03 0.00 0.02 0.01 -0.02 21 1 0.02 0.01 -0.02 -0.17 -0.12 0.09 0.01 -0.02 -0.02 22 6 -0.00 0.00 0.00 0.10 0.08 0.09 0.02 -0.00 0.01 23 1 0.02 0.01 0.02 0.17 0.12 0.09 0.01 -0.02 0.02 24 1 -0.02 -0.02 -0.01 0.16 0.12 0.08 0.02 -0.01 -0.00 25 1 0.01 -0.01 0.00 0.06 0.03 0.00 0.02 0.01 0.02 26 6 -0.05 -0.10 0.01 0.06 -0.01 -0.09 -0.02 0.12 0.14 27 6 -0.05 -0.18 -0.06 0.11 0.18 -0.01 -0.12 -0.09 0.07 28 6 0.13 -0.01 -0.24 -0.06 0.06 0.14 -0.04 -0.09 0.03 29 6 0.07 0.09 -0.00 -0.05 0.01 0.10 -0.00 -0.11 -0.16 30 6 0.06 0.20 0.05 -0.11 -0.20 0.00 0.13 0.13 -0.04 31 6 -0.11 0.01 0.21 0.05 -0.06 -0.13 0.04 0.12 -0.01 32 1 -0.13 -0.03 0.19 0.08 0.09 -0.09 -0.02 -0.05 -0.09 33 1 0.10 0.16 -0.11 -0.15 -0.18 0.01 0.10 0.18 0.13 34 1 -0.11 -0.07 0.16 0.09 0.14 -0.03 -0.08 -0.15 -0.12 35 1 0.12 0.05 -0.23 -0.13 -0.08 0.07 0.05 0.09 0.12 36 1 -0.11 -0.12 0.07 0.09 0.18 -0.04 -0.08 -0.13 -0.05 37 1 -0.00 -0.06 -0.08 -0.02 -0.03 -0.11 -0.19 0.16 0.21 28 29 30 A B A Frequencies -- 666.5057 712.5382 713.0333 Red. masses -- 6.2387 1.6742 1.6890 Frc consts -- 1.6329 0.5008 0.5060 IR Inten -- 3.8799 86.2940 32.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.19 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.19 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.01 -0.11 0.12 -0.05 0.03 0.02 -0.05 0.03 0.03 4 6 -0.04 -0.06 -0.05 0.04 -0.01 -0.02 0.04 -0.01 -0.02 5 6 -0.08 -0.04 -0.06 -0.07 0.05 0.05 -0.07 0.04 0.05 6 6 0.00 0.11 -0.13 0.04 -0.03 -0.01 0.04 -0.03 -0.02 7 6 0.08 0.05 0.12 -0.08 0.04 0.04 -0.08 0.04 0.04 8 6 0.11 0.04 0.11 0.03 -0.02 -0.03 0.03 -0.02 -0.03 9 1 0.09 0.07 -0.02 0.28 -0.16 -0.17 0.28 -0.16 -0.17 10 1 0.02 -0.13 0.18 0.10 -0.05 -0.07 0.10 -0.05 -0.07 11 1 0.00 0.07 -0.17 0.33 -0.18 -0.19 0.33 -0.18 -0.19 12 1 -0.03 -0.09 0.07 0.11 -0.04 -0.07 0.10 -0.05 -0.07 13 1 0.03 0.08 -0.12 0.28 -0.13 -0.16 0.28 -0.14 -0.16 14 1 0.07 -0.30 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 0.01 15 8 0.14 -0.12 -0.11 0.01 -0.01 -0.01 -0.00 0.00 0.01 16 6 0.00 -0.00 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 17 8 -0.14 0.12 -0.11 0.01 -0.01 0.01 0.00 -0.00 0.01 18 6 -0.07 -0.06 0.06 0.00 0.00 -0.00 0.01 0.00 -0.00 19 1 -0.10 -0.08 0.06 -0.00 -0.01 0.01 0.01 0.01 -0.01 20 1 -0.05 -0.04 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 21 1 -0.11 -0.07 0.07 0.01 0.00 -0.01 0.01 0.00 -0.00 22 6 0.07 0.06 0.06 0.00 0.00 0.00 -0.01 -0.00 -0.00 23 1 0.11 0.07 0.07 0.01 0.00 0.01 -0.01 -0.00 -0.00 24 1 0.10 0.08 0.06 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 25 1 0.05 0.04 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 26 6 -0.01 0.11 0.12 -0.05 0.03 -0.02 0.05 -0.03 0.03 27 6 -0.11 -0.04 0.11 0.03 -0.02 0.03 -0.03 0.02 -0.03 28 6 -0.08 -0.05 0.12 -0.08 0.04 -0.04 0.08 -0.04 0.04 29 6 -0.00 -0.11 -0.13 0.04 -0.03 0.01 -0.04 0.03 -0.02 30 6 0.08 0.04 -0.06 -0.07 0.05 -0.05 0.07 -0.04 0.05 31 6 0.04 0.06 -0.05 0.04 -0.01 0.02 -0.04 0.01 -0.02 32 1 -0.03 -0.08 -0.12 0.28 -0.13 0.16 -0.28 0.14 -0.16 33 1 0.03 0.09 0.07 0.11 -0.04 0.07 -0.10 0.05 -0.07 34 1 -0.00 -0.07 -0.17 0.33 -0.18 0.19 -0.33 0.18 -0.19 35 1 -0.02 0.13 0.18 0.10 -0.05 0.07 -0.10 0.05 -0.07 36 1 -0.09 -0.07 -0.02 0.28 -0.16 0.17 -0.28 0.16 -0.17 37 1 -0.07 0.30 -0.04 -0.01 -0.01 0.00 0.00 -0.00 0.01 31 32 33 A B A Frequencies -- 764.2349 776.8994 815.3906 Red. masses -- 1.9831 1.9763 6.7846 Frc consts -- 0.6824 0.7028 2.6577 IR Inten -- 15.0149 91.7281 22.0820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 -0.02 0.00 0.00 0.06 -0.07 -0.05 2 6 0.04 0.01 -0.00 -0.02 0.00 -0.00 -0.06 0.07 -0.05 3 6 0.11 -0.06 -0.06 0.12 -0.06 -0.07 -0.06 0.02 0.04 4 6 -0.07 0.01 0.03 -0.05 0.02 0.03 -0.01 -0.04 -0.01 5 6 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.04 -0.05 -0.01 6 6 -0.07 0.05 0.03 -0.07 0.04 0.04 0.02 0.02 -0.05 7 6 0.02 -0.00 0.01 0.01 -0.00 0.01 0.04 0.01 0.07 8 6 -0.05 0.03 0.04 -0.05 0.03 0.04 0.05 0.01 0.04 9 1 0.04 -0.02 -0.03 0.02 -0.01 -0.01 0.06 0.01 0.02 10 1 0.33 -0.19 -0.17 0.32 -0.18 -0.18 -0.07 -0.04 0.15 11 1 0.26 -0.12 -0.16 0.27 -0.14 -0.17 -0.09 0.06 0.01 12 1 0.32 -0.20 -0.16 0.30 -0.17 -0.17 -0.08 -0.04 0.10 13 1 0.02 -0.03 -0.03 -0.00 -0.01 -0.00 0.02 -0.03 -0.04 14 1 0.02 0.04 -0.02 -0.06 0.06 0.01 -0.05 0.06 -0.04 15 8 -0.03 0.03 -0.00 -0.02 0.03 0.03 -0.19 0.28 -0.13 16 6 0.00 -0.00 0.00 0.03 -0.04 -0.00 0.00 -0.00 -0.05 17 8 0.03 -0.03 -0.00 -0.02 0.03 -0.03 0.19 -0.28 -0.13 18 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.15 -0.11 0.10 19 1 -0.01 -0.01 0.01 0.03 0.05 -0.04 -0.09 -0.09 0.13 20 1 -0.01 -0.01 0.01 -0.02 0.03 0.00 -0.23 -0.18 0.25 21 1 -0.01 -0.01 0.00 -0.07 -0.03 0.05 -0.09 -0.06 0.13 22 6 0.01 0.01 0.01 0.00 -0.01 -0.00 0.15 0.11 0.10 23 1 0.01 0.01 0.00 -0.07 -0.03 -0.05 0.09 0.06 0.13 24 1 0.01 0.01 0.01 0.03 0.05 0.04 0.09 0.09 0.13 25 1 0.01 0.01 0.01 -0.02 0.03 -0.00 0.23 0.18 0.25 26 6 -0.11 0.06 -0.06 0.12 -0.06 0.07 0.06 -0.02 0.04 27 6 0.05 -0.03 0.04 -0.05 0.03 -0.04 -0.05 -0.01 0.04 28 6 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.04 -0.01 0.07 29 6 0.07 -0.05 0.03 -0.07 0.04 -0.04 -0.02 -0.02 -0.05 30 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.04 0.05 -0.01 31 6 0.07 -0.01 0.03 -0.05 0.02 -0.03 0.01 0.04 -0.01 32 1 -0.02 0.03 -0.03 -0.00 -0.01 0.00 -0.02 0.03 -0.04 33 1 -0.32 0.20 -0.16 0.30 -0.17 0.17 0.08 0.04 0.10 34 1 -0.26 0.12 -0.16 0.27 -0.14 0.17 0.09 -0.06 0.01 35 1 -0.33 0.19 -0.17 0.32 -0.18 0.18 0.07 0.04 0.15 36 1 -0.04 0.02 -0.03 0.02 -0.01 0.01 -0.06 -0.01 0.02 37 1 -0.02 -0.04 -0.02 -0.06 0.06 -0.01 0.05 -0.06 -0.04 34 35 36 B A B Frequencies -- 857.9629 858.1030 862.4817 Red. masses -- 1.2496 1.2609 4.2997 Frc consts -- 0.5419 0.5470 1.8845 IR Inten -- 0.0904 0.0227 18.7148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.03 -0.13 -0.10 2 6 -0.00 0.00 0.00 0.01 0.02 -0.00 0.03 -0.13 0.10 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.04 0.00 4 6 -0.04 0.02 0.02 -0.05 0.01 0.02 0.04 0.07 0.03 5 6 -0.04 0.02 0.02 -0.05 0.01 0.02 0.06 0.10 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.04 7 6 0.04 -0.02 -0.02 0.04 -0.02 -0.02 -0.06 -0.01 -0.10 8 6 0.04 -0.02 -0.02 0.04 -0.02 -0.02 -0.04 -0.02 -0.05 9 1 -0.28 0.15 0.17 -0.27 0.15 0.17 -0.09 0.01 -0.01 10 1 -0.26 0.14 0.16 -0.27 0.14 0.17 -0.00 0.08 -0.15 11 1 0.01 -0.00 -0.00 0.00 0.01 0.00 0.06 -0.07 -0.01 12 1 0.28 -0.15 -0.16 0.27 -0.16 -0.15 0.06 0.12 -0.13 13 1 0.28 -0.14 -0.16 0.27 -0.14 -0.17 0.02 0.08 0.05 14 1 0.00 -0.00 -0.01 -0.00 0.03 -0.02 0.01 -0.14 0.28 15 8 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 -0.06 0.17 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.18 0.00 17 8 0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.06 -0.17 18 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.06 -0.02 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.14 0.14 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.11 0.06 21 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.26 0.14 -0.16 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.06 0.02 23 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.26 0.14 0.16 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.14 -0.14 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.11 -0.06 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.00 27 6 0.04 -0.02 0.02 -0.04 0.02 -0.02 -0.04 -0.02 0.05 28 6 0.04 -0.02 0.02 -0.04 0.02 -0.02 -0.06 -0.01 0.10 29 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 30 6 -0.04 0.02 -0.02 0.05 -0.01 0.02 0.06 0.10 -0.00 31 6 -0.04 0.02 -0.02 0.05 -0.01 0.02 0.04 0.07 -0.03 32 1 0.28 -0.14 0.16 -0.27 0.14 -0.17 0.02 0.08 -0.05 33 1 0.28 -0.15 0.16 -0.27 0.16 -0.15 0.06 0.12 0.13 34 1 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.06 -0.07 0.01 35 1 -0.26 0.14 -0.16 0.27 -0.14 0.17 -0.00 0.08 0.15 36 1 -0.28 0.15 -0.17 0.27 -0.15 0.17 -0.09 0.01 0.01 37 1 0.00 -0.00 0.01 0.00 -0.03 -0.02 0.01 -0.14 -0.28 37 38 39 A B B Frequencies -- 879.6738 899.7402 927.4846 Red. masses -- 3.6162 2.9687 1.4908 Frc consts -- 1.6487 1.4160 0.7556 IR Inten -- 17.9890 78.3825 4.3248 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.20 0.08 0.02 -0.15 -0.01 0.00 0.02 -0.02 2 6 -0.12 -0.20 0.08 0.02 -0.15 0.01 0.00 0.02 0.02 3 6 0.02 -0.06 0.01 -0.02 -0.03 0.03 -0.01 0.00 0.00 4 6 0.07 0.08 0.05 0.03 0.06 0.04 0.01 -0.01 -0.01 5 6 0.05 0.13 0.01 0.04 0.07 -0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.03 0.03 0.02 -0.04 -0.00 -0.02 0.01 0.01 7 6 -0.04 -0.01 -0.08 -0.03 -0.01 -0.05 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.04 -0.03 0.01 -0.01 0.01 -0.01 -0.01 9 1 -0.15 0.07 0.07 0.09 -0.06 -0.08 -0.09 0.05 0.05 10 1 -0.03 0.05 -0.09 -0.07 0.06 -0.03 0.02 -0.01 -0.01 11 1 0.08 -0.13 -0.08 -0.16 0.04 0.08 0.10 -0.04 -0.05 12 1 0.11 0.13 -0.21 -0.02 0.13 -0.07 0.01 -0.01 0.00 13 1 0.05 0.13 0.06 0.17 0.00 -0.04 -0.09 0.04 0.05 14 1 0.04 -0.42 0.19 0.07 -0.24 0.12 0.00 0.01 0.01 15 8 -0.01 0.08 -0.05 -0.06 0.14 -0.01 0.01 -0.02 -0.00 16 6 -0.00 0.00 -0.00 0.10 -0.07 -0.00 0.07 0.08 -0.00 17 8 0.01 -0.08 -0.05 -0.06 0.14 0.01 0.01 -0.02 0.00 18 6 -0.02 -0.01 0.01 0.02 -0.06 0.04 -0.02 -0.00 0.12 19 1 -0.00 -0.01 0.01 0.03 0.13 -0.14 -0.36 -0.24 0.10 20 1 -0.04 -0.04 0.05 -0.01 0.13 -0.07 0.23 0.14 -0.28 21 1 0.00 0.00 0.01 -0.32 -0.16 0.20 -0.22 -0.21 0.01 22 6 0.02 0.01 0.01 0.02 -0.06 -0.04 -0.02 -0.00 -0.12 23 1 -0.00 -0.00 0.01 -0.32 -0.16 -0.20 -0.22 -0.21 -0.01 24 1 0.00 0.01 0.01 0.03 0.13 0.14 -0.36 -0.24 -0.10 25 1 0.04 0.04 0.05 -0.01 0.13 0.07 0.23 0.14 0.28 26 6 -0.02 0.06 0.01 -0.02 -0.03 -0.03 -0.01 0.00 -0.00 27 6 0.00 0.00 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.01 28 6 0.04 0.01 -0.08 -0.03 -0.01 0.05 -0.00 0.00 0.00 29 6 0.03 0.03 0.03 0.02 -0.04 0.00 -0.02 0.01 -0.01 30 6 -0.05 -0.13 0.01 0.04 0.07 0.00 -0.00 -0.00 -0.00 31 6 -0.07 -0.08 0.05 0.03 0.06 -0.04 0.01 -0.01 0.01 32 1 -0.05 -0.13 0.06 0.17 0.00 0.04 -0.09 0.04 -0.05 33 1 -0.11 -0.13 -0.21 -0.02 0.13 0.07 0.01 -0.01 -0.00 34 1 -0.08 0.13 -0.08 -0.16 0.04 -0.08 0.10 -0.04 0.05 35 1 0.03 -0.05 -0.09 -0.07 0.06 0.03 0.02 -0.01 0.01 36 1 0.15 -0.07 0.07 0.09 -0.06 0.08 -0.09 0.05 -0.05 37 1 -0.04 0.42 0.19 0.07 -0.24 -0.12 0.00 0.01 -0.01 40 41 42 A B A Frequencies -- 929.2698 937.8372 964.9706 Red. masses -- 1.4940 1.5374 2.3018 Frc consts -- 0.7601 0.7967 1.2628 IR Inten -- 1.4444 3.1225 0.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 -0.01 0.02 0.02 -0.02 0.05 -0.11 2 6 -0.04 0.05 0.01 -0.01 0.02 -0.02 0.02 -0.05 -0.11 3 6 -0.03 0.02 0.01 0.05 -0.01 -0.03 -0.03 0.02 -0.00 4 6 0.05 -0.04 -0.04 -0.06 0.02 0.02 0.02 -0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 6 6 -0.05 0.03 0.03 0.05 -0.03 -0.03 -0.02 0.00 0.01 7 6 -0.00 0.01 0.02 0.02 -0.00 0.01 0.02 -0.00 0.03 8 6 0.06 -0.03 -0.03 -0.06 0.03 0.04 0.03 0.01 0.00 9 1 -0.30 0.17 0.19 0.31 -0.17 -0.18 -0.06 0.06 0.05 10 1 0.06 -0.04 -0.02 -0.03 0.01 0.03 -0.02 -0.02 0.05 11 1 0.32 -0.16 -0.19 -0.29 0.16 0.18 0.06 -0.06 -0.07 12 1 0.01 -0.03 0.01 0.01 -0.03 0.01 -0.02 -0.00 -0.00 13 1 -0.31 0.13 0.17 0.28 -0.15 -0.17 -0.08 0.03 0.05 14 1 -0.05 0.06 -0.00 -0.06 0.09 -0.02 0.04 -0.08 -0.12 15 8 0.01 -0.02 -0.00 0.02 -0.02 0.03 -0.02 0.07 0.01 16 6 -0.00 -0.00 -0.03 -0.00 0.04 0.00 0.00 -0.00 0.18 17 8 -0.01 0.02 -0.00 0.02 -0.02 -0.03 0.02 -0.07 0.01 18 6 -0.01 -0.01 -0.00 -0.01 0.01 0.03 0.09 0.09 0.03 19 1 0.02 0.02 -0.00 -0.11 -0.09 0.05 -0.20 -0.13 0.03 20 1 -0.04 -0.02 0.04 0.07 0.02 -0.07 0.35 0.22 -0.37 21 1 -0.00 0.01 0.02 -0.02 -0.04 -0.03 -0.04 -0.09 -0.10 22 6 0.01 0.01 -0.00 -0.01 0.01 -0.03 -0.09 -0.09 0.03 23 1 0.00 -0.01 0.02 -0.02 -0.04 0.03 0.04 0.09 -0.10 24 1 -0.02 -0.02 -0.00 -0.11 -0.09 -0.05 0.20 0.13 0.03 25 1 0.04 0.02 0.04 0.07 0.02 0.07 -0.35 -0.22 -0.37 26 6 0.03 -0.02 0.01 0.05 -0.01 0.03 0.03 -0.02 -0.00 27 6 -0.06 0.03 -0.03 -0.06 0.03 -0.04 -0.03 -0.01 0.00 28 6 0.00 -0.01 0.02 0.02 -0.00 -0.01 -0.02 0.00 0.03 29 6 0.05 -0.03 0.03 0.05 -0.03 0.03 0.02 -0.00 0.01 30 6 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 31 6 -0.05 0.04 -0.04 -0.06 0.02 -0.02 -0.02 0.01 -0.01 32 1 0.31 -0.13 0.17 0.28 -0.15 0.17 0.08 -0.03 0.05 33 1 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.02 0.00 -0.00 34 1 -0.32 0.16 -0.19 -0.29 0.16 -0.18 -0.06 0.06 -0.07 35 1 -0.06 0.04 -0.02 -0.03 0.01 -0.03 0.02 0.02 0.05 36 1 0.30 -0.17 0.19 0.31 -0.17 0.18 0.06 -0.06 0.05 37 1 0.05 -0.06 -0.00 -0.06 0.09 0.02 -0.04 0.08 -0.12 43 44 45 B A A Frequencies -- 987.2820 987.3409 1003.8809 Red. masses -- 1.3790 1.3788 1.3305 Frc consts -- 0.7920 0.7919 0.7900 IR Inten -- 0.0604 0.0745 1.3167 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 -0.02 0.01 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 4 6 -0.05 0.03 0.03 -0.05 0.03 0.03 -0.00 0.00 0.00 5 6 0.05 -0.03 -0.03 0.05 -0.03 -0.03 0.01 -0.00 -0.00 6 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 7 6 -0.05 0.03 0.03 -0.05 0.03 0.03 0.00 -0.00 -0.01 8 6 0.05 -0.03 -0.03 0.05 -0.03 -0.03 -0.00 -0.00 -0.00 9 1 -0.26 0.14 0.16 -0.26 0.14 0.16 0.01 -0.01 -0.00 10 1 0.30 -0.15 -0.18 0.30 -0.15 -0.18 -0.05 0.03 0.02 11 1 -0.04 0.03 0.04 -0.04 0.02 0.03 0.07 -0.03 -0.03 12 1 -0.25 0.13 0.15 -0.25 0.13 0.15 -0.05 0.03 0.04 13 1 0.28 -0.12 -0.17 0.28 -0.12 -0.17 0.02 -0.01 -0.01 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.28 0.27 20 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.05 -0.22 0.06 21 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.37 0.16 -0.28 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.08 -0.08 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.37 -0.16 -0.28 24 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.17 0.28 0.27 25 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 0.22 0.06 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 27 6 0.05 -0.03 0.03 -0.05 0.03 -0.03 0.00 0.00 -0.00 28 6 -0.05 0.03 -0.03 0.05 -0.03 0.03 -0.00 0.00 -0.01 29 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 30 6 0.05 -0.03 0.03 -0.05 0.03 -0.03 -0.01 0.00 -0.00 31 6 -0.05 0.03 -0.03 0.05 -0.03 0.03 0.00 -0.00 0.00 32 1 0.28 -0.12 0.17 -0.28 0.12 -0.17 -0.02 0.01 -0.01 33 1 -0.25 0.13 -0.15 0.25 -0.13 0.15 0.05 -0.03 0.04 34 1 -0.04 0.03 -0.04 0.04 -0.02 0.03 -0.07 0.03 -0.03 35 1 0.30 -0.15 0.18 -0.30 0.15 -0.18 0.05 -0.03 0.02 36 1 -0.26 0.14 -0.16 0.26 -0.14 0.16 -0.01 0.01 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 46 47 48 A B B Frequencies -- 1005.5645 1005.6461 1018.5355 Red. masses -- 1.3118 1.3360 5.6875 Frc consts -- 0.7815 0.7961 3.4764 IR Inten -- 0.6394 0.5629 5.9011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.00 -0.01 0.02 0.01 -0.08 0.14 2 6 0.02 -0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.08 -0.14 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.00 4 6 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.10 -0.03 -0.19 5 6 0.05 -0.03 -0.03 0.05 -0.03 -0.03 -0.02 0.01 -0.00 6 6 -0.05 0.03 0.04 -0.05 0.02 0.04 0.01 -0.18 0.16 7 6 0.04 -0.02 -0.03 0.05 -0.02 -0.02 0.00 0.01 0.03 8 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.14 0.20 0.01 9 1 0.11 -0.06 -0.07 0.12 -0.05 -0.07 0.03 0.28 0.04 10 1 -0.25 0.14 0.15 -0.25 0.14 0.16 0.09 -0.02 -0.01 11 1 0.32 -0.17 -0.18 0.32 -0.18 -0.18 -0.09 -0.18 0.19 12 1 -0.30 0.16 0.17 -0.31 0.15 0.17 0.05 -0.03 -0.11 13 1 0.16 -0.07 -0.10 0.16 -0.07 -0.11 -0.24 0.01 -0.12 14 1 0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.05 -0.00 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.10 16 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 0.06 -0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 0.02 -0.10 18 6 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 19 1 0.04 0.06 -0.05 0.00 0.01 -0.01 0.01 0.05 -0.06 20 1 -0.03 0.03 0.01 -0.00 0.01 -0.00 -0.03 0.05 0.00 21 1 -0.06 -0.02 0.06 -0.01 -0.00 0.01 -0.09 -0.03 0.07 22 6 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 23 1 0.06 0.02 0.06 -0.01 -0.00 -0.01 -0.09 -0.03 -0.07 24 1 -0.04 -0.06 -0.05 0.00 0.01 0.01 0.01 0.05 0.06 25 1 0.03 -0.03 0.01 -0.00 0.01 0.00 -0.03 0.05 -0.00 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 27 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.14 0.20 -0.01 28 6 -0.04 0.02 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.03 29 6 0.05 -0.03 0.04 -0.05 0.02 -0.04 0.01 -0.18 -0.16 30 6 -0.05 0.03 -0.03 0.05 -0.03 0.03 -0.02 0.01 0.00 31 6 0.02 -0.01 0.01 -0.03 0.01 -0.01 -0.10 -0.03 0.19 32 1 -0.16 0.07 -0.10 0.16 -0.07 0.11 -0.24 0.01 0.12 33 1 0.30 -0.16 0.17 -0.31 0.15 -0.17 0.05 -0.03 0.11 34 1 -0.32 0.17 -0.18 0.32 -0.18 0.18 -0.09 -0.18 -0.19 35 1 0.25 -0.14 0.15 -0.25 0.14 -0.16 0.09 -0.02 0.01 36 1 -0.11 0.06 -0.07 0.12 -0.05 0.07 0.03 0.28 -0.04 37 1 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.05 -0.00 0.11 49 50 51 A B A Frequencies -- 1019.2052 1023.2609 1044.1729 Red. masses -- 6.2418 6.0828 2.8418 Frc consts -- 3.8202 3.7526 1.8255 IR Inten -- 0.3925 30.5004 28.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.00 -0.09 0.29 0.12 -0.00 -0.03 2 6 -0.05 -0.01 0.02 -0.00 -0.09 -0.29 -0.12 0.00 -0.03 3 6 0.01 -0.01 -0.01 -0.05 0.06 -0.03 0.02 0.01 -0.05 4 6 -0.15 -0.03 -0.22 0.10 0.02 0.11 0.04 0.06 0.04 5 6 0.00 0.02 -0.00 -0.05 -0.06 -0.02 -0.08 -0.09 -0.06 6 6 0.01 -0.21 0.20 -0.01 0.08 -0.09 -0.00 -0.06 0.04 7 6 -0.01 -0.00 -0.01 0.06 0.02 0.11 0.10 0.05 0.11 8 6 0.14 0.24 0.03 -0.04 -0.11 -0.04 -0.05 -0.00 -0.05 9 1 0.18 0.23 0.01 -0.21 -0.00 -0.05 -0.07 0.05 -0.30 10 1 0.01 0.02 -0.01 0.11 -0.03 0.08 0.16 0.25 0.05 11 1 -0.01 -0.22 0.21 -0.09 0.04 -0.12 -0.04 -0.09 0.02 12 1 0.00 0.02 -0.05 -0.02 -0.06 -0.09 -0.18 -0.00 -0.30 13 1 -0.16 -0.04 -0.23 -0.00 0.08 0.17 0.15 0.23 -0.06 14 1 -0.04 -0.02 0.00 -0.09 0.03 -0.23 -0.12 -0.01 0.01 15 8 0.01 -0.01 -0.00 0.04 0.03 0.18 0.02 -0.01 0.04 16 6 0.00 -0.00 -0.00 -0.06 0.10 -0.00 -0.00 -0.00 -0.02 17 8 -0.01 0.01 -0.00 0.04 0.03 -0.18 -0.02 0.01 0.04 18 6 -0.01 0.00 -0.00 0.02 -0.03 0.01 -0.01 0.00 -0.00 19 1 -0.00 -0.01 0.01 0.03 0.10 -0.10 -0.00 -0.01 0.02 20 1 -0.00 -0.02 0.01 -0.05 0.10 -0.01 -0.01 -0.02 0.02 21 1 0.02 0.01 -0.01 -0.15 -0.05 0.13 0.03 0.02 -0.02 22 6 0.01 -0.00 -0.00 0.02 -0.03 -0.01 0.01 -0.00 -0.00 23 1 -0.02 -0.01 -0.01 -0.15 -0.05 -0.13 -0.03 -0.02 -0.02 24 1 0.00 0.01 0.01 0.03 0.10 0.10 0.00 0.01 0.02 25 1 0.00 0.02 0.01 -0.05 0.10 0.01 0.01 0.02 0.02 26 6 -0.01 0.01 -0.01 -0.05 0.06 0.03 -0.02 -0.01 -0.05 27 6 -0.14 -0.24 0.03 -0.04 -0.11 0.04 0.05 0.00 -0.05 28 6 0.01 0.00 -0.01 0.06 0.02 -0.11 -0.10 -0.05 0.11 29 6 -0.01 0.21 0.20 -0.01 0.08 0.09 0.00 0.06 0.04 30 6 -0.00 -0.02 -0.00 -0.05 -0.06 0.02 0.08 0.09 -0.06 31 6 0.15 0.03 -0.22 0.10 0.02 -0.11 -0.04 -0.06 0.04 32 1 0.16 0.04 -0.23 -0.00 0.08 -0.17 -0.15 -0.23 -0.06 33 1 -0.00 -0.02 -0.05 -0.02 -0.06 0.09 0.18 0.00 -0.30 34 1 0.01 0.22 0.21 -0.09 0.04 0.12 0.04 0.09 0.02 35 1 -0.01 -0.02 -0.01 0.11 -0.03 -0.08 -0.16 -0.25 0.05 36 1 -0.18 -0.23 0.01 -0.21 -0.00 0.05 0.07 -0.05 -0.30 37 1 0.04 0.02 0.00 -0.09 0.03 0.23 0.12 0.01 0.01 52 53 54 B A A Frequencies -- 1049.3883 1054.9025 1065.1833 Red. masses -- 2.1331 3.3043 3.3893 Frc consts -- 1.3840 2.1665 2.2657 IR Inten -- 4.0865 105.7051 255.7957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.25 -0.10 0.05 0.08 0.06 -0.16 2 6 0.00 0.00 0.06 -0.25 0.10 0.05 -0.08 -0.06 -0.16 3 6 0.01 -0.00 -0.00 0.05 -0.01 -0.05 -0.01 0.01 -0.06 4 6 0.04 0.06 0.01 -0.03 -0.02 0.02 -0.01 -0.03 0.04 5 6 -0.08 -0.08 -0.06 0.03 0.02 0.02 0.04 0.04 0.02 6 6 0.01 -0.06 0.06 -0.01 0.04 -0.04 -0.03 0.01 -0.06 7 6 0.07 0.06 0.07 -0.02 -0.03 -0.01 -0.00 -0.04 0.03 8 6 -0.04 -0.01 -0.05 -0.01 0.02 0.03 0.04 0.05 0.01 9 1 -0.11 0.06 -0.25 0.16 -0.09 0.04 0.05 0.05 0.02 10 1 0.16 0.32 -0.02 -0.09 -0.16 0.06 -0.07 -0.28 0.12 11 1 0.01 -0.05 0.09 -0.02 0.01 -0.07 -0.15 -0.09 -0.16 12 1 -0.16 -0.00 -0.30 0.04 0.01 0.15 0.05 0.03 0.08 13 1 0.10 0.31 -0.08 0.06 -0.23 -0.00 -0.04 -0.31 0.11 14 1 0.03 -0.04 0.07 -0.30 0.17 0.01 -0.08 -0.05 -0.08 15 8 -0.01 -0.00 -0.03 0.02 -0.05 -0.07 0.03 0.03 0.18 16 6 0.01 -0.02 0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.07 17 8 -0.01 -0.00 0.03 -0.02 0.05 -0.07 -0.03 -0.03 0.18 18 6 -0.00 0.00 -0.00 0.02 0.04 0.04 -0.02 -0.03 -0.05 19 1 -0.00 -0.01 0.01 -0.15 -0.11 0.05 0.13 0.07 -0.03 20 1 0.01 -0.02 0.00 0.18 0.09 -0.18 -0.16 -0.11 0.18 21 1 0.02 0.01 -0.02 -0.03 -0.06 -0.06 0.08 0.08 0.01 22 6 -0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.03 -0.05 23 1 0.02 0.01 0.02 0.03 0.06 -0.06 -0.08 -0.08 0.01 24 1 -0.00 -0.01 -0.01 0.15 0.11 0.05 -0.13 -0.07 -0.03 25 1 0.01 -0.02 -0.00 -0.18 -0.09 -0.18 0.16 0.11 0.18 26 6 0.01 -0.00 0.00 -0.05 0.01 -0.05 0.01 -0.01 -0.06 27 6 -0.04 -0.01 0.05 0.01 -0.02 0.03 -0.04 -0.05 0.01 28 6 0.07 0.06 -0.07 0.02 0.03 -0.01 0.00 0.04 0.03 29 6 0.01 -0.06 -0.06 0.01 -0.04 -0.04 0.03 -0.01 -0.06 30 6 -0.08 -0.08 0.06 -0.03 -0.02 0.02 -0.04 -0.04 0.02 31 6 0.04 0.06 -0.01 0.03 0.02 0.02 0.01 0.03 0.04 32 1 0.10 0.31 0.08 -0.06 0.23 -0.00 0.04 0.31 0.11 33 1 -0.16 -0.00 0.30 -0.04 -0.01 0.15 -0.05 -0.03 0.08 34 1 0.01 -0.05 -0.09 0.02 -0.01 -0.07 0.15 0.09 -0.16 35 1 0.16 0.32 0.02 0.09 0.16 0.06 0.07 0.28 0.12 36 1 -0.11 0.06 0.25 -0.16 0.09 0.04 -0.05 -0.05 0.02 37 1 0.03 -0.04 -0.07 0.30 -0.17 0.01 0.08 0.05 -0.08 55 56 57 B A B Frequencies -- 1100.0213 1110.0241 1179.9823 Red. masses -- 1.6195 1.7784 1.1608 Frc consts -- 1.1546 1.2911 0.9523 IR Inten -- 13.1355 20.3033 1.3180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.07 0.03 -0.06 -0.01 -0.00 0.01 2 6 0.00 -0.02 -0.02 -0.07 -0.03 -0.06 -0.01 -0.00 -0.01 3 6 0.02 0.02 0.03 0.03 0.02 0.00 -0.00 -0.00 -0.00 4 6 -0.02 0.03 -0.07 -0.02 0.04 -0.07 0.00 0.01 -0.00 5 6 -0.02 -0.05 0.01 -0.02 -0.05 0.01 0.01 -0.01 0.03 6 6 0.04 0.04 0.03 0.04 0.04 0.03 -0.03 -0.03 -0.03 7 6 -0.03 0.01 -0.06 -0.03 0.00 -0.05 0.01 0.03 -0.01 8 6 -0.02 -0.07 0.04 -0.01 -0.06 0.05 0.01 -0.00 0.01 9 1 0.07 -0.17 0.27 0.10 -0.18 0.29 0.05 -0.04 0.11 10 1 0.01 0.15 -0.12 0.00 0.11 -0.09 0.09 0.30 -0.11 11 1 0.25 0.22 0.22 0.23 0.22 0.20 -0.29 -0.26 -0.25 12 1 0.04 -0.11 0.15 0.05 -0.12 0.18 0.12 -0.12 0.31 13 1 0.03 0.31 -0.15 0.05 0.29 -0.16 0.04 0.14 -0.05 14 1 -0.06 0.06 -0.05 -0.06 -0.04 -0.07 0.02 -0.04 -0.02 15 8 0.00 0.01 0.01 0.01 0.02 0.05 -0.00 0.01 0.01 16 6 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.00 17 8 0.00 0.01 -0.01 -0.01 -0.02 0.05 -0.00 0.01 -0.01 18 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 19 1 0.02 0.03 -0.04 0.02 0.01 -0.00 -0.02 -0.04 0.04 20 1 -0.02 0.03 0.00 -0.02 -0.02 0.03 0.02 -0.03 0.00 21 1 -0.04 -0.01 0.04 0.01 0.01 -0.00 0.04 0.01 -0.04 22 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 23 1 -0.04 -0.01 -0.04 -0.01 -0.01 -0.00 0.04 0.01 0.04 24 1 0.02 0.03 0.04 -0.02 -0.01 -0.00 -0.02 -0.04 -0.04 25 1 -0.02 0.03 -0.00 0.02 0.02 0.03 0.02 -0.03 -0.00 26 6 0.02 0.02 -0.03 -0.03 -0.02 0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.07 -0.04 0.01 0.06 0.05 0.01 -0.00 -0.01 28 6 -0.03 0.01 0.06 0.03 -0.00 -0.05 0.01 0.03 0.01 29 6 0.04 0.04 -0.03 -0.04 -0.04 0.03 -0.03 -0.03 0.03 30 6 -0.02 -0.05 -0.01 0.02 0.05 0.01 0.01 -0.01 -0.03 31 6 -0.02 0.03 0.07 0.02 -0.04 -0.07 0.00 0.01 0.00 32 1 0.03 0.31 0.15 -0.05 -0.29 -0.16 0.04 0.14 0.05 33 1 0.04 -0.11 -0.15 -0.05 0.12 0.18 0.12 -0.12 -0.31 34 1 0.25 0.22 -0.22 -0.23 -0.22 0.20 -0.29 -0.26 0.25 35 1 0.01 0.15 0.12 -0.00 -0.11 -0.09 0.09 0.30 0.11 36 1 0.07 -0.17 -0.27 -0.10 0.18 0.29 0.05 -0.04 -0.11 37 1 -0.06 0.06 0.05 0.06 0.04 -0.07 0.02 -0.04 0.02 58 59 60 A B B Frequencies -- 1180.2077 1183.6865 1199.3415 Red. masses -- 1.1326 2.1612 1.1389 Frc consts -- 0.9295 1.7841 0.9652 IR Inten -- 0.4203 65.7752 0.2520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 0.03 -0.05 -0.00 0.01 0.00 2 6 0.00 0.00 -0.00 0.02 0.03 0.05 -0.00 0.01 -0.00 3 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 4 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.01 5 6 0.01 -0.01 0.03 0.01 0.01 0.01 0.01 -0.01 0.03 6 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 7 6 0.01 0.03 -0.01 0.00 0.01 -0.00 -0.01 -0.03 0.01 8 6 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.04 9 1 0.04 -0.03 0.09 -0.02 0.02 -0.07 -0.12 0.13 -0.32 10 1 0.09 0.30 -0.11 0.02 0.07 -0.03 -0.10 -0.32 0.12 11 1 -0.30 -0.27 -0.26 -0.12 -0.11 -0.10 0.01 0.01 0.01 12 1 0.12 -0.12 0.31 0.04 -0.03 0.09 0.11 -0.10 0.27 13 1 0.04 0.13 -0.04 0.01 0.01 -0.00 0.09 0.33 -0.11 14 1 -0.00 0.01 0.00 -0.10 0.17 0.13 0.01 -0.01 -0.02 15 8 0.00 -0.00 0.00 0.01 -0.05 -0.04 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.15 0.18 0.00 0.00 -0.01 -0.00 17 8 -0.00 0.00 0.00 0.01 -0.05 0.04 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.08 -0.09 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.12 0.22 -0.26 -0.01 -0.01 0.01 20 1 0.00 0.00 -0.00 -0.12 0.23 -0.02 0.01 -0.01 -0.00 21 1 -0.00 -0.00 -0.00 -0.25 -0.09 0.25 0.01 0.00 -0.01 22 6 -0.00 -0.00 0.00 0.08 -0.09 0.00 -0.00 0.00 -0.00 23 1 0.00 0.00 -0.00 -0.25 -0.09 -0.25 0.01 0.00 0.01 24 1 0.00 0.00 0.00 0.12 0.22 0.26 -0.01 -0.01 -0.01 25 1 -0.00 -0.00 -0.00 -0.12 0.23 0.02 0.01 -0.01 0.00 26 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 27 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.02 0.04 28 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 29 6 0.03 0.03 -0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.00 30 6 -0.01 0.01 0.03 0.01 0.01 -0.01 0.01 -0.01 -0.03 31 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 32 1 -0.04 -0.13 -0.04 0.01 0.01 0.00 0.09 0.33 0.11 33 1 -0.12 0.12 0.31 0.04 -0.03 -0.09 0.11 -0.10 -0.27 34 1 0.30 0.27 -0.26 -0.12 -0.11 0.10 0.01 0.01 -0.01 35 1 -0.09 -0.30 -0.11 0.02 0.07 0.03 -0.10 -0.32 -0.12 36 1 -0.04 0.03 0.09 -0.02 0.02 0.07 -0.12 0.13 0.32 37 1 0.00 -0.01 0.00 -0.10 0.17 -0.13 0.01 -0.01 0.02 61 62 63 A B A Frequencies -- 1199.5207 1223.6102 1225.9588 Red. masses -- 1.1435 2.1756 2.8749 Frc consts -- 0.9694 1.9192 2.5458 IR Inten -- 3.1511 3.3209 132.7055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.03 0.04 0.05 0.02 -0.05 -0.08 2 6 0.00 0.01 -0.00 0.03 0.04 -0.05 -0.02 0.05 -0.08 3 6 -0.00 -0.02 0.01 0.02 -0.10 0.15 0.02 -0.14 0.16 4 6 0.01 0.03 -0.01 -0.01 -0.05 0.02 -0.01 -0.05 0.02 5 6 0.02 -0.00 0.03 0.02 0.06 -0.02 0.02 0.07 -0.03 6 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 7 6 -0.01 -0.03 0.01 -0.03 0.00 -0.05 -0.03 0.01 -0.06 8 6 -0.01 0.02 -0.04 -0.01 -0.02 -0.00 -0.00 -0.02 0.02 9 1 -0.13 0.13 -0.33 -0.11 0.07 -0.25 -0.09 0.06 -0.22 10 1 -0.10 -0.32 0.11 0.03 0.19 -0.12 0.03 0.22 -0.14 11 1 0.00 0.00 0.01 -0.04 -0.05 -0.03 -0.01 -0.02 -0.00 12 1 0.11 -0.10 0.27 -0.02 0.10 -0.13 -0.04 0.14 -0.21 13 1 0.09 0.33 -0.11 0.02 0.05 -0.01 0.03 0.08 -0.02 14 1 0.00 0.01 -0.01 -0.18 0.36 -0.32 -0.15 0.26 -0.26 15 8 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.05 16 6 0.00 -0.00 -0.02 -0.04 -0.07 -0.00 -0.00 -0.00 -0.14 17 8 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.05 18 6 0.00 0.00 0.01 0.01 0.02 0.01 0.01 0.01 0.05 19 1 -0.02 -0.01 0.00 -0.03 -0.01 0.01 -0.14 -0.06 0.00 20 1 0.01 0.01 -0.01 0.08 0.02 -0.07 0.08 0.05 -0.07 21 1 -0.01 -0.01 -0.00 0.04 -0.01 -0.06 -0.09 -0.11 -0.02 22 6 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.05 23 1 0.01 0.01 -0.00 0.04 -0.01 0.06 0.09 0.11 -0.02 24 1 0.02 0.01 0.00 -0.03 -0.01 -0.01 0.14 0.06 0.00 25 1 -0.01 -0.01 -0.01 0.08 0.02 0.07 -0.08 -0.05 -0.07 26 6 0.00 0.02 0.01 0.02 -0.10 -0.15 -0.02 0.14 0.16 27 6 0.01 -0.02 -0.04 -0.01 -0.02 0.00 0.00 0.02 0.02 28 6 0.01 0.03 0.01 -0.03 0.00 0.05 0.03 -0.01 -0.06 29 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 30 6 -0.02 0.00 0.03 0.02 0.06 0.02 -0.02 -0.07 -0.03 31 6 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 0.01 0.05 0.02 32 1 -0.09 -0.33 -0.11 0.02 0.05 0.01 -0.03 -0.08 -0.02 33 1 -0.11 0.10 0.27 -0.02 0.10 0.13 0.04 -0.14 -0.21 34 1 -0.00 -0.00 0.01 -0.04 -0.05 0.03 0.01 0.02 -0.00 35 1 0.10 0.32 0.11 0.03 0.19 0.12 -0.03 -0.22 -0.14 36 1 0.13 -0.13 -0.33 -0.11 0.07 0.25 0.09 -0.06 -0.22 37 1 -0.00 -0.01 -0.01 -0.18 0.36 0.32 0.15 -0.26 -0.26 64 65 66 B A B Frequencies -- 1239.5445 1241.4763 1274.1358 Red. masses -- 2.9958 2.4345 1.7200 Frc consts -- 2.7120 2.2107 1.6452 IR Inten -- 46.1092 209.1336 32.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.03 -0.02 -0.02 0.09 -0.08 -0.03 2 6 0.02 0.00 -0.01 -0.03 0.02 -0.02 0.09 -0.08 0.03 3 6 0.01 -0.00 0.04 0.02 -0.03 0.06 0.01 0.09 -0.01 4 6 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.01 -0.01 5 6 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.02 -0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 7 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.02 8 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.04 9 1 -0.04 0.03 -0.08 -0.06 0.03 -0.14 -0.02 0.01 0.00 10 1 0.01 0.04 -0.03 0.01 0.07 -0.05 0.01 -0.01 0.02 11 1 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 -0.03 12 1 0.00 0.01 -0.00 0.00 0.02 -0.01 0.03 -0.08 0.13 13 1 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.12 0.04 14 1 -0.12 0.19 -0.07 -0.07 0.13 -0.35 -0.38 0.45 0.26 15 8 -0.03 -0.02 -0.01 0.01 0.01 -0.03 -0.03 0.02 -0.01 16 6 0.30 0.22 -0.00 0.00 0.00 0.30 0.00 -0.07 -0.00 17 8 -0.03 -0.02 0.01 -0.01 -0.01 -0.03 -0.03 0.02 0.01 18 6 -0.09 -0.07 -0.03 -0.02 -0.02 -0.10 -0.00 0.02 0.00 19 1 0.09 -0.09 0.15 0.31 0.13 0.01 -0.01 -0.02 0.03 20 1 -0.30 -0.23 0.34 -0.15 -0.09 0.13 0.06 -0.02 -0.04 21 1 -0.04 0.10 0.17 0.20 0.24 0.05 0.04 -0.00 -0.06 22 6 -0.09 -0.07 0.03 0.02 0.02 -0.10 -0.00 0.02 -0.00 23 1 -0.04 0.10 -0.17 -0.20 -0.24 0.05 0.04 -0.00 0.06 24 1 0.09 -0.09 -0.15 -0.31 -0.13 0.01 -0.01 -0.02 -0.03 25 1 -0.30 -0.23 -0.34 0.15 0.09 0.13 0.06 -0.02 0.04 26 6 0.01 -0.00 -0.04 -0.02 0.03 0.06 0.01 0.09 0.01 27 6 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 0.04 28 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 -0.02 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 30 6 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 31 6 -0.01 -0.02 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.01 32 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 -0.12 -0.04 33 1 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.03 -0.08 -0.13 34 1 -0.02 -0.02 0.02 0.02 0.02 -0.01 -0.03 -0.02 0.03 35 1 0.01 0.04 0.03 -0.01 -0.07 -0.05 0.01 -0.01 -0.02 36 1 -0.04 0.03 0.08 0.06 -0.03 -0.14 -0.02 0.01 -0.00 37 1 -0.12 0.19 0.07 0.07 -0.13 -0.35 -0.38 0.45 -0.26 67 68 69 A B A Frequencies -- 1314.1029 1316.7928 1348.1554 Red. masses -- 3.3507 2.5035 1.3490 Frc consts -- 3.4092 2.5576 1.4445 IR Inten -- 0.0005 2.9734 1.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.06 0.05 0.04 0.07 -0.02 0.05 -0.04 2 6 -0.02 -0.07 0.06 0.05 0.04 -0.07 0.02 -0.05 -0.04 3 6 0.12 0.15 0.07 -0.10 -0.11 -0.05 0.01 0.01 0.02 4 6 -0.03 -0.08 0.01 0.02 0.06 -0.01 -0.01 -0.04 0.02 5 6 -0.05 0.01 -0.10 0.04 -0.01 0.08 -0.01 0.02 -0.03 6 6 0.06 0.05 0.05 -0.05 -0.04 -0.04 0.03 0.02 0.03 7 6 -0.03 -0.10 0.04 0.03 0.08 -0.03 -0.01 -0.03 0.01 8 6 -0.05 0.02 -0.10 0.04 -0.01 0.08 -0.01 0.02 -0.04 9 1 -0.05 0.01 -0.09 0.03 -0.01 0.08 0.03 -0.03 0.10 10 1 0.06 0.19 -0.07 -0.05 -0.16 0.06 0.00 0.01 -0.00 11 1 -0.07 -0.06 -0.06 0.05 0.04 0.04 -0.05 -0.04 -0.04 12 1 0.09 -0.13 0.27 -0.07 0.11 -0.22 0.00 0.00 0.00 13 1 -0.07 -0.19 0.05 0.06 0.16 -0.04 0.03 0.12 -0.03 14 1 0.09 -0.11 -0.39 -0.20 0.26 0.42 -0.35 0.32 0.47 15 8 0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 16 6 0.00 0.00 -0.07 0.02 -0.02 0.00 0.00 -0.00 0.03 17 8 -0.01 -0.02 0.01 -0.02 -0.02 0.01 0.02 0.01 -0.01 18 6 0.01 0.00 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.01 19 1 -0.07 -0.03 -0.01 -0.00 -0.02 0.02 0.02 0.00 0.01 20 1 0.02 0.01 -0.00 0.01 -0.02 0.01 -0.01 -0.01 0.01 21 1 -0.05 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 22 6 -0.01 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.01 23 1 0.05 0.06 -0.01 0.01 0.00 0.01 -0.00 -0.02 0.01 24 1 0.07 0.03 -0.01 -0.00 -0.02 -0.02 -0.02 -0.00 0.01 25 1 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.01 0.01 0.01 26 6 -0.12 -0.15 0.07 -0.10 -0.11 0.05 -0.01 -0.01 0.02 27 6 0.05 -0.02 -0.10 0.04 -0.01 -0.08 0.01 -0.02 -0.04 28 6 0.03 0.10 0.04 0.03 0.08 0.03 0.01 0.03 0.01 29 6 -0.06 -0.05 0.05 -0.05 -0.04 0.04 -0.03 -0.02 0.03 30 6 0.05 -0.01 -0.10 0.04 -0.01 -0.08 0.01 -0.02 -0.03 31 6 0.03 0.08 0.01 0.02 0.06 0.01 0.01 0.04 0.02 32 1 0.07 0.19 0.05 0.06 0.16 0.04 -0.03 -0.12 -0.03 33 1 -0.09 0.13 0.27 -0.07 0.11 0.22 -0.00 -0.00 0.00 34 1 0.07 0.06 -0.06 0.05 0.04 -0.04 0.05 0.04 -0.04 35 1 -0.06 -0.19 -0.07 -0.05 -0.16 -0.06 -0.00 -0.01 -0.00 36 1 0.05 -0.01 -0.09 0.03 -0.01 -0.08 -0.03 0.03 0.10 37 1 -0.09 0.11 -0.39 -0.20 0.26 -0.42 0.35 -0.32 0.47 70 71 72 B A B Frequencies -- 1351.7080 1353.4705 1395.6714 Red. masses -- 1.7617 1.5343 1.4005 Frc consts -- 1.8964 1.6560 1.6074 IR Inten -- 5.5374 0.0528 4.4417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.01 -0.07 -0.01 -0.02 0.04 0.08 2 6 0.00 0.03 -0.04 -0.01 0.07 -0.01 -0.02 0.04 -0.08 3 6 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 0.03 0.00 0.04 4 6 -0.02 -0.09 0.05 -0.01 -0.07 0.04 0.00 -0.00 0.01 5 6 -0.01 0.03 -0.04 0.00 0.02 -0.02 -0.01 0.02 -0.04 6 6 0.06 0.05 0.05 0.04 0.04 0.04 -0.00 -0.00 -0.00 7 6 -0.01 -0.04 0.02 -0.00 -0.02 0.01 -0.02 -0.04 0.01 8 6 -0.02 0.05 -0.07 -0.01 0.04 -0.05 0.01 0.00 0.02 9 1 0.14 -0.11 0.34 0.14 -0.11 0.31 -0.06 0.08 -0.17 10 1 -0.03 -0.10 0.04 -0.03 -0.12 0.05 0.06 0.20 -0.08 11 1 -0.14 -0.12 -0.12 -0.12 -0.11 -0.11 0.09 0.08 0.08 12 1 -0.04 0.07 -0.14 -0.05 0.08 -0.16 0.07 -0.06 0.16 13 1 0.12 0.38 -0.11 0.11 0.34 -0.11 -0.02 -0.10 0.04 14 1 0.00 -0.02 0.23 0.24 -0.24 -0.04 0.05 -0.16 0.51 15 8 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 16 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 17 8 -0.00 -0.01 0.00 -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 0.02 0.02 -0.02 19 1 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.06 -0.10 0.04 20 1 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.06 0.10 21 1 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.11 -0.04 0.02 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.02 23 1 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.11 -0.04 -0.02 24 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.06 -0.10 -0.04 25 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.06 -0.10 26 6 -0.01 -0.02 -0.00 0.02 0.03 -0.01 0.03 0.00 -0.04 27 6 -0.02 0.05 0.07 0.01 -0.04 -0.05 0.01 0.00 -0.02 28 6 -0.01 -0.04 -0.02 0.00 0.02 0.01 -0.02 -0.04 -0.01 29 6 0.06 0.05 -0.05 -0.04 -0.04 0.04 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.04 -0.00 -0.02 -0.02 -0.01 0.02 0.04 31 6 -0.02 -0.09 -0.05 0.01 0.07 0.04 0.00 -0.00 -0.01 32 1 0.12 0.38 0.11 -0.11 -0.34 -0.11 -0.02 -0.10 -0.04 33 1 -0.04 0.07 0.14 0.05 -0.08 -0.16 0.07 -0.06 -0.16 34 1 -0.14 -0.12 0.12 0.12 0.11 -0.11 0.09 0.08 -0.08 35 1 -0.03 -0.10 -0.04 0.03 0.12 0.05 0.06 0.20 0.08 36 1 0.14 -0.11 -0.34 -0.14 0.11 0.31 -0.06 0.08 0.17 37 1 0.00 -0.02 -0.23 -0.24 0.24 -0.04 0.05 -0.16 -0.51 73 74 75 A B A Frequencies -- 1399.9933 1402.8736 1413.3137 Red. masses -- 1.4186 1.3432 1.2579 Frc consts -- 1.6382 1.5575 1.4804 IR Inten -- 4.1212 42.0649 19.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.07 -0.01 0.01 0.03 -0.00 0.01 0.01 2 6 -0.02 0.08 -0.07 -0.01 0.01 -0.03 0.00 -0.01 0.01 3 6 0.03 -0.01 0.03 0.01 -0.00 0.01 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.01 0.02 -0.04 -0.00 0.01 -0.01 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 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.05 0.07 -0.16 -0.01 0.02 -0.04 0.00 -0.00 0.01 10 1 0.06 0.19 -0.08 0.02 0.06 -0.02 -0.00 -0.01 0.00 11 1 0.09 0.08 0.08 0.03 0.02 0.02 -0.00 -0.00 -0.00 12 1 0.06 -0.05 0.14 0.02 -0.01 0.04 -0.00 0.00 -0.00 13 1 -0.02 -0.10 0.04 -0.00 -0.02 0.01 -0.00 -0.00 0.00 14 1 0.22 -0.31 0.44 0.02 -0.05 0.15 -0.03 0.04 -0.02 15 8 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.03 0.04 0.03 0.00 -0.00 0.00 -0.02 17 8 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 18 6 -0.01 -0.01 -0.00 -0.08 -0.06 0.05 -0.06 -0.05 0.07 19 1 0.04 0.03 -0.00 0.20 0.31 -0.12 0.14 0.35 -0.19 20 1 0.01 0.02 -0.03 0.13 0.13 -0.31 0.14 0.13 -0.30 21 1 0.05 0.04 0.00 0.37 0.11 -0.13 0.37 0.04 -0.21 22 6 0.01 0.01 -0.00 -0.08 -0.06 -0.05 0.06 0.05 0.07 23 1 -0.05 -0.04 0.00 0.37 0.11 0.13 -0.37 -0.04 -0.21 24 1 -0.04 -0.03 -0.00 0.20 0.31 0.12 -0.14 -0.35 -0.19 25 1 -0.01 -0.02 -0.03 0.13 0.13 0.31 -0.14 -0.13 -0.30 26 6 -0.03 0.01 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 27 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.02 0.04 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.01 -0.02 -0.04 -0.00 0.01 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.10 0.04 -0.00 -0.02 -0.01 0.00 0.00 0.00 33 1 -0.06 0.05 0.14 0.02 -0.01 -0.04 0.00 -0.00 -0.00 34 1 -0.09 -0.08 0.08 0.03 0.02 -0.02 0.00 0.00 -0.00 35 1 -0.06 -0.19 -0.08 0.02 0.06 0.02 0.00 0.01 0.00 36 1 0.05 -0.07 -0.16 -0.01 0.02 0.04 -0.00 0.00 0.01 37 1 -0.22 0.31 0.44 0.02 -0.05 -0.15 0.03 -0.04 -0.02 76 77 78 A B A Frequencies -- 1469.7513 1476.1578 1488.3489 Red. masses -- 1.0443 1.0521 2.0872 Frc consts -- 1.3291 1.3507 2.7242 IR Inten -- 0.1265 2.4978 8.9461 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 -0.02 0.00 0.03 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.03 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.06 -0.06 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.06 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 -0.06 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.05 -0.05 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.06 0.07 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.06 -0.02 9 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.09 0.01 0.14 10 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.11 0.26 -0.04 11 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.27 0.25 0.24 12 1 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.12 -0.04 0.23 13 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.14 0.01 14 1 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.05 0.12 -0.18 15 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.03 -0.02 0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.03 -0.03 -0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 19 1 -0.30 -0.16 -0.11 0.25 -0.18 0.34 -0.04 0.01 -0.04 20 1 -0.29 0.41 0.03 0.13 0.09 -0.25 -0.02 -0.01 0.04 21 1 0.24 0.21 0.12 -0.07 0.25 0.37 -0.00 -0.03 -0.04 22 6 -0.03 0.03 -0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 23 1 -0.24 -0.21 0.12 -0.07 0.25 -0.37 0.00 0.03 -0.04 24 1 0.30 0.16 -0.11 0.25 -0.18 -0.34 0.04 -0.01 -0.04 25 1 0.29 -0.41 0.03 0.13 0.09 0.25 0.02 0.01 0.04 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.07 0.06 -0.06 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 -0.02 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.06 0.07 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.05 -0.05 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.06 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.06 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.14 0.01 33 1 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.12 0.04 0.23 34 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.27 -0.25 0.24 35 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.11 -0.26 -0.04 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 -0.01 0.14 37 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 -0.12 -0.18 79 80 81 B A B Frequencies -- 1488.4643 1490.6547 1491.5163 Red. masses -- 1.8111 1.0718 1.1387 Frc consts -- 2.3641 1.4033 1.4924 IR Inten -- 8.4697 0.0013 8.7301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.00 0.01 2 6 0.02 -0.00 0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.01 3 6 -0.06 -0.05 -0.05 -0.00 -0.00 -0.00 0.02 0.02 0.02 4 6 0.02 -0.02 0.05 0.00 -0.00 0.00 -0.01 0.01 -0.02 5 6 0.00 0.06 -0.05 -0.00 0.00 -0.00 -0.00 -0.02 0.02 6 6 -0.05 -0.04 -0.05 -0.00 -0.00 -0.00 0.02 0.02 0.02 7 6 0.01 -0.05 0.06 0.00 -0.00 0.00 -0.00 0.02 -0.02 8 6 0.02 0.05 -0.02 0.00 0.00 -0.00 -0.01 -0.02 0.01 9 1 0.07 0.01 0.12 0.01 -0.00 0.01 -0.03 -0.00 -0.04 10 1 0.10 0.22 -0.03 0.01 0.01 -0.00 -0.03 -0.07 0.01 11 1 0.23 0.21 0.20 0.01 0.01 0.01 -0.08 -0.07 -0.07 12 1 0.10 -0.03 0.20 0.01 -0.00 0.01 -0.03 0.01 -0.07 13 1 0.06 0.11 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.00 14 1 -0.04 0.11 -0.17 -0.01 0.01 -0.02 0.01 -0.03 0.07 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 -0.01 -0.00 -0.00 0.00 -0.05 0.02 -0.04 -0.00 17 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.01 -0.00 -0.03 -0.02 -0.02 0.02 -0.02 -0.00 19 1 -0.17 -0.08 -0.06 0.25 -0.15 0.33 -0.28 -0.17 -0.07 20 1 -0.16 0.20 0.03 0.14 0.12 -0.29 -0.26 0.38 0.02 21 1 0.13 0.10 0.04 -0.03 0.25 0.35 0.24 0.22 0.11 22 6 0.01 -0.01 0.00 0.03 0.02 -0.02 0.02 -0.02 0.00 23 1 0.13 0.10 -0.04 0.03 -0.25 0.35 0.24 0.22 -0.11 24 1 -0.17 -0.08 0.06 -0.25 0.15 0.33 -0.28 -0.17 0.07 25 1 -0.16 0.20 -0.03 -0.14 -0.12 -0.29 -0.26 0.38 -0.02 26 6 -0.06 -0.05 0.05 0.00 0.00 -0.00 0.02 0.02 -0.02 27 6 0.02 0.05 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 28 6 0.01 -0.05 -0.06 -0.00 0.00 0.00 -0.00 0.02 0.02 29 6 -0.05 -0.04 0.05 0.00 0.00 -0.00 0.02 0.02 -0.02 30 6 0.00 0.06 0.05 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 31 6 0.02 -0.02 -0.05 -0.00 0.00 0.00 -0.01 0.01 0.02 32 1 0.06 0.11 -0.01 -0.00 -0.00 0.00 -0.02 -0.04 0.00 33 1 0.10 -0.03 -0.20 -0.01 0.00 0.01 -0.03 0.01 0.07 34 1 0.23 0.21 -0.20 -0.01 -0.01 0.01 -0.08 -0.07 0.07 35 1 0.10 0.22 0.03 -0.01 -0.01 -0.00 -0.03 -0.07 -0.01 36 1 0.07 0.01 -0.12 -0.01 0.00 0.01 -0.03 -0.00 0.04 37 1 -0.04 0.11 0.17 0.01 -0.01 -0.02 0.01 -0.03 -0.07 82 83 84 A B A Frequencies -- 1530.7802 1531.3748 1621.7208 Red. masses -- 2.2001 2.2104 5.3519 Frc consts -- 3.0375 3.0541 8.2931 IR Inten -- 9.9025 12.3479 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.02 -0.01 0.02 2 6 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.02 0.01 0.02 3 6 -0.00 0.07 -0.06 0.00 0.08 -0.06 -0.13 -0.12 -0.11 4 6 -0.04 -0.07 -0.01 -0.04 -0.07 -0.01 0.08 0.13 0.02 5 6 0.05 -0.02 0.10 0.05 -0.02 0.10 -0.09 -0.05 -0.10 6 6 -0.00 0.05 -0.05 -0.00 0.05 -0.05 0.15 0.14 0.13 7 6 -0.04 -0.10 0.02 -0.04 -0.10 0.02 -0.09 -0.12 -0.04 8 6 0.04 0.00 0.07 0.04 0.00 0.07 0.09 0.03 0.12 9 1 -0.09 0.14 -0.27 -0.09 0.14 -0.27 -0.02 0.14 -0.16 10 1 0.08 0.30 -0.14 0.08 0.30 -0.14 -0.02 0.12 -0.14 11 1 -0.00 0.06 -0.06 -0.00 0.06 -0.06 -0.22 -0.19 -0.20 12 1 -0.10 0.15 -0.31 -0.10 0.15 -0.31 -0.02 -0.14 0.09 13 1 0.05 0.27 -0.14 0.05 0.27 -0.14 -0.00 -0.17 0.13 14 1 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.03 0.09 -0.13 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.07 -0.06 0.00 0.08 0.06 0.13 0.12 -0.11 27 6 -0.04 -0.00 0.07 0.04 0.00 -0.07 -0.09 -0.03 0.12 28 6 0.04 0.10 0.02 -0.04 -0.10 -0.02 0.09 0.12 -0.04 29 6 0.00 -0.05 -0.05 -0.00 0.05 0.05 -0.15 -0.14 0.13 30 6 -0.05 0.02 0.10 0.05 -0.02 -0.10 0.09 0.05 -0.10 31 6 0.04 0.07 -0.01 -0.04 -0.07 0.01 -0.08 -0.13 0.02 32 1 -0.05 -0.27 -0.14 0.05 0.27 0.14 0.00 0.17 0.13 33 1 0.10 -0.15 -0.31 -0.10 0.15 0.31 0.02 0.14 0.09 34 1 0.00 -0.06 -0.06 -0.00 0.06 0.06 0.22 0.19 -0.20 35 1 -0.08 -0.30 -0.14 0.08 0.30 0.14 0.02 -0.12 -0.14 36 1 0.09 -0.14 -0.27 -0.09 0.14 0.27 0.02 -0.14 -0.16 37 1 -0.00 0.02 0.00 0.00 -0.02 -0.01 0.03 -0.09 -0.13 85 86 87 B B A Frequencies -- 1622.1684 1641.5853 1641.9253 Red. masses -- 5.2959 5.4292 5.4014 Frc consts -- 8.2108 8.6201 8.5795 IR Inten -- 1.3562 5.4702 1.1592 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 -0.02 -0.02 0.00 0.01 0.02 2 6 0.02 0.01 0.02 0.00 -0.02 0.02 -0.00 -0.01 0.02 3 6 -0.13 -0.12 -0.11 -0.01 0.11 -0.12 -0.01 0.11 -0.11 4 6 0.08 0.13 0.02 -0.03 -0.18 0.11 -0.03 -0.18 0.11 5 6 -0.09 -0.05 -0.10 -0.04 0.11 -0.16 -0.04 0.11 -0.16 6 6 0.15 0.14 0.13 0.01 -0.06 0.07 0.01 -0.06 0.07 7 6 -0.09 -0.12 -0.04 0.02 0.15 -0.11 0.02 0.15 -0.10 8 6 0.08 0.03 0.11 0.05 -0.11 0.18 0.05 -0.11 0.18 9 1 -0.02 0.14 -0.16 -0.13 0.07 -0.27 -0.13 0.07 -0.27 10 1 -0.02 0.13 -0.14 -0.10 -0.20 0.02 -0.10 -0.20 0.02 11 1 -0.22 -0.19 -0.20 -0.01 -0.08 0.07 -0.00 -0.08 0.07 12 1 -0.02 -0.13 0.09 0.11 -0.03 0.21 0.11 -0.03 0.21 13 1 -0.00 -0.17 0.13 0.11 0.27 -0.04 0.11 0.27 -0.04 14 1 -0.04 0.10 -0.14 -0.00 -0.00 -0.02 0.01 -0.02 -0.02 15 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.01 -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 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 26 6 -0.13 -0.12 0.11 -0.01 0.11 0.12 0.01 -0.11 -0.11 27 6 0.08 0.03 -0.11 0.05 -0.11 -0.18 -0.05 0.11 0.18 28 6 -0.09 -0.12 0.04 0.02 0.15 0.11 -0.02 -0.15 -0.10 29 6 0.15 0.14 -0.13 0.01 -0.06 -0.07 -0.01 0.06 0.07 30 6 -0.09 -0.05 0.10 -0.04 0.11 0.16 0.04 -0.11 -0.16 31 6 0.08 0.13 -0.02 -0.03 -0.18 -0.11 0.03 0.18 0.11 32 1 -0.00 -0.17 -0.13 0.11 0.27 0.04 -0.11 -0.27 -0.04 33 1 -0.02 -0.13 -0.09 0.11 -0.03 -0.21 -0.11 0.03 0.21 34 1 -0.22 -0.19 0.20 -0.01 -0.08 -0.07 0.00 0.08 0.07 35 1 -0.02 0.13 0.14 -0.10 -0.20 -0.02 0.10 0.20 0.02 36 1 -0.02 0.14 0.16 -0.13 0.07 0.27 0.13 -0.07 -0.27 37 1 -0.04 0.10 0.14 -0.00 -0.00 0.02 -0.01 0.02 -0.02 88 89 90 A B B Frequencies -- 2994.8149 3009.7759 3037.5021 Red. masses -- 1.0821 1.0856 1.0342 Frc consts -- 5.7182 5.7944 5.6218 IR Inten -- 7.9137 73.8684 20.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.00 -0.05 -0.04 0.01 -0.00 -0.00 0.00 2 6 -0.05 -0.04 -0.00 -0.05 -0.04 -0.01 -0.00 -0.00 -0.00 3 6 -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 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.55 0.44 0.08 0.55 0.43 0.08 0.02 0.02 0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 19 1 -0.00 0.01 0.01 -0.00 0.01 0.01 0.19 -0.26 -0.25 20 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.26 0.17 0.24 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.20 0.30 -0.22 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 23 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.20 0.30 0.22 24 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.19 -0.26 0.25 25 1 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.26 0.17 -0.24 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.55 -0.44 0.08 0.55 0.43 -0.08 0.02 0.02 -0.00 91 92 93 A A B Frequencies -- 3042.4071 3105.8900 3111.5550 Red. masses -- 1.0347 1.1027 1.1032 Frc consts -- 5.6429 6.2674 6.2931 IR Inten -- 13.7902 0.2552 22.2483 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 6 -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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.02 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 15 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.02 -0.02 0.02 0.04 -0.05 0.00 -0.04 0.00 -0.05 19 1 0.18 -0.25 -0.25 -0.21 0.28 0.29 -0.04 0.04 0.03 20 1 0.27 0.17 0.25 -0.06 -0.05 -0.06 0.37 0.24 0.32 21 1 -0.20 0.29 -0.22 -0.24 0.37 -0.29 0.20 -0.32 0.23 22 6 0.02 0.02 0.02 -0.04 0.05 0.00 -0.04 0.00 0.05 23 1 0.20 -0.29 -0.22 0.24 -0.37 -0.29 0.20 -0.32 -0.23 24 1 -0.18 0.25 -0.25 0.21 -0.28 0.29 -0.04 0.04 -0.03 25 1 -0.27 -0.17 0.25 0.06 0.05 -0.06 0.37 0.24 -0.32 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 94 95 96 A B A Frequencies -- 3113.7681 3113.8278 3159.3567 Red. masses -- 1.1033 1.1025 1.0861 Frc consts -- 6.3024 6.2984 6.3873 IR Inten -- 50.5702 37.7720 0.7237 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 6 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 0.01 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.24 0.38 0.06 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.21 -0.05 -0.30 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.21 0.20 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.20 0.03 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.06 14 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 15 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.03 -0.03 -0.05 0.02 -0.06 -0.02 -0.00 -0.00 -0.00 19 1 -0.18 0.22 0.22 -0.27 0.35 0.36 -0.00 0.00 0.00 20 1 0.39 0.25 0.34 0.15 0.08 0.13 0.00 0.00 0.00 21 1 0.09 -0.16 0.10 -0.16 0.24 -0.20 0.00 -0.00 0.00 22 6 0.03 0.03 -0.05 0.02 -0.06 0.02 0.00 0.00 -0.00 23 1 -0.09 0.16 0.10 -0.16 0.24 0.20 -0.00 0.00 0.00 24 1 0.18 -0.22 0.22 -0.27 0.35 -0.36 0.00 -0.00 0.00 25 1 -0.39 -0.25 0.34 0.15 0.08 -0.13 -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 0.02 0.03 -0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.03 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.06 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.20 0.03 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.21 0.20 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.21 0.05 -0.30 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.24 -0.38 0.06 37 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 97 98 99 B A B Frequencies -- 3159.3774 3165.1082 3165.1749 Red. masses -- 1.0861 1.0878 1.0878 Frc consts -- 6.3873 6.4206 6.4211 IR Inten -- 7.8792 2.5529 0.8535 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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 6 6 -0.00 0.02 -0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.02 7 6 0.02 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 8 6 -0.02 -0.03 -0.01 0.02 0.03 0.00 0.02 0.03 0.00 9 1 0.24 0.38 0.06 -0.21 -0.34 -0.05 -0.22 -0.34 -0.05 10 1 -0.21 -0.05 -0.31 0.04 0.01 0.06 0.05 0.01 0.07 11 1 0.01 -0.21 0.21 0.01 -0.22 0.21 0.01 -0.22 0.21 12 1 0.13 0.21 0.03 0.24 0.39 0.06 0.24 0.38 0.06 13 1 -0.04 -0.01 -0.07 -0.09 -0.02 -0.14 -0.09 -0.02 -0.14 14 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 -0.00 28 6 0.02 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.01 29 6 -0.00 0.02 0.02 0.00 -0.02 -0.02 -0.00 0.02 0.02 30 6 -0.01 -0.02 0.00 0.02 0.03 -0.00 -0.02 -0.03 0.00 31 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 32 1 -0.04 -0.01 0.07 0.09 0.02 -0.14 -0.09 -0.02 0.14 33 1 0.13 0.21 -0.03 -0.24 -0.39 0.06 0.24 0.38 -0.06 34 1 0.01 -0.21 -0.21 -0.01 0.22 0.21 0.01 -0.22 -0.21 35 1 -0.21 -0.05 0.31 -0.04 -0.01 0.06 0.05 0.01 -0.07 36 1 0.24 0.38 -0.06 0.21 0.34 -0.05 -0.22 -0.34 0.05 37 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 100 101 102 A B B Frequencies -- 3174.2166 3174.2315 3184.0410 Red. masses -- 1.0912 1.0913 1.0939 Frc consts -- 6.4779 6.4782 6.5343 IR Inten -- 0.0119 48.9257 16.4803 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.03 5 6 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.02 0.02 7 6 -0.02 -0.00 -0.03 -0.02 -0.00 -0.03 0.02 0.01 0.03 8 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 9 1 0.16 0.25 0.04 0.16 0.25 0.04 -0.10 -0.15 -0.02 10 1 0.21 0.05 0.30 0.20 0.04 0.30 -0.23 -0.05 -0.34 11 1 -0.01 0.24 -0.23 -0.01 0.24 -0.23 -0.01 0.26 -0.25 12 1 0.18 0.29 0.05 0.18 0.29 0.05 0.00 0.00 0.00 13 1 -0.12 -0.03 -0.18 -0.12 -0.03 -0.18 -0.22 -0.05 -0.33 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 28 6 0.02 0.00 -0.03 -0.02 -0.00 0.03 0.02 0.01 -0.03 29 6 -0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 30 6 0.02 0.02 -0.00 -0.02 -0.02 0.00 -0.00 0.00 0.00 31 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 32 1 0.12 0.03 -0.18 -0.12 -0.03 0.18 -0.22 -0.05 0.33 33 1 -0.18 -0.29 0.05 0.18 0.29 -0.05 0.00 0.00 -0.00 34 1 0.01 -0.24 -0.23 -0.01 0.24 0.23 -0.01 0.26 0.25 35 1 -0.21 -0.05 0.30 0.20 0.04 -0.30 -0.23 -0.05 0.34 36 1 -0.16 -0.25 0.04 0.16 0.25 -0.04 -0.10 -0.15 0.02 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 103 104 105 A B A Frequencies -- 3184.0424 3190.3033 3190.3045 Red. masses -- 1.0938 1.0957 1.0958 Frc consts -- 6.5337 6.5708 6.5710 IR Inten -- 40.7663 20.0881 0.9198 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.02 -0.00 -0.03 0.02 0.01 0.04 -0.02 -0.00 -0.04 5 6 0.00 -0.00 0.00 0.02 0.03 0.00 -0.02 -0.03 -0.00 6 6 -0.00 0.02 -0.02 -0.00 0.02 -0.02 0.00 -0.02 0.02 7 6 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 0.00 0.02 8 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 9 1 0.09 0.15 0.02 0.04 0.07 0.01 -0.04 -0.07 -0.01 10 1 0.23 0.05 0.34 0.11 0.03 0.17 -0.12 -0.03 -0.17 11 1 0.01 -0.26 0.25 0.01 -0.20 0.20 -0.01 0.20 -0.20 12 1 -0.00 0.00 -0.00 -0.18 -0.29 -0.04 0.18 0.29 0.04 13 1 0.22 0.05 0.33 -0.28 -0.07 -0.42 0.27 0.07 0.41 14 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 28 6 0.02 0.01 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.02 29 6 0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.02 0.03 -0.00 0.02 0.03 -0.00 31 6 0.02 0.00 -0.03 0.02 0.01 -0.04 0.02 0.00 -0.04 32 1 -0.22 -0.05 0.33 -0.28 -0.07 0.42 -0.27 -0.07 0.41 33 1 0.00 -0.00 -0.00 -0.18 -0.29 0.04 -0.18 -0.29 0.04 34 1 -0.01 0.26 0.25 0.01 -0.20 -0.20 0.01 -0.20 -0.20 35 1 -0.23 -0.05 0.34 0.11 0.03 -0.17 0.12 0.03 -0.17 36 1 -0.09 -0.15 0.02 0.04 0.07 -0.01 0.04 0.07 -0.01 37 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 254.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4422.492410 5076.893918 8311.932744 X -0.233915 0.000000 0.972257 Y 0.972257 0.000000 0.233915 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01958 0.01706 0.01042 Rotational constants (GHZ): 0.40808 0.35548 0.21713 Zero-point vibrational energy 808663.6 (Joules/Mol) 193.27524 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.86 43.13 51.05 61.35 107.95 (Kelvin) 139.46 232.61 288.99 308.80 328.69 349.92 378.14 422.08 477.54 513.84 581.02 598.65 599.12 605.56 715.61 738.27 773.95 841.25 902.60 912.40 918.24 951.03 958.95 1025.18 1025.90 1099.56 1117.78 1173.17 1234.42 1234.62 1240.92 1265.65 1294.53 1334.44 1337.01 1349.34 1388.38 1420.48 1420.56 1444.36 1446.78 1446.90 1465.45 1466.41 1472.24 1502.33 1509.84 1517.77 1532.56 1582.69 1597.08 1697.73 1698.06 1703.06 1725.58 1725.84 1760.50 1763.88 1783.43 1786.21 1833.20 1890.70 1894.57 1939.69 1944.81 1947.34 2008.06 2014.28 2018.42 2033.44 2114.64 2123.86 2141.40 2141.57 2144.72 2145.96 2202.45 2203.31 2333.29 2333.94 2361.88 2362.36 4308.87 4330.40 4370.29 4377.35 4468.68 4476.83 4480.02 4480.10 4545.61 4545.64 4553.88 4553.98 4566.99 4567.01 4581.12 4581.13 4590.13 4590.14 Zero-point correction= 0.308004 (Hartree/Particle) Thermal correction to Energy= 0.324593 Thermal correction to Enthalpy= 0.325537 Thermal correction to Gibbs Free Energy= 0.262096 Sum of electronic and zero-point Energies= -809.030487 Sum of electronic and thermal Energies= -809.013898 Sum of electronic and thermal Enthalpies= -809.012954 Sum of electronic and thermal Free Energies= -809.076395 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 203.685 65.452 133.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.498 Rotational 0.889 2.981 32.212 Vibrational 201.907 59.491 58.813 Vibration 1 0.593 1.986 6.771 Vibration 2 0.594 1.984 5.831 Vibration 3 0.594 1.982 5.497 Vibration 4 0.595 1.980 5.133 Vibration 5 0.599 1.966 4.017 Vibration 6 0.603 1.951 3.515 Vibration 7 0.622 1.889 2.530 Vibration 8 0.638 1.839 2.125 Vibration 9 0.645 1.819 2.004 Vibration 10 0.651 1.798 1.891 Vibration 11 0.659 1.774 1.779 Vibration 12 0.670 1.741 1.643 Vibration 13 0.688 1.686 1.455 Vibration 14 0.714 1.612 1.251 Vibration 15 0.732 1.561 1.135 Vibration 16 0.769 1.462 0.949 Vibration 17 0.779 1.435 0.905 Vibration 18 0.780 1.435 0.904 Vibration 19 0.783 1.425 0.889 Vibration 20 0.853 1.256 0.665 Vibration 21 0.868 1.221 0.626 Vibration 22 0.893 1.166 0.570 Vibration 23 0.942 1.064 0.477 Q Log10(Q) Ln(Q) Total Bot 0.278306-120 -120.555478 -277.589246 Total V=0 0.130697D+22 21.116265 48.621996 Vib (Bot) 0.714798-135 -135.145817 -311.184743 Vib (Bot) 1 0.110965D+02 1.045185 2.406626 Vib (Bot) 2 0.690641D+01 0.839252 1.932450 Vib (Bot) 3 0.583285D+01 0.765881 1.763507 Vib (Bot) 4 0.485131D+01 0.685859 1.579249 Vib (Bot) 5 0.274702D+01 0.438861 1.010515 Vib (Bot) 6 0.211859D+01 0.326047 0.750752 Vib (Bot) 7 0.124983D+01 0.096851 0.223007 Vib (Bot) 8 0.992397D+00 -0.003315 -0.007632 Vib (Bot) 9 0.923663D+00 -0.034487 -0.079408 Vib (Bot) 10 0.862722D+00 -0.064129 -0.147663 Vib (Bot) 11 0.805056D+00 -0.094174 -0.216844 Vib (Bot) 12 0.738002D+00 -0.131942 -0.303808 Vib (Bot) 13 0.650677D+00 -0.186635 -0.429743 Vib (Bot) 14 0.562280D+00 -0.250048 -0.575756 Vib (Bot) 15 0.514196D+00 -0.288872 -0.665152 Vib (Bot) 16 0.440121D+00 -0.356428 -0.820705 Vib (Bot) 17 0.423269D+00 -0.373383 -0.859747 Vib (Bot) 18 0.422832D+00 -0.373832 -0.860781 Vib (Bot) 19 0.416906D+00 -0.379962 -0.874895 Vib (Bot) 20 0.331213D+00 -0.479893 -1.104995 Vib (Bot) 21 0.316550D+00 -0.499558 -1.150274 Vib (Bot) 22 0.295111D+00 -0.530015 -1.220404 Vib (Bot) 23 0.259390D+00 -0.586047 -1.349423 Vib (V=0) 0.335680D+07 6.525926 15.026499 Vib (V=0) 1 0.116077D+02 1.064747 2.451671 Vib (V=0) 2 0.742448D+01 0.870666 2.004783 Vib (V=0) 3 0.635425D+01 0.803064 1.849123 Vib (V=0) 4 0.537701D+01 0.730541 1.682132 Vib (V=0) 5 0.329215D+01 0.517479 1.191540 Vib (V=0) 6 0.267679D+01 0.427615 0.984620 Vib (V=0) 7 0.184613D+01 0.266263 0.613093 Vib (V=0) 8 0.161124D+01 0.207160 0.477003 Vib (V=0) 9 0.155031D+01 0.190419 0.438455 Vib (V=0) 10 0.149714D+01 0.175262 0.403557 Vib (V=0) 11 0.144769D+01 0.160675 0.369969 Vib (V=0) 12 0.139143D+01 0.143461 0.330332 Vib (V=0) 13 0.132060D+01 0.120770 0.278084 Vib (V=0) 14 0.125243D+01 0.097755 0.225090 Vib (V=0) 15 0.121721D+01 0.085367 0.196565 Vib (V=0) 16 0.116611D+01 0.066741 0.153676 Vib (V=0) 17 0.115510D+01 0.062620 0.144187 Vib (V=0) 18 0.115482D+01 0.062514 0.143943 Vib (V=0) 19 0.115101D+01 0.061078 0.140637 Vib (V=0) 20 0.109975D+01 0.041295 0.095084 Vib (V=0) 21 0.109178D+01 0.038135 0.087810 Vib (V=0) 22 0.108059D+01 0.033663 0.077512 Vib (V=0) 23 0.106328D+01 0.026647 0.061357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.159235D+09 8.202040 18.885894 Rotational 0.244511D+07 6.388299 14.709603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002341 -0.000015560 -0.000006329 2 6 -0.000015723 -0.000000615 0.000006329 3 6 0.000008824 0.000004176 0.000003842 4 6 0.000006801 0.000003100 0.000007820 5 6 -0.000012981 -0.000005969 -0.000003510 6 6 -0.000001811 0.000015974 0.000005795 7 6 0.000009265 -0.000001845 0.000006069 8 6 -0.000014083 -0.000006329 -0.000012371 9 1 0.000001026 0.000002169 0.000003018 10 1 -0.000004001 0.000000547 -0.000001234 11 1 -0.000005176 0.000000672 0.000002114 12 1 -0.000002012 0.000005131 0.000006427 13 1 0.000000138 0.000003439 0.000003587 14 1 0.000005751 -0.000003915 -0.000002567 15 8 -0.000002605 0.000015581 -0.000013062 16 6 0.000003396 0.000003041 0.000000000 17 8 0.000015199 -0.000004303 0.000013062 18 6 -0.000009023 0.000003820 0.000000950 19 1 0.000002542 0.000001774 -0.000004413 20 1 -0.000001770 -0.000003455 -0.000003487 21 1 0.000002977 -0.000002088 0.000001157 22 6 0.000002805 -0.000009388 -0.000000950 23 1 -0.000001748 0.000003188 -0.000001157 24 1 0.000002043 0.000002331 0.000004413 25 1 -0.000003628 -0.000001380 0.000003487 26 6 0.000005121 0.000008312 -0.000003842 27 6 -0.000007839 -0.000013302 0.000012371 28 6 -0.000000815 0.000009411 -0.000006069 29 6 0.000015678 -0.000003557 -0.000005795 30 6 -0.000007360 -0.000012246 0.000003510 31 6 0.000003829 0.000006418 -0.000007820 32 1 0.000003433 -0.000000242 -0.000003587 33 1 0.000004878 -0.000002564 -0.000006427 34 1 0.000000098 -0.000005218 -0.000002114 35 1 0.000000104 -0.000004037 0.000001234 36 1 0.000002269 0.000000781 -0.000003018 37 1 -0.000003259 0.000006147 0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015974 RMS 0.000006514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010164 RMS 0.000003225 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 --- 0.00067 0.00154 0.00195 0.00217 0.00317 Eigenvalues --- 0.00552 0.01609 0.01624 0.01704 0.01705 Eigenvalues --- 0.01732 0.01737 0.02038 0.02046 0.02331 Eigenvalues --- 0.02336 0.02465 0.02468 0.02664 0.02669 Eigenvalues --- 0.02864 0.02864 0.02910 0.02912 0.03942 Eigenvalues --- 0.04239 0.04247 0.04367 0.04523 0.04530 Eigenvalues --- 0.04744 0.05173 0.05218 0.07477 0.07674 Eigenvalues --- 0.08737 0.08803 0.10786 0.10840 0.10844 Eigenvalues --- 0.11353 0.11371 0.11633 0.11856 0.11857 Eigenvalues --- 0.12243 0.12359 0.12360 0.12526 0.12731 Eigenvalues --- 0.12737 0.13305 0.14266 0.14442 0.14702 Eigenvalues --- 0.15927 0.18460 0.18475 0.19110 0.19192 Eigenvalues --- 0.19431 0.19582 0.19595 0.19625 0.20151 Eigenvalues --- 0.20461 0.22239 0.23281 0.26125 0.26943 Eigenvalues --- 0.27641 0.27893 0.28931 0.29717 0.31257 Eigenvalues --- 0.31451 0.32682 0.32966 0.33543 0.33587 Eigenvalues --- 0.33745 0.33809 0.34388 0.34482 0.35235 Eigenvalues --- 0.35253 0.35388 0.35477 0.35527 0.35562 Eigenvalues --- 0.35734 0.35734 0.35817 0.36019 0.36261 Eigenvalues --- 0.40689 0.40710 0.41024 0.41075 0.45762 Eigenvalues --- 0.45763 0.45863 0.45891 0.50202 0.50227 Angle between quadratic step and forces= 74.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038928 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-09 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92029 -0.00000 0.00000 0.00002 0.00002 2.92031 R2 2.69955 -0.00001 0.00000 -0.00006 -0.00006 2.69949 R3 2.84531 0.00000 0.00000 0.00002 0.00002 2.84533 R4 2.07197 -0.00001 0.00000 -0.00002 -0.00002 2.07195 R5 2.84531 0.00000 0.00000 0.00002 0.00002 2.84533 R6 2.07197 -0.00001 0.00000 -0.00002 -0.00002 2.07195 R7 2.69955 -0.00001 0.00000 -0.00006 -0.00006 2.69949 R8 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63958 R9 2.63590 -0.00001 0.00000 -0.00003 -0.00003 2.63587 R10 2.62723 -0.00001 0.00000 -0.00003 -0.00003 2.62720 R11 2.04627 -0.00000 0.00000 -0.00001 -0.00001 2.04627 R12 2.63250 0.00000 0.00000 0.00002 0.00002 2.63253 R13 2.04796 -0.00000 0.00000 -0.00001 -0.00001 2.04795 R14 2.62840 -0.00001 0.00000 -0.00003 -0.00003 2.62837 R15 2.04760 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R16 2.63081 0.00001 0.00000 0.00003 0.00003 2.63083 R17 2.04763 -0.00000 0.00000 -0.00001 -0.00001 2.04762 R18 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R19 2.71531 -0.00001 0.00000 -0.00003 -0.00003 2.71528 R20 2.71531 -0.00001 0.00000 -0.00003 -0.00003 2.71528 R21 2.87457 0.00000 0.00000 0.00002 0.00002 2.87459 R22 2.87457 0.00000 0.00000 0.00002 0.00002 2.87459 R23 2.06192 -0.00000 0.00000 -0.00001 -0.00001 2.06191 R24 2.06103 -0.00000 0.00000 -0.00001 -0.00001 2.06102 R25 2.06244 -0.00000 0.00000 -0.00001 -0.00001 2.06243 R26 2.06244 -0.00000 0.00000 -0.00001 -0.00001 2.06243 R27 2.06192 -0.00000 0.00000 -0.00001 -0.00001 2.06191 R28 2.06103 -0.00000 0.00000 -0.00001 -0.00001 2.06102 R29 2.63590 -0.00001 0.00000 -0.00003 -0.00003 2.63587 R30 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63958 R31 2.63081 0.00001 0.00000 0.00003 0.00003 2.63083 R32 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R33 2.62840 -0.00001 0.00000 -0.00003 -0.00003 2.62837 R34 2.04763 -0.00000 0.00000 -0.00001 -0.00001 2.04762 R35 2.63250 0.00000 0.00000 0.00002 0.00002 2.63253 R36 2.04760 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R37 2.62723 -0.00001 0.00000 -0.00003 -0.00003 2.62720 R38 2.04796 -0.00000 0.00000 -0.00001 -0.00001 2.04795 R39 2.04627 -0.00000 0.00000 -0.00001 -0.00001 2.04627 A1 1.77337 -0.00000 0.00000 0.00002 0.00002 1.77339 A2 2.01856 -0.00001 0.00000 -0.00008 -0.00008 2.01848 A3 1.89651 0.00000 0.00000 0.00002 0.00002 1.89652 A4 1.93809 0.00001 0.00000 0.00005 0.00005 1.93814 A5 1.92211 0.00000 0.00000 0.00002 0.00002 1.92213 A6 1.91051 -0.00000 0.00000 -0.00002 -0.00002 1.91049 A7 2.01856 -0.00001 0.00000 -0.00008 -0.00008 2.01848 A8 1.89651 0.00000 0.00000 0.00002 0.00002 1.89652 A9 1.77337 -0.00000 0.00000 0.00002 0.00002 1.77339 A10 1.91051 -0.00000 0.00000 -0.00002 -0.00002 1.91049 A11 1.93809 0.00001 0.00000 0.00005 0.00005 1.93814 A12 1.92211 0.00000 0.00000 0.00002 0.00002 1.92213 A13 2.11514 0.00000 0.00000 0.00002 0.00002 2.11516 A14 2.09175 -0.00000 0.00000 -0.00002 -0.00002 2.09173 A15 2.07593 0.00000 0.00000 0.00000 0.00000 2.07594 A16 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A17 2.08595 -0.00000 0.00000 -0.00001 -0.00001 2.08594 A18 2.09455 -0.00000 0.00000 0.00001 0.00001 2.09456 A19 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A20 2.09004 0.00000 0.00000 0.00002 0.00002 2.09006 A21 2.09464 -0.00000 0.00000 -0.00002 -0.00002 2.09461 A22 2.08811 -0.00000 0.00000 -0.00001 -0.00001 2.08811 A23 2.09726 -0.00000 0.00000 -0.00002 -0.00002 2.09724 A24 2.09780 0.00000 0.00000 0.00003 0.00003 2.09782 A25 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A26 2.09714 0.00000 0.00000 0.00002 0.00002 2.09715 A27 2.09085 -0.00000 0.00000 -0.00001 -0.00001 2.09083 A28 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A29 2.08732 0.00000 0.00000 0.00004 0.00004 2.08736 A30 2.08982 -0.00000 0.00000 -0.00004 -0.00004 2.08978 A31 1.89649 0.00000 0.00000 0.00005 0.00005 1.89654 A32 1.84731 -0.00001 0.00000 -0.00002 -0.00002 1.84730 A33 1.93188 0.00000 0.00000 -0.00000 -0.00000 1.93188 A34 1.88875 0.00001 0.00000 0.00004 0.00004 1.88879 A35 1.88875 0.00001 0.00000 0.00004 0.00004 1.88879 A36 1.93188 0.00000 0.00000 -0.00000 -0.00000 1.93188 A37 1.97147 -0.00001 0.00000 -0.00007 -0.00007 1.97140 A38 1.89649 0.00000 0.00000 0.00005 0.00005 1.89654 A39 1.92273 -0.00000 0.00000 -0.00006 -0.00006 1.92267 A40 1.92320 0.00000 0.00000 0.00004 0.00004 1.92324 A41 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A42 1.90072 0.00000 0.00000 0.00001 0.00001 1.90073 A43 1.89695 0.00000 0.00000 -0.00001 -0.00001 1.89694 A44 1.89764 0.00000 0.00000 0.00002 0.00002 1.89766 A45 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A46 1.92273 -0.00000 0.00000 -0.00006 -0.00006 1.92267 A47 1.92320 0.00000 0.00000 0.00004 0.00004 1.92324 A48 1.89695 0.00000 0.00000 -0.00001 -0.00001 1.89694 A49 1.89764 0.00000 0.00000 0.00002 0.00002 1.89766 A50 1.90072 0.00000 0.00000 0.00001 0.00001 1.90073 A51 2.09175 -0.00000 0.00000 -0.00002 -0.00002 2.09173 A52 2.11514 0.00000 0.00000 0.00002 0.00002 2.11516 A53 2.07593 0.00000 0.00000 0.00000 0.00000 2.07594 A54 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A55 2.08732 0.00000 0.00000 0.00004 0.00004 2.08736 A56 2.08982 -0.00000 0.00000 -0.00004 -0.00004 2.08978 A57 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A58 2.09085 -0.00000 0.00000 -0.00001 -0.00001 2.09083 A59 2.09714 0.00000 0.00000 0.00002 0.00002 2.09715 A60 2.08811 -0.00000 0.00000 -0.00001 -0.00001 2.08811 A61 2.09780 0.00000 0.00000 0.00003 0.00003 2.09782 A62 2.09726 -0.00000 0.00000 -0.00002 -0.00002 2.09724 A63 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A64 2.09464 -0.00000 0.00000 -0.00002 -0.00002 2.09461 A65 2.09004 0.00000 0.00000 0.00002 0.00002 2.09006 A66 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A67 2.08595 -0.00000 0.00000 -0.00001 -0.00001 2.08594 A68 2.09455 -0.00000 0.00000 0.00001 0.00001 2.09456 D1 2.73471 0.00000 0.00000 -0.00013 -0.00013 2.73458 D2 -1.39244 -0.00000 0.00000 -0.00021 -0.00021 -1.39265 D3 0.63415 -0.00000 0.00000 -0.00017 -0.00017 0.63398 D4 -1.44791 0.00000 0.00000 -0.00010 -0.00010 -1.44801 D5 0.70812 0.00000 0.00000 -0.00018 -0.00018 0.70794 D6 2.73471 0.00000 0.00000 -0.00013 -0.00013 2.73458 D7 0.70812 0.00000 0.00000 -0.00018 -0.00018 0.70794 D8 2.86415 -0.00000 0.00000 -0.00025 -0.00025 2.86390 D9 -1.39244 -0.00000 0.00000 -0.00021 -0.00021 -1.39265 D10 -0.52698 -0.00000 0.00000 0.00013 0.00013 -0.52685 D11 -2.68326 0.00000 0.00000 0.00019 0.00019 -2.68307 D12 1.48078 0.00000 0.00000 0.00017 0.00017 1.48095 D13 1.82171 -0.00000 0.00000 -0.00034 -0.00034 1.82137 D14 -1.29052 0.00000 0.00000 -0.00027 -0.00027 -1.29080 D15 -2.45289 -0.00000 0.00000 -0.00033 -0.00033 -2.45321 D16 0.71807 -0.00000 0.00000 -0.00026 -0.00026 0.71780 D17 -0.32696 0.00000 0.00000 -0.00028 -0.00028 -0.32724 D18 2.84400 0.00000 0.00000 -0.00022 -0.00022 2.84378 D19 -1.29052 0.00000 0.00000 -0.00027 -0.00027 -1.29080 D20 1.82171 -0.00000 0.00000 -0.00034 -0.00034 1.82137 D21 2.84400 0.00000 0.00000 -0.00022 -0.00022 2.84378 D22 -0.32696 0.00000 0.00000 -0.00028 -0.00028 -0.32724 D23 0.71807 -0.00000 0.00000 -0.00026 -0.00026 0.71780 D24 -2.45289 -0.00000 0.00000 -0.00033 -0.00033 -2.45321 D25 -0.52698 -0.00000 0.00000 0.00013 0.00013 -0.52685 D26 -2.68326 0.00000 0.00000 0.00019 0.00019 -2.68307 D27 1.48078 0.00000 0.00000 0.00017 0.00017 1.48095 D28 3.10861 -0.00000 0.00000 -0.00007 -0.00007 3.10854 D29 -0.04990 -0.00000 0.00000 -0.00005 -0.00005 -0.04995 D30 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D31 3.12080 0.00000 0.00000 0.00001 0.00001 3.12081 D32 -3.10296 0.00000 0.00000 0.00008 0.00008 -3.10289 D33 0.04106 0.00000 0.00000 0.00012 0.00012 0.04118 D34 0.00992 0.00000 0.00000 0.00002 0.00002 0.00994 D35 -3.12923 0.00000 0.00000 0.00006 0.00006 -3.12917 D36 -0.00392 -0.00000 0.00000 -0.00002 -0.00002 -0.00394 D37 3.13523 -0.00000 0.00000 -0.00002 -0.00002 3.13522 D38 -3.12851 -0.00000 0.00000 -0.00004 -0.00004 -3.12855 D39 0.01064 -0.00000 0.00000 -0.00004 -0.00004 0.01061 D40 0.00574 0.00000 0.00000 0.00003 0.00003 0.00577 D41 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D42 -3.13340 0.00000 0.00000 0.00003 0.00003 -3.13338 D43 0.00154 -0.00000 0.00000 0.00001 0.00001 0.00154 D44 0.00026 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D45 3.13378 -0.00000 0.00000 -0.00001 -0.00001 3.13377 D46 -3.13468 0.00000 0.00000 0.00000 0.00000 -3.13467 D47 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D48 -0.00818 -0.00000 0.00000 -0.00001 -0.00001 -0.00818 D49 3.13098 -0.00000 0.00000 -0.00005 -0.00005 3.13093 D50 3.14146 -0.00000 0.00000 -0.00002 -0.00002 3.14145 D51 -0.00257 -0.00000 0.00000 -0.00006 -0.00006 -0.00262 D52 0.21903 0.00000 0.00000 -0.00005 -0.00005 0.21898 D53 -1.82363 -0.00000 0.00000 -0.00009 -0.00009 -1.82372 D54 2.29050 0.00000 0.00000 -0.00003 -0.00003 2.29046 D55 0.21903 0.00000 0.00000 -0.00005 -0.00005 0.21898 D56 2.29050 0.00000 0.00000 -0.00003 -0.00003 2.29046 D57 -1.82363 -0.00000 0.00000 -0.00009 -0.00009 -1.82372 D58 -1.14333 -0.00000 0.00000 0.00016 0.00016 -1.14317 D59 0.95426 -0.00000 0.00000 0.00016 0.00016 0.95442 D60 3.04764 -0.00000 0.00000 0.00021 0.00021 3.04784 D61 3.12289 0.00000 0.00000 0.00015 0.00015 3.12304 D62 -1.06271 0.00000 0.00000 0.00015 0.00015 -1.06255 D63 1.03067 0.00000 0.00000 0.00020 0.00020 1.03087 D64 0.97769 0.00000 0.00000 0.00017 0.00017 0.97786 D65 3.07528 0.00000 0.00000 0.00017 0.00017 3.07545 D66 -1.11453 0.00000 0.00000 0.00021 0.00021 -1.11431 D67 1.03067 0.00000 0.00000 0.00020 0.00020 1.03087 D68 3.12289 0.00000 0.00000 0.00015 0.00015 3.12304 D69 -1.06271 0.00000 0.00000 0.00015 0.00015 -1.06255 D70 3.04764 -0.00000 0.00000 0.00021 0.00021 3.04784 D71 -1.14333 -0.00000 0.00000 0.00016 0.00016 -1.14317 D72 0.95426 -0.00000 0.00000 0.00016 0.00016 0.95442 D73 -1.11453 0.00000 0.00000 0.00021 0.00021 -1.11431 D74 0.97769 0.00000 0.00000 0.00017 0.00017 0.97786 D75 3.07528 0.00000 0.00000 0.00017 0.00017 3.07545 D76 -3.10296 0.00000 0.00000 0.00008 0.00008 -3.10289 D77 0.04106 0.00000 0.00000 0.00012 0.00012 0.04118 D78 0.00992 0.00000 0.00000 0.00002 0.00002 0.00994 D79 -3.12923 0.00000 0.00000 0.00006 0.00006 -3.12917 D80 3.10861 -0.00000 0.00000 -0.00007 -0.00007 3.10854 D81 -0.04990 -0.00000 0.00000 -0.00005 -0.00005 -0.04995 D82 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D83 3.12080 0.00000 0.00000 0.00001 0.00001 3.12081 D84 -0.00818 -0.00000 0.00000 -0.00001 -0.00001 -0.00818 D85 3.14146 -0.00000 0.00000 -0.00002 -0.00002 3.14145 D86 3.13098 -0.00000 0.00000 -0.00005 -0.00005 3.13093 D87 -0.00257 -0.00000 0.00000 -0.00006 -0.00006 -0.00262 D88 0.00026 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D89 -3.13468 0.00000 0.00000 0.00000 0.00000 -3.13467 D90 3.13378 -0.00000 0.00000 -0.00001 -0.00001 3.13377 D91 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D92 0.00574 0.00000 0.00000 0.00003 0.00003 0.00577 D93 -3.13340 0.00000 0.00000 0.00003 0.00003 -3.13338 D94 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D95 0.00154 -0.00000 0.00000 0.00001 0.00001 0.00154 D96 -0.00392 -0.00000 0.00000 -0.00002 -0.00002 -0.00394 D97 -3.12851 -0.00000 0.00000 -0.00004 -0.00004 -3.12855 D98 3.13523 -0.00000 0.00000 -0.00002 -0.00002 3.13522 D99 0.01064 -0.00000 0.00000 -0.00004 -0.00004 0.01061 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001869 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-8.963101D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5454 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4285 -DE/DX = 0.0 ! ! R3 R(1,26) 1.5057 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5057 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4285 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3948 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0828 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3922 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4369 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4369 -DE/DX = 0.0 ! ! R21 R(16,18) 1.5212 -DE/DX = 0.0 ! ! R22 R(16,22) 1.5212 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0914 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0914 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0911 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0906 -DE/DX = 0.0 ! ! R29 R(26,27) 1.3948 -DE/DX = 0.0 ! ! R30 R(26,31) 1.3968 -DE/DX = 0.0 ! ! R31 R(27,28) 1.3922 -DE/DX = 0.0 ! ! R32 R(27,36) 1.0843 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3909 -DE/DX = 0.0 ! ! R34 R(28,35) 1.0836 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3931 -DE/DX = 0.0 ! ! R36 R(29,34) 1.0835 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3903 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0837 -DE/DX = 0.0 ! ! R39 R(31,32) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,17) 101.6079 -DE/DX = 0.0 ! ! A2 A(2,1,26) 115.6502 -DE/DX = 0.0 ! ! A3 A(2,1,37) 108.6628 -DE/DX = 0.0 ! ! A4 A(17,1,26) 111.0475 -DE/DX = 0.0 ! ! A5 A(17,1,37) 110.13 -DE/DX = 0.0 ! ! A6 A(26,1,37) 109.4631 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6502 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.6628 -DE/DX = 0.0 ! ! A9 A(1,2,15) 101.6079 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.4631 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.0475 -DE/DX = 0.0 ! ! A12 A(14,2,15) 110.13 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.1895 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.8471 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.9423 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4678 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.5156 -DE/DX = 0.0 ! ! A18 A(5,4,13) 120.0095 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2359 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.7516 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0123 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6396 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.1628 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.1965 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0446 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.1579 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.7959 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.6671 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.597 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.7357 -DE/DX = 0.0 ! ! A31 A(2,15,16) 108.6639 -DE/DX = 0.0 ! ! A32 A(15,16,17) 105.8423 -DE/DX = 0.0 ! ! A33 A(15,16,18) 110.6886 -DE/DX = 0.0 ! ! A34 A(15,16,22) 108.2199 -DE/DX = 0.0 ! ! A35 A(17,16,18) 108.2199 -DE/DX = 0.0 ! ! A36 A(17,16,22) 110.6886 -DE/DX = 0.0 ! ! A37 A(18,16,22) 112.9528 -DE/DX = 0.0 ! ! A38 A(1,17,16) 108.6639 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1608 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1933 -DE/DX = 0.0 ! ! A41 A(16,18,21) 110.128 -DE/DX = 0.0 ! ! A42 A(19,18,20) 108.9038 -DE/DX = 0.0 ! ! A43 A(19,18,21) 108.6869 -DE/DX = 0.0 ! ! A44 A(20,18,21) 108.7281 -DE/DX = 0.0 ! ! A45 A(16,22,23) 110.128 -DE/DX = 0.0 ! ! A46 A(16,22,24) 110.1608 -DE/DX = 0.0 ! ! A47 A(16,22,25) 110.1933 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.6869 -DE/DX = 0.0 ! ! A49 A(23,22,25) 108.7281 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.9038 -DE/DX = 0.0 ! ! A51 A(1,26,27) 119.8471 -DE/DX = 0.0 ! ! A52 A(1,26,31) 121.1895 -DE/DX = 0.0 ! ! A53 A(27,26,31) 118.9423 -DE/DX = 0.0 ! ! A54 A(26,27,28) 120.6671 -DE/DX = 0.0 ! ! A55 A(26,27,36) 119.597 -DE/DX = 0.0 ! ! A56 A(28,27,36) 119.7357 -DE/DX = 0.0 ! ! A57 A(27,28,29) 120.0446 -DE/DX = 0.0 ! ! A58 A(27,28,35) 119.7959 -DE/DX = 0.0 ! ! A59 A(29,28,35) 120.1579 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.6396 -DE/DX = 0.0 ! ! A61 A(28,29,34) 120.1965 -DE/DX = 0.0 ! ! A62 A(30,29,34) 120.1628 -DE/DX = 0.0 ! ! A63 A(29,30,31) 120.2359 -DE/DX = 0.0 ! ! A64 A(29,30,33) 120.0123 -DE/DX = 0.0 ! ! A65 A(31,30,33) 119.7516 -DE/DX = 0.0 ! ! A66 A(26,31,30) 120.4678 -DE/DX = 0.0 ! ! A67 A(26,31,32) 119.5156 -DE/DX = 0.0 ! ! A68 A(30,31,32) 120.0095 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 156.6799 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -79.7931 -DE/DX = 0.0 ! ! D3 D(17,1,2,15) 36.3246 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -82.9649 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) 40.5621 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) 156.6799 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) 40.5621 -DE/DX = 0.0 ! ! D8 D(37,1,2,14) 164.0891 -DE/DX = 0.0 ! ! D9 D(37,1,2,15) -79.7931 -DE/DX = 0.0 ! ! D10 D(2,1,17,16) -30.1862 -DE/DX = 0.0 ! ! D11 D(26,1,17,16) -153.7284 -DE/DX = 0.0 ! ! D12 D(37,1,17,16) 84.8523 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 104.3569 -DE/DX = 0.0 ! ! D14 D(2,1,26,31) -73.9572 -DE/DX = 0.0 ! ! D15 D(17,1,26,27) -140.5588 -DE/DX = 0.0 ! ! D16 D(17,1,26,31) 41.1272 -DE/DX = 0.0 ! ! D17 D(37,1,26,27) -18.7494 -DE/DX = 0.0 ! ! D18 D(37,1,26,31) 162.9365 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -73.9572 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 104.3569 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) 162.9365 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) -18.7494 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 41.1272 -DE/DX = 0.0 ! ! D24 D(15,2,3,8) -140.5588 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) -30.1862 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) -153.7284 -DE/DX = 0.0 ! ! D27 D(14,2,15,16) 84.8523 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 178.1064 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) -2.8618 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) -0.2226 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) 178.8092 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) -177.7823 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) 2.3596 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) 0.5697 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) -179.2885 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -0.2255 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 179.6347 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -179.2526 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 0.6076 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 0.3306 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) 179.9483 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) -179.5293 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) 0.0885 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.0142 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) 179.5519 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) -179.6034 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) -0.0657 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) -0.4689 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) 179.389 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) 179.9917 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.1504 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) 12.5465 -DE/DX = 0.0 ! ! D53 D(2,15,16,18) -104.4912 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 131.2339 -DE/DX = 0.0 ! ! D55 D(15,16,17,1) 12.5465 -DE/DX = 0.0 ! ! D56 D(18,16,17,1) 131.2339 -DE/DX = 0.0 ! ! D57 D(22,16,17,1) -104.4912 -DE/DX = 0.0 ! ! D58 D(15,16,18,19) -65.4989 -DE/DX = 0.0 ! ! D59 D(15,16,18,20) 54.6842 -DE/DX = 0.0 ! ! D60 D(15,16,18,21) 174.6285 -DE/DX = 0.0 ! ! D61 D(17,16,18,19) 178.9371 -DE/DX = 0.0 ! ! D62 D(17,16,18,20) -60.8798 -DE/DX = 0.0 ! ! D63 D(17,16,18,21) 59.0645 -DE/DX = 0.0 ! ! D64 D(22,16,18,19) 56.0271 -DE/DX = 0.0 ! ! D65 D(22,16,18,20) 176.2103 -DE/DX = 0.0 ! ! D66 D(22,16,18,21) -63.8454 -DE/DX = 0.0 ! ! D67 D(15,16,22,23) 59.0645 -DE/DX = 0.0 ! ! D68 D(15,16,22,24) 178.9371 -DE/DX = 0.0 ! ! D69 D(15,16,22,25) -60.8798 -DE/DX = 0.0 ! ! D70 D(17,16,22,23) 174.6285 -DE/DX = 0.0 ! ! D71 D(17,16,22,24) -65.4989 -DE/DX = 0.0 ! ! D72 D(17,16,22,25) 54.6842 -DE/DX = 0.0 ! ! D73 D(18,16,22,23) -63.8454 -DE/DX = 0.0 ! ! D74 D(18,16,22,24) 56.0271 -DE/DX = 0.0 ! ! D75 D(18,16,22,25) 176.2103 -DE/DX = 0.0 ! ! D76 D(1,26,27,28) -177.7823 -DE/DX = 0.0 ! ! D77 D(1,26,27,36) 2.3596 -DE/DX = 0.0 ! ! D78 D(31,26,27,28) 0.5697 -DE/DX = 0.0 ! ! D79 D(31,26,27,36) -179.2885 -DE/DX = 0.0 ! ! D80 D(1,26,31,30) 178.1064 -DE/DX = 0.0 ! ! D81 D(1,26,31,32) -2.8618 -DE/DX = 0.0 ! ! D82 D(27,26,31,30) -0.2226 -DE/DX = 0.0 ! ! D83 D(27,26,31,32) 178.8092 -DE/DX = 0.0 ! ! D84 D(26,27,28,29) -0.4689 -DE/DX = 0.0 ! ! D85 D(26,27,28,35) 179.9917 -DE/DX = 0.0 ! ! D86 D(36,27,28,29) 179.389 -DE/DX = 0.0 ! ! D87 D(36,27,28,35) -0.1504 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) 0.0142 -DE/DX = 0.0 ! ! D89 D(27,28,29,34) -179.6034 -DE/DX = 0.0 ! ! D90 D(35,28,29,30) 179.5519 -DE/DX = 0.0 ! ! D91 D(35,28,29,34) -0.0657 -DE/DX = 0.0 ! ! D92 D(28,29,30,31) 0.3306 -DE/DX = 0.0 ! ! D93 D(28,29,30,33) -179.5293 -DE/DX = 0.0 ! ! D94 D(34,29,30,31) 179.9483 -DE/DX = 0.0 ! ! D95 D(34,29,30,33) 0.0885 -DE/DX = 0.0 ! ! D96 D(29,30,31,26) -0.2255 -DE/DX = 0.0 ! ! D97 D(29,30,31,32) -179.2526 -DE/DX = 0.0 ! ! D98 D(33,30,31,26) 179.6347 -DE/DX = 0.0 ! ! D99 D(33,30,31,32) 0.6076 -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 0.322189D+00 0.818922D+00 0.273163D+01 x 0.240023D+00 0.610078D+00 0.203500D+01 y 0.214929D+00 0.546294D+00 0.182224D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.250018D+03 0.370489D+02 0.412224D+02 aniso 0.838682D+02 0.124280D+02 0.138280D+02 xx 0.273825D+03 0.405767D+02 0.451477D+02 yx 0.384926D+01 0.570401D+00 0.634657D+00 yy 0.272973D+03 0.404505D+02 0.450072D+02 zx 0.175176D+02 0.259584D+01 0.288827D+01 zy -0.195629D+02 -0.289893D+01 -0.322549D+01 zz 0.203256D+03 0.301194D+02 0.335123D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00599082 -0.01825666 0.00174537 6 -2.19288080 -1.93999196 0.00174537 6 -2.00251215 -4.02978581 1.92328468 6 -0.29939864 -6.02220893 1.61173143 6 -0.09477033 -7.89798774 3.43981956 6 -1.58357235 -7.80321747 5.60881923 6 -3.28698219 -5.82757829 5.93092086 6 -3.49898861 -3.95818040 4.09202218 1 -4.84332459 -2.43237319 4.34398146 1 -4.46257225 -5.74563858 7.60545604 1 -1.42344235 -9.26718494 7.03143509 1 1.22590368 -9.43985408 3.17038550 1 0.84469366 -6.11494932 -0.08228464 1 -3.97148353 -0.91238833 0.27319169 8 -2.05927875 -2.91820689 -2.51078717 6 -1.09344499 -0.97912431 -4.14786556 8 -0.12761123 0.95995827 -2.51078717 6 -3.20488152 0.15440051 -5.73535565 1 -3.95970711 -1.26200042 -7.02979531 1 -4.72716824 0.82616149 -4.51911691 1 -2.48878979 1.74301879 -6.83861179 6 1.01799154 -2.11264912 -5.73535565 1 0.30189982 -3.70126740 -6.83861179 1 1.77281713 -0.69624819 -7.02979531 1 2.54027826 -2.78441011 -4.51911691 6 -0.18437783 2.07153720 1.92328468 6 1.31209863 1.99993179 4.09202218 6 1.10009222 3.86932968 5.93092086 6 -0.60331762 5.84496885 5.60881923 6 -2.09211965 5.93973912 3.43981956 6 -1.88749134 4.06396031 1.61173143 1 -3.03158363 4.15670070 -0.08228464 1 -3.41279366 7.48160547 3.17038550 1 -0.76344763 7.30893633 7.03143509 1 2.27568227 3.78738996 7.60545604 1 2.65643461 0.47412458 4.34398146 1 1.78459355 -1.04586029 0.27319169 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322189D+00 0.818922D+00 0.273163D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322189D+00 0.818922D+00 0.273163D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.250018D+03 0.370489D+02 0.412224D+02 aniso 0.838682D+02 0.124280D+02 0.138280D+02 xx 0.206646D+03 0.306218D+02 0.340714D+02 yx -0.300464D+02 -0.445242D+01 -0.495398D+01 yy 0.266136D+03 0.394373D+02 0.438799D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.277272D+03 0.410875D+02 0.457160D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\24-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C17H18O2 S,S-acetal of hydrobenzoin C2 (PCM=chloroform )\\0,1\C,0.0069000373,-0.0063211327,0.0040830254\C,-0.0055238979,0.007 5533964,1.5493225507\C,1.3464060626,0.0220601273,2.2119895551\C,2.1486 215704,-1.120964099,2.2439217684\C,3.4107862942,-1.0803426368,2.825418 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NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 13 hours 44 minutes 16.9 seconds. Elapsed time: 0 days 1 hours 8 minutes 46.8 seconds. File lengths (MBytes): RWF= 837 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 09:47:12 2021.