Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632539/Gau-11495.inp" -scrdir="/scratch/webmo-13362/632539/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11496. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Con nectivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chloroform) ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 O 2 B14 1 A13 3 D12 0 C 15 B15 2 A14 1 D13 0 O 1 B16 2 A15 3 D14 0 C 16 B17 17 A16 1 D15 0 H 18 B18 16 A17 17 D16 0 H 18 B19 16 A18 17 D17 0 H 18 B20 16 A19 17 D18 0 C 16 B21 17 A20 1 D19 0 H 22 B22 16 A21 17 D20 0 H 22 B23 16 A22 17 D21 0 H 22 B24 16 A23 17 D22 0 H 1 B25 2 A24 3 D23 0 C 1 B26 2 A25 3 D24 0 C 27 B27 1 A26 2 D25 0 C 28 B28 27 A27 1 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 H 32 B32 31 A31 30 D30 0 H 31 B33 30 A32 29 D31 0 H 30 B34 29 A33 28 D32 0 H 29 B35 28 A34 27 D33 0 H 28 B36 27 A35 32 D34 0 Variables: B1 1.55246 B2 1.10312 B3 1.50871 B4 1.4004 B5 1.39479 B6 1.39667 B7 1.39574 B8 1.39557 B9 1.08728 B10 1.08682 B11 1.08682 B12 1.08701 B13 1.08513 B14 1.42442 B15 1.43391 B16 1.42442 B17 1.52613 B18 1.09469 B19 1.09405 B20 1.09445 B21 1.52613 B22 1.09445 B23 1.09469 B24 1.09405 B25 1.10312 B26 1.50871 B27 1.4004 B28 1.39479 B29 1.39667 B30 1.39574 B31 1.39557 B32 1.08728 B33 1.08682 B34 1.08682 B35 1.08701 B36 1.08513 A1 108.19415 A2 115.47315 A3 121.02269 A4 120.37843 A5 120.27083 A6 119.64424 A7 120.07527 A8 119.86132 A9 120.17382 A10 120.18433 A11 119.69359 A12 119.10038 A13 101.73761 A14 108.58741 A15 101.73761 A16 110.36769 A17 110.29021 A18 110.02556 A19 110.33131 A20 108.14228 A21 110.33131 A22 110.29021 A23 110.02556 A24 108.19415 A25 115.47315 A26 121.02269 A27 120.37843 A28 120.27083 A29 119.64424 A30 120.07527 A31 119.86132 A32 120.17382 A33 120.18433 A34 119.69359 A35 119.10038 D1 123.3331 D2 83.54868 D3 -177.53539 D4 0.24372 D5 -0.33076 D6 -0.02627 D7 -179.55333 D8 -179.52186 D9 -179.89153 D10 -179.48859 D11 -178.44234 D12 -116.23874 D13 29.43026 D14 80.6856 D15 104.76136 D16 -174.7778 D17 -54.9956 D18 64.9758 D19 -130.86224 D20 -179.05767 D21 -58.81126 D22 60.97093 D23 -163.07566 D24 -39.74256 D25 83.54868 D26 -177.53539 D27 0.24372 D28 -0.33076 D29 -0.02627 D30 -179.55333 D31 -179.52186 D32 -179.89153 D33 -179.48859 D34 -178.44234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 estimate D2E/DX2 ! ! R2 R(1,17) 1.4244 estimate D2E/DX2 ! ! R3 R(1,26) 1.1031 estimate D2E/DX2 ! ! R4 R(1,27) 1.5087 estimate D2E/DX2 ! ! R5 R(2,3) 1.1031 estimate D2E/DX2 ! ! R6 R(2,4) 1.5087 estimate D2E/DX2 ! ! R7 R(2,15) 1.4244 estimate D2E/DX2 ! ! R8 R(4,5) 1.4004 estimate D2E/DX2 ! ! R9 R(4,9) 1.4001 estimate D2E/DX2 ! ! R10 R(5,6) 1.3948 estimate D2E/DX2 ! ! R11 R(5,14) 1.0851 estimate D2E/DX2 ! ! R12 R(6,7) 1.3967 estimate D2E/DX2 ! ! R13 R(6,13) 1.087 estimate D2E/DX2 ! ! R14 R(7,8) 1.3957 estimate D2E/DX2 ! ! R15 R(7,12) 1.0868 estimate D2E/DX2 ! ! R16 R(8,9) 1.3956 estimate D2E/DX2 ! ! R17 R(8,11) 1.0868 estimate D2E/DX2 ! ! R18 R(9,10) 1.0873 estimate D2E/DX2 ! ! R19 R(15,16) 1.4339 estimate D2E/DX2 ! ! R20 R(16,17) 1.4339 estimate D2E/DX2 ! ! R21 R(16,18) 1.5261 estimate D2E/DX2 ! ! R22 R(16,22) 1.5261 estimate D2E/DX2 ! ! R23 R(18,19) 1.0947 estimate D2E/DX2 ! ! R24 R(18,20) 1.0941 estimate D2E/DX2 ! ! R25 R(18,21) 1.0945 estimate D2E/DX2 ! ! R26 R(22,23) 1.0945 estimate D2E/DX2 ! ! R27 R(22,24) 1.0947 estimate D2E/DX2 ! ! R28 R(22,25) 1.0941 estimate D2E/DX2 ! ! R29 R(27,28) 1.4004 estimate D2E/DX2 ! ! R30 R(27,32) 1.4001 estimate D2E/DX2 ! ! R31 R(28,29) 1.3948 estimate D2E/DX2 ! ! R32 R(28,37) 1.0851 estimate D2E/DX2 ! ! R33 R(29,30) 1.3967 estimate D2E/DX2 ! ! R34 R(29,36) 1.087 estimate D2E/DX2 ! ! R35 R(30,31) 1.3957 estimate D2E/DX2 ! ! R36 R(30,35) 1.0868 estimate D2E/DX2 ! ! R37 R(31,32) 1.3956 estimate D2E/DX2 ! ! R38 R(31,34) 1.0868 estimate D2E/DX2 ! ! R39 R(32,33) 1.0873 estimate D2E/DX2 ! ! A1 A(2,1,17) 101.7376 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.1941 estimate D2E/DX2 ! ! A3 A(2,1,27) 115.4731 estimate D2E/DX2 ! ! A4 A(17,1,26) 110.3472 estimate D2E/DX2 ! ! A5 A(17,1,27) 111.1106 estimate D2E/DX2 ! ! A6 A(26,1,27) 109.6939 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.1941 estimate D2E/DX2 ! ! A8 A(1,2,4) 115.4731 estimate D2E/DX2 ! ! A9 A(1,2,15) 101.7376 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.6939 estimate D2E/DX2 ! ! A11 A(3,2,15) 110.3472 estimate D2E/DX2 ! ! A12 A(4,2,15) 111.1106 estimate D2E/DX2 ! ! A13 A(2,4,5) 121.0227 estimate D2E/DX2 ! ! A14 A(2,4,9) 119.8764 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.0622 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.3784 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.1004 estimate D2E/DX2 ! ! A18 A(6,5,14) 120.5071 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2708 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.6936 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.035 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.6442 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.1843 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.17 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0753 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.1738 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.749 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.5663 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.5723 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.8613 estimate D2E/DX2 ! ! A31 A(2,15,16) 108.5874 estimate D2E/DX2 ! ! A32 A(15,16,17) 106.3612 estimate D2E/DX2 ! ! A33 A(15,16,18) 108.1423 estimate D2E/DX2 ! ! A34 A(15,16,22) 110.3677 estimate D2E/DX2 ! ! A35 A(17,16,18) 110.3677 estimate D2E/DX2 ! ! A36 A(17,16,22) 108.1423 estimate D2E/DX2 ! ! A37 A(18,16,22) 113.2434 estimate D2E/DX2 ! ! A38 A(1,17,16) 108.5874 estimate D2E/DX2 ! ! A39 A(16,18,19) 110.2902 estimate D2E/DX2 ! ! A40 A(16,18,20) 110.0256 estimate D2E/DX2 ! ! A41 A(16,18,21) 110.3313 estimate D2E/DX2 ! ! A42 A(19,18,20) 108.6004 estimate D2E/DX2 ! ! A43 A(19,18,21) 108.8167 estimate D2E/DX2 ! ! A44 A(20,18,21) 108.732 estimate D2E/DX2 ! ! A45 A(16,22,23) 110.3313 estimate D2E/DX2 ! ! A46 A(16,22,24) 110.2902 estimate D2E/DX2 ! ! A47 A(16,22,25) 110.0256 estimate D2E/DX2 ! ! A48 A(23,22,24) 108.8167 estimate D2E/DX2 ! ! A49 A(23,22,25) 108.732 estimate D2E/DX2 ! ! A50 A(24,22,25) 108.6004 estimate D2E/DX2 ! ! A51 A(1,27,28) 121.0227 estimate D2E/DX2 ! ! A52 A(1,27,32) 119.8764 estimate D2E/DX2 ! ! A53 A(28,27,32) 119.0622 estimate D2E/DX2 ! ! A54 A(27,28,29) 120.3784 estimate D2E/DX2 ! ! A55 A(27,28,37) 119.1004 estimate D2E/DX2 ! ! A56 A(29,28,37) 120.5071 estimate D2E/DX2 ! ! A57 A(28,29,30) 120.2708 estimate D2E/DX2 ! ! A58 A(28,29,36) 119.6936 estimate D2E/DX2 ! ! A59 A(30,29,36) 120.035 estimate D2E/DX2 ! ! A60 A(29,30,31) 119.6442 estimate D2E/DX2 ! ! A61 A(29,30,35) 120.1843 estimate D2E/DX2 ! ! A62 A(31,30,35) 120.17 estimate D2E/DX2 ! ! A63 A(30,31,32) 120.0753 estimate D2E/DX2 ! ! A64 A(30,31,34) 120.1738 estimate D2E/DX2 ! ! A65 A(32,31,34) 119.749 estimate D2E/DX2 ! ! A66 A(27,32,31) 120.5663 estimate D2E/DX2 ! ! A67 A(27,32,33) 119.5723 estimate D2E/DX2 ! ! A68 A(31,32,33) 119.8613 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 80.6856 estimate D2E/DX2 ! ! D2 D(17,1,2,4) -155.9813 estimate D2E/DX2 ! ! D3 D(17,1,2,15) -35.5531 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -163.0757 estimate D2E/DX2 ! ! D5 D(26,1,2,4) -39.7426 estimate D2E/DX2 ! ! D6 D(26,1,2,15) 80.6856 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -39.7426 estimate D2E/DX2 ! ! D8 D(27,1,2,4) 83.5905 estimate D2E/DX2 ! ! D9 D(27,1,2,15) -155.9813 estimate D2E/DX2 ! ! D10 D(2,1,17,16) 29.4303 estimate D2E/DX2 ! ! D11 D(26,1,17,16) -85.2266 estimate D2E/DX2 ! ! D12 D(27,1,17,16) 152.8723 estimate D2E/DX2 ! ! D13 D(2,1,27,28) 83.5487 estimate D2E/DX2 ! ! D14 D(2,1,27,32) -94.1672 estimate D2E/DX2 ! ! D15 D(17,1,27,28) -31.6321 estimate D2E/DX2 ! ! D16 D(17,1,27,32) 150.652 estimate D2E/DX2 ! ! D17 D(26,1,27,28) -153.9129 estimate D2E/DX2 ! ! D18 D(26,1,27,32) 28.3712 estimate D2E/DX2 ! ! D19 D(1,2,4,5) 83.5487 estimate D2E/DX2 ! ! D20 D(1,2,4,9) -94.1672 estimate D2E/DX2 ! ! D21 D(3,2,4,5) -153.9129 estimate D2E/DX2 ! ! D22 D(3,2,4,9) 28.3712 estimate D2E/DX2 ! ! D23 D(15,2,4,5) -31.6321 estimate D2E/DX2 ! ! D24 D(15,2,4,9) 150.652 estimate D2E/DX2 ! ! D25 D(1,2,15,16) 29.4303 estimate D2E/DX2 ! ! D26 D(3,2,15,16) -85.2266 estimate D2E/DX2 ! ! D27 D(4,2,15,16) 152.8723 estimate D2E/DX2 ! ! D28 D(2,4,5,6) -177.5354 estimate D2E/DX2 ! ! D29 D(2,4,5,14) 3.8235 estimate D2E/DX2 ! ! D30 D(9,4,5,6) 0.1988 estimate D2E/DX2 ! ! D31 D(9,4,5,14) -178.4423 estimate D2E/DX2 ! ! D32 D(2,4,9,8) 177.2033 estimate D2E/DX2 ! ! D33 D(2,4,9,10) -2.7694 estimate D2E/DX2 ! ! D34 D(5,4,9,8) -0.5574 estimate D2E/DX2 ! ! D35 D(5,4,9,10) 179.4699 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.2437 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -179.4886 estimate D2E/DX2 ! ! D38 D(14,5,6,7) 178.8656 estimate D2E/DX2 ! ! D39 D(14,5,6,13) -0.8667 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -0.3308 estimate D2E/DX2 ! ! D41 D(5,6,7,12) -179.8915 estimate D2E/DX2 ! ! D42 D(13,6,7,8) 179.4006 estimate D2E/DX2 ! ! D43 D(13,6,7,12) -0.1601 estimate D2E/DX2 ! ! D44 D(6,7,8,9) -0.0263 estimate D2E/DX2 ! ! D45 D(6,7,8,11) -179.5219 estimate D2E/DX2 ! ! D46 D(12,7,8,9) 179.5346 estimate D2E/DX2 ! ! D47 D(12,7,8,11) 0.039 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 0.4741 estimate D2E/DX2 ! ! D49 D(7,8,9,10) -179.5533 estimate D2E/DX2 ! ! D50 D(11,8,9,4) 179.9718 estimate D2E/DX2 ! ! D51 D(11,8,9,10) -0.0556 estimate D2E/DX2 ! ! D52 D(2,15,16,17) -12.3136 estimate D2E/DX2 ! ! D53 D(2,15,16,18) -130.8622 estimate D2E/DX2 ! ! D54 D(2,15,16,22) 104.7614 estimate D2E/DX2 ! ! D55 D(15,16,17,1) -12.3136 estimate D2E/DX2 ! ! D56 D(18,16,17,1) 104.7614 estimate D2E/DX2 ! ! D57 D(22,16,17,1) -130.8622 estimate D2E/DX2 ! ! D58 D(15,16,18,19) -58.8113 estimate D2E/DX2 ! ! D59 D(15,16,18,20) 60.9709 estimate D2E/DX2 ! ! D60 D(15,16,18,21) -179.0577 estimate D2E/DX2 ! ! D61 D(17,16,18,19) -174.7778 estimate D2E/DX2 ! ! D62 D(17,16,18,20) -54.9956 estimate D2E/DX2 ! ! D63 D(17,16,18,21) 64.9758 estimate D2E/DX2 ! ! D64 D(22,16,18,19) 63.8271 estimate D2E/DX2 ! ! D65 D(22,16,18,20) -176.3907 estimate D2E/DX2 ! ! D66 D(22,16,18,21) -56.4193 estimate D2E/DX2 ! ! D67 D(15,16,22,23) 64.9758 estimate D2E/DX2 ! ! D68 D(15,16,22,24) -174.7778 estimate D2E/DX2 ! ! D69 D(15,16,22,25) -54.9956 estimate D2E/DX2 ! ! D70 D(17,16,22,23) -179.0577 estimate D2E/DX2 ! ! D71 D(17,16,22,24) -58.8113 estimate D2E/DX2 ! ! D72 D(17,16,22,25) 60.9709 estimate D2E/DX2 ! ! D73 D(18,16,22,23) -56.4193 estimate D2E/DX2 ! ! D74 D(18,16,22,24) 63.8271 estimate D2E/DX2 ! ! D75 D(18,16,22,25) -176.3907 estimate D2E/DX2 ! ! D76 D(1,27,28,29) -177.5354 estimate D2E/DX2 ! ! D77 D(1,27,28,37) 3.8235 estimate D2E/DX2 ! ! D78 D(32,27,28,29) 0.1988 estimate D2E/DX2 ! ! D79 D(32,27,28,37) -178.4423 estimate D2E/DX2 ! ! D80 D(1,27,32,31) 177.2033 estimate D2E/DX2 ! ! D81 D(1,27,32,33) -2.7694 estimate D2E/DX2 ! ! D82 D(28,27,32,31) -0.5574 estimate D2E/DX2 ! ! D83 D(28,27,32,33) 179.4699 estimate D2E/DX2 ! ! D84 D(27,28,29,30) 0.2437 estimate D2E/DX2 ! ! D85 D(27,28,29,36) -179.4886 estimate D2E/DX2 ! ! D86 D(37,28,29,30) 178.8656 estimate D2E/DX2 ! ! D87 D(37,28,29,36) -0.8667 estimate D2E/DX2 ! ! D88 D(28,29,30,31) -0.3308 estimate D2E/DX2 ! ! D89 D(28,29,30,35) -179.8915 estimate D2E/DX2 ! ! D90 D(36,29,30,31) 179.4006 estimate D2E/DX2 ! ! D91 D(36,29,30,35) -0.1601 estimate D2E/DX2 ! ! D92 D(29,30,31,32) -0.0263 estimate D2E/DX2 ! ! D93 D(29,30,31,34) -179.5219 estimate D2E/DX2 ! ! D94 D(35,30,31,32) 179.5346 estimate D2E/DX2 ! ! D95 D(35,30,31,34) 0.039 estimate D2E/DX2 ! ! D96 D(30,31,32,27) 0.4741 estimate D2E/DX2 ! ! D97 D(30,31,32,33) -179.5533 estimate D2E/DX2 ! ! D98 D(34,31,32,27) 179.9718 estimate D2E/DX2 ! ! D99 D(34,31,32,33) -0.0556 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 1.552455 3 1 0 1.047967 0.000000 1.896891 4 6 0 -0.748453 1.137978 2.201336 5 6 0 -2.134677 1.075532 2.390012 6 6 0 -2.820446 2.156106 2.944562 7 6 0 -2.130929 3.313628 3.312534 8 6 0 -0.748993 3.381782 3.128931 9 6 0 -0.061973 2.297663 2.580932 10 1 0 1.015571 2.351747 2.446175 11 1 0 -0.202746 4.275329 3.419403 12 1 0 -2.666427 4.154103 3.746143 13 1 0 -3.895287 2.092453 3.093752 14 1 0 -2.663703 0.167479 2.119694 15 8 0 -0.616586 -1.250932 1.842226 16 6 0 -0.321888 -2.163571 0.776228 17 8 0 0.225724 -1.376248 -0.289770 18 6 0 -1.628430 -2.818053 0.336142 19 1 0 -2.092533 -3.342499 1.177514 20 1 0 -2.324913 -2.056734 -0.027523 21 1 0 -1.441805 -3.536558 -0.468062 22 6 0 0.737542 -3.170054 1.216313 23 1 0 0.349838 -3.803111 2.020518 24 1 0 1.028875 -3.806890 0.374942 25 1 0 1.625488 -2.644459 1.579978 26 1 0 -1.002579 0.305072 -0.344435 27 6 0 1.047313 0.870811 -0.648880 28 6 0 2.355321 0.407528 -0.837557 29 6 0 3.325954 1.241669 -1.392106 30 6 0 3.003265 2.549783 -1.760079 31 6 0 1.701020 3.017279 -1.576475 32 6 0 0.728159 2.180110 -1.028476 33 1 0 -0.286972 2.545534 -0.893719 34 1 0 1.438550 4.031144 -1.866948 35 1 0 3.760240 3.197968 -2.193688 36 1 0 4.335714 0.867877 -1.541297 37 1 0 2.597092 -0.615201 -0.567238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552455 0.000000 3 H 2.167125 1.103118 0.000000 4 C 2.588639 1.508715 2.148209 0.000000 5 C 3.380203 2.532808 3.395462 1.400398 0.000000 6 C 4.612391 3.813354 4.550937 2.425310 1.394792 7 C 5.147220 4.314958 4.805159 2.807037 2.420771 8 C 4.667724 3.805616 4.022864 2.427981 2.790145 9 C 3.456053 2.518106 2.641805 1.400078 2.413743 10 H 3.542015 2.713085 2.415259 2.155217 3.399403 11 H 5.478309 4.669587 4.707522 3.409466 3.876946 12 H 6.196773 5.401728 5.871373 3.893850 3.405796 13 H 5.396566 4.682651 5.499691 3.407345 2.151541 14 H 3.408293 2.728575 3.722120 2.148654 1.085127 15 O 2.310586 1.424422 2.082920 2.419347 2.831450 16 C 2.321031 2.321031 2.795251 3.621204 4.047505 17 O 1.424422 2.310586 2.711388 3.670962 4.331738 18 C 3.272033 3.474568 4.188133 4.461332 4.431103 19 H 4.115524 3.961260 4.642472 4.788469 4.581586 20 H 3.104212 3.483060 4.394297 4.202288 3.961282 21 H 3.847743 4.320710 4.929423 5.427495 5.469921 22 C 3.474568 3.272033 3.257114 4.662358 5.258537 23 H 4.320710 3.847743 3.868633 5.064908 5.487304 24 H 3.961260 4.115524 4.099891 5.562942 6.156835 25 H 3.483060 3.104212 2.725276 4.508715 5.351012 26 H 1.103118 2.167125 3.053089 2.690588 3.058179 27 C 1.508715 2.588639 2.690588 3.379332 4.404751 28 C 2.532808 3.380203 3.058179 4.404751 5.569875 29 C 3.813354 4.612391 4.189089 5.433633 6.644585 30 C 4.314958 5.147220 4.868060 5.635724 6.767209 31 C 3.805616 4.667724 4.647012 4.878888 5.849442 32 C 2.518106 3.456053 3.662367 3.701096 4.593690 33 H 2.713085 3.542015 4.006159 3.431260 4.044479 34 H 4.669587 5.478309 5.528938 5.450167 6.294863 35 H 5.401728 6.196773 5.858008 6.624810 7.763059 36 H 4.682651 5.396566 4.835662 6.318940 7.573920 37 H 2.728575 3.408293 2.974928 4.683088 5.830399 6 7 8 9 10 6 C 0.000000 7 C 1.396672 0.000000 8 C 2.413958 1.395745 0.000000 9 C 2.785936 2.418265 1.395569 0.000000 10 H 3.873202 3.402390 2.154255 1.087283 0.000000 11 H 3.401314 2.157356 1.086824 2.152676 2.476214 12 H 2.158297 1.086818 2.157309 3.404007 4.300641 13 H 1.087011 2.156871 3.400408 3.872905 4.960153 14 H 2.158614 3.406607 3.875102 3.394027 4.291232 15 O 4.204766 5.028942 4.809905 3.666853 4.000999 16 C 5.440963 6.301206 6.038922 4.819453 4.996561 17 O 5.676054 6.365952 5.939398 4.671330 4.691183 18 C 5.741691 6.834393 6.856460 5.802019 6.178172 19 H 5.821253 6.990266 7.129453 6.156638 6.610163 20 H 5.179466 6.327274 6.482606 5.557491 6.059102 21 H 6.778870 7.854479 7.828268 6.725952 7.014528 22 C 6.634313 7.393267 6.985302 5.691866 5.663934 23 H 6.812990 7.646665 7.352462 6.140285 6.205374 24 H 7.548347 8.325598 7.900777 6.581938 6.497615 25 H 6.683850 7.253360 6.659805 5.317331 5.107287 26 H 4.189089 4.868060 4.647012 3.662367 4.006159 27 C 5.433633 5.635724 4.878888 3.701096 3.431260 28 C 6.644585 6.767209 5.849442 4.593690 4.044479 29 C 7.577672 7.496948 6.451748 5.327120 4.615468 30 C 7.496948 7.257741 6.218848 5.320115 4.656470 31 C 6.451748 6.218848 5.317544 4.572748 4.134548 32 C 5.327120 5.320115 4.572748 3.696749 3.490740 33 H 4.615468 4.656470 4.134548 3.490740 3.590134 34 H 6.693687 6.331118 5.492342 5.004015 4.647829 35 H 8.413828 8.064597 6.978340 6.181978 5.456888 36 H 8.543599 8.447416 7.347448 6.194894 5.396772 37 H 7.025853 7.269286 6.390135 5.046423 4.514936 11 12 13 14 15 11 H 0.000000 12 H 2.488208 0.000000 13 H 4.301844 2.487189 0.000000 14 H 4.961853 4.305637 2.484173 0.000000 15 O 5.761798 6.086144 4.847105 2.505906 0.000000 16 C 6.961323 7.364121 6.021117 3.566903 1.433914 17 O 6.773617 7.432222 6.361042 4.066620 2.295778 18 C 7.864805 7.830486 6.070925 3.628533 2.397495 19 H 8.162639 7.945203 6.038262 3.678843 2.644790 20 H 7.515313 7.275416 5.424407 3.110055 2.657754 21 H 8.813242 8.854687 7.098723 4.680748 3.352984 22 C 7.821220 8.463469 7.258228 4.850122 2.430732 23 H 8.217264 8.682908 7.343745 4.985664 2.734846 24 H 8.723985 9.402003 8.151169 5.698675 3.375409 25 H 7.389817 8.326659 7.430263 5.157077 2.652845 26 H 5.528938 5.858008 4.835662 2.974928 2.711388 27 C 5.450167 6.624810 6.318940 4.683088 3.670962 28 C 6.294863 7.763059 7.573920 5.830399 4.331738 29 C 6.693687 8.413828 8.543599 7.025853 5.676054 30 C 6.331118 8.064597 8.447416 7.269286 6.365952 31 C 5.492342 6.978340 7.347448 6.390135 5.939398 32 C 5.004015 6.181978 6.194894 5.046423 4.671330 33 H 4.647829 5.456888 5.396772 4.514936 4.691183 34 H 5.540667 6.955052 7.537698 6.902876 6.773617 35 H 6.955052 8.803285 9.369433 8.310003 7.432222 36 H 7.537698 9.369433 9.525369 7.930021 6.361042 37 H 6.902876 8.310003 7.930021 5.958872 4.066620 16 17 18 19 20 16 C 0.000000 17 O 1.433914 0.000000 18 C 1.526130 2.430732 0.000000 19 H 2.164737 3.375409 1.094688 0.000000 20 H 2.160912 2.652845 1.094052 1.777444 0.000000 21 H 2.165078 2.734846 1.094451 1.780176 1.778717 22 C 1.526130 2.397495 2.548809 2.835590 3.487871 23 H 2.165078 3.352984 2.778669 2.624499 3.794548 24 H 2.164737 2.644790 2.835590 3.256219 3.804329 25 H 2.160912 2.657754 3.487871 3.804329 4.305247 26 H 2.795251 2.082920 3.257114 4.099891 2.725276 27 C 3.621204 2.419347 4.662358 5.562942 4.508715 28 C 4.047505 2.831450 5.258537 6.156835 5.351012 29 C 5.440963 4.204766 6.634313 7.548347 6.683850 30 C 6.301206 5.028942 7.393267 8.325598 7.253360 31 C 6.038922 4.809905 6.985302 7.900777 6.659805 32 C 4.819453 3.666853 5.691866 6.581938 5.317331 33 H 4.996561 4.000999 5.663934 6.497615 5.107287 34 H 6.961323 5.761798 7.821220 8.723985 7.389817 35 H 7.364121 6.086144 8.463469 9.402003 8.326659 36 H 6.021117 4.847105 7.258228 8.151169 7.430263 37 H 3.566903 2.505906 4.850122 5.698675 5.157077 21 22 23 24 25 21 H 0.000000 22 C 2.778669 0.000000 23 H 3.077997 1.094451 0.000000 24 H 2.624499 1.094688 1.780176 0.000000 25 H 3.794548 1.094052 1.778717 1.777444 0.000000 26 H 3.868633 4.188133 4.929423 4.642472 4.394297 27 C 5.064908 4.461332 5.427495 4.788469 4.202288 28 C 5.487304 4.431103 5.469921 4.581586 3.961282 29 C 6.812990 5.741691 6.778870 5.821253 5.179466 30 C 7.646665 6.834393 7.854479 6.990266 6.327274 31 C 7.352462 6.856460 7.828268 7.129453 6.482606 32 C 6.140285 5.802019 6.725952 6.156638 5.557491 33 H 6.205374 6.178172 7.014528 6.610163 6.059102 34 H 8.217264 7.864805 8.813242 8.162639 7.515313 35 H 8.682908 7.830486 8.854687 7.945203 7.275416 36 H 7.343745 6.070925 7.098723 6.038262 5.424407 37 H 4.985664 3.628533 4.680748 3.678843 3.110055 26 27 28 29 30 26 H 0.000000 27 C 2.148209 0.000000 28 C 3.395462 1.400398 0.000000 29 C 4.550937 2.425310 1.394792 0.000000 30 C 4.805159 2.807037 2.420771 1.396672 0.000000 31 C 4.022864 2.427981 2.790145 2.413958 1.395745 32 C 2.641805 1.400078 2.413743 2.785936 2.418265 33 H 2.415259 2.155217 3.399403 3.873202 3.402390 34 H 4.707522 3.409466 3.876946 3.401314 2.157356 35 H 5.871373 3.893850 3.405796 2.158297 1.086818 36 H 5.499691 3.407345 2.151541 1.087011 2.156871 37 H 3.722120 2.148654 1.085127 2.158614 3.406607 31 32 33 34 35 31 C 0.000000 32 C 1.395569 0.000000 33 H 2.154255 1.087283 0.000000 34 H 1.086824 2.152676 2.476214 0.000000 35 H 2.157309 3.404007 4.300641 2.488208 0.000000 36 H 3.400408 3.872905 4.960153 4.301844 2.487189 37 H 3.875102 3.394027 4.291232 4.961853 4.305637 36 37 36 H 0.000000 37 H 2.484173 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 -0.632621 -0.449800 0.565234 2 6 0 0.632621 0.449800 0.565234 3 1 0 1.513987 -0.195400 0.411019 4 6 0 0.635433 1.565629 -0.450215 5 6 0 -0.000000 2.784938 -0.184458 6 6 0 -0.033244 3.788690 -1.152352 7 6 0 0.563150 3.584908 -2.398739 8 6 0 1.199774 2.372680 -2.669513 9 6 0 1.239376 1.371290 -1.698295 10 1 0 1.742543 0.431057 -1.910358 11 1 0 1.673400 2.207823 -3.633715 12 1 0 0.537944 4.368647 -3.151262 13 1 0 -0.522283 4.733961 -0.931223 14 1 0 -0.446092 2.945851 0.791559 15 8 0 0.622050 0.964730 1.893282 16 6 0 -0.000000 0.000000 2.752619 17 8 0 -0.622050 -0.964730 1.893282 18 6 0 -1.051716 0.719723 3.592242 19 1 0 -0.587287 1.518498 4.179274 20 1 0 -1.812217 1.161747 2.941703 21 1 0 -1.538904 0.017098 4.275461 22 6 0 1.051716 -0.719723 3.592242 23 1 0 1.538904 -0.017098 4.275461 24 1 0 0.587287 -1.518498 4.179274 25 1 0 1.812217 -1.161747 2.941703 26 1 0 -1.513987 0.195400 0.411019 27 6 0 -0.635433 -1.565629 -0.450215 28 6 0 0.000000 -2.784938 -0.184458 29 6 0 0.033244 -3.788690 -1.152352 30 6 0 -0.563150 -3.584908 -2.398739 31 6 0 -1.199774 -2.372680 -2.669513 32 6 0 -1.239376 -1.371290 -1.698295 33 1 0 -1.742543 -0.431057 -1.910358 34 1 0 -1.673400 -2.207823 -3.633715 35 1 0 -0.537944 -4.368647 -3.151262 36 1 0 0.522283 -4.733961 -0.931223 37 1 0 0.446092 -2.945851 0.791559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4136623 0.3581035 0.2140846 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 1409.4818245604 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) (A) (B) (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= 21643788. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1256. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 2079 1023. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1637 1379. Error on total polarization charges = 0.01716 SCF Done: E(RB3LYP) = -809.337657083 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) (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) (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) (B) (A) (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) (A) (B) (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 -- -19.13903 -19.13903 -10.28331 -10.23844 -10.23824 Alpha occ. eigenvalues -- -10.19002 -10.19001 -10.18098 -10.18098 -10.18041 Alpha occ. eigenvalues -- -10.18041 -10.18022 -10.18022 -10.17939 -10.17939 Alpha occ. eigenvalues -- -10.17844 -10.17844 -10.16367 -10.16366 -1.09921 Alpha occ. eigenvalues -- -1.00761 -0.87100 -0.86345 -0.81868 -0.76556 Alpha occ. eigenvalues -- -0.76306 -0.75323 -0.75298 -0.70334 -0.70147 Alpha occ. eigenvalues -- -0.65527 -0.61694 -0.61641 -0.59835 -0.58718 Alpha occ. eigenvalues -- -0.58261 -0.53042 -0.53040 -0.52019 -0.48883 Alpha occ. eigenvalues -- -0.47284 -0.46690 -0.45647 -0.45608 -0.44532 Alpha occ. eigenvalues -- -0.43998 -0.43084 -0.42749 -0.42490 -0.42375 Alpha occ. eigenvalues -- -0.39770 -0.39724 -0.39412 -0.37872 -0.37802 Alpha occ. eigenvalues -- -0.37107 -0.36823 -0.35698 -0.35375 -0.35024 Alpha occ. eigenvalues -- -0.34644 -0.34031 -0.29115 -0.27170 -0.26487 Alpha occ. eigenvalues -- -0.26062 -0.25843 -0.25040 Alpha virt. eigenvalues -- -0.02722 -0.02529 -0.02171 -0.01759 -0.00004 Alpha virt. eigenvalues -- 0.01058 0.01120 0.01617 0.02842 0.03181 Alpha virt. eigenvalues -- 0.03384 0.03439 0.04533 0.04732 0.05197 Alpha virt. eigenvalues -- 0.05293 0.05450 0.05457 0.06634 0.07206 Alpha virt. eigenvalues -- 0.07648 0.07752 0.07831 0.08587 0.08997 Alpha virt. eigenvalues -- 0.09628 0.09787 0.10205 0.10688 0.11026 Alpha virt. eigenvalues -- 0.11331 0.11694 0.11751 0.12366 0.12459 Alpha virt. eigenvalues -- 0.12779 0.13436 0.13774 0.13800 0.13907 Alpha virt. eigenvalues -- 0.14376 0.14561 0.15294 0.15657 0.16331 Alpha virt. eigenvalues -- 0.16487 0.16872 0.17383 0.17505 0.17524 Alpha virt. eigenvalues -- 0.17846 0.17884 0.18201 0.18901 0.19068 Alpha virt. eigenvalues -- 0.19647 0.19852 0.20048 0.20373 0.20418 Alpha virt. eigenvalues -- 0.20810 0.20924 0.21193 0.21715 0.21883 Alpha virt. eigenvalues -- 0.21965 0.22418 0.22631 0.23163 0.23246 Alpha virt. eigenvalues -- 0.23494 0.23910 0.24121 0.24272 0.24566 Alpha virt. eigenvalues -- 0.25075 0.25139 0.25219 0.25901 0.26575 Alpha virt. eigenvalues -- 0.26685 0.26944 0.26947 0.27676 0.27733 Alpha virt. eigenvalues -- 0.28150 0.28284 0.28867 0.29585 0.29654 Alpha virt. eigenvalues -- 0.30172 0.30673 0.31278 0.31512 0.32079 Alpha virt. eigenvalues -- 0.32480 0.32692 0.32767 0.33398 0.33982 Alpha virt. eigenvalues -- 0.34166 0.34581 0.35268 0.36099 0.37269 Alpha virt. eigenvalues -- 0.37427 0.37858 0.38022 0.38534 0.40178 Alpha virt. eigenvalues -- 0.41811 0.42652 0.43480 0.44180 0.44818 Alpha virt. eigenvalues -- 0.46265 0.46341 0.47351 0.49290 0.49646 Alpha virt. eigenvalues -- 0.49703 0.50773 0.51235 0.51368 0.51639 Alpha virt. eigenvalues -- 0.51839 0.52124 0.52386 0.52677 0.53281 Alpha virt. eigenvalues -- 0.53298 0.54011 0.54451 0.54901 0.55757 Alpha virt. eigenvalues -- 0.55923 0.57042 0.57317 0.57407 0.58082 Alpha virt. eigenvalues -- 0.59597 0.60200 0.60569 0.61278 0.61585 Alpha virt. eigenvalues -- 0.61726 0.62523 0.62564 0.63224 0.63758 Alpha virt. eigenvalues -- 0.63793 0.64509 0.64767 0.64772 0.65170 Alpha virt. eigenvalues -- 0.65764 0.66256 0.66456 0.66953 0.67334 Alpha virt. eigenvalues -- 0.67821 0.68563 0.68874 0.69177 0.69919 Alpha virt. eigenvalues -- 0.70409 0.70659 0.71014 0.72221 0.72557 Alpha virt. eigenvalues -- 0.73079 0.73138 0.73193 0.74234 0.74787 Alpha virt. eigenvalues -- 0.75591 0.75777 0.76594 0.77156 0.77368 Alpha virt. eigenvalues -- 0.77824 0.78919 0.79293 0.79327 0.80433 Alpha virt. eigenvalues -- 0.80613 0.81154 0.81209 0.81403 0.81997 Alpha virt. eigenvalues -- 0.82137 0.82650 0.82843 0.83143 0.83436 Alpha virt. eigenvalues -- 0.84493 0.85048 0.85319 0.86723 0.87655 Alpha virt. eigenvalues -- 0.88867 0.89251 0.90091 0.90983 0.93084 Alpha virt. eigenvalues -- 0.93700 0.95207 0.96000 0.97321 0.98397 Alpha virt. eigenvalues -- 0.99096 1.01091 1.02918 1.03356 1.03734 Alpha virt. eigenvalues -- 1.04291 1.04685 1.05602 1.05818 1.06159 Alpha virt. eigenvalues -- 1.06898 1.09004 1.10410 1.10628 1.11485 Alpha virt. eigenvalues -- 1.11991 1.14156 1.14619 1.17536 1.18652 Alpha virt. eigenvalues -- 1.19095 1.19230 1.20430 1.21303 1.21435 Alpha virt. eigenvalues -- 1.21991 1.24298 1.24676 1.25389 1.25620 Alpha virt. eigenvalues -- 1.25733 1.25988 1.26465 1.27467 1.28826 Alpha virt. eigenvalues -- 1.29916 1.30473 1.31209 1.31882 1.32560 Alpha virt. eigenvalues -- 1.32635 1.33199 1.33564 1.33862 1.34326 Alpha virt. eigenvalues -- 1.35001 1.35467 1.36088 1.37263 1.37811 Alpha virt. eigenvalues -- 1.38950 1.39421 1.40156 1.42530 1.44140 Alpha virt. eigenvalues -- 1.45270 1.45555 1.47415 1.47440 1.48482 Alpha virt. eigenvalues -- 1.49142 1.49923 1.50062 1.52055 1.52167 Alpha virt. eigenvalues -- 1.53530 1.54095 1.55338 1.55499 1.55815 Alpha virt. eigenvalues -- 1.56222 1.56523 1.58011 1.59819 1.60116 Alpha virt. eigenvalues -- 1.61367 1.62996 1.63306 1.67245 1.67599 Alpha virt. eigenvalues -- 1.68237 1.68410 1.69810 1.69939 1.74641 Alpha virt. eigenvalues -- 1.74840 1.76873 1.78605 1.78741 1.81407 Alpha virt. eigenvalues -- 1.82341 1.83135 1.84095 1.86845 1.88115 Alpha virt. eigenvalues -- 1.88652 1.88821 1.90237 1.92986 1.93673 Alpha virt. eigenvalues -- 1.95180 1.96307 1.98390 2.00154 2.02633 Alpha virt. eigenvalues -- 2.02770 2.03843 2.05867 2.09155 2.12169 Alpha virt. eigenvalues -- 2.16076 2.19121 2.19303 2.20103 2.21714 Alpha virt. eigenvalues -- 2.22690 2.24209 2.25120 2.26570 2.29470 Alpha virt. eigenvalues -- 2.30774 2.31193 2.31851 2.34319 2.34407 Alpha virt. eigenvalues -- 2.35282 2.35372 2.35517 2.38999 2.39616 Alpha virt. eigenvalues -- 2.40879 2.41600 2.44230 2.45233 2.45858 Alpha virt. eigenvalues -- 2.47106 2.48462 2.51190 2.53426 2.55065 Alpha virt. eigenvalues -- 2.60676 2.61526 2.62292 2.64441 2.65739 Alpha virt. eigenvalues -- 2.66068 2.66245 2.68354 2.68663 2.69308 Alpha virt. eigenvalues -- 2.71473 2.73828 2.74093 2.75628 2.75977 Alpha virt. eigenvalues -- 2.76599 2.76742 2.77082 2.78073 2.78408 Alpha virt. eigenvalues -- 2.78842 2.80941 2.83966 2.84033 2.84986 Alpha virt. eigenvalues -- 2.85012 2.87493 2.89164 2.89266 2.89916 Alpha virt. eigenvalues -- 2.91823 2.93079 2.94068 2.95243 2.97952 Alpha virt. eigenvalues -- 2.98728 3.00650 3.02329 3.03916 3.08333 Alpha virt. eigenvalues -- 3.08338 3.10552 3.11052 3.12529 3.12838 Alpha virt. eigenvalues -- 3.15470 3.15541 3.16403 3.18023 3.18312 Alpha virt. eigenvalues -- 3.19642 3.20718 3.22349 3.23379 3.24728 Alpha virt. eigenvalues -- 3.26049 3.28570 3.28612 3.28931 3.29809 Alpha virt. eigenvalues -- 3.30373 3.30932 3.31122 3.31841 3.32269 Alpha virt. eigenvalues -- 3.33217 3.33542 3.34813 3.35502 3.36894 Alpha virt. eigenvalues -- 3.37313 3.39505 3.41831 3.42027 3.42739 Alpha virt. eigenvalues -- 3.44936 3.45541 3.47259 3.47475 3.48996 Alpha virt. eigenvalues -- 3.49038 3.50192 3.51094 3.52444 3.53291 Alpha virt. eigenvalues -- 3.54241 3.55864 3.56522 3.56914 3.57270 Alpha virt. eigenvalues -- 3.58071 3.58468 3.59702 3.59773 3.60750 Alpha virt. eigenvalues -- 3.61529 3.61775 3.62957 3.63420 3.64236 Alpha virt. eigenvalues -- 3.64605 3.65150 3.65539 3.66722 3.69173 Alpha virt. eigenvalues -- 3.69174 3.70551 3.71277 3.72313 3.73767 Alpha virt. eigenvalues -- 3.75462 3.76208 3.76693 3.76822 3.77709 Alpha virt. eigenvalues -- 3.78037 3.78159 3.80307 3.80346 3.83051 Alpha virt. eigenvalues -- 3.83212 3.86137 3.86166 3.87996 3.88858 Alpha virt. eigenvalues -- 3.89678 3.90766 3.92975 3.93299 3.94826 Alpha virt. eigenvalues -- 3.94956 3.95292 3.96505 3.97807 3.98413 Alpha virt. eigenvalues -- 3.99434 4.03152 4.07879 4.07961 4.09424 Alpha virt. eigenvalues -- 4.11741 4.15605 4.16643 4.20157 4.20522 Alpha virt. eigenvalues -- 4.23799 4.24618 4.26793 4.29457 4.32400 Alpha virt. eigenvalues -- 4.32890 4.39584 4.41991 4.52081 4.52920 Alpha virt. eigenvalues -- 4.53340 4.57537 4.58456 4.66063 4.67476 Alpha virt. eigenvalues -- 4.82104 4.82430 4.87254 4.89623 5.23567 Alpha virt. eigenvalues -- 5.26768 5.28406 5.29905 5.46983 5.61012 Alpha virt. eigenvalues -- 5.66001 5.86967 7.02164 7.12630 7.13380 Alpha virt. eigenvalues -- 7.14211 7.17378 7.21664 7.24014 7.41736 Alpha virt. eigenvalues -- 7.56894 7.58415 23.67960 23.69315 23.84631 Alpha virt. eigenvalues -- 23.89821 23.99289 23.99535 23.99799 24.02910 Alpha virt. eigenvalues -- 24.04273 24.05467 24.07128 24.09863 24.10191 Alpha virt. eigenvalues -- 24.11611 24.12299 24.19527 24.20586 50.08244 Alpha virt. eigenvalues -- 50.14286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.991493 -2.057977 0.044615 -0.286215 0.244686 0.204624 2 C -2.057977 8.991493 0.409159 -0.089324 -0.281831 0.260208 3 H 0.044615 0.409159 0.600229 -0.156213 -0.022492 0.014793 4 C -0.286215 -0.089324 -0.156213 7.584154 -0.239148 -0.961975 5 C 0.244686 -0.281831 -0.022492 -0.239148 9.610680 -1.279510 6 C 0.204624 0.260208 0.014793 -0.961975 -1.279510 7.699189 7 C 0.006888 -0.313087 -0.001983 -0.467562 0.321110 0.210889 8 C -0.081504 0.047744 0.004552 -0.035082 -0.783465 0.384388 9 C 0.340715 -1.138405 0.043680 0.501003 -1.733688 -0.551977 10 H 0.014614 -0.036289 0.006800 -0.096494 -0.010853 -0.000526 11 H 0.000061 0.004179 -0.000048 0.004989 -0.010692 0.021217 12 H -0.000249 -0.001768 -0.000001 -0.000887 0.020576 -0.068695 13 H 0.000807 0.001028 0.000021 0.024852 -0.052678 0.416632 14 H -0.001680 -0.015975 -0.000234 -0.041150 0.427011 -0.046490 15 O 0.134856 -0.028713 -0.037494 0.034766 -0.093602 0.087869 16 C -0.568805 -0.568805 -0.023826 0.076176 -0.173942 -0.102771 17 O -0.028713 0.134856 -0.004751 0.006252 -0.010500 -0.007854 18 C -0.474672 0.464941 -0.018379 0.002247 -0.085029 -0.031591 19 H 0.005188 -0.013065 0.000023 -0.000832 0.001492 -0.000773 20 H -0.000375 -0.006364 -0.000054 -0.025320 0.012072 0.004339 21 H -0.005081 0.017793 0.000098 -0.004887 0.001187 0.000513 22 C 0.464941 -0.474672 0.031955 0.033840 0.067748 0.020015 23 H 0.017793 -0.005081 -0.000025 -0.004410 0.003555 0.000879 24 H -0.013065 0.005188 -0.000325 0.002030 0.000199 -0.000053 25 H -0.006364 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0.000125 0.009268 -0.105250 -0.011147 -0.015642 32 C -0.000099 0.001392 0.012737 0.083438 0.043470 0.035629 33 H -0.000001 0.000002 -0.000460 0.002162 0.000444 0.000531 34 H 0.000000 0.000000 -0.000001 -0.000052 0.000021 -0.000009 35 H -0.000000 -0.000000 0.000001 -0.000024 0.000009 -0.000001 36 H 0.000000 -0.000000 -0.000003 -0.000001 -0.000018 -0.000044 37 H -0.000000 0.000002 -0.001055 -0.004995 -0.001598 0.002082 19 20 21 22 23 24 1 C 0.005188 -0.000375 -0.005081 0.464941 0.017793 -0.013065 2 C -0.013065 -0.006364 0.017793 -0.474672 -0.005081 0.005188 3 H 0.000023 -0.000054 0.000098 0.031955 -0.000025 -0.000325 4 C -0.000832 -0.025320 -0.004887 0.033840 -0.004410 0.002030 5 C 0.001492 0.012072 0.001187 0.067748 0.003555 0.000199 6 C -0.000773 0.004339 0.000513 0.020015 0.000879 -0.000053 7 C 0.000117 0.000323 -0.000050 0.008203 -0.000048 0.000005 8 C -0.000252 -0.000483 0.000088 -0.015642 0.000056 -0.000003 9 C -0.001268 -0.004102 -0.000103 0.035629 -0.001570 0.000074 10 H 0.000000 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-0.057842 0.186659 -0.160826 0.025214 -0.009314 6 C -0.000317 0.004783 0.011784 0.025214 0.028910 -0.010721 7 C 0.000133 -0.003242 -0.015309 -0.009314 -0.010721 0.005917 8 C -0.000041 0.010053 -0.108732 0.138519 0.056563 -0.021448 9 C 0.004755 0.028272 -0.334752 0.030080 -0.097880 0.046065 10 H 0.000002 0.000022 -0.000787 -0.005585 -0.004945 0.000847 11 H 0.000000 0.000000 0.000788 0.000032 -0.000036 -0.000018 12 H -0.000000 0.000001 -0.000017 -0.000002 0.000005 0.000002 13 H 0.000000 0.000003 -0.000236 -0.000063 -0.000003 -0.000002 14 H -0.000002 0.000554 0.000687 -0.000326 -0.000022 0.000012 15 O -0.004380 -0.004751 0.006252 -0.010500 -0.007854 -0.001048 16 C -0.104264 -0.023826 0.076176 -0.173942 -0.102771 0.021677 17 O -0.005348 -0.037494 0.034766 -0.093602 0.087869 0.004788 18 C -0.011433 0.031955 0.033840 0.067748 0.020015 0.008203 19 H -0.000027 -0.000325 0.002030 0.000199 -0.000053 0.000005 20 H -0.000467 0.001292 0.019967 -0.001764 -0.000317 0.000133 21 H 0.000172 -0.000025 -0.004410 0.003555 0.000879 -0.000048 22 C 0.486420 -0.018379 0.002247 -0.085029 -0.031591 -0.010517 23 H -0.025422 0.000098 -0.004887 0.001187 0.000513 -0.000050 24 H -0.027249 0.000023 -0.000832 0.001492 -0.000773 0.000117 25 H 0.544604 -0.000054 -0.025320 0.012072 0.004339 0.000323 26 H -0.000054 0.600229 -0.156213 -0.022492 0.014793 -0.001983 27 C -0.025320 -0.156213 7.584154 -0.239148 -0.961975 -0.467562 28 C 0.012072 -0.022492 -0.239148 9.610680 -1.279510 0.321110 29 C 0.004339 0.014793 -0.961975 -1.279510 7.699189 0.210889 30 C 0.000323 -0.001983 -0.467562 0.321110 0.210889 5.539680 31 C -0.000483 0.004552 -0.035082 -0.783465 0.384388 0.190273 32 C -0.004102 0.043680 0.501003 -1.733688 -0.551977 0.276576 33 H -0.000001 0.006800 -0.096494 -0.010853 -0.000526 0.024031 34 H 0.000000 -0.000048 0.004989 -0.010692 0.021217 -0.070123 35 H 0.000000 -0.000001 -0.000887 0.020576 -0.068695 0.441909 36 H 0.000002 0.000021 0.024852 -0.052678 0.416632 -0.069325 37 H 0.000253 -0.000234 -0.041150 0.427011 -0.046490 0.016144 31 32 33 34 35 36 1 C 0.047744 -1.138405 -0.036289 0.004179 -0.001768 0.001028 2 C -0.081504 0.340715 0.014614 0.000061 -0.000249 0.000807 3 H 0.010053 0.028272 0.000022 0.000000 0.000001 0.000003 4 C -0.108732 -0.334752 -0.000787 0.000788 -0.000017 -0.000236 5 C 0.138519 0.030080 -0.005585 0.000032 -0.000002 -0.000063 6 C 0.056563 -0.097880 -0.004945 -0.000036 0.000005 -0.000003 7 C -0.021448 0.046065 0.000847 -0.000018 0.000002 -0.000002 8 C 0.003686 -0.147071 -0.004442 -0.000131 0.000085 -0.000052 9 C -0.147071 0.239212 0.008492 -0.001198 -0.000036 -0.000099 10 H -0.004442 0.008492 -0.000058 0.000020 0.000001 -0.000001 11 H -0.000131 -0.001198 0.000020 0.000002 -0.000000 0.000000 12 H 0.000085 -0.000036 0.000001 -0.000000 0.000000 -0.000000 13 H -0.000052 -0.000099 -0.000001 0.000000 -0.000000 0.000000 14 H 0.000125 0.001392 0.000002 0.000000 -0.000000 -0.000000 15 O 0.009268 0.012737 -0.000460 -0.000001 0.000001 -0.000003 16 C -0.105250 0.083438 0.002162 -0.000052 -0.000024 -0.000001 17 O -0.011147 0.043470 0.000444 0.000021 0.000009 -0.000018 18 C -0.015642 0.035629 0.000531 -0.000009 -0.000001 -0.000044 19 H -0.000003 0.000074 -0.000001 -0.000000 -0.000000 0.000000 20 H -0.000041 0.004755 0.000002 0.000000 -0.000000 0.000000 21 H 0.000056 -0.001570 -0.000000 -0.000000 0.000000 -0.000000 22 C 0.019667 -0.010043 -0.000064 0.000007 -0.000012 0.000122 23 H 0.000088 -0.000103 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000252 -0.001268 0.000000 0.000000 0.000000 -0.000000 25 H -0.000483 -0.004102 -0.000001 0.000000 0.000000 0.000002 26 H 0.004552 0.043680 0.006800 -0.000048 -0.000001 0.000021 27 C -0.035082 0.501003 -0.096494 0.004989 -0.000887 0.024852 28 C -0.783465 -1.733688 -0.010853 -0.010692 0.020576 -0.052678 29 C 0.384388 -0.551977 -0.000526 0.021217 -0.068695 0.416632 30 C 0.190273 0.276576 0.024031 -0.070123 0.441909 -0.069325 31 C 6.756036 -0.401150 -0.064335 0.418116 -0.061773 0.011184 32 C -0.401150 8.761880 0.511189 -0.025377 0.011060 0.007763 33 H -0.064335 0.511189 0.554430 -0.005604 -0.000376 0.000086 34 H 0.418116 -0.025377 -0.005604 0.568893 -0.005224 -0.000371 35 H -0.061773 0.011060 -0.000376 -0.005224 0.570326 -0.005376 36 H 0.011184 0.007763 0.000086 -0.000371 -0.005376 0.570920 37 H 0.002522 0.008335 -0.000364 0.000085 -0.000356 -0.005229 37 1 C -0.015975 2 C -0.001680 3 H 0.000554 4 C 0.000687 5 C -0.000326 6 C -0.000022 7 C 0.000012 8 C 0.000125 9 C 0.001392 10 H 0.000002 11 H 0.000000 12 H -0.000000 13 H -0.000000 14 H 0.000002 15 O -0.001055 16 C -0.004995 17 O -0.001598 18 C 0.002082 19 H -0.000001 20 H -0.000002 21 H 0.000002 22 C -0.003460 23 H -0.000015 24 H 0.000154 25 H 0.000253 26 H -0.000234 27 C -0.041150 28 C 0.427011 29 C -0.046490 30 C 0.016144 31 C 0.002522 32 C 0.008335 33 H -0.000364 34 H 0.000085 35 H -0.000356 36 H -0.005229 37 H 0.541703 Mulliken charges: 1 1 C 0.207780 2 C 0.207780 3 H 0.088530 4 C 0.577612 5 C -0.077668 6 C -0.286678 7 C -0.121793 8 C -0.210923 9 C -0.547097 10 H 0.107510 11 H 0.100472 12 H 0.100823 13 H 0.100082 14 H 0.121887 15 O -0.328590 16 C 0.096575 17 O -0.328590 18 C -0.308500 19 H 0.145358 20 H 0.143075 21 H 0.139834 22 C -0.308500 23 H 0.139834 24 H 0.145358 25 H 0.143075 26 H 0.088530 27 C 0.577612 28 C -0.077668 29 C -0.286678 30 C -0.121793 31 C -0.210923 32 C -0.547097 33 H 0.107510 34 H 0.100472 35 H 0.100823 36 H 0.100082 37 H 0.121887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296310 2 C 0.296310 4 C 0.577612 5 C 0.044219 6 C -0.186596 7 C -0.020971 8 C -0.110452 9 C -0.439587 15 O -0.328590 16 C 0.096575 17 O -0.328590 18 C 0.119767 22 C 0.119767 27 C 0.577612 28 C 0.044219 29 C -0.186596 30 C -0.020971 31 C -0.110452 32 C -0.439587 Electronic spatial extent (au): = 5220.8869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6944 Tot= 0.6944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7582 YY= -108.6523 ZZ= -102.1177 XY= -7.5300 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9155 YY= 0.1905 ZZ= 6.7250 XY= -7.5300 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 21.6546 XYY= 0.0000 XXY= -0.0000 XXZ= 5.5994 XZZ= -0.0000 YZZ= 0.0000 YYZ= -18.6725 XYZ= -12.3189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -637.1051 YYYY= -3289.5918 ZZZZ= -2912.7054 XXXY= -266.9440 XXXZ= -0.0000 YYYX= -343.2111 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -755.8600 XXZZ= -614.4636 YYZZ= -1024.1609 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -47.1550 N-N= 1.409481824560D+03 E-N=-4.702436051831D+03 KE= 8.056746927291D+02 Symmetry A KE= 4.197828063132D+02 Symmetry B KE= 3.858918864159D+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 -0.003287040 0.003298552 -0.000325663 2 6 0.004104916 0.002198806 0.000325663 3 1 -0.003634991 -0.000059639 -0.000647131 4 6 -0.001366614 0.001958252 0.000322070 5 6 0.001802882 0.001561801 0.000832287 6 6 0.001414206 0.000060549 -0.000079416 7 6 0.000843901 -0.001251998 -0.000727272 8 6 -0.000768543 -0.001471197 -0.000303204 9 6 -0.001865988 -0.000893588 0.000154619 10 1 -0.002111887 0.000052492 0.000514212 11 1 -0.001200087 -0.001802742 -0.000592929 12 1 0.001112357 -0.001762225 -0.000913778 13 1 0.002208669 0.000220687 -0.000274906 14 1 0.000378848 0.002095428 0.000300162 15 8 0.000480620 0.000954922 -0.000727383 16 6 -0.000869724 -0.005845857 0.000000000 17 8 -0.000181819 0.001053477 0.000727383 18 6 -0.000208023 -0.000256281 0.000080541 19 1 0.001172250 0.000857770 -0.001626796 20 1 0.001453575 -0.001327991 0.000766218 21 1 -0.000069308 0.001295147 0.001827598 22 6 0.000124408 -0.000305739 -0.000080541 23 1 0.000443335 0.001218878 -0.001827598 24 1 -0.000871776 0.001161872 0.001626796 25 1 -0.001777210 -0.000847327 -0.000766218 26 1 0.003460198 -0.001115234 0.000647131 27 6 0.001877490 0.001475607 -0.000322070 28 6 -0.001270145 0.002018994 -0.000832287 29 6 -0.001335331 0.000469614 0.000079416 30 6 -0.001171819 -0.000952107 0.000727272 31 6 0.000306979 -0.001631209 0.000303204 32 6 0.001525041 -0.001398092 -0.000154619 33 1 0.002035702 -0.000564570 -0.000514212 34 1 0.000623317 -0.002074021 0.000592929 35 1 -0.001577180 -0.001362086 0.000913778 36 1 -0.002048768 0.000854092 0.000274906 37 1 0.000247557 0.002114961 -0.000300162 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845857 RMS 0.001455981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004244947 RMS 0.001279967 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 --- 0.00420 0.00420 0.00651 0.00651 0.00817 Eigenvalues --- 0.01335 0.01510 0.01510 0.02093 0.02093 Eigenvalues --- 0.02116 0.02116 0.02123 0.02123 0.02136 Eigenvalues --- 0.02136 0.02139 0.02139 0.02143 0.02143 Eigenvalues --- 0.02146 0.02146 0.02148 0.02148 0.04587 Eigenvalues --- 0.04616 0.04976 0.04979 0.05299 0.05683 Eigenvalues --- 0.05683 0.05723 0.05723 0.07585 0.08643 Eigenvalues --- 0.08717 0.09313 0.13934 0.14981 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 --- 0.16245 0.19382 0.20331 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23470 0.23470 0.24980 Eigenvalues --- 0.24980 0.25848 0.29784 0.29784 0.31480 Eigenvalues --- 0.31480 0.33340 0.33340 0.34276 0.34276 Eigenvalues --- 0.34303 0.34303 0.34349 0.34349 0.35128 Eigenvalues --- 0.35128 0.35160 0.35160 0.35182 0.35182 Eigenvalues --- 0.35183 0.35183 0.35382 0.35382 0.36192 Eigenvalues --- 0.37942 0.40942 0.41264 0.41876 0.41876 Eigenvalues --- 0.41910 0.41910 0.45737 0.45737 0.45933 Eigenvalues --- 0.45933 0.46293 0.46293 0.46437 0.46437 RFO step: Lambda=-1.17955351D-03 EMin= 4.20294049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05723431 RMS(Int)= 0.00095638 Iteration 2 RMS(Cart)= 0.00164420 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001081 ClnCor: largest displacement from symmetrization is 6.97D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93372 -0.00096 0.00000 -0.00528 -0.00530 2.92842 R2 2.69177 0.00091 0.00000 0.00181 0.00180 2.69357 R3 2.08459 -0.00366 0.00000 -0.01092 -0.01092 2.07367 R4 2.85106 -0.00148 0.00000 -0.00469 -0.00469 2.84636 R5 2.08459 -0.00366 0.00000 -0.01092 -0.01092 2.07367 R6 2.85106 -0.00148 0.00000 -0.00469 -0.00469 2.84636 R7 2.69177 0.00091 0.00000 0.00181 0.00180 2.69357 R8 2.64637 -0.00372 0.00000 -0.00814 -0.00814 2.63823 R9 2.64576 -0.00424 0.00000 -0.00930 -0.00930 2.63646 R10 2.63578 -0.00371 0.00000 -0.00793 -0.00793 2.62785 R11 2.05059 -0.00201 0.00000 -0.00567 -0.00567 2.04492 R12 2.63933 -0.00412 0.00000 -0.00888 -0.00889 2.63044 R13 2.05415 -0.00223 0.00000 -0.00634 -0.00634 2.04782 R14 2.63758 -0.00412 0.00000 -0.00888 -0.00888 2.62869 R15 2.05379 -0.00228 0.00000 -0.00645 -0.00645 2.04734 R16 2.63724 -0.00387 0.00000 -0.00836 -0.00836 2.62889 R17 2.05380 -0.00224 0.00000 -0.00636 -0.00636 2.04744 R18 2.05467 -0.00215 0.00000 -0.00611 -0.00611 2.04856 R19 2.70970 0.00057 0.00000 0.00244 0.00245 2.71216 R20 2.70970 0.00057 0.00000 0.00244 0.00245 2.71216 R21 2.88397 -0.00256 0.00000 -0.00855 -0.00855 2.87542 R22 2.88397 -0.00256 0.00000 -0.00855 -0.00855 2.87542 R23 2.06866 -0.00216 0.00000 -0.00627 -0.00627 2.06239 R24 2.06746 -0.00210 0.00000 -0.00610 -0.00610 2.06135 R25 2.06821 -0.00221 0.00000 -0.00641 -0.00641 2.06181 R26 2.06821 -0.00221 0.00000 -0.00641 -0.00641 2.06181 R27 2.06866 -0.00216 0.00000 -0.00627 -0.00627 2.06239 R28 2.06746 -0.00210 0.00000 -0.00610 -0.00610 2.06135 R29 2.64637 -0.00372 0.00000 -0.00814 -0.00814 2.63823 R30 2.64576 -0.00424 0.00000 -0.00930 -0.00930 2.63646 R31 2.63578 -0.00371 0.00000 -0.00793 -0.00793 2.62785 R32 2.05059 -0.00201 0.00000 -0.00567 -0.00567 2.04492 R33 2.63933 -0.00412 0.00000 -0.00888 -0.00889 2.63044 R34 2.05415 -0.00223 0.00000 -0.00634 -0.00634 2.04782 R35 2.63758 -0.00412 0.00000 -0.00888 -0.00888 2.62869 R36 2.05379 -0.00228 0.00000 -0.00645 -0.00645 2.04734 R37 2.63724 -0.00387 0.00000 -0.00836 -0.00836 2.62889 R38 2.05380 -0.00224 0.00000 -0.00636 -0.00636 2.04744 R39 2.05467 -0.00215 0.00000 -0.00611 -0.00611 2.04856 A1 1.77566 -0.00021 0.00000 -0.00364 -0.00366 1.77200 A2 1.88834 0.00061 0.00000 0.00700 0.00701 1.89535 A3 2.01539 0.00005 0.00000 0.00230 0.00230 2.01769 A4 1.92592 -0.00029 0.00000 -0.00504 -0.00504 1.92088 A5 1.93925 0.00031 0.00000 0.00247 0.00250 1.94174 A6 1.91452 -0.00044 0.00000 -0.00326 -0.00328 1.91124 A7 1.88834 0.00061 0.00000 0.00700 0.00701 1.89535 A8 2.01539 0.00005 0.00000 0.00230 0.00230 2.01769 A9 1.77566 -0.00021 0.00000 -0.00364 -0.00366 1.77200 A10 1.91452 -0.00044 0.00000 -0.00326 -0.00328 1.91124 A11 1.92592 -0.00029 0.00000 -0.00504 -0.00504 1.92088 A12 1.93925 0.00031 0.00000 0.00247 0.00250 1.94174 A13 2.11224 0.00121 0.00000 0.00495 0.00493 2.11717 A14 2.09224 -0.00084 0.00000 -0.00320 -0.00323 2.08901 A15 2.07803 -0.00036 0.00000 -0.00137 -0.00138 2.07665 A16 2.10100 0.00015 0.00000 0.00073 0.00073 2.10173 A17 2.07869 0.00057 0.00000 0.00371 0.00370 2.08239 A18 2.10325 -0.00071 0.00000 -0.00426 -0.00428 2.09897 A19 2.09912 -0.00001 0.00000 -0.00002 -0.00002 2.09910 A20 2.08905 0.00010 0.00000 0.00062 0.00062 2.08967 A21 2.09501 -0.00009 0.00000 -0.00059 -0.00060 2.09441 A22 2.08819 -0.00010 0.00000 -0.00051 -0.00051 2.08767 A23 2.09761 0.00004 0.00000 0.00020 0.00020 2.09781 A24 2.09736 0.00006 0.00000 0.00031 0.00031 2.09767 A25 2.09571 0.00008 0.00000 0.00021 0.00021 2.09592 A26 2.09743 -0.00012 0.00000 -0.00063 -0.00063 2.09680 A27 2.09001 0.00004 0.00000 0.00041 0.00041 2.09043 A28 2.10428 0.00024 0.00000 0.00094 0.00094 2.10522 A29 2.08693 0.00013 0.00000 0.00107 0.00106 2.08800 A30 2.09197 -0.00037 0.00000 -0.00201 -0.00202 2.08996 A31 1.89521 0.00095 0.00000 0.00493 0.00491 1.90012 A32 1.85635 -0.00152 0.00000 -0.01044 -0.01043 1.84592 A33 1.88744 0.00061 0.00000 0.00277 0.00277 1.89021 A34 1.92628 0.00088 0.00000 0.00463 0.00463 1.93091 A35 1.92628 0.00088 0.00000 0.00463 0.00463 1.93091 A36 1.88744 0.00061 0.00000 0.00277 0.00277 1.89021 A37 1.97647 -0.00147 0.00000 -0.00475 -0.00475 1.97172 A38 1.89521 0.00095 0.00000 0.00493 0.00491 1.90012 A39 1.92493 -0.00018 0.00000 -0.00154 -0.00154 1.92339 A40 1.92031 -0.00009 0.00000 0.00032 0.00032 1.92063 A41 1.92564 -0.00036 0.00000 -0.00269 -0.00269 1.92295 A42 1.89543 0.00024 0.00000 0.00241 0.00241 1.89784 A43 1.89921 0.00008 0.00000 -0.00126 -0.00127 1.89794 A44 1.89773 0.00033 0.00000 0.00289 0.00289 1.90062 A45 1.92564 -0.00036 0.00000 -0.00269 -0.00269 1.92295 A46 1.92493 -0.00018 0.00000 -0.00154 -0.00154 1.92339 A47 1.92031 -0.00009 0.00000 0.00032 0.00032 1.92063 A48 1.89921 0.00008 0.00000 -0.00126 -0.00127 1.89794 A49 1.89773 0.00033 0.00000 0.00289 0.00289 1.90062 A50 1.89543 0.00024 0.00000 0.00241 0.00241 1.89784 A51 2.11224 0.00121 0.00000 0.00495 0.00493 2.11717 A52 2.09224 -0.00084 0.00000 -0.00320 -0.00323 2.08901 A53 2.07803 -0.00036 0.00000 -0.00137 -0.00138 2.07665 A54 2.10100 0.00015 0.00000 0.00073 0.00073 2.10173 A55 2.07869 0.00057 0.00000 0.00371 0.00370 2.08239 A56 2.10325 -0.00071 0.00000 -0.00426 -0.00428 2.09897 A57 2.09912 -0.00001 0.00000 -0.00002 -0.00002 2.09910 A58 2.08905 0.00010 0.00000 0.00062 0.00062 2.08967 A59 2.09501 -0.00009 0.00000 -0.00059 -0.00060 2.09441 A60 2.08819 -0.00010 0.00000 -0.00051 -0.00051 2.08767 A61 2.09761 0.00004 0.00000 0.00020 0.00020 2.09781 A62 2.09736 0.00006 0.00000 0.00031 0.00031 2.09767 A63 2.09571 0.00008 0.00000 0.00021 0.00021 2.09592 A64 2.09743 -0.00012 0.00000 -0.00063 -0.00063 2.09680 A65 2.09001 0.00004 0.00000 0.00041 0.00041 2.09043 A66 2.10428 0.00024 0.00000 0.00094 0.00094 2.10522 A67 2.08693 0.00013 0.00000 0.00107 0.00106 2.08800 A68 2.09197 -0.00037 0.00000 -0.00201 -0.00202 2.08996 D1 1.40823 0.00004 0.00000 -0.01336 -0.01335 1.39488 D2 -2.72239 -0.00003 0.00000 -0.01051 -0.01049 -2.73288 D3 -0.62052 0.00023 0.00000 -0.00874 -0.00871 -0.62923 D4 -2.84621 -0.00015 0.00000 -0.01798 -0.01800 -2.86421 D5 -0.69364 -0.00022 0.00000 -0.01513 -0.01513 -0.70877 D6 1.40823 0.00004 0.00000 -0.01336 -0.01335 1.39488 D7 -0.69364 -0.00022 0.00000 -0.01513 -0.01513 -0.70877 D8 1.45893 -0.00030 0.00000 -0.01228 -0.01227 1.44666 D9 -2.72239 -0.00003 0.00000 -0.01051 -0.01049 -2.73288 D10 0.51365 0.00027 0.00000 0.00987 0.00989 0.52355 D11 -1.48748 -0.00020 0.00000 0.00574 0.00575 -1.48173 D12 2.66813 0.00036 0.00000 0.01167 0.01168 2.67980 D13 1.45820 -0.00045 0.00000 -0.04559 -0.04558 1.41262 D14 -1.64353 -0.00062 0.00000 -0.05668 -0.05668 -1.70021 D15 -0.55208 -0.00043 0.00000 -0.04416 -0.04415 -0.59624 D16 2.62937 -0.00061 0.00000 -0.05525 -0.05525 2.57412 D17 -2.68629 0.00004 0.00000 -0.03721 -0.03721 -2.72350 D18 0.49517 -0.00014 0.00000 -0.04830 -0.04831 0.44686 D19 1.45820 -0.00045 0.00000 -0.04559 -0.04558 1.41262 D20 -1.64353 -0.00062 0.00000 -0.05668 -0.05668 -1.70021 D21 -2.68629 0.00004 0.00000 -0.03721 -0.03721 -2.72350 D22 0.49517 -0.00014 0.00000 -0.04830 -0.04831 0.44686 D23 -0.55208 -0.00043 0.00000 -0.04416 -0.04415 -0.59624 D24 2.62937 -0.00061 0.00000 -0.05525 -0.05525 2.57412 D25 0.51365 0.00027 0.00000 0.00987 0.00989 0.52355 D26 -1.48748 -0.00020 0.00000 0.00574 0.00575 -1.48173 D27 2.66813 0.00036 0.00000 0.01167 0.01168 2.67980 D28 -3.09858 -0.00011 0.00000 -0.00737 -0.00739 -3.10597 D29 0.06673 -0.00030 0.00000 -0.01618 -0.01622 0.05051 D30 0.00347 0.00005 0.00000 0.00359 0.00359 0.00706 D31 -3.11441 -0.00014 0.00000 -0.00522 -0.00524 -3.11965 D32 3.09278 0.00018 0.00000 0.00869 0.00866 3.10144 D33 -0.04833 0.00006 0.00000 0.00352 0.00349 -0.04484 D34 -0.00973 -0.00002 0.00000 -0.00233 -0.00233 -0.01206 D35 3.13234 -0.00015 0.00000 -0.00750 -0.00749 3.12485 D36 0.00425 -0.00003 0.00000 -0.00193 -0.00193 0.00232 D37 -3.13267 -0.00007 0.00000 -0.00355 -0.00354 -3.13621 D38 3.12179 0.00018 0.00000 0.00712 0.00709 3.12888 D39 -0.01513 0.00014 0.00000 0.00550 0.00548 -0.00965 D40 -0.00577 -0.00002 0.00000 -0.00103 -0.00104 -0.00681 D41 -3.13970 -0.00000 0.00000 0.00007 0.00007 -3.13963 D42 3.13113 0.00003 0.00000 0.00059 0.00058 3.13172 D43 -0.00279 0.00004 0.00000 0.00169 0.00169 -0.00111 D44 -0.00046 0.00004 0.00000 0.00229 0.00230 0.00184 D45 -3.13325 0.00004 0.00000 0.00203 0.00203 -3.13122 D46 3.13347 0.00003 0.00000 0.00119 0.00119 3.13466 D47 0.00068 0.00002 0.00000 0.00093 0.00093 0.00161 D48 0.00827 -0.00002 0.00000 -0.00059 -0.00060 0.00768 D49 -3.13380 0.00010 0.00000 0.00459 0.00457 -3.12922 D50 3.14110 -0.00001 0.00000 -0.00034 -0.00034 3.14077 D51 -0.00097 0.00011 0.00000 0.00485 0.00484 0.00387 D52 -0.21491 -0.00001 0.00000 -0.00377 -0.00377 -0.21868 D53 -2.28398 -0.00054 0.00000 -0.00505 -0.00504 -2.28902 D54 1.82843 0.00031 0.00000 -0.00400 -0.00401 1.82442 D55 -0.21491 -0.00001 0.00000 -0.00377 -0.00377 -0.21868 D56 1.82843 0.00031 0.00000 -0.00400 -0.00401 1.82442 D57 -2.28398 -0.00054 0.00000 -0.00505 -0.00504 -2.28902 D58 -1.02645 -0.00065 0.00000 -0.00697 -0.00696 -1.03341 D59 1.06414 -0.00052 0.00000 -0.00476 -0.00475 1.05939 D60 -3.12515 -0.00040 0.00000 -0.00267 -0.00267 -3.12782 D61 -3.05045 0.00034 0.00000 0.00142 0.00142 -3.04903 D62 -0.95985 0.00047 0.00000 0.00364 0.00363 -0.95622 D63 1.13404 0.00059 0.00000 0.00572 0.00571 1.13976 D64 1.11399 -0.00007 0.00000 -0.00223 -0.00222 1.11177 D65 -3.07860 0.00006 0.00000 -0.00001 -0.00001 -3.07861 D66 -0.98470 0.00018 0.00000 0.00207 0.00207 -0.98263 D67 1.13404 0.00059 0.00000 0.00572 0.00571 1.13976 D68 -3.05045 0.00034 0.00000 0.00142 0.00142 -3.04903 D69 -0.95985 0.00047 0.00000 0.00364 0.00363 -0.95622 D70 -3.12515 -0.00040 0.00000 -0.00267 -0.00267 -3.12782 D71 -1.02645 -0.00065 0.00000 -0.00697 -0.00696 -1.03341 D72 1.06414 -0.00052 0.00000 -0.00476 -0.00475 1.05939 D73 -0.98470 0.00018 0.00000 0.00207 0.00207 -0.98263 D74 1.11399 -0.00007 0.00000 -0.00223 -0.00222 1.11177 D75 -3.07860 0.00006 0.00000 -0.00001 -0.00001 -3.07861 D76 -3.09858 -0.00011 0.00000 -0.00737 -0.00739 -3.10597 D77 0.06673 -0.00030 0.00000 -0.01618 -0.01622 0.05051 D78 0.00347 0.00005 0.00000 0.00359 0.00359 0.00706 D79 -3.11441 -0.00014 0.00000 -0.00522 -0.00524 -3.11965 D80 3.09278 0.00018 0.00000 0.00869 0.00866 3.10144 D81 -0.04833 0.00006 0.00000 0.00352 0.00349 -0.04484 D82 -0.00973 -0.00002 0.00000 -0.00233 -0.00233 -0.01206 D83 3.13234 -0.00015 0.00000 -0.00750 -0.00749 3.12485 D84 0.00425 -0.00003 0.00000 -0.00193 -0.00193 0.00232 D85 -3.13267 -0.00007 0.00000 -0.00355 -0.00354 -3.13621 D86 3.12179 0.00018 0.00000 0.00712 0.00709 3.12888 D87 -0.01513 0.00014 0.00000 0.00550 0.00548 -0.00965 D88 -0.00577 -0.00002 0.00000 -0.00103 -0.00104 -0.00681 D89 -3.13970 -0.00000 0.00000 0.00007 0.00007 -3.13963 D90 3.13113 0.00003 0.00000 0.00059 0.00058 3.13172 D91 -0.00279 0.00004 0.00000 0.00169 0.00169 -0.00111 D92 -0.00046 0.00004 0.00000 0.00229 0.00230 0.00184 D93 -3.13325 0.00004 0.00000 0.00203 0.00203 -3.13122 D94 3.13347 0.00003 0.00000 0.00119 0.00119 3.13466 D95 0.00068 0.00002 0.00000 0.00093 0.00093 0.00161 D96 0.00827 -0.00002 0.00000 -0.00059 -0.00060 0.00768 D97 -3.13380 0.00010 0.00000 0.00459 0.00457 -3.12922 D98 3.14110 -0.00001 0.00000 -0.00034 -0.00034 3.14077 D99 -0.00097 0.00011 0.00000 0.00485 0.00484 0.00387 Item Value Threshold Converged? Maximum Force 0.004245 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.224588 0.001800 NO RMS Displacement 0.057056 0.001200 NO Predicted change in Energy=-6.100370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001442 -0.000877 0.001403 2 6 0 -0.001635 -0.000419 1.551052 3 1 0 1.037674 -0.009676 1.903048 4 6 0 -0.742349 1.139186 2.200185 5 6 0 -2.131059 1.114848 2.341484 6 6 0 -2.800476 2.195417 2.905409 7 6 0 -2.091592 3.314608 3.332579 8 6 0 -0.707201 3.343387 3.199773 9 6 0 -0.037514 2.259629 2.640954 10 1 0 1.042513 2.283163 2.550662 11 1 0 -0.146064 4.206199 3.538251 12 1 0 -2.614165 4.155049 3.773427 13 1 0 -3.878148 2.162535 3.014299 14 1 0 -2.681005 0.240009 2.020217 15 8 0 -0.625111 -1.250348 1.835043 16 6 0 -0.322982 -2.170926 0.776228 17 8 0 0.234050 -1.378170 -0.282588 18 6 0 -1.620827 -2.827233 0.328854 19 1 0 -2.086317 -3.350891 1.165624 20 1 0 -2.314402 -2.070676 -0.040559 21 1 0 -1.423962 -3.545554 -0.468437 22 6 0 0.727597 -3.176622 1.223602 23 1 0 0.330148 -3.806524 2.020892 24 1 0 1.020485 -3.813109 0.386832 25 1 0 1.611374 -2.654738 1.593015 26 1 0 -0.995549 0.292819 -0.350592 27 6 0 1.041825 0.873743 -0.647730 28 6 0 2.363305 0.446194 -0.789029 29 6 0 3.318292 1.285091 -1.352954 30 6 0 2.965916 2.562171 -1.780124 31 6 0 1.649861 2.992712 -1.647317 32 6 0 0.693687 2.150844 -1.088499 33 1 0 -0.332713 2.487764 -0.998207 34 1 0 1.364199 3.981508 -1.985795 35 1 0 3.710516 3.214087 -2.220971 36 1 0 4.339718 0.939913 -1.461843 37 1 0 2.634759 -0.550850 -0.467762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549653 0.000000 3 H 2.165665 1.097337 0.000000 4 C 2.586042 1.506231 2.139312 0.000000 5 C 3.356841 2.530425 3.390818 1.396092 0.000000 6 C 4.594312 3.806506 4.538563 2.418439 1.390597 7 C 5.144897 4.304784 4.784007 2.799148 2.413041 8 C 4.681436 3.794356 3.996137 2.420519 2.780362 9 C 3.475433 2.509381 2.617304 1.395157 2.404815 10 H 3.577624 2.702631 2.382549 2.148779 3.388255 11 H 5.498231 4.654617 4.674262 3.398904 3.863794 12 H 6.192034 5.388151 5.846296 3.882552 3.395095 13 H 5.367412 4.674058 5.488049 3.397537 2.145379 14 H 3.365882 2.730741 3.728893 2.144596 1.082126 15 O 2.305641 1.425375 2.075751 2.420113 2.849301 16 C 2.326954 2.326954 2.791435 3.627721 4.063924 17 O 1.425375 2.305641 2.701035 3.668051 4.323729 18 C 3.275251 3.479429 4.181428 4.472816 4.455449 19 H 4.115427 3.964860 4.633231 4.799725 4.618168 20 H 3.106278 3.488278 4.388820 4.218471 3.981873 21 H 3.849319 4.320802 4.917928 5.434421 5.487713 22 C 3.479429 3.275251 3.253820 4.662688 5.276201 23 H 4.320802 3.849319 3.864005 5.063837 5.511826 24 H 3.964860 4.115427 4.094546 5.560671 6.167468 25 H 3.488278 3.106278 2.724262 4.505832 5.364307 26 H 1.097337 2.165665 3.050310 2.699428 3.035192 27 C 1.506231 2.586042 2.699428 3.371106 4.365859 28 C 2.530425 3.356841 3.035192 4.365859 5.517836 29 C 3.806506 4.594312 4.180811 5.397675 6.585839 30 C 4.304784 5.144897 4.888586 5.623076 6.712790 31 C 3.794356 4.681436 4.689797 4.895049 5.807948 32 C 2.509381 3.475433 3.706146 3.728417 4.562593 33 H 2.702631 3.577624 4.066010 3.495164 4.033916 34 H 4.654617 5.498231 5.582049 5.480764 6.257788 35 H 5.388151 6.192034 5.877437 6.609073 7.703688 36 H 4.674058 5.367412 4.809128 6.267182 7.507787 37 H 2.730741 3.365882 2.909345 4.623746 5.777494 6 7 8 9 10 6 C 0.000000 7 C 1.391969 0.000000 8 C 2.405470 1.391045 0.000000 9 C 2.776332 2.410511 1.391147 0.000000 10 H 3.860325 3.390854 2.146373 1.084050 0.000000 11 H 3.389637 2.149958 1.083461 2.146174 2.467005 12 H 2.151354 1.083407 2.150439 3.393264 4.286071 13 H 1.083659 2.149501 3.388764 3.859959 4.943927 14 H 2.149758 3.394533 3.862409 3.384113 4.280238 15 O 4.213216 5.023146 4.792872 3.648931 3.972251 16 C 5.453103 6.305077 6.035631 4.815445 4.985188 17 O 5.669409 6.363978 5.941876 4.674872 4.699604 18 C 5.766907 6.853189 6.866836 5.807655 6.176242 19 H 5.856484 7.008894 7.131134 6.152408 6.591697 20 H 5.207163 6.358380 6.511139 5.579093 6.077765 21 H 6.799733 7.871167 7.837539 6.729836 7.012303 22 C 6.643386 7.384557 6.962357 5.669842 5.627568 23 H 6.826893 7.635173 7.320319 6.108834 6.154056 24 H 7.552838 8.316658 7.881178 6.563427 6.468939 25 H 6.686613 7.236790 6.628345 5.288479 5.061972 26 H 4.180811 4.888586 4.689797 3.706146 4.066010 27 C 5.397675 5.623076 4.895049 3.728417 3.495164 28 C 6.585839 6.712790 5.807948 4.562593 4.033916 29 C 7.510104 7.439086 6.416268 5.306831 4.627476 30 C 7.439086 7.230788 6.237103 5.353322 4.746897 31 C 6.416268 6.237103 5.401203 4.666253 4.300623 32 C 5.306831 5.353322 4.666253 3.802014 3.658235 33 H 4.627476 4.746897 4.300623 3.658235 3.811506 34 H 6.667722 6.377489 5.620321 5.131908 4.854617 35 H 8.349280 8.032216 6.994098 6.212652 5.545570 36 H 8.463543 8.365848 7.278650 6.142862 5.364334 37 H 6.961468 7.191853 6.307502 4.970307 4.435962 11 12 13 14 15 11 H 0.000000 12 H 2.479808 0.000000 13 H 4.287137 2.478717 0.000000 14 H 4.945808 4.290192 2.473349 0.000000 15 O 5.736228 6.077168 4.860110 2.546007 0.000000 16 C 6.951820 7.365506 6.035483 3.594494 1.435213 17 O 6.777055 7.428331 6.349507 4.052032 2.288855 18 C 7.870472 7.848825 6.099582 3.659599 2.397212 19 H 8.154971 7.963566 6.084910 3.738789 2.644906 20 H 7.543788 7.307256 5.449545 3.117766 2.654153 21 H 8.819084 8.871825 7.122834 4.701494 3.348455 22 C 7.786330 8.451176 7.275032 4.891475 2.431915 23 H 8.169020 8.667583 7.370636 5.043954 2.735159 24 H 8.694917 9.389954 8.161404 5.726844 3.372395 25 H 7.344725 8.305574 7.440498 5.194860 2.651934 26 H 5.582049 5.877437 4.809128 2.909345 2.701035 27 C 5.480764 6.609073 6.267182 4.623746 3.668051 28 C 6.257788 7.703688 7.507787 5.777494 4.323729 29 C 6.667722 8.349280 8.463543 6.961468 5.669409 30 C 6.377489 8.032216 8.365848 7.191853 6.363978 31 C 5.620321 6.994098 7.278650 6.307502 5.941876 32 C 5.131908 6.212652 6.142862 4.970307 4.674872 33 H 4.854617 5.545570 5.364334 4.435962 4.699604 34 H 5.731183 7.001867 7.469391 6.812535 6.777055 35 H 7.001867 8.764691 9.279097 8.227051 7.428331 36 H 7.469391 9.279097 9.437372 7.867984 6.349507 37 H 6.812535 8.227051 7.867984 5.922233 4.052032 16 17 18 19 20 16 C 0.000000 17 O 1.435213 0.000000 18 C 1.521606 2.431915 0.000000 19 H 2.157151 3.372395 1.091367 0.000000 20 H 2.154750 2.651934 1.090821 1.773654 0.000000 21 H 2.156606 2.735159 1.091061 1.773911 1.775170 22 C 1.521606 2.397212 2.537270 2.819901 3.474907 23 H 2.156606 3.348455 2.761939 2.603534 3.775764 24 H 2.157151 2.644906 2.819901 3.236107 3.786847 25 H 2.154750 2.654153 3.474907 3.786847 4.292017 26 H 2.791435 2.075751 3.253820 4.094546 2.724262 27 C 3.627721 2.420113 4.662688 5.560671 4.505832 28 C 4.063924 2.849301 5.276201 6.167468 5.364307 29 C 5.453103 4.213216 6.643386 7.552838 6.686613 30 C 6.305077 5.023146 7.384557 8.316658 7.236790 31 C 6.035631 4.792872 6.962357 7.881178 6.628345 32 C 4.815445 3.648931 5.669842 6.563427 5.288479 33 H 4.985188 3.972251 5.627568 6.468939 5.061972 34 H 6.951820 5.736228 7.786330 8.694917 7.344725 35 H 7.365506 6.077168 8.451176 9.389954 8.305574 36 H 6.035483 4.860110 7.275032 8.161404 7.440498 37 H 3.594494 2.546007 4.891475 5.726844 5.194860 21 22 23 24 25 21 H 0.000000 22 C 2.761939 0.000000 23 H 3.056430 1.091061 0.000000 24 H 2.603534 1.091367 1.773911 0.000000 25 H 3.775764 1.090821 1.775170 1.773654 0.000000 26 H 3.864005 4.181428 4.917928 4.633231 4.388820 27 C 5.063837 4.472816 5.434421 4.799725 4.218471 28 C 5.511826 4.455449 5.487713 4.618168 3.981873 29 C 6.826893 5.766907 6.799733 5.856484 5.207163 30 C 7.635173 6.853189 7.871167 7.008894 6.358380 31 C 7.320319 6.866836 7.837539 7.131134 6.511139 32 C 6.108834 5.807655 6.729836 6.152408 5.579093 33 H 6.154056 6.176242 7.012303 6.591697 6.077765 34 H 8.169020 7.870472 8.819084 8.154971 7.543788 35 H 8.667583 7.848825 8.871825 7.963566 7.307256 36 H 7.370636 6.099582 7.122834 6.084910 5.449545 37 H 5.043954 3.659599 4.701494 3.738789 3.117766 26 27 28 29 30 26 H 0.000000 27 C 2.139312 0.000000 28 C 3.390818 1.396092 0.000000 29 C 4.538563 2.418439 1.390597 0.000000 30 C 4.784007 2.799148 2.413041 1.391969 0.000000 31 C 3.996137 2.420519 2.780362 2.405470 1.391045 32 C 2.617304 1.395157 2.404815 2.776332 2.410511 33 H 2.382549 2.148779 3.388255 3.860325 3.390854 34 H 4.674262 3.398904 3.863794 3.389637 2.149958 35 H 5.846296 3.882552 3.395095 2.151354 1.083407 36 H 5.488049 3.397537 2.145379 1.083659 2.149501 37 H 3.728893 2.144596 1.082126 2.149758 3.394533 31 32 33 34 35 31 C 0.000000 32 C 1.391147 0.000000 33 H 2.146373 1.084050 0.000000 34 H 1.083461 2.146174 2.467005 0.000000 35 H 2.150439 3.393264 4.286071 2.479808 0.000000 36 H 3.388764 3.859959 4.943927 4.287137 2.478717 37 H 3.862409 3.384113 4.280238 4.945808 4.290192 36 37 36 H 0.000000 37 H 2.473349 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 -0.637171 -0.440873 0.566696 2 6 0 0.637171 0.440873 0.566696 3 1 0 1.511031 -0.207079 0.422911 4 6 0 0.660910 1.550576 -0.451502 5 6 0 0.000000 2.758918 -0.223072 6 6 0 -0.001489 3.755052 -1.193368 7 6 0 0.654641 3.555632 -2.404691 8 6 0 1.319750 2.356164 -2.636879 9 6 0 1.325862 1.362320 -1.663468 10 1 0 1.855620 0.434247 -1.845679 11 1 0 1.841337 2.195698 -3.572873 12 1 0 0.654252 4.333233 -3.159082 13 1 0 -0.513830 4.690626 -1.002258 14 1 0 -0.500130 2.918575 0.723171 15 8 0 0.625511 0.958358 1.894765 16 6 0 -0.000000 0.000000 2.760860 17 8 0 -0.625511 -0.958358 1.894765 18 6 0 -1.041919 0.723768 3.601009 19 1 0 -0.570354 1.514197 4.187466 20 1 0 -1.798499 1.170792 2.954753 21 1 0 -1.528026 0.024034 4.282540 22 6 0 1.041919 -0.723768 3.601009 23 1 0 1.528026 -0.024034 4.282540 24 1 0 0.570354 -1.514197 4.187466 25 1 0 1.798499 -1.170792 2.954753 26 1 0 -1.511031 0.207079 0.422911 27 6 0 -0.660910 -1.550576 -0.451502 28 6 0 -0.000000 -2.758918 -0.223072 29 6 0 0.001489 -3.755052 -1.193368 30 6 0 -0.654641 -3.555632 -2.404691 31 6 0 -1.319750 -2.356164 -2.636879 32 6 0 -1.325862 -1.362320 -1.663468 33 1 0 -1.855620 -0.434247 -1.845679 34 1 0 -1.841337 -2.195698 -3.572873 35 1 0 -0.654252 -4.333233 -3.159082 36 1 0 0.513830 -4.690626 -1.002258 37 1 0 0.500130 -2.918575 0.723171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4112339 0.3587362 0.2153456 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 1410.8720374788 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-13362/632539/Gau-11496.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999962 -0.000000 0.000000 0.008672 Ang= 0.99 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) (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) (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) (B) (A) (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) (A) (B) (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= 21418752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 9.40D-15 for 2166 1257. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1757 210. Error on total polarization charges = 0.01739 SCF Done: E(RB3LYP) = -809.338292473 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000750982 0.000672944 0.000979782 2 6 0.000914357 0.000425181 -0.000979782 3 1 -0.000214260 0.000247715 -0.000380037 4 6 0.000018358 -0.000557729 0.000102264 5 6 0.000335399 0.000134114 -0.000455170 6 6 -0.000445320 -0.000254264 -0.000111622 7 6 0.000053538 0.000264439 0.000212573 8 6 0.000131647 0.000386052 0.000106753 9 6 0.000129231 -0.000356696 0.000219324 10 1 0.000131980 0.000064525 -0.000031652 11 1 0.000040329 0.000095052 0.000005771 12 1 -0.000049965 0.000071213 0.000037003 13 1 -0.000080373 -0.000033877 0.000027033 14 1 -0.000344543 -0.000097233 -0.000022514 15 8 -0.000970900 -0.000312504 0.001220225 16 6 -0.000081736 -0.000549391 0.000000000 17 8 0.000837877 -0.000581607 -0.001220225 18 6 -0.000023350 0.000458783 0.000018281 19 1 0.000071056 -0.000028362 -0.000002379 20 1 -0.000060953 -0.000137232 0.000009871 21 1 0.000048157 -0.000041447 0.000060618 22 6 0.000155894 0.000432116 -0.000018281 23 1 -0.000058137 -0.000025633 -0.000060618 24 1 -0.000076235 -0.000006448 0.000002379 25 1 0.000018363 -0.000149032 -0.000009871 26 1 0.000277092 0.000174614 0.000380037 27 6 -0.000179923 -0.000528230 -0.000102264 28 6 -0.000281831 0.000225943 0.000455170 29 6 0.000352014 -0.000372888 0.000111622 30 6 0.000025761 0.000268572 -0.000212573 31 6 -0.000013562 0.000407656 -0.000106753 32 6 -0.000227471 -0.000303627 -0.000219324 33 1 -0.000107480 0.000100151 0.000031652 34 1 -0.000010912 0.000102675 -0.000005771 35 1 0.000068532 0.000053583 -0.000037003 36 1 0.000067030 -0.000055807 -0.000027033 37 1 0.000301316 -0.000193321 0.000022514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220225 RMS 0.000349041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687374 RMS 0.000180987 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= -6.35D-04 DEPred=-6.10D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5719D-01 Trust test= 1.04D+00 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00420 0.00542 0.00651 0.00829 Eigenvalues --- 0.01338 0.01507 0.01516 0.02089 0.02093 Eigenvalues --- 0.02115 0.02120 0.02122 0.02124 0.02136 Eigenvalues --- 0.02136 0.02139 0.02139 0.02143 0.02145 Eigenvalues --- 0.02146 0.02146 0.02148 0.02148 0.04579 Eigenvalues --- 0.04587 0.04952 0.04969 0.05294 0.05691 Eigenvalues --- 0.05710 0.05723 0.05723 0.07613 0.08659 Eigenvalues --- 0.08750 0.09409 0.13888 0.14880 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 0.16028 Eigenvalues --- 0.16220 0.19865 0.20359 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.23450 0.23473 0.24957 Eigenvalues --- 0.24989 0.25687 0.29708 0.29784 0.31428 Eigenvalues --- 0.31480 0.33055 0.33340 0.34276 0.34279 Eigenvalues --- 0.34303 0.34313 0.34335 0.34349 0.35128 Eigenvalues --- 0.35139 0.35160 0.35167 0.35182 0.35183 Eigenvalues --- 0.35183 0.35267 0.35382 0.35767 0.36343 Eigenvalues --- 0.37904 0.40945 0.40971 0.41854 0.41855 Eigenvalues --- 0.41884 0.41887 0.45737 0.45737 0.45933 Eigenvalues --- 0.46247 0.46291 0.46293 0.46437 0.51139 RFO step: Lambda=-1.41667834D-04 EMin= 4.20294049D-03 Quartic linear search produced a step of 0.10001. Iteration 1 RMS(Cart)= 0.03971185 RMS(Int)= 0.00048307 Iteration 2 RMS(Cart)= 0.00080559 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000142 ClnCor: largest displacement from symmetrization is 7.40D-10 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92842 -0.00062 -0.00053 -0.00258 -0.00311 2.92531 R2 2.69357 0.00069 0.00018 0.00185 0.00203 2.69560 R3 2.07367 -0.00033 -0.00109 -0.00106 -0.00215 2.07151 R4 2.84636 -0.00014 -0.00047 -0.00048 -0.00095 2.84542 R5 2.07367 -0.00033 -0.00109 -0.00106 -0.00215 2.07151 R6 2.84636 -0.00014 -0.00047 -0.00048 -0.00095 2.84542 R7 2.69357 0.00069 0.00018 0.00185 0.00203 2.69560 R8 2.63823 0.00020 -0.00081 0.00047 -0.00034 2.63789 R9 2.63646 0.00029 -0.00093 0.00069 -0.00024 2.63622 R10 2.62785 0.00025 -0.00079 0.00058 -0.00021 2.62764 R11 2.04492 0.00026 -0.00057 0.00081 0.00025 2.04517 R12 2.63044 0.00053 -0.00089 0.00129 0.00040 2.63084 R13 2.04782 0.00008 -0.00063 0.00027 -0.00037 2.04745 R14 2.62869 0.00029 -0.00089 0.00072 -0.00017 2.62853 R15 2.04734 0.00009 -0.00064 0.00030 -0.00034 2.04700 R16 2.62889 0.00044 -0.00084 0.00107 0.00024 2.62912 R17 2.04744 0.00010 -0.00064 0.00032 -0.00032 2.04712 R18 2.04856 0.00014 -0.00061 0.00043 -0.00018 2.04838 R19 2.71216 0.00060 0.00025 0.00161 0.00186 2.71402 R20 2.71216 0.00060 0.00025 0.00161 0.00186 2.71402 R21 2.87542 -0.00016 -0.00086 -0.00059 -0.00145 2.87397 R22 2.87542 -0.00016 -0.00086 -0.00059 -0.00145 2.87397 R23 2.06239 -0.00002 -0.00063 -0.00005 -0.00068 2.06171 R24 2.06135 -0.00006 -0.00061 -0.00018 -0.00079 2.06056 R25 2.06181 -0.00001 -0.00064 -0.00002 -0.00066 2.06115 R26 2.06181 -0.00001 -0.00064 -0.00002 -0.00066 2.06115 R27 2.06239 -0.00002 -0.00063 -0.00005 -0.00068 2.06171 R28 2.06135 -0.00006 -0.00061 -0.00018 -0.00079 2.06056 R29 2.63823 0.00020 -0.00081 0.00047 -0.00034 2.63789 R30 2.63646 0.00029 -0.00093 0.00069 -0.00024 2.63622 R31 2.62785 0.00025 -0.00079 0.00058 -0.00021 2.62764 R32 2.04492 0.00026 -0.00057 0.00081 0.00025 2.04517 R33 2.63044 0.00053 -0.00089 0.00129 0.00040 2.63084 R34 2.04782 0.00008 -0.00063 0.00027 -0.00037 2.04745 R35 2.62869 0.00029 -0.00089 0.00072 -0.00017 2.62853 R36 2.04734 0.00009 -0.00064 0.00030 -0.00034 2.04700 R37 2.62889 0.00044 -0.00084 0.00107 0.00024 2.62912 R38 2.04744 0.00010 -0.00064 0.00032 -0.00032 2.04712 R39 2.04856 0.00014 -0.00061 0.00043 -0.00018 2.04838 A1 1.77200 0.00027 -0.00037 0.00071 0.00034 1.77234 A2 1.89535 -0.00012 0.00070 -0.00064 0.00007 1.89542 A3 2.01769 0.00010 0.00023 0.00089 0.00113 2.01881 A4 1.92088 0.00009 -0.00050 0.00161 0.00111 1.92198 A5 1.94174 -0.00036 0.00025 -0.00246 -0.00221 1.93954 A6 1.91124 0.00004 -0.00033 0.00002 -0.00031 1.91092 A7 1.89535 -0.00012 0.00070 -0.00064 0.00007 1.89542 A8 2.01769 0.00010 0.00023 0.00089 0.00113 2.01881 A9 1.77200 0.00027 -0.00037 0.00071 0.00034 1.77234 A10 1.91124 0.00004 -0.00033 0.00002 -0.00031 1.91092 A11 1.92088 0.00009 -0.00050 0.00161 0.00111 1.92198 A12 1.94174 -0.00036 0.00025 -0.00246 -0.00221 1.93954 A13 2.11717 0.00004 0.00049 0.00021 0.00070 2.11787 A14 2.08901 -0.00001 -0.00032 -0.00003 -0.00036 2.08865 A15 2.07665 -0.00003 -0.00014 -0.00022 -0.00035 2.07630 A16 2.10173 0.00007 0.00007 0.00025 0.00032 2.10205 A17 2.08239 0.00022 0.00037 0.00158 0.00195 2.08434 A18 2.09897 -0.00028 -0.00043 -0.00185 -0.00228 2.09669 A19 2.09910 -0.00002 -0.00000 -0.00009 -0.00009 2.09901 A20 2.08967 -0.00001 0.00006 -0.00010 -0.00004 2.08963 A21 2.09441 0.00003 -0.00006 0.00019 0.00013 2.09454 A22 2.08767 -0.00001 -0.00005 0.00006 0.00001 2.08768 A23 2.09781 -0.00000 0.00002 -0.00005 -0.00003 2.09778 A24 2.09767 0.00001 0.00003 0.00001 0.00004 2.09771 A25 2.09592 -0.00009 0.00002 -0.00038 -0.00036 2.09556 A26 2.09680 0.00004 -0.00006 0.00013 0.00007 2.09687 A27 2.09043 0.00005 0.00004 0.00025 0.00029 2.09072 A28 2.10522 0.00008 0.00009 0.00040 0.00049 2.10572 A29 2.08800 0.00001 0.00011 0.00013 0.00024 2.08824 A30 2.08996 -0.00009 -0.00020 -0.00053 -0.00073 2.08922 A31 1.90012 -0.00043 0.00049 -0.00279 -0.00230 1.89782 A32 1.84592 0.00023 -0.00104 0.00187 0.00083 1.84675 A33 1.89021 -0.00022 0.00028 -0.00117 -0.00090 1.88932 A34 1.93091 0.00004 0.00046 0.00028 0.00074 1.93166 A35 1.93091 0.00004 0.00046 0.00028 0.00074 1.93166 A36 1.89021 -0.00022 0.00028 -0.00117 -0.00090 1.88932 A37 1.97172 0.00013 -0.00047 0.00006 -0.00042 1.97130 A38 1.90012 -0.00043 0.00049 -0.00279 -0.00230 1.89782 A39 1.92339 -0.00011 -0.00015 -0.00100 -0.00115 1.92224 A40 1.92063 0.00025 0.00003 0.00216 0.00219 1.92282 A41 1.92295 -0.00009 -0.00027 -0.00080 -0.00107 1.92188 A42 1.89784 -0.00004 0.00024 0.00008 0.00032 1.89816 A43 1.89794 0.00001 -0.00013 -0.00080 -0.00093 1.89701 A44 1.90062 -0.00003 0.00029 0.00035 0.00064 1.90126 A45 1.92295 -0.00009 -0.00027 -0.00080 -0.00107 1.92188 A46 1.92339 -0.00011 -0.00015 -0.00100 -0.00115 1.92224 A47 1.92063 0.00025 0.00003 0.00216 0.00219 1.92282 A48 1.89794 0.00001 -0.00013 -0.00080 -0.00093 1.89701 A49 1.90062 -0.00003 0.00029 0.00035 0.00064 1.90126 A50 1.89784 -0.00004 0.00024 0.00008 0.00032 1.89816 A51 2.11717 0.00004 0.00049 0.00021 0.00070 2.11787 A52 2.08901 -0.00001 -0.00032 -0.00003 -0.00036 2.08865 A53 2.07665 -0.00003 -0.00014 -0.00022 -0.00035 2.07630 A54 2.10173 0.00007 0.00007 0.00025 0.00032 2.10205 A55 2.08239 0.00022 0.00037 0.00158 0.00195 2.08434 A56 2.09897 -0.00028 -0.00043 -0.00185 -0.00228 2.09669 A57 2.09910 -0.00002 -0.00000 -0.00009 -0.00009 2.09901 A58 2.08967 -0.00001 0.00006 -0.00010 -0.00004 2.08963 A59 2.09441 0.00003 -0.00006 0.00019 0.00013 2.09454 A60 2.08767 -0.00001 -0.00005 0.00006 0.00001 2.08768 A61 2.09781 -0.00000 0.00002 -0.00005 -0.00003 2.09778 A62 2.09767 0.00001 0.00003 0.00001 0.00004 2.09771 A63 2.09592 -0.00009 0.00002 -0.00038 -0.00036 2.09556 A64 2.09680 0.00004 -0.00006 0.00013 0.00007 2.09687 A65 2.09043 0.00005 0.00004 0.00025 0.00029 2.09072 A66 2.10522 0.00008 0.00009 0.00040 0.00049 2.10572 A67 2.08800 0.00001 0.00011 0.00013 0.00024 2.08824 A68 2.08996 -0.00009 -0.00020 -0.00053 -0.00073 2.08922 D1 1.39488 -0.00007 -0.00134 -0.00182 -0.00315 1.39172 D2 -2.73288 -0.00004 -0.00105 -0.00165 -0.00270 -2.73558 D3 -0.62923 -0.00025 -0.00087 -0.00372 -0.00459 -0.63381 D4 -2.86421 0.00011 -0.00180 0.00008 -0.00172 -2.86593 D5 -0.70877 0.00014 -0.00151 0.00025 -0.00127 -0.71004 D6 1.39488 -0.00007 -0.00134 -0.00182 -0.00315 1.39172 D7 -0.70877 0.00014 -0.00151 0.00025 -0.00127 -0.71004 D8 1.44666 0.00017 -0.00123 0.00041 -0.00082 1.44584 D9 -2.73288 -0.00004 -0.00105 -0.00165 -0.00270 -2.73558 D10 0.52355 0.00008 0.00099 0.00224 0.00322 0.52677 D11 -1.48173 0.00005 0.00058 0.00197 0.00254 -1.47919 D12 2.67980 0.00018 0.00117 0.00249 0.00366 2.68346 D13 1.41262 -0.00018 -0.00456 -0.03997 -0.04453 1.36808 D14 -1.70021 -0.00016 -0.00567 -0.03830 -0.04397 -1.74418 D15 -0.59624 -0.00033 -0.00442 -0.03973 -0.04414 -0.64038 D16 2.57412 -0.00031 -0.00553 -0.03805 -0.04357 2.53055 D17 -2.72350 -0.00023 -0.00372 -0.04015 -0.04387 -2.76737 D18 0.44686 -0.00021 -0.00483 -0.03847 -0.04331 0.40356 D19 1.41262 -0.00018 -0.00456 -0.03997 -0.04453 1.36808 D20 -1.70021 -0.00016 -0.00567 -0.03830 -0.04397 -1.74418 D21 -2.72350 -0.00023 -0.00372 -0.04015 -0.04387 -2.76737 D22 0.44686 -0.00021 -0.00483 -0.03847 -0.04331 0.40356 D23 -0.59624 -0.00033 -0.00442 -0.03973 -0.04414 -0.64038 D24 2.57412 -0.00031 -0.00553 -0.03805 -0.04357 2.53055 D25 0.52355 0.00008 0.00099 0.00224 0.00322 0.52677 D26 -1.48173 0.00005 0.00058 0.00197 0.00254 -1.47919 D27 2.67980 0.00018 0.00117 0.00249 0.00366 2.68346 D28 -3.10597 -0.00003 -0.00074 -0.00119 -0.00193 -3.10790 D29 0.05051 0.00000 -0.00162 0.00031 -0.00132 0.04920 D30 0.00706 -0.00005 0.00036 -0.00285 -0.00249 0.00456 D31 -3.11965 -0.00002 -0.00052 -0.00136 -0.00188 -3.12153 D32 3.10144 0.00000 0.00087 -0.00010 0.00076 3.10220 D33 -0.04484 0.00003 0.00035 0.00104 0.00138 -0.04346 D34 -0.01206 0.00003 -0.00023 0.00153 0.00130 -0.01076 D35 3.12485 0.00005 -0.00075 0.00267 0.00192 3.12677 D36 0.00232 0.00003 -0.00019 0.00147 0.00128 0.00360 D37 -3.13621 0.00004 -0.00035 0.00202 0.00167 -3.13454 D38 3.12888 0.00000 0.00071 -0.00001 0.00069 3.12958 D39 -0.00965 0.00001 0.00055 0.00054 0.00108 -0.00856 D40 -0.00681 0.00002 -0.00010 0.00127 0.00116 -0.00564 D41 -3.13963 -0.00001 0.00001 -0.00040 -0.00039 -3.14002 D42 3.13172 0.00001 0.00006 0.00071 0.00077 3.13249 D43 -0.00111 -0.00002 0.00017 -0.00095 -0.00078 -0.00189 D44 0.00184 -0.00005 0.00023 -0.00258 -0.00235 -0.00051 D45 -3.13122 -0.00004 0.00020 -0.00208 -0.00187 -3.13309 D46 3.13466 -0.00002 0.00012 -0.00092 -0.00080 3.13387 D47 0.00161 -0.00001 0.00009 -0.00041 -0.00032 0.00129 D48 0.00768 0.00003 -0.00006 0.00118 0.00112 0.00880 D49 -3.12922 0.00000 0.00046 0.00004 0.00050 -3.12872 D50 3.14077 0.00001 -0.00003 0.00068 0.00064 3.14141 D51 0.00387 -0.00001 0.00048 -0.00046 0.00002 0.00389 D52 -0.21868 0.00008 -0.00038 -0.00054 -0.00091 -0.21959 D53 -2.28902 0.00001 -0.00050 -0.00127 -0.00177 -2.29079 D54 1.82442 -0.00003 -0.00040 -0.00073 -0.00113 1.82329 D55 -0.21868 0.00008 -0.00038 -0.00054 -0.00091 -0.21959 D56 1.82442 -0.00003 -0.00040 -0.00073 -0.00113 1.82329 D57 -2.28902 0.00001 -0.00050 -0.00127 -0.00177 -2.29079 D58 -1.03341 0.00001 -0.00070 -0.00026 -0.00095 -1.03437 D59 1.05939 0.00006 -0.00048 0.00058 0.00010 1.05950 D60 -3.12782 0.00012 -0.00027 0.00188 0.00161 -3.12620 D61 -3.04903 -0.00016 0.00014 -0.00198 -0.00184 -3.05087 D62 -0.95622 -0.00012 0.00036 -0.00114 -0.00078 -0.95700 D63 1.13976 -0.00005 0.00057 0.00016 0.00073 1.14048 D64 1.11177 -0.00000 -0.00022 -0.00071 -0.00093 1.11084 D65 -3.07861 0.00004 -0.00000 0.00013 0.00013 -3.07848 D66 -0.98263 0.00011 0.00021 0.00143 0.00164 -0.98099 D67 1.13976 -0.00005 0.00057 0.00016 0.00073 1.14048 D68 -3.04903 -0.00016 0.00014 -0.00198 -0.00184 -3.05087 D69 -0.95622 -0.00012 0.00036 -0.00114 -0.00078 -0.95700 D70 -3.12782 0.00012 -0.00027 0.00188 0.00161 -3.12620 D71 -1.03341 0.00001 -0.00070 -0.00026 -0.00095 -1.03437 D72 1.05939 0.00006 -0.00048 0.00058 0.00010 1.05950 D73 -0.98263 0.00011 0.00021 0.00143 0.00164 -0.98099 D74 1.11177 -0.00000 -0.00022 -0.00071 -0.00093 1.11084 D75 -3.07861 0.00004 -0.00000 0.00013 0.00013 -3.07848 D76 -3.10597 -0.00003 -0.00074 -0.00119 -0.00193 -3.10790 D77 0.05051 0.00000 -0.00162 0.00031 -0.00132 0.04920 D78 0.00706 -0.00005 0.00036 -0.00285 -0.00249 0.00456 D79 -3.11965 -0.00002 -0.00052 -0.00136 -0.00188 -3.12153 D80 3.10144 0.00000 0.00087 -0.00010 0.00076 3.10220 D81 -0.04484 0.00003 0.00035 0.00104 0.00138 -0.04346 D82 -0.01206 0.00003 -0.00023 0.00153 0.00130 -0.01076 D83 3.12485 0.00005 -0.00075 0.00267 0.00192 3.12677 D84 0.00232 0.00003 -0.00019 0.00147 0.00128 0.00360 D85 -3.13621 0.00004 -0.00035 0.00202 0.00167 -3.13454 D86 3.12888 0.00000 0.00071 -0.00001 0.00069 3.12958 D87 -0.00965 0.00001 0.00055 0.00054 0.00108 -0.00856 D88 -0.00681 0.00002 -0.00010 0.00127 0.00116 -0.00564 D89 -3.13963 -0.00001 0.00001 -0.00040 -0.00039 -3.14002 D90 3.13172 0.00001 0.00006 0.00071 0.00077 3.13249 D91 -0.00111 -0.00002 0.00017 -0.00095 -0.00078 -0.00189 D92 0.00184 -0.00005 0.00023 -0.00258 -0.00235 -0.00051 D93 -3.13122 -0.00004 0.00020 -0.00208 -0.00187 -3.13309 D94 3.13466 -0.00002 0.00012 -0.00092 -0.00080 3.13387 D95 0.00161 -0.00001 0.00009 -0.00041 -0.00032 0.00129 D96 0.00768 0.00003 -0.00006 0.00118 0.00112 0.00880 D97 -3.12922 0.00000 0.00046 0.00004 0.00050 -3.12872 D98 3.14077 0.00001 -0.00003 0.00068 0.00064 3.14141 D99 0.00387 -0.00001 0.00048 -0.00046 0.00002 0.00389 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.173548 0.001800 NO RMS Displacement 0.039792 0.001200 NO Predicted change in Energy=-7.449278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001547 -0.000464 0.002226 2 6 0 0.001345 -0.000894 1.550230 3 1 0 1.040891 -0.011234 1.897918 4 6 0 -0.735749 1.137645 2.204176 5 6 0 -2.128014 1.138708 2.304994 6 6 0 -2.792072 2.218293 2.876811 7 6 0 -2.073858 3.312454 3.351301 8 6 0 -0.686148 3.317279 3.256449 9 6 0 -0.022372 2.233290 2.690756 10 1 0 1.059907 2.237990 2.630690 11 1 0 -0.118302 4.160764 3.630088 12 1 0 -2.592246 4.152229 3.797877 13 1 0 -3.872607 2.204122 2.955167 14 1 0 -2.687665 0.284383 1.946946 15 8 0 -0.624325 -1.250407 1.836603 16 6 0 -0.322991 -2.170987 0.776228 17 8 0 0.233281 -1.377998 -0.284147 18 6 0 -1.621078 -2.827097 0.331882 19 1 0 -2.082969 -3.351331 1.169817 20 1 0 -2.316945 -2.072587 -0.036166 21 1 0 -1.424609 -3.545891 -0.464602 22 6 0 0.727877 -3.176565 1.220574 23 1 0 0.330669 -3.807035 2.017057 24 1 0 1.017154 -3.812555 0.382638 25 1 0 1.613250 -2.657306 1.588621 26 1 0 -0.999080 0.292265 -0.345462 27 6 0 1.035062 0.874191 -0.651720 28 6 0 2.367338 0.469907 -0.752539 29 6 0 3.316911 1.309422 -1.324356 30 6 0 2.948324 2.565274 -1.798846 31 6 0 1.622119 2.973864 -1.703993 32 6 0 0.671534 2.130054 -1.138301 33 1 0 -0.362504 2.449611 -1.078234 34 1 0 1.324413 3.946122 -2.077633 35 1 0 3.688726 3.217771 -2.245421 36 1 0 4.346523 0.981312 -1.402712 37 1 0 2.654048 -0.510337 -0.394490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548007 0.000000 3 H 2.163433 1.096198 0.000000 4 C 2.585136 1.505730 2.137794 0.000000 5 C 3.335014 2.530323 3.395591 1.395912 0.000000 6 C 4.579645 3.806282 4.540994 2.418409 1.390486 7 C 5.146475 4.304486 4.781306 2.799326 2.413062 8 C 4.697453 3.793956 3.988392 2.420856 2.780363 9 C 3.495467 2.508574 2.607108 1.395029 2.404299 10 H 3.611950 2.701953 2.365655 2.148733 3.387823 11 H 5.521850 4.653979 4.663658 3.399075 3.863630 12 H 6.193831 5.387677 5.843282 3.882548 3.394926 13 H 5.344639 4.673697 5.492544 3.397240 2.145096 14 H 3.328408 2.733046 3.740577 2.145740 1.082256 15 O 2.305461 1.426449 2.076596 2.418743 2.861528 16 C 2.326709 2.326709 2.789784 3.627182 4.068084 17 O 1.426449 2.305461 2.698460 3.668683 4.314299 18 C 3.274357 3.479088 4.179430 4.473083 4.458449 19 H 4.113866 3.964153 4.630861 4.799563 4.631533 20 H 3.107448 3.490420 4.389181 4.221955 3.978585 21 H 3.848778 4.319710 4.914671 5.434374 5.487341 22 C 3.479088 3.274357 3.252091 4.660696 5.287122 23 H 4.319710 3.848778 3.863510 5.061830 5.530678 24 H 3.964153 4.113866 4.092270 5.558340 6.172725 25 H 3.490420 3.107448 2.724877 4.505369 5.377728 26 H 1.096198 2.163433 3.047351 2.699012 3.002645 27 C 1.505730 2.585136 2.699012 3.370655 4.337877 28 C 2.530323 3.335014 3.002645 4.337877 5.477590 29 C 3.806282 4.579645 4.160222 5.376253 6.545879 30 C 4.304486 5.146475 4.893133 5.624472 6.681751 31 C 3.793956 4.697453 4.714064 4.919860 5.788202 32 C 2.508574 3.495467 3.733653 3.759982 4.547144 33 H 2.701953 3.611950 4.108863 3.554544 4.035063 34 H 4.653979 5.521850 5.616587 5.519573 6.245658 35 H 5.387677 6.193831 5.882581 6.610734 7.672239 36 H 4.673697 5.344639 4.775616 6.234065 7.462673 37 H 2.733046 3.328408 2.847194 4.578169 5.733645 6 7 8 9 10 6 C 0.000000 7 C 1.392179 0.000000 8 C 2.405580 1.390957 0.000000 9 C 2.775982 2.410292 1.391272 0.000000 10 H 3.859884 3.390315 2.145960 1.083955 0.000000 11 H 3.389641 2.149779 1.083292 2.146322 2.466583 12 H 2.151372 1.083225 2.150232 3.392977 4.285424 13 H 1.083465 2.149609 3.388718 3.859413 4.943291 14 H 2.148385 3.393846 3.862555 3.384565 4.281166 15 O 4.220549 5.021470 4.783675 3.637042 3.954254 16 C 5.456609 6.305923 6.033609 4.811803 4.979007 17 O 5.663720 6.367081 5.952042 4.685810 4.717516 18 C 5.770949 6.856821 6.868810 5.807553 6.174732 19 H 5.868335 7.011775 7.125693 6.143884 6.576650 20 H 5.207958 6.366529 6.523148 5.589431 6.090675 21 H 6.801530 7.875249 7.841853 6.732124 7.014765 22 C 6.651139 7.382215 6.950847 5.656045 5.605005 23 H 6.840706 7.632109 7.302455 6.088024 6.119694 24 H 7.556601 8.314630 7.873662 6.554408 6.454817 25 H 6.696099 7.234628 6.615477 5.273319 5.035476 26 H 4.160222 4.893133 4.714064 3.733653 4.108863 27 C 5.376253 5.624472 4.919860 3.759982 3.554544 28 C 6.545879 6.681751 5.788202 4.547144 4.035063 29 C 7.469640 7.411768 6.406227 5.303346 4.647439 30 C 7.411768 7.232192 6.271435 5.393679 4.826388 31 C 6.406227 6.271435 5.481972 4.750434 4.432502 32 C 5.303346 5.393679 4.750434 3.892794 3.790485 33 H 4.647439 4.826388 4.432502 3.790485 3.977959 34 H 6.669134 6.436078 5.734999 5.242629 5.015574 35 H 8.320875 8.033656 7.029935 6.253583 5.625577 36 H 8.414510 8.322029 7.245156 6.116468 5.352515 37 H 6.914264 7.141273 6.255950 4.920311 4.387061 11 12 13 14 15 11 H 0.000000 12 H 2.479642 0.000000 13 H 4.287046 2.478831 0.000000 14 H 4.945799 4.288973 2.471032 0.000000 15 O 5.723060 6.075178 4.871991 2.573932 0.000000 16 C 6.948200 7.366338 6.040623 3.604317 1.436198 17 O 6.791372 7.431685 6.339011 4.034007 2.291146 18 C 7.871893 7.852852 6.104439 3.664334 2.396592 19 H 8.145208 7.966773 6.103551 3.766696 2.643128 20 H 7.558446 7.316010 5.445952 3.102494 2.654845 21 H 8.824140 8.876551 7.123915 4.699135 3.347424 22 C 7.769052 8.448487 7.288694 4.916472 2.432699 23 H 8.141821 8.663985 7.394700 5.084776 2.735127 24 H 8.683836 9.387726 8.168725 5.740874 3.372398 25 H 7.324748 8.302817 7.456242 5.223006 2.654731 26 H 5.616587 5.882581 4.775616 2.847194 2.698460 27 C 5.519573 6.610734 6.234065 4.578169 3.668683 28 C 6.245658 7.672239 7.462673 5.733645 4.314299 29 C 6.669134 8.320875 8.414510 6.914264 5.663720 30 C 6.436078 8.033656 8.322029 7.141273 6.367081 31 C 5.734999 7.029935 7.245156 6.255950 5.952042 32 C 5.242629 6.253583 6.116468 4.920311 4.685810 33 H 5.015574 5.625577 5.352515 4.387061 4.717516 34 H 5.891144 7.064298 7.441280 6.760350 6.791372 35 H 7.064298 8.766143 9.232949 8.175516 7.431685 36 H 7.441280 9.232949 9.382988 7.822130 6.339011 37 H 6.760350 8.175516 7.822130 5.886238 4.034007 16 17 18 19 20 16 C 0.000000 17 O 1.436198 0.000000 18 C 1.520840 2.432699 0.000000 19 H 2.155376 3.372398 1.091009 0.000000 20 H 2.155346 2.654731 1.090401 1.773224 0.000000 21 H 2.154897 2.735127 1.090711 1.772743 1.774950 22 C 1.520840 2.396592 2.535644 2.816730 3.474061 23 H 2.154897 3.347424 2.758516 2.598294 3.772783 24 H 2.155376 2.643128 2.816730 3.231584 3.784058 25 H 2.155346 2.654845 3.474061 3.784058 4.292814 26 H 2.789784 2.076596 3.252091 4.092270 2.724877 27 C 3.627182 2.418743 4.660696 5.558340 4.505369 28 C 4.068084 2.861528 5.287122 6.172725 5.377728 29 C 5.456609 4.220549 6.651139 7.556601 6.696099 30 C 6.305923 5.021470 7.382215 8.314630 7.234628 31 C 6.033609 4.783675 6.950847 7.873662 6.615477 32 C 4.811803 3.637042 5.656045 6.554408 5.273319 33 H 4.979007 3.954254 5.605005 6.454817 5.035476 34 H 6.948200 5.723060 7.769052 8.683836 7.324748 35 H 7.366338 6.075178 8.448487 9.387726 8.302817 36 H 6.040623 4.871991 7.288694 8.168725 7.456242 37 H 3.604317 2.573932 4.916472 5.740874 5.223006 21 22 23 24 25 21 H 0.000000 22 C 2.758516 0.000000 23 H 3.050873 1.090711 0.000000 24 H 2.598294 1.091009 1.772743 0.000000 25 H 3.772783 1.090401 1.774950 1.773224 0.000000 26 H 3.863510 4.179430 4.914671 4.630861 4.389181 27 C 5.061830 4.473083 5.434374 4.799563 4.221955 28 C 5.530678 4.458449 5.487341 4.631533 3.978585 29 C 6.840706 5.770949 6.801530 5.868335 5.207958 30 C 7.632109 6.856821 7.875249 7.011775 6.366529 31 C 7.302455 6.868810 7.841853 7.125693 6.523148 32 C 6.088024 5.807553 6.732124 6.143884 5.589431 33 H 6.119694 6.174732 7.014765 6.576650 6.090675 34 H 8.141821 7.871893 8.824140 8.145208 7.558446 35 H 8.663985 7.852852 8.876551 7.966773 7.316010 36 H 7.394700 6.104439 7.123915 6.103551 5.445952 37 H 5.084776 3.664334 4.699135 3.766696 3.102494 26 27 28 29 30 26 H 0.000000 27 C 2.137794 0.000000 28 C 3.395591 1.395912 0.000000 29 C 4.540994 2.418409 1.390486 0.000000 30 C 4.781306 2.799326 2.413062 1.392179 0.000000 31 C 3.988392 2.420856 2.780363 2.405580 1.390957 32 C 2.607108 1.395029 2.404299 2.775982 2.410292 33 H 2.365655 2.148733 3.387823 3.859884 3.390315 34 H 4.663658 3.399075 3.863630 3.389641 2.149779 35 H 5.843282 3.882548 3.394926 2.151372 1.083225 36 H 5.492544 3.397240 2.145096 1.083465 2.149609 37 H 3.740577 2.145740 1.082256 2.148385 3.393846 31 32 33 34 35 31 C 0.000000 32 C 1.391272 0.000000 33 H 2.145960 1.083955 0.000000 34 H 1.083292 2.146322 2.466583 0.000000 35 H 2.150232 3.392977 4.285424 2.479642 0.000000 36 H 3.388718 3.859413 4.943291 4.287046 2.478831 37 H 3.862555 3.384565 4.281166 4.945799 4.288973 36 37 36 H 0.000000 37 H 2.471032 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 -0.643016 -0.430827 0.566830 2 6 0 0.643016 0.430827 0.566830 3 1 0 1.506293 -0.229495 0.424082 4 6 0 0.685124 1.539784 -0.450846 5 6 0 -0.000000 2.738795 -0.247016 6 6 0 0.019131 3.734771 -1.217128 7 6 0 0.719481 3.543797 -2.405067 8 6 0 1.406557 2.352573 -2.614050 9 6 0 1.392713 1.359710 -1.639541 10 1 0 1.940029 0.438549 -1.803454 11 1 0 1.960800 2.198103 -3.531914 12 1 0 0.734823 4.321036 -3.159416 13 1 0 -0.511268 4.663553 -1.044104 14 1 0 -0.535892 2.893919 0.680364 15 8 0 0.637820 0.951590 1.894811 16 6 0 -0.000000 0.000000 2.761025 17 8 0 -0.637820 -0.951590 1.894811 18 6 0 -1.031477 0.737176 3.601015 19 1 0 -0.548185 1.519960 4.187511 20 1 0 -1.783023 1.194944 2.957120 21 1 0 -1.524814 0.043586 4.283072 22 6 0 1.031477 -0.737176 3.601015 23 1 0 1.524814 -0.043586 4.283072 24 1 0 0.548185 -1.519960 4.187511 25 1 0 1.783023 -1.194944 2.957120 26 1 0 -1.506293 0.229495 0.424082 27 6 0 -0.685124 -1.539784 -0.450846 28 6 0 0.000000 -2.738795 -0.247016 29 6 0 -0.019131 -3.734771 -1.217128 30 6 0 -0.719481 -3.543797 -2.405067 31 6 0 -1.406557 -2.352573 -2.614050 32 6 0 -1.392713 -1.359710 -1.639541 33 1 0 -1.940029 -0.438549 -1.803454 34 1 0 -1.960800 -2.198103 -3.531914 35 1 0 -0.734823 -4.321036 -3.159416 36 1 0 0.511268 -4.663553 -1.044104 37 1 0 0.535892 -2.893919 0.680364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4099748 0.3576910 0.2160284 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 1410.4469741806 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= 8.71D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632539/Gau-11496.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 0.006399 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) (A) (B) (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) (A) (B) (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) (B) (A) (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) (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= 21611568. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 2102 1018. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 2677 2675. Error on total polarization charges = 0.01723 SCF Done: E(RB3LYP) = -809.338408650 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000038597 0.000238345 0.000720719 2 6 0.000032459 0.000239258 -0.000720719 3 1 0.000315153 0.000123186 -0.000056308 4 6 0.000443927 -0.000134037 -0.000001865 5 6 -0.000047008 0.000065032 -0.000280911 6 6 -0.000240800 -0.000215072 -0.000058073 7 6 0.000101022 0.000179971 0.000042088 8 6 -0.000023714 0.000238586 0.000157449 9 6 0.000049043 -0.000138924 0.000183648 10 1 0.000231948 -0.000028059 -0.000070858 11 1 0.000108131 0.000160017 0.000064332 12 1 -0.000115423 0.000159118 0.000090574 13 1 -0.000201635 -0.000004267 0.000001844 14 1 -0.000204571 -0.000192734 -0.000024428 15 8 -0.000380470 -0.000354766 0.000492967 16 6 -0.000007849 -0.000052758 -0.000000000 17 8 0.000260716 -0.000450159 -0.000492967 18 6 0.000078489 0.000132425 0.000005631 19 1 -0.000126279 -0.000099518 0.000180323 20 1 -0.000141825 0.000083762 -0.000073236 21 1 -0.000012861 -0.000167017 -0.000191573 22 6 -0.000036540 0.000149538 -0.000005631 23 1 -0.000036316 -0.000163528 0.000191573 24 1 0.000091840 -0.000131969 -0.000180323 25 1 0.000160067 0.000038848 0.000073236 26 1 -0.000265643 0.000209595 0.000056308 27 6 -0.000463720 0.000001000 0.000001865 28 6 0.000063903 0.000048531 0.000280911 29 6 0.000167762 -0.000275856 0.000058073 30 6 -0.000044256 0.000201585 -0.000042088 31 6 0.000092142 0.000221350 -0.000157449 32 6 -0.000087361 -0.000118630 -0.000183648 33 1 -0.000230070 0.000040678 0.000070858 34 1 -0.000056866 0.000184565 -0.000064332 35 1 0.000156745 0.000118626 -0.000090574 36 1 0.000191660 -0.000062780 -0.000001844 37 1 0.000139605 -0.000243939 0.000024428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720719 RMS 0.000201259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588976 RMS 0.000146662 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= -1.16D-04 DEPred=-7.45D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5974D-01 Trust test= 1.56D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00420 0.00421 0.00651 0.00831 Eigenvalues --- 0.01338 0.01507 0.01515 0.02093 0.02099 Eigenvalues --- 0.02115 0.02120 0.02122 0.02128 0.02136 Eigenvalues --- 0.02138 0.02139 0.02139 0.02143 0.02145 Eigenvalues --- 0.02146 0.02146 0.02148 0.02167 0.04576 Eigenvalues --- 0.04582 0.04949 0.04975 0.05294 0.05710 Eigenvalues --- 0.05710 0.05724 0.05763 0.07615 0.08689 Eigenvalues --- 0.08748 0.09447 0.13989 0.14927 0.15870 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 0.16021 0.16147 Eigenvalues --- 0.16225 0.19949 0.20347 0.21990 0.22000 Eigenvalues --- 0.22000 0.22005 0.23452 0.23473 0.24989 Eigenvalues --- 0.25247 0.25658 0.29784 0.30062 0.31480 Eigenvalues --- 0.31520 0.33340 0.33666 0.34276 0.34289 Eigenvalues --- 0.34303 0.34330 0.34349 0.34759 0.35128 Eigenvalues --- 0.35138 0.35160 0.35169 0.35182 0.35183 Eigenvalues --- 0.35183 0.35333 0.35382 0.36278 0.37320 Eigenvalues --- 0.37908 0.40399 0.40945 0.41854 0.41871 Eigenvalues --- 0.41888 0.41927 0.45737 0.45793 0.45933 Eigenvalues --- 0.46241 0.46293 0.46294 0.46437 0.53412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21566575D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.45723 -1.45723 Iteration 1 RMS(Cart)= 0.05732030 RMS(Int)= 0.00100084 Iteration 2 RMS(Cart)= 0.00168720 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 4.68D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92531 -0.00038 -0.00453 -0.00015 -0.00469 2.92062 R2 2.69560 0.00059 0.00296 0.00079 0.00374 2.69934 R3 2.07151 0.00028 -0.00314 0.00282 -0.00032 2.07120 R4 2.84542 0.00007 -0.00138 0.00093 -0.00045 2.84497 R5 2.07151 0.00028 -0.00314 0.00282 -0.00032 2.07120 R6 2.84542 0.00007 -0.00138 0.00093 -0.00045 2.84497 R7 2.69560 0.00059 0.00296 0.00079 0.00374 2.69934 R8 2.63789 0.00040 -0.00050 0.00115 0.00065 2.63854 R9 2.63622 0.00031 -0.00035 0.00048 0.00013 2.63635 R10 2.62764 0.00023 -0.00031 0.00022 -0.00008 2.62756 R11 2.04517 0.00027 0.00036 0.00054 0.00090 2.04607 R12 2.63084 0.00048 0.00058 0.00055 0.00113 2.63197 R13 2.04745 0.00020 -0.00053 0.00080 0.00027 2.04772 R14 2.62853 0.00030 -0.00024 0.00040 0.00015 2.62868 R15 2.04700 0.00022 -0.00050 0.00084 0.00034 2.04734 R16 2.62912 0.00048 0.00034 0.00080 0.00114 2.63027 R17 2.04712 0.00020 -0.00047 0.00075 0.00028 2.04741 R18 2.04838 0.00023 -0.00026 0.00080 0.00054 2.04892 R19 2.71402 0.00025 0.00271 -0.00049 0.00223 2.71625 R20 2.71402 0.00025 0.00271 -0.00049 0.00223 2.71625 R21 2.87397 0.00022 -0.00211 0.00209 -0.00002 2.87395 R22 2.87397 0.00022 -0.00211 0.00209 -0.00002 2.87395 R23 2.06171 0.00024 -0.00099 0.00142 0.00043 2.06214 R24 2.06056 0.00017 -0.00116 0.00118 0.00002 2.06058 R25 2.06115 0.00025 -0.00096 0.00143 0.00047 2.06162 R26 2.06115 0.00025 -0.00096 0.00143 0.00047 2.06162 R27 2.06171 0.00024 -0.00099 0.00142 0.00043 2.06214 R28 2.06056 0.00017 -0.00116 0.00118 0.00002 2.06058 R29 2.63789 0.00040 -0.00050 0.00115 0.00065 2.63854 R30 2.63622 0.00031 -0.00035 0.00048 0.00013 2.63635 R31 2.62764 0.00023 -0.00031 0.00022 -0.00008 2.62756 R32 2.04517 0.00027 0.00036 0.00054 0.00090 2.04607 R33 2.63084 0.00048 0.00058 0.00055 0.00113 2.63197 R34 2.04745 0.00020 -0.00053 0.00080 0.00027 2.04772 R35 2.62853 0.00030 -0.00024 0.00040 0.00015 2.62868 R36 2.04700 0.00022 -0.00050 0.00084 0.00034 2.04734 R37 2.62912 0.00048 0.00034 0.00080 0.00114 2.63027 R38 2.04712 0.00020 -0.00047 0.00075 0.00028 2.04741 R39 2.04838 0.00023 -0.00026 0.00080 0.00054 2.04892 A1 1.77234 0.00008 0.00050 -0.00062 -0.00013 1.77221 A2 1.89542 -0.00001 0.00010 0.00051 0.00060 1.89602 A3 2.01881 -0.00004 0.00164 -0.00127 0.00037 2.01919 A4 1.92198 0.00002 0.00161 -0.00079 0.00083 1.92281 A5 1.93954 -0.00006 -0.00321 0.00209 -0.00112 1.93842 A6 1.91092 0.00002 -0.00046 0.00001 -0.00045 1.91047 A7 1.89542 -0.00001 0.00010 0.00051 0.00060 1.89602 A8 2.01881 -0.00004 0.00164 -0.00127 0.00037 2.01919 A9 1.77234 0.00008 0.00050 -0.00062 -0.00013 1.77221 A10 1.91092 0.00002 -0.00046 0.00001 -0.00045 1.91047 A11 1.92198 0.00002 0.00161 -0.00079 0.00083 1.92281 A12 1.93954 -0.00006 -0.00321 0.00209 -0.00112 1.93842 A13 2.11787 -0.00025 0.00101 -0.00222 -0.00120 2.11666 A14 2.08865 0.00026 -0.00052 0.00212 0.00160 2.09025 A15 2.07630 -0.00001 -0.00052 0.00011 -0.00040 2.07589 A16 2.10205 0.00004 0.00047 0.00001 0.00047 2.10252 A17 2.08434 0.00006 0.00285 -0.00086 0.00198 2.08633 A18 2.09669 -0.00010 -0.00332 0.00086 -0.00246 2.09422 A19 2.09901 -0.00002 -0.00014 -0.00015 -0.00028 2.09873 A20 2.08963 0.00000 -0.00005 0.00015 0.00009 2.08972 A21 2.09454 0.00002 0.00019 0.00000 0.00019 2.09473 A22 2.08768 0.00003 0.00001 0.00023 0.00023 2.08791 A23 2.09778 -0.00003 -0.00005 -0.00029 -0.00034 2.09744 A24 2.09771 0.00000 0.00005 0.00005 0.00010 2.09781 A25 2.09556 -0.00005 -0.00053 0.00009 -0.00044 2.09512 A26 2.09687 0.00002 0.00010 0.00004 0.00014 2.09701 A27 2.09072 0.00002 0.00042 -0.00011 0.00031 2.09103 A28 2.10572 0.00001 0.00072 -0.00029 0.00042 2.10614 A29 2.08824 -0.00006 0.00035 -0.00089 -0.00054 2.08770 A30 2.08922 0.00005 -0.00107 0.00118 0.00012 2.08934 A31 1.89782 -0.00011 -0.00336 0.00207 -0.00129 1.89652 A32 1.84675 0.00003 0.00121 -0.00211 -0.00090 1.84586 A33 1.88932 -0.00005 -0.00131 0.00099 -0.00032 1.88900 A34 1.93166 0.00000 0.00108 -0.00040 0.00069 1.93234 A35 1.93166 0.00000 0.00108 -0.00040 0.00069 1.93234 A36 1.88932 -0.00005 -0.00131 0.00099 -0.00032 1.88900 A37 1.97130 0.00007 -0.00061 0.00072 0.00011 1.97142 A38 1.89782 -0.00011 -0.00336 0.00207 -0.00129 1.89652 A39 1.92224 0.00000 -0.00168 0.00113 -0.00055 1.92169 A40 1.92282 0.00005 0.00319 -0.00192 0.00128 1.92410 A41 1.92188 0.00007 -0.00156 0.00191 0.00035 1.92223 A42 1.89816 -0.00004 0.00047 -0.00076 -0.00030 1.89786 A43 1.89701 -0.00003 -0.00136 0.00073 -0.00063 1.89637 A44 1.90126 -0.00006 0.00093 -0.00111 -0.00018 1.90108 A45 1.92188 0.00007 -0.00156 0.00191 0.00035 1.92223 A46 1.92224 0.00000 -0.00168 0.00113 -0.00055 1.92169 A47 1.92282 0.00005 0.00319 -0.00192 0.00128 1.92410 A48 1.89701 -0.00003 -0.00136 0.00073 -0.00063 1.89637 A49 1.90126 -0.00006 0.00093 -0.00111 -0.00018 1.90108 A50 1.89816 -0.00004 0.00047 -0.00076 -0.00030 1.89786 A51 2.11787 -0.00025 0.00101 -0.00222 -0.00120 2.11666 A52 2.08865 0.00026 -0.00052 0.00212 0.00160 2.09025 A53 2.07630 -0.00001 -0.00052 0.00011 -0.00040 2.07589 A54 2.10205 0.00004 0.00047 0.00001 0.00047 2.10252 A55 2.08434 0.00006 0.00285 -0.00086 0.00198 2.08633 A56 2.09669 -0.00010 -0.00332 0.00086 -0.00246 2.09422 A57 2.09901 -0.00002 -0.00014 -0.00015 -0.00028 2.09873 A58 2.08963 0.00000 -0.00005 0.00015 0.00009 2.08972 A59 2.09454 0.00002 0.00019 0.00000 0.00019 2.09473 A60 2.08768 0.00003 0.00001 0.00023 0.00023 2.08791 A61 2.09778 -0.00003 -0.00005 -0.00029 -0.00034 2.09744 A62 2.09771 0.00000 0.00005 0.00005 0.00010 2.09781 A63 2.09556 -0.00005 -0.00053 0.00009 -0.00044 2.09512 A64 2.09687 0.00002 0.00010 0.00004 0.00014 2.09701 A65 2.09072 0.00002 0.00042 -0.00011 0.00031 2.09103 A66 2.10572 0.00001 0.00072 -0.00029 0.00042 2.10614 A67 2.08824 -0.00006 0.00035 -0.00089 -0.00054 2.08770 A68 2.08922 0.00005 -0.00107 0.00118 0.00012 2.08934 D1 1.39172 -0.00001 -0.00459 0.00073 -0.00387 1.38785 D2 -2.73558 -0.00002 -0.00394 0.00022 -0.00371 -2.73929 D3 -0.63381 -0.00006 -0.00668 0.00171 -0.00498 -0.63879 D4 -2.86593 0.00005 -0.00250 -0.00025 -0.00276 -2.86869 D5 -0.71004 0.00004 -0.00185 -0.00076 -0.00261 -0.71265 D6 1.39172 -0.00001 -0.00459 0.00073 -0.00387 1.38785 D7 -0.71004 0.00004 -0.00185 -0.00076 -0.00261 -0.71265 D8 1.44584 0.00003 -0.00119 -0.00126 -0.00245 1.44340 D9 -2.73558 -0.00002 -0.00394 0.00022 -0.00371 -2.73929 D10 0.52677 0.00006 0.00470 -0.00048 0.00422 0.53099 D11 -1.47919 0.00003 0.00370 -0.00043 0.00327 -1.47592 D12 2.68346 0.00003 0.00533 -0.00130 0.00402 2.68748 D13 1.36808 -0.00013 -0.06490 -0.00030 -0.06520 1.30288 D14 -1.74418 -0.00012 -0.06407 -0.00066 -0.06474 -1.80892 D15 -0.64038 -0.00016 -0.06432 -0.00017 -0.06448 -0.70486 D16 2.53055 -0.00015 -0.06350 -0.00053 -0.06402 2.46653 D17 -2.76737 -0.00016 -0.06393 -0.00055 -0.06449 -2.83186 D18 0.40356 -0.00015 -0.06311 -0.00091 -0.06402 0.33953 D19 1.36808 -0.00013 -0.06490 -0.00030 -0.06520 1.30288 D20 -1.74418 -0.00012 -0.06407 -0.00066 -0.06474 -1.80892 D21 -2.76737 -0.00016 -0.06393 -0.00055 -0.06449 -2.83186 D22 0.40356 -0.00015 -0.06311 -0.00091 -0.06402 0.33953 D23 -0.64038 -0.00016 -0.06432 -0.00017 -0.06448 -0.70486 D24 2.53055 -0.00015 -0.06350 -0.00053 -0.06402 2.46653 D25 0.52677 0.00006 0.00470 -0.00048 0.00422 0.53099 D26 -1.47919 0.00003 0.00370 -0.00043 0.00327 -1.47592 D27 2.68346 0.00003 0.00533 -0.00130 0.00402 2.68748 D28 -3.10790 0.00001 -0.00281 0.00267 -0.00015 -3.10805 D29 0.04920 0.00003 -0.00192 0.00244 0.00052 0.04972 D30 0.00456 -0.00000 -0.00363 0.00306 -0.00057 0.00399 D31 -3.12153 0.00002 -0.00274 0.00283 0.00009 -3.12143 D32 3.10220 -0.00001 0.00111 -0.00094 0.00018 3.10238 D33 -0.04346 0.00001 0.00201 -0.00056 0.00146 -0.04200 D34 -0.01076 0.00000 0.00189 -0.00125 0.00065 -0.01011 D35 3.12677 0.00002 0.00279 -0.00087 0.00193 3.12869 D36 0.00360 0.00000 0.00186 -0.00138 0.00048 0.00408 D37 -3.13454 -0.00000 0.00243 -0.00257 -0.00014 -3.13469 D38 3.12958 -0.00001 0.00101 -0.00116 -0.00015 3.12943 D39 -0.00856 -0.00002 0.00158 -0.00236 -0.00077 -0.00934 D40 -0.00564 -0.00001 0.00170 -0.00215 -0.00045 -0.00609 D41 -3.14002 -0.00000 -0.00057 0.00018 -0.00038 -3.14040 D42 3.13249 -0.00000 0.00112 -0.00095 0.00018 3.13266 D43 -0.00189 0.00000 -0.00114 0.00138 0.00024 -0.00165 D44 -0.00051 0.00001 -0.00343 0.00395 0.00052 0.00001 D45 -3.13309 -0.00001 -0.00273 0.00184 -0.00089 -3.13398 D46 3.13387 0.00001 -0.00116 0.00162 0.00045 3.13432 D47 0.00129 -0.00001 -0.00047 -0.00049 -0.00096 0.00033 D48 0.00880 -0.00001 0.00163 -0.00226 -0.00062 0.00817 D49 -3.12872 -0.00003 0.00073 -0.00263 -0.00191 -3.13063 D50 3.14141 0.00001 0.00094 -0.00016 0.00078 -3.14100 D51 0.00389 -0.00001 0.00003 -0.00053 -0.00050 0.00339 D52 -0.21959 0.00004 -0.00133 0.00019 -0.00113 -0.22073 D53 -2.29079 0.00005 -0.00258 0.00127 -0.00130 -2.29209 D54 1.82329 -0.00000 -0.00164 -0.00004 -0.00167 1.82162 D55 -0.21959 0.00004 -0.00133 0.00019 -0.00113 -0.22073 D56 1.82329 -0.00000 -0.00164 -0.00004 -0.00167 1.82162 D57 -2.29079 0.00005 -0.00258 0.00127 -0.00130 -2.29209 D58 -1.03437 0.00001 -0.00139 0.00240 0.00102 -1.03335 D59 1.05950 -0.00000 0.00015 0.00096 0.00111 1.06060 D60 -3.12620 0.00000 0.00235 -0.00043 0.00193 -3.12428 D61 -3.05087 0.00000 -0.00268 0.00458 0.00190 -3.04897 D62 -0.95700 -0.00001 -0.00114 0.00313 0.00199 -0.95501 D63 1.14048 -0.00001 0.00106 0.00175 0.00281 1.14329 D64 1.11084 0.00002 -0.00135 0.00309 0.00174 1.11258 D65 -3.07848 0.00001 0.00019 0.00164 0.00183 -3.07665 D66 -0.98099 0.00001 0.00239 0.00026 0.00265 -0.97835 D67 1.14048 -0.00001 0.00106 0.00175 0.00281 1.14329 D68 -3.05087 0.00000 -0.00268 0.00458 0.00190 -3.04897 D69 -0.95700 -0.00001 -0.00114 0.00313 0.00199 -0.95501 D70 -3.12620 0.00000 0.00235 -0.00043 0.00193 -3.12428 D71 -1.03437 0.00001 -0.00139 0.00240 0.00102 -1.03335 D72 1.05950 -0.00000 0.00015 0.00096 0.00111 1.06060 D73 -0.98099 0.00001 0.00239 0.00026 0.00265 -0.97835 D74 1.11084 0.00002 -0.00135 0.00309 0.00174 1.11258 D75 -3.07848 0.00001 0.00019 0.00164 0.00183 -3.07665 D76 -3.10790 0.00001 -0.00281 0.00267 -0.00015 -3.10805 D77 0.04920 0.00003 -0.00192 0.00244 0.00052 0.04972 D78 0.00456 -0.00000 -0.00363 0.00306 -0.00057 0.00399 D79 -3.12153 0.00002 -0.00274 0.00283 0.00009 -3.12143 D80 3.10220 -0.00001 0.00111 -0.00094 0.00018 3.10238 D81 -0.04346 0.00001 0.00201 -0.00056 0.00146 -0.04200 D82 -0.01076 0.00000 0.00189 -0.00125 0.00065 -0.01011 D83 3.12677 0.00002 0.00279 -0.00087 0.00193 3.12869 D84 0.00360 0.00000 0.00186 -0.00138 0.00048 0.00408 D85 -3.13454 -0.00000 0.00243 -0.00257 -0.00014 -3.13469 D86 3.12958 -0.00001 0.00101 -0.00116 -0.00015 3.12943 D87 -0.00856 -0.00002 0.00158 -0.00236 -0.00077 -0.00934 D88 -0.00564 -0.00001 0.00170 -0.00215 -0.00045 -0.00609 D89 -3.14002 -0.00000 -0.00057 0.00018 -0.00038 -3.14040 D90 3.13249 -0.00000 0.00112 -0.00095 0.00018 3.13266 D91 -0.00189 0.00000 -0.00114 0.00138 0.00024 -0.00165 D92 -0.00051 0.00001 -0.00343 0.00395 0.00052 0.00001 D93 -3.13309 -0.00001 -0.00273 0.00184 -0.00089 -3.13398 D94 3.13387 0.00001 -0.00116 0.00162 0.00045 3.13432 D95 0.00129 -0.00001 -0.00047 -0.00049 -0.00096 0.00033 D96 0.00880 -0.00001 0.00163 -0.00226 -0.00062 0.00817 D97 -3.12872 -0.00003 0.00073 -0.00263 -0.00191 -3.13063 D98 3.14141 0.00001 0.00094 -0.00016 0.00078 -3.14100 D99 0.00389 -0.00001 0.00003 -0.00053 -0.00050 0.00339 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.248249 0.001800 NO RMS Displacement 0.057530 0.001200 NO Predicted change in Energy=-6.369546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007623 0.000054 0.003501 2 6 0 0.007308 -0.002167 1.548954 3 1 0 1.049152 -0.014337 1.889094 4 6 0 -0.723015 1.136127 2.210331 5 6 0 -2.118071 1.174741 2.253434 6 6 0 -2.775878 2.253690 2.833510 7 6 0 -2.048030 3.310993 3.374041 8 6 0 -0.657855 3.278745 3.337159 9 6 0 -0.001003 2.194451 2.762551 10 1 0 1.082836 2.170080 2.745840 11 1 0 -0.083193 4.093349 3.761456 12 1 0 -2.561788 4.150574 3.826724 13 1 0 -3.858890 2.268368 2.866247 14 1 0 -2.687779 0.349757 1.844599 15 8 0 -0.620114 -1.252216 1.838998 16 6 0 -0.323343 -2.173353 0.776228 17 8 0 0.228726 -1.378503 -0.286542 18 6 0 -1.623676 -2.829051 0.337922 19 1 0 -2.081903 -3.352368 1.178734 20 1 0 -2.321608 -2.075411 -0.028026 21 1 0 -1.431227 -3.549440 -0.458443 22 6 0 0.729793 -3.179191 1.214533 23 1 0 0.335968 -3.812357 2.010898 24 1 0 1.015832 -3.813237 0.373721 25 1 0 1.616889 -2.661365 1.580481 26 1 0 -1.007887 0.291702 -0.336639 27 6 0 1.022437 0.876446 -0.657876 28 6 0 2.368315 0.507274 -0.700979 29 6 0 3.311724 1.348000 -1.281055 30 6 0 2.923188 2.571394 -1.821586 31 6 0 1.583834 2.945235 -1.784703 32 6 0 0.639783 2.099118 -1.210096 33 1 0 -0.404209 2.391317 -1.193384 34 1 0 1.271199 3.891848 -2.209000 35 1 0 3.659105 3.225054 -2.274268 36 1 0 4.352103 1.046768 -1.313792 37 1 0 2.673189 -0.447827 -0.292143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545526 0.000000 3 H 2.161583 1.096030 0.000000 4 C 2.583127 1.505492 2.137132 0.000000 5 C 3.300921 2.529554 3.402639 1.396256 0.000000 6 C 4.555334 3.805930 4.546067 2.418997 1.390442 7 C 5.146466 4.304925 4.780734 2.799986 2.413346 8 C 4.720793 3.795326 3.981853 2.421734 2.780922 9 C 3.525305 2.509586 2.597017 1.395098 2.404369 10 H 3.663132 2.703323 2.346662 2.148703 3.388063 11 H 5.557247 4.655814 4.654140 3.400076 3.864341 12 H 6.194159 5.388298 5.842926 3.883388 3.395248 13 H 5.307808 4.673123 5.500404 3.397928 2.145230 14 H 3.270347 2.733999 3.754890 2.147659 1.082733 15 O 2.304858 1.428428 2.078774 2.419227 2.881970 16 C 2.328194 2.328194 2.789905 3.628919 4.075895 17 O 1.428428 2.304858 2.695819 3.669271 4.298603 18 C 3.275256 3.481089 4.180043 4.476577 4.465866 19 H 4.113702 3.965566 4.631476 4.801808 4.653063 20 H 3.108549 3.494146 4.391515 4.228442 3.976176 21 H 3.852136 4.322288 4.915299 5.438609 5.490348 22 C 3.481089 3.275256 3.251665 4.660927 5.305315 23 H 4.322288 3.852136 3.866319 5.064456 5.563476 24 H 3.965566 4.113702 4.090124 5.558141 6.183413 25 H 3.494146 3.108549 2.724762 4.504754 5.396156 26 H 1.096030 2.161583 3.046138 2.698382 2.953091 27 C 1.505492 2.583127 2.698382 3.367588 4.292726 28 C 2.529554 3.300921 2.953091 4.292726 5.413107 29 C 3.805930 4.555334 4.126141 5.339830 6.481150 30 C 4.304925 5.146466 4.895627 5.622378 6.631043 31 C 3.795326 4.720793 4.747814 4.955272 5.757197 32 C 2.509586 3.525305 3.773493 3.805770 4.522861 33 H 2.703323 3.663132 4.171463 3.641760 4.037071 34 H 4.655814 5.557247 5.665859 5.576860 6.227612 35 H 5.388298 6.194159 5.885499 6.608950 7.621000 36 H 4.673123 5.307808 4.721643 6.179341 7.389495 37 H 2.733999 3.270347 2.753762 4.506161 5.662938 6 7 8 9 10 6 C 0.000000 7 C 1.392776 0.000000 8 C 2.406330 1.391038 0.000000 9 C 2.776415 2.410582 1.391877 0.000000 10 H 3.860616 3.390964 2.146812 1.084241 0.000000 11 H 3.390572 2.150059 1.083440 2.147179 2.467805 12 H 2.151855 1.083405 2.150517 3.393597 4.286485 13 H 1.083606 2.150381 3.389579 3.859989 4.944170 14 H 2.147247 3.393728 3.863586 3.385898 4.282914 15 O 4.234117 5.021770 4.772370 3.621569 3.928678 16 C 5.463154 6.308821 6.032880 4.809065 4.972135 17 O 5.652893 6.369839 5.967176 4.702738 4.745238 18 C 5.778389 6.862815 6.872656 5.809257 6.173701 19 H 5.886236 7.015760 7.117469 6.132359 6.555061 20 H 5.209210 6.376696 6.539077 5.603950 6.108090 21 H 6.805980 7.882507 7.850402 6.738890 7.021457 22 C 6.665359 7.382564 6.938014 5.639721 5.575324 23 H 6.867110 7.634376 7.282196 6.063025 6.073508 24 H 7.565397 8.315276 7.866346 6.544676 6.436732 25 H 6.710011 7.233087 6.598885 5.252982 4.998614 26 H 4.126141 4.895627 4.747814 3.773493 4.171463 27 C 5.339830 5.622378 4.955272 3.805770 3.641760 28 C 6.481150 6.631043 5.757197 4.522861 4.037071 29 C 7.403298 7.365474 6.388523 5.295412 4.675429 30 C 7.365474 7.228731 6.319562 5.450439 4.940579 31 C 6.388523 6.319562 5.600881 4.873696 4.623601 32 C 5.295412 5.450439 4.873696 4.025123 3.981301 33 H 4.675429 4.940579 4.623601 3.981301 4.216366 34 H 6.670031 6.521121 5.903984 5.405180 5.248848 35 H 8.272966 8.030079 7.080053 6.310949 5.740350 36 H 8.334561 8.250103 7.191157 6.073161 5.332031 37 H 6.838146 7.061128 6.176975 4.843975 4.314163 11 12 13 14 15 11 H 0.000000 12 H 2.480115 0.000000 13 H 4.288105 2.479454 0.000000 14 H 4.946988 4.288462 2.469076 0.000000 15 O 5.706066 6.075466 4.892793 2.615643 0.000000 16 C 6.945561 7.369411 6.049559 3.619124 1.437375 17 O 6.813570 7.434825 6.320471 4.004328 2.292247 18 C 7.874851 7.859196 6.113288 3.675215 2.397243 19 H 8.130436 7.970965 6.131725 3.810012 2.642615 20 H 7.577880 7.326642 5.441367 3.085814 2.656785 21 H 8.833853 8.884315 7.126991 4.699645 3.348638 22 C 7.748393 8.448876 7.311640 4.952803 2.434223 23 H 8.108041 8.666169 7.436643 5.147222 2.738241 24 H 8.671718 9.388551 8.183002 5.762876 3.373750 25 H 7.298842 8.301173 7.479279 5.259922 2.656448 26 H 5.665859 5.885499 4.721643 2.753762 2.695819 27 C 5.576860 6.608950 6.179341 4.506161 3.669271 28 C 6.227612 7.621000 7.389495 5.662938 4.298603 29 C 6.670031 8.272966 8.334561 6.838146 5.652893 30 C 6.521121 8.030079 8.250103 7.061128 6.369839 31 C 5.903984 7.080053 7.191157 6.176975 5.967176 32 C 5.405180 6.310949 6.073161 4.843975 4.702738 33 H 5.248848 5.740350 5.332031 4.314163 4.745238 34 H 6.125465 7.154628 7.396732 6.682184 6.813570 35 H 7.154628 8.762318 9.157533 8.094155 7.434825 36 H 7.396732 9.157533 9.294377 7.747335 6.320471 37 H 6.682184 8.094155 7.747335 5.825958 4.004328 16 17 18 19 20 16 C 0.000000 17 O 1.437375 0.000000 18 C 1.520828 2.434223 0.000000 19 H 2.155138 3.373750 1.091237 0.000000 20 H 2.156265 2.656448 1.090412 1.773230 0.000000 21 H 2.155327 2.738241 1.090961 1.772728 1.775049 22 C 1.520828 2.397243 2.535718 2.817252 3.474670 23 H 2.155327 3.348638 2.757887 2.598112 3.773181 24 H 2.155138 2.642615 2.817252 3.233638 3.784170 25 H 2.156265 2.656785 3.474670 3.784170 4.294460 26 H 2.789905 2.078774 3.251665 4.090124 2.724762 27 C 3.628919 2.419227 4.660927 5.558141 4.504754 28 C 4.075895 2.881970 5.305315 6.183413 5.396156 29 C 5.463154 4.234117 6.665359 7.565397 6.710011 30 C 6.308821 5.021770 7.382564 8.315276 7.233087 31 C 6.032880 4.772370 6.938014 7.866346 6.598885 32 C 4.809065 3.621569 5.639721 6.544676 5.252982 33 H 4.972135 3.928678 5.575324 6.436732 4.998614 34 H 6.945561 5.706066 7.748393 8.671718 7.298842 35 H 7.369411 6.075466 8.448876 9.388551 8.301173 36 H 6.049559 4.892793 7.311640 8.183002 7.479279 37 H 3.619124 2.615643 4.952803 5.762876 5.259922 21 22 23 24 25 21 H 0.000000 22 C 2.757887 0.000000 23 H 3.047909 1.090961 0.000000 24 H 2.598112 1.091237 1.772728 0.000000 25 H 3.773181 1.090412 1.775049 1.773230 0.000000 26 H 3.866319 4.180043 4.915299 4.631476 4.391515 27 C 5.064456 4.476577 5.438609 4.801808 4.228442 28 C 5.563476 4.465866 5.490348 4.653063 3.976176 29 C 6.867110 5.778389 6.805980 5.886236 5.209210 30 C 7.634376 6.862815 7.882507 7.015760 6.376696 31 C 7.282196 6.872656 7.850402 7.117469 6.539077 32 C 6.063025 5.809257 6.738890 6.132359 5.603950 33 H 6.073508 6.173701 7.021457 6.555061 6.108090 34 H 8.108041 7.874851 8.833853 8.130436 7.577880 35 H 8.666169 7.859196 8.884315 7.970965 7.326642 36 H 7.436643 6.113288 7.126991 6.131725 5.441367 37 H 5.147222 3.675215 4.699645 3.810012 3.085814 26 27 28 29 30 26 H 0.000000 27 C 2.137132 0.000000 28 C 3.402639 1.396256 0.000000 29 C 4.546067 2.418997 1.390442 0.000000 30 C 4.780734 2.799986 2.413346 1.392776 0.000000 31 C 3.981853 2.421734 2.780922 2.406330 1.391038 32 C 2.597017 1.395098 2.404369 2.776415 2.410582 33 H 2.346662 2.148703 3.388063 3.860616 3.390964 34 H 4.654140 3.400076 3.864341 3.390572 2.150059 35 H 5.842926 3.883388 3.395248 2.151855 1.083405 36 H 5.500404 3.397928 2.145230 1.083606 2.150381 37 H 3.754890 2.147659 1.082733 2.147247 3.393728 31 32 33 34 35 31 C 0.000000 32 C 1.391877 0.000000 33 H 2.146812 1.084241 0.000000 34 H 1.083440 2.147179 2.467805 0.000000 35 H 2.150517 3.393597 4.286485 2.480115 0.000000 36 H 3.389579 3.859989 4.944170 4.288105 2.479454 37 H 3.863586 3.385898 4.282914 4.946988 4.288462 36 37 36 H 0.000000 37 H 2.469076 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 -0.651604 -0.415421 0.567393 2 6 0 0.651604 0.415421 0.567393 3 1 0 1.500029 -0.263915 0.426117 4 6 0 0.720101 1.522043 -0.451037 5 6 0 -0.000000 2.706554 -0.283938 6 6 0 0.044287 3.701384 -1.254341 7 6 0 0.805218 3.523530 -2.407240 8 6 0 1.527385 2.347246 -2.579917 9 6 0 1.487594 1.355532 -1.604088 10 1 0 2.060656 0.445121 -1.739476 11 1 0 2.127716 2.202988 -3.470218 12 1 0 0.839748 4.299927 -3.162079 13 1 0 -0.514122 4.618662 -1.109487 14 1 0 -0.583868 2.853865 0.615900 15 8 0 0.656326 0.939593 1.896162 16 6 0 -0.000000 0.000000 2.763600 17 8 0 -0.656326 -0.939593 1.896162 18 6 0 -1.016584 0.757643 3.603511 19 1 0 -0.517390 1.531800 4.188562 20 1 0 -1.760526 1.229287 2.960782 21 1 0 -1.522124 0.074666 4.287738 22 6 0 1.016584 -0.757643 3.603511 23 1 0 1.522124 -0.074666 4.287738 24 1 0 0.517390 -1.531800 4.188562 25 1 0 1.760526 -1.229287 2.960782 26 1 0 -1.500029 0.263915 0.426117 27 6 0 -0.720101 -1.522043 -0.451037 28 6 0 -0.000000 -2.706554 -0.283938 29 6 0 -0.044287 -3.701384 -1.254341 30 6 0 -0.805218 -3.523530 -2.407240 31 6 0 -1.527385 -2.347246 -2.579917 32 6 0 -1.487594 -1.355532 -1.604088 33 1 0 -2.060656 -0.445121 -1.739476 34 1 0 -2.127716 -2.202988 -3.470218 35 1 0 -0.839748 -4.299927 -3.162079 36 1 0 0.514122 -4.618662 -1.109487 37 1 0 0.583868 -2.853865 0.615900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4076307 0.3564767 0.2170436 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 1409.6166556116 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= 8.25D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632539/Gau-11496.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 0.000000 -0.000000 0.008729 Ang= 1.00 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) (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) (A) (B) (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 6.00D-15 for 1799. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2669 797. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 2019 663. Error on total polarization charges = 0.01730 SCF Done: E(RB3LYP) = -809.338484251 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000313848 -0.000217472 0.000230805 2 6 -0.000363563 -0.000116689 -0.000230805 3 1 0.000245116 -0.000042701 0.000082840 4 6 0.000423143 0.000126944 0.000055855 5 6 -0.000313204 0.000057657 -0.000048712 6 6 -0.000004144 -0.000110837 -0.000032433 7 6 0.000131995 -0.000008673 0.000050187 8 6 -0.000151892 0.000064718 -0.000022560 9 6 -0.000029259 -0.000053209 0.000030853 10 1 0.000061803 -0.000040603 -0.000032118 11 1 0.000058461 0.000042841 0.000047459 12 1 -0.000044424 0.000074155 0.000028444 13 1 -0.000083713 0.000022699 -0.000007112 14 1 0.000018862 -0.000084331 -0.000007907 15 8 0.000066891 -0.000260696 0.000115561 16 6 0.000114213 0.000767685 -0.000000000 17 8 -0.000139885 -0.000229933 -0.000115561 18 6 0.000062253 -0.000103120 0.000042183 19 1 -0.000083389 -0.000022335 0.000091039 20 1 -0.000056340 0.000117096 -0.000041123 21 1 -0.000005051 -0.000045368 -0.000102912 22 6 -0.000089576 -0.000080531 -0.000042183 23 1 -0.000008375 -0.000044873 0.000102912 24 1 0.000073275 -0.000045643 -0.000091039 25 1 0.000087987 0.000095623 0.000041123 26 1 -0.000246930 0.000030504 -0.000082840 27 6 -0.000367862 0.000244627 -0.000055855 28 6 0.000316424 -0.000036017 0.000048712 29 6 -0.000028301 -0.000107243 0.000032433 30 6 -0.000128803 0.000030127 -0.000050187 31 6 0.000164153 0.000017698 0.000022560 32 6 0.000012502 -0.000059422 -0.000030853 33 1 -0.000070946 -0.000020853 0.000032118 34 1 -0.000043457 0.000058004 -0.000047459 35 1 0.000064087 0.000058011 -0.000028444 36 1 0.000086696 -0.000002653 0.000007112 37 1 -0.000042595 -0.000075188 0.000007907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767685 RMS 0.000142269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290201 RMS 0.000071581 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= -7.56D-05 DEPred=-6.37D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4853D-01 6.7309D-01 Trust test= 1.19D+00 RLast= 2.24D-01 DXMaxT set to 6.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00199 0.00420 0.00421 0.00651 0.00844 Eigenvalues --- 0.01339 0.01507 0.01515 0.02093 0.02098 Eigenvalues --- 0.02115 0.02119 0.02122 0.02124 0.02136 Eigenvalues --- 0.02138 0.02139 0.02139 0.02143 0.02146 Eigenvalues --- 0.02146 0.02148 0.02149 0.02168 0.04580 Eigenvalues --- 0.04613 0.04945 0.04971 0.05295 0.05701 Eigenvalues --- 0.05701 0.05725 0.05781 0.07621 0.08681 Eigenvalues --- 0.08752 0.09546 0.14015 0.14910 0.15920 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 0.16004 0.16013 0.16186 Eigenvalues --- 0.16221 0.20174 0.20340 0.21987 0.22000 Eigenvalues --- 0.22000 0.22010 0.23456 0.23472 0.24989 Eigenvalues --- 0.25092 0.25782 0.29784 0.29923 0.31480 Eigenvalues --- 0.31497 0.33340 0.33669 0.34276 0.34289 Eigenvalues --- 0.34303 0.34334 0.34349 0.34682 0.35128 Eigenvalues --- 0.35139 0.35160 0.35168 0.35182 0.35183 Eigenvalues --- 0.35183 0.35328 0.35382 0.35842 0.36510 Eigenvalues --- 0.37906 0.40632 0.40946 0.41855 0.41867 Eigenvalues --- 0.41890 0.41945 0.45737 0.45887 0.45932 Eigenvalues --- 0.46233 0.46277 0.46293 0.46437 0.48783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.35813437D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94708 0.35944 -0.30652 Iteration 1 RMS(Cart)= 0.00842516 RMS(Int)= 0.00002027 Iteration 2 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 ClnCor: largest displacement from symmetrization is 5.34D-11 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92062 -0.00004 -0.00071 0.00037 -0.00034 2.92028 R2 2.69934 -0.00008 0.00042 -0.00015 0.00028 2.69961 R3 2.07120 0.00026 -0.00064 0.00120 0.00056 2.07175 R4 2.84497 0.00007 -0.00027 0.00038 0.00011 2.84508 R5 2.07120 0.00026 -0.00064 0.00120 0.00056 2.07175 R6 2.84497 0.00007 -0.00027 0.00038 0.00011 2.84508 R7 2.69934 -0.00008 0.00042 -0.00015 0.00028 2.69961 R8 2.63854 0.00029 -0.00014 0.00072 0.00058 2.63912 R9 2.63635 -0.00003 -0.00008 -0.00001 -0.00009 2.63626 R10 2.62756 -0.00000 -0.00006 0.00001 -0.00005 2.62751 R11 2.04607 0.00006 0.00003 0.00018 0.00021 2.04627 R12 2.63197 0.00013 0.00006 0.00026 0.00032 2.63228 R13 2.04772 0.00009 -0.00013 0.00033 0.00020 2.04792 R14 2.62868 0.00001 -0.00006 0.00005 -0.00001 2.62867 R15 2.04734 0.00009 -0.00012 0.00034 0.00022 2.04756 R16 2.63027 0.00014 0.00001 0.00032 0.00033 2.63060 R17 2.04741 0.00008 -0.00011 0.00030 0.00019 2.04759 R18 2.04892 0.00006 -0.00008 0.00025 0.00017 2.04909 R19 2.71625 -0.00017 0.00045 -0.00073 -0.00027 2.71597 R20 2.71625 -0.00017 0.00045 -0.00073 -0.00027 2.71597 R21 2.87395 0.00010 -0.00044 0.00066 0.00022 2.87416 R22 2.87395 0.00010 -0.00044 0.00066 0.00022 2.87416 R23 2.06214 0.00011 -0.00023 0.00052 0.00029 2.06243 R24 2.06058 0.00013 -0.00024 0.00054 0.00029 2.06087 R25 2.06162 0.00011 -0.00023 0.00050 0.00027 2.06189 R26 2.06162 0.00011 -0.00023 0.00050 0.00027 2.06189 R27 2.06214 0.00011 -0.00023 0.00052 0.00029 2.06243 R28 2.06058 0.00013 -0.00024 0.00054 0.00029 2.06087 R29 2.63854 0.00029 -0.00014 0.00072 0.00058 2.63912 R30 2.63635 -0.00003 -0.00008 -0.00001 -0.00009 2.63626 R31 2.62756 -0.00000 -0.00006 0.00001 -0.00005 2.62751 R32 2.04607 0.00006 0.00003 0.00018 0.00021 2.04627 R33 2.63197 0.00013 0.00006 0.00026 0.00032 2.63228 R34 2.04772 0.00009 -0.00013 0.00033 0.00020 2.04792 R35 2.62868 0.00001 -0.00006 0.00005 -0.00001 2.62867 R36 2.04734 0.00009 -0.00012 0.00034 0.00022 2.04756 R37 2.63027 0.00014 0.00001 0.00032 0.00033 2.63060 R38 2.04741 0.00008 -0.00011 0.00030 0.00019 2.04759 R39 2.04892 0.00006 -0.00008 0.00025 0.00017 2.04909 A1 1.77221 0.00002 0.00011 0.00057 0.00068 1.77289 A2 1.89602 -0.00001 -0.00001 0.00013 0.00011 1.89614 A3 2.01919 -0.00002 0.00033 -0.00045 -0.00013 2.01906 A4 1.92281 -0.00003 0.00030 -0.00079 -0.00049 1.92232 A5 1.93842 -0.00002 -0.00062 0.00019 -0.00043 1.93799 A6 1.91047 0.00004 -0.00007 0.00031 0.00024 1.91071 A7 1.89602 -0.00001 -0.00001 0.00013 0.00011 1.89614 A8 2.01919 -0.00002 0.00033 -0.00045 -0.00013 2.01906 A9 1.77221 0.00002 0.00011 0.00057 0.00068 1.77289 A10 1.91047 0.00004 -0.00007 0.00031 0.00024 1.91071 A11 1.92281 -0.00003 0.00030 -0.00079 -0.00049 1.92232 A12 1.93842 -0.00002 -0.00062 0.00019 -0.00043 1.93799 A13 2.11666 -0.00022 0.00028 -0.00112 -0.00085 2.11582 A14 2.09025 0.00021 -0.00019 0.00105 0.00086 2.09111 A15 2.07589 0.00000 -0.00009 0.00008 -0.00001 2.07588 A16 2.10252 -0.00000 0.00007 -0.00001 0.00006 2.10259 A17 2.08633 -0.00006 0.00049 -0.00058 -0.00009 2.08624 A18 2.09422 0.00006 -0.00057 0.00059 0.00002 2.09424 A19 2.09873 -0.00003 -0.00001 -0.00012 -0.00014 2.09859 A20 2.08972 0.00003 -0.00002 0.00015 0.00014 2.08986 A21 2.09473 0.00000 0.00003 -0.00003 0.00000 2.09474 A22 2.08791 0.00003 -0.00001 0.00012 0.00011 2.08803 A23 2.09744 -0.00002 0.00001 -0.00011 -0.00010 2.09733 A24 2.09781 -0.00001 0.00001 -0.00001 -0.00001 2.09781 A25 2.09512 0.00002 -0.00009 0.00011 0.00002 2.09515 A26 2.09701 0.00000 0.00001 0.00004 0.00006 2.09707 A27 2.09103 -0.00003 0.00007 -0.00016 -0.00008 2.09094 A28 2.10614 -0.00002 0.00013 -0.00018 -0.00005 2.10609 A29 2.08770 -0.00004 0.00010 -0.00036 -0.00026 2.08744 A30 2.08934 0.00006 -0.00023 0.00054 0.00031 2.08965 A31 1.89652 -0.00010 -0.00064 0.00013 -0.00051 1.89602 A32 1.84586 0.00018 0.00030 0.00084 0.00114 1.84700 A33 1.88900 -0.00009 -0.00026 -0.00014 -0.00040 1.88860 A34 1.93234 -0.00006 0.00019 -0.00038 -0.00019 1.93216 A35 1.93234 -0.00006 0.00019 -0.00038 -0.00019 1.93216 A36 1.88900 -0.00009 -0.00026 -0.00014 -0.00040 1.88860 A37 1.97142 0.00012 -0.00013 0.00023 0.00010 1.97152 A38 1.89652 -0.00010 -0.00064 0.00013 -0.00051 1.89602 A39 1.92169 0.00004 -0.00032 0.00054 0.00021 1.92190 A40 1.92410 -0.00008 0.00060 -0.00104 -0.00044 1.92366 A41 1.92223 0.00004 -0.00035 0.00063 0.00028 1.92252 A42 1.89786 0.00000 0.00011 -0.00027 -0.00016 1.89771 A43 1.89637 0.00000 -0.00025 0.00052 0.00026 1.89664 A44 1.90108 -0.00000 0.00021 -0.00037 -0.00017 1.90091 A45 1.92223 0.00004 -0.00035 0.00063 0.00028 1.92252 A46 1.92169 0.00004 -0.00032 0.00054 0.00021 1.92190 A47 1.92410 -0.00008 0.00060 -0.00104 -0.00044 1.92366 A48 1.89637 0.00000 -0.00025 0.00052 0.00026 1.89664 A49 1.90108 -0.00000 0.00021 -0.00037 -0.00017 1.90091 A50 1.89786 0.00000 0.00011 -0.00027 -0.00016 1.89771 A51 2.11666 -0.00022 0.00028 -0.00112 -0.00085 2.11582 A52 2.09025 0.00021 -0.00019 0.00105 0.00086 2.09111 A53 2.07589 0.00000 -0.00009 0.00008 -0.00001 2.07588 A54 2.10252 -0.00000 0.00007 -0.00001 0.00006 2.10259 A55 2.08633 -0.00006 0.00049 -0.00058 -0.00009 2.08624 A56 2.09422 0.00006 -0.00057 0.00059 0.00002 2.09424 A57 2.09873 -0.00003 -0.00001 -0.00012 -0.00014 2.09859 A58 2.08972 0.00003 -0.00002 0.00015 0.00014 2.08986 A59 2.09473 0.00000 0.00003 -0.00003 0.00000 2.09474 A60 2.08791 0.00003 -0.00001 0.00012 0.00011 2.08803 A61 2.09744 -0.00002 0.00001 -0.00011 -0.00010 2.09733 A62 2.09781 -0.00001 0.00001 -0.00001 -0.00001 2.09781 A63 2.09512 0.00002 -0.00009 0.00011 0.00002 2.09515 A64 2.09701 0.00000 0.00001 0.00004 0.00006 2.09707 A65 2.09103 -0.00003 0.00007 -0.00016 -0.00008 2.09094 A66 2.10614 -0.00002 0.00013 -0.00018 -0.00005 2.10609 A67 2.08770 -0.00004 0.00010 -0.00036 -0.00026 2.08744 A68 2.08934 0.00006 -0.00023 0.00054 0.00031 2.08965 D1 1.38785 -0.00001 -0.00076 0.00229 0.00153 1.38938 D2 -2.73929 0.00003 -0.00063 0.00247 0.00184 -2.73745 D3 -0.63879 0.00002 -0.00114 0.00285 0.00171 -0.63708 D4 -2.86869 -0.00004 -0.00038 0.00173 0.00134 -2.86734 D5 -0.71265 0.00000 -0.00025 0.00191 0.00166 -0.71099 D6 1.38785 -0.00001 -0.00076 0.00229 0.00153 1.38938 D7 -0.71265 0.00000 -0.00025 0.00191 0.00166 -0.71099 D8 1.44340 0.00004 -0.00012 0.00209 0.00197 1.44537 D9 -2.73929 0.00003 -0.00063 0.00247 0.00184 -2.73745 D10 0.53099 -0.00005 0.00076 -0.00243 -0.00167 0.52932 D11 -1.47592 -0.00004 0.00061 -0.00255 -0.00195 -1.47787 D12 2.68748 -0.00006 0.00091 -0.00254 -0.00163 2.68585 D13 1.30288 -0.00002 -0.01020 0.00010 -0.01010 1.29278 D14 -1.80892 -0.00002 -0.01005 -0.00008 -0.01014 -1.81905 D15 -0.70486 -0.00003 -0.01012 -0.00047 -0.01059 -0.71545 D16 2.46653 -0.00003 -0.00997 -0.00066 -0.01062 2.45591 D17 -2.83186 -0.00001 -0.01003 0.00018 -0.00985 -2.84171 D18 0.33953 -0.00001 -0.00989 0.00000 -0.00989 0.32965 D19 1.30288 -0.00002 -0.01020 0.00010 -0.01010 1.29278 D20 -1.80892 -0.00002 -0.01005 -0.00008 -0.01014 -1.81905 D21 -2.83186 -0.00001 -0.01003 0.00018 -0.00985 -2.84171 D22 0.33953 -0.00001 -0.00989 0.00000 -0.00989 0.32965 D23 -0.70486 -0.00003 -0.01012 -0.00047 -0.01059 -0.71545 D24 2.46653 -0.00003 -0.00997 -0.00066 -0.01062 2.45591 D25 0.53099 -0.00005 0.00076 -0.00243 -0.00167 0.52932 D26 -1.47592 -0.00004 0.00061 -0.00255 -0.00195 -1.47787 D27 2.68748 -0.00006 0.00091 -0.00254 -0.00163 2.68585 D28 -3.10805 -0.00001 -0.00058 0.00035 -0.00023 -3.10828 D29 0.04972 0.00001 -0.00043 0.00072 0.00028 0.05000 D30 0.00399 -0.00000 -0.00073 0.00055 -0.00019 0.00380 D31 -3.12143 0.00001 -0.00058 0.00091 0.00033 -3.12110 D32 3.10238 -0.00000 0.00022 -0.00009 0.00014 3.10252 D33 -0.04200 0.00000 0.00035 -0.00002 0.00033 -0.04167 D34 -0.01011 0.00000 0.00036 -0.00024 0.00012 -0.00999 D35 3.12869 0.00000 0.00049 -0.00017 0.00031 3.12901 D36 0.00408 -0.00000 0.00037 -0.00037 -0.00001 0.00407 D37 -3.13469 -0.00001 0.00052 -0.00081 -0.00029 -3.13498 D38 3.12943 -0.00002 0.00022 -0.00075 -0.00053 3.12890 D39 -0.00934 -0.00002 0.00037 -0.00119 -0.00082 -0.01015 D40 -0.00609 0.00001 0.00038 -0.00011 0.00027 -0.00583 D41 -3.14040 -0.00000 -0.00010 -0.00014 -0.00024 -3.14064 D42 3.13266 0.00001 0.00023 0.00033 0.00056 3.13322 D43 -0.00165 0.00000 -0.00025 0.00030 0.00005 -0.00160 D44 0.00001 -0.00001 -0.00075 0.00042 -0.00033 -0.00032 D45 -3.13398 0.00000 -0.00053 0.00058 0.00005 -3.13393 D46 3.13432 0.00000 -0.00027 0.00044 0.00018 3.13449 D47 0.00033 0.00002 -0.00005 0.00061 0.00056 0.00089 D48 0.00817 0.00000 0.00038 -0.00024 0.00014 0.00831 D49 -3.13063 0.00000 0.00025 -0.00031 -0.00005 -3.13068 D50 -3.14100 -0.00001 0.00016 -0.00040 -0.00024 -3.14124 D51 0.00339 -0.00001 0.00003 -0.00047 -0.00044 0.00295 D52 -0.22073 0.00002 -0.00022 0.00097 0.00075 -0.21998 D53 -2.29209 0.00004 -0.00047 0.00103 0.00056 -2.29153 D54 1.82162 -0.00001 -0.00026 0.00109 0.00083 1.82245 D55 -0.22073 0.00002 -0.00022 0.00097 0.00075 -0.21998 D56 1.82162 -0.00001 -0.00026 0.00109 0.00083 1.82245 D57 -2.29209 0.00004 -0.00047 0.00103 0.00056 -2.29153 D58 -1.03335 0.00009 -0.00035 0.00195 0.00160 -1.03175 D59 1.06060 0.00007 -0.00003 0.00129 0.00127 1.06187 D60 -3.12428 0.00004 0.00039 0.00057 0.00096 -3.12332 D61 -3.04897 -0.00004 -0.00066 0.00123 0.00056 -3.04840 D62 -0.95501 -0.00006 -0.00034 0.00057 0.00023 -0.95478 D63 1.14329 -0.00009 0.00007 -0.00015 -0.00008 1.14321 D64 1.11258 0.00003 -0.00038 0.00152 0.00115 1.11372 D65 -3.07665 0.00001 -0.00006 0.00087 0.00081 -3.07584 D66 -0.97835 -0.00002 0.00036 0.00014 0.00050 -0.97784 D67 1.14329 -0.00009 0.00007 -0.00015 -0.00008 1.14321 D68 -3.04897 -0.00004 -0.00066 0.00123 0.00056 -3.04840 D69 -0.95501 -0.00006 -0.00034 0.00057 0.00023 -0.95478 D70 -3.12428 0.00004 0.00039 0.00057 0.00096 -3.12332 D71 -1.03335 0.00009 -0.00035 0.00195 0.00160 -1.03175 D72 1.06060 0.00007 -0.00003 0.00129 0.00127 1.06187 D73 -0.97835 -0.00002 0.00036 0.00014 0.00050 -0.97784 D74 1.11258 0.00003 -0.00038 0.00152 0.00115 1.11372 D75 -3.07665 0.00001 -0.00006 0.00087 0.00081 -3.07584 D76 -3.10805 -0.00001 -0.00058 0.00035 -0.00023 -3.10828 D77 0.04972 0.00001 -0.00043 0.00072 0.00028 0.05000 D78 0.00399 -0.00000 -0.00073 0.00055 -0.00019 0.00380 D79 -3.12143 0.00001 -0.00058 0.00091 0.00033 -3.12110 D80 3.10238 -0.00000 0.00022 -0.00009 0.00014 3.10252 D81 -0.04200 0.00000 0.00035 -0.00002 0.00033 -0.04167 D82 -0.01011 0.00000 0.00036 -0.00024 0.00012 -0.00999 D83 3.12869 0.00000 0.00049 -0.00017 0.00031 3.12901 D84 0.00408 -0.00000 0.00037 -0.00037 -0.00001 0.00407 D85 -3.13469 -0.00001 0.00052 -0.00081 -0.00029 -3.13498 D86 3.12943 -0.00002 0.00022 -0.00075 -0.00053 3.12890 D87 -0.00934 -0.00002 0.00037 -0.00119 -0.00082 -0.01015 D88 -0.00609 0.00001 0.00038 -0.00011 0.00027 -0.00583 D89 -3.14040 -0.00000 -0.00010 -0.00014 -0.00024 -3.14064 D90 3.13266 0.00001 0.00023 0.00033 0.00056 3.13322 D91 -0.00165 0.00000 -0.00025 0.00030 0.00005 -0.00160 D92 0.00001 -0.00001 -0.00075 0.00042 -0.00033 -0.00032 D93 -3.13398 0.00000 -0.00053 0.00058 0.00005 -3.13393 D94 3.13432 0.00000 -0.00027 0.00044 0.00018 3.13449 D95 0.00033 0.00002 -0.00005 0.00061 0.00056 0.00089 D96 0.00817 0.00000 0.00038 -0.00024 0.00014 0.00831 D97 -3.13063 0.00000 0.00025 -0.00031 -0.00005 -3.13068 D98 -3.14100 -0.00001 0.00016 -0.00040 -0.00024 -3.14124 D99 0.00339 -0.00001 0.00003 -0.00047 -0.00044 0.00295 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.039817 0.001800 NO RMS Displacement 0.008424 0.001200 NO Predicted change in Energy=-4.052324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008942 0.001536 0.003608 2 6 0 0.009002 -0.001134 1.548847 3 1 0 1.051756 -0.012707 1.887163 4 6 0 -0.721227 1.136355 2.211845 5 6 0 -2.116720 1.178579 2.246545 6 6 0 -2.775238 2.256169 2.828277 7 6 0 -2.047702 3.308648 3.378982 8 6 0 -0.657424 3.272969 3.350260 9 6 0 0.000184 2.189813 2.773947 10 1 0 1.084118 2.162454 2.763410 11 1 0 -0.083117 4.083757 3.782526 12 1 0 -2.562055 4.147398 3.832808 13 1 0 -3.858496 2.273852 2.854199 14 1 0 -2.686095 0.357004 1.830164 15 8 0 -0.616750 -1.251761 1.840718 16 6 0 -0.323095 -2.171686 0.776228 17 8 0 0.225640 -1.377089 -0.288263 18 6 0 -1.624996 -2.827151 0.341850 19 1 0 -2.081300 -3.350038 1.184173 20 1 0 -2.323571 -2.072937 -0.022142 21 1 0 -1.435418 -3.547676 -0.455276 22 6 0 0.731609 -3.177757 1.210605 23 1 0 0.340491 -3.811889 2.007731 24 1 0 1.015934 -3.810832 0.368283 25 1 0 1.619487 -2.659570 1.574597 26 1 0 -1.009903 0.294018 -0.334708 27 6 0 1.020794 0.877184 -0.659389 28 6 0 2.368139 0.511339 -0.694090 29 6 0 3.311833 1.350559 -1.275821 30 6 0 2.922192 2.569246 -1.826527 31 6 0 1.581741 2.939835 -1.797804 32 6 0 0.637298 2.095026 -1.221492 33 1 0 -0.407656 2.384394 -1.210954 34 1 0 1.268334 3.882693 -2.230071 35 1 0 3.658436 3.221938 -2.280352 36 1 0 4.353322 1.052130 -1.301743 37 1 0 2.673687 -0.440404 -0.277708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545346 0.000000 3 H 2.161727 1.096325 0.000000 4 C 2.582920 1.505550 2.137576 0.000000 5 C 3.295288 2.529268 3.404050 1.396562 0.000000 6 C 4.551321 3.805830 4.547458 2.419283 1.390417 7 C 5.146522 4.305122 4.781586 2.800108 2.413374 8 C 4.724710 3.795914 3.982163 2.421814 2.781043 9 C 3.530357 2.510218 2.596784 1.395051 2.404585 10 H 3.671628 2.704099 2.345246 2.148575 3.388292 11 H 5.563295 4.656623 4.654176 3.400206 3.864562 12 H 6.194299 5.388611 5.843941 3.883626 3.395356 13 H 5.301731 4.673012 5.502189 3.398378 2.145379 14 H 3.260340 2.733304 3.756523 2.147970 1.082842 15 O 2.305463 1.428574 2.078780 2.419039 2.884641 16 C 2.327772 2.327772 2.790265 3.628035 4.074702 17 O 1.428574 2.305463 2.697496 3.669400 4.294571 18 C 3.275287 3.480397 4.180201 4.474713 4.462681 19 H 4.113569 3.964531 4.631200 4.799336 4.651694 20 H 3.108313 3.493031 4.391221 4.225844 3.970149 21 H 3.852572 4.322131 4.916204 5.437255 5.486482 22 C 3.480397 3.275287 3.252347 4.660984 5.306959 23 H 4.322131 3.852572 3.867068 5.064980 5.567736 24 H 3.964531 4.113569 4.090726 5.557977 6.183495 25 H 3.493031 3.108313 2.725050 4.504894 5.398346 26 H 1.096325 2.161727 3.046511 2.697739 2.944547 27 C 1.505550 2.582920 2.697739 3.368352 4.287107 28 C 2.529268 3.295288 2.944547 4.287107 5.404304 29 C 3.805830 4.551321 4.119577 5.336222 6.473471 30 C 4.305122 5.146522 4.894539 5.624600 6.626802 31 C 3.795914 4.724710 4.751566 4.963214 5.756509 32 C 2.510218 3.530357 3.778631 3.814766 4.522363 33 H 2.704099 3.671628 4.180228 3.656704 4.040939 34 H 4.656623 5.563295 5.672095 5.588501 6.229841 35 H 5.388611 6.194299 5.884378 6.611425 7.617122 36 H 4.673012 5.301731 4.712043 6.172799 7.380229 37 H 2.733304 3.260340 2.738659 4.495496 5.651633 6 7 8 9 10 6 C 0.000000 7 C 1.392945 0.000000 8 C 2.406550 1.391032 0.000000 9 C 2.776746 2.410746 1.392053 0.000000 10 H 3.861039 3.391311 2.147233 1.084331 0.000000 11 H 3.390897 2.150171 1.083540 2.147369 2.468287 12 H 2.152040 1.083522 2.150604 3.393876 4.286980 13 H 1.083712 2.150622 3.389863 3.860429 4.944703 14 H 2.147325 3.393904 3.863813 3.386150 4.283119 15 O 4.235554 5.021077 4.770069 3.618834 3.924434 16 C 5.461667 6.307349 6.031723 4.808125 4.971308 17 O 5.649660 6.369686 5.970066 4.706459 4.751637 18 C 5.774557 6.859364 6.870094 5.807429 6.172471 19 H 5.883382 7.011164 7.112214 6.127798 6.549918 20 H 5.202889 6.372221 6.536654 5.602588 6.108206 21 H 6.801577 7.879442 7.849113 6.738517 7.022363 22 C 6.666513 7.382403 6.936815 5.638247 5.572550 23 H 6.870400 7.634516 7.279659 6.059977 6.067685 24 H 7.565254 8.314877 7.865911 6.544213 6.435948 25 H 6.711915 7.233512 6.597903 5.251390 4.995178 26 H 4.119577 4.894539 4.751566 3.778631 4.180228 27 C 5.336222 5.624600 4.963214 3.814766 3.656704 28 C 6.473471 6.626802 5.756509 4.522363 4.040939 29 C 7.397038 7.363825 6.391501 5.298301 4.683724 30 C 7.363825 7.234908 6.333088 5.463192 4.960999 31 C 6.391501 6.333088 5.623824 4.895382 4.653667 32 C 5.298301 5.463192 4.895382 4.047028 4.010441 33 H 4.683724 4.960999 4.653667 4.010441 4.250908 34 H 6.677045 6.541185 5.934677 5.432701 5.284695 35 H 8.271817 8.037139 7.094579 6.324084 5.761003 36 H 8.326052 8.244645 7.188939 6.070864 5.333477 37 H 6.827110 7.051120 6.168273 4.835108 4.306970 11 12 13 14 15 11 H 0.000000 12 H 2.480265 0.000000 13 H 4.288476 2.479638 0.000000 14 H 4.947313 4.288713 2.469307 0.000000 15 O 5.702906 6.074830 4.895509 2.621150 0.000000 16 C 6.944493 7.367934 6.048126 3.617848 1.437232 17 O 6.818174 7.434678 6.315426 3.996625 2.293009 18 C 7.872502 7.855520 6.109063 3.671491 2.396876 19 H 8.124376 7.966049 6.129890 3.811199 2.641727 20 H 7.576279 7.321891 5.433591 3.076861 2.656654 21 H 8.833258 8.880942 7.121384 4.694033 3.348586 22 C 7.746492 8.448791 7.313721 4.955713 2.434045 23 H 8.103737 8.666368 7.442059 5.154748 2.738331 24 H 8.671188 9.388204 8.183106 5.763070 3.373806 25 H 7.297004 8.301784 7.482267 5.263371 2.655843 26 H 5.672095 5.884378 4.712043 2.738659 2.697496 27 C 5.588501 6.611425 6.172799 4.495496 3.669400 28 C 6.229841 7.617122 7.380229 5.651633 4.294571 29 C 6.677045 8.271817 8.326052 6.827110 5.649660 30 C 6.541185 8.037139 8.244645 7.051120 6.369686 31 C 5.934677 7.094579 7.188939 6.168273 5.970066 32 C 5.432701 6.324084 6.070864 4.835108 4.706459 33 H 5.284695 5.761003 5.333477 4.306970 4.751637 34 H 6.165887 7.176381 7.397469 6.674841 6.818174 35 H 7.176381 8.770503 9.152418 8.084384 7.434678 36 H 7.397469 9.152418 9.284310 7.735984 6.315426 37 H 6.674841 8.084384 7.735984 5.814315 3.996625 16 17 18 19 20 16 C 0.000000 17 O 1.437232 0.000000 18 C 1.520942 2.434045 0.000000 19 H 2.155509 3.373806 1.091390 0.000000 20 H 2.156165 2.655843 1.090566 1.773380 0.000000 21 H 2.155740 2.738331 1.091103 1.773137 1.775183 22 C 1.520942 2.396876 2.535991 2.818304 3.474826 23 H 2.155740 3.348586 2.758262 2.599351 3.773800 24 H 2.155509 2.641727 2.818304 3.235872 3.784839 25 H 2.156165 2.656654 3.474826 3.784839 4.294347 26 H 2.790265 2.078780 3.252347 4.090726 2.725050 27 C 3.628035 2.419039 4.660984 5.557977 4.504894 28 C 4.074702 2.884641 5.306959 6.183495 5.398346 29 C 5.461667 4.235554 6.666513 7.565254 6.711915 30 C 6.307349 5.021077 7.382403 8.314877 7.233512 31 C 6.031723 4.770069 6.936815 7.865911 6.597903 32 C 4.808125 3.618834 5.638247 6.544213 5.251390 33 H 4.971308 3.924434 5.572550 6.435948 4.995178 34 H 6.944493 5.702906 7.746492 8.671188 7.297004 35 H 7.367934 6.074830 8.448791 9.388204 8.301784 36 H 6.048126 4.895509 7.313721 8.183106 7.482267 37 H 3.617848 2.621150 4.955713 5.763070 5.263371 21 22 23 24 25 21 H 0.000000 22 C 2.758262 0.000000 23 H 3.047961 1.091103 0.000000 24 H 2.599351 1.091390 1.773137 0.000000 25 H 3.773800 1.090566 1.775183 1.773380 0.000000 26 H 3.867068 4.180201 4.916204 4.631200 4.391221 27 C 5.064980 4.474713 5.437255 4.799336 4.225844 28 C 5.567736 4.462681 5.486482 4.651694 3.970149 29 C 6.870400 5.774557 6.801577 5.883382 5.202889 30 C 7.634516 6.859364 7.879442 7.011164 6.372221 31 C 7.279659 6.870094 7.849113 7.112214 6.536654 32 C 6.059977 5.807429 6.738517 6.127798 5.602588 33 H 6.067685 6.172471 7.022363 6.549918 6.108206 34 H 8.103737 7.872502 8.833258 8.124376 7.576279 35 H 8.666368 7.855520 8.880942 7.966049 7.321891 36 H 7.442059 6.109063 7.121384 6.129890 5.433591 37 H 5.154748 3.671491 4.694033 3.811199 3.076861 26 27 28 29 30 26 H 0.000000 27 C 2.137576 0.000000 28 C 3.404050 1.396562 0.000000 29 C 4.547458 2.419283 1.390417 0.000000 30 C 4.781586 2.800108 2.413374 1.392945 0.000000 31 C 3.982163 2.421814 2.781043 2.406550 1.391032 32 C 2.596784 1.395051 2.404585 2.776746 2.410746 33 H 2.345246 2.148575 3.388292 3.861039 3.391311 34 H 4.654176 3.400206 3.864562 3.390897 2.150171 35 H 5.843941 3.883626 3.395356 2.152040 1.083522 36 H 5.502189 3.398378 2.145379 1.083712 2.150622 37 H 3.756523 2.147970 1.082842 2.147325 3.393904 31 32 33 34 35 31 C 0.000000 32 C 1.392053 0.000000 33 H 2.147233 1.084331 0.000000 34 H 1.083540 2.147369 2.468287 0.000000 35 H 2.150604 3.393876 4.286980 2.480265 0.000000 36 H 3.389863 3.860429 4.944703 4.288476 2.479638 37 H 3.863813 3.386150 4.283119 4.947313 4.288713 36 37 36 H 0.000000 37 H 2.469307 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 -0.653165 -0.412794 0.566109 2 6 0 0.653165 0.412794 0.566109 3 1 0 1.499154 -0.269896 0.424109 4 6 0 0.725328 1.519983 -0.451538 5 6 0 0.000000 2.702152 -0.287947 6 6 0 0.047372 3.698216 -1.256901 7 6 0 0.816704 3.524055 -2.404983 8 6 0 1.543716 2.350275 -2.574281 9 6 0 1.500847 1.357228 -1.599688 10 1 0 2.077575 0.448593 -1.732135 11 1 0 2.150562 2.208987 -3.460755 12 1 0 0.853477 4.301396 -3.158911 13 1 0 -0.515310 4.613465 -1.114983 14 1 0 -0.590000 2.846658 0.608471 15 8 0 0.661403 0.936493 1.895205 16 6 0 -0.000000 0.000000 2.761901 17 8 0 -0.661403 -0.936493 1.895205 18 6 0 -1.012648 0.763122 3.601813 19 1 0 -0.509654 1.535568 4.186156 20 1 0 -1.754406 1.237908 2.958610 21 1 0 -1.521713 0.083100 4.286596 22 6 0 1.012648 -0.763122 3.601813 23 1 0 1.521713 -0.083100 4.286596 24 1 0 0.509654 -1.535568 4.186156 25 1 0 1.754406 -1.237908 2.958610 26 1 0 -1.499154 0.269896 0.424109 27 6 0 -0.725328 -1.519983 -0.451538 28 6 0 -0.000000 -2.702152 -0.287947 29 6 0 -0.047372 -3.698216 -1.256901 30 6 0 -0.816704 -3.524055 -2.404983 31 6 0 -1.543716 -2.350275 -2.574281 32 6 0 -1.500847 -1.357228 -1.599688 33 1 0 -2.077575 -0.448593 -1.732135 34 1 0 -2.150562 -2.208987 -3.460755 35 1 0 -0.853477 -4.301396 -3.158911 36 1 0 0.515310 -4.613465 -1.114983 37 1 0 0.590000 -2.846658 0.608471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4077546 0.3558757 0.2171472 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 1409.4768098192 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-13362/632539/Gau-11496.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001155 Ang= 0.13 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) (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) (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 9.21D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 2209 1228. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1599 428. Error on total polarization charges = 0.01736 SCF Done: E(RB3LYP) = -809.338489643 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000097605 -0.000108382 0.000039185 2 6 -0.000124928 -0.000075274 -0.000039185 3 1 0.000058873 0.000004949 0.000042666 4 6 0.000233364 0.000152417 0.000027472 5 6 -0.000182067 0.000043575 0.000010119 6 6 0.000019941 -0.000087649 -0.000032293 7 6 0.000101243 0.000007867 0.000013701 8 6 -0.000106005 0.000023897 0.000011239 9 6 -0.000038016 -0.000058579 -0.000014592 10 1 0.000001540 -0.000011636 -0.000017803 11 1 0.000014740 -0.000000191 0.000010670 12 1 -0.000003178 0.000010105 0.000004073 13 1 -0.000007563 0.000012725 0.000003103 14 1 0.000029868 -0.000017822 0.000003617 15 8 0.000136050 -0.000116194 -0.000103682 16 6 0.000043681 0.000293600 -0.000000000 17 8 -0.000163983 -0.000071556 0.000103682 18 6 -0.000010479 -0.000106969 -0.000003417 19 1 -0.000018061 0.000012576 0.000010473 20 1 -0.000012363 0.000039989 -0.000013937 21 1 -0.000012543 0.000004202 -0.000023533 22 6 -0.000021114 -0.000105387 0.000003417 23 1 0.000013223 0.000000368 0.000023533 24 1 0.000020940 0.000006774 -0.000010473 25 1 0.000023469 0.000034658 0.000013937 26 1 -0.000054882 0.000021873 -0.000042666 27 6 -0.000178887 0.000213750 -0.000027472 28 6 0.000186867 -0.000011313 -0.000010119 29 6 -0.000044593 -0.000078048 0.000032293 30 6 -0.000094568 0.000036999 -0.000013701 31 6 0.000108371 -0.000007997 -0.000011239 32 6 0.000019317 -0.000067109 0.000014592 33 1 -0.000004860 -0.000010684 0.000017803 34 1 -0.000014157 0.000004108 -0.000010670 35 1 0.000005982 0.000008742 -0.000004073 36 1 0.000010940 0.000009972 -0.000003103 37 1 -0.000033762 -0.000008355 -0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293600 RMS 0.000071329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137985 RMS 0.000031854 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= -5.39D-06 DEPred=-4.05D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 1.1320D+00 1.0936D-01 Trust test= 1.33D+00 RLast= 3.65D-02 DXMaxT set to 6.73D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00420 0.00421 0.00651 0.00794 Eigenvalues --- 0.01339 0.01507 0.01518 0.02093 0.02098 Eigenvalues --- 0.02115 0.02115 0.02121 0.02122 0.02136 Eigenvalues --- 0.02137 0.02139 0.02139 0.02143 0.02146 Eigenvalues --- 0.02146 0.02148 0.02150 0.02171 0.04580 Eigenvalues --- 0.04615 0.04972 0.04974 0.05293 0.05696 Eigenvalues --- 0.05703 0.05711 0.05723 0.07620 0.08688 Eigenvalues --- 0.08748 0.09810 0.13981 0.14921 0.15842 Eigenvalues --- 0.15978 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16018 0.16073 Eigenvalues --- 0.16228 0.20335 0.21072 0.21975 0.22000 Eigenvalues --- 0.22000 0.22013 0.23437 0.23472 0.24157 Eigenvalues --- 0.24989 0.25611 0.29620 0.29784 0.31378 Eigenvalues --- 0.31480 0.33196 0.33340 0.34238 0.34276 Eigenvalues --- 0.34295 0.34303 0.34349 0.34407 0.35128 Eigenvalues --- 0.35134 0.35160 0.35161 0.35173 0.35182 Eigenvalues --- 0.35183 0.35184 0.35382 0.35408 0.36709 Eigenvalues --- 0.37911 0.40648 0.40946 0.41827 0.41856 Eigenvalues --- 0.41878 0.41890 0.44873 0.45737 0.45932 Eigenvalues --- 0.46145 0.46265 0.46293 0.46437 0.50344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.54719411D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88293 -0.93448 -0.00273 0.05427 Iteration 1 RMS(Cart)= 0.00318366 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.64D-10 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92028 -0.00002 0.00011 -0.00026 -0.00015 2.92013 R2 2.69961 -0.00002 -0.00006 0.00015 0.00009 2.69970 R3 2.07175 0.00007 0.00062 -0.00038 0.00025 2.07200 R4 2.84508 0.00004 0.00017 -0.00000 0.00017 2.84524 R5 2.07175 0.00007 0.00062 -0.00038 0.00025 2.07200 R6 2.84508 0.00004 0.00017 -0.00000 0.00017 2.84524 R7 2.69961 -0.00002 -0.00006 0.00015 0.00009 2.69970 R8 2.63912 0.00012 0.00050 -0.00008 0.00042 2.63954 R9 2.63626 -0.00008 -0.00007 -0.00020 -0.00027 2.63599 R10 2.62751 -0.00007 -0.00003 -0.00018 -0.00021 2.62730 R11 2.04627 -0.00000 0.00012 -0.00010 0.00002 2.04630 R12 2.63228 0.00004 0.00020 -0.00002 0.00018 2.63247 R13 2.04792 0.00001 0.00018 -0.00014 0.00005 2.04797 R14 2.62867 -0.00006 -0.00001 -0.00019 -0.00020 2.62847 R15 2.04756 0.00001 0.00020 -0.00014 0.00005 2.04761 R16 2.63060 0.00004 0.00022 -0.00006 0.00017 2.63077 R17 2.04759 0.00001 0.00017 -0.00012 0.00005 2.04764 R18 2.04909 -0.00000 0.00013 -0.00012 0.00001 2.04910 R19 2.71597 -0.00014 -0.00046 -0.00008 -0.00053 2.71544 R20 2.71597 -0.00014 -0.00046 -0.00008 -0.00053 2.71544 R21 2.87416 0.00008 0.00027 0.00010 0.00037 2.87454 R22 2.87416 0.00008 0.00027 0.00010 0.00037 2.87454 R23 2.06243 0.00001 0.00027 -0.00024 0.00003 2.06245 R24 2.06087 0.00004 0.00030 -0.00014 0.00016 2.06103 R25 2.06189 0.00001 0.00025 -0.00020 0.00005 2.06194 R26 2.06189 0.00001 0.00025 -0.00020 0.00005 2.06194 R27 2.06243 0.00001 0.00027 -0.00024 0.00003 2.06245 R28 2.06087 0.00004 0.00030 -0.00014 0.00016 2.06103 R29 2.63912 0.00012 0.00050 -0.00008 0.00042 2.63954 R30 2.63626 -0.00008 -0.00007 -0.00020 -0.00027 2.63599 R31 2.62751 -0.00007 -0.00003 -0.00018 -0.00021 2.62730 R32 2.04627 -0.00000 0.00012 -0.00010 0.00002 2.04630 R33 2.63228 0.00004 0.00020 -0.00002 0.00018 2.63247 R34 2.04792 0.00001 0.00018 -0.00014 0.00005 2.04797 R35 2.62867 -0.00006 -0.00001 -0.00019 -0.00020 2.62847 R36 2.04756 0.00001 0.00020 -0.00014 0.00005 2.04761 R37 2.63060 0.00004 0.00022 -0.00006 0.00017 2.63077 R38 2.04759 0.00001 0.00017 -0.00012 0.00005 2.04764 R39 2.04909 -0.00000 0.00013 -0.00012 0.00001 2.04910 A1 1.77289 -0.00003 0.00059 -0.00019 0.00040 1.77329 A2 1.89614 0.00003 0.00007 0.00012 0.00019 1.89633 A3 2.01906 -0.00003 -0.00019 -0.00017 -0.00036 2.01870 A4 1.92232 -0.00002 -0.00054 0.00040 -0.00014 1.92219 A5 1.93799 0.00005 -0.00020 0.00028 0.00008 1.93807 A6 1.91071 -0.00000 0.00025 -0.00038 -0.00013 1.91058 A7 1.89614 0.00003 0.00007 0.00012 0.00019 1.89633 A8 2.01906 -0.00003 -0.00019 -0.00017 -0.00036 2.01870 A9 1.77289 -0.00003 0.00059 -0.00019 0.00040 1.77329 A10 1.91071 -0.00000 0.00025 -0.00038 -0.00013 1.91058 A11 1.92232 -0.00002 -0.00054 0.00040 -0.00014 1.92219 A12 1.93799 0.00005 -0.00020 0.00028 0.00008 1.93807 A13 2.11582 -0.00010 -0.00072 0.00009 -0.00063 2.11518 A14 2.09111 0.00010 0.00069 -0.00007 0.00062 2.09173 A15 2.07588 0.00000 0.00003 -0.00000 0.00003 2.07591 A16 2.10259 -0.00001 0.00001 -0.00003 -0.00002 2.10257 A17 2.08624 -0.00003 -0.00029 0.00007 -0.00021 2.08602 A18 2.09424 0.00004 0.00027 -0.00004 0.00023 2.09447 A19 2.09859 -0.00001 -0.00010 0.00003 -0.00007 2.09851 A20 2.08986 0.00002 0.00012 0.00002 0.00014 2.09000 A21 2.09474 -0.00001 -0.00002 -0.00005 -0.00006 2.09467 A22 2.08803 0.00001 0.00009 -0.00001 0.00008 2.08811 A23 2.09733 -0.00001 -0.00007 0.00002 -0.00006 2.09728 A24 2.09781 -0.00001 -0.00001 -0.00001 -0.00002 2.09778 A25 2.09515 0.00001 0.00006 -0.00004 0.00002 2.09517 A26 2.09707 0.00000 0.00004 0.00002 0.00005 2.09712 A27 2.09094 -0.00001 -0.00011 0.00003 -0.00007 2.09087 A28 2.10609 -0.00001 -0.00009 0.00005 -0.00004 2.10606 A29 2.08744 -0.00001 -0.00022 0.00007 -0.00015 2.08729 A30 2.08965 0.00002 0.00031 -0.00012 0.00018 2.08983 A31 1.89602 0.00003 -0.00026 0.00070 0.00045 1.89647 A32 1.84700 0.00001 0.00101 -0.00084 0.00017 1.84717 A33 1.88860 0.00001 -0.00029 0.00039 0.00010 1.88870 A34 1.93216 -0.00003 -0.00024 0.00001 -0.00023 1.93193 A35 1.93216 -0.00003 -0.00024 0.00001 -0.00023 1.93193 A36 1.88860 0.00001 -0.00029 0.00039 0.00010 1.88870 A37 1.97152 0.00002 0.00010 -0.00001 0.00010 1.97161 A38 1.89602 0.00003 -0.00026 0.00070 0.00045 1.89647 A39 1.92190 0.00001 0.00028 -0.00012 0.00016 1.92206 A40 1.92366 -0.00004 -0.00057 0.00017 -0.00040 1.92326 A41 1.92252 0.00002 0.00029 -0.00004 0.00025 1.92277 A42 1.89771 0.00000 -0.00014 0.00004 -0.00010 1.89760 A43 1.89664 0.00000 0.00032 -0.00004 0.00027 1.89691 A44 1.90091 -0.00000 -0.00017 -0.00001 -0.00018 1.90073 A45 1.92252 0.00002 0.00029 -0.00004 0.00025 1.92277 A46 1.92190 0.00001 0.00028 -0.00012 0.00016 1.92206 A47 1.92366 -0.00004 -0.00057 0.00017 -0.00040 1.92326 A48 1.89664 0.00000 0.00032 -0.00004 0.00027 1.89691 A49 1.90091 -0.00000 -0.00017 -0.00001 -0.00018 1.90073 A50 1.89771 0.00000 -0.00014 0.00004 -0.00010 1.89760 A51 2.11582 -0.00010 -0.00072 0.00009 -0.00063 2.11518 A52 2.09111 0.00010 0.00069 -0.00007 0.00062 2.09173 A53 2.07588 0.00000 0.00003 -0.00000 0.00003 2.07591 A54 2.10259 -0.00001 0.00001 -0.00003 -0.00002 2.10257 A55 2.08624 -0.00003 -0.00029 0.00007 -0.00021 2.08602 A56 2.09424 0.00004 0.00027 -0.00004 0.00023 2.09447 A57 2.09859 -0.00001 -0.00010 0.00003 -0.00007 2.09851 A58 2.08986 0.00002 0.00012 0.00002 0.00014 2.09000 A59 2.09474 -0.00001 -0.00002 -0.00005 -0.00006 2.09467 A60 2.08803 0.00001 0.00009 -0.00001 0.00008 2.08811 A61 2.09733 -0.00001 -0.00007 0.00002 -0.00006 2.09728 A62 2.09781 -0.00001 -0.00001 -0.00001 -0.00002 2.09778 A63 2.09515 0.00001 0.00006 -0.00004 0.00002 2.09517 A64 2.09707 0.00000 0.00004 0.00002 0.00005 2.09712 A65 2.09094 -0.00001 -0.00011 0.00003 -0.00007 2.09087 A66 2.10609 -0.00001 -0.00009 0.00005 -0.00004 2.10606 A67 2.08744 -0.00001 -0.00022 0.00007 -0.00015 2.08729 A68 2.08965 0.00002 0.00031 -0.00012 0.00018 2.08983 D1 1.38938 0.00002 0.00172 0.00086 0.00258 1.39196 D2 -2.73745 0.00002 0.00196 0.00033 0.00229 -2.73516 D3 -0.63708 0.00004 0.00202 0.00045 0.00247 -0.63461 D4 -2.86734 -0.00000 0.00142 0.00126 0.00269 -2.86466 D5 -0.71099 -0.00001 0.00167 0.00074 0.00240 -0.70859 D6 1.38938 0.00002 0.00172 0.00086 0.00258 1.39196 D7 -0.71099 -0.00001 0.00167 0.00074 0.00240 -0.70859 D8 1.44537 -0.00001 0.00191 0.00021 0.00212 1.44749 D9 -2.73745 0.00002 0.00196 0.00033 0.00229 -2.73516 D10 0.52932 -0.00001 -0.00187 -0.00007 -0.00193 0.52739 D11 -1.47787 -0.00002 -0.00203 -0.00027 -0.00229 -1.48016 D12 2.68585 -0.00004 -0.00184 -0.00024 -0.00208 2.68377 D13 1.29278 -0.00001 -0.00314 0.00025 -0.00289 1.28988 D14 -1.81905 -0.00002 -0.00323 -0.00013 -0.00335 -1.82241 D15 -0.71545 0.00001 -0.00363 0.00041 -0.00322 -0.71867 D16 2.45591 0.00000 -0.00371 0.00003 -0.00368 2.45223 D17 -2.84171 -0.00000 -0.00299 -0.00002 -0.00301 -2.84472 D18 0.32965 -0.00001 -0.00308 -0.00040 -0.00347 0.32618 D19 1.29278 -0.00001 -0.00314 0.00025 -0.00289 1.28988 D20 -1.81905 -0.00002 -0.00323 -0.00013 -0.00335 -1.82241 D21 -2.84171 -0.00000 -0.00299 -0.00002 -0.00301 -2.84472 D22 0.32965 -0.00001 -0.00308 -0.00040 -0.00347 0.32618 D23 -0.71545 0.00001 -0.00363 0.00041 -0.00322 -0.71867 D24 2.45591 0.00000 -0.00371 0.00003 -0.00368 2.45223 D25 0.52932 -0.00001 -0.00187 -0.00007 -0.00193 0.52739 D26 -1.47787 -0.00002 -0.00203 -0.00027 -0.00229 -1.48016 D27 2.68585 -0.00004 -0.00184 -0.00024 -0.00208 2.68377 D28 -3.10828 -0.00001 -0.00009 -0.00038 -0.00047 -3.10875 D29 0.05000 -0.00000 0.00030 -0.00047 -0.00017 0.04983 D30 0.00380 0.00000 0.00000 -0.00001 -0.00001 0.00379 D31 -3.12110 0.00000 0.00039 -0.00009 0.00030 -3.12081 D32 3.10252 0.00001 0.00007 0.00052 0.00060 3.10311 D33 -0.04167 0.00001 0.00014 0.00054 0.00068 -0.04099 D34 -0.00999 0.00000 0.00000 0.00016 0.00016 -0.00983 D35 3.12901 0.00000 0.00007 0.00017 0.00024 3.12925 D36 0.00407 -0.00000 -0.00010 -0.00001 -0.00011 0.00396 D37 -3.13498 -0.00000 -0.00034 0.00015 -0.00019 -3.13517 D38 3.12890 -0.00001 -0.00050 0.00008 -0.00042 3.12848 D39 -0.01015 -0.00001 -0.00074 0.00024 -0.00050 -0.01066 D40 -0.00583 0.00000 0.00020 -0.00011 0.00008 -0.00574 D41 -3.14064 -0.00000 -0.00017 0.00010 -0.00007 -3.14072 D42 3.13322 0.00000 0.00044 -0.00028 0.00016 3.13338 D43 -0.00160 0.00000 0.00007 -0.00006 0.00001 -0.00159 D44 -0.00032 0.00000 -0.00019 0.00026 0.00006 -0.00026 D45 -3.13393 0.00000 0.00019 -0.00008 0.00011 -3.13381 D46 3.13449 0.00000 0.00018 0.00005 0.00022 3.13472 D47 0.00089 0.00000 0.00056 -0.00029 0.00027 0.00116 D48 0.00831 -0.00000 0.00009 -0.00028 -0.00019 0.00812 D49 -3.13068 -0.00000 0.00002 -0.00029 -0.00027 -3.13095 D50 -3.14124 -0.00000 -0.00029 0.00006 -0.00024 -3.14148 D51 0.00295 -0.00000 -0.00036 0.00004 -0.00032 0.00263 D52 -0.21998 0.00000 0.00077 0.00003 0.00080 -0.21917 D53 -2.29153 0.00002 0.00066 0.00028 0.00093 -2.29060 D54 1.82245 0.00001 0.00088 0.00002 0.00090 1.82335 D55 -0.21998 0.00000 0.00077 0.00003 0.00080 -0.21917 D56 1.82245 0.00001 0.00088 0.00002 0.00090 1.82335 D57 -2.29153 0.00002 0.00066 0.00028 0.00093 -2.29060 D58 -1.03175 0.00002 0.00142 -0.00042 0.00099 -1.03075 D59 1.06187 0.00001 0.00106 -0.00034 0.00072 1.06259 D60 -3.12332 -0.00000 0.00066 -0.00027 0.00039 -3.12293 D61 -3.04840 0.00001 0.00050 0.00036 0.00086 -3.04754 D62 -0.95478 0.00000 0.00014 0.00044 0.00058 -0.95420 D63 1.14321 -0.00001 -0.00025 0.00051 0.00026 1.14347 D64 1.11372 0.00001 0.00097 -0.00014 0.00083 1.11456 D65 -3.07584 -0.00001 0.00061 -0.00006 0.00055 -3.07529 D66 -0.97784 -0.00002 0.00022 0.00001 0.00023 -0.97761 D67 1.14321 -0.00001 -0.00025 0.00051 0.00026 1.14347 D68 -3.04840 0.00001 0.00050 0.00036 0.00086 -3.04754 D69 -0.95478 0.00000 0.00014 0.00044 0.00058 -0.95420 D70 -3.12332 -0.00000 0.00066 -0.00027 0.00039 -3.12293 D71 -1.03175 0.00002 0.00142 -0.00042 0.00099 -1.03075 D72 1.06187 0.00001 0.00106 -0.00034 0.00072 1.06259 D73 -0.97784 -0.00002 0.00022 0.00001 0.00023 -0.97761 D74 1.11372 0.00001 0.00097 -0.00014 0.00083 1.11456 D75 -3.07584 -0.00001 0.00061 -0.00006 0.00055 -3.07529 D76 -3.10828 -0.00001 -0.00009 -0.00038 -0.00047 -3.10875 D77 0.05000 -0.00000 0.00030 -0.00047 -0.00017 0.04983 D78 0.00380 0.00000 0.00000 -0.00001 -0.00001 0.00379 D79 -3.12110 0.00000 0.00039 -0.00009 0.00030 -3.12081 D80 3.10252 0.00001 0.00007 0.00052 0.00060 3.10311 D81 -0.04167 0.00001 0.00014 0.00054 0.00068 -0.04099 D82 -0.00999 0.00000 0.00000 0.00016 0.00016 -0.00983 D83 3.12901 0.00000 0.00007 0.00017 0.00024 3.12925 D84 0.00407 -0.00000 -0.00010 -0.00001 -0.00011 0.00396 D85 -3.13498 -0.00000 -0.00034 0.00015 -0.00019 -3.13517 D86 3.12890 -0.00001 -0.00050 0.00008 -0.00042 3.12848 D87 -0.01015 -0.00001 -0.00074 0.00024 -0.00050 -0.01066 D88 -0.00583 0.00000 0.00020 -0.00011 0.00008 -0.00574 D89 -3.14064 -0.00000 -0.00017 0.00010 -0.00007 -3.14072 D90 3.13322 0.00000 0.00044 -0.00028 0.00016 3.13338 D91 -0.00160 0.00000 0.00007 -0.00006 0.00001 -0.00159 D92 -0.00032 0.00000 -0.00019 0.00026 0.00006 -0.00026 D93 -3.13393 0.00000 0.00019 -0.00008 0.00011 -3.13381 D94 3.13449 0.00000 0.00018 0.00005 0.00022 3.13472 D95 0.00089 0.00000 0.00056 -0.00029 0.00027 0.00116 D96 0.00831 -0.00000 0.00009 -0.00028 -0.00019 0.00812 D97 -3.13068 -0.00000 0.00002 -0.00029 -0.00027 -3.13095 D98 -3.14124 -0.00000 -0.00029 0.00006 -0.00024 -3.14148 D99 0.00295 -0.00000 -0.00036 0.00004 -0.00032 0.00263 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.013287 0.001800 NO RMS Displacement 0.003184 0.001200 NO Predicted change in Energy=-7.532285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009613 0.003096 0.003658 2 6 0 0.010098 0.000164 1.548797 3 1 0 1.053314 -0.010073 1.886158 4 6 0 -0.720755 1.137022 2.212389 5 6 0 -2.116533 1.178740 2.244973 6 6 0 -2.776243 2.255015 2.827526 7 6 0 -2.049758 3.306709 3.381355 8 6 0 -0.659532 3.271505 3.354781 9 6 0 -0.000613 2.189601 2.777404 10 1 0 1.083348 2.162551 2.768234 11 1 0 -0.086096 4.081601 3.789557 12 1 0 -2.565079 4.144562 3.835808 13 1 0 -3.859568 2.272535 2.851695 14 1 0 -2.684793 0.357468 1.826443 15 8 0 -0.613737 -1.251230 1.841712 16 6 0 -0.322913 -2.170461 0.776228 17 8 0 0.222913 -1.375703 -0.289257 18 6 0 -1.626054 -2.825790 0.344682 19 1 0 -2.080921 -3.348323 1.188019 20 1 0 -2.325021 -2.071098 -0.017821 21 1 0 -1.438658 -3.546273 -0.453037 22 6 0 0.733017 -3.176764 1.207774 23 1 0 0.343999 -3.811489 2.005492 24 1 0 1.016070 -3.809081 0.364436 25 1 0 1.621409 -2.658232 1.570276 26 1 0 -1.010627 0.296992 -0.333702 27 6 0 1.020536 0.877960 -0.659934 28 6 0 2.368008 0.511547 -0.692518 29 6 0 3.312458 1.349162 -1.275071 30 6 0 2.923594 2.566793 -1.828900 31 6 0 1.583332 2.937821 -1.802326 32 6 0 0.637998 2.094590 -1.224949 33 1 0 -0.406891 2.384263 -1.215778 34 1 0 1.270557 3.879764 -2.237102 35 1 0 3.660503 3.218344 -2.283353 36 1 0 4.353965 1.050557 -1.299240 37 1 0 2.672576 -0.439580 -0.273987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545268 0.000000 3 H 2.161895 1.096456 0.000000 4 C 2.582635 1.505638 2.137656 0.000000 5 C 3.293136 2.529083 3.404402 1.396782 0.000000 6 C 4.549683 3.805680 4.547780 2.419367 1.390307 7 C 5.146347 4.305173 4.781810 2.800048 2.413312 8 C 4.725983 3.796269 3.982393 2.421740 2.781041 9 C 3.531933 2.510622 2.596853 1.394908 2.404670 10 H 3.674328 2.704590 2.345049 2.148362 3.388351 11 H 5.565347 4.657080 4.654351 3.400117 3.864585 12 H 6.194152 5.388691 5.844219 3.883596 3.395298 13 H 5.299417 4.672850 5.502633 3.398566 2.145383 14 H 3.256487 2.732616 3.756606 2.148047 1.082855 15 O 2.305806 1.428620 2.078823 2.419215 2.885440 16 C 2.327954 2.327954 2.791634 3.627710 4.073258 17 O 1.428620 2.305806 2.699433 3.669132 4.291912 18 C 3.275939 3.480359 4.181318 4.473453 4.459590 19 H 4.114005 3.964200 4.631926 4.797677 4.648948 20 H 3.108674 3.492448 4.391594 4.223688 3.965495 21 H 3.853409 4.322435 4.917973 5.436279 5.483112 22 C 3.480359 3.275939 3.254339 4.661700 5.307177 23 H 4.322435 3.853409 3.868867 5.065992 5.569018 24 H 3.964200 4.114005 4.092613 5.558365 6.182878 25 H 3.492448 3.108674 2.726768 4.505774 5.399054 26 H 1.096456 2.161895 3.046624 2.696712 2.941101 27 C 1.505638 2.582635 2.696712 3.368893 4.286042 28 C 2.529083 3.293136 2.941101 4.286042 5.402324 29 C 3.805680 4.549683 4.116384 5.336121 6.472534 30 C 4.305173 5.146347 4.892836 5.626503 6.627671 31 C 3.796269 4.725983 4.751411 4.966852 5.758819 32 C 2.510622 3.531933 3.779031 3.818172 4.524001 33 H 2.704590 3.674328 4.181752 3.661482 4.043880 34 H 4.657080 5.565347 5.672680 5.593382 6.233531 35 H 5.388691 6.194152 5.882596 6.613548 7.618390 36 H 4.672850 5.299417 4.708078 6.171855 7.378701 37 H 2.732616 3.256487 2.733627 4.492487 5.647981 6 7 8 9 10 6 C 0.000000 7 C 1.393042 0.000000 8 C 2.406598 1.390925 0.000000 9 C 2.776853 2.410743 1.392141 0.000000 10 H 3.861154 3.391366 2.147429 1.084337 0.000000 11 H 3.390990 2.150129 1.083566 2.147424 2.468493 12 H 2.152117 1.083550 2.150516 3.393903 4.287085 13 H 1.083737 2.150691 3.389877 3.860561 4.944844 14 H 2.147374 3.393971 3.863821 3.386127 4.283010 15 O 4.235801 5.020703 4.769340 3.618115 3.923320 16 C 5.459990 6.306193 6.031355 4.808193 4.971986 17 O 5.647246 6.368940 5.971120 4.708053 4.754770 18 C 5.770792 6.856271 6.868178 5.806405 6.172358 19 H 5.879528 7.007220 7.108961 6.125555 6.548237 20 H 5.197582 6.367964 6.533889 5.600867 6.107607 21 H 6.797512 7.876507 7.847841 6.738246 7.023373 22 C 6.666538 7.382662 6.937507 5.639133 5.573692 23 H 6.871254 7.634907 7.279868 6.060337 6.067748 24 H 7.564504 8.314780 7.866671 6.545246 6.437636 25 H 6.712676 7.234500 6.599162 5.252580 4.996455 26 H 4.116384 4.892836 4.751411 3.779031 4.181752 27 C 5.336121 5.626503 4.966852 3.818172 3.661482 28 C 6.472534 6.627671 5.758819 4.524001 4.043880 29 C 7.397577 7.366658 6.395908 5.301446 4.688160 30 C 7.366658 7.240750 6.340817 5.469122 4.968255 31 C 6.395908 6.340817 5.633607 4.903329 4.662729 32 C 5.301446 5.469122 4.903329 4.054094 4.018515 33 H 4.688160 4.968255 4.662729 4.018515 4.259380 34 H 6.683326 6.551331 5.946795 5.442223 5.295021 35 H 8.275312 8.043868 7.103104 6.330351 5.768445 36 H 8.325910 8.246566 7.192196 6.072791 5.336460 37 H 6.824211 7.049585 6.167906 4.834204 4.307185 11 12 13 14 15 11 H 0.000000 12 H 2.480214 0.000000 13 H 4.288520 2.479651 0.000000 14 H 4.947344 4.288818 2.469559 0.000000 15 O 5.701894 6.074431 4.896162 2.622482 0.000000 16 C 6.944388 7.366672 6.046132 3.615502 1.436949 17 O 6.820145 7.433867 6.312042 3.991844 2.292707 18 C 7.870876 7.852104 6.104639 3.667380 2.396899 19 H 8.121028 7.961690 6.125801 3.808560 2.641542 20 H 7.573944 7.317275 5.427348 3.070615 2.656791 21 H 8.832525 8.877610 7.116220 4.689144 3.348670 22 C 7.747284 8.449012 7.313629 4.955297 2.433784 23 H 8.103626 8.666691 7.443211 5.156146 2.738433 24 H 8.672318 9.388050 8.181954 5.761422 3.373607 25 H 7.298366 8.302850 7.483022 5.263406 2.655036 26 H 5.672680 5.882596 4.708078 2.733627 2.699433 27 C 5.593382 6.613548 6.171855 4.492487 3.669132 28 C 6.233531 7.618390 7.378701 5.647981 4.291912 29 C 6.683326 8.275312 8.325910 6.824211 5.647246 30 C 6.551331 8.043868 8.246566 7.049585 6.368940 31 C 5.946795 7.103104 7.192196 6.167906 5.971120 32 C 5.442223 6.330351 6.072791 4.834204 4.708053 33 H 5.295021 5.768445 5.336460 4.307185 4.754770 34 H 6.180765 7.187660 7.402515 6.675609 6.820145 35 H 7.187660 8.778376 9.155040 8.083181 7.433867 36 H 7.402515 9.155040 9.283621 7.732682 6.312042 37 H 6.675609 8.083181 7.732682 5.809345 3.991844 16 17 18 19 20 16 C 0.000000 17 O 1.436949 0.000000 18 C 1.521139 2.433784 0.000000 19 H 2.155812 3.373607 1.091404 0.000000 20 H 2.156113 2.655036 1.090653 1.773397 0.000000 21 H 2.156116 2.738433 1.091131 1.773345 1.775160 22 C 1.521139 2.396899 2.536400 2.819232 3.475079 23 H 2.156116 3.348670 2.758804 2.600581 3.774443 24 H 2.155812 2.641542 2.819232 3.237583 3.785445 25 H 2.156113 2.656791 3.475079 3.785445 4.294309 26 H 2.791634 2.078823 3.254339 4.092613 2.726768 27 C 3.627710 2.419215 4.661700 5.558365 4.505774 28 C 4.073258 2.885440 5.307177 6.182878 5.399054 29 C 5.459990 4.235801 6.666538 7.564504 6.712676 30 C 6.306193 5.020703 7.382662 8.314780 7.234500 31 C 6.031355 4.769340 6.937507 7.866671 6.599162 32 C 4.808193 3.618115 5.639133 6.545246 5.252580 33 H 4.971986 3.923320 5.573692 6.437636 4.996455 34 H 6.944388 5.701894 7.747284 8.672318 7.298366 35 H 7.366672 6.074431 8.449012 9.388050 8.302850 36 H 6.046132 4.896162 7.313629 8.181954 7.483022 37 H 3.615502 2.622482 4.955297 5.761422 5.263406 21 22 23 24 25 21 H 0.000000 22 C 2.758804 0.000000 23 H 3.048371 1.091131 0.000000 24 H 2.600581 1.091404 1.773345 0.000000 25 H 3.774443 1.090653 1.775160 1.773397 0.000000 26 H 3.868867 4.181318 4.917973 4.631926 4.391594 27 C 5.065992 4.473453 5.436279 4.797677 4.223688 28 C 5.569018 4.459590 5.483112 4.648948 3.965495 29 C 6.871254 5.770792 6.797512 5.879528 5.197582 30 C 7.634907 6.856271 7.876507 7.007220 6.367964 31 C 7.279868 6.868178 7.847841 7.108961 6.533889 32 C 6.060337 5.806405 6.738246 6.125555 5.600867 33 H 6.067748 6.172358 7.023373 6.548237 6.107607 34 H 8.103626 7.870876 8.832525 8.121028 7.573944 35 H 8.666691 7.852104 8.877610 7.961690 7.317275 36 H 7.443211 6.104639 7.116220 6.125801 5.427348 37 H 5.156146 3.667380 4.689144 3.808560 3.070615 26 27 28 29 30 26 H 0.000000 27 C 2.137656 0.000000 28 C 3.404402 1.396782 0.000000 29 C 4.547780 2.419367 1.390307 0.000000 30 C 4.781810 2.800048 2.413312 1.393042 0.000000 31 C 3.982393 2.421740 2.781041 2.406598 1.390925 32 C 2.596853 1.394908 2.404670 2.776853 2.410743 33 H 2.345049 2.148362 3.388351 3.861154 3.391366 34 H 4.654351 3.400117 3.864585 3.390990 2.150129 35 H 5.844219 3.883596 3.395298 2.152117 1.083550 36 H 5.502633 3.398566 2.145383 1.083737 2.150691 37 H 3.756606 2.148047 1.082855 2.147374 3.393971 31 32 33 34 35 31 C 0.000000 32 C 1.392141 0.000000 33 H 2.147429 1.084337 0.000000 34 H 1.083566 2.147424 2.468493 0.000000 35 H 2.150516 3.393903 4.287085 2.480214 0.000000 36 H 3.389877 3.860561 4.944844 4.288520 2.479651 37 H 3.863821 3.386127 4.283010 4.947344 4.288818 36 37 36 H 0.000000 37 H 2.469559 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 -0.653797 -0.411719 0.564659 2 6 0 0.653797 0.411719 0.564659 3 1 0 1.498814 -0.272094 0.421269 4 6 0 0.726678 1.519638 -0.452273 5 6 0 -0.000000 2.701162 -0.288139 6 6 0 0.047979 3.698478 -1.255616 7 6 0 0.819351 3.526440 -2.402767 8 6 0 1.547565 2.353598 -2.572528 9 6 0 1.503955 1.359058 -1.599366 10 1 0 2.081406 0.450921 -1.732122 11 1 0 2.156040 2.214037 -3.458189 12 1 0 0.856556 4.304798 -3.155666 13 1 0 -0.515779 4.613066 -1.113527 14 1 0 -0.591162 2.843880 0.607815 15 8 0 0.664242 0.934296 1.894230 16 6 0 -0.000000 0.000000 2.760657 17 8 0 -0.664242 -0.934296 1.894230 18 6 0 -1.010602 0.766169 3.600618 19 1 0 -0.505660 1.537789 4.184398 20 1 0 -1.751142 1.242487 2.956999 21 1 0 -1.521651 0.087873 4.285680 22 6 0 1.010602 -0.766169 3.600618 23 1 0 1.521651 -0.087873 4.285680 24 1 0 0.505660 -1.537789 4.184398 25 1 0 1.751142 -1.242487 2.956999 26 1 0 -1.498814 0.272094 0.421269 27 6 0 -0.726678 -1.519638 -0.452273 28 6 0 0.000000 -2.701162 -0.288139 29 6 0 -0.047979 -3.698478 -1.255616 30 6 0 -0.819351 -3.526440 -2.402767 31 6 0 -1.547565 -2.353598 -2.572528 32 6 0 -1.503955 -1.359058 -1.599366 33 1 0 -2.081406 -0.450921 -1.732122 34 1 0 -2.156040 -2.214037 -3.458189 35 1 0 -0.856556 -4.304798 -3.155666 36 1 0 0.515779 -4.613066 -1.113527 37 1 0 0.591162 -2.843880 0.607815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080223 0.3554694 0.2171358 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 1409.4186796916 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-13362/632539/Gau-11496.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000257 Ang= 0.03 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 7.77D-15 for 2693. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2690 327. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2693. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 2132 1609. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490786 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000037381 -0.000046586 -0.000011509 2 6 0.000022200 -0.000055450 0.000011509 3 1 -0.000021473 -0.000002570 0.000016816 4 6 0.000021139 0.000041250 0.000016425 5 6 -0.000031652 0.000016144 0.000021531 6 6 0.000007890 -0.000035209 -0.000016257 7 6 0.000033643 0.000013674 0.000007465 8 6 -0.000029120 0.000016911 0.000004820 9 6 -0.000004988 -0.000043596 -0.000020415 10 1 0.000000427 0.000002776 0.000002073 11 1 0.000001214 -0.000007442 -0.000002748 12 1 0.000004254 -0.000008325 0.000001869 13 1 0.000008991 0.000004689 0.000006294 14 1 0.000011307 0.000004977 0.000004436 15 8 0.000040741 0.000007168 -0.000011996 16 6 0.000014311 0.000096190 -0.000000000 17 8 -0.000036890 0.000018718 0.000011996 18 6 -0.000010332 -0.000022212 0.000001449 19 1 0.000004900 0.000001298 -0.000002458 20 1 0.000008157 -0.000001566 0.000003196 21 1 0.000002732 0.000007905 0.000006613 22 6 0.000003418 -0.000024258 -0.000001449 23 1 -0.000000312 0.000008358 -0.000006613 24 1 -0.000004310 0.000002668 0.000002458 25 1 -0.000008260 0.000000876 -0.000003196 26 1 0.000019795 -0.000008709 -0.000016816 27 6 -0.000008215 0.000045617 -0.000016425 28 6 0.000034981 0.000006230 -0.000021531 29 6 -0.000017798 -0.000031388 0.000016257 30 6 -0.000028205 0.000022875 -0.000007465 31 6 0.000032782 0.000007702 -0.000004820 32 6 -0.000007919 -0.000043160 0.000020415 33 1 0.000000399 0.000002780 -0.000002073 34 1 -0.000003328 -0.000006766 0.000002748 35 1 -0.000006494 -0.000006726 -0.000001869 36 1 -0.000007236 0.000007103 -0.000006294 37 1 -0.000009368 0.000008053 -0.000004436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096190 RMS 0.000020325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052230 RMS 0.000010033 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= -1.14D-06 DEPred=-7.53D-07 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.1320D+00 4.5691D-02 Trust test= 1.52D+00 RLast= 1.52D-02 DXMaxT set to 6.73D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00420 0.00420 0.00651 0.00684 Eigenvalues --- 0.01338 0.01507 0.01520 0.02093 0.02108 Eigenvalues --- 0.02113 0.02115 0.02122 0.02128 0.02136 Eigenvalues --- 0.02137 0.02139 0.02141 0.02143 0.02146 Eigenvalues --- 0.02146 0.02148 0.02153 0.02171 0.04547 Eigenvalues --- 0.04582 0.04969 0.04974 0.05292 0.05653 Eigenvalues --- 0.05705 0.05721 0.05730 0.07619 0.08723 Eigenvalues --- 0.08747 0.09855 0.13577 0.14726 0.15749 Eigenvalues --- 0.15972 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16035 0.16168 Eigenvalues --- 0.16232 0.20333 0.21339 0.21980 0.22000 Eigenvalues --- 0.22000 0.22028 0.23332 0.23473 0.23860 Eigenvalues --- 0.24989 0.25472 0.29421 0.29784 0.31280 Eigenvalues --- 0.31480 0.33340 0.33603 0.34241 0.34276 Eigenvalues --- 0.34296 0.34303 0.34349 0.34608 0.35060 Eigenvalues --- 0.35128 0.35147 0.35160 0.35170 0.35182 Eigenvalues --- 0.35183 0.35184 0.35382 0.35394 0.36738 Eigenvalues --- 0.37912 0.40702 0.40945 0.41806 0.41856 Eigenvalues --- 0.41890 0.42000 0.43841 0.45737 0.45932 Eigenvalues --- 0.46157 0.46293 0.46309 0.46437 0.51247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.33806440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01187 0.13441 -0.17917 0.03029 0.00260 Iteration 1 RMS(Cart)= 0.00090511 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92013 0.00002 0.00011 0.00003 0.00014 2.92028 R2 2.69970 -0.00005 -0.00009 -0.00006 -0.00014 2.69956 R3 2.07200 -0.00002 0.00010 -0.00011 -0.00001 2.07199 R4 2.84524 0.00001 0.00004 0.00002 0.00005 2.84530 R5 2.07200 -0.00002 0.00010 -0.00011 -0.00001 2.07199 R6 2.84524 0.00001 0.00004 0.00002 0.00005 2.84530 R7 2.69970 -0.00005 -0.00009 -0.00006 -0.00014 2.69956 R8 2.63954 0.00001 0.00007 -0.00002 0.00005 2.63958 R9 2.63599 -0.00004 -0.00002 -0.00006 -0.00008 2.63591 R10 2.62730 -0.00003 -0.00001 -0.00006 -0.00007 2.62723 R11 2.04630 -0.00001 0.00000 -0.00002 -0.00002 2.04627 R12 2.63247 0.00001 0.00001 0.00002 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 2.62841 R15 2.04761 -0.00001 0.00002 -0.00003 -0.00001 2.04760 R16 2.63077 0.00001 0.00001 0.00002 0.00004 2.63080 R17 2.04764 -0.00001 0.00002 -0.00003 -0.00001 2.04763 R18 2.04910 -0.00000 0.00001 -0.00001 -0.00000 2.04910 R19 2.71544 -0.00003 -0.00012 -0.00002 -0.00014 2.71530 R20 2.71544 -0.00003 -0.00012 -0.00002 -0.00014 2.71530 R21 2.87454 -0.00000 0.00004 -0.00000 0.00004 2.87458 R22 2.87454 -0.00000 0.00004 -0.00000 0.00004 2.87458 R23 2.06245 -0.00001 0.00003 -0.00004 -0.00001 2.06244 R24 2.06103 -0.00001 0.00005 -0.00005 -0.00000 2.06103 R25 2.06194 -0.00001 0.00003 -0.00004 -0.00002 2.06192 R26 2.06194 -0.00001 0.00003 -0.00004 -0.00002 2.06192 R27 2.06245 -0.00001 0.00003 -0.00004 -0.00001 2.06244 R28 2.06103 -0.00001 0.00005 -0.00005 -0.00000 2.06103 R29 2.63954 0.00001 0.00007 -0.00002 0.00005 2.63958 R30 2.63599 -0.00004 -0.00002 -0.00006 -0.00008 2.63591 R31 2.62730 -0.00003 -0.00001 -0.00006 -0.00007 2.62723 R32 2.04630 -0.00001 0.00000 -0.00002 -0.00002 2.04627 R33 2.63247 0.00001 0.00001 0.00002 0.00003 2.63250 R34 2.04797 -0.00001 0.00002 -0.00003 -0.00001 2.04796 R35 2.62847 -0.00003 -0.00001 -0.00005 -0.00006 2.62841 R36 2.04761 -0.00001 0.00002 -0.00003 -0.00001 2.04760 R37 2.63077 0.00001 0.00001 0.00002 0.00004 2.63080 R38 2.04764 -0.00001 0.00002 -0.00003 -0.00001 2.04763 R39 2.04910 -0.00000 0.00001 -0.00001 -0.00000 2.04910 A1 1.77329 -0.00000 0.00011 -0.00003 0.00008 1.77337 A2 1.89633 0.00002 -0.00000 0.00017 0.00017 1.89650 A3 2.01870 -0.00001 -0.00004 -0.00009 -0.00012 2.01858 A4 1.92219 -0.00000 -0.00010 0.00002 -0.00009 1.92210 A5 1.93807 0.00001 -0.00002 0.00005 0.00003 1.93810 A6 1.91058 -0.00001 0.00005 -0.00011 -0.00006 1.91051 A7 1.89633 0.00002 -0.00000 0.00017 0.00017 1.89650 A8 2.01870 -0.00001 -0.00004 -0.00009 -0.00012 2.01858 A9 1.77329 -0.00000 0.00011 -0.00003 0.00008 1.77337 A10 1.91058 -0.00001 0.00005 -0.00011 -0.00006 1.91051 A11 1.92219 -0.00000 -0.00010 0.00002 -0.00009 1.92210 A12 1.93807 0.00001 -0.00002 0.00005 0.00003 1.93810 A13 2.11518 -0.00000 -0.00009 0.00005 -0.00005 2.11514 A14 2.09173 -0.00000 0.00008 -0.00005 0.00003 2.09175 A15 2.07591 0.00000 0.00001 0.00001 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 0.00009 -0.00001 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 -0.00000 -0.00001 -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 2.09518 A26 2.09712 0.00000 0.00000 0.00001 0.00001 2.09713 A27 2.09087 -0.00000 -0.00002 0.00000 -0.00002 2.09085 A28 2.10606 -0.00000 -0.00002 0.00001 -0.00002 2.10604 A29 2.08729 0.00001 -0.00002 0.00005 0.00002 2.08732 A30 2.08983 -0.00000 0.00005 -0.00005 -0.00001 2.08983 A31 1.89647 -0.00000 -0.00002 0.00004 0.00002 1.89649 A32 1.84717 0.00001 0.00020 -0.00005 0.00014 1.84732 A33 1.88870 0.00001 -0.00004 0.00010 0.00006 1.88875 A34 1.93193 -0.00000 -0.00005 0.00001 -0.00005 1.93188 A35 1.93193 -0.00000 -0.00005 0.00001 -0.00005 1.93188 A36 1.88870 0.00001 -0.00004 0.00010 0.00006 1.88875 A37 1.97161 -0.00002 0.00001 -0.00015 -0.00014 1.97147 A38 1.89647 -0.00000 -0.00002 0.00004 0.00002 1.89649 A39 1.92206 0.00000 0.00005 -0.00002 0.00004 1.92210 A40 1.92326 -0.00001 -0.00012 0.00005 -0.00007 1.92319 A41 1.92277 -0.00001 0.00004 -0.00007 -0.00004 1.92273 A42 1.89760 0.00000 -0.00002 0.00005 0.00004 1.89764 A43 1.89691 0.00000 0.00007 -0.00002 0.00004 1.89695 A44 1.90073 0.00000 -0.00002 0.00001 -0.00001 1.90072 A45 1.92277 -0.00001 0.00004 -0.00007 -0.00004 1.92273 A46 1.92206 0.00000 0.00005 -0.00002 0.00004 1.92210 A47 1.92326 -0.00001 -0.00012 0.00005 -0.00007 1.92319 A48 1.89691 0.00000 0.00007 -0.00002 0.00004 1.89695 A49 1.90073 0.00000 -0.00002 0.00001 -0.00001 1.90072 A50 1.89760 0.00000 -0.00002 0.00005 0.00004 1.89764 A51 2.11518 -0.00000 -0.00009 0.00005 -0.00005 2.11514 A52 2.09173 -0.00000 0.00008 -0.00005 0.00003 2.09175 A53 2.07591 0.00000 0.00001 0.00001 0.00002 2.07593 A54 2.10257 -0.00000 -0.00001 -0.00000 -0.00001 2.10256 A55 2.08602 -0.00001 -0.00009 0.00002 -0.00007 2.08595 A56 2.09447 0.00001 0.00009 -0.00001 0.00008 2.09455 A57 2.09851 -0.00000 -0.00001 0.00001 -0.00000 2.09851 A58 2.09000 0.00001 0.00002 0.00002 0.00004 2.09004 A59 2.09467 -0.00001 -0.00001 -0.00003 -0.00004 2.09464 A60 2.08811 -0.00000 0.00001 -0.00001 0.00000 2.08811 A61 2.09728 -0.00000 -0.00000 -0.00001 -0.00002 2.09726 A62 2.09778 0.00000 -0.00000 0.00002 0.00002 2.09780 A63 2.09517 0.00000 0.00002 -0.00001 0.00001 2.09518 A64 2.09712 0.00000 0.00000 0.00001 0.00001 2.09713 A65 2.09087 -0.00000 -0.00002 0.00000 -0.00002 2.09085 A66 2.10606 -0.00000 -0.00002 0.00001 -0.00002 2.10604 A67 2.08729 0.00001 -0.00002 0.00005 0.00002 2.08732 A68 2.08983 -0.00000 0.00005 -0.00005 -0.00001 2.08983 D1 1.39196 -0.00000 0.00039 0.00006 0.00045 1.39241 D2 -2.73516 -0.00000 0.00043 -0.00001 0.00041 -2.73474 D3 -0.63461 -0.00000 0.00046 -0.00001 0.00044 -0.63417 D4 -2.86466 -0.00000 0.00032 0.00014 0.00046 -2.86420 D5 -0.70859 -0.00000 0.00036 0.00006 0.00042 -0.70816 D6 1.39196 -0.00000 0.00039 0.00006 0.00045 1.39241 D7 -0.70859 -0.00000 0.00036 0.00006 0.00042 -0.70816 D8 1.44749 -0.00000 0.00040 -0.00001 0.00038 1.44787 D9 -2.73516 -0.00000 0.00043 -0.00001 0.00041 -2.73474 D10 0.52739 -0.00000 -0.00041 0.00002 -0.00039 0.52700 D11 -1.48016 -0.00002 -0.00043 -0.00017 -0.00059 -1.48075 D12 2.68377 -0.00001 -0.00040 -0.00007 -0.00047 2.68329 D13 1.28988 -0.00000 0.00075 -0.00009 0.00066 1.29054 D14 -1.82241 -0.00000 0.00072 -0.00000 0.00072 -1.82168 D15 -0.71867 0.00000 0.00065 -0.00003 0.00061 -0.71806 D16 2.45223 0.00000 0.00062 0.00005 0.00067 2.45290 D17 -2.84472 0.00001 0.00076 -0.00001 0.00075 -2.84398 D18 0.32618 0.00001 0.00073 0.00007 0.00081 0.32698 D19 1.28988 -0.00000 0.00075 -0.00009 0.00066 1.29054 D20 -1.82241 -0.00000 0.00072 -0.00000 0.00072 -1.82168 D21 -2.84472 0.00001 0.00076 -0.00001 0.00075 -2.84398 D22 0.32618 0.00001 0.00073 0.00007 0.00081 0.32698 D23 -0.71867 0.00000 0.00065 -0.00003 0.00061 -0.71806 D24 2.45223 0.00000 0.00062 0.00005 0.00067 2.45290 D25 0.52739 -0.00000 -0.00041 0.00002 -0.00039 0.52700 D26 -1.48016 -0.00002 -0.00043 -0.00017 -0.00059 -1.48075 D27 2.68377 -0.00001 -0.00040 -0.00007 -0.00047 2.68329 D28 -3.10875 0.00000 -0.00003 0.00017 0.00014 -3.10861 D29 0.04983 0.00000 0.00003 0.00004 0.00007 0.04990 D30 0.00379 0.00000 -0.00000 0.00009 0.00008 0.00388 D31 -3.12081 -0.00000 0.00005 -0.00005 0.00001 -3.12080 D32 3.10311 -0.00000 0.00002 -0.00017 -0.00015 3.10296 D33 -0.04099 -0.00000 0.00000 -0.00008 -0.00008 -0.04107 D34 -0.00983 -0.00000 -0.00001 -0.00008 -0.00009 -0.00992 D35 3.12925 -0.00000 -0.00002 0.00000 -0.00002 3.12923 D36 0.00396 -0.00000 -0.00002 -0.00002 -0.00004 0.00392 D37 -3.13517 -0.00000 -0.00004 -0.00001 -0.00006 -3.13523 D38 3.12848 0.00000 -0.00008 0.00012 0.00004 3.12852 D39 -0.01066 0.00000 -0.00010 0.00012 0.00002 -0.01064 D40 -0.00574 -0.00000 0.00005 -0.00006 -0.00000 -0.00574 D41 -3.14072 0.00000 -0.00002 0.00006 0.00003 -3.14068 D42 3.13338 0.00000 0.00008 -0.00006 0.00002 3.13340 D43 -0.00159 0.00000 0.00000 0.00006 0.00006 -0.00154 D44 -0.00026 -0.00000 -0.00006 0.00006 -0.00000 -0.00026 D45 -3.13381 0.00000 0.00004 -0.00001 0.00003 -3.13378 D46 3.13472 -0.00000 0.00002 -0.00006 -0.00004 3.13468 D47 0.00116 -0.00000 0.00012 -0.00012 -0.00000 0.00116 D48 0.00812 0.00000 0.00004 0.00001 0.00005 0.00817 D49 -3.13095 -0.00000 0.00005 -0.00007 -0.00002 -3.13098 D50 -3.14148 0.00000 -0.00007 0.00008 0.00001 -3.14146 D51 0.00263 -0.00000 -0.00005 -0.00001 -0.00006 0.00257 D52 -0.21917 -0.00000 0.00016 -0.00002 0.00014 -0.21903 D53 -2.29060 -0.00001 0.00014 -0.00005 0.00009 -2.29050 D54 1.82335 0.00001 0.00019 0.00008 0.00027 1.82362 D55 -0.21917 -0.00000 0.00016 -0.00002 0.00014 -0.21903 D56 1.82335 0.00001 0.00019 0.00008 0.00027 1.82362 D57 -2.29060 -0.00001 0.00014 -0.00005 0.00009 -2.29050 D58 -1.03075 0.00001 0.00022 -0.00011 0.00010 -1.03065 D59 1.06259 0.00001 0.00016 -0.00003 0.00013 1.06272 D60 -3.12293 0.00001 0.00008 -0.00003 0.00005 -3.12288 D61 -3.04754 -0.00001 0.00003 -0.00011 -0.00008 -3.04762 D62 -0.95420 -0.00000 -0.00002 -0.00003 -0.00005 -0.95425 D63 1.14347 -0.00001 -0.00010 -0.00003 -0.00013 1.14334 D64 1.11456 -0.00000 0.00012 -0.00014 -0.00001 1.11454 D65 -3.07529 -0.00000 0.00006 -0.00005 0.00001 -3.07527 D66 -0.97761 -0.00000 -0.00001 -0.00005 -0.00007 -0.97768 D67 1.14347 -0.00001 -0.00010 -0.00003 -0.00013 1.14334 D68 -3.04754 -0.00001 0.00003 -0.00011 -0.00008 -3.04762 D69 -0.95420 -0.00000 -0.00002 -0.00003 -0.00005 -0.95425 D70 -3.12293 0.00001 0.00008 -0.00003 0.00005 -3.12288 D71 -1.03075 0.00001 0.00022 -0.00011 0.00010 -1.03065 D72 1.06259 0.00001 0.00016 -0.00003 0.00013 1.06272 D73 -0.97761 -0.00000 -0.00001 -0.00005 -0.00007 -0.97768 D74 1.11456 -0.00000 0.00012 -0.00014 -0.00001 1.11454 D75 -3.07529 -0.00000 0.00006 -0.00005 0.00001 -3.07527 D76 -3.10875 0.00000 -0.00003 0.00017 0.00014 -3.10861 D77 0.04983 0.00000 0.00003 0.00004 0.00007 0.04990 D78 0.00379 0.00000 -0.00000 0.00009 0.00008 0.00388 D79 -3.12081 -0.00000 0.00005 -0.00005 0.00001 -3.12080 D80 3.10311 -0.00000 0.00002 -0.00017 -0.00015 3.10296 D81 -0.04099 -0.00000 0.00000 -0.00008 -0.00008 -0.04107 D82 -0.00983 -0.00000 -0.00001 -0.00008 -0.00009 -0.00992 D83 3.12925 -0.00000 -0.00002 0.00000 -0.00002 3.12923 D84 0.00396 -0.00000 -0.00002 -0.00002 -0.00004 0.00392 D85 -3.13517 -0.00000 -0.00004 -0.00001 -0.00006 -3.13523 D86 3.12848 0.00000 -0.00008 0.00012 0.00004 3.12852 D87 -0.01066 0.00000 -0.00010 0.00012 0.00002 -0.01064 D88 -0.00574 -0.00000 0.00005 -0.00006 -0.00000 -0.00574 D89 -3.14072 0.00000 -0.00002 0.00006 0.00003 -3.14068 D90 3.13338 0.00000 0.00008 -0.00006 0.00002 3.13340 D91 -0.00159 0.00000 0.00000 0.00006 0.00006 -0.00154 D92 -0.00026 -0.00000 -0.00006 0.00006 -0.00000 -0.00026 D93 -3.13381 0.00000 0.00004 -0.00001 0.00003 -3.13378 D94 3.13472 -0.00000 0.00002 -0.00006 -0.00004 3.13468 D95 0.00116 -0.00000 0.00012 -0.00012 -0.00000 0.00116 D96 0.00812 0.00000 0.00004 0.00001 0.00005 0.00817 D97 -3.13095 -0.00000 0.00005 -0.00007 -0.00002 -3.13098 D98 -3.14148 0.00000 -0.00007 0.00008 0.00001 -3.14146 D99 0.00263 -0.00000 -0.00005 -0.00001 -0.00006 0.00257 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003468 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-6.637989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009695 0.003213 0.003621 2 6 0 0.010210 0.000252 1.548834 3 1 0 1.053405 -0.009751 1.886241 4 6 0 -0.720838 1.137046 2.212385 5 6 0 -2.116647 1.178043 2.245696 6 6 0 -2.776587 2.254264 2.828000 7 6 0 -2.050339 3.306628 3.380907 8 6 0 -0.660141 3.272111 3.353645 9 6 0 -0.000952 2.190220 2.776504 10 1 0 1.083018 2.163736 2.766784 11 1 0 -0.086882 4.082699 3.787722 12 1 0 -2.565863 4.144434 3.835203 13 1 0 -3.859904 2.271296 2.852716 14 1 0 -2.684624 0.356249 1.827840 15 8 0 -0.613266 -1.251199 1.841899 16 6 0 -0.322879 -2.170237 0.776228 17 8 0 0.222471 -1.375537 -0.289444 18 6 0 -1.626149 -2.825650 0.345124 19 1 0 -2.080700 -3.348257 1.188579 20 1 0 -2.325240 -2.070942 -0.017104 21 1 0 -1.438962 -3.546033 -0.452721 22 6 0 0.733150 -3.176657 1.207331 23 1 0 0.344359 -3.811349 2.005177 24 1 0 1.015878 -3.808954 0.363876 25 1 0 1.621665 -2.658147 1.569559 26 1 0 -1.010621 0.297327 -0.333785 27 6 0 1.020623 0.877958 -0.659930 28 6 0 2.367913 0.510847 -0.693240 29 6 0 3.312569 1.348343 -1.275545 30 6 0 2.924127 2.566546 -1.828452 31 6 0 1.584091 2.938223 -1.801190 32 6 0 0.638503 2.095085 -1.224049 33 1 0 -0.406230 2.385301 -1.214329 34 1 0 1.271629 3.880585 -2.235267 35 1 0 3.661217 3.217993 -2.282747 36 1 0 4.353925 1.049275 -1.300260 37 1 0 2.672060 -0.440697 -0.275384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545344 0.000000 3 H 2.162084 1.096449 0.000000 4 C 2.582622 1.505667 2.137628 0.000000 5 C 3.293383 2.529096 3.404305 1.396808 0.000000 6 C 4.549730 3.805664 4.547694 2.419352 1.390271 7 C 5.146147 4.305168 4.781801 2.800018 2.413292 8 C 4.725615 3.796285 3.982479 2.421707 2.781022 9 C 3.531566 2.510629 2.596943 1.394863 2.404668 10 H 3.673819 2.704623 2.345268 2.148337 3.388360 11 H 5.564852 4.657083 4.654464 3.400068 3.864559 12 H 6.193926 5.388681 5.844212 3.883560 3.395262 13 H 5.299589 4.672850 5.502532 3.398570 2.145372 14 H 3.256939 2.732528 3.756359 2.148016 1.082842 15 O 2.305887 1.428545 2.078691 2.419203 2.885207 16 C 2.327851 2.327851 2.791772 3.627539 4.072826 17 O 1.428545 2.305887 2.699894 3.669067 4.291756 18 C 3.275976 3.480275 4.181428 4.473166 4.458959 19 H 4.114066 3.964114 4.631951 4.797431 4.648244 20 H 3.108746 3.492325 4.391637 4.223258 3.964804 21 H 3.853337 4.322321 4.918123 5.435966 5.482482 22 C 3.480275 3.275976 3.254655 4.661786 5.306878 23 H 4.322321 3.853337 3.868984 5.065984 5.568521 24 H 3.964114 4.114066 4.093036 5.558424 6.182563 25 H 3.492325 3.108746 2.727125 4.506000 5.398934 26 H 1.096449 2.162084 3.046805 2.696681 2.941543 27 C 1.505667 2.582622 2.696681 3.368977 4.286627 28 C 2.529096 3.293383 2.941543 4.286627 5.403126 29 C 3.805664 4.549730 4.116446 5.336542 6.473370 30 C 4.305168 5.146147 4.892427 5.626509 6.628425 31 C 3.796285 4.725615 4.750718 4.966460 5.759425 32 C 2.510629 3.531566 3.778410 3.817686 4.524483 33 H 2.704623 3.673819 4.180950 3.660531 4.044103 34 H 4.657083 5.564852 5.671786 5.592722 6.234033 35 H 5.388681 6.193926 5.882132 6.613544 7.619180 36 H 4.672850 5.299589 4.708371 6.172488 7.379613 37 H 2.732528 3.256939 2.734663 4.493332 5.648706 6 7 8 9 10 6 C 0.000000 7 C 1.393058 0.000000 8 C 2.406586 1.390893 0.000000 9 C 2.776852 2.410738 1.392160 0.000000 10 H 3.861152 3.391353 2.147442 1.084337 0.000000 11 H 3.390981 2.150104 1.083560 2.147422 2.468481 12 H 2.152116 1.083545 2.150493 3.393901 4.287076 13 H 1.083732 2.150680 3.389843 3.860556 4.944839 14 H 2.147379 3.393975 3.863789 3.386076 4.282961 15 O 4.235637 5.020708 4.769477 3.618257 3.923593 16 C 5.459548 6.305911 6.031250 4.808153 4.972141 17 O 5.646969 6.368658 5.970907 4.707927 4.754737 18 C 5.770070 6.855709 6.867828 5.806189 6.172358 19 H 5.878792 7.006762 7.108781 6.125487 6.548428 20 H 5.196705 6.367127 6.533201 5.600363 6.107271 21 H 6.796751 7.875878 7.847425 6.737980 7.023323 22 C 6.666313 7.382765 6.937906 5.639555 5.574416 23 H 6.870881 7.634973 7.280302 6.060777 6.068551 24 H 7.564212 8.314785 7.866971 6.545594 6.438284 25 H 6.712680 7.234855 6.599815 5.253215 4.997404 26 H 4.116446 4.892427 4.750718 3.778410 4.180950 27 C 5.336542 5.626509 4.966460 3.817686 3.660531 28 C 6.473370 6.628425 5.759425 4.524483 4.044103 29 C 7.398486 7.367374 6.396305 5.301630 4.687877 30 C 7.367374 7.240887 6.340263 5.468393 4.966702 31 C 6.396305 6.340263 5.632085 4.901750 4.660181 32 C 5.301630 5.468393 4.901750 4.052453 4.016099 33 H 4.687877 4.966702 4.660181 4.016099 4.256314 34 H 6.683535 6.550290 5.944570 5.440096 5.291848 35 H 8.276100 8.044048 7.102534 6.329599 5.766830 36 H 8.326989 8.247640 7.193101 6.073444 5.336826 37 H 6.825069 7.050671 6.169147 4.835364 4.308471 11 12 13 14 15 11 H 0.000000 12 H 2.480204 0.000000 13 H 4.288486 2.479610 0.000000 14 H 4.947305 4.288817 2.469627 0.000000 15 O 5.702085 6.074434 4.895955 2.621948 0.000000 16 C 6.944351 7.366368 6.045623 3.614811 1.436875 17 O 6.819921 7.433545 6.311762 3.991638 2.292714 18 C 7.870585 7.851483 6.103813 3.666510 2.396907 19 H 8.120958 7.961182 6.124891 3.807459 2.641560 20 H 7.573259 7.316356 5.426425 3.069891 2.656826 21 H 8.832159 8.876908 7.115349 4.688330 3.348630 22 C 7.747847 8.449117 7.313250 4.954557 2.433701 23 H 8.104285 8.666769 7.442628 5.155101 2.738261 24 H 8.672773 9.388043 8.181504 5.760714 3.373540 25 H 7.299205 8.303231 7.482880 5.262834 2.654918 26 H 5.671786 5.882132 4.708371 2.734663 2.699894 27 C 5.592722 6.613544 6.172488 4.493332 3.669067 28 C 6.234033 7.619180 7.379613 5.648706 4.291756 29 C 6.683535 8.276100 8.326989 6.825069 5.646969 30 C 6.550290 8.044048 8.247640 7.050671 6.368658 31 C 5.944570 7.102534 7.193101 6.169147 5.970907 32 C 5.440096 6.329599 6.073444 4.835364 4.707927 33 H 5.291848 5.766830 5.336826 4.308471 4.754737 34 H 6.177604 7.186554 7.403377 6.676954 6.819921 35 H 7.186554 8.778618 9.156226 8.084318 7.433545 36 H 7.403377 9.156226 9.284801 7.733464 6.311762 37 H 6.676954 8.084318 7.733464 5.809711 3.991638 16 17 18 19 20 16 C 0.000000 17 O 1.436875 0.000000 18 C 1.521160 2.433701 0.000000 19 H 2.155852 3.373540 1.091398 0.000000 20 H 2.156081 2.654918 1.090652 1.773416 0.000000 21 H 2.156101 2.738261 1.091123 1.773361 1.775147 22 C 1.521160 2.396907 2.536316 2.819139 3.474996 23 H 2.156101 3.348630 2.758674 2.600423 3.774307 24 H 2.155852 2.641560 2.819139 3.237464 3.785354 25 H 2.156081 2.656826 3.474996 3.785354 4.294225 26 H 2.791772 2.078691 3.254655 4.093036 2.727125 27 C 3.627539 2.419203 4.661786 5.558424 4.506000 28 C 4.072826 2.885207 5.306878 6.182563 5.398934 29 C 5.459548 4.235637 6.666313 7.564212 6.712680 30 C 6.305911 5.020708 7.382765 8.314785 7.234855 31 C 6.031250 4.769477 6.937906 7.866971 6.599815 32 C 4.808153 3.618257 5.639555 6.545594 5.253215 33 H 4.972141 3.923593 5.574416 6.438284 4.997404 34 H 6.944351 5.702085 7.747847 8.672773 7.299205 35 H 7.366368 6.074434 8.449117 9.388043 8.303231 36 H 6.045623 4.895955 7.313250 8.181504 7.482880 37 H 3.614811 2.621948 4.954557 5.760714 5.262834 21 22 23 24 25 21 H 0.000000 22 C 2.758674 0.000000 23 H 3.048260 1.091123 0.000000 24 H 2.600423 1.091398 1.773361 0.000000 25 H 3.774307 1.090652 1.775147 1.773416 0.000000 26 H 3.868984 4.181428 4.918123 4.631951 4.391637 27 C 5.065984 4.473166 5.435966 4.797431 4.223258 28 C 5.568521 4.458959 5.482482 4.648244 3.964804 29 C 6.870881 5.770070 6.796751 5.878792 5.196705 30 C 7.634973 6.855709 7.875878 7.006762 6.367127 31 C 7.280302 6.867828 7.847425 7.108781 6.533201 32 C 6.060777 5.806189 6.737980 6.125487 5.600363 33 H 6.068551 6.172358 7.023323 6.548428 6.107271 34 H 8.104285 7.870585 8.832159 8.120958 7.573259 35 H 8.666769 7.851483 8.876908 7.961182 7.316356 36 H 7.442628 6.103813 7.115349 6.124891 5.426425 37 H 5.155101 3.666510 4.688330 3.807459 3.069891 26 27 28 29 30 26 H 0.000000 27 C 2.137628 0.000000 28 C 3.404305 1.396808 0.000000 29 C 4.547694 2.419352 1.390271 0.000000 30 C 4.781801 2.800018 2.413292 1.393058 0.000000 31 C 3.982479 2.421707 2.781022 2.406586 1.390893 32 C 2.596943 1.394863 2.404668 2.776852 2.410738 33 H 2.345268 2.148337 3.388360 3.861152 3.391353 34 H 4.654464 3.400068 3.864559 3.390981 2.150104 35 H 5.844212 3.883560 3.395262 2.152116 1.083545 36 H 5.502532 3.398570 2.145372 1.083732 2.150680 37 H 3.756359 2.148016 1.082842 2.147379 3.393975 31 32 33 34 35 31 C 0.000000 32 C 1.392160 0.000000 33 H 2.147442 1.084337 0.000000 34 H 1.083560 2.147422 2.468481 0.000000 35 H 2.150493 3.393901 4.287076 2.480204 0.000000 36 H 3.389843 3.860556 4.944839 4.288486 2.479610 37 H 3.863789 3.386076 4.282961 4.947305 4.288817 36 37 36 H 0.000000 37 H 2.469627 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 -0.653789 -0.411802 0.564548 2 6 0 0.653789 0.411802 0.564548 3 1 0 1.498968 -0.271752 0.420929 4 6 0 0.726290 1.519870 -0.452291 5 6 0 -0.000000 2.701563 -0.287440 6 6 0 0.047429 3.698939 -1.254830 7 6 0 0.817885 3.526851 -2.402609 8 6 0 1.545712 2.353905 -2.573045 9 6 0 1.502666 1.359261 -1.599936 10 1 0 2.079817 0.451015 -1.733254 11 1 0 2.153496 2.214306 -3.459167 12 1 0 0.854679 4.305294 -3.155432 13 1 0 -0.516030 4.613631 -1.112260 14 1 0 -0.590434 2.844218 0.608988 15 8 0 0.664442 0.934158 1.894123 16 6 0 0.000000 0.000000 2.760424 17 8 0 -0.664442 -0.934158 1.894123 18 6 0 -1.010463 0.766282 3.600486 19 1 0 -0.505418 1.537805 4.184293 20 1 0 -1.750947 1.242689 2.956870 21 1 0 -1.521588 0.087988 4.285481 22 6 0 1.010463 -0.766282 3.600486 23 1 0 1.521588 -0.087988 4.285481 24 1 0 0.505418 -1.537805 4.184293 25 1 0 1.750947 -1.242689 2.956870 26 1 0 -1.498968 0.271752 0.420929 27 6 0 -0.726290 -1.519870 -0.452291 28 6 0 0.000000 -2.701563 -0.287440 29 6 0 -0.047429 -3.698939 -1.254830 30 6 0 -0.817885 -3.526851 -2.402609 31 6 0 -1.545712 -2.353905 -2.573045 32 6 0 -1.502666 -1.359261 -1.599936 33 1 0 -2.079817 -0.451015 -1.733254 34 1 0 -2.153496 -2.214306 -3.459167 35 1 0 -0.854679 -4.305294 -3.155432 36 1 0 0.516030 -4.613631 -1.112260 37 1 0 0.590434 -2.844218 0.608988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080805 0.3554828 0.2171268 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 1409.4415832760 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-13362/632539/Gau-11496.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000129 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 6.44D-15 for 2701. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2701 321. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2701. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2074 1002. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490735 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 -0.000020314 -0.000012274 -0.000010162 2 6 0.000015861 -0.000017656 0.000010162 3 1 -0.000010081 0.000003227 -0.000003389 4 6 -0.000003482 0.000013461 0.000004862 5 6 -0.000001992 0.000007839 0.000008054 6 6 0.000002147 -0.000015480 -0.000004496 7 6 0.000015555 0.000007943 0.000006381 8 6 -0.000007826 0.000007837 0.000006427 9 6 0.000002861 -0.000018146 -0.000013447 10 1 0.000001275 0.000002377 0.000003050 11 1 0.000002657 -0.000003097 -0.000001232 12 1 0.000003421 -0.000004013 0.000002088 13 1 0.000005435 0.000001254 0.000006471 14 1 0.000002969 0.000001851 0.000003634 15 8 0.000014059 0.000009526 -0.000012130 16 6 0.000000045 0.000000306 0.000000000 17 8 -0.000010677 0.000013207 0.000012130 18 6 -0.000009123 -0.000001932 0.000000139 19 1 0.000003997 0.000000235 -0.000001439 20 1 0.000000522 -0.000004273 0.000003193 21 1 0.000000913 0.000003063 0.000004468 22 6 0.000008165 -0.000004504 -0.000000139 23 1 0.000000018 0.000003196 -0.000004468 24 1 -0.000003756 0.000001389 0.000001439 25 1 -0.000001744 -0.000003936 -0.000003193 26 1 0.000010584 0.000000153 0.000003389 27 6 0.000007249 0.000011865 -0.000004862 28 6 0.000004188 0.000006920 -0.000008054 29 6 -0.000006560 -0.000014184 0.000004496 30 6 -0.000012569 0.000012127 -0.000006381 31 6 0.000009769 0.000005219 -0.000006427 32 6 -0.000008019 -0.000016527 0.000013447 33 1 -0.000000527 0.000002645 -0.000003050 34 1 -0.000003443 -0.000002189 0.000001232 35 1 -0.000004440 -0.000002843 -0.000002088 36 1 -0.000004835 0.000002782 -0.000006471 37 1 -0.000002302 0.000002635 -0.000003634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020314 RMS 0.000007587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011531 RMS 0.000003593 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= 5.15D-08 DEPred=-6.64D-08 R=-7.76D-01 Trust test=-7.76D-01 RLast= 3.16D-03 DXMaxT set to 3.37D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00420 0.00422 0.00626 0.00651 Eigenvalues --- 0.01338 0.01507 0.01516 0.02093 0.02101 Eigenvalues --- 0.02115 0.02121 0.02122 0.02132 0.02136 Eigenvalues --- 0.02138 0.02139 0.02143 0.02146 0.02146 Eigenvalues --- 0.02148 0.02149 0.02156 0.02173 0.04582 Eigenvalues --- 0.04638 0.04976 0.05137 0.05292 0.05683 Eigenvalues --- 0.05705 0.05721 0.05781 0.07618 0.08746 Eigenvalues --- 0.08957 0.10021 0.12916 0.14766 0.15732 Eigenvalues --- 0.15967 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16048 0.16233 Eigenvalues --- 0.16346 0.20332 0.21045 0.21981 0.22000 Eigenvalues --- 0.22000 0.22063 0.23439 0.23473 0.24309 Eigenvalues --- 0.24989 0.25576 0.29288 0.29784 0.31111 Eigenvalues --- 0.31480 0.33340 0.33750 0.34254 0.34276 Eigenvalues --- 0.34303 0.34303 0.34349 0.34805 0.34933 Eigenvalues --- 0.35128 0.35153 0.35160 0.35170 0.35182 Eigenvalues --- 0.35183 0.35185 0.35371 0.35382 0.35903 Eigenvalues --- 0.37912 0.40414 0.40945 0.41809 0.41856 Eigenvalues --- 0.41890 0.41966 0.43217 0.45737 0.45932 Eigenvalues --- 0.46162 0.46257 0.46293 0.46437 0.49558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.60482175D-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: 1.31788 -0.30374 -0.02652 0.01237 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00039480 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-10 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92028 -0.00000 0.00005 -0.00003 0.00002 2.92030 R2 2.69956 -0.00001 -0.00005 -0.00000 -0.00005 2.69951 R3 2.07199 -0.00001 -0.00001 -0.00002 -0.00003 2.07196 R4 2.84530 0.00001 0.00002 0.00001 0.00003 2.84533 R5 2.07199 -0.00001 -0.00001 -0.00002 -0.00003 2.07196 R6 2.84530 0.00001 0.00002 0.00001 0.00003 2.84533 R7 2.69956 -0.00001 -0.00005 -0.00000 -0.00005 2.69951 R8 2.63958 -0.00000 0.00001 -0.00001 0.00000 2.63959 R9 2.63591 -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 0.00001 0.00001 0.00001 0.00002 2.63252 R13 2.04796 -0.00000 -0.00000 -0.00000 -0.00001 2.04795 R14 2.62841 -0.00001 -0.00002 -0.00001 -0.00003 2.62838 R15 2.04760 -0.00000 -0.00001 -0.00000 -0.00001 2.04759 R16 2.63080 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 2.71530 -0.00000 -0.00005 0.00001 -0.00004 2.71526 R20 2.71530 -0.00000 -0.00005 0.00001 -0.00004 2.71526 R21 2.87458 0.00000 0.00002 0.00001 0.00002 2.87460 R22 2.87458 0.00000 0.00002 0.00001 0.00002 2.87460 R23 2.06244 -0.00000 -0.00001 -0.00001 -0.00001 2.06243 R24 2.06103 -0.00000 -0.00000 -0.00001 -0.00001 2.06102 R25 2.06192 -0.00000 -0.00001 -0.00000 -0.00001 2.06191 R26 2.06192 -0.00000 -0.00001 -0.00000 -0.00001 2.06191 R27 2.06244 -0.00000 -0.00001 -0.00001 -0.00001 2.06243 R28 2.06103 -0.00000 -0.00000 -0.00001 -0.00001 2.06102 R29 2.63958 -0.00000 0.00001 -0.00001 0.00000 2.63959 R30 2.63591 -0.00001 -0.00003 -0.00000 -0.00003 2.63588 R31 2.62723 -0.00001 -0.00002 -0.00001 -0.00003 2.62720 R32 2.04627 -0.00000 -0.00001 -0.00000 -0.00001 2.04626 R33 2.63250 0.00001 0.00001 0.00001 0.00002 2.63252 R34 2.04796 -0.00000 -0.00000 -0.00000 -0.00001 2.04795 R35 2.62841 -0.00001 -0.00002 -0.00001 -0.00003 2.62838 R36 2.04760 -0.00000 -0.00001 -0.00000 -0.00001 2.04759 R37 2.63080 0.00001 0.00001 0.00001 0.00002 2.63082 R38 2.04763 -0.00000 -0.00001 -0.00000 -0.00001 2.04762 R39 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 A1 1.77337 -0.00000 0.00002 -0.00000 0.00002 1.77339 A2 1.89650 0.00000 0.00006 -0.00004 0.00002 1.89652 A3 2.01858 -0.00001 -0.00004 -0.00004 -0.00008 2.01849 A4 1.92210 0.00000 -0.00002 0.00004 0.00002 1.92212 A5 1.93810 0.00001 0.00002 0.00003 0.00005 1.93814 A6 1.91051 -0.00000 -0.00003 0.00001 -0.00002 1.91049 A7 1.89650 0.00000 0.00006 -0.00004 0.00002 1.89652 A8 2.01858 -0.00001 -0.00004 -0.00004 -0.00008 2.01849 A9 1.77337 -0.00000 0.00002 -0.00000 0.00002 1.77339 A10 1.91051 -0.00000 -0.00003 0.00001 -0.00002 1.91049 A11 1.92210 0.00000 -0.00002 0.00004 0.00002 1.92212 A12 1.93810 0.00001 0.00002 0.00003 0.00005 1.93814 A13 2.11514 0.00000 -0.00001 0.00002 0.00001 2.11515 A14 2.09175 -0.00001 0.00001 -0.00002 -0.00002 2.09174 A15 2.07593 0.00000 0.00001 0.00000 0.00001 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 2.08593 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 0.00000 0.00001 0.00002 2.09782 A25 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A26 2.09713 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 -0.00001 0.00000 -0.00000 2.10604 A29 2.08732 0.00000 0.00001 0.00002 0.00003 2.08735 A30 2.08983 -0.00000 -0.00000 -0.00003 -0.00003 2.08980 A31 1.89649 0.00000 0.00002 0.00003 0.00005 1.89653 A32 1.84732 -0.00001 0.00003 -0.00004 -0.00001 1.84731 A33 1.88875 0.00001 0.00002 0.00001 0.00003 1.88879 A34 1.93188 0.00000 -0.00002 0.00002 0.00000 1.93188 A35 1.93188 0.00000 -0.00002 0.00002 0.00000 1.93188 A36 1.88875 0.00001 0.00002 0.00001 0.00003 1.88879 A37 1.97147 -0.00001 -0.00004 -0.00002 -0.00006 1.97141 A38 1.89649 0.00000 0.00002 0.00003 0.00005 1.89653 A39 1.92210 -0.00000 0.00001 -0.00001 -0.00000 1.92210 A40 1.92319 0.00000 -0.00002 0.00005 0.00003 1.92322 A41 1.92273 -0.00001 -0.00001 -0.00004 -0.00005 1.92268 A42 1.89764 -0.00000 0.00001 0.00001 0.00002 1.89766 A43 1.89695 0.00000 0.00001 -0.00002 -0.00000 1.89695 A44 1.90072 0.00000 -0.00000 0.00001 0.00000 1.90072 A45 1.92273 -0.00001 -0.00001 -0.00004 -0.00005 1.92268 A46 1.92210 -0.00000 0.00001 -0.00001 -0.00000 1.92210 A47 1.92319 0.00000 -0.00002 0.00005 0.00003 1.92322 A48 1.89695 0.00000 0.00001 -0.00002 -0.00000 1.89695 A49 1.90072 0.00000 -0.00000 0.00001 0.00000 1.90072 A50 1.89764 -0.00000 0.00001 0.00001 0.00002 1.89766 A51 2.11514 0.00000 -0.00001 0.00002 0.00001 2.11515 A52 2.09175 -0.00001 0.00001 -0.00002 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D58 -1.03065 -0.00000 0.00003 -0.00013 -0.00010 -1.03075 D59 1.06272 -0.00000 0.00004 -0.00010 -0.00006 1.06266 D60 -3.12288 -0.00000 0.00001 -0.00008 -0.00007 -3.12295 D61 -3.04762 -0.00000 -0.00002 -0.00009 -0.00011 -3.04773 D62 -0.95425 0.00000 -0.00001 -0.00006 -0.00007 -0.95432 D63 1.14334 0.00000 -0.00004 -0.00004 -0.00008 1.14326 D64 1.11454 -0.00000 -0.00001 -0.00011 -0.00012 1.11443 D65 -3.07527 -0.00000 0.00000 -0.00008 -0.00007 -3.07535 D66 -0.97768 0.00000 -0.00002 -0.00006 -0.00008 -0.97777 D67 1.14334 0.00000 -0.00004 -0.00004 -0.00008 1.14326 D68 -3.04762 -0.00000 -0.00002 -0.00009 -0.00011 -3.04773 D69 -0.95425 0.00000 -0.00001 -0.00006 -0.00007 -0.95432 D70 -3.12288 -0.00000 0.00001 -0.00008 -0.00007 -3.12295 D71 -1.03065 -0.00000 0.00003 -0.00013 -0.00010 -1.03075 D72 1.06272 -0.00000 0.00004 -0.00010 -0.00006 1.06266 D73 -0.97768 0.00000 -0.00002 -0.00006 -0.00008 -0.97777 D74 1.11454 -0.00000 -0.00001 -0.00011 -0.00012 1.11443 D75 -3.07527 -0.00000 0.00000 -0.00008 -0.00007 -3.07535 D76 -3.10861 0.00000 0.00004 0.00002 0.00006 -3.10855 D77 0.04990 0.00000 0.00001 0.00003 0.00005 0.04994 D78 0.00388 -0.00000 0.00003 -0.00003 -0.00001 0.00387 D79 -3.12080 -0.00000 0.00000 -0.00002 -0.00002 -3.12082 D80 3.10296 -0.00000 -0.00004 -0.00003 -0.00007 3.10290 D81 -0.04107 -0.00000 -0.00002 -0.00008 -0.00010 -0.04117 D82 -0.00992 -0.00000 -0.00003 0.00002 -0.00001 -0.00993 D83 3.12923 -0.00000 -0.00001 -0.00004 -0.00004 3.12919 D84 0.00392 0.00000 -0.00001 0.00003 0.00002 0.00394 D85 -3.13523 0.00000 -0.00002 0.00003 0.00001 -3.13522 D86 3.12852 0.00000 0.00001 0.00001 0.00003 3.12854 D87 -0.01064 0.00000 0.00001 0.00001 0.00002 -0.01062 D88 -0.00574 -0.00000 -0.00000 -0.00001 -0.00002 -0.00576 D89 -3.14068 -0.00000 0.00001 -0.00002 -0.00000 -3.14068 D90 3.13340 -0.00000 0.00000 -0.00001 -0.00001 3.13339 D91 -0.00154 0.00000 0.00002 -0.00001 0.00000 -0.00153 D92 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00025 D93 -3.13378 0.00000 0.00001 -0.00000 0.00001 -3.13377 D94 3.13468 -0.00000 -0.00001 0.00000 -0.00001 3.13467 D95 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D96 0.00817 0.00000 0.00001 -0.00000 0.00001 0.00818 D97 -3.13098 0.00000 -0.00001 0.00005 0.00004 -3.13094 D98 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D99 0.00257 0.00000 -0.00002 0.00005 0.00004 0.00260 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001850 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-9.035705D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009737 0.003209 0.003617 2 6 0 0.010250 0.000236 1.548839 3 1 0 1.053442 -0.009638 1.886206 4 6 0 -0.720867 1.137040 2.212334 5 6 0 -2.116677 1.177802 2.245949 6 6 0 -2.776664 2.254044 2.828122 7 6 0 -2.050470 3.306693 3.380582 8 6 0 -0.660289 3.272410 3.353013 9 6 0 -0.001038 2.190470 2.776005 10 1 0 1.082933 2.164180 2.766094 11 1 0 -0.087064 4.083202 3.786743 12 1 0 -2.566051 4.144516 3.834772 13 1 0 -3.859973 2.270909 2.853097 14 1 0 -2.684584 0.355802 1.828418 15 8 0 -0.613089 -1.251242 1.841950 16 6 0 -0.322881 -2.170247 0.776228 17 8 0 0.222289 -1.375526 -0.289494 18 6 0 -1.626203 -2.825698 0.345299 19 1 0 -2.080557 -3.348422 1.188779 20 1 0 -2.325412 -2.071024 -0.016756 21 1 0 -1.439070 -3.545991 -0.452633 22 6 0 0.733187 -3.176719 1.207157 23 1 0 0.344475 -3.811340 2.005089 24 1 0 1.015693 -3.809070 0.363677 25 1 0 1.621805 -2.658275 1.569211 26 1 0 -1.010623 0.297446 -0.333751 27 6 0 1.020648 0.877944 -0.659878 28 6 0 2.367872 0.510608 -0.693494 29 6 0 3.312579 1.348110 -1.275666 30 6 0 2.924271 2.566570 -1.828127 31 6 0 1.584319 2.938466 -1.800558 32 6 0 0.638658 2.095298 -1.223550 33 1 0 -0.406020 2.385700 -1.213638 34 1 0 1.271949 3.881013 -2.234287 35 1 0 3.661420 3.218017 -2.282317 36 1 0 4.353879 1.048884 -1.300641 37 1 0 2.671892 -0.441114 -0.275963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545354 0.000000 3 H 2.162096 1.096432 0.000000 4 C 2.582578 1.505683 2.137616 0.000000 5 C 3.293466 2.529119 3.404274 1.396810 0.000000 6 C 4.549722 3.805668 4.547656 2.419338 1.390254 7 C 5.146017 4.305172 4.781786 2.800007 2.413287 8 C 4.725394 3.796287 3.982490 2.421698 2.781014 9 C 3.531335 2.510616 2.596949 1.394845 2.404659 10 H 3.673554 2.704628 2.345326 2.148339 3.388362 11 H 5.564563 4.657070 4.654474 3.400050 3.864547 12 H 6.193780 5.388680 5.844196 3.883545 3.395245 13 H 5.299652 4.672865 5.502492 3.398562 2.145365 14 H 3.257150 2.732531 3.756291 2.148001 1.082836 15 O 2.305894 1.428517 2.078669 2.419233 2.885176 16 C 2.327853 2.327853 2.791872 3.627526 4.072741 17 O 1.428517 2.305894 2.700026 3.669015 4.291704 18 C 3.276038 3.480286 4.181518 4.473114 4.458817 19 H 4.114163 3.964168 4.632044 4.797478 4.648184 20 H 3.108891 3.492351 4.391723 4.223160 3.964627 21 H 3.853307 4.322284 4.918189 5.435866 5.482309 22 C 3.480286 3.276038 3.254855 4.661885 5.306851 23 H 4.322284 3.853307 3.869070 5.066001 5.568376 24 H 3.964168 4.114163 4.093313 5.558523 6.182522 25 H 3.492351 3.108891 2.727417 4.506233 5.399047 26 H 1.096432 2.162096 3.046781 2.696558 2.941638 27 C 1.505683 2.582578 2.696558 3.368918 4.286789 28 C 2.529119 3.293466 2.941638 4.286789 5.403393 29 C 3.805668 4.549722 4.116384 5.336607 6.473608 30 C 4.305172 5.146017 4.892149 5.626358 6.628569 31 C 3.796287 4.725394 4.750302 4.966116 5.759473 32 C 2.510616 3.531335 3.778013 3.817311 4.524500 33 H 2.704628 3.673554 4.180515 3.659995 4.044022 34 H 4.657070 5.564563 5.671277 5.592239 6.233992 35 H 5.388680 6.193780 5.881827 6.613379 7.619323 36 H 4.672865 5.299652 4.708434 6.172666 7.379906 37 H 2.732531 3.257150 2.735055 4.493662 5.649011 6 7 8 9 10 6 C 0.000000 7 C 1.393068 0.000000 8 C 2.406580 1.390877 0.000000 9 C 2.776843 2.410734 1.392172 0.000000 10 H 3.861141 3.391334 2.147433 1.084336 0.000000 11 H 3.390977 2.150092 1.083555 2.147423 2.468454 12 H 2.152112 1.083540 2.150486 3.393902 4.287061 13 H 1.083728 2.150672 3.389823 3.860543 4.944824 14 H 2.147373 3.393976 3.863776 3.386052 4.282949 15 O 4.235637 5.020779 4.769587 3.618348 3.923728 16 C 5.459457 6.305878 6.031267 4.808175 4.972237 17 O 5.646860 6.368522 5.970771 4.707812 4.754665 18 C 5.769901 6.855594 6.867770 5.806155 6.172403 19 H 5.878745 7.006815 7.108902 6.125603 6.548616 20 H 5.196457 6.366893 6.533013 5.600228 6.107210 21 H 6.796537 7.875698 7.847295 6.737880 7.023301 22 C 6.666316 7.382896 6.938137 5.639778 5.574748 23 H 6.870791 7.635059 7.280519 6.060974 6.068878 24 H 7.564179 8.314875 7.867173 6.545804 6.438621 25 H 6.712843 7.235158 6.600222 5.253599 4.997898 26 H 4.116384 4.892149 4.750302 3.778013 4.180515 27 C 5.336607 5.626358 4.966116 3.817311 3.659995 28 C 6.473608 6.628569 5.759473 4.524500 4.044022 29 C 7.398693 7.367427 6.396192 5.301478 4.687548 30 C 7.367427 7.240613 6.339676 5.467808 4.965814 31 C 6.396192 6.339676 5.631081 4.900794 4.658885 32 C 5.301478 5.467808 4.900794 4.051508 4.014895 33 H 4.687548 4.965814 4.658885 4.014895 4.254917 34 H 6.683283 6.549433 5.943220 5.438885 5.290279 35 H 8.276155 8.043754 7.101906 6.328987 5.765901 36 H 8.327289 8.247863 7.193222 6.073514 5.336788 37 H 6.825392 7.051034 6.169534 4.835732 4.308881 11 12 13 14 15 11 H 0.000000 12 H 2.480210 0.000000 13 H 4.288467 2.479581 0.000000 14 H 4.947288 4.288806 2.469644 0.000000 15 O 5.702211 6.074504 4.895939 2.621805 0.000000 16 C 6.944382 7.366324 6.045517 3.614647 1.436856 17 O 6.819759 7.433389 6.311674 3.991612 2.292675 18 C 7.870540 7.851345 6.103621 3.666300 2.396931 19 H 8.121113 7.961225 6.124799 3.807265 2.641639 20 H 7.573064 7.316085 5.426169 3.069716 2.656855 21 H 8.832033 8.876701 7.115121 4.688122 3.348616 22 C 7.748131 8.449249 7.313199 4.954375 2.433698 23 H 8.104585 8.666864 7.442462 5.154753 2.738183 24 H 8.673028 9.388126 8.181410 5.760527 3.373531 25 H 7.299671 8.303545 7.482988 5.262779 2.654973 26 H 5.671277 5.881827 4.708434 2.735055 2.700026 27 C 5.592239 6.613379 6.172666 4.493662 3.669015 28 C 6.233992 7.619323 7.379906 5.649011 4.291704 29 C 6.683283 8.276155 8.327289 6.825392 5.646860 30 C 6.549433 8.043754 8.247863 7.051034 6.368522 31 C 5.943220 7.101906 7.193222 6.169534 5.970771 32 C 5.438885 6.328987 6.073514 4.835732 4.707812 33 H 5.290279 5.765901 5.336788 4.308881 4.754665 34 H 6.175808 7.185622 7.403414 6.677338 6.819759 35 H 7.185622 8.778301 9.156464 8.084688 7.433389 36 H 7.403414 9.156464 9.285163 7.733779 6.311674 37 H 6.677338 8.084688 7.733779 5.809934 3.991612 16 17 18 19 20 16 C 0.000000 17 O 1.436856 0.000000 18 C 1.521172 2.433698 0.000000 19 H 2.155857 3.373531 1.091392 0.000000 20 H 2.156107 2.654973 1.090647 1.773419 0.000000 21 H 2.156072 2.738183 1.091116 1.773350 1.775139 22 C 1.521172 2.396931 2.536283 2.819037 3.474989 23 H 2.156072 3.348616 2.758616 2.600275 3.774235 24 H 2.155857 2.641639 2.819037 3.237244 3.785302 25 H 2.156107 2.656855 3.474989 3.785302 4.294261 26 H 2.791872 2.078669 3.254855 4.093313 2.727417 27 C 3.627526 2.419233 4.661885 5.558523 4.506233 28 C 4.072741 2.885176 5.306851 6.182522 5.399047 29 C 5.459457 4.235637 6.666316 7.564179 6.712843 30 C 6.305878 5.020779 7.382896 8.314875 7.235158 31 C 6.031267 4.769587 6.938137 7.867173 6.600222 32 C 4.808175 3.618348 5.639778 6.545804 5.253599 33 H 4.972237 3.923728 5.574748 6.438621 4.997898 34 H 6.944382 5.702211 7.748131 8.673028 7.299671 35 H 7.366324 6.074504 8.449249 9.388126 8.303545 36 H 6.045517 4.895939 7.313199 8.181410 7.482988 37 H 3.614647 2.621805 4.954375 5.760527 5.262779 21 22 23 24 25 21 H 0.000000 22 C 2.758616 0.000000 23 H 3.048252 1.091116 0.000000 24 H 2.600275 1.091392 1.773350 0.000000 25 H 3.774235 1.090647 1.775139 1.773419 0.000000 26 H 3.869070 4.181518 4.918189 4.632044 4.391723 27 C 5.066001 4.473114 5.435866 4.797478 4.223160 28 C 5.568376 4.458817 5.482309 4.648184 3.964627 29 C 6.870791 5.769901 6.796537 5.878745 5.196457 30 C 7.635059 6.855594 7.875698 7.006815 6.366893 31 C 7.280519 6.867770 7.847295 7.108902 6.533013 32 C 6.060974 5.806155 6.737880 6.125603 5.600228 33 H 6.068878 6.172403 7.023301 6.548616 6.107210 34 H 8.104585 7.870540 8.832033 8.121113 7.573064 35 H 8.666864 7.851345 8.876701 7.961225 7.316085 36 H 7.442462 6.103621 7.115121 6.124799 5.426169 37 H 5.154753 3.666300 4.688122 3.807265 3.069716 26 27 28 29 30 26 H 0.000000 27 C 2.137616 0.000000 28 C 3.404274 1.396810 0.000000 29 C 4.547656 2.419338 1.390254 0.000000 30 C 4.781786 2.800007 2.413287 1.393068 0.000000 31 C 3.982490 2.421698 2.781014 2.406580 1.390877 32 C 2.596949 1.394845 2.404659 2.776843 2.410734 33 H 2.345326 2.148339 3.388362 3.861141 3.391334 34 H 4.654474 3.400050 3.864547 3.390977 2.150092 35 H 5.844196 3.883545 3.395245 2.152112 1.083540 36 H 5.502492 3.398562 2.145365 1.083728 2.150672 37 H 3.756291 2.148001 1.082836 2.147373 3.393976 31 32 33 34 35 31 C 0.000000 32 C 1.392172 0.000000 33 H 2.147433 1.084336 0.000000 34 H 1.083555 2.147423 2.468454 0.000000 35 H 2.150486 3.393902 4.287061 2.480210 0.000000 36 H 3.389823 3.860543 4.944824 4.288467 2.479581 37 H 3.863776 3.386052 4.282949 4.947288 4.288806 36 37 36 H 0.000000 37 H 2.469644 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 -0.653783 -0.411822 0.564557 2 6 0 0.653783 0.411822 0.564557 3 1 0 1.498972 -0.271667 0.420810 4 6 0 0.726110 1.519923 -0.452283 5 6 0 0.000000 2.701696 -0.287199 6 6 0 0.047212 3.699045 -1.254603 7 6 0 0.817255 3.526856 -2.402656 8 6 0 1.544891 2.353844 -2.573320 9 6 0 1.502072 1.359212 -1.600172 10 1 0 2.079120 0.450931 -1.733682 11 1 0 2.152360 2.214158 -3.459639 12 1 0 0.853866 4.305294 -3.155486 13 1 0 -0.516086 4.613807 -1.111868 14 1 0 -0.590118 2.844397 0.609424 15 8 0 0.664508 0.934087 1.894138 16 6 0 -0.000000 -0.000000 2.760432 17 8 0 -0.664508 -0.934087 1.894138 18 6 0 -1.010403 0.766335 3.600540 19 1 0 -0.505283 1.537734 4.184434 20 1 0 -1.750840 1.242871 2.956974 21 1 0 -1.521583 0.088009 4.285453 22 6 0 1.010403 -0.766335 3.600540 23 1 0 1.521583 -0.088009 4.285453 24 1 0 0.505283 -1.537734 4.184434 25 1 0 1.750840 -1.242871 2.956974 26 1 0 -1.498972 0.271667 0.420810 27 6 0 -0.726110 -1.519923 -0.452283 28 6 0 -0.000000 -2.701696 -0.287199 29 6 0 -0.047212 -3.699045 -1.254603 30 6 0 -0.817255 -3.526856 -2.402656 31 6 0 -1.544891 -2.353844 -2.573320 32 6 0 -1.502072 -1.359212 -1.600172 33 1 0 -2.079120 -0.450931 -1.733682 34 1 0 -2.152360 -2.214158 -3.459639 35 1 0 -0.853866 -4.305294 -3.155486 36 1 0 0.516086 -4.613807 -1.111868 37 1 0 0.590118 -2.844397 0.609424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080831 0.3555135 0.2171254 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 1409.4532867213 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= 8.16D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632539/Gau-11496.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000049 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) (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= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2699 320. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1980 1789. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490699 A.U. after 7 cycles NFock= 7 Conv=0.95D-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 -0.000005960 -0.000001986 -0.000004796 2 6 0.000005124 -0.000003635 0.000004796 3 1 -0.000000322 0.000000484 -0.000001456 4 6 -0.000002572 -0.000000115 -0.000000339 5 6 0.000004278 0.000000593 0.000003689 6 6 0.000000964 -0.000002712 0.000001837 7 6 0.000005464 0.000002064 0.000004016 8 6 0.000001569 0.000001463 0.000003440 9 6 0.000004425 -0.000004373 -0.000001793 10 1 0.000002170 0.000000764 0.000000266 11 1 0.000003962 -0.000000478 0.000000212 12 1 0.000003005 -0.000000937 0.000003497 13 1 0.000002603 -0.000000227 0.000005568 14 1 0.000000168 -0.000000475 0.000003038 15 8 0.000002000 0.000005994 0.000001291 16 6 -0.000001078 -0.000007249 0.000000000 17 8 -0.000000169 0.000006317 -0.000001291 18 6 -0.000001382 0.000002700 0.000000928 19 1 0.000001356 -0.000000605 0.000001458 20 1 -0.000000808 -0.000001329 0.000003077 21 1 -0.000000892 -0.000000102 0.000001245 22 6 0.000002108 0.000002181 -0.000000928 23 1 0.000000824 -0.000000358 -0.000001245 24 1 -0.000001474 -0.000000183 -0.000001458 25 1 0.000000386 -0.000001506 -0.000003077 26 1 0.000000449 0.000000370 0.000001456 27 6 0.000002427 -0.000000858 0.000000339 28 6 -0.000003920 0.000001813 -0.000003689 29 6 -0.000001711 -0.000002314 -0.000001837 30 6 -0.000004627 0.000003565 -0.000004016 31 6 -0.000001075 0.000001856 -0.000003440 32 6 -0.000005506 -0.000002895 0.000001793 33 1 -0.000001854 0.000001363 -0.000000266 34 1 -0.000003929 0.000000696 -0.000000212 35 1 -0.000003148 -0.000000022 -0.000003497 36 1 -0.000002556 0.000000541 -0.000005568 37 1 -0.000000299 -0.000000405 -0.000003038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007249 RMS 0.000002725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003256 RMS 0.000000876 Search for a local minimum. Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 3.54D-08 DEPred=-9.04D-09 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.35D-03 DXMaxT set to 1.68D-01 ITU= -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00410 0.00420 0.00636 0.00651 Eigenvalues --- 0.01338 0.01507 0.01527 0.02070 0.02093 Eigenvalues --- 0.02115 0.02115 0.02122 0.02134 0.02136 Eigenvalues --- 0.02137 0.02139 0.02143 0.02146 0.02147 Eigenvalues --- 0.02148 0.02154 0.02159 0.02175 0.04583 Eigenvalues --- 0.04663 0.04976 0.05148 0.05292 0.05655 Eigenvalues --- 0.05697 0.05705 0.05721 0.07618 0.08745 Eigenvalues --- 0.08938 0.09912 0.12793 0.14774 0.15578 Eigenvalues --- 0.15805 0.15978 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16041 0.16175 Eigenvalues --- 0.16233 0.20332 0.20513 0.21974 0.22000 Eigenvalues --- 0.22000 0.22032 0.23361 0.23473 0.23887 Eigenvalues --- 0.24989 0.25488 0.29608 0.29784 0.31137 Eigenvalues --- 0.31480 0.33188 0.33340 0.34261 0.34276 Eigenvalues --- 0.34290 0.34303 0.34349 0.34436 0.35128 Eigenvalues --- 0.35140 0.35160 0.35170 0.35182 0.35183 Eigenvalues --- 0.35183 0.35202 0.35382 0.35420 0.36307 Eigenvalues --- 0.37912 0.39526 0.40945 0.41801 0.41827 Eigenvalues --- 0.41856 0.41890 0.43165 0.45737 0.45864 Eigenvalues --- 0.45932 0.46242 0.46293 0.46437 0.51026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.18890533D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.05733 -0.05733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92030 0.00000 0.00000 0.00001 0.00001 2.92031 R2 2.69951 -0.00000 -0.00000 -0.00001 -0.00001 2.69950 R3 2.07196 -0.00000 -0.00000 -0.00000 -0.00001 2.07195 R4 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R5 2.07196 -0.00000 -0.00000 -0.00000 -0.00001 2.07195 R6 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R7 2.69951 -0.00000 -0.00000 -0.00001 -0.00001 2.69950 R8 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63959 R9 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R10 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R11 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04627 R12 2.63252 0.00000 0.00000 0.00001 0.00001 2.63252 R13 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R14 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62837 R15 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R16 2.63082 0.00000 0.00000 0.00001 0.00001 2.63083 R17 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R18 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R19 2.71526 0.00000 -0.00000 0.00001 0.00001 2.71527 R20 2.71526 0.00000 -0.00000 0.00001 0.00001 2.71527 R21 2.87460 -0.00000 0.00000 -0.00000 -0.00000 2.87460 R22 2.87460 -0.00000 0.00000 -0.00000 -0.00000 2.87460 R23 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R24 2.06102 -0.00000 -0.00000 -0.00000 -0.00000 2.06102 R25 2.06191 0.00000 -0.00000 0.00000 -0.00000 2.06191 R26 2.06191 0.00000 -0.00000 0.00000 -0.00000 2.06191 R27 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R28 2.06102 -0.00000 -0.00000 -0.00000 -0.00000 2.06102 R29 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63959 R30 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R31 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R32 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04627 R33 2.63252 0.00000 0.00000 0.00001 0.00001 2.63252 R34 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R35 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62837 R36 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R37 2.63082 0.00000 0.00000 0.00001 0.00001 2.63083 R38 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R39 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 A1 1.77339 0.00000 0.00000 -0.00000 -0.00000 1.77339 A2 1.89652 0.00000 0.00000 0.00001 0.00001 1.89653 A3 2.01849 -0.00000 -0.00000 -0.00001 -0.00001 2.01848 A4 1.92212 0.00000 0.00000 0.00001 0.00001 1.92213 A5 1.93814 -0.00000 0.00000 -0.00000 0.00000 1.93814 A6 1.91049 -0.00000 -0.00000 -0.00000 -0.00000 1.91049 A7 1.89652 0.00000 0.00000 0.00001 0.00001 1.89653 A8 2.01849 -0.00000 -0.00000 -0.00001 -0.00001 2.01848 A9 1.77339 0.00000 0.00000 -0.00000 -0.00000 1.77339 A10 1.91049 -0.00000 -0.00000 -0.00000 -0.00000 1.91049 A11 1.92212 0.00000 0.00000 0.00001 0.00001 1.92213 A12 1.93814 -0.00000 0.00000 -0.00000 0.00000 1.93814 A13 2.11515 0.00000 0.00000 0.00001 0.00001 2.11515 A14 2.09174 -0.00000 -0.00000 -0.00001 -0.00001 2.09173 A15 2.07594 0.00000 0.00000 0.00000 0.00000 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-0.00001 -2.84376 D22 0.32727 -0.00000 0.00002 -0.00003 -0.00002 0.32726 D23 -0.71778 0.00000 0.00002 -0.00002 -0.00000 -0.71779 D24 2.45324 0.00000 0.00002 -0.00003 -0.00001 2.45323 D25 0.52686 0.00000 -0.00001 0.00001 -0.00000 0.52686 D26 -1.48093 -0.00000 -0.00001 -0.00000 -0.00001 -1.48094 D27 2.68310 -0.00000 -0.00001 -0.00000 -0.00002 2.68308 D28 -3.10855 0.00000 0.00000 0.00001 0.00001 -3.10854 D29 0.04994 0.00000 0.00000 -0.00000 0.00000 0.04995 D30 0.00387 0.00000 -0.00000 0.00001 0.00001 0.00389 D31 -3.12082 0.00000 -0.00000 0.00001 0.00001 -3.12081 D32 3.10290 -0.00000 -0.00000 -0.00001 -0.00001 3.10288 D33 -0.04117 -0.00000 -0.00001 -0.00001 -0.00001 -0.04118 D34 -0.00993 -0.00000 -0.00000 -0.00002 -0.00002 -0.00994 D35 3.12919 -0.00000 -0.00000 -0.00002 -0.00002 3.12917 D36 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D37 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13522 D38 3.12854 0.00000 0.00000 0.00000 0.00001 3.12855 D39 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D40 -0.00576 -0.00000 -0.00000 -0.00001 -0.00001 -0.00577 D41 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D42 3.13339 -0.00000 -0.00000 -0.00001 -0.00002 3.13338 D43 -0.00153 -0.00000 0.00000 -0.00001 -0.00001 -0.00154 D44 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D45 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D46 3.13467 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 0.00000 0.00000 0.00818 D49 -3.13094 0.00000 0.00000 0.00000 0.00001 -3.13093 D50 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14145 D51 0.00260 0.00000 0.00000 0.00002 0.00002 0.00262 D52 -0.21898 -0.00000 0.00000 -0.00000 -0.00000 -0.21898 D53 -2.29047 -0.00000 0.00000 -0.00001 -0.00001 -2.29047 D54 1.82371 0.00000 0.00000 -0.00000 0.00000 1.82371 D55 -0.21898 -0.00000 0.00000 -0.00000 -0.00000 -0.21898 D56 1.82371 0.00000 0.00000 -0.00000 0.00000 1.82371 D57 -2.29047 -0.00000 0.00000 -0.00001 -0.00001 -2.29047 D58 -1.03075 -0.00000 -0.00001 -0.00006 -0.00007 -1.03082 D59 1.06266 -0.00000 -0.00000 -0.00006 -0.00006 1.06260 D60 -3.12295 -0.00000 -0.00000 -0.00005 -0.00005 -3.12300 D61 -3.04773 -0.00000 -0.00001 -0.00006 -0.00007 -3.04780 D62 -0.95432 0.00000 -0.00000 -0.00005 -0.00006 -0.95438 D63 1.14326 0.00000 -0.00000 -0.00004 -0.00005 1.14321 D64 1.11443 -0.00000 -0.00001 -0.00006 -0.00007 1.11436 D65 -3.07535 -0.00000 -0.00000 -0.00005 -0.00006 -3.07541 D66 -0.97777 0.00000 -0.00000 -0.00004 -0.00005 -0.97781 D67 1.14326 0.00000 -0.00000 -0.00004 -0.00005 1.14321 D68 -3.04773 -0.00000 -0.00001 -0.00006 -0.00007 -3.04780 D69 -0.95432 0.00000 -0.00000 -0.00005 -0.00006 -0.95438 D70 -3.12295 -0.00000 -0.00000 -0.00005 -0.00005 -3.12300 D71 -1.03075 -0.00000 -0.00001 -0.00006 -0.00007 -1.03082 D72 1.06266 -0.00000 -0.00000 -0.00006 -0.00006 1.06260 D73 -0.97777 0.00000 -0.00000 -0.00004 -0.00005 -0.97781 D74 1.11443 -0.00000 -0.00001 -0.00006 -0.00007 1.11436 D75 -3.07535 -0.00000 -0.00000 -0.00005 -0.00006 -3.07541 D76 -3.10855 0.00000 0.00000 0.00001 0.00001 -3.10854 D77 0.04994 0.00000 0.00000 -0.00000 0.00000 0.04995 D78 0.00387 0.00000 -0.00000 0.00001 0.00001 0.00389 D79 -3.12082 0.00000 -0.00000 0.00001 0.00001 -3.12081 D80 3.10290 -0.00000 -0.00000 -0.00001 -0.00001 3.10288 D81 -0.04117 -0.00000 -0.00001 -0.00001 -0.00001 -0.04118 D82 -0.00993 -0.00000 -0.00000 -0.00002 -0.00002 -0.00994 D83 3.12919 -0.00000 -0.00000 -0.00002 -0.00002 3.12917 D84 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D85 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13522 D86 3.12854 0.00000 0.00000 0.00000 0.00001 3.12855 D87 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D88 -0.00576 -0.00000 -0.00000 -0.00001 -0.00001 -0.00577 D89 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D90 3.13339 -0.00000 -0.00000 -0.00001 -0.00002 3.13338 D91 -0.00153 -0.00000 0.00000 -0.00001 -0.00001 -0.00154 D92 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D93 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D94 3.13467 0.00000 -0.00000 0.00000 0.00000 3.13467 D95 0.00116 -0.00000 -0.00000 -0.00001 -0.00001 0.00115 D96 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D97 -3.13094 0.00000 0.00000 0.00000 0.00001 -3.13093 D98 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14145 D99 0.00260 0.00000 0.00000 0.00002 0.00002 0.00262 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-5.594441D-10 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) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5057 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5057 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4285 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3948 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0835 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0836 -DE/DX = 0.0 ! ! R18 R(9,10) 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) 1.0914 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0911 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0911 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0914 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0906 -DE/DX = 0.0 ! ! R29 R(27,28) 1.3968 -DE/DX = 0.0 ! ! R30 R(27,32) 1.3948 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3903 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0828 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3931 -DE/DX = 0.0 ! ! R34 R(29,36) 1.0837 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3909 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0835 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3922 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0836 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,17) 101.6077 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.6625 -DE/DX = 0.0 ! ! A3 A(2,1,27) 115.6511 -DE/DX = 0.0 ! ! A4 A(17,1,26) 110.1294 -DE/DX = 0.0 ! ! A5 A(17,1,27) 111.0474 -DE/DX = 0.0 ! ! A6 A(26,1,27) 109.4633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6625 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.6511 -DE/DX = 0.0 ! ! A9 A(1,2,15) 101.6077 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4633 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.1294 -DE/DX = 0.0 ! ! A12 A(4,2,15) 111.0474 -DE/DX = 0.0 ! ! A13 A(2,4,5) 121.1889 -DE/DX = 0.0 ! ! A14 A(2,4,9) 119.8477 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9424 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4677 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.5152 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.0099 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2358 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7514 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.0126 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.6397 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.1632 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.196 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0447 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.1576 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.7962 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.667 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.5963 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.7365 -DE/DX = 0.0 ! ! A31 A(2,15,16) 108.6634 -DE/DX = 0.0 ! ! A32 A(15,16,17) 105.8428 -DE/DX = 0.0 ! ! A33 A(15,16,18) 108.2195 -DE/DX = 0.0 ! ! A34 A(15,16,22) 110.6885 -DE/DX = 0.0 ! ! A35 A(17,16,18) 110.6885 -DE/DX = 0.0 ! ! A36 A(17,16,22) 108.2195 -DE/DX = 0.0 ! ! A37 A(18,16,22) 112.9533 -DE/DX = 0.0 ! ! A38 A(1,17,16) 108.6634 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1282 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1923 -DE/DX = 0.0 ! ! A41 A(16,18,21) 110.1616 -DE/DX = 0.0 ! ! A42 A(19,18,20) 108.728 -DE/DX = 0.0 ! ! A43 A(19,18,21) 108.6874 -DE/DX = 0.0 ! ! A44 A(20,18,21) 108.9034 -DE/DX = 0.0 ! ! A45 A(16,22,23) 110.1616 -DE/DX = 0.0 ! ! A46 A(16,22,24) 110.1282 -DE/DX = 0.0 ! ! A47 A(16,22,25) 110.1923 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.6874 -DE/DX = 0.0 ! ! A49 A(23,22,25) 108.9034 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.728 -DE/DX = 0.0 ! ! A51 A(1,27,28) 121.1889 -DE/DX = 0.0 ! ! A52 A(1,27,32) 119.8477 -DE/DX = 0.0 ! ! A53 A(28,27,32) 118.9424 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.4677 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.5152 -DE/DX = 0.0 ! ! A56 A(29,28,37) 120.0099 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.2358 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.7514 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.0126 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.6397 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1632 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.196 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.0447 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.1576 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.7962 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.667 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.5963 -DE/DX = 0.0 ! ! A68 A(31,32,33) 119.7365 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 79.7914 -DE/DX = 0.0 ! ! D2 D(17,1,2,4) -156.681 -DE/DX = 0.0 ! ! D3 D(17,1,2,15) -36.3255 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -164.0918 -DE/DX = 0.0 ! ! D5 D(26,1,2,4) -40.5642 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) 79.7914 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -40.5642 -DE/DX = 0.0 ! ! D8 D(27,1,2,4) 82.9634 -DE/DX = 0.0 ! ! D9 D(27,1,2,15) -156.681 -DE/DX = 0.0 ! ! D10 D(2,1,17,16) 30.1869 -DE/DX = 0.0 ! ! D11 D(26,1,17,16) -84.8508 -DE/DX = 0.0 ! ! D12 D(27,1,17,16) 153.7301 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 73.9587 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) -104.3551 -DE/DX = 0.0 ! ! D15 D(17,1,27,28) -41.126 -DE/DX = 0.0 ! ! D16 D(17,1,27,32) 140.5601 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) -162.9347 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) 18.7515 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 73.9587 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -104.3551 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) -162.9347 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) 18.7515 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) -41.126 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) 140.5601 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 30.1869 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) -84.8508 -DE/DX = 0.0 ! ! D27 D(4,2,15,16) 153.7301 -DE/DX = 0.0 ! ! D28 D(2,4,5,6) -178.1068 -DE/DX = 0.0 ! ! D29 D(2,4,5,14) 2.8616 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.2219 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) -178.8096 -DE/DX = 0.0 ! ! D32 D(2,4,9,8) 177.7828 -DE/DX = 0.0 ! ! D33 D(2,4,9,10) -2.3589 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) -0.5689 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 179.2895 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.2255 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -179.6351 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) 179.2523 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) -0.6083 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.3301 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) -179.948 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) 179.5302 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) -0.0878 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.0146 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) -179.5516 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 179.6032 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.0662 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.4687 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -179.3895 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) -179.9926 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.1492 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -12.5467 -DE/DX = 0.0 ! ! D53 D(2,15,16,18) -131.2341 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 104.4907 -DE/DX = 0.0 ! ! D55 D(15,16,17,1) -12.5467 -DE/DX = 0.0 ! ! D56 D(18,16,17,1) 104.4907 -DE/DX = 0.0 ! ! D57 D(22,16,17,1) -131.2341 -DE/DX = 0.0 ! ! D58 D(15,16,18,19) -59.0579 -DE/DX = 0.0 ! ! D59 D(15,16,18,20) 60.8857 -DE/DX = 0.0 ! ! D60 D(15,16,18,21) -178.9317 -DE/DX = 0.0 ! ! D61 D(17,16,18,19) -174.6222 -DE/DX = 0.0 ! ! D62 D(17,16,18,20) -54.6786 -DE/DX = 0.0 ! ! D63 D(17,16,18,21) 65.504 -DE/DX = 0.0 ! ! D64 D(22,16,18,19) 63.852 -DE/DX = 0.0 ! ! D65 D(22,16,18,20) -176.2044 -DE/DX = 0.0 ! ! D66 D(22,16,18,21) -56.0218 -DE/DX = 0.0 ! ! D67 D(15,16,22,23) 65.504 -DE/DX = 0.0 ! ! D68 D(15,16,22,24) -174.6222 -DE/DX = 0.0 ! ! D69 D(15,16,22,25) -54.6786 -DE/DX = 0.0 ! ! D70 D(17,16,22,23) -178.9317 -DE/DX = 0.0 ! ! D71 D(17,16,22,24) -59.0579 -DE/DX = 0.0 ! ! D72 D(17,16,22,25) 60.8857 -DE/DX = 0.0 ! ! D73 D(18,16,22,23) -56.0218 -DE/DX = 0.0 ! ! D74 D(18,16,22,24) 63.852 -DE/DX = 0.0 ! ! D75 D(18,16,22,25) -176.2044 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) -178.1068 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) 2.8616 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) 0.2219 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) -178.8096 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) 177.7828 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) -2.3589 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) -0.5689 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) 179.2895 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.2255 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.6351 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) 179.2523 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.6083 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) -0.3301 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) -179.948 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) 179.5302 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) -0.0878 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.0146 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) -179.5516 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 179.6032 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) 0.0662 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) 0.4687 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) -179.3895 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) -179.9926 -DE/DX = 0.0 ! ! D99 D(34,31,32,33) 0.1492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009737 0.003209 0.003617 2 6 0 0.010250 0.000236 1.548839 3 1 0 1.053442 -0.009638 1.886206 4 6 0 -0.720867 1.137040 2.212334 5 6 0 -2.116677 1.177802 2.245949 6 6 0 -2.776664 2.254044 2.828122 7 6 0 -2.050470 3.306693 3.380582 8 6 0 -0.660289 3.272410 3.353013 9 6 0 -0.001038 2.190470 2.776005 10 1 0 1.082933 2.164180 2.766094 11 1 0 -0.087064 4.083202 3.786743 12 1 0 -2.566051 4.144516 3.834772 13 1 0 -3.859973 2.270909 2.853097 14 1 0 -2.684584 0.355802 1.828418 15 8 0 -0.613089 -1.251242 1.841950 16 6 0 -0.322881 -2.170247 0.776228 17 8 0 0.222289 -1.375526 -0.289494 18 6 0 -1.626203 -2.825698 0.345299 19 1 0 -2.080557 -3.348422 1.188779 20 1 0 -2.325412 -2.071024 -0.016756 21 1 0 -1.439070 -3.545991 -0.452633 22 6 0 0.733187 -3.176719 1.207157 23 1 0 0.344475 -3.811340 2.005089 24 1 0 1.015693 -3.809070 0.363677 25 1 0 1.621805 -2.658275 1.569211 26 1 0 -1.010623 0.297446 -0.333751 27 6 0 1.020648 0.877944 -0.659878 28 6 0 2.367872 0.510608 -0.693494 29 6 0 3.312579 1.348110 -1.275666 30 6 0 2.924271 2.566570 -1.828127 31 6 0 1.584319 2.938466 -1.800558 32 6 0 0.638658 2.095298 -1.223550 33 1 0 -0.406020 2.385700 -1.213638 34 1 0 1.271949 3.881013 -2.234287 35 1 0 3.661420 3.218017 -2.282317 36 1 0 4.353879 1.048884 -1.300641 37 1 0 2.671892 -0.441114 -0.275963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545354 0.000000 3 H 2.162096 1.096432 0.000000 4 C 2.582578 1.505683 2.137616 0.000000 5 C 3.293466 2.529119 3.404274 1.396810 0.000000 6 C 4.549722 3.805668 4.547656 2.419338 1.390254 7 C 5.146017 4.305172 4.781786 2.800007 2.413287 8 C 4.725394 3.796287 3.982490 2.421698 2.781014 9 C 3.531335 2.510616 2.596949 1.394845 2.404659 10 H 3.673554 2.704628 2.345326 2.148339 3.388362 11 H 5.564563 4.657070 4.654474 3.400050 3.864547 12 H 6.193780 5.388680 5.844196 3.883545 3.395245 13 H 5.299652 4.672865 5.502492 3.398562 2.145365 14 H 3.257150 2.732531 3.756291 2.148001 1.082836 15 O 2.305894 1.428517 2.078669 2.419233 2.885176 16 C 2.327853 2.327853 2.791872 3.627526 4.072741 17 O 1.428517 2.305894 2.700026 3.669015 4.291704 18 C 3.276038 3.480286 4.181518 4.473114 4.458817 19 H 4.114163 3.964168 4.632044 4.797478 4.648184 20 H 3.108891 3.492351 4.391723 4.223160 3.964627 21 H 3.853307 4.322284 4.918189 5.435866 5.482309 22 C 3.480286 3.276038 3.254855 4.661885 5.306851 23 H 4.322284 3.853307 3.869070 5.066001 5.568376 24 H 3.964168 4.114163 4.093313 5.558523 6.182522 25 H 3.492351 3.108891 2.727417 4.506233 5.399047 26 H 1.096432 2.162096 3.046781 2.696558 2.941638 27 C 1.505683 2.582578 2.696558 3.368918 4.286789 28 C 2.529119 3.293466 2.941638 4.286789 5.403393 29 C 3.805668 4.549722 4.116384 5.336607 6.473608 30 C 4.305172 5.146017 4.892149 5.626358 6.628569 31 C 3.796287 4.725394 4.750302 4.966116 5.759473 32 C 2.510616 3.531335 3.778013 3.817311 4.524500 33 H 2.704628 3.673554 4.180515 3.659995 4.044022 34 H 4.657070 5.564563 5.671277 5.592239 6.233992 35 H 5.388680 6.193780 5.881827 6.613379 7.619323 36 H 4.672865 5.299652 4.708434 6.172666 7.379906 37 H 2.732531 3.257150 2.735055 4.493662 5.649011 6 7 8 9 10 6 C 0.000000 7 C 1.393068 0.000000 8 C 2.406580 1.390877 0.000000 9 C 2.776843 2.410734 1.392172 0.000000 10 H 3.861141 3.391334 2.147433 1.084336 0.000000 11 H 3.390977 2.150092 1.083555 2.147423 2.468454 12 H 2.152112 1.083540 2.150486 3.393902 4.287061 13 H 1.083728 2.150672 3.389823 3.860543 4.944824 14 H 2.147373 3.393976 3.863776 3.386052 4.282949 15 O 4.235637 5.020779 4.769587 3.618348 3.923728 16 C 5.459457 6.305878 6.031267 4.808175 4.972237 17 O 5.646860 6.368522 5.970771 4.707812 4.754665 18 C 5.769901 6.855594 6.867770 5.806155 6.172403 19 H 5.878745 7.006815 7.108902 6.125603 6.548616 20 H 5.196457 6.366893 6.533013 5.600228 6.107210 21 H 6.796537 7.875698 7.847295 6.737880 7.023301 22 C 6.666316 7.382896 6.938137 5.639778 5.574748 23 H 6.870791 7.635059 7.280519 6.060974 6.068878 24 H 7.564179 8.314875 7.867173 6.545804 6.438621 25 H 6.712843 7.235158 6.600222 5.253599 4.997898 26 H 4.116384 4.892149 4.750302 3.778013 4.180515 27 C 5.336607 5.626358 4.966116 3.817311 3.659995 28 C 6.473608 6.628569 5.759473 4.524500 4.044022 29 C 7.398693 7.367427 6.396192 5.301478 4.687548 30 C 7.367427 7.240613 6.339676 5.467808 4.965814 31 C 6.396192 6.339676 5.631081 4.900794 4.658885 32 C 5.301478 5.467808 4.900794 4.051508 4.014895 33 H 4.687548 4.965814 4.658885 4.014895 4.254917 34 H 6.683283 6.549433 5.943220 5.438885 5.290279 35 H 8.276155 8.043754 7.101906 6.328987 5.765901 36 H 8.327289 8.247863 7.193222 6.073514 5.336788 37 H 6.825392 7.051034 6.169534 4.835732 4.308881 11 12 13 14 15 11 H 0.000000 12 H 2.480210 0.000000 13 H 4.288467 2.479581 0.000000 14 H 4.947288 4.288806 2.469644 0.000000 15 O 5.702211 6.074504 4.895939 2.621805 0.000000 16 C 6.944382 7.366324 6.045517 3.614647 1.436856 17 O 6.819759 7.433389 6.311674 3.991612 2.292675 18 C 7.870540 7.851345 6.103621 3.666300 2.396931 19 H 8.121113 7.961225 6.124799 3.807265 2.641639 20 H 7.573064 7.316085 5.426169 3.069716 2.656855 21 H 8.832033 8.876701 7.115121 4.688122 3.348616 22 C 7.748131 8.449249 7.313199 4.954375 2.433698 23 H 8.104585 8.666864 7.442462 5.154753 2.738183 24 H 8.673028 9.388126 8.181410 5.760527 3.373531 25 H 7.299671 8.303545 7.482988 5.262779 2.654973 26 H 5.671277 5.881827 4.708434 2.735055 2.700026 27 C 5.592239 6.613379 6.172666 4.493662 3.669015 28 C 6.233992 7.619323 7.379906 5.649011 4.291704 29 C 6.683283 8.276155 8.327289 6.825392 5.646860 30 C 6.549433 8.043754 8.247863 7.051034 6.368522 31 C 5.943220 7.101906 7.193222 6.169534 5.970771 32 C 5.438885 6.328987 6.073514 4.835732 4.707812 33 H 5.290279 5.765901 5.336788 4.308881 4.754665 34 H 6.175808 7.185622 7.403414 6.677338 6.819759 35 H 7.185622 8.778301 9.156464 8.084688 7.433389 36 H 7.403414 9.156464 9.285163 7.733779 6.311674 37 H 6.677338 8.084688 7.733779 5.809934 3.991612 16 17 18 19 20 16 C 0.000000 17 O 1.436856 0.000000 18 C 1.521172 2.433698 0.000000 19 H 2.155857 3.373531 1.091392 0.000000 20 H 2.156107 2.654973 1.090647 1.773419 0.000000 21 H 2.156072 2.738183 1.091116 1.773350 1.775139 22 C 1.521172 2.396931 2.536283 2.819037 3.474989 23 H 2.156072 3.348616 2.758616 2.600275 3.774235 24 H 2.155857 2.641639 2.819037 3.237244 3.785302 25 H 2.156107 2.656855 3.474989 3.785302 4.294261 26 H 2.791872 2.078669 3.254855 4.093313 2.727417 27 C 3.627526 2.419233 4.661885 5.558523 4.506233 28 C 4.072741 2.885176 5.306851 6.182522 5.399047 29 C 5.459457 4.235637 6.666316 7.564179 6.712843 30 C 6.305878 5.020779 7.382896 8.314875 7.235158 31 C 6.031267 4.769587 6.938137 7.867173 6.600222 32 C 4.808175 3.618348 5.639778 6.545804 5.253599 33 H 4.972237 3.923728 5.574748 6.438621 4.997898 34 H 6.944382 5.702211 7.748131 8.673028 7.299671 35 H 7.366324 6.074504 8.449249 9.388126 8.303545 36 H 6.045517 4.895939 7.313199 8.181410 7.482988 37 H 3.614647 2.621805 4.954375 5.760527 5.262779 21 22 23 24 25 21 H 0.000000 22 C 2.758616 0.000000 23 H 3.048252 1.091116 0.000000 24 H 2.600275 1.091392 1.773350 0.000000 25 H 3.774235 1.090647 1.775139 1.773419 0.000000 26 H 3.869070 4.181518 4.918189 4.632044 4.391723 27 C 5.066001 4.473114 5.435866 4.797478 4.223160 28 C 5.568376 4.458817 5.482309 4.648184 3.964627 29 C 6.870791 5.769901 6.796537 5.878745 5.196457 30 C 7.635059 6.855594 7.875698 7.006815 6.366893 31 C 7.280519 6.867770 7.847295 7.108902 6.533013 32 C 6.060974 5.806155 6.737880 6.125603 5.600228 33 H 6.068878 6.172403 7.023301 6.548616 6.107210 34 H 8.104585 7.870540 8.832033 8.121113 7.573064 35 H 8.666864 7.851345 8.876701 7.961225 7.316085 36 H 7.442462 6.103621 7.115121 6.124799 5.426169 37 H 5.154753 3.666300 4.688122 3.807265 3.069716 26 27 28 29 30 26 H 0.000000 27 C 2.137616 0.000000 28 C 3.404274 1.396810 0.000000 29 C 4.547656 2.419338 1.390254 0.000000 30 C 4.781786 2.800007 2.413287 1.393068 0.000000 31 C 3.982490 2.421698 2.781014 2.406580 1.390877 32 C 2.596949 1.394845 2.404659 2.776843 2.410734 33 H 2.345326 2.148339 3.388362 3.861141 3.391334 34 H 4.654474 3.400050 3.864547 3.390977 2.150092 35 H 5.844196 3.883545 3.395245 2.152112 1.083540 36 H 5.502492 3.398562 2.145365 1.083728 2.150672 37 H 3.756291 2.148001 1.082836 2.147373 3.393976 31 32 33 34 35 31 C 0.000000 32 C 1.392172 0.000000 33 H 2.147433 1.084336 0.000000 34 H 1.083555 2.147423 2.468454 0.000000 35 H 2.150486 3.393902 4.287061 2.480210 0.000000 36 H 3.389823 3.860543 4.944824 4.288467 2.479581 37 H 3.863776 3.386052 4.282949 4.947288 4.288806 36 37 36 H 0.000000 37 H 2.469644 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 -0.653783 -0.411822 0.564557 2 6 0 0.653783 0.411822 0.564557 3 1 0 1.498972 -0.271667 0.420810 4 6 0 0.726110 1.519923 -0.452283 5 6 0 -0.000000 2.701696 -0.287199 6 6 0 0.047212 3.699045 -1.254603 7 6 0 0.817255 3.526856 -2.402656 8 6 0 1.544891 2.353844 -2.573320 9 6 0 1.502072 1.359212 -1.600172 10 1 0 2.079120 0.450931 -1.733682 11 1 0 2.152360 2.214158 -3.459639 12 1 0 0.853866 4.305294 -3.155486 13 1 0 -0.516086 4.613807 -1.111868 14 1 0 -0.590118 2.844397 0.609424 15 8 0 0.664508 0.934087 1.894138 16 6 0 -0.000000 0.000000 2.760432 17 8 0 -0.664508 -0.934087 1.894138 18 6 0 -1.010403 0.766335 3.600540 19 1 0 -0.505283 1.537734 4.184434 20 1 0 -1.750840 1.242871 2.956974 21 1 0 -1.521583 0.088009 4.285453 22 6 0 1.010403 -0.766335 3.600540 23 1 0 1.521583 -0.088009 4.285453 24 1 0 0.505283 -1.537734 4.184434 25 1 0 1.750840 -1.242871 2.956974 26 1 0 -1.498972 0.271667 0.420810 27 6 0 -0.726110 -1.519923 -0.452283 28 6 0 -0.000000 -2.701696 -0.287199 29 6 0 -0.047212 -3.699045 -1.254603 30 6 0 -0.817255 -3.526856 -2.402656 31 6 0 -1.544891 -2.353844 -2.573320 32 6 0 -1.502072 -1.359212 -1.600172 33 1 0 -2.079120 -0.450931 -1.733682 34 1 0 -2.152360 -2.214158 -3.459639 35 1 0 -0.853866 -4.305294 -3.155486 36 1 0 0.516086 -4.613807 -1.111868 37 1 0 0.590118 -2.844397 0.609424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080831 0.3555135 0.2171254 ********************************************************************** 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 -10.17883 -10.17883 -10.17816 -10.17816 Alpha occ. eigenvalues -- -10.17795 -10.17795 -10.16214 -10.16214 -1.09634 Alpha occ. eigenvalues -- -1.00399 -0.87297 -0.86578 -0.81989 -0.76698 Alpha occ. eigenvalues -- -0.76437 -0.75498 -0.75440 -0.70390 -0.70256 Alpha occ. eigenvalues -- -0.65581 -0.61853 -0.61615 -0.59936 -0.58716 Alpha occ. eigenvalues -- -0.58331 -0.53129 -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 -0.42376 -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 -0.27197 -0.26440 Alpha occ. eigenvalues -- -0.26217 -0.25930 -0.25163 Alpha virt. eigenvalues -- -0.02700 -0.02385 -0.02028 -0.01941 -0.00008 Alpha virt. eigenvalues -- 0.01052 0.01170 0.01469 0.02938 0.03287 Alpha virt. eigenvalues -- 0.03361 0.03420 0.04740 0.04769 0.05150 Alpha virt. eigenvalues -- 0.05230 0.05519 0.05591 0.06623 0.07071 Alpha virt. eigenvalues -- 0.07267 0.07679 0.07852 0.08625 0.08912 Alpha virt. eigenvalues -- 0.09857 0.09900 0.10443 0.10483 0.10957 Alpha virt. eigenvalues -- 0.11454 0.11747 0.11759 0.12183 0.12283 Alpha virt. eigenvalues -- 0.12654 0.13451 0.13454 0.13869 0.13927 Alpha virt. eigenvalues -- 0.14602 0.14844 0.15639 0.15703 0.16347 Alpha virt. eigenvalues -- 0.16559 0.16998 0.17279 0.17420 0.17534 Alpha virt. eigenvalues -- 0.17831 0.18046 0.18334 0.19219 0.19377 Alpha virt. eigenvalues -- 0.19811 0.19940 0.20146 0.20400 0.20484 Alpha virt. eigenvalues -- 0.20756 0.20838 0.20992 0.21230 0.22066 Alpha virt. eigenvalues -- 0.22161 0.22593 0.22900 0.23026 0.23152 Alpha virt. eigenvalues -- 0.23602 0.23754 0.24087 0.24493 0.24540 Alpha virt. eigenvalues -- 0.24932 0.25018 0.25082 0.25929 0.26225 Alpha virt. eigenvalues -- 0.26455 0.26554 0.27138 0.27157 0.27787 Alpha virt. eigenvalues -- 0.27960 0.28010 0.28968 0.29456 0.29800 Alpha virt. eigenvalues -- 0.30468 0.30567 0.30933 0.32114 0.32199 Alpha virt. eigenvalues -- 0.32845 0.32949 0.33062 0.33821 0.34345 Alpha virt. eigenvalues -- 0.34479 0.35037 0.35434 0.37285 0.37645 Alpha virt. eigenvalues -- 0.37736 0.37800 0.38294 0.38387 0.40079 Alpha virt. eigenvalues -- 0.41638 0.42056 0.44141 0.44280 0.44475 Alpha virt. eigenvalues -- 0.45971 0.45971 0.47776 0.49151 0.49630 Alpha virt. eigenvalues -- 0.49858 0.50591 0.51129 0.51350 0.51586 Alpha virt. eigenvalues -- 0.51765 0.52265 0.52361 0.52899 0.52922 Alpha virt. eigenvalues -- 0.53931 0.54404 0.54949 0.55210 0.55431 Alpha virt. eigenvalues -- 0.55815 0.56266 0.56733 0.57973 0.58493 Alpha virt. eigenvalues -- 0.58602 0.59455 0.59899 0.60492 0.61316 Alpha virt. eigenvalues -- 0.61488 0.62859 0.62871 0.63542 0.63772 Alpha virt. eigenvalues -- 0.64009 0.64613 0.65006 0.65102 0.65183 Alpha virt. eigenvalues -- 0.65458 0.66028 0.66345 0.66660 0.67549 Alpha virt. eigenvalues -- 0.68359 0.68972 0.69180 0.69411 0.69859 Alpha virt. eigenvalues -- 0.70570 0.70793 0.71195 0.72521 0.72664 Alpha virt. eigenvalues -- 0.73050 0.73246 0.73782 0.74334 0.75180 Alpha virt. eigenvalues -- 0.75192 0.75474 0.76818 0.77525 0.77615 Alpha virt. eigenvalues -- 0.77779 0.78897 0.79014 0.79841 0.80721 Alpha virt. eigenvalues -- 0.80827 0.80903 0.81309 0.81392 0.82020 Alpha virt. eigenvalues -- 0.82265 0.82656 0.82913 0.83795 0.84309 Alpha virt. eigenvalues -- 0.84587 0.84958 0.86064 0.86657 0.86939 Alpha virt. eigenvalues -- 0.88755 0.89396 0.89791 0.91955 0.93584 Alpha virt. eigenvalues -- 0.94140 0.95112 0.95765 0.97456 0.99363 Alpha virt. eigenvalues -- 0.99642 1.00791 1.01946 1.02480 1.04164 Alpha virt. eigenvalues -- 1.04306 1.04541 1.05606 1.06151 1.06784 Alpha virt. eigenvalues -- 1.07056 1.09247 1.11195 1.11343 1.12327 Alpha virt. eigenvalues -- 1.12668 1.13065 1.13624 1.17580 1.18931 Alpha virt. eigenvalues -- 1.19123 1.19891 1.20736 1.21326 1.21795 Alpha virt. eigenvalues -- 1.22410 1.22767 1.23952 1.24813 1.25075 Alpha virt. eigenvalues -- 1.25650 1.26225 1.26568 1.28115 1.29367 Alpha virt. eigenvalues -- 1.30312 1.31016 1.31168 1.31497 1.32284 Alpha virt. eigenvalues -- 1.32987 1.33613 1.33884 1.34348 1.35109 Alpha virt. eigenvalues -- 1.35264 1.35608 1.36007 1.37547 1.38108 Alpha virt. eigenvalues -- 1.38860 1.39205 1.40832 1.41586 1.45206 Alpha virt. eigenvalues -- 1.45779 1.45946 1.47695 1.47865 1.48279 Alpha virt. eigenvalues -- 1.49312 1.49877 1.50358 1.51743 1.51998 Alpha virt. eigenvalues -- 1.54399 1.54608 1.54677 1.55663 1.55754 Alpha virt. eigenvalues -- 1.56137 1.57489 1.58034 1.60108 1.61054 Alpha virt. eigenvalues -- 1.62158 1.63680 1.63840 1.66619 1.67823 Alpha virt. eigenvalues -- 1.68036 1.68759 1.69643 1.70355 1.73803 Alpha virt. eigenvalues -- 1.75187 1.77507 1.78813 1.79171 1.80725 Alpha virt. eigenvalues -- 1.83401 1.83641 1.86089 1.87953 1.88421 Alpha virt. eigenvalues -- 1.88438 1.89100 1.91536 1.93505 1.93507 Alpha virt. eigenvalues -- 1.95897 1.96204 1.98617 2.00622 2.02122 Alpha virt. eigenvalues -- 2.02578 2.05049 2.05903 2.10690 2.11791 Alpha virt. eigenvalues -- 2.15567 2.19408 2.19625 2.20617 2.21496 Alpha virt. eigenvalues -- 2.23127 2.24469 2.25638 2.26844 2.29067 Alpha virt. eigenvalues -- 2.31595 2.31674 2.32598 2.34453 2.34861 Alpha virt. eigenvalues -- 2.35415 2.35805 2.36566 2.39833 2.40645 Alpha virt. eigenvalues -- 2.41147 2.41999 2.44732 2.45464 2.45687 Alpha virt. eigenvalues -- 2.47215 2.49847 2.52075 2.54086 2.55861 Alpha virt. eigenvalues -- 2.61240 2.62366 2.63120 2.64077 2.66821 Alpha virt. eigenvalues -- 2.66900 2.67351 2.68396 2.69003 2.69745 Alpha virt. eigenvalues -- 2.70854 2.73567 2.75329 2.75571 2.75784 Alpha virt. eigenvalues -- 2.76769 2.77014 2.77679 2.78543 2.79321 Alpha virt. eigenvalues -- 2.80413 2.80895 2.84277 2.84403 2.84902 Alpha virt. eigenvalues -- 2.84985 2.86907 2.89128 2.89818 2.90885 Alpha virt. eigenvalues -- 2.92012 2.92610 2.94657 2.95493 2.98699 Alpha virt. eigenvalues -- 2.98814 3.01058 3.01792 3.03943 3.07460 Alpha virt. eigenvalues -- 3.07550 3.11614 3.11984 3.12229 3.12932 Alpha virt. eigenvalues -- 3.14902 3.16410 3.17309 3.17789 3.18728 Alpha virt. eigenvalues -- 3.19362 3.22203 3.22270 3.23730 3.24404 Alpha virt. eigenvalues -- 3.26716 3.27861 3.28343 3.28712 3.29408 Alpha virt. eigenvalues -- 3.30574 3.31034 3.31515 3.31801 3.32537 Alpha virt. eigenvalues -- 3.32574 3.33227 3.33530 3.35461 3.36505 Alpha virt. eigenvalues -- 3.38146 3.39483 3.42000 3.43192 3.43667 Alpha virt. eigenvalues -- 3.45706 3.46214 3.47320 3.47875 3.49117 Alpha virt. eigenvalues -- 3.49716 3.50184 3.50699 3.52074 3.52979 Alpha virt. eigenvalues -- 3.53588 3.55278 3.56842 3.57312 3.57319 Alpha virt. eigenvalues -- 3.58194 3.58356 3.58880 3.59577 3.60471 Alpha virt. eigenvalues -- 3.60539 3.61455 3.62590 3.62954 3.63178 Alpha virt. eigenvalues -- 3.64758 3.64981 3.65249 3.67129 3.68955 Alpha virt. eigenvalues -- 3.69463 3.70363 3.71319 3.73249 3.74186 Alpha virt. eigenvalues -- 3.75022 3.75959 3.76642 3.77270 3.77597 Alpha virt. eigenvalues -- 3.77823 3.78387 3.79323 3.80053 3.83334 Alpha virt. eigenvalues -- 3.83969 3.86341 3.87144 3.88442 3.89539 Alpha virt. eigenvalues -- 3.90596 3.90894 3.93070 3.93702 3.94560 Alpha virt. eigenvalues -- 3.95032 3.95562 3.97084 3.97414 3.97844 Alpha virt. eigenvalues -- 3.99723 4.02235 4.07632 4.09184 4.10185 Alpha virt. eigenvalues -- 4.11231 4.15956 4.19579 4.20848 4.20990 Alpha virt. eigenvalues -- 4.24155 4.24450 4.28133 4.30562 4.34264 Alpha virt. eigenvalues -- 4.34302 4.43162 4.43315 4.53541 4.53969 Alpha virt. eigenvalues -- 4.54633 4.58766 4.59628 4.66582 4.68758 Alpha virt. eigenvalues -- 4.83463 4.83537 4.89675 4.91140 5.24018 Alpha virt. eigenvalues -- 5.27214 5.30140 5.30954 5.47508 5.61312 Alpha virt. eigenvalues -- 5.65279 5.85518 7.01796 7.12731 7.13737 Alpha virt. eigenvalues -- 7.14506 7.17069 7.22571 7.24190 7.41349 Alpha virt. eigenvalues -- 7.56886 7.58330 23.68312 23.69783 23.85242 Alpha virt. eigenvalues -- 23.90655 24.00510 24.00757 24.01120 24.03882 Alpha virt. eigenvalues -- 24.05222 24.06513 24.08185 24.11393 24.11430 Alpha virt. eigenvalues -- 24.13427 24.13496 24.19647 24.20675 50.08977 Alpha virt. eigenvalues -- 50.14779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.171944 -2.490169 0.051793 -0.798913 0.614797 0.127749 2 C -2.490169 9.171944 0.430066 0.726181 -0.853759 0.277573 3 H 0.051793 0.430066 0.606626 -0.153449 -0.044859 0.012709 4 C -0.798913 0.726181 -0.153449 8.192651 -0.918882 -0.938008 5 C 0.614797 -0.853759 -0.044859 -0.918882 10.537838 -1.218658 6 C 0.127749 0.277573 0.012709 -0.938008 -1.218658 7.920898 7 C 0.067340 -0.317960 -0.002968 -0.711521 0.396917 0.219898 8 C -0.301248 0.082968 0.018441 0.190637 -1.046280 0.447012 9 C 0.139931 -0.775566 0.058999 0.281151 -1.848870 -0.986577 10 H 0.011319 -0.019930 0.008530 -0.102903 -0.018102 0.000567 11 H -0.000003 0.005475 -0.000066 0.008968 -0.013968 0.024066 12 H -0.000206 -0.002345 -0.000002 -0.003655 0.026443 -0.075529 13 H 0.000850 0.002694 0.000022 0.030139 -0.049016 0.414495 14 H 0.005984 -0.022569 -0.000270 -0.038507 0.415648 -0.049815 15 O 0.149955 0.013146 -0.040012 -0.010287 -0.012314 0.080727 16 C -0.508044 -0.508044 -0.057429 0.041239 -0.197143 -0.084612 17 O 0.013146 0.149955 -0.003886 -0.006421 -0.010366 -0.000352 18 C -0.374178 0.372662 -0.023280 -0.023118 -0.025102 -0.012646 19 H 0.007261 -0.021066 0.000021 -0.000447 0.002495 -0.000337 20 H 0.010518 -0.007842 -0.000038 -0.028133 0.015439 0.006622 21 H -0.009268 0.022868 0.000104 -0.005023 0.001154 0.000464 22 C 0.372662 -0.374178 0.034866 0.056236 0.009007 -0.004914 23 H 0.022868 -0.009268 0.000086 -0.003081 0.003785 0.000893 24 H -0.021066 0.007261 -0.000274 0.001500 -0.000129 -0.000032 25 H -0.007842 0.010518 0.001508 0.014583 -0.001110 -0.000189 26 H 0.430066 0.051793 0.006106 0.025475 -0.059501 0.020025 27 C 0.726181 -0.798913 0.025475 -0.332703 0.440698 0.059515 28 C -0.853759 0.614797 -0.059501 0.440698 -0.169320 0.039951 29 C 0.277573 0.127749 0.020025 0.059515 0.039951 0.047055 30 C -0.317960 0.067340 -0.004020 -0.002860 -0.019007 -0.013672 31 C 0.082968 -0.301248 0.009905 -0.180418 0.204882 0.061098 32 C -0.775566 0.139931 0.022491 -0.417753 -0.042797 -0.131089 33 H -0.019930 0.011319 0.000039 0.000596 -0.003331 -0.003636 34 H 0.005475 -0.000003 -0.000001 0.000644 0.000109 -0.000025 35 H -0.002345 -0.000206 0.000002 -0.000042 -0.000019 0.000008 36 H 0.002694 0.000850 0.000002 -0.000618 -0.000156 -0.000001 37 H -0.022569 0.005984 0.000885 0.002583 -0.001427 -0.000173 7 8 9 10 11 12 1 C 0.067340 -0.301248 0.139931 0.011319 -0.000003 -0.000206 2 C -0.317960 0.082968 -0.775566 -0.019930 0.005475 -0.002345 3 H -0.002968 0.018441 0.058999 0.008530 -0.000066 -0.000002 4 C -0.711521 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-0.000014 0.000123 0.012181 -0.110271 -0.009785 -0.009640 32 C 0.000043 0.003377 0.000109 0.013209 -0.008054 0.076228 33 H 0.000001 0.000001 -0.000245 0.000816 0.000427 0.000707 34 H -0.000000 0.000000 -0.000002 -0.000088 0.000015 -0.000016 35 H 0.000000 -0.000000 0.000001 -0.000004 0.000013 -0.000001 36 H 0.000000 -0.000000 -0.000005 -0.000035 0.000001 -0.000038 37 H -0.000000 0.000003 -0.001106 -0.013221 -0.001377 0.000356 19 20 21 22 23 24 1 C 0.007261 0.010518 -0.009268 0.372662 0.022868 -0.021066 2 C -0.021066 -0.007842 0.022868 -0.374178 -0.009268 0.007261 3 H 0.000021 -0.000038 0.000104 0.034866 0.000086 -0.000274 4 C -0.000447 -0.028133 -0.005023 0.056236 -0.003081 0.001500 5 C 0.002495 0.015439 0.001154 0.009007 0.003785 -0.000129 6 C -0.000337 0.006622 0.000464 -0.004914 0.000893 -0.000032 7 C 0.000165 0.000263 -0.000059 0.008347 -0.000046 0.000003 8 C -0.000357 -0.000285 0.000112 -0.009640 0.000074 -0.000009 9 C -0.001282 -0.004916 -0.000278 0.076228 -0.001459 0.000050 10 H 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0.001508 0.000086 -0.023280 0.000104 0.000021 27 C 0.001500 0.014583 -0.003081 -0.023118 -0.005023 -0.000447 28 C -0.000129 -0.001110 0.003785 -0.025102 0.001154 0.002495 29 C -0.000032 -0.000189 0.000893 -0.012646 0.000464 -0.000337 30 C 0.000003 0.000111 -0.000046 -0.008960 -0.000059 0.000165 31 C -0.000009 -0.000003 0.000074 0.014358 0.000112 -0.000357 32 C 0.000050 0.004107 -0.001459 -0.023612 -0.000278 -0.001282 33 H -0.000001 0.000012 0.000000 -0.000286 0.000000 0.000000 34 H -0.000000 0.000000 -0.000000 0.000011 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 -0.000014 0.000000 0.000000 36 H 0.000000 0.000000 -0.000000 0.000134 -0.000000 -0.000000 37 H -0.000001 -0.000002 -0.000001 0.001568 -0.000018 0.000147 25 26 27 28 29 30 1 C -0.007842 0.430066 0.726181 -0.853759 0.277573 -0.317960 2 C 0.010518 0.051793 -0.798913 0.614797 0.127749 0.067340 3 H 0.001508 0.006106 0.025475 -0.059501 0.020025 -0.004020 4 C 0.014583 0.025475 -0.332703 0.440698 0.059515 -0.002860 5 C -0.001110 -0.059501 0.440698 -0.169320 0.039951 -0.019007 6 C -0.000189 0.020025 0.059515 0.039951 0.047055 -0.013672 7 C 0.000111 -0.004020 -0.002860 -0.019007 -0.013672 0.004664 8 C -0.000003 0.009905 -0.180418 0.204882 0.061098 0.003057 9 C 0.004107 0.022491 -0.417753 -0.042797 -0.131089 0.047169 10 H 0.000012 0.000039 0.000596 -0.003331 -0.003636 -0.000112 11 H 0.000000 -0.000001 0.000644 0.000109 -0.000025 -0.000001 12 H -0.000000 0.000002 -0.000042 -0.000019 0.000008 -0.000005 13 H 0.000000 0.000002 -0.000618 -0.000156 -0.000001 -0.000006 14 H -0.000002 0.000885 0.002583 -0.001427 -0.000173 0.000047 15 O -0.003946 -0.003886 -0.006421 -0.010366 -0.000352 -0.002514 16 C -0.107726 -0.057429 0.041239 -0.197143 -0.084612 0.013237 17 O -0.004851 -0.040012 -0.010287 -0.012314 0.080727 0.004195 18 C -0.014153 0.034866 0.056236 0.009007 -0.004914 0.008347 19 H 0.000003 -0.000274 0.001500 -0.000129 -0.000032 0.000003 20 H -0.000453 0.001508 0.014583 -0.001110 -0.000189 0.000111 21 H 0.000189 0.000086 -0.003081 0.003785 0.000893 -0.000046 22 C 0.485113 -0.023280 -0.023118 -0.025102 -0.012646 -0.008960 23 H -0.025468 0.000104 -0.005023 0.001154 0.000464 -0.000059 24 H -0.026675 0.000021 -0.000447 0.002495 -0.000337 0.000165 25 H 0.546109 -0.000038 -0.028133 0.015439 0.006622 0.000263 26 H -0.000038 0.606626 -0.153449 -0.044859 0.012709 -0.002968 27 C -0.028133 -0.153449 8.192651 -0.918882 -0.938008 -0.711521 28 C 0.015439 -0.044859 -0.918882 10.537838 -1.218658 0.396917 29 C 0.006622 0.012709 -0.938008 -1.218658 7.920898 0.219898 30 C 0.000263 -0.002968 -0.711521 0.396917 0.219898 5.589317 31 C -0.000285 0.018441 0.190637 -1.046280 0.447012 0.148562 32 C -0.004916 0.058999 0.281151 -1.848870 -0.986577 0.377384 33 H -0.000001 0.008530 -0.102903 -0.018102 0.000567 0.023150 34 H 0.000000 -0.000066 0.008968 -0.013968 0.024066 -0.072839 35 H 0.000000 -0.000002 -0.003655 0.026443 -0.075529 0.450667 36 H 0.000001 0.000022 0.030139 -0.049016 0.414495 -0.075269 37 H 0.000365 -0.000270 -0.038507 0.415648 -0.049815 0.018454 31 32 33 34 35 36 1 C 0.082968 -0.775566 -0.019930 0.005475 -0.002345 0.002694 2 C -0.301248 0.139931 0.011319 -0.000003 -0.000206 0.000850 3 H 0.009905 0.022491 0.000039 -0.000001 0.000002 0.000002 4 C -0.180418 -0.417753 0.000596 0.000644 -0.000042 -0.000618 5 C 0.204882 -0.042797 -0.003331 0.000109 -0.000019 -0.000156 6 C 0.061098 -0.131089 -0.003636 -0.000025 0.000008 -0.000001 7 C 0.003057 0.047169 -0.000112 -0.000001 -0.000005 -0.000006 8 C -0.063844 -0.103849 -0.001516 -0.000009 0.000078 -0.000014 9 C -0.103849 0.436589 0.002831 -0.000752 -0.000082 0.000043 10 H -0.001516 0.002831 -0.000041 0.000004 0.000002 0.000001 11 H -0.000009 -0.000752 0.000004 0.000000 -0.000000 -0.000000 12 H 0.000078 -0.000082 0.000002 -0.000000 0.000000 0.000000 13 H -0.000014 0.000043 0.000001 -0.000000 0.000000 0.000000 14 H 0.000123 0.003377 0.000001 0.000000 -0.000000 -0.000000 15 O 0.012181 0.000109 -0.000245 -0.000002 0.000001 -0.000005 16 C -0.110271 0.013209 0.000816 -0.000088 -0.000004 -0.000035 17 O -0.009785 -0.008054 0.000427 0.000015 0.000013 0.000001 18 C -0.009640 0.076228 0.000707 -0.000016 -0.000001 -0.000038 19 H -0.000009 0.000050 -0.000001 -0.000000 -0.000000 0.000000 20 H -0.000003 0.004107 0.000012 0.000000 -0.000000 0.000000 21 H 0.000074 -0.001459 0.000000 -0.000000 0.000000 -0.000000 22 C 0.014358 -0.023612 -0.000286 0.000011 -0.000014 0.000134 23 H 0.000112 -0.000278 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000357 -0.001282 0.000000 0.000000 0.000000 -0.000000 25 H -0.000285 -0.004916 -0.000001 0.000000 0.000000 0.000001 26 H 0.018441 0.058999 0.008530 -0.000066 -0.000002 0.000022 27 C 0.190637 0.281151 -0.102903 0.008968 -0.003655 0.030139 28 C -1.046280 -1.848870 -0.018102 -0.013968 0.026443 -0.049016 29 C 0.447012 -0.986577 0.000567 0.024066 -0.075529 0.414495 30 C 0.148562 0.377384 0.023150 -0.072839 0.450667 -0.075269 31 C 7.062299 -0.543873 -0.061483 0.426926 -0.065812 0.012596 32 C -0.543873 9.526396 0.507183 -0.036588 0.010937 0.005113 33 H -0.061483 0.507183 0.561382 -0.005525 -0.000397 0.000090 34 H 0.426926 -0.036588 -0.005525 0.570186 -0.005283 -0.000383 35 H -0.065812 0.010937 -0.000397 -0.005283 0.571371 -0.005369 36 H 0.012596 0.005113 0.000090 -0.000383 -0.005369 0.571663 37 H -0.001737 0.019301 -0.000380 0.000088 -0.000377 -0.005383 37 1 C -0.022569 2 C 0.005984 3 H 0.000885 4 C 0.002583 5 C -0.001427 6 C -0.000173 7 C 0.000047 8 C 0.000123 9 C 0.003377 10 H 0.000001 11 H 0.000000 12 H -0.000000 13 H -0.000000 14 H 0.000003 15 O -0.001106 16 C -0.013221 17 O -0.001377 18 C 0.000356 19 H -0.000001 20 H -0.000002 21 H -0.000001 22 C 0.001568 23 H -0.000018 24 H 0.000147 25 H 0.000365 26 H -0.000270 27 C -0.038507 28 C 0.415648 29 C -0.049815 30 C 0.018454 31 C -0.001737 32 C 0.019301 33 H -0.000380 34 H 0.000088 35 H -0.000377 36 H -0.005383 37 H 0.544981 Mulliken charges: 1 1 C 0.209989 2 C 0.209989 3 H 0.081352 4 C 0.603946 5 C -0.155052 6 C -0.241057 7 C -0.141127 8 C -0.194876 9 C -0.605203 10 H 0.100231 11 H 0.099056 12 H 0.099621 13 H 0.098450 14 H 0.122453 15 O -0.318047 16 C 0.249350 17 O -0.318047 18 C -0.308171 19 H 0.143952 20 H 0.140849 21 H 0.138960 22 C -0.308171 23 H 0.138960 24 H 0.143952 25 H 0.140849 26 H 0.081352 27 C 0.603946 28 C -0.155052 29 C -0.241057 30 C -0.141127 31 C -0.194876 32 C -0.605203 33 H 0.100231 34 H 0.099056 35 H 0.099621 36 H 0.098450 37 H 0.122453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291341 2 C 0.291341 4 C 0.603946 5 C -0.032599 6 C -0.142607 7 C -0.041506 8 C -0.095820 9 C -0.504972 15 O -0.318047 16 C 0.249350 17 O -0.318047 18 C 0.115589 22 C 0.115589 27 C 0.603946 28 C -0.032599 29 C -0.142607 30 C -0.041506 31 C -0.095820 32 C -0.504972 Electronic spatial extent (au): = 5214.2969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.8188 Tot= 0.8188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6787 YY= -108.5379 ZZ= -103.3774 XY= -7.7081 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1474 YY= -0.0066 ZZ= 5.1540 XY= -7.7081 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 28.7576 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7464 XZZ= 0.0000 YZZ= -0.0000 YYZ= -23.6558 XYZ= -16.0943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.0655 YYYY= -3187.6600 ZZZZ= -2899.4205 XXXY= -353.0530 XXXZ= -0.0000 YYYX= -419.8974 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -748.2974 XXZZ= -613.4851 YYZZ= -993.1713 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -62.1462 N-N= 1.409453286721D+03 E-N=-4.702629406545D+03 KE= 8.058970156483D+02 Symmetry A KE= 4.199195549721D+02 Symmetry B KE= 3.859774606762D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\24-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chlo roform)\\0,1\C,-0.009737361,0.0032092727,0.0036167769\C,0.0102498821,0 .0002356499,1.5488386906\H,1.0534419722,-0.0096375838,1.8862064167\C,- 0.7208668918,1.1370402162,2.2123335203\C,-2.116677153,1.1778017035,2.2 459492578\C,-2.7766640298,2.2540440635,2.8281215172\C,-2.0504700208,3. 3066926783,3.3805822217\C,-0.660288634,3.2724099745,3.3530129995\C,-0. 0010384653,2.1904697937,2.7760054876\H,1.0829330385,2.1641799134,2.766 0937268\H,-0.0870637223,4.083201997,3.7867428134\H,-2.5660509808,4.144 5155439,3.8347724397\H,-3.8599730677,2.2709089234,2.8530965602\H,-2.68 45842728,0.3558017308,1.8284184101\O,-0.6130894397,-1.2512415241,1.841 9497031\C,-0.3228809164,-2.1702471507,0.7762277356\O,0.222289214,-1.37 55259074,-0.2894942333\C,-1.6262029107,-2.8256984871,0.3452986737\H,-2 .0805565207,-3.3484222795,1.1887785985\H,-2.3254118032,-2.0710235859,- 0.0167558966\H,-1.4390697681,-3.5459908317,-0.4526331609\C,0.733186582 1,-3.176719263,1.207156799\H,0.3444748031,-3.8113396422,2.0050886348\H ,1.0156926779,-3.8090701731,0.3636768752\H,1.6218051619,-2.6582751463, 1.5692113682\H,-1.0106229652,0.2974459541,-0.3337509495\C,1.0206484437 ,0.877944347,-0.6598780546\C,2.3678721586,0.510607926,-0.6934937918\C, 3.3125785177,1.3481102772,-1.2756660529\C,2.9242711681,2.5665700611,-1 .8281267593\C,1.5843185712,2.9384660549,-1.8005575374\C,0.6386583282,2 .0952981936,-1.2235500238\H,-0.4060195613,2.3857004768,-1.2136382633\H ,1.2719486631,3.8810134238,-2.2342873528\H,3.6614198415,3.2180166917,- 2.2823169787\H,4.3538789271,1.048884021,-1.3006410956\H,2.6718918564,- 0.4411139209,-0.2759629426\\Version=ES64L-G16RevC.01\State=1-A\HF=-809 .3384907\RMSD=9.462e-09\RMSF=2.725e-06\Dipole=0.0474029,0.318619,0.\Qu adrupole=4.0900889,3.8375673,-7.9276562,-0.0384196,0.5877903,-0.087449 2\PG=C02 [C2(C1),X(C16H18O2)]\\@ The archive entry for this job was punched. BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 8 hours 2 minutes 32.8 seconds. Elapsed time: 0 days 0 hours 40 minutes 29.7 seconds. File lengths (MBytes): RWF= 387 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 08:39:11 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-13362/632539/Gau-11496.chk" ------------------------------------------------------- C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chloroform) ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.009737361,0.0032092727,0.0036167769 C,0,0.0102498821,0.0002356499,1.5488386906 H,0,1.0534419722,-0.0096375838,1.8862064167 C,0,-0.7208668918,1.1370402162,2.2123335203 C,0,-2.116677153,1.1778017035,2.2459492578 C,0,-2.7766640298,2.2540440635,2.8281215172 C,0,-2.0504700208,3.3066926783,3.3805822217 C,0,-0.660288634,3.2724099745,3.3530129995 C,0,-0.0010384653,2.1904697937,2.7760054876 H,0,1.0829330385,2.1641799134,2.7660937268 H,0,-0.0870637223,4.083201997,3.7867428134 H,0,-2.5660509808,4.1445155439,3.8347724397 H,0,-3.8599730677,2.2709089234,2.8530965602 H,0,-2.6845842728,0.3558017308,1.8284184101 O,0,-0.6130894397,-1.2512415241,1.8419497031 C,0,-0.3228809164,-2.1702471507,0.7762277356 O,0,0.222289214,-1.3755259074,-0.2894942333 C,0,-1.6262029107,-2.8256984871,0.3452986737 H,0,-2.0805565207,-3.3484222795,1.1887785985 H,0,-2.3254118032,-2.0710235859,-0.0167558966 H,0,-1.4390697681,-3.5459908317,-0.4526331609 C,0,0.7331865821,-3.176719263,1.207156799 H,0,0.3444748031,-3.8113396422,2.0050886348 H,0,1.0156926779,-3.8090701731,0.3636768752 H,0,1.6218051619,-2.6582751463,1.5692113682 H,0,-1.0106229652,0.2974459541,-0.3337509495 C,0,1.0206484437,0.877944347,-0.6598780546 C,0,2.3678721586,0.510607926,-0.6934937918 C,0,3.3125785177,1.3481102772,-1.2756660529 C,0,2.9242711681,2.5665700611,-1.8281267593 C,0,1.5843185712,2.9384660549,-1.8005575374 C,0,0.6386583282,2.0952981936,-1.2235500238 H,0,-0.4060195613,2.3857004768,-1.2136382633 H,0,1.2719486631,3.8810134238,-2.2342873528 H,0,3.6614198415,3.2180166917,-2.2823169787 H,0,4.3538789271,1.048884021,-1.3006410956 H,0,2.6718918564,-0.4411139209,-0.2759629426 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) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.5057 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5057 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.4285 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3948 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3903 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3909 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3922 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(9,10) 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) 1.0914 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0906 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0911 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0911 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.0906 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.3968 calculate D2E/DX2 analytically ! ! R30 R(27,32) 1.3948 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.3903 calculate D2E/DX2 analytically ! ! R32 R(28,37) 1.0828 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.3931 calculate D2E/DX2 analytically ! ! R34 R(29,36) 1.0837 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.3909 calculate D2E/DX2 analytically ! ! R36 R(30,35) 1.0835 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.3922 calculate D2E/DX2 analytically ! ! R38 R(31,34) 1.0836 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 101.6077 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.6625 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 115.6511 calculate D2E/DX2 analytically ! ! A4 A(17,1,26) 110.1294 calculate D2E/DX2 analytically ! ! A5 A(17,1,27) 111.0474 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 109.4633 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.6625 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.6511 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 101.6077 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.4633 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 110.1294 calculate D2E/DX2 analytically ! ! A12 A(4,2,15) 111.0474 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 121.1889 calculate D2E/DX2 analytically ! ! A14 A(2,4,9) 119.8477 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.9424 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.4677 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.5152 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 120.0099 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2358 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.7514 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.0126 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.6397 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.1632 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.196 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.0447 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.1576 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.7962 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.667 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.5963 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.7365 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 108.6634 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 105.8428 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 108.2195 calculate D2E/DX2 analytically ! ! A34 A(15,16,22) 110.6885 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 110.6885 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 108.2195 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 112.9533 calculate D2E/DX2 analytically ! ! A38 A(1,17,16) 108.6634 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 110.1282 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 110.1923 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 110.1616 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 108.728 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 108.6874 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 108.9034 calculate D2E/DX2 analytically ! ! A45 A(16,22,23) 110.1616 calculate D2E/DX2 analytically ! ! A46 A(16,22,24) 110.1282 calculate D2E/DX2 analytically ! ! A47 A(16,22,25) 110.1923 calculate D2E/DX2 analytically ! ! A48 A(23,22,24) 108.6874 calculate D2E/DX2 analytically ! ! A49 A(23,22,25) 108.9034 calculate D2E/DX2 analytically ! ! A50 A(24,22,25) 108.728 calculate D2E/DX2 analytically ! ! A51 A(1,27,28) 121.1889 calculate D2E/DX2 analytically ! ! A52 A(1,27,32) 119.8477 calculate D2E/DX2 analytically ! ! A53 A(28,27,32) 118.9424 calculate D2E/DX2 analytically ! ! A54 A(27,28,29) 120.4677 calculate D2E/DX2 analytically ! ! A55 A(27,28,37) 119.5152 calculate D2E/DX2 analytically ! ! A56 A(29,28,37) 120.0099 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 120.2358 calculate D2E/DX2 analytically ! ! A58 A(28,29,36) 119.7514 calculate D2E/DX2 analytically ! ! A59 A(30,29,36) 120.0126 calculate D2E/DX2 analytically ! ! A60 A(29,30,31) 119.6397 calculate D2E/DX2 analytically ! ! A61 A(29,30,35) 120.1632 calculate D2E/DX2 analytically ! ! A62 A(31,30,35) 120.196 calculate D2E/DX2 analytically ! ! A63 A(30,31,32) 120.0447 calculate D2E/DX2 analytically ! ! A64 A(30,31,34) 120.1576 calculate D2E/DX2 analytically ! ! A65 A(32,31,34) 119.7962 calculate D2E/DX2 analytically ! ! A66 A(27,32,31) 120.667 calculate D2E/DX2 analytically ! ! A67 A(27,32,33) 119.5963 calculate D2E/DX2 analytically ! ! A68 A(31,32,33) 119.7365 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 79.7914 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,4) -156.681 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,15) -36.3255 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -164.0918 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,4) -40.5642 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,15) 79.7914 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -40.5642 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,4) 82.9634 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,15) -156.681 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,16) 30.1869 calculate D2E/DX2 analytically ! ! D11 D(26,1,17,16) -84.8508 calculate D2E/DX2 analytically ! ! D12 D(27,1,17,16) 153.7301 calculate D2E/DX2 analytically ! ! D13 D(2,1,27,28) 73.9587 calculate D2E/DX2 analytically ! ! D14 D(2,1,27,32) -104.3551 calculate D2E/DX2 analytically ! ! D15 D(17,1,27,28) -41.126 calculate D2E/DX2 analytically ! ! D16 D(17,1,27,32) 140.5601 calculate D2E/DX2 analytically ! ! D17 D(26,1,27,28) -162.9347 calculate D2E/DX2 analytically ! ! D18 D(26,1,27,32) 18.7515 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 73.9587 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) -104.3551 calculate D2E/DX2 analytically ! ! D21 D(3,2,4,5) -162.9347 calculate D2E/DX2 analytically ! ! D22 D(3,2,4,9) 18.7515 calculate D2E/DX2 analytically ! ! D23 D(15,2,4,5) -41.126 calculate D2E/DX2 analytically ! ! D24 D(15,2,4,9) 140.5601 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) 30.1869 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,16) -84.8508 calculate D2E/DX2 analytically ! ! D27 D(4,2,15,16) 153.7301 calculate D2E/DX2 analytically ! ! D28 D(2,4,5,6) -178.1068 calculate D2E/DX2 analytically ! ! D29 D(2,4,5,14) 2.8616 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) 0.2219 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,14) -178.8096 calculate D2E/DX2 analytically ! ! D32 D(2,4,9,8) 177.7828 calculate D2E/DX2 analytically ! ! D33 D(2,4,9,10) -2.3589 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,8) -0.5689 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) 179.2895 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.2255 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -179.6351 calculate D2E/DX2 analytically ! ! D38 D(14,5,6,7) 179.2523 calculate D2E/DX2 analytically ! ! D39 D(14,5,6,13) -0.6083 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -0.3301 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,12) -179.948 calculate D2E/DX2 analytically ! ! D42 D(13,6,7,8) 179.5302 calculate D2E/DX2 analytically ! ! D43 D(13,6,7,12) -0.0878 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) -0.0146 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,11) -179.5516 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) 179.6032 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,11) 0.0662 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 0.4687 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) -179.3895 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,4) -179.9926 calculate D2E/DX2 analytically ! ! D51 D(11,8,9,10) 0.1492 calculate D2E/DX2 analytically ! ! D52 D(2,15,16,17) -12.5467 calculate D2E/DX2 analytically ! ! D53 D(2,15,16,18) -131.2341 calculate D2E/DX2 analytically ! ! D54 D(2,15,16,22) 104.4907 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,1) -12.5467 calculate D2E/DX2 analytically ! ! D56 D(18,16,17,1) 104.4907 calculate D2E/DX2 analytically ! ! D57 D(22,16,17,1) -131.2341 calculate D2E/DX2 analytically ! ! D58 D(15,16,18,19) -59.0579 calculate D2E/DX2 analytically ! ! D59 D(15,16,18,20) 60.8857 calculate D2E/DX2 analytically ! ! D60 D(15,16,18,21) -178.9317 calculate D2E/DX2 analytically ! ! D61 D(17,16,18,19) -174.6222 calculate D2E/DX2 analytically ! ! D62 D(17,16,18,20) -54.6786 calculate D2E/DX2 analytically ! ! D63 D(17,16,18,21) 65.504 calculate D2E/DX2 analytically ! ! D64 D(22,16,18,19) 63.852 calculate D2E/DX2 analytically ! ! D65 D(22,16,18,20) -176.2044 calculate D2E/DX2 analytically ! ! D66 D(22,16,18,21) -56.0218 calculate D2E/DX2 analytically ! ! D67 D(15,16,22,23) 65.504 calculate D2E/DX2 analytically ! ! D68 D(15,16,22,24) -174.6222 calculate D2E/DX2 analytically ! ! D69 D(15,16,22,25) -54.6786 calculate D2E/DX2 analytically ! ! D70 D(17,16,22,23) -178.9317 calculate D2E/DX2 analytically ! ! D71 D(17,16,22,24) -59.0579 calculate D2E/DX2 analytically ! ! D72 D(17,16,22,25) 60.8857 calculate D2E/DX2 analytically ! ! D73 D(18,16,22,23) -56.0218 calculate D2E/DX2 analytically ! ! D74 D(18,16,22,24) 63.852 calculate D2E/DX2 analytically ! ! D75 D(18,16,22,25) -176.2044 calculate D2E/DX2 analytically ! ! D76 D(1,27,28,29) -178.1068 calculate D2E/DX2 analytically ! ! D77 D(1,27,28,37) 2.8616 calculate D2E/DX2 analytically ! ! D78 D(32,27,28,29) 0.2219 calculate D2E/DX2 analytically ! ! D79 D(32,27,28,37) -178.8096 calculate D2E/DX2 analytically ! ! D80 D(1,27,32,31) 177.7828 calculate D2E/DX2 analytically ! ! D81 D(1,27,32,33) -2.3589 calculate D2E/DX2 analytically ! ! D82 D(28,27,32,31) -0.5689 calculate D2E/DX2 analytically ! ! D83 D(28,27,32,33) 179.2895 calculate D2E/DX2 analytically ! ! D84 D(27,28,29,30) 0.2255 calculate D2E/DX2 analytically ! ! D85 D(27,28,29,36) -179.6351 calculate D2E/DX2 analytically ! ! D86 D(37,28,29,30) 179.2523 calculate D2E/DX2 analytically ! ! D87 D(37,28,29,36) -0.6083 calculate D2E/DX2 analytically ! ! D88 D(28,29,30,31) -0.3301 calculate D2E/DX2 analytically ! ! D89 D(28,29,30,35) -179.948 calculate D2E/DX2 analytically ! ! D90 D(36,29,30,31) 179.5302 calculate D2E/DX2 analytically ! ! D91 D(36,29,30,35) -0.0878 calculate D2E/DX2 analytically ! ! D92 D(29,30,31,32) -0.0146 calculate D2E/DX2 analytically ! ! D93 D(29,30,31,34) -179.5516 calculate D2E/DX2 analytically ! ! D94 D(35,30,31,32) 179.6032 calculate D2E/DX2 analytically ! ! D95 D(35,30,31,34) 0.0662 calculate D2E/DX2 analytically ! ! D96 D(30,31,32,27) 0.4687 calculate D2E/DX2 analytically ! ! D97 D(30,31,32,33) -179.3895 calculate D2E/DX2 analytically ! ! D98 D(34,31,32,27) -179.9926 calculate D2E/DX2 analytically ! ! D99 D(34,31,32,33) 0.1492 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 -0.009737 0.003209 0.003617 2 6 0 0.010250 0.000236 1.548839 3 1 0 1.053442 -0.009638 1.886206 4 6 0 -0.720867 1.137040 2.212334 5 6 0 -2.116677 1.177802 2.245949 6 6 0 -2.776664 2.254044 2.828122 7 6 0 -2.050470 3.306693 3.380582 8 6 0 -0.660289 3.272410 3.353013 9 6 0 -0.001038 2.190470 2.776005 10 1 0 1.082933 2.164180 2.766094 11 1 0 -0.087064 4.083202 3.786743 12 1 0 -2.566051 4.144516 3.834772 13 1 0 -3.859973 2.270909 2.853097 14 1 0 -2.684584 0.355802 1.828418 15 8 0 -0.613089 -1.251242 1.841950 16 6 0 -0.322881 -2.170247 0.776228 17 8 0 0.222289 -1.375526 -0.289494 18 6 0 -1.626203 -2.825698 0.345299 19 1 0 -2.080557 -3.348422 1.188779 20 1 0 -2.325412 -2.071024 -0.016756 21 1 0 -1.439070 -3.545991 -0.452633 22 6 0 0.733187 -3.176719 1.207157 23 1 0 0.344475 -3.811340 2.005089 24 1 0 1.015693 -3.809070 0.363677 25 1 0 1.621805 -2.658275 1.569211 26 1 0 -1.010623 0.297446 -0.333751 27 6 0 1.020648 0.877944 -0.659878 28 6 0 2.367872 0.510608 -0.693494 29 6 0 3.312579 1.348110 -1.275666 30 6 0 2.924271 2.566570 -1.828127 31 6 0 1.584319 2.938466 -1.800558 32 6 0 0.638658 2.095298 -1.223550 33 1 0 -0.406020 2.385700 -1.213638 34 1 0 1.271949 3.881013 -2.234287 35 1 0 3.661420 3.218017 -2.282317 36 1 0 4.353879 1.048884 -1.300641 37 1 0 2.671892 -0.441114 -0.275963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545354 0.000000 3 H 2.162096 1.096432 0.000000 4 C 2.582578 1.505683 2.137616 0.000000 5 C 3.293466 2.529119 3.404274 1.396810 0.000000 6 C 4.549722 3.805668 4.547656 2.419338 1.390254 7 C 5.146017 4.305172 4.781786 2.800007 2.413287 8 C 4.725394 3.796287 3.982490 2.421698 2.781014 9 C 3.531335 2.510616 2.596949 1.394845 2.404659 10 H 3.673554 2.704628 2.345326 2.148339 3.388362 11 H 5.564563 4.657070 4.654474 3.400050 3.864547 12 H 6.193780 5.388680 5.844196 3.883545 3.395245 13 H 5.299652 4.672865 5.502492 3.398562 2.145365 14 H 3.257150 2.732531 3.756291 2.148001 1.082836 15 O 2.305894 1.428517 2.078669 2.419233 2.885176 16 C 2.327853 2.327853 2.791872 3.627526 4.072741 17 O 1.428517 2.305894 2.700026 3.669015 4.291704 18 C 3.276038 3.480286 4.181518 4.473114 4.458817 19 H 4.114163 3.964168 4.632044 4.797478 4.648184 20 H 3.108891 3.492351 4.391723 4.223160 3.964627 21 H 3.853307 4.322284 4.918189 5.435866 5.482309 22 C 3.480286 3.276038 3.254855 4.661885 5.306851 23 H 4.322284 3.853307 3.869070 5.066001 5.568376 24 H 3.964168 4.114163 4.093313 5.558523 6.182522 25 H 3.492351 3.108891 2.727417 4.506233 5.399047 26 H 1.096432 2.162096 3.046781 2.696558 2.941638 27 C 1.505683 2.582578 2.696558 3.368918 4.286789 28 C 2.529119 3.293466 2.941638 4.286789 5.403393 29 C 3.805668 4.549722 4.116384 5.336607 6.473608 30 C 4.305172 5.146017 4.892149 5.626358 6.628569 31 C 3.796287 4.725394 4.750302 4.966116 5.759473 32 C 2.510616 3.531335 3.778013 3.817311 4.524500 33 H 2.704628 3.673554 4.180515 3.659995 4.044022 34 H 4.657070 5.564563 5.671277 5.592239 6.233992 35 H 5.388680 6.193780 5.881827 6.613379 7.619323 36 H 4.672865 5.299652 4.708434 6.172666 7.379906 37 H 2.732531 3.257150 2.735055 4.493662 5.649011 6 7 8 9 10 6 C 0.000000 7 C 1.393068 0.000000 8 C 2.406580 1.390877 0.000000 9 C 2.776843 2.410734 1.392172 0.000000 10 H 3.861141 3.391334 2.147433 1.084336 0.000000 11 H 3.390977 2.150092 1.083555 2.147423 2.468454 12 H 2.152112 1.083540 2.150486 3.393902 4.287061 13 H 1.083728 2.150672 3.389823 3.860543 4.944824 14 H 2.147373 3.393976 3.863776 3.386052 4.282949 15 O 4.235637 5.020779 4.769587 3.618348 3.923728 16 C 5.459457 6.305878 6.031267 4.808175 4.972237 17 O 5.646860 6.368522 5.970771 4.707812 4.754665 18 C 5.769901 6.855594 6.867770 5.806155 6.172403 19 H 5.878745 7.006815 7.108902 6.125603 6.548616 20 H 5.196457 6.366893 6.533013 5.600228 6.107210 21 H 6.796537 7.875698 7.847295 6.737880 7.023301 22 C 6.666316 7.382896 6.938137 5.639778 5.574748 23 H 6.870791 7.635059 7.280519 6.060974 6.068878 24 H 7.564179 8.314875 7.867173 6.545804 6.438621 25 H 6.712843 7.235158 6.600222 5.253599 4.997898 26 H 4.116384 4.892149 4.750302 3.778013 4.180515 27 C 5.336607 5.626358 4.966116 3.817311 3.659995 28 C 6.473608 6.628569 5.759473 4.524500 4.044022 29 C 7.398693 7.367427 6.396192 5.301478 4.687548 30 C 7.367427 7.240613 6.339676 5.467808 4.965814 31 C 6.396192 6.339676 5.631081 4.900794 4.658885 32 C 5.301478 5.467808 4.900794 4.051508 4.014895 33 H 4.687548 4.965814 4.658885 4.014895 4.254917 34 H 6.683283 6.549433 5.943220 5.438885 5.290279 35 H 8.276155 8.043754 7.101906 6.328987 5.765901 36 H 8.327289 8.247863 7.193222 6.073514 5.336788 37 H 6.825392 7.051034 6.169534 4.835732 4.308881 11 12 13 14 15 11 H 0.000000 12 H 2.480210 0.000000 13 H 4.288467 2.479581 0.000000 14 H 4.947288 4.288806 2.469644 0.000000 15 O 5.702211 6.074504 4.895939 2.621805 0.000000 16 C 6.944382 7.366324 6.045517 3.614647 1.436856 17 O 6.819759 7.433389 6.311674 3.991612 2.292675 18 C 7.870540 7.851345 6.103621 3.666300 2.396931 19 H 8.121113 7.961225 6.124799 3.807265 2.641639 20 H 7.573064 7.316085 5.426169 3.069716 2.656855 21 H 8.832033 8.876701 7.115121 4.688122 3.348616 22 C 7.748131 8.449249 7.313199 4.954375 2.433698 23 H 8.104585 8.666864 7.442462 5.154753 2.738183 24 H 8.673028 9.388126 8.181410 5.760527 3.373531 25 H 7.299671 8.303545 7.482988 5.262779 2.654973 26 H 5.671277 5.881827 4.708434 2.735055 2.700026 27 C 5.592239 6.613379 6.172666 4.493662 3.669015 28 C 6.233992 7.619323 7.379906 5.649011 4.291704 29 C 6.683283 8.276155 8.327289 6.825392 5.646860 30 C 6.549433 8.043754 8.247863 7.051034 6.368522 31 C 5.943220 7.101906 7.193222 6.169534 5.970771 32 C 5.438885 6.328987 6.073514 4.835732 4.707812 33 H 5.290279 5.765901 5.336788 4.308881 4.754665 34 H 6.175808 7.185622 7.403414 6.677338 6.819759 35 H 7.185622 8.778301 9.156464 8.084688 7.433389 36 H 7.403414 9.156464 9.285163 7.733779 6.311674 37 H 6.677338 8.084688 7.733779 5.809934 3.991612 16 17 18 19 20 16 C 0.000000 17 O 1.436856 0.000000 18 C 1.521172 2.433698 0.000000 19 H 2.155857 3.373531 1.091392 0.000000 20 H 2.156107 2.654973 1.090647 1.773419 0.000000 21 H 2.156072 2.738183 1.091116 1.773350 1.775139 22 C 1.521172 2.396931 2.536283 2.819037 3.474989 23 H 2.156072 3.348616 2.758616 2.600275 3.774235 24 H 2.155857 2.641639 2.819037 3.237244 3.785302 25 H 2.156107 2.656855 3.474989 3.785302 4.294261 26 H 2.791872 2.078669 3.254855 4.093313 2.727417 27 C 3.627526 2.419233 4.661885 5.558523 4.506233 28 C 4.072741 2.885176 5.306851 6.182522 5.399047 29 C 5.459457 4.235637 6.666316 7.564179 6.712843 30 C 6.305878 5.020779 7.382896 8.314875 7.235158 31 C 6.031267 4.769587 6.938137 7.867173 6.600222 32 C 4.808175 3.618348 5.639778 6.545804 5.253599 33 H 4.972237 3.923728 5.574748 6.438621 4.997898 34 H 6.944382 5.702211 7.748131 8.673028 7.299671 35 H 7.366324 6.074504 8.449249 9.388126 8.303545 36 H 6.045517 4.895939 7.313199 8.181410 7.482988 37 H 3.614647 2.621805 4.954375 5.760527 5.262779 21 22 23 24 25 21 H 0.000000 22 C 2.758616 0.000000 23 H 3.048252 1.091116 0.000000 24 H 2.600275 1.091392 1.773350 0.000000 25 H 3.774235 1.090647 1.775139 1.773419 0.000000 26 H 3.869070 4.181518 4.918189 4.632044 4.391723 27 C 5.066001 4.473114 5.435866 4.797478 4.223160 28 C 5.568376 4.458817 5.482309 4.648184 3.964627 29 C 6.870791 5.769901 6.796537 5.878745 5.196457 30 C 7.635059 6.855594 7.875698 7.006815 6.366893 31 C 7.280519 6.867770 7.847295 7.108902 6.533013 32 C 6.060974 5.806155 6.737880 6.125603 5.600228 33 H 6.068878 6.172403 7.023301 6.548616 6.107210 34 H 8.104585 7.870540 8.832033 8.121113 7.573064 35 H 8.666864 7.851345 8.876701 7.961225 7.316085 36 H 7.442462 6.103621 7.115121 6.124799 5.426169 37 H 5.154753 3.666300 4.688122 3.807265 3.069716 26 27 28 29 30 26 H 0.000000 27 C 2.137616 0.000000 28 C 3.404274 1.396810 0.000000 29 C 4.547656 2.419338 1.390254 0.000000 30 C 4.781786 2.800007 2.413287 1.393068 0.000000 31 C 3.982490 2.421698 2.781014 2.406580 1.390877 32 C 2.596949 1.394845 2.404659 2.776843 2.410734 33 H 2.345326 2.148339 3.388362 3.861141 3.391334 34 H 4.654474 3.400050 3.864547 3.390977 2.150092 35 H 5.844196 3.883545 3.395245 2.152112 1.083540 36 H 5.502492 3.398562 2.145365 1.083728 2.150672 37 H 3.756291 2.148001 1.082836 2.147373 3.393976 31 32 33 34 35 31 C 0.000000 32 C 1.392172 0.000000 33 H 2.147433 1.084336 0.000000 34 H 1.083555 2.147423 2.468454 0.000000 35 H 2.150486 3.393902 4.287061 2.480210 0.000000 36 H 3.389823 3.860543 4.944824 4.288467 2.479581 37 H 3.863776 3.386052 4.282949 4.947288 4.288806 36 37 36 H 0.000000 37 H 2.469644 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 -0.653783 -0.411822 0.564557 2 6 0 0.653783 0.411822 0.564557 3 1 0 1.498972 -0.271667 0.420810 4 6 0 0.726110 1.519923 -0.452283 5 6 0 0.000000 2.701696 -0.287199 6 6 0 0.047212 3.699045 -1.254603 7 6 0 0.817255 3.526856 -2.402656 8 6 0 1.544891 2.353844 -2.573320 9 6 0 1.502072 1.359212 -1.600172 10 1 0 2.079120 0.450931 -1.733682 11 1 0 2.152360 2.214158 -3.459639 12 1 0 0.853866 4.305294 -3.155486 13 1 0 -0.516086 4.613807 -1.111868 14 1 0 -0.590118 2.844397 0.609424 15 8 0 0.664508 0.934087 1.894138 16 6 0 -0.000000 -0.000000 2.760432 17 8 0 -0.664508 -0.934087 1.894138 18 6 0 -1.010403 0.766335 3.600540 19 1 0 -0.505283 1.537734 4.184434 20 1 0 -1.750840 1.242871 2.956974 21 1 0 -1.521583 0.088009 4.285453 22 6 0 1.010403 -0.766335 3.600540 23 1 0 1.521583 -0.088009 4.285453 24 1 0 0.505283 -1.537734 4.184434 25 1 0 1.750840 -1.242871 2.956974 26 1 0 -1.498972 0.271667 0.420810 27 6 0 -0.726110 -1.519923 -0.452283 28 6 0 -0.000000 -2.701696 -0.287199 29 6 0 -0.047212 -3.699045 -1.254603 30 6 0 -0.817255 -3.526856 -2.402656 31 6 0 -1.544891 -2.353844 -2.573320 32 6 0 -1.502072 -1.359212 -1.600172 33 1 0 -2.079120 -0.450931 -1.733682 34 1 0 -2.152360 -2.214158 -3.459639 35 1 0 -0.853866 -4.305294 -3.155486 36 1 0 0.516086 -4.613807 -1.111868 37 1 0 0.590118 -2.844397 0.609424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080831 0.3555135 0.2171254 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 1409.4532867213 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= 8.16D-07 NBFU= 311 308 Initial guess from the checkpoint file: "/scratch/webmo-13362/632539/Gau-11496.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= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2699 320. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2613 108. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490699 A.U. after 1 cycles NFock= 1 Conv=0.46D-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 0.14400080D+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= 2.78D+00 1.51D-01. 60 vectors produced by pass 3 Test12= 6.24D-14 1.67D-09 XBig12= 5.20D-02 1.97D-02. 60 vectors produced by pass 4 Test12= 6.24D-14 1.67D-09 XBig12= 7.06D-04 2.97D-03. 60 vectors produced by pass 5 Test12= 6.24D-14 1.67D-09 XBig12= 5.03D-06 2.28D-04. 36 vectors produced by pass 6 Test12= 6.24D-14 1.67D-09 XBig12= 1.94D-08 8.00D-06. 6 vectors produced by pass 7 Test12= 6.24D-14 1.67D-09 XBig12= 5.28D-11 6.93D-07. 3 vectors produced by pass 8 Test12= 6.24D-14 1.67D-09 XBig12= 1.29D-13 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 60 vectors. Isotropic polarizability for W= 0.000000 250.01 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 -10.17883 -10.17883 -10.17816 -10.17816 Alpha occ. eigenvalues -- -10.17795 -10.17794 -10.16214 -10.16214 -1.09634 Alpha occ. eigenvalues -- -1.00399 -0.87297 -0.86578 -0.81989 -0.76698 Alpha occ. eigenvalues -- -0.76437 -0.75498 -0.75440 -0.70390 -0.70256 Alpha occ. eigenvalues -- -0.65581 -0.61853 -0.61615 -0.59936 -0.58716 Alpha occ. eigenvalues -- -0.58331 -0.53129 -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 -0.42376 -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 -0.27197 -0.26440 Alpha occ. eigenvalues -- -0.26217 -0.25930 -0.25163 Alpha virt. eigenvalues -- -0.02700 -0.02385 -0.02028 -0.01941 -0.00008 Alpha virt. eigenvalues -- 0.01052 0.01170 0.01469 0.02938 0.03287 Alpha virt. eigenvalues -- 0.03361 0.03420 0.04740 0.04769 0.05150 Alpha virt. eigenvalues -- 0.05230 0.05519 0.05591 0.06623 0.07071 Alpha virt. eigenvalues -- 0.07267 0.07679 0.07852 0.08625 0.08912 Alpha virt. eigenvalues -- 0.09857 0.09900 0.10443 0.10483 0.10957 Alpha virt. eigenvalues -- 0.11454 0.11747 0.11759 0.12183 0.12283 Alpha virt. eigenvalues -- 0.12654 0.13451 0.13454 0.13869 0.13927 Alpha virt. eigenvalues -- 0.14602 0.14844 0.15639 0.15703 0.16347 Alpha virt. eigenvalues -- 0.16559 0.16998 0.17279 0.17420 0.17534 Alpha virt. eigenvalues -- 0.17831 0.18046 0.18334 0.19219 0.19377 Alpha virt. eigenvalues -- 0.19811 0.19940 0.20146 0.20400 0.20484 Alpha virt. eigenvalues -- 0.20756 0.20838 0.20992 0.21230 0.22066 Alpha virt. eigenvalues -- 0.22161 0.22593 0.22900 0.23026 0.23152 Alpha virt. eigenvalues -- 0.23602 0.23754 0.24087 0.24493 0.24540 Alpha virt. eigenvalues -- 0.24932 0.25018 0.25082 0.25929 0.26225 Alpha virt. eigenvalues -- 0.26455 0.26554 0.27138 0.27157 0.27787 Alpha virt. eigenvalues -- 0.27960 0.28010 0.28968 0.29456 0.29800 Alpha virt. eigenvalues -- 0.30468 0.30567 0.30933 0.32114 0.32199 Alpha virt. eigenvalues -- 0.32845 0.32949 0.33062 0.33821 0.34345 Alpha virt. eigenvalues -- 0.34479 0.35037 0.35434 0.37285 0.37645 Alpha virt. eigenvalues -- 0.37736 0.37800 0.38294 0.38387 0.40079 Alpha virt. eigenvalues -- 0.41638 0.42056 0.44141 0.44280 0.44475 Alpha virt. eigenvalues -- 0.45971 0.45971 0.47776 0.49151 0.49630 Alpha virt. eigenvalues -- 0.49858 0.50591 0.51129 0.51350 0.51586 Alpha virt. eigenvalues -- 0.51765 0.52265 0.52361 0.52899 0.52922 Alpha virt. eigenvalues -- 0.53931 0.54404 0.54949 0.55210 0.55431 Alpha virt. eigenvalues -- 0.55815 0.56266 0.56733 0.57973 0.58493 Alpha virt. eigenvalues -- 0.58602 0.59455 0.59899 0.60492 0.61316 Alpha virt. eigenvalues -- 0.61488 0.62859 0.62871 0.63542 0.63772 Alpha virt. eigenvalues -- 0.64010 0.64613 0.65006 0.65102 0.65183 Alpha virt. eigenvalues -- 0.65458 0.66028 0.66345 0.66660 0.67549 Alpha virt. eigenvalues -- 0.68359 0.68972 0.69180 0.69411 0.69859 Alpha virt. eigenvalues -- 0.70570 0.70793 0.71195 0.72521 0.72664 Alpha virt. eigenvalues -- 0.73050 0.73246 0.73782 0.74334 0.75180 Alpha virt. eigenvalues -- 0.75192 0.75474 0.76818 0.77525 0.77615 Alpha virt. eigenvalues -- 0.77779 0.78897 0.79014 0.79841 0.80721 Alpha virt. eigenvalues -- 0.80827 0.80903 0.81309 0.81392 0.82020 Alpha virt. eigenvalues -- 0.82265 0.82656 0.82913 0.83795 0.84309 Alpha virt. eigenvalues -- 0.84587 0.84958 0.86064 0.86657 0.86939 Alpha virt. eigenvalues -- 0.88755 0.89396 0.89791 0.91955 0.93584 Alpha virt. eigenvalues -- 0.94140 0.95112 0.95765 0.97456 0.99363 Alpha virt. eigenvalues -- 0.99642 1.00791 1.01946 1.02480 1.04164 Alpha virt. eigenvalues -- 1.04306 1.04541 1.05606 1.06151 1.06784 Alpha virt. eigenvalues -- 1.07056 1.09247 1.11195 1.11343 1.12327 Alpha virt. eigenvalues -- 1.12668 1.13065 1.13624 1.17580 1.18931 Alpha virt. eigenvalues -- 1.19123 1.19891 1.20736 1.21326 1.21795 Alpha virt. eigenvalues -- 1.22410 1.22767 1.23952 1.24813 1.25075 Alpha virt. eigenvalues -- 1.25650 1.26225 1.26568 1.28115 1.29367 Alpha virt. eigenvalues -- 1.30312 1.31016 1.31168 1.31497 1.32284 Alpha virt. eigenvalues -- 1.32987 1.33613 1.33884 1.34348 1.35109 Alpha virt. eigenvalues -- 1.35264 1.35608 1.36007 1.37547 1.38108 Alpha virt. eigenvalues -- 1.38860 1.39205 1.40832 1.41586 1.45206 Alpha virt. eigenvalues -- 1.45779 1.45946 1.47695 1.47865 1.48279 Alpha virt. eigenvalues -- 1.49312 1.49877 1.50358 1.51743 1.51998 Alpha virt. eigenvalues -- 1.54399 1.54608 1.54677 1.55663 1.55754 Alpha virt. eigenvalues -- 1.56137 1.57489 1.58034 1.60108 1.61054 Alpha virt. eigenvalues -- 1.62158 1.63680 1.63840 1.66619 1.67823 Alpha virt. eigenvalues -- 1.68036 1.68759 1.69643 1.70355 1.73803 Alpha virt. eigenvalues -- 1.75187 1.77507 1.78813 1.79171 1.80725 Alpha virt. eigenvalues -- 1.83401 1.83641 1.86089 1.87953 1.88421 Alpha virt. eigenvalues -- 1.88438 1.89100 1.91536 1.93505 1.93507 Alpha virt. eigenvalues -- 1.95897 1.96204 1.98617 2.00622 2.02122 Alpha virt. eigenvalues -- 2.02578 2.05049 2.05903 2.10690 2.11791 Alpha virt. eigenvalues -- 2.15567 2.19408 2.19625 2.20617 2.21496 Alpha virt. eigenvalues -- 2.23127 2.24469 2.25638 2.26844 2.29067 Alpha virt. eigenvalues -- 2.31595 2.31674 2.32598 2.34453 2.34861 Alpha virt. eigenvalues -- 2.35415 2.35805 2.36566 2.39833 2.40645 Alpha virt. eigenvalues -- 2.41147 2.41999 2.44732 2.45464 2.45687 Alpha virt. eigenvalues -- 2.47215 2.49847 2.52075 2.54086 2.55861 Alpha virt. eigenvalues -- 2.61240 2.62366 2.63120 2.64077 2.66821 Alpha virt. eigenvalues -- 2.66900 2.67351 2.68396 2.69003 2.69745 Alpha virt. eigenvalues -- 2.70854 2.73567 2.75329 2.75571 2.75784 Alpha virt. eigenvalues -- 2.76769 2.77014 2.77679 2.78543 2.79321 Alpha virt. eigenvalues -- 2.80413 2.80895 2.84277 2.84403 2.84902 Alpha virt. eigenvalues -- 2.84985 2.86907 2.89128 2.89818 2.90885 Alpha virt. eigenvalues -- 2.92012 2.92610 2.94657 2.95493 2.98699 Alpha virt. eigenvalues -- 2.98814 3.01058 3.01792 3.03943 3.07460 Alpha virt. eigenvalues -- 3.07550 3.11614 3.11984 3.12229 3.12932 Alpha virt. eigenvalues -- 3.14902 3.16410 3.17309 3.17789 3.18728 Alpha virt. eigenvalues -- 3.19362 3.22203 3.22270 3.23730 3.24404 Alpha virt. eigenvalues -- 3.26716 3.27861 3.28343 3.28712 3.29408 Alpha virt. eigenvalues -- 3.30574 3.31034 3.31515 3.31801 3.32537 Alpha virt. eigenvalues -- 3.32574 3.33227 3.33530 3.35461 3.36505 Alpha virt. eigenvalues -- 3.38146 3.39483 3.42000 3.43192 3.43667 Alpha virt. eigenvalues -- 3.45706 3.46214 3.47320 3.47876 3.49117 Alpha virt. eigenvalues -- 3.49716 3.50184 3.50699 3.52074 3.52979 Alpha virt. eigenvalues -- 3.53588 3.55278 3.56842 3.57312 3.57319 Alpha virt. eigenvalues -- 3.58194 3.58356 3.58880 3.59577 3.60471 Alpha virt. eigenvalues -- 3.60539 3.61455 3.62590 3.62954 3.63178 Alpha virt. eigenvalues -- 3.64758 3.64981 3.65249 3.67129 3.68955 Alpha virt. eigenvalues -- 3.69463 3.70363 3.71319 3.73249 3.74186 Alpha virt. eigenvalues -- 3.75022 3.75959 3.76642 3.77270 3.77597 Alpha virt. eigenvalues -- 3.77823 3.78387 3.79323 3.80053 3.83334 Alpha virt. eigenvalues -- 3.83969 3.86341 3.87144 3.88442 3.89539 Alpha virt. eigenvalues -- 3.90596 3.90894 3.93070 3.93702 3.94560 Alpha virt. eigenvalues -- 3.95032 3.95562 3.97084 3.97414 3.97844 Alpha virt. eigenvalues -- 3.99723 4.02235 4.07632 4.09184 4.10185 Alpha virt. eigenvalues -- 4.11231 4.15956 4.19579 4.20848 4.20990 Alpha virt. eigenvalues -- 4.24155 4.24450 4.28133 4.30562 4.34264 Alpha virt. eigenvalues -- 4.34302 4.43162 4.43315 4.53541 4.53969 Alpha virt. eigenvalues -- 4.54633 4.58766 4.59628 4.66582 4.68758 Alpha virt. eigenvalues -- 4.83463 4.83537 4.89675 4.91140 5.24018 Alpha virt. eigenvalues -- 5.27214 5.30140 5.30954 5.47508 5.61312 Alpha 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-0.000270 -0.038507 0.415648 -0.049816 0.018454 31 32 33 34 35 36 1 C 0.082968 -0.775566 -0.019930 0.005475 -0.002345 0.002694 2 C -0.301248 0.139931 0.011319 -0.000003 -0.000206 0.000850 3 H 0.009905 0.022491 0.000039 -0.000001 0.000002 0.000002 4 C -0.180418 -0.417753 0.000596 0.000644 -0.000042 -0.000618 5 C 0.204882 -0.042797 -0.003331 0.000109 -0.000019 -0.000156 6 C 0.061098 -0.131089 -0.003636 -0.000025 0.000008 -0.000001 7 C 0.003057 0.047169 -0.000112 -0.000001 -0.000005 -0.000006 8 C -0.063844 -0.103849 -0.001516 -0.000009 0.000078 -0.000014 9 C -0.103849 0.436589 0.002831 -0.000752 -0.000082 0.000043 10 H -0.001516 0.002831 -0.000041 0.000004 0.000002 0.000001 11 H -0.000009 -0.000752 0.000004 0.000000 -0.000000 -0.000000 12 H 0.000078 -0.000082 0.000002 -0.000000 0.000000 0.000000 13 H -0.000014 0.000043 0.000001 -0.000000 0.000000 0.000000 14 H 0.000123 0.003377 0.000001 0.000000 -0.000000 -0.000000 15 O 0.012181 0.000109 -0.000245 -0.000002 0.000001 -0.000005 16 C -0.110271 0.013209 0.000816 -0.000088 -0.000004 -0.000035 17 O -0.009785 -0.008054 0.000427 0.000015 0.000013 0.000001 18 C -0.009640 0.076228 0.000707 -0.000016 -0.000001 -0.000038 19 H -0.000009 0.000050 -0.000001 -0.000000 -0.000000 0.000000 20 H -0.000003 0.004107 0.000012 0.000000 -0.000000 0.000000 21 H 0.000074 -0.001459 0.000000 -0.000000 0.000000 -0.000000 22 C 0.014358 -0.023612 -0.000286 0.000011 -0.000014 0.000134 23 H 0.000112 -0.000278 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000357 -0.001282 0.000000 0.000000 0.000000 -0.000000 25 H -0.000285 -0.004916 -0.000001 0.000000 0.000000 0.000001 26 H 0.018441 0.058999 0.008530 -0.000066 -0.000002 0.000022 27 C 0.190637 0.281151 -0.102903 0.008968 -0.003655 0.030139 28 C -1.046280 -1.848870 -0.018102 -0.013968 0.026443 -0.049016 29 C 0.447012 -0.986577 0.000567 0.024066 -0.075529 0.414495 30 C 0.148562 0.377384 0.023150 -0.072839 0.450667 -0.075269 31 C 7.062299 -0.543873 -0.061483 0.426926 -0.065812 0.012596 32 C -0.543873 9.526396 0.507183 -0.036588 0.010937 0.005113 33 H -0.061483 0.507183 0.561382 -0.005525 -0.000397 0.000090 34 H 0.426926 -0.036588 -0.005525 0.570186 -0.005283 -0.000383 35 H -0.065812 0.010937 -0.000397 -0.005283 0.571371 -0.005369 36 H 0.012596 0.005113 0.000090 -0.000383 -0.005369 0.571664 37 H -0.001737 0.019301 -0.000380 0.000088 -0.000377 -0.005383 37 1 C -0.022569 2 C 0.005984 3 H 0.000885 4 C 0.002583 5 C -0.001427 6 C -0.000173 7 C 0.000047 8 C 0.000123 9 C 0.003377 10 H 0.000001 11 H 0.000000 12 H -0.000000 13 H -0.000000 14 H 0.000003 15 O -0.001106 16 C -0.013221 17 O -0.001377 18 C 0.000356 19 H -0.000001 20 H -0.000002 21 H -0.000001 22 C 0.001568 23 H -0.000018 24 H 0.000147 25 H 0.000365 26 H -0.000270 27 C -0.038507 28 C 0.415648 29 C -0.049816 30 C 0.018454 31 C -0.001737 32 C 0.019301 33 H -0.000380 34 H 0.000088 35 H -0.000377 36 H -0.005383 37 H 0.544981 Mulliken charges: 1 1 C 0.209989 2 C 0.209989 3 H 0.081352 4 C 0.603946 5 C -0.155051 6 C -0.241057 7 C -0.141127 8 C -0.194876 9 C -0.605202 10 H 0.100231 11 H 0.099056 12 H 0.099621 13 H 0.098450 14 H 0.122453 15 O -0.318047 16 C 0.249350 17 O -0.318047 18 C -0.308171 19 H 0.143952 20 H 0.140849 21 H 0.138960 22 C -0.308171 23 H 0.138960 24 H 0.143952 25 H 0.140849 26 H 0.081352 27 C 0.603946 28 C -0.155051 29 C -0.241057 30 C -0.141127 31 C -0.194876 32 C -0.605202 33 H 0.100231 34 H 0.099056 35 H 0.099621 36 H 0.098450 37 H 0.122453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291341 2 C 0.291341 4 C 0.603946 5 C -0.032599 6 C -0.142607 7 C -0.041507 8 C -0.095820 9 C -0.504972 15 O -0.318047 16 C 0.249350 17 O -0.318047 18 C 0.115589 22 C 0.115589 27 C 0.603946 28 C -0.032599 29 C -0.142607 30 C -0.041507 31 C -0.095820 32 C -0.504972 APT charges: 1 1 C 0.604116 2 C 0.604116 3 H -0.072834 4 C 0.012119 5 C -0.073001 6 C -0.022572 7 C -0.049669 8 C -0.026108 9 C -0.071688 10 H 0.046002 11 H 0.034921 12 H 0.036833 13 H 0.032195 14 H 0.063484 15 O -1.039231 16 C 1.194825 17 O -1.039231 18 C -0.060857 19 H -0.003806 20 H -0.003001 21 H -0.004317 22 C -0.060857 23 H -0.004317 24 H -0.003806 25 H -0.003001 26 H -0.072834 27 C 0.012119 28 C -0.073001 29 C -0.022572 30 C -0.049669 31 C -0.026108 32 C -0.071688 33 H 0.046002 34 H 0.034921 35 H 0.036833 36 H 0.032195 37 H 0.063484 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.531282 2 C 0.531282 4 C 0.012119 5 C -0.009517 6 C 0.009623 7 C -0.012836 8 C 0.008813 9 C -0.025686 15 O -1.039231 16 C 1.194825 17 O -1.039231 18 C -0.071980 22 C -0.071981 27 C 0.012119 28 C -0.009517 29 C 0.009623 30 C -0.012836 31 C 0.008813 32 C -0.025686 Electronic spatial extent (au): = 5214.2969 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.8188 Tot= 0.8188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6787 YY= -108.5379 ZZ= -103.3774 XY= -7.7081 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1474 YY= -0.0066 ZZ= 5.1540 XY= -7.7081 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 28.7577 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7463 XZZ= -0.0000 YZZ= 0.0000 YYZ= -23.6557 XYZ= -16.0943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.0656 YYYY= -3187.6610 ZZZZ= -2899.4206 XXXY= -353.0530 XXXZ= -0.0000 YYYX= -419.8975 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -748.2975 XXZZ= -613.4852 YYZZ= -993.1716 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -62.1462 N-N= 1.409453286721D+03 E-N=-4.702629396951D+03 KE= 8.058970134160D+02 Symmetry A KE= 4.199195539086D+02 Symmetry B KE= 3.859774595074D+02 Exact polarizability: 198.819 -19.460 273.935 0.000 0.000 277.290 Approx polarizability: 261.669 -38.185 331.531 0.000 -0.000 331.818 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 --- -12.9721 -2.3602 -0.0008 -0.0007 0.0004 1.0056 Low frequencies --- 20.7384 29.9523 35.5445 Diagonal vibrational polarizability: 126.9649486 19.9457811 28.1566215 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 -- 18.5683 29.9223 35.4295 Red. masses -- 3.4832 3.7395 3.8883 Frc consts -- 0.0007 0.0020 0.0029 IR Inten -- 1.1474 0.1262 1.2626 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 1 -0.05 0.02 0.03 0.00 0.00 0.02 -0.05 0.03 0.06 4 6 -0.03 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.01 5 6 -0.10 -0.02 -0.08 -0.11 -0.06 -0.09 0.11 0.09 0.03 6 6 -0.07 -0.03 -0.09 -0.08 -0.07 -0.09 0.15 0.07 0.02 7 6 0.03 -0.01 -0.02 0.06 -0.01 -0.01 0.07 -0.02 -0.02 8 6 0.10 0.03 0.05 0.18 0.05 0.09 -0.05 -0.09 -0.05 9 6 0.07 0.04 0.06 0.15 0.05 0.09 -0.09 -0.07 -0.03 10 1 0.13 0.06 0.11 0.24 0.10 0.16 -0.18 -0.12 -0.05 11 1 0.18 0.05 0.10 0.29 0.09 0.16 -0.11 -0.16 -0.08 12 1 0.05 -0.01 -0.03 0.09 -0.01 -0.01 0.10 -0.03 -0.03 13 1 -0.13 -0.06 -0.14 -0.17 -0.11 -0.17 0.24 0.13 0.04 14 1 -0.19 -0.04 -0.13 -0.22 -0.10 -0.16 0.17 0.15 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 -0.13 0.17 -0.03 -0.01 0.00 0.08 -0.13 0.16 20 1 0.06 -0.02 0.26 -0.02 -0.03 0.00 -0.01 -0.01 0.22 21 1 0.17 -0.12 0.15 0.00 -0.03 0.01 0.07 -0.12 0.11 22 6 0.11 -0.07 -0.15 0.01 0.02 0.00 0.03 -0.07 -0.13 23 1 0.17 -0.12 -0.15 -0.00 0.03 0.01 0.07 -0.12 -0.11 24 1 0.17 -0.13 -0.17 0.03 0.01 0.00 0.08 -0.13 -0.16 25 1 0.06 -0.02 -0.26 0.02 0.03 0.00 -0.01 -0.01 -0.22 26 1 -0.05 0.02 -0.03 -0.00 -0.00 0.02 -0.05 0.03 -0.06 27 6 -0.03 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 28 6 -0.10 -0.02 0.08 0.11 0.06 -0.09 0.11 0.09 -0.03 29 6 -0.07 -0.03 0.09 0.08 0.07 -0.09 0.15 0.07 -0.02 30 6 0.03 -0.01 0.02 -0.06 0.01 -0.01 0.07 -0.02 0.02 31 6 0.10 0.03 -0.05 -0.18 -0.05 0.09 -0.05 -0.09 0.05 32 6 0.07 0.04 -0.06 -0.15 -0.05 0.09 -0.09 -0.07 0.03 33 1 0.13 0.06 -0.11 -0.24 -0.10 0.16 -0.18 -0.12 0.05 34 1 0.18 0.05 -0.10 -0.29 -0.09 0.16 -0.11 -0.16 0.08 35 1 0.05 -0.01 0.03 -0.09 0.01 -0.01 0.10 -0.03 0.03 36 1 -0.13 -0.06 0.14 0.17 0.11 -0.17 0.24 0.13 -0.04 37 1 -0.19 -0.04 0.13 0.22 0.10 -0.16 0.17 0.15 -0.06 4 5 6 A A B Frequencies -- 42.6243 74.9758 96.9009 Red. masses -- 5.0647 3.8676 4.2692 Frc consts -- 0.0054 0.0128 0.0236 IR Inten -- 0.0260 0.2647 0.8236 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 1 -0.00 -0.01 -0.12 -0.02 -0.11 -0.08 -0.15 -0.10 -0.12 4 6 0.00 0.04 -0.03 0.03 -0.04 0.01 -0.12 -0.08 -0.08 5 6 0.00 0.03 0.04 -0.02 -0.07 0.01 -0.07 -0.05 -0.04 6 6 0.03 0.11 0.12 -0.09 -0.08 0.00 0.07 0.03 0.05 7 6 0.06 0.20 0.13 -0.10 -0.05 -0.01 0.14 0.07 0.09 8 6 0.05 0.20 0.05 -0.03 -0.01 -0.01 0.05 0.03 0.04 9 6 0.03 0.13 -0.03 0.03 -0.00 0.00 -0.08 -0.05 -0.05 10 1 0.03 0.14 -0.08 0.07 0.02 -0.00 -0.13 -0.07 -0.08 11 1 0.07 0.27 0.05 -0.04 0.01 -0.01 0.10 0.06 0.06 12 1 0.08 0.26 0.19 -0.16 -0.06 -0.02 0.26 0.14 0.17 13 1 0.03 0.10 0.18 -0.14 -0.11 0.00 0.12 0.06 0.09 14 1 -0.01 -0.03 0.04 -0.02 -0.09 0.02 -0.10 -0.07 -0.06 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 0.08 0.02 -0.07 0.27 0.08 0.01 0.10 0.16 -0.12 20 1 0.07 0.10 -0.07 0.22 0.31 0.00 0.04 0.05 -0.03 21 1 0.00 0.08 -0.07 0.01 0.26 -0.00 0.11 0.17 0.07 22 6 -0.04 -0.05 -0.07 -0.13 -0.17 0.00 0.07 0.11 0.02 23 1 -0.00 -0.08 -0.07 -0.01 -0.26 -0.00 0.11 0.17 -0.07 24 1 -0.08 -0.02 -0.07 -0.27 -0.08 0.01 0.10 0.16 0.12 25 1 -0.07 -0.10 -0.07 -0.22 -0.31 0.00 0.04 0.05 0.03 26 1 0.00 0.01 -0.12 0.02 0.11 -0.08 -0.15 -0.10 0.12 27 6 -0.00 -0.04 -0.03 -0.03 0.04 0.01 -0.12 -0.08 0.08 28 6 -0.00 -0.03 0.04 0.02 0.07 0.01 -0.07 -0.05 0.04 29 6 -0.03 -0.11 0.12 0.09 0.08 0.00 0.07 0.03 -0.05 30 6 -0.06 -0.20 0.13 0.10 0.05 -0.01 0.14 0.07 -0.09 31 6 -0.05 -0.20 0.05 0.03 0.01 -0.01 0.05 0.03 -0.04 32 6 -0.03 -0.13 -0.03 -0.03 0.00 0.00 -0.08 -0.05 0.05 33 1 -0.03 -0.14 -0.08 -0.07 -0.02 -0.00 -0.13 -0.07 0.08 34 1 -0.07 -0.27 0.05 0.04 -0.01 -0.01 0.10 0.06 -0.06 35 1 -0.08 -0.26 0.19 0.16 0.06 -0.02 0.26 0.14 -0.17 36 1 -0.03 -0.10 0.18 0.14 0.11 0.00 0.12 0.06 -0.09 37 1 0.01 0.03 0.04 0.02 0.09 0.02 -0.10 -0.07 0.06 7 8 9 B A A Frequencies -- 161.6698 200.8295 214.5201 Red. masses -- 4.7766 3.4270 1.0802 Frc consts -- 0.0736 0.0814 0.0293 IR Inten -- 2.6524 0.3648 0.0012 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 1 -0.12 0.02 -0.19 -0.01 -0.13 0.05 -0.00 -0.01 0.00 4 6 -0.09 0.08 -0.01 0.12 -0.07 -0.01 0.01 -0.01 -0.00 5 6 -0.05 0.12 -0.09 0.09 -0.11 0.07 0.01 -0.01 0.01 6 6 0.03 0.08 -0.13 -0.02 -0.09 0.10 -0.00 -0.01 0.01 7 6 0.07 0.02 -0.09 -0.08 -0.04 0.05 -0.01 -0.00 0.00 8 6 0.02 -0.02 -0.03 -0.00 0.02 -0.00 0.00 0.00 -0.00 9 6 -0.06 0.03 0.01 0.10 -0.02 -0.03 0.01 0.00 -0.00 10 1 -0.09 0.00 0.06 0.14 0.01 -0.07 0.02 0.00 -0.01 11 1 0.05 -0.08 0.00 -0.03 0.08 -0.03 -0.00 0.01 -0.00 12 1 0.13 -0.00 -0.12 -0.18 -0.03 0.05 -0.02 -0.01 0.00 13 1 0.06 0.11 -0.18 -0.06 -0.12 0.14 -0.01 -0.01 0.01 14 1 -0.09 0.19 -0.12 0.13 -0.17 0.11 0.02 -0.01 0.01 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 -0.11 -0.13 -0.03 -0.18 0.07 -0.17 -0.02 -0.29 0.32 20 1 0.02 -0.15 -0.15 -0.19 -0.28 -0.09 0.19 0.27 -0.03 21 1 -0.09 -0.16 -0.15 0.08 -0.10 0.02 -0.29 -0.15 -0.31 22 6 -0.03 -0.14 0.09 0.07 0.08 -0.07 0.03 0.04 -0.00 23 1 -0.09 -0.16 0.15 -0.08 0.10 0.02 0.29 0.15 -0.31 24 1 -0.11 -0.13 0.03 0.18 -0.07 -0.17 0.02 0.29 0.32 25 1 0.02 -0.15 0.15 0.19 0.28 -0.09 -0.19 -0.27 -0.03 26 1 -0.12 0.02 0.19 0.01 0.13 0.05 0.00 0.01 0.00 27 6 -0.09 0.08 0.01 -0.12 0.07 -0.01 -0.01 0.01 -0.00 28 6 -0.05 0.12 0.09 -0.09 0.11 0.07 -0.01 0.01 0.01 29 6 0.03 0.08 0.13 0.02 0.09 0.10 0.00 0.01 0.01 30 6 0.07 0.02 0.09 0.08 0.04 0.05 0.01 0.00 0.00 31 6 0.02 -0.02 0.03 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 32 6 -0.06 0.03 -0.01 -0.10 0.02 -0.03 -0.01 -0.00 -0.00 33 1 -0.09 0.00 -0.06 -0.14 -0.01 -0.07 -0.02 -0.00 -0.01 34 1 0.05 -0.08 -0.00 0.03 -0.08 -0.03 0.00 -0.01 -0.00 35 1 0.13 -0.00 0.12 0.18 0.03 0.05 0.02 0.01 0.00 36 1 0.06 0.11 0.18 0.06 0.12 0.14 0.01 0.01 0.01 37 1 -0.09 0.19 0.12 -0.13 0.17 0.11 -0.02 0.01 0.01 10 11 12 A B B Frequencies -- 228.4624 243.1588 262.7931 Red. masses -- 4.5511 1.4964 1.9067 Frc consts -- 0.1400 0.0521 0.0776 IR Inten -- 0.5403 0.2846 0.2415 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 1 0.01 0.03 -0.01 0.04 0.00 0.02 -0.06 -0.01 -0.03 4 6 0.10 0.12 0.06 0.01 -0.03 -0.05 -0.03 0.02 0.06 5 6 0.14 0.15 0.04 -0.00 -0.04 -0.04 -0.02 0.03 0.05 6 6 0.02 0.07 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 7 6 -0.11 -0.02 -0.14 0.02 0.05 0.00 -0.01 -0.06 0.02 8 6 0.01 0.05 -0.02 -0.00 0.04 -0.04 -0.00 -0.06 0.06 9 6 0.13 0.13 0.08 -0.01 -0.00 -0.07 -0.01 -0.02 0.09 10 1 0.19 0.16 0.12 -0.01 0.00 -0.11 -0.02 -0.03 0.14 11 1 -0.01 0.00 -0.03 -0.00 0.06 -0.05 0.01 -0.09 0.07 12 1 -0.28 -0.12 -0.25 0.04 0.08 0.04 -0.01 -0.09 -0.01 13 1 -0.02 0.05 -0.10 -0.01 -0.01 0.03 0.01 0.01 -0.02 14 1 0.19 0.21 0.07 -0.01 -0.07 -0.04 -0.01 0.06 0.05 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 0.02 0.02 -0.00 -0.04 -0.27 0.33 0.12 -0.17 0.23 20 1 -0.01 -0.01 0.03 0.16 0.25 -0.00 0.27 0.36 -0.04 21 1 0.03 0.01 0.05 -0.26 -0.16 -0.28 -0.21 0.03 -0.24 22 6 -0.01 -0.01 0.02 -0.03 -0.03 -0.01 0.05 0.06 0.02 23 1 -0.03 -0.01 0.05 -0.26 -0.16 0.28 -0.21 0.03 0.24 24 1 -0.02 -0.02 -0.00 -0.04 -0.27 -0.33 0.12 -0.17 -0.23 25 1 0.01 0.01 0.03 0.16 0.25 0.00 0.27 0.36 0.04 26 1 -0.01 -0.03 -0.01 0.04 0.00 -0.02 -0.06 -0.01 0.03 27 6 -0.10 -0.12 0.06 0.01 -0.03 0.05 -0.03 0.02 -0.06 28 6 -0.14 -0.15 0.04 -0.00 -0.04 0.04 -0.02 0.03 -0.05 29 6 -0.02 -0.07 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 30 6 0.11 0.02 -0.14 0.02 0.05 -0.00 -0.01 -0.06 -0.02 31 6 -0.01 -0.05 -0.02 -0.00 0.04 0.04 -0.00 -0.06 -0.06 32 6 -0.13 -0.13 0.08 -0.01 -0.00 0.07 -0.01 -0.02 -0.09 33 1 -0.19 -0.16 0.12 -0.01 0.00 0.11 -0.02 -0.03 -0.14 34 1 0.01 -0.00 -0.03 -0.00 0.06 0.05 0.01 -0.09 -0.07 35 1 0.28 0.12 -0.25 0.04 0.08 -0.04 -0.01 -0.09 0.01 36 1 0.02 -0.05 -0.10 -0.01 -0.01 -0.03 0.01 0.01 0.02 37 1 -0.19 -0.21 0.07 -0.01 -0.07 0.04 -0.01 0.06 -0.05 13 14 15 A B A Frequencies -- 293.3592 331.8826 357.1080 Red. masses -- 3.0860 4.1657 4.0217 Frc consts -- 0.1565 0.2703 0.3022 IR Inten -- 0.0085 1.4795 1.4332 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 1 -0.00 -0.04 0.04 0.20 0.15 0.09 -0.02 -0.06 -0.17 4 6 0.05 -0.04 -0.06 -0.01 0.03 0.04 -0.02 0.02 0.02 5 6 0.03 -0.05 -0.05 -0.13 -0.04 -0.01 -0.03 0.03 -0.01 6 6 0.00 -0.01 -0.01 -0.04 -0.03 0.01 0.00 0.02 -0.03 7 6 0.00 0.06 -0.02 0.11 -0.00 0.10 0.02 0.01 -0.02 8 6 -0.00 0.07 -0.07 -0.04 -0.08 0.03 -0.01 -0.01 0.00 9 6 0.02 0.02 -0.10 -0.11 -0.08 0.01 -0.03 0.01 0.02 10 1 0.03 0.03 -0.17 -0.18 -0.13 0.02 -0.04 0.00 0.03 11 1 -0.01 0.10 -0.08 -0.06 -0.11 0.02 -0.00 -0.04 0.01 12 1 -0.01 0.10 0.01 0.26 0.06 0.17 0.04 0.01 -0.02 13 1 -0.02 -0.03 0.04 -0.04 -0.02 -0.04 0.01 0.03 -0.05 14 1 0.03 -0.09 -0.05 -0.20 -0.07 -0.05 -0.05 0.05 -0.03 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 0.14 -0.12 0.22 -0.12 0.05 -0.02 -0.31 -0.02 0.05 20 1 -0.05 -0.01 0.38 -0.11 -0.16 0.01 -0.23 -0.33 0.01 21 1 0.19 -0.14 0.23 0.09 -0.09 0.03 0.05 -0.28 -0.02 22 6 -0.06 0.06 0.21 -0.02 -0.03 -0.01 0.10 0.13 0.01 23 1 -0.19 0.14 0.23 0.09 -0.09 -0.03 -0.05 0.28 -0.02 24 1 -0.14 0.12 0.22 -0.12 0.05 0.02 0.31 0.02 0.05 25 1 0.05 0.01 0.38 -0.11 -0.16 -0.01 0.23 0.33 0.01 26 1 0.00 0.04 0.04 0.20 0.15 -0.09 0.02 0.06 -0.17 27 6 -0.05 0.04 -0.06 -0.01 0.03 -0.04 0.02 -0.02 0.02 28 6 -0.03 0.05 -0.05 -0.13 -0.04 0.01 0.03 -0.03 -0.01 29 6 -0.00 0.01 -0.01 -0.04 -0.03 -0.01 -0.00 -0.02 -0.03 30 6 -0.00 -0.06 -0.02 0.11 -0.00 -0.10 -0.02 -0.01 -0.02 31 6 0.00 -0.07 -0.07 -0.04 -0.08 -0.03 0.01 0.01 0.00 32 6 -0.02 -0.02 -0.10 -0.11 -0.08 -0.01 0.03 -0.01 0.02 33 1 -0.03 -0.03 -0.17 -0.18 -0.13 -0.02 0.04 -0.00 0.03 34 1 0.01 -0.10 -0.08 -0.06 -0.11 -0.02 0.00 0.04 0.01 35 1 0.01 -0.10 0.01 0.26 0.06 -0.17 -0.04 -0.01 -0.02 36 1 0.02 0.03 0.04 -0.04 -0.02 0.04 -0.01 -0.03 -0.05 37 1 -0.03 0.09 -0.05 -0.20 -0.07 0.05 0.05 -0.05 -0.03 16 17 18 A B A Frequencies -- 403.8473 416.0653 416.3938 Red. masses -- 3.4469 2.8548 2.8651 Frc consts -- 0.3312 0.2912 0.2927 IR Inten -- 0.7733 0.5316 0.6555 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 1 0.01 -0.02 0.16 0.01 0.00 0.00 0.00 0.00 0.01 4 6 0.06 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 5 6 0.04 -0.03 -0.06 -0.11 -0.06 -0.07 -0.11 -0.07 -0.07 6 6 -0.02 -0.01 -0.05 0.11 0.06 0.06 0.11 0.06 0.07 7 6 0.02 0.09 -0.03 0.00 0.00 -0.00 -0.00 0.01 -0.00 8 6 -0.01 0.07 -0.05 -0.11 -0.06 -0.07 -0.11 -0.05 -0.07 9 6 -0.01 0.01 -0.08 0.11 0.06 0.07 0.12 0.06 0.06 10 1 -0.03 0.01 -0.18 0.25 0.14 0.15 0.26 0.14 0.13 11 1 -0.01 0.07 -0.06 -0.25 -0.13 -0.15 -0.25 -0.12 -0.16 12 1 0.04 0.12 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 13 1 -0.08 -0.05 -0.02 0.25 0.13 0.15 0.24 0.13 0.15 14 1 0.03 -0.02 -0.06 -0.26 -0.13 -0.15 -0.25 -0.14 -0.16 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 -0.24 0.19 -0.07 0.03 -0.00 -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 -0.27 0.20 -0.07 -0.01 0.03 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 0.27 -0.20 -0.07 -0.01 0.03 -0.01 0.03 -0.02 -0.01 24 1 0.24 -0.19 -0.07 0.03 -0.00 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 1 -0.01 0.02 0.16 0.01 0.00 -0.00 -0.00 -0.00 0.01 27 6 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 28 6 -0.04 0.03 -0.06 -0.11 -0.06 0.07 0.11 0.07 -0.07 29 6 0.02 0.01 -0.05 0.11 0.06 -0.06 -0.11 -0.06 0.07 30 6 -0.02 -0.09 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.00 31 6 0.01 -0.07 -0.05 -0.11 -0.06 0.07 0.11 0.05 -0.07 32 6 0.01 -0.01 -0.08 0.11 0.06 -0.07 -0.12 -0.06 0.06 33 1 0.03 -0.01 -0.18 0.25 0.14 -0.15 -0.26 -0.14 0.13 34 1 0.01 -0.07 -0.06 -0.25 -0.13 0.15 0.25 0.12 -0.16 35 1 -0.04 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 36 1 0.08 0.05 -0.02 0.25 0.13 -0.15 -0.24 -0.13 0.15 37 1 -0.03 0.02 -0.06 -0.26 -0.13 0.15 0.25 0.14 -0.16 19 20 21 B B A Frequencies -- 420.8844 497.3537 513.1099 Red. masses -- 3.0703 3.4823 3.3155 Frc consts -- 0.3204 0.5075 0.5143 IR Inten -- 2.2518 13.0789 3.9055 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 1 -0.16 -0.05 -0.08 0.04 -0.03 -0.11 0.01 -0.04 0.00 4 6 -0.05 -0.03 -0.05 -0.02 -0.00 0.01 0.18 0.10 0.12 5 6 0.02 -0.01 0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 6 6 0.03 -0.00 0.06 0.01 0.01 -0.01 -0.08 -0.03 -0.05 7 6 -0.06 -0.06 0.01 0.00 0.00 -0.02 0.12 0.06 0.07 8 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.08 -0.05 -0.04 9 6 0.05 -0.01 0.02 -0.02 0.02 0.01 -0.00 0.01 0.02 10 1 0.11 0.02 0.07 -0.00 0.02 0.03 -0.16 -0.08 -0.07 11 1 0.05 0.03 0.03 0.02 -0.01 0.02 -0.27 -0.16 -0.15 12 1 -0.12 -0.09 -0.02 0.00 -0.00 -0.02 0.19 0.09 0.10 13 1 0.09 0.03 0.08 0.03 0.02 -0.01 -0.27 -0.13 -0.17 14 1 0.07 -0.03 0.07 -0.00 0.04 0.00 -0.19 -0.06 -0.10 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 -0.32 0.01 0.13 0.03 -0.02 0.20 0.06 -0.05 -0.01 20 1 -0.18 -0.24 0.02 -0.25 0.21 0.43 0.01 0.01 0.03 21 1 0.09 -0.29 -0.09 0.03 0.01 0.21 0.06 -0.04 -0.01 22 6 -0.06 -0.07 -0.02 -0.12 0.08 -0.18 -0.03 0.02 -0.02 23 1 0.09 -0.29 0.09 0.03 0.01 -0.21 -0.06 0.04 -0.01 24 1 -0.32 0.01 -0.13 0.03 -0.02 -0.20 -0.06 0.05 -0.01 25 1 -0.18 -0.24 -0.02 -0.25 0.21 -0.43 -0.01 -0.01 0.03 26 1 -0.16 -0.05 0.08 0.04 -0.03 0.11 -0.01 0.04 0.00 27 6 -0.05 -0.03 0.05 -0.02 -0.00 -0.01 -0.18 -0.10 0.12 28 6 0.02 -0.01 -0.03 -0.01 0.01 -0.00 0.01 -0.02 0.01 29 6 0.03 -0.00 -0.06 0.01 0.01 0.01 0.08 0.03 -0.05 30 6 -0.06 -0.06 -0.01 0.00 0.00 0.02 -0.12 -0.06 0.07 31 6 0.03 -0.01 -0.02 0.00 0.00 -0.00 0.08 0.05 -0.04 32 6 0.05 -0.01 -0.02 -0.02 0.02 -0.01 0.00 -0.01 0.02 33 1 0.11 0.02 -0.07 -0.00 0.02 -0.03 0.16 0.08 -0.07 34 1 0.05 0.03 -0.03 0.02 -0.01 -0.02 0.27 0.16 -0.15 35 1 -0.12 -0.09 0.02 0.00 -0.00 0.02 -0.19 -0.09 0.10 36 1 0.09 0.03 -0.08 0.03 0.02 0.01 0.27 0.13 -0.17 37 1 0.07 -0.03 -0.07 -0.00 0.04 -0.00 0.19 0.06 -0.10 22 23 24 B B A Frequencies -- 537.9272 584.6930 627.3429 Red. masses -- 3.3563 3.7514 4.8453 Frc consts -- 0.5722 0.7556 1.1235 IR Inten -- 35.2833 7.3475 2.2244 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 1 0.36 0.12 0.04 -0.06 0.12 0.05 0.00 -0.05 0.17 4 6 -0.15 -0.06 -0.03 -0.07 -0.03 -0.11 0.02 -0.09 0.03 5 6 -0.04 0.03 0.01 -0.02 -0.04 -0.03 0.07 -0.02 -0.13 6 6 0.06 0.04 -0.00 0.03 0.02 0.07 -0.01 0.09 -0.04 7 6 -0.06 -0.03 -0.08 -0.08 -0.07 0.01 -0.04 0.09 -0.04 8 6 0.05 0.03 0.05 0.07 0.01 0.01 -0.08 0.02 0.14 9 6 -0.06 0.03 0.04 0.02 -0.06 -0.07 0.00 -0.08 0.05 10 1 0.06 0.10 0.13 0.13 -0.00 0.01 0.07 -0.02 -0.05 11 1 0.22 0.05 0.16 0.21 0.18 0.08 -0.05 0.02 0.16 12 1 -0.06 -0.04 -0.10 -0.09 -0.06 0.02 0.06 0.01 -0.12 13 1 0.23 0.13 0.07 0.20 0.11 0.16 -0.02 0.06 0.10 14 1 0.09 0.16 0.07 0.13 -0.05 0.08 0.09 0.01 -0.12 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 -0.05 0.00 0.01 0.23 -0.04 -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 0.00 -0.04 -0.05 -0.08 0.20 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 0.00 -0.04 0.05 -0.08 0.20 -0.13 -0.24 0.18 -0.12 24 1 -0.05 0.00 -0.01 0.23 -0.04 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 1 0.36 0.12 -0.04 -0.06 0.12 -0.05 -0.00 0.05 0.17 27 6 -0.15 -0.06 0.03 -0.07 -0.03 0.11 -0.02 0.09 0.03 28 6 -0.04 0.03 -0.01 -0.02 -0.04 0.03 -0.07 0.02 -0.13 29 6 0.06 0.04 0.00 0.03 0.02 -0.07 0.01 -0.09 -0.04 30 6 -0.06 -0.03 0.08 -0.08 -0.07 -0.01 0.04 -0.09 -0.04 31 6 0.05 0.03 -0.05 0.07 0.01 -0.01 0.08 -0.02 0.14 32 6 -0.06 0.03 -0.04 0.02 -0.06 0.07 -0.00 0.08 0.05 33 1 0.06 0.10 -0.13 0.13 -0.00 -0.01 -0.07 0.02 -0.05 34 1 0.22 0.05 -0.16 0.21 0.18 -0.08 0.05 -0.02 0.16 35 1 -0.06 -0.04 0.10 -0.09 -0.06 -0.02 -0.06 -0.01 -0.12 36 1 0.23 0.13 -0.07 0.20 0.11 -0.16 0.02 -0.06 0.10 37 1 0.09 0.16 -0.07 0.13 -0.05 -0.08 -0.09 -0.01 -0.12 25 26 27 B A B Frequencies -- 634.1515 638.2079 660.9992 Red. masses -- 6.3841 5.6765 6.1455 Frc consts -- 1.5126 1.3622 1.5820 IR Inten -- 0.5576 1.2312 11.6995 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 1 0.00 -0.06 0.08 -0.02 0.03 -0.11 0.19 0.16 -0.21 4 6 0.05 -0.10 -0.01 0.06 0.01 -0.09 0.02 0.12 -0.14 5 6 0.11 0.01 -0.21 0.05 0.06 -0.13 -0.04 0.12 0.01 6 6 -0.06 0.20 -0.05 -0.11 0.20 0.00 -0.13 0.13 0.04 7 6 -0.07 0.09 0.00 -0.05 -0.01 0.10 0.00 -0.11 0.16 8 6 -0.13 -0.01 0.24 -0.06 -0.06 0.14 0.04 -0.09 -0.03 9 6 0.05 -0.18 0.06 0.11 -0.18 -0.01 0.12 -0.09 -0.07 10 1 0.11 -0.12 -0.07 0.09 -0.18 -0.04 0.08 -0.13 0.05 11 1 -0.12 0.05 0.23 -0.13 0.08 0.07 -0.05 0.09 -0.12 12 1 0.11 -0.07 -0.16 0.09 -0.14 -0.03 0.08 -0.15 0.12 13 1 -0.10 0.16 0.11 -0.15 0.18 0.01 -0.10 0.18 -0.13 14 1 0.13 -0.03 -0.19 0.08 -0.09 -0.09 0.02 -0.05 0.09 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 0.01 0.02 -0.17 0.12 0.09 -0.01 -0.02 0.02 20 1 -0.01 -0.01 0.00 -0.06 0.03 0.00 -0.02 0.01 0.02 21 1 0.02 -0.02 -0.01 -0.16 0.12 0.08 -0.02 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.10 -0.08 0.09 -0.02 -0.00 -0.01 23 1 0.02 -0.02 0.01 0.16 -0.12 0.08 -0.02 -0.01 0.00 24 1 -0.02 0.01 -0.02 0.17 -0.12 0.09 -0.01 -0.02 -0.02 25 1 -0.01 -0.01 -0.00 0.06 -0.03 0.00 -0.02 0.01 -0.02 26 1 0.00 -0.06 -0.08 0.02 -0.03 -0.11 0.19 0.16 0.21 27 6 0.05 -0.10 0.01 -0.06 -0.01 -0.09 0.02 0.12 0.14 28 6 0.11 0.01 0.21 -0.05 -0.06 -0.13 -0.04 0.12 -0.01 29 6 -0.06 0.20 0.05 0.11 -0.20 0.00 -0.13 0.13 -0.04 30 6 -0.07 0.09 -0.00 0.05 0.01 0.10 0.00 -0.11 -0.16 31 6 -0.13 -0.01 -0.24 0.06 0.06 0.14 0.04 -0.09 0.03 32 6 0.05 -0.18 -0.06 -0.11 0.18 -0.01 0.12 -0.09 0.07 33 1 0.11 -0.12 0.07 -0.09 0.18 -0.04 0.08 -0.13 -0.05 34 1 -0.12 0.05 -0.23 0.13 -0.08 0.07 -0.05 0.09 0.12 35 1 0.11 -0.07 0.16 -0.09 0.14 -0.03 0.08 -0.15 -0.12 36 1 -0.10 0.16 -0.11 0.15 -0.18 0.01 -0.10 0.18 0.13 37 1 0.13 -0.03 0.19 -0.08 0.09 -0.09 0.02 -0.05 -0.09 28 29 30 A B A Frequencies -- 666.5144 712.5276 713.0222 Red. masses -- 6.2379 1.6740 1.6888 Frc consts -- 1.6327 0.5007 0.5059 IR Inten -- 3.8799 86.3542 32.1299 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 1 -0.07 -0.30 -0.04 -0.01 0.01 0.00 -0.00 -0.00 -0.01 4 6 -0.01 -0.11 0.12 -0.05 -0.03 -0.02 -0.05 -0.03 -0.03 5 6 0.04 -0.06 -0.05 0.04 0.01 0.02 0.04 0.01 0.02 6 6 0.08 -0.04 -0.06 -0.07 -0.05 -0.05 -0.07 -0.04 -0.05 7 6 -0.00 0.11 -0.13 0.04 0.03 0.01 0.04 0.03 0.02 8 6 -0.08 0.05 0.12 -0.08 -0.04 -0.04 -0.08 -0.04 -0.04 9 6 -0.11 0.04 0.11 0.03 0.02 0.03 0.03 0.02 0.03 10 1 -0.09 0.07 -0.02 0.28 0.16 0.16 0.28 0.16 0.17 11 1 -0.02 -0.13 0.18 0.10 0.05 0.07 0.10 0.05 0.07 12 1 -0.00 0.07 -0.17 0.33 0.18 0.19 0.33 0.18 0.19 13 1 0.03 -0.09 0.07 0.11 0.04 0.07 0.10 0.05 0.07 14 1 -0.03 0.08 -0.12 0.28 0.13 0.16 0.28 0.14 0.16 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 -0.11 0.07 0.07 0.01 -0.00 -0.01 -0.01 0.00 0.00 20 1 -0.05 0.04 0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 21 1 -0.11 0.08 0.06 -0.00 0.01 0.01 -0.01 0.01 0.01 22 6 0.07 -0.06 0.06 0.00 -0.00 0.00 0.01 -0.00 0.00 23 1 0.11 -0.08 0.06 -0.00 0.01 -0.01 0.01 -0.01 0.01 24 1 0.11 -0.07 0.07 0.01 -0.00 0.01 0.01 -0.00 0.00 25 1 0.05 -0.04 0.02 0.00 0.00 0.00 0.01 -0.00 0.00 26 1 0.07 0.30 -0.04 -0.01 0.01 -0.00 0.00 0.00 -0.01 27 6 0.01 0.11 0.12 -0.05 -0.03 0.02 0.05 0.03 -0.03 28 6 -0.04 0.06 -0.05 0.04 0.01 -0.02 -0.04 -0.01 0.02 29 6 -0.08 0.04 -0.06 -0.07 -0.05 0.05 0.07 0.04 -0.05 30 6 0.00 -0.11 -0.13 0.04 0.03 -0.01 -0.04 -0.03 0.02 31 6 0.08 -0.05 0.12 -0.08 -0.04 0.04 0.08 0.04 -0.04 32 6 0.11 -0.04 0.11 0.03 0.02 -0.03 -0.03 -0.02 0.03 33 1 0.09 -0.07 -0.02 0.28 0.16 -0.16 -0.28 -0.16 0.17 34 1 0.02 0.13 0.18 0.10 0.05 -0.07 -0.10 -0.05 0.07 35 1 0.00 -0.07 -0.17 0.33 0.18 -0.19 -0.33 -0.18 0.19 36 1 -0.03 0.09 0.07 0.11 0.04 -0.07 -0.10 -0.05 0.07 37 1 0.03 -0.08 -0.12 0.28 0.13 -0.16 -0.28 -0.14 0.16 31 32 33 A B A Frequencies -- 764.2221 776.8896 815.4090 Red. masses -- 1.9834 1.9766 6.7855 Frc consts -- 0.6825 0.7029 2.6582 IR Inten -- 14.9892 91.7054 22.0505 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 1 0.02 -0.04 0.02 -0.06 -0.06 -0.01 0.05 0.06 -0.04 4 6 0.11 0.06 0.06 0.12 0.06 0.07 0.06 0.02 0.04 5 6 -0.07 -0.01 -0.03 -0.05 -0.02 -0.03 0.01 -0.04 -0.01 6 6 -0.00 0.02 0.01 0.00 0.01 0.01 0.04 -0.05 -0.01 7 6 -0.07 -0.05 -0.03 -0.07 -0.04 -0.04 -0.02 0.02 -0.05 8 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.01 0.07 9 6 -0.05 -0.03 -0.04 -0.05 -0.03 -0.04 -0.05 0.01 0.04 10 1 0.04 0.02 0.03 0.02 0.01 0.01 -0.06 0.01 0.02 11 1 0.33 0.19 0.17 0.32 0.18 0.18 0.07 -0.04 0.15 12 1 0.26 0.12 0.16 0.27 0.14 0.17 0.09 0.06 0.01 13 1 0.32 0.20 0.16 0.30 0.17 0.17 0.08 -0.04 0.09 14 1 0.02 0.03 0.03 -0.00 0.01 0.00 -0.02 -0.03 -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 -0.00 -0.07 0.03 0.05 -0.09 0.06 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 -0.01 0.03 -0.05 -0.04 -0.09 0.09 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 -0.01 0.03 -0.05 0.04 0.09 -0.09 0.13 24 1 -0.01 0.01 -0.00 -0.07 0.03 -0.05 0.09 -0.06 0.13 25 1 -0.01 0.01 -0.01 -0.02 -0.03 -0.00 0.23 -0.18 0.25 26 1 -0.02 0.04 0.02 -0.06 -0.06 0.01 -0.05 -0.06 -0.04 27 6 -0.11 -0.06 0.06 0.12 0.06 -0.07 -0.06 -0.02 0.04 28 6 0.07 0.01 -0.03 -0.05 -0.02 0.03 -0.01 0.04 -0.01 29 6 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.04 0.05 -0.01 30 6 0.07 0.05 -0.03 -0.07 -0.04 0.04 0.02 -0.02 -0.05 31 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.04 -0.01 0.07 32 6 0.05 0.03 -0.04 -0.05 -0.03 0.04 0.05 -0.01 0.04 33 1 -0.04 -0.02 0.03 0.02 0.01 -0.01 0.06 -0.01 0.02 34 1 -0.33 -0.19 0.17 0.32 0.18 -0.18 -0.07 0.04 0.15 35 1 -0.26 -0.12 0.16 0.27 0.14 -0.17 -0.09 -0.06 0.01 36 1 -0.32 -0.20 0.16 0.30 0.17 -0.17 -0.08 0.04 0.09 37 1 -0.02 -0.03 0.03 -0.00 0.01 -0.00 0.02 0.03 -0.04 34 35 36 B A B Frequencies -- 857.9454 858.0876 862.5062 Red. masses -- 1.2496 1.2609 4.2991 Frc consts -- 0.5419 0.5470 1.8843 IR Inten -- 0.0904 0.0228 18.6687 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 1 0.00 0.00 0.01 -0.00 -0.03 0.02 -0.01 -0.14 0.28 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.00 5 6 -0.04 -0.02 -0.02 -0.05 -0.01 -0.02 -0.04 0.07 0.03 6 6 -0.04 -0.02 -0.02 -0.05 -0.01 -0.02 -0.06 0.10 0.01 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.04 8 6 0.04 0.02 0.02 0.04 0.02 0.02 0.06 -0.01 -0.10 9 6 0.04 0.02 0.02 0.04 0.02 0.02 0.04 -0.02 -0.05 10 1 -0.28 -0.15 -0.17 -0.27 -0.15 -0.17 0.09 0.01 -0.01 11 1 -0.26 -0.14 -0.16 -0.27 -0.14 -0.17 0.00 0.08 -0.15 12 1 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.06 -0.07 -0.01 13 1 0.28 0.15 0.16 0.27 0.16 0.15 -0.06 0.12 -0.13 14 1 0.28 0.14 0.16 0.27 0.14 0.17 -0.02 0.08 0.05 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 -0.26 0.14 0.16 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 0.09 -0.14 -0.14 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 0.09 -0.14 0.14 24 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.26 0.14 -0.16 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.11 0.06 26 1 0.00 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.14 -0.28 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.00 28 6 -0.04 -0.02 0.02 0.05 0.01 -0.02 -0.04 0.07 -0.03 29 6 -0.04 -0.02 0.02 0.05 0.01 -0.02 -0.06 0.10 -0.01 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.04 31 6 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.06 -0.01 0.10 32 6 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.04 -0.02 0.05 33 1 -0.28 -0.15 0.17 0.27 0.15 -0.17 0.09 0.01 0.01 34 1 -0.26 -0.14 0.16 0.27 0.14 -0.17 0.00 0.08 0.15 35 1 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.06 -0.07 0.01 36 1 0.28 0.15 -0.16 -0.27 -0.16 0.15 -0.06 0.12 0.13 37 1 0.28 0.14 -0.16 -0.27 -0.14 0.17 -0.02 0.08 -0.05 37 38 39 A B B Frequencies -- 879.6631 899.7441 927.4585 Red. masses -- 3.6158 2.9678 1.4909 Frc consts -- 1.6485 1.4156 0.7556 IR Inten -- 17.9735 78.3980 4.3372 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 1 -0.04 -0.42 0.19 -0.07 -0.24 0.12 0.00 -0.01 -0.01 4 6 -0.02 -0.06 0.01 0.02 -0.03 0.03 -0.01 -0.00 -0.00 5 6 -0.07 0.08 0.05 -0.03 0.06 0.04 0.01 0.01 0.01 6 6 -0.05 0.13 0.01 -0.04 0.07 -0.00 -0.00 0.00 -0.00 7 6 0.03 -0.03 0.03 -0.02 -0.04 -0.00 -0.02 -0.01 -0.01 8 6 0.04 -0.01 -0.08 0.03 -0.01 -0.05 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.04 0.03 0.01 -0.01 0.01 0.01 0.01 10 1 0.15 0.07 0.07 -0.09 -0.06 -0.08 -0.09 -0.05 -0.05 11 1 0.03 0.05 -0.10 0.07 0.06 -0.03 0.02 0.01 0.01 12 1 -0.08 -0.13 -0.08 0.16 0.04 0.07 0.10 0.04 0.05 13 1 -0.11 0.13 -0.21 0.02 0.13 -0.07 0.01 0.01 -0.00 14 1 -0.05 0.13 0.06 -0.17 0.00 -0.04 -0.09 -0.04 -0.05 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 -0.00 0.01 0.32 -0.16 -0.20 -0.22 0.21 0.01 20 1 -0.04 0.04 0.05 0.01 0.13 0.07 0.23 -0.14 -0.28 21 1 -0.00 0.01 0.01 -0.03 0.13 0.14 -0.36 0.24 0.10 22 6 0.02 -0.01 0.01 -0.02 -0.06 0.04 -0.02 0.00 -0.12 23 1 0.00 -0.01 0.01 -0.03 0.13 -0.14 -0.36 0.24 -0.10 24 1 -0.00 0.00 0.01 0.32 -0.16 0.20 -0.22 0.21 -0.01 25 1 0.04 -0.04 0.05 0.01 0.13 -0.07 0.23 -0.14 0.28 26 1 0.04 0.42 0.19 -0.07 -0.24 -0.12 0.00 -0.01 0.01 27 6 0.02 0.06 0.01 0.02 -0.03 -0.03 -0.01 -0.00 0.00 28 6 0.07 -0.08 0.05 -0.03 0.06 -0.04 0.01 0.01 -0.01 29 6 0.05 -0.13 0.01 -0.04 0.07 0.00 -0.00 0.00 0.00 30 6 -0.03 0.03 0.03 -0.02 -0.04 0.00 -0.02 -0.01 0.01 31 6 -0.04 0.01 -0.08 0.03 -0.01 0.05 -0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.04 0.03 0.01 0.01 0.01 0.01 -0.01 33 1 -0.15 -0.07 0.07 -0.09 -0.06 0.08 -0.09 -0.05 0.05 34 1 -0.03 -0.05 -0.10 0.07 0.06 0.03 0.02 0.01 -0.01 35 1 0.08 0.13 -0.08 0.16 0.04 -0.07 0.10 0.04 -0.05 36 1 0.11 -0.13 -0.21 0.02 0.13 0.07 0.01 0.01 0.00 37 1 0.05 -0.13 0.06 -0.17 0.00 0.04 -0.09 -0.04 0.05 40 41 42 A B A Frequencies -- 929.2598 937.8226 964.9830 Red. masses -- 1.4939 1.5373 2.3016 Frc consts -- 0.7601 0.7966 1.2628 IR Inten -- 1.4393 3.1152 0.0454 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 1 -0.05 -0.06 0.00 -0.06 -0.09 0.02 -0.04 -0.08 -0.12 4 6 -0.03 -0.02 -0.01 0.05 0.01 0.03 0.03 0.02 -0.00 5 6 0.05 0.04 0.04 -0.06 -0.02 -0.02 -0.02 -0.01 -0.01 6 6 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.00 7 6 -0.05 -0.03 -0.03 0.05 0.03 0.03 0.02 0.00 0.01 8 6 -0.00 -0.01 -0.02 0.02 0.00 -0.01 -0.02 -0.00 0.03 9 6 0.06 0.03 0.03 -0.06 -0.03 -0.04 -0.03 0.01 0.00 10 1 -0.30 -0.17 -0.19 0.31 0.17 0.18 0.06 0.06 0.05 11 1 0.06 0.04 0.02 -0.03 -0.01 -0.03 0.02 -0.02 0.05 12 1 0.32 0.16 0.19 -0.29 -0.16 -0.18 -0.06 -0.06 -0.06 13 1 0.01 0.03 -0.01 0.01 0.03 -0.01 0.02 -0.00 -0.00 14 1 -0.31 -0.13 -0.17 0.28 0.15 0.17 0.08 0.03 0.05 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 0.00 0.01 -0.02 -0.02 0.04 -0.03 -0.04 0.09 -0.10 20 1 0.04 -0.02 -0.04 0.07 -0.02 -0.07 0.35 -0.22 -0.37 21 1 -0.02 0.02 0.00 -0.11 0.09 0.05 -0.20 0.13 0.03 22 6 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.09 0.09 0.03 23 1 0.02 -0.02 0.00 -0.11 0.09 -0.05 0.20 -0.13 0.03 24 1 -0.00 -0.01 -0.02 -0.02 0.04 0.03 0.04 -0.09 -0.10 25 1 -0.04 0.02 -0.04 0.07 -0.02 0.07 -0.35 0.22 -0.37 26 1 0.05 0.06 0.00 -0.06 -0.09 -0.02 0.04 0.08 -0.12 27 6 0.03 0.02 -0.01 0.05 0.01 -0.03 -0.03 -0.02 -0.00 28 6 -0.05 -0.04 0.04 -0.06 -0.02 0.02 0.02 0.01 -0.01 29 6 0.01 -0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 30 6 0.05 0.03 -0.03 0.05 0.03 -0.03 -0.02 -0.00 0.01 31 6 0.00 0.01 -0.02 0.02 0.00 0.01 0.02 0.00 0.03 32 6 -0.06 -0.03 0.03 -0.06 -0.03 0.04 0.03 -0.01 0.00 33 1 0.30 0.17 -0.19 0.31 0.17 -0.18 -0.06 -0.06 0.05 34 1 -0.06 -0.04 0.02 -0.03 -0.01 0.03 -0.02 0.02 0.05 35 1 -0.32 -0.16 0.19 -0.29 -0.16 0.18 0.06 0.06 -0.06 36 1 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.02 0.00 -0.00 37 1 0.31 0.13 -0.17 0.28 0.15 -0.17 -0.08 -0.03 0.05 43 44 45 B A A Frequencies -- 987.2698 987.3292 1003.8635 Red. masses -- 1.3790 1.3788 1.3305 Frc consts -- 0.7920 0.7919 0.7900 IR Inten -- 0.0603 0.0742 1.3150 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 5 6 -0.05 -0.03 -0.03 -0.05 -0.03 -0.03 0.00 0.00 0.00 6 6 0.05 0.03 0.03 0.05 0.03 0.03 -0.01 -0.00 -0.00 7 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.01 8 6 -0.05 -0.03 -0.03 -0.05 -0.03 -0.03 -0.00 -0.00 -0.01 9 6 0.05 0.03 0.03 0.05 0.03 0.03 0.00 -0.00 -0.00 10 1 -0.26 -0.14 -0.16 -0.26 -0.14 -0.16 -0.01 -0.01 -0.00 11 1 0.30 0.15 0.18 0.30 0.15 0.18 0.05 0.03 0.02 12 1 -0.04 -0.03 -0.04 -0.04 -0.02 -0.03 -0.06 -0.03 -0.03 13 1 -0.25 -0.13 -0.15 -0.25 -0.13 -0.15 0.05 0.03 0.04 14 1 0.28 0.12 0.17 0.28 0.12 0.17 -0.02 -0.01 -0.01 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 0.37 -0.16 -0.28 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 -0.17 0.28 0.27 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 0.17 -0.28 0.27 24 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.37 0.16 -0.28 25 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.05 -0.22 0.06 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 28 6 -0.05 -0.03 0.03 0.05 0.03 -0.03 -0.00 -0.00 0.00 29 6 0.05 0.03 -0.03 -0.05 -0.03 0.03 0.01 0.00 -0.00 30 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 31 6 -0.05 -0.03 0.03 0.05 0.03 -0.03 0.00 0.00 -0.01 32 6 0.05 0.03 -0.03 -0.05 -0.03 0.03 -0.00 0.00 -0.00 33 1 -0.26 -0.14 0.16 0.26 0.14 -0.16 0.01 0.01 -0.00 34 1 0.30 0.15 -0.18 -0.30 -0.15 0.18 -0.05 -0.03 0.02 35 1 -0.04 -0.03 0.04 0.04 0.02 -0.03 0.06 0.03 -0.03 36 1 -0.25 -0.13 0.15 0.25 0.13 -0.15 -0.05 -0.03 0.04 37 1 0.28 0.12 -0.17 -0.28 -0.12 0.17 0.02 0.01 -0.01 46 47 48 A B B Frequencies -- 1005.5526 1005.6362 1018.5545 Red. masses -- 1.3119 1.3358 5.6942 Frc consts -- 0.7815 0.7959 3.4806 IR Inten -- 0.6405 0.5573 5.7684 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 0.13 2 6 0.02 0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.08 -0.13 3 1 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.05 -0.00 -0.11 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.00 5 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.10 -0.03 -0.19 6 6 0.05 0.03 0.03 0.05 0.03 0.03 0.02 0.01 -0.00 7 6 -0.05 -0.03 -0.04 -0.05 -0.02 -0.04 -0.01 -0.18 0.16 8 6 0.04 0.02 0.03 0.05 0.02 0.02 -0.00 0.01 0.03 9 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.14 0.20 0.01 10 1 0.11 0.06 0.07 0.12 0.05 0.07 -0.03 0.28 0.04 11 1 -0.25 -0.14 -0.15 -0.25 -0.14 -0.16 -0.09 -0.02 -0.01 12 1 0.32 0.17 0.18 0.32 0.18 0.18 0.08 -0.18 0.19 13 1 -0.30 -0.16 -0.17 -0.31 -0.15 -0.17 -0.05 -0.03 -0.11 14 1 0.16 0.07 0.10 0.16 0.07 0.11 0.24 0.01 -0.12 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 0.06 -0.02 -0.06 -0.01 0.00 0.01 0.08 -0.03 -0.07 20 1 0.03 0.03 -0.01 -0.00 -0.01 -0.00 0.03 0.05 -0.00 21 1 -0.04 0.06 0.05 0.00 -0.01 -0.01 -0.01 0.05 0.06 22 6 0.01 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 23 1 0.04 -0.06 0.05 0.00 -0.01 0.01 -0.01 0.05 -0.06 24 1 -0.06 0.02 -0.06 -0.01 0.00 -0.01 0.08 -0.03 0.07 25 1 -0.03 -0.03 -0.01 -0.00 -0.01 0.00 0.03 0.05 0.00 26 1 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.05 -0.00 0.11 27 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.00 28 6 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.10 -0.03 0.19 29 6 -0.05 -0.03 0.03 0.05 0.03 -0.03 0.02 0.01 0.00 30 6 0.05 0.03 -0.04 -0.05 -0.02 0.04 -0.01 -0.18 -0.16 31 6 -0.04 -0.02 0.03 0.05 0.02 -0.02 -0.00 0.01 -0.03 32 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.14 0.20 -0.01 33 1 -0.11 -0.06 0.07 0.12 0.05 -0.07 -0.03 0.28 -0.04 34 1 0.25 0.14 -0.15 -0.25 -0.14 0.16 -0.09 -0.02 0.01 35 1 -0.32 -0.17 0.18 0.32 0.18 -0.18 0.08 -0.18 -0.19 36 1 0.30 0.16 -0.17 -0.31 -0.15 0.17 -0.05 -0.03 0.11 37 1 -0.16 -0.07 0.10 0.16 0.07 -0.11 0.24 0.01 0.12 49 50 51 A B A Frequencies -- 1019.2104 1023.3097 1044.1767 Red. masses -- 6.2419 6.0811 2.8416 Frc consts -- 3.8202 3.7519 1.8254 IR Inten -- 0.3925 30.6602 28.4548 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 1 0.04 -0.02 0.00 0.09 0.03 -0.23 -0.12 0.01 -0.01 4 6 -0.01 -0.01 -0.01 0.05 0.06 -0.03 0.02 -0.01 0.05 5 6 0.15 -0.03 -0.22 -0.10 0.02 0.11 0.04 -0.06 -0.04 6 6 -0.00 0.02 -0.00 0.05 -0.06 -0.02 -0.08 0.09 0.06 7 6 -0.01 -0.21 0.20 0.01 0.07 -0.09 -0.00 0.06 -0.04 8 6 0.01 -0.00 -0.01 -0.06 0.02 0.11 0.10 -0.05 -0.11 9 6 -0.14 0.24 0.03 0.04 -0.11 -0.04 -0.05 0.00 0.05 10 1 -0.18 0.23 0.01 0.21 0.00 -0.05 -0.07 -0.05 0.30 11 1 -0.01 0.02 -0.01 -0.11 -0.03 0.08 0.16 -0.25 -0.05 12 1 0.01 -0.22 0.21 0.09 0.04 -0.12 -0.04 0.09 -0.02 13 1 -0.00 0.02 -0.05 0.02 -0.06 -0.09 -0.18 0.00 0.30 14 1 0.16 -0.04 -0.23 0.00 0.08 0.17 0.15 -0.23 0.06 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 0.02 -0.01 -0.01 0.15 -0.05 -0.13 -0.03 0.02 0.02 20 1 -0.00 0.02 0.01 0.05 0.10 0.01 0.01 -0.02 -0.02 21 1 -0.00 0.01 0.01 -0.03 0.10 0.10 0.00 -0.01 -0.02 22 6 0.01 0.00 -0.00 -0.02 -0.03 0.01 -0.01 -0.00 0.00 23 1 0.00 -0.01 0.01 -0.03 0.10 -0.10 -0.00 0.01 -0.02 24 1 -0.02 0.01 -0.01 0.15 -0.05 0.13 0.03 -0.02 0.02 25 1 0.00 -0.02 0.01 0.05 0.10 -0.01 -0.01 0.02 -0.02 26 1 -0.04 0.02 0.00 0.09 0.03 0.23 0.12 -0.01 -0.01 27 6 0.01 0.01 -0.01 0.05 0.06 0.03 -0.02 0.01 0.05 28 6 -0.15 0.03 -0.22 -0.10 0.02 -0.11 -0.04 0.06 -0.04 29 6 0.00 -0.02 -0.00 0.05 -0.06 0.02 0.08 -0.09 0.06 30 6 0.01 0.21 0.20 0.01 0.07 0.09 0.00 -0.06 -0.04 31 6 -0.01 0.00 -0.01 -0.06 0.02 -0.11 -0.10 0.05 -0.11 32 6 0.14 -0.24 0.03 0.04 -0.11 0.04 0.05 -0.00 0.05 33 1 0.18 -0.23 0.01 0.21 0.00 0.05 0.07 0.05 0.30 34 1 0.01 -0.02 -0.01 -0.11 -0.03 -0.08 -0.16 0.25 -0.05 35 1 -0.01 0.22 0.21 0.09 0.04 0.12 0.04 -0.09 -0.02 36 1 0.00 -0.02 -0.05 0.02 -0.06 0.09 0.18 -0.00 0.30 37 1 -0.16 0.04 -0.23 0.00 0.08 -0.17 -0.15 0.23 0.06 52 53 54 B A A Frequencies -- 1049.3924 1054.9027 1065.2221 Red. masses -- 2.1331 3.3026 3.3903 Frc consts -- 1.3840 2.1654 2.2666 IR Inten -- 4.0837 105.1224 256.4014 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 1 -0.03 -0.04 0.07 -0.30 -0.17 -0.01 0.08 -0.05 -0.08 4 6 -0.01 -0.00 -0.00 0.05 0.01 0.05 0.01 0.01 -0.06 5 6 -0.04 0.06 0.01 -0.03 0.02 -0.02 0.01 -0.03 0.04 6 6 0.08 -0.08 -0.06 0.03 -0.02 -0.02 -0.04 0.04 0.02 7 6 -0.01 -0.06 0.06 -0.01 -0.04 0.04 0.03 0.01 -0.06 8 6 -0.07 0.06 0.07 -0.02 0.03 0.01 0.00 -0.04 0.03 9 6 0.04 -0.01 -0.05 -0.01 -0.02 -0.03 -0.04 0.05 0.01 10 1 0.11 0.06 -0.25 0.16 0.09 -0.04 -0.05 0.05 0.02 11 1 -0.16 0.32 -0.02 -0.09 0.16 -0.06 0.07 -0.28 0.12 12 1 -0.01 -0.05 0.09 -0.02 -0.01 0.07 0.15 -0.09 -0.16 13 1 0.16 -0.00 -0.30 0.04 -0.01 -0.15 -0.05 0.03 0.08 14 1 -0.10 0.31 -0.08 0.06 0.23 0.00 0.04 -0.31 0.11 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 -0.02 0.01 0.02 0.03 -0.06 0.06 0.08 -0.08 0.01 20 1 -0.01 -0.02 -0.00 -0.18 0.09 0.18 -0.16 0.11 0.18 21 1 0.00 -0.01 -0.01 0.15 -0.11 -0.05 0.13 -0.07 -0.03 22 6 0.00 0.00 -0.00 0.02 -0.04 -0.04 0.02 -0.03 -0.05 23 1 0.00 -0.01 0.01 -0.15 0.11 -0.05 -0.13 0.07 -0.03 24 1 -0.02 0.01 -0.02 -0.03 0.06 0.06 -0.08 0.08 0.01 25 1 -0.01 -0.02 0.00 0.18 -0.09 0.18 0.16 -0.11 0.18 26 1 -0.03 -0.04 -0.07 0.30 0.17 -0.01 -0.08 0.05 -0.08 27 6 -0.01 -0.00 0.00 -0.05 -0.01 0.05 -0.01 -0.01 -0.06 28 6 -0.04 0.06 -0.01 0.03 -0.02 -0.02 -0.01 0.03 0.04 29 6 0.08 -0.08 0.06 -0.03 0.02 -0.02 0.04 -0.04 0.02 30 6 -0.01 -0.06 -0.06 0.01 0.04 0.04 -0.03 -0.01 -0.06 31 6 -0.07 0.06 -0.07 0.02 -0.03 0.01 -0.00 0.04 0.03 32 6 0.04 -0.01 0.05 0.01 0.02 -0.03 0.04 -0.05 0.01 33 1 0.11 0.06 0.25 -0.16 -0.09 -0.04 0.05 -0.05 0.02 34 1 -0.16 0.32 0.02 0.09 -0.16 -0.06 -0.07 0.28 0.12 35 1 -0.01 -0.05 -0.09 0.02 0.01 0.07 -0.15 0.09 -0.16 36 1 0.16 -0.00 0.30 -0.04 0.01 -0.15 0.05 -0.03 0.08 37 1 -0.10 0.31 0.08 -0.06 -0.23 0.00 -0.04 0.31 0.11 55 56 57 B A B Frequencies -- 1100.0214 1110.0295 1179.9782 Red. masses -- 1.6195 1.7788 1.1605 Frc consts -- 1.1546 1.2913 0.9520 IR Inten -- 13.1363 20.3867 1.2950 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 1 0.06 0.06 -0.05 0.06 -0.04 -0.07 -0.02 -0.04 -0.02 4 6 -0.02 0.02 0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 5 6 0.02 0.03 -0.07 0.02 0.04 -0.07 -0.00 0.01 -0.00 6 6 0.02 -0.05 0.01 0.02 -0.05 0.01 -0.01 -0.01 0.03 7 6 -0.04 0.04 0.03 -0.04 0.04 0.03 0.03 -0.03 -0.03 8 6 0.03 0.01 -0.06 0.03 0.00 -0.05 -0.01 0.03 -0.01 9 6 0.02 -0.07 0.04 0.01 -0.06 0.05 -0.01 -0.00 0.01 10 1 -0.07 -0.17 0.27 -0.10 -0.18 0.29 -0.05 -0.04 0.11 11 1 -0.01 0.15 -0.12 -0.00 0.11 -0.09 -0.09 0.30 -0.11 12 1 -0.25 0.22 0.22 -0.23 0.22 0.20 0.29 -0.26 -0.25 13 1 -0.04 -0.11 0.15 -0.05 -0.12 0.18 -0.12 -0.12 0.31 14 1 -0.03 0.31 -0.15 -0.05 0.29 -0.16 -0.04 0.14 -0.05 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 0.04 -0.01 -0.04 0.01 -0.01 -0.00 -0.04 0.01 0.04 20 1 0.02 0.03 -0.00 -0.02 0.02 0.03 -0.02 -0.03 -0.00 21 1 -0.02 0.03 0.04 0.02 -0.01 -0.00 0.02 -0.03 -0.04 22 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 23 1 -0.02 0.03 -0.04 -0.02 0.01 -0.00 0.02 -0.03 0.04 24 1 0.04 -0.01 0.04 -0.01 0.01 -0.00 -0.04 0.01 -0.04 25 1 0.02 0.03 0.00 0.02 -0.02 0.03 -0.02 -0.03 0.00 26 1 0.06 0.06 0.05 -0.06 0.04 -0.07 -0.02 -0.04 0.02 27 6 -0.02 0.02 -0.03 0.03 -0.02 0.00 0.00 -0.00 0.00 28 6 0.02 0.03 0.07 -0.02 -0.04 -0.07 -0.00 0.01 0.00 29 6 0.02 -0.05 -0.01 -0.02 0.05 0.01 -0.01 -0.01 -0.03 30 6 -0.04 0.04 -0.03 0.04 -0.04 0.03 0.03 -0.03 0.03 31 6 0.03 0.01 0.06 -0.03 -0.00 -0.05 -0.01 0.03 0.01 32 6 0.02 -0.07 -0.04 -0.01 0.06 0.05 -0.01 -0.00 -0.01 33 1 -0.07 -0.17 -0.27 0.10 0.18 0.29 -0.05 -0.04 -0.11 34 1 -0.01 0.15 0.12 0.00 -0.11 -0.09 -0.09 0.30 0.11 35 1 -0.25 0.22 -0.22 0.23 -0.22 0.20 0.29 -0.26 0.25 36 1 -0.04 -0.11 -0.15 0.05 0.12 0.18 -0.12 -0.12 -0.31 37 1 -0.03 0.31 0.15 0.05 -0.29 -0.16 -0.04 0.14 0.05 58 59 60 A B B Frequencies -- 1180.2022 1183.6990 1199.3366 Red. masses -- 1.1325 2.1623 1.1389 Frc consts -- 0.9294 1.7851 0.9652 IR Inten -- 0.4221 65.7914 0.2525 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 1 0.00 0.01 0.00 0.10 0.17 0.13 -0.01 -0.01 -0.02 4 6 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 5 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 6 6 -0.01 -0.01 0.03 -0.01 0.01 0.01 -0.01 -0.01 0.03 7 6 0.03 -0.03 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.00 8 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 0.01 -0.03 0.01 9 6 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 -0.04 10 1 -0.04 -0.03 0.09 0.02 0.03 -0.07 0.12 0.13 -0.32 11 1 -0.09 0.30 -0.11 -0.02 0.07 -0.03 0.10 -0.32 0.12 12 1 0.30 -0.27 -0.26 0.12 -0.11 -0.10 -0.01 0.01 0.01 13 1 -0.12 -0.12 0.31 -0.04 -0.03 0.09 -0.11 -0.10 0.27 14 1 -0.04 0.13 -0.04 -0.01 0.01 -0.00 -0.09 0.33 -0.11 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 0.25 -0.09 -0.25 -0.01 0.00 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 -0.12 0.22 0.26 0.01 -0.01 -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 -0.12 0.22 -0.26 0.01 -0.01 0.01 24 1 0.00 -0.00 -0.00 0.25 -0.09 0.25 -0.01 0.00 -0.01 25 1 -0.00 0.00 -0.00 0.12 0.23 -0.02 -0.01 -0.01 -0.00 26 1 -0.00 -0.01 0.00 0.10 0.17 -0.13 -0.01 -0.01 0.02 27 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 28 6 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 29 6 0.01 0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 30 6 -0.03 0.03 -0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 31 6 0.01 -0.03 -0.01 -0.00 0.01 0.00 0.01 -0.03 -0.01 32 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.02 0.04 33 1 0.04 0.03 0.09 0.02 0.03 0.07 0.12 0.13 0.32 34 1 0.09 -0.30 -0.11 -0.02 0.07 0.03 0.10 -0.32 -0.12 35 1 -0.30 0.27 -0.26 0.12 -0.11 0.10 -0.01 0.01 -0.01 36 1 0.12 0.12 0.31 -0.04 -0.03 -0.09 -0.11 -0.10 -0.27 37 1 0.04 -0.13 -0.04 -0.01 0.01 0.00 -0.09 0.33 0.11 61 62 63 A B A Frequencies -- 1199.5150 1223.6092 1225.9573 Red. masses -- 1.1435 2.1760 2.8748 Frc consts -- 0.9694 1.9195 2.5457 IR Inten -- 3.1508 3.3374 132.6287 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 1 -0.00 0.01 -0.01 0.18 0.36 -0.32 0.15 0.26 -0.26 4 6 0.00 -0.02 0.01 -0.02 -0.10 0.15 -0.02 -0.14 0.16 5 6 -0.01 0.03 -0.01 0.01 -0.05 0.02 0.01 -0.05 0.02 6 6 -0.02 -0.00 0.03 -0.02 0.06 -0.02 -0.02 0.07 -0.03 7 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 8 6 0.01 -0.03 0.01 0.03 0.00 -0.05 0.03 0.01 -0.06 9 6 0.01 0.02 -0.04 0.01 -0.02 -0.00 0.00 -0.02 0.02 10 1 0.13 0.13 -0.33 0.11 0.07 -0.25 0.09 0.06 -0.22 11 1 0.10 -0.32 0.11 -0.03 0.19 -0.12 -0.03 0.22 -0.14 12 1 -0.01 0.00 0.01 0.04 -0.05 -0.03 0.01 -0.02 -0.00 13 1 -0.11 -0.10 0.27 0.02 0.10 -0.13 0.04 0.14 -0.21 14 1 -0.09 0.33 -0.11 -0.02 0.05 -0.01 -0.03 0.08 -0.02 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 -0.01 0.01 -0.00 -0.04 -0.01 0.06 -0.09 0.11 -0.02 20 1 0.01 -0.01 -0.01 -0.08 0.02 0.07 0.08 -0.05 -0.07 21 1 -0.02 0.01 0.00 0.03 -0.01 -0.01 -0.14 0.06 0.00 22 6 -0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 0.05 23 1 0.02 -0.01 0.00 0.03 -0.01 0.01 0.14 -0.06 0.00 24 1 0.01 -0.01 -0.00 -0.04 -0.01 -0.06 0.09 -0.11 -0.02 25 1 -0.01 0.01 -0.01 -0.08 0.02 -0.07 -0.08 0.05 -0.07 26 1 0.00 -0.01 -0.01 0.18 0.36 0.32 -0.15 -0.26 -0.26 27 6 -0.00 0.02 0.01 -0.02 -0.10 -0.15 0.02 0.14 0.16 28 6 0.01 -0.03 -0.01 0.01 -0.05 -0.02 -0.01 0.05 0.02 29 6 0.02 0.00 0.03 -0.02 0.06 0.02 0.02 -0.07 -0.03 30 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 31 6 -0.01 0.03 0.01 0.03 0.00 0.05 -0.03 -0.01 -0.06 32 6 -0.01 -0.02 -0.04 0.01 -0.02 0.00 -0.00 0.02 0.02 33 1 -0.13 -0.13 -0.33 0.11 0.07 0.25 -0.09 -0.06 -0.22 34 1 -0.10 0.32 0.11 -0.03 0.19 0.12 0.03 -0.22 -0.14 35 1 0.01 -0.00 0.01 0.04 -0.05 0.03 -0.01 0.02 -0.00 36 1 0.11 0.10 0.27 0.02 0.10 0.13 -0.04 -0.14 -0.21 37 1 0.09 -0.33 -0.11 -0.02 0.05 0.01 0.03 -0.08 -0.02 64 65 66 B A B Frequencies -- 1239.5159 1241.4837 1274.1271 Red. masses -- 2.9954 2.4350 1.7201 Frc consts -- 2.7115 2.2112 1.6452 IR Inten -- 46.0981 209.3576 32.7228 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 1 -0.12 -0.19 0.07 0.07 0.13 -0.35 0.38 0.45 0.26 4 6 0.01 0.01 -0.04 -0.02 -0.03 0.06 -0.01 0.09 -0.01 5 6 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 6 6 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.02 -0.02 -0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 8 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.02 9 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.04 10 1 -0.04 -0.03 0.08 0.06 0.03 -0.14 0.02 0.01 0.00 11 1 0.01 -0.04 0.03 -0.01 0.07 -0.05 -0.01 -0.01 0.02 12 1 -0.02 0.02 0.02 0.02 -0.02 -0.01 0.03 -0.02 -0.03 13 1 0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.03 -0.08 0.13 14 1 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.04 -0.12 0.04 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 -0.04 -0.10 0.17 0.20 -0.24 0.05 -0.04 -0.00 0.06 20 1 -0.30 0.23 0.34 -0.15 0.09 0.13 -0.06 -0.02 0.04 21 1 0.09 0.09 0.15 0.31 -0.13 0.01 0.01 -0.02 -0.03 22 6 -0.09 0.07 0.03 0.02 -0.02 -0.10 0.00 0.02 0.00 23 1 0.09 0.09 -0.15 -0.31 0.13 0.01 0.01 -0.02 0.03 24 1 -0.04 -0.10 -0.17 -0.20 0.24 0.05 -0.04 -0.00 -0.06 25 1 -0.30 0.23 -0.34 0.15 -0.09 0.13 -0.06 -0.02 -0.04 26 1 -0.12 -0.19 -0.07 -0.07 -0.13 -0.35 0.38 0.45 -0.26 27 6 0.01 0.01 0.04 0.02 0.03 0.06 -0.01 0.09 0.01 28 6 -0.01 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 29 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.02 0.01 30 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 31 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.02 -0.02 32 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.04 33 1 -0.04 -0.03 -0.08 -0.06 -0.03 -0.14 0.02 0.01 -0.00 34 1 0.01 -0.04 -0.03 0.01 -0.07 -0.05 -0.01 -0.01 -0.02 35 1 -0.02 0.02 -0.02 -0.02 0.02 -0.01 0.03 -0.02 0.03 36 1 0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.03 -0.08 -0.13 37 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.04 -0.12 -0.04 67 68 69 A B A Frequencies -- 1314.1154 1316.7997 1348.1547 Red. masses -- 3.3495 2.5030 1.3485 Frc consts -- 3.4080 2.5571 1.4441 IR Inten -- 0.0005 2.9750 1.5872 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 0.06 -0.04 2 6 0.02 -0.07 0.06 -0.05 0.04 -0.07 -0.02 -0.06 -0.04 3 1 -0.09 -0.11 -0.39 0.20 0.26 0.42 0.35 0.32 0.47 4 6 -0.12 0.15 0.07 0.10 -0.11 -0.05 -0.01 0.01 0.02 5 6 0.03 -0.08 0.01 -0.02 0.06 -0.01 0.01 -0.04 0.02 6 6 0.05 0.01 -0.10 -0.04 -0.01 0.08 0.01 0.02 -0.03 7 6 -0.06 0.05 0.05 0.05 -0.04 -0.04 -0.03 0.02 0.03 8 6 0.03 -0.10 0.04 -0.03 0.08 -0.03 0.01 -0.03 0.01 9 6 0.05 0.02 -0.10 -0.04 -0.01 0.08 0.01 0.02 -0.04 10 1 0.05 0.01 -0.09 -0.03 -0.01 0.08 -0.03 -0.03 0.10 11 1 -0.06 0.19 -0.07 0.05 -0.16 0.06 -0.00 0.01 -0.00 12 1 0.07 -0.06 -0.06 -0.05 0.04 0.04 0.05 -0.04 -0.04 13 1 -0.09 -0.13 0.27 0.07 0.11 -0.22 -0.00 0.00 0.00 14 1 0.07 -0.19 0.05 -0.06 0.16 -0.04 -0.03 0.12 -0.03 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 -0.05 0.06 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 20 1 0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.01 21 1 -0.07 0.03 -0.01 0.00 -0.02 -0.02 0.02 -0.00 0.01 22 6 -0.01 0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 23 1 0.07 -0.03 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.01 24 1 0.05 -0.06 -0.01 -0.01 0.00 -0.01 -0.00 0.02 0.01 25 1 -0.02 0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.01 26 1 0.09 0.11 -0.39 0.20 0.26 -0.42 -0.35 -0.32 0.47 27 6 0.12 -0.15 0.07 0.10 -0.11 0.05 0.01 -0.01 0.02 28 6 -0.03 0.08 0.01 -0.02 0.06 0.01 -0.01 0.04 0.02 29 6 -0.05 -0.01 -0.10 -0.04 -0.01 -0.08 -0.01 -0.02 -0.03 30 6 0.06 -0.05 0.05 0.05 -0.04 0.04 0.03 -0.02 0.03 31 6 -0.03 0.10 0.04 -0.03 0.08 0.03 -0.01 0.03 0.01 32 6 -0.05 -0.02 -0.10 -0.04 -0.01 -0.08 -0.01 -0.02 -0.04 33 1 -0.05 -0.01 -0.09 -0.03 -0.01 -0.08 0.03 0.03 0.10 34 1 0.06 -0.19 -0.07 0.05 -0.16 -0.06 0.00 -0.01 -0.00 35 1 -0.07 0.06 -0.06 -0.05 0.04 -0.04 -0.05 0.04 -0.04 36 1 0.09 0.13 0.27 0.07 0.11 0.22 0.00 -0.00 0.00 37 1 -0.07 0.19 0.05 -0.06 0.16 0.04 0.03 -0.12 -0.03 70 71 72 B A B Frequencies -- 1351.7096 1353.4664 1395.6590 Red. masses -- 1.7620 1.5352 1.4005 Frc consts -- 1.8969 1.6569 1.6073 IR Inten -- 5.5291 0.0519 4.4365 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 1 -0.00 -0.02 0.23 -0.24 -0.24 -0.04 -0.05 -0.16 0.51 4 6 0.01 -0.02 0.00 0.02 -0.03 -0.01 -0.03 0.00 0.04 5 6 0.02 -0.09 0.05 0.01 -0.07 0.04 -0.00 -0.00 0.01 6 6 0.01 0.03 -0.04 -0.00 0.02 -0.02 0.01 0.02 -0.04 7 6 -0.06 0.05 0.05 -0.04 0.04 0.04 0.00 -0.00 -0.00 8 6 0.01 -0.04 0.02 0.00 -0.02 0.01 0.02 -0.04 0.01 9 6 0.02 0.05 -0.07 0.01 0.04 -0.05 -0.01 0.00 0.02 10 1 -0.14 -0.11 0.34 -0.14 -0.11 0.31 0.06 0.08 -0.17 11 1 0.03 -0.10 0.04 0.03 -0.12 0.05 -0.06 0.20 -0.08 12 1 0.14 -0.12 -0.12 0.12 -0.11 -0.11 -0.09 0.08 0.08 13 1 0.04 0.07 -0.14 0.05 0.08 -0.16 -0.07 -0.06 0.16 14 1 -0.12 0.38 -0.11 -0.11 0.34 -0.11 0.02 -0.10 0.04 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 -0.00 0.00 0.02 -0.01 0.00 0.11 -0.04 -0.02 20 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.06 -0.10 21 1 0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.06 -0.10 -0.04 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 -0.02 0.01 -0.00 0.06 -0.10 0.04 24 1 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.11 -0.04 0.02 25 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.06 0.10 26 1 -0.00 -0.02 -0.23 0.24 0.24 -0.04 -0.05 -0.16 -0.51 27 6 0.01 -0.02 -0.00 -0.02 0.03 -0.01 -0.03 0.00 -0.04 28 6 0.02 -0.09 -0.05 -0.01 0.07 0.04 -0.00 -0.00 -0.01 29 6 0.01 0.03 0.04 0.00 -0.02 -0.02 0.01 0.02 0.04 30 6 -0.06 0.05 -0.05 0.04 -0.04 0.04 0.00 -0.00 0.00 31 6 0.01 -0.04 -0.02 -0.00 0.02 0.01 0.02 -0.04 -0.01 32 6 0.02 0.05 0.07 -0.01 -0.04 -0.05 -0.01 0.00 -0.02 33 1 -0.14 -0.11 -0.34 0.14 0.11 0.31 0.06 0.08 0.17 34 1 0.03 -0.10 -0.04 -0.03 0.12 0.05 -0.06 0.20 0.08 35 1 0.14 -0.12 0.12 -0.12 0.11 -0.11 -0.09 0.08 -0.08 36 1 0.04 0.07 0.14 -0.05 -0.08 -0.16 -0.07 -0.06 -0.16 37 1 -0.12 0.38 0.11 0.11 -0.34 -0.11 0.02 -0.10 -0.04 73 74 75 A B A Frequencies -- 1399.9681 1402.8521 1413.2950 Red. masses -- 1.4186 1.3432 1.2578 Frc consts -- 1.6382 1.5574 1.4803 IR Inten -- 4.1191 42.0567 19.0655 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 1 -0.22 -0.31 0.44 0.02 0.05 -0.15 0.03 0.04 -0.02 4 6 -0.03 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.01 0.02 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.00 7 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.02 -0.04 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 9 6 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.05 0.07 -0.16 -0.01 -0.02 0.04 -0.00 -0.00 0.01 11 1 -0.06 0.19 -0.08 0.02 -0.06 0.02 0.00 -0.01 0.00 12 1 -0.09 0.08 0.08 0.03 -0.02 -0.02 0.00 -0.00 -0.00 13 1 -0.06 -0.05 0.14 0.02 0.01 -0.04 0.00 0.00 -0.00 14 1 0.02 -0.10 0.04 -0.00 0.02 -0.01 0.00 -0.00 0.00 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 0.05 -0.04 0.00 0.37 -0.11 -0.13 0.37 -0.04 -0.21 20 1 0.01 -0.02 -0.03 0.13 -0.13 -0.31 0.14 -0.13 -0.30 21 1 0.04 -0.03 -0.00 0.20 -0.31 -0.12 0.14 -0.35 -0.19 22 6 0.01 -0.01 -0.00 -0.08 0.06 -0.05 0.06 -0.05 0.07 23 1 -0.04 0.03 -0.00 0.20 -0.31 0.12 -0.14 0.35 -0.19 24 1 -0.05 0.04 0.00 0.37 -0.11 0.13 -0.37 0.04 -0.21 25 1 -0.01 0.02 -0.03 0.13 -0.13 0.31 -0.14 0.13 -0.30 26 1 0.22 0.31 0.44 0.02 0.05 0.15 -0.03 -0.04 -0.02 27 6 0.03 0.01 0.03 0.01 0.00 0.01 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.01 -0.02 -0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 30 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.02 0.04 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 32 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.05 -0.07 -0.16 -0.01 -0.02 -0.04 0.00 0.00 0.01 34 1 0.06 -0.19 -0.08 0.02 -0.06 -0.02 -0.00 0.01 0.00 35 1 0.09 -0.08 0.08 0.03 -0.02 0.02 -0.00 0.00 -0.00 36 1 0.06 0.05 0.14 0.02 0.01 0.04 -0.00 -0.00 -0.00 37 1 -0.02 0.10 0.04 -0.00 0.02 0.01 -0.00 0.00 0.00 76 77 78 A B A Frequencies -- 1469.7439 1476.1499 1488.3489 Red. masses -- 1.0443 1.0521 2.0875 Frc consts -- 1.3291 1.3507 2.7244 IR Inten -- 0.1261 2.5012 8.9514 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 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 -0.12 0.18 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 0.06 0.06 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.06 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 0.06 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.05 0.05 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.06 -0.07 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.06 0.02 10 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 -0.01 -0.14 11 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.11 -0.26 0.04 12 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.27 -0.25 -0.24 13 1 -0.00 0.00 0.00 0.01 0.00 -0.01 0.12 0.04 -0.23 14 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 -0.14 -0.01 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 -0.24 0.21 -0.12 -0.07 -0.25 0.37 0.00 -0.03 0.04 20 1 0.29 0.41 -0.03 0.13 -0.09 -0.25 0.02 -0.01 -0.04 21 1 0.30 -0.16 0.11 0.25 0.18 0.34 0.04 0.01 0.04 22 6 0.03 0.03 0.00 -0.02 0.01 0.03 0.00 -0.00 -0.00 23 1 -0.30 0.16 0.11 0.25 0.18 -0.34 -0.04 -0.01 0.04 24 1 0.24 -0.21 -0.12 -0.07 -0.25 -0.37 -0.00 0.03 0.04 25 1 -0.29 -0.41 -0.03 0.13 -0.09 0.25 -0.02 0.01 -0.04 26 1 0.01 0.01 0.00 -0.00 0.00 0.00 0.05 0.12 0.18 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.06 0.06 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.06 29 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.06 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.05 0.05 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.07 32 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.06 0.02 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.09 0.01 -0.14 34 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.11 0.26 0.04 35 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.27 0.25 -0.24 36 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.12 -0.04 -0.23 37 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.14 -0.01 79 80 81 B A B Frequencies -- 1488.4637 1490.6516 1491.5169 Red. masses -- 1.8104 1.0718 1.1390 Frc consts -- 2.3632 1.4032 1.4929 IR Inten -- 8.4687 0.0012 8.7259 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 1 -0.04 -0.11 0.17 0.01 0.01 -0.02 -0.01 -0.03 0.07 4 6 -0.06 0.05 0.05 0.00 -0.00 -0.00 -0.02 0.02 0.02 5 6 0.02 0.02 -0.05 -0.00 -0.00 0.00 0.01 0.01 -0.02 6 6 0.00 -0.06 0.05 0.00 0.00 -0.00 0.00 -0.02 0.02 7 6 -0.05 0.04 0.05 0.00 -0.00 -0.00 -0.02 0.02 0.02 8 6 0.01 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.02 -0.02 9 6 0.02 -0.05 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.01 10 1 0.07 -0.01 -0.12 -0.01 -0.00 0.01 0.03 -0.00 -0.04 11 1 0.10 -0.22 0.03 -0.01 0.01 -0.00 0.03 -0.07 0.01 12 1 0.23 -0.21 -0.20 -0.01 0.01 0.01 0.08 -0.07 -0.07 13 1 0.10 0.03 -0.20 -0.01 -0.00 0.01 0.03 0.01 -0.07 14 1 0.06 -0.11 -0.01 -0.00 0.00 0.00 0.02 -0.04 -0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.01 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 0.13 -0.10 0.04 -0.03 -0.25 0.35 -0.24 0.22 -0.11 20 1 -0.16 -0.20 0.03 0.14 -0.12 -0.29 0.26 0.38 -0.02 21 1 -0.17 0.08 -0.06 0.25 0.15 0.33 0.28 -0.17 0.07 22 6 0.01 0.01 0.00 0.03 -0.02 -0.02 -0.02 -0.02 -0.00 23 1 -0.17 0.08 0.06 -0.25 -0.15 0.33 0.28 -0.17 -0.07 24 1 0.13 -0.10 -0.04 0.03 0.25 0.35 -0.24 0.22 0.11 25 1 -0.16 -0.20 -0.03 -0.14 0.12 -0.29 0.26 0.38 0.02 26 1 -0.04 -0.11 -0.17 -0.01 -0.01 -0.02 -0.01 -0.03 -0.07 27 6 -0.06 0.05 -0.05 -0.00 0.00 -0.00 -0.02 0.02 -0.02 28 6 0.02 0.02 0.05 0.00 0.00 0.00 0.01 0.01 0.02 29 6 0.00 -0.06 -0.05 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 30 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 -0.02 0.02 -0.02 31 6 0.01 0.05 0.06 0.00 0.00 0.00 0.00 0.02 0.02 32 6 0.02 -0.05 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.01 33 1 0.07 -0.01 0.12 0.01 0.00 0.01 0.03 -0.00 0.04 34 1 0.10 -0.22 -0.03 0.01 -0.01 -0.00 0.03 -0.07 -0.01 35 1 0.23 -0.21 0.20 0.01 -0.01 0.01 0.08 -0.07 0.07 36 1 0.10 0.03 0.20 0.01 0.00 0.01 0.03 0.01 0.07 37 1 0.06 -0.11 0.01 0.00 -0.00 0.00 0.02 -0.04 0.00 82 83 84 A B A Frequencies -- 1530.7802 1531.3748 1621.7366 Red. masses -- 2.2002 2.2105 5.3524 Frc consts -- 3.0376 3.0542 8.2939 IR Inten -- 9.9071 12.3523 0.0007 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 1 -0.00 -0.02 0.00 -0.00 -0.02 0.01 -0.03 -0.09 0.13 4 6 -0.00 0.07 -0.06 -0.00 0.08 -0.06 -0.13 0.12 0.11 5 6 0.04 -0.07 -0.01 0.04 -0.07 -0.01 0.08 -0.13 -0.02 6 6 -0.05 -0.02 0.10 -0.05 -0.02 0.10 -0.09 0.05 0.10 7 6 0.00 0.05 -0.05 0.00 0.05 -0.05 0.15 -0.14 -0.13 8 6 0.04 -0.10 0.02 0.04 -0.10 0.02 -0.09 0.12 0.04 9 6 -0.04 0.00 0.07 -0.04 0.00 0.07 0.09 -0.03 -0.12 10 1 0.09 0.14 -0.27 0.09 0.14 -0.27 -0.02 -0.14 0.16 11 1 -0.08 0.30 -0.14 -0.08 0.30 -0.14 -0.02 -0.12 0.14 12 1 0.00 0.06 -0.06 0.00 0.06 -0.06 -0.22 0.19 0.20 13 1 0.10 0.15 -0.31 0.10 0.15 -0.31 -0.02 0.14 -0.09 14 1 -0.05 0.27 -0.14 -0.05 0.27 -0.14 -0.00 0.17 -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 1 0.00 0.02 0.00 -0.00 -0.02 -0.01 0.03 0.09 0.13 27 6 0.00 -0.07 -0.06 -0.00 0.08 0.06 0.13 -0.12 0.11 28 6 -0.04 0.07 -0.01 0.04 -0.07 0.01 -0.08 0.13 -0.02 29 6 0.05 0.02 0.10 -0.05 -0.02 -0.10 0.09 -0.05 0.10 30 6 -0.00 -0.05 -0.05 0.00 0.05 0.05 -0.15 0.14 -0.13 31 6 -0.04 0.10 0.02 0.04 -0.10 -0.02 0.09 -0.12 0.04 32 6 0.04 -0.00 0.07 -0.04 0.00 -0.07 -0.09 0.03 -0.12 33 1 -0.09 -0.14 -0.27 0.09 0.14 0.27 0.02 0.14 0.16 34 1 0.08 -0.30 -0.14 -0.08 0.30 0.14 0.02 0.12 0.14 35 1 -0.00 -0.06 -0.06 0.00 0.06 0.06 0.22 -0.19 0.20 36 1 -0.10 -0.15 -0.31 0.10 0.15 0.31 0.02 -0.14 -0.09 37 1 0.05 -0.27 -0.14 -0.05 0.27 0.14 0.00 -0.17 -0.13 85 86 87 B B A Frequencies -- 1622.1842 1641.5971 1641.9373 Red. masses -- 5.2964 5.4295 5.4017 Frc consts -- 8.2117 8.6207 8.5802 IR Inten -- 1.3549 5.4761 1.1603 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 1 -0.04 -0.10 0.14 0.00 -0.00 -0.02 -0.01 -0.02 -0.02 4 6 -0.13 0.12 0.11 0.01 0.11 -0.12 0.01 0.11 -0.11 5 6 0.08 -0.13 -0.02 0.03 -0.18 0.11 0.03 -0.18 0.11 6 6 -0.09 0.05 0.10 0.04 0.11 -0.16 0.04 0.11 -0.16 7 6 0.15 -0.14 -0.13 -0.01 -0.06 0.07 -0.01 -0.06 0.07 8 6 -0.09 0.12 0.04 -0.02 0.15 -0.11 -0.02 0.15 -0.10 9 6 0.08 -0.03 -0.11 -0.05 -0.11 0.18 -0.05 -0.11 0.18 10 1 -0.02 -0.14 0.16 0.13 0.07 -0.27 0.13 0.07 -0.27 11 1 -0.02 -0.13 0.14 0.10 -0.20 0.02 0.10 -0.20 0.02 12 1 -0.22 0.19 0.20 0.01 -0.08 0.07 0.00 -0.08 0.07 13 1 -0.02 0.13 -0.09 -0.11 -0.03 0.21 -0.11 -0.03 0.21 14 1 -0.00 0.17 -0.13 -0.11 0.27 -0.04 -0.11 0.27 -0.04 15 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.01 -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 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 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 -0.01 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 1 -0.04 -0.10 -0.14 0.00 -0.00 0.02 0.01 0.02 -0.02 27 6 -0.13 0.12 -0.11 0.01 0.11 0.12 -0.01 -0.11 -0.11 28 6 0.08 -0.13 0.02 0.03 -0.18 -0.11 -0.03 0.18 0.11 29 6 -0.09 0.05 -0.10 0.04 0.11 0.16 -0.04 -0.11 -0.16 30 6 0.15 -0.14 0.13 -0.01 -0.06 -0.07 0.01 0.06 0.07 31 6 -0.09 0.12 -0.04 -0.02 0.15 0.11 0.02 -0.15 -0.10 32 6 0.08 -0.03 0.11 -0.05 -0.11 -0.18 0.05 0.11 0.18 33 1 -0.02 -0.14 -0.16 0.13 0.07 0.27 -0.13 -0.07 -0.27 34 1 -0.02 -0.13 -0.14 0.10 -0.20 -0.02 -0.10 0.20 0.02 35 1 -0.22 0.19 -0.20 0.01 -0.08 -0.07 -0.00 0.08 0.07 36 1 -0.02 0.13 0.09 -0.11 -0.03 -0.21 0.11 0.03 0.21 37 1 -0.00 0.17 0.13 -0.11 0.27 0.04 0.11 -0.27 -0.04 88 89 90 A B B Frequencies -- 2994.8915 3009.8512 3037.5474 Red. masses -- 1.0821 1.0856 1.0342 Frc consts -- 5.7185 5.7947 5.6219 IR Inten -- 7.9208 73.8660 20.8236 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 1 0.55 -0.44 -0.08 0.55 -0.43 -0.08 -0.02 0.02 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.02 19 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.20 0.30 0.22 20 1 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.26 0.17 -0.24 21 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.19 -0.26 0.25 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 23 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.19 -0.26 -0.25 24 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.20 0.30 -0.22 25 1 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.26 0.17 0.24 26 1 -0.55 0.44 -0.08 0.55 -0.43 0.08 -0.02 0.02 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 91 92 93 A A B Frequencies -- 3042.4531 3105.9463 3111.6059 Red. masses -- 1.0347 1.1027 1.1032 Frc consts -- 5.6431 6.2676 6.2934 IR Inten -- 13.7820 0.2564 22.2223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.02 -0.02 -0.02 -0.04 -0.05 -0.00 -0.04 -0.00 -0.05 19 1 0.20 0.29 0.22 0.24 0.37 0.29 0.20 0.32 0.23 20 1 -0.27 0.17 -0.25 0.06 -0.05 0.06 0.37 -0.24 0.32 21 1 -0.18 -0.25 0.25 0.21 0.28 -0.29 -0.04 -0.04 0.03 22 6 -0.02 0.02 -0.02 0.04 0.05 -0.00 -0.04 -0.00 0.05 23 1 0.18 0.25 0.25 -0.21 -0.28 -0.29 -0.04 -0.04 -0.03 24 1 -0.20 -0.29 0.22 -0.24 -0.37 0.29 0.20 0.32 -0.23 25 1 0.27 -0.17 -0.25 -0.06 0.05 0.06 0.37 -0.24 -0.32 26 1 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 -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 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 95 96 A B A Frequencies -- 3113.8186 3113.8850 3159.3839 Red. masses -- 1.1033 1.1025 1.0861 Frc consts -- 6.3026 6.2987 6.3874 IR Inten -- 50.5680 37.7930 0.7257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.03 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.24 0.38 0.06 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.21 -0.05 -0.30 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.21 0.20 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.20 0.03 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.06 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 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 0.09 0.16 0.10 -0.16 -0.24 -0.20 0.00 0.00 0.00 20 1 0.39 -0.25 0.34 0.15 -0.08 0.12 0.00 -0.00 0.00 21 1 -0.18 -0.22 0.22 -0.27 -0.35 0.36 -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 0.18 0.22 0.22 -0.27 -0.35 -0.36 0.00 0.00 0.00 24 1 -0.09 -0.16 0.10 -0.16 -0.24 0.20 -0.00 -0.00 0.00 25 1 -0.39 0.25 0.34 0.15 -0.08 -0.12 -0.00 0.00 0.00 26 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -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 0.01 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 30 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.03 32 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.01 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.24 -0.38 0.06 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.21 0.05 -0.30 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.21 0.20 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.12 -0.20 0.03 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.06 97 98 99 B A B Frequencies -- 3159.4049 3165.1371 3165.2036 Red. masses -- 1.0861 1.0878 1.0878 Frc consts -- 6.3875 6.4207 6.4212 IR Inten -- 7.9090 2.5440 0.8496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 6 6 0.01 -0.02 -0.00 0.02 -0.03 -0.00 0.02 -0.03 -0.00 7 6 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 8 6 -0.02 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 9 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 -0.02 0.03 0.00 10 1 -0.24 0.38 0.06 0.21 -0.34 -0.05 0.22 -0.34 -0.05 11 1 0.21 -0.05 -0.31 -0.04 0.01 0.06 -0.05 0.01 0.06 12 1 -0.01 -0.21 0.21 -0.01 -0.22 0.21 -0.01 -0.22 0.21 13 1 -0.13 0.21 0.03 -0.24 0.39 0.06 -0.24 0.38 0.06 14 1 0.04 -0.01 -0.07 0.09 -0.02 -0.14 0.09 -0.02 -0.14 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 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 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 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 29 6 0.01 -0.02 0.00 -0.02 0.03 -0.00 0.02 -0.03 0.00 30 6 0.00 0.02 0.02 -0.00 -0.02 -0.02 0.00 0.02 0.02 31 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 32 6 0.02 -0.03 0.01 0.02 -0.03 0.00 -0.02 0.03 -0.00 33 1 -0.24 0.38 -0.06 -0.21 0.34 -0.05 0.22 -0.34 0.05 34 1 0.21 -0.05 0.31 0.04 -0.01 0.06 -0.05 0.01 -0.06 35 1 -0.01 -0.21 -0.21 0.01 0.22 0.21 -0.01 -0.22 -0.21 36 1 -0.13 0.21 -0.03 0.24 -0.39 0.06 -0.24 0.38 -0.06 37 1 0.04 -0.01 0.07 -0.09 0.02 -0.14 0.09 -0.02 0.14 100 101 102 A B B Frequencies -- 3174.2504 3174.2652 3184.0814 Red. masses -- 1.0912 1.0913 1.0939 Frc consts -- 6.4780 6.4783 6.5345 IR Inten -- 0.0131 48.9032 16.4520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 6 6 0.02 -0.02 -0.00 0.02 -0.02 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.02 0.02 -0.00 -0.02 0.02 -0.00 -0.02 0.02 8 6 0.02 -0.00 -0.03 0.02 -0.00 -0.03 -0.02 0.01 0.03 9 6 0.01 -0.02 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 10 1 -0.16 0.25 0.04 -0.16 0.25 0.04 0.10 -0.15 -0.02 11 1 -0.21 0.05 0.30 -0.20 0.05 0.30 0.23 -0.05 -0.34 12 1 0.01 0.24 -0.23 0.01 0.24 -0.23 0.01 0.26 -0.25 13 1 -0.18 0.29 0.05 -0.18 0.29 0.05 -0.00 0.00 0.00 14 1 0.12 -0.03 -0.18 0.12 -0.03 -0.18 0.22 -0.05 -0.33 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 29 6 -0.02 0.02 -0.00 0.02 -0.02 0.00 0.00 0.00 0.00 30 6 0.00 0.02 0.02 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 31 6 -0.02 0.00 -0.03 0.02 -0.00 0.03 -0.02 0.01 -0.03 32 6 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 33 1 0.16 -0.25 0.04 -0.16 0.25 -0.04 0.10 -0.15 0.02 34 1 0.21 -0.05 0.30 -0.20 0.05 -0.30 0.23 -0.05 0.34 35 1 -0.01 -0.24 -0.23 0.01 0.24 0.23 0.01 0.26 0.25 36 1 0.18 -0.29 0.05 -0.18 0.29 -0.05 -0.00 0.00 -0.00 37 1 -0.12 0.03 -0.18 0.12 -0.03 0.18 0.22 -0.05 0.33 103 104 105 A B A Frequencies -- 3184.0830 3190.3447 3190.3460 Red. masses -- 1.0938 1.0957 1.0958 Frc consts -- 6.5339 6.5709 6.5712 IR Inten -- 40.7891 20.0971 0.9146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.02 -0.00 -0.03 -0.02 0.01 0.04 0.02 -0.00 -0.04 6 6 -0.00 -0.00 0.00 -0.02 0.03 0.00 0.02 -0.03 -0.00 7 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.02 0.02 8 6 0.02 -0.01 -0.03 0.01 -0.00 -0.01 -0.01 0.00 0.02 9 6 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 10 1 -0.09 0.15 0.02 -0.04 0.07 0.01 0.04 -0.07 -0.01 11 1 -0.23 0.05 0.34 -0.11 0.03 0.17 0.12 -0.03 -0.17 12 1 -0.01 -0.26 0.25 -0.01 -0.20 0.20 0.01 0.20 -0.20 13 1 0.00 0.00 -0.00 0.18 -0.29 -0.04 -0.18 0.29 0.04 14 1 -0.22 0.05 0.33 0.28 -0.07 -0.42 -0.27 0.07 0.41 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 1 -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 -0.02 0.00 -0.03 -0.02 0.01 -0.04 -0.02 0.00 -0.04 29 6 0.00 0.00 0.00 -0.02 0.03 -0.00 -0.02 0.03 -0.00 30 6 -0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 0.02 0.02 31 6 -0.02 0.01 -0.03 0.01 -0.00 0.01 0.01 -0.00 0.02 32 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 33 1 0.09 -0.15 0.02 -0.04 0.07 -0.01 -0.04 0.07 -0.01 34 1 0.23 -0.05 0.34 -0.11 0.03 -0.17 -0.12 0.03 -0.17 35 1 0.01 0.26 0.25 -0.01 -0.20 -0.20 -0.01 -0.20 -0.20 36 1 -0.00 -0.00 -0.00 0.18 -0.29 0.04 0.18 -0.29 0.04 37 1 0.22 -0.05 0.33 0.28 -0.07 0.42 0.27 -0.07 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 4422.484050 5076.435087 8311.977066 X 0.233752 -0.000000 0.972296 Y 0.972296 -0.000000 -0.233752 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 0.35551 0.21713 Zero-point vibrational energy 808664.4 (Joules/Mol) 193.27544 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.72 43.05 50.98 61.33 107.87 (Kelvin) 139.42 232.61 288.95 308.65 328.71 349.85 378.10 422.08 477.51 513.80 581.05 598.63 599.10 605.56 715.58 738.25 773.96 841.24 902.61 912.40 918.24 951.03 958.97 1025.17 1025.88 1099.55 1117.77 1173.19 1234.39 1234.60 1240.95 1265.64 1294.53 1334.41 1337.00 1349.32 1388.40 1420.46 1420.55 1444.34 1446.77 1446.89 1465.47 1466.42 1472.31 1502.34 1509.84 1517.77 1532.62 1582.69 1597.08 1697.73 1698.05 1703.08 1725.58 1725.83 1760.50 1763.88 1783.39 1786.22 1833.18 1890.72 1894.58 1939.69 1944.81 1947.34 2008.04 2014.24 2018.39 2033.42 2114.63 2123.85 2141.40 2141.57 2144.72 2145.96 2202.45 2203.31 2333.32 2333.96 2361.89 2362.38 4308.98 4330.50 4370.35 4377.41 4468.76 4476.91 4480.09 4480.19 4545.65 4545.68 4553.93 4554.02 4567.04 4567.06 4581.18 4581.19 4590.19 4590.20 Zero-point correction= 0.308004 (Hartree/Particle) Thermal correction to Energy= 0.324594 Thermal correction to Enthalpy= 0.325538 Thermal correction to Gibbs Free Energy= 0.262086 Sum of electronic and zero-point Energies= -809.030487 Sum of electronic and thermal Energies= -809.013897 Sum of electronic and thermal Enthalpies= -809.012953 Sum of electronic and thermal Free Energies= -809.076404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 203.686 65.453 133.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.498 Rotational 0.889 2.981 32.212 Vibrational 201.908 59.491 58.835 Vibration 1 0.593 1.986 6.782 Vibration 2 0.594 1.984 5.835 Vibration 3 0.594 1.982 5.500 Vibration 4 0.595 1.980 5.133 Vibration 5 0.599 1.966 4.018 Vibration 6 0.603 1.951 3.516 Vibration 7 0.622 1.889 2.530 Vibration 8 0.638 1.839 2.125 Vibration 9 0.644 1.819 2.005 Vibration 10 0.651 1.798 1.891 Vibration 11 0.659 1.774 1.780 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 0.280987-120 -120.551313 -277.579657 Total V=0 0.132000D+22 21.120573 48.631918 Vib (Bot) 0.721717-135 -135.141633 -311.175110 Vib (Bot) 1 0.111564D+02 1.047523 2.412011 Vib (Bot) 2 0.691941D+01 0.840069 1.934331 Vib (Bot) 3 0.584181D+01 0.766547 1.765040 Vib (Bot) 4 0.485309D+01 0.686018 1.579615 Vib (Bot) 5 0.274887D+01 0.439154 1.011189 Vib (Bot) 6 0.211916D+01 0.326164 0.751020 Vib (Bot) 7 0.124984D+01 0.096854 0.223014 Vib (Bot) 8 0.992542D+00 -0.003251 -0.007486 Vib (Bot) 9 0.924169D+00 -0.034249 -0.078860 Vib (Bot) 10 0.862681D+00 -0.064150 -0.147710 Vib (Bot) 11 0.805222D+00 -0.094084 -0.216637 Vib (Bot) 12 0.738084D+00 -0.131894 -0.303697 Vib (Bot) 13 0.650674D+00 -0.186636 -0.429746 Vib (Bot) 14 0.562335D+00 -0.250005 -0.575657 Vib (Bot) 15 0.514249D+00 -0.288827 -0.665048 Vib (Bot) 16 0.440099D+00 -0.356450 -0.820756 Vib (Bot) 17 0.423289D+00 -0.373363 -0.859701 Vib (Bot) 18 0.422849D+00 -0.373814 -0.860739 Vib (Bot) 19 0.416909D+00 -0.379959 -0.874888 Vib (Bot) 20 0.331230D+00 -0.479870 -1.104942 Vib (Bot) 21 0.316562D+00 -0.499542 -1.150237 Vib (Bot) 22 0.295105D+00 -0.530023 -1.220424 Vib (Bot) 23 0.259393D+00 -0.586042 -1.349413 Vib (V=0) 0.339042D+07 6.530254 15.036465 Vib (V=0) 1 0.116676D+02 1.066981 2.456814 Vib (V=0) 2 0.743746D+01 0.871424 2.006529 Vib (V=0) 3 0.636316D+01 0.803673 1.850526 Vib (V=0) 4 0.537878D+01 0.730684 1.682461 Vib (V=0) 5 0.329397D+01 0.517720 1.192094 Vib (V=0) 6 0.267735D+01 0.427705 0.984827 Vib (V=0) 7 0.184614D+01 0.266265 0.613097 Vib (V=0) 8 0.161137D+01 0.207195 0.477084 Vib (V=0) 9 0.155076D+01 0.190544 0.438743 Vib (V=0) 10 0.149711D+01 0.175252 0.403534 Vib (V=0) 11 0.144783D+01 0.160718 0.370066 Vib (V=0) 12 0.139150D+01 0.143483 0.330381 Vib (V=0) 13 0.132060D+01 0.120770 0.278083 Vib (V=0) 14 0.125248D+01 0.097770 0.225123 Vib (V=0) 15 0.121725D+01 0.085381 0.196597 Vib (V=0) 16 0.116610D+01 0.066735 0.153663 Vib (V=0) 17 0.115511D+01 0.062625 0.144198 Vib (V=0) 18 0.115483D+01 0.062518 0.143953 Vib (V=0) 19 0.115101D+01 0.061079 0.140639 Vib (V=0) 20 0.109976D+01 0.041298 0.095093 Vib (V=0) 21 0.109179D+01 0.038138 0.087815 Vib (V=0) 22 0.108059D+01 0.033662 0.077509 Vib (V=0) 23 0.106328D+01 0.026648 0.061359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.159235D+09 8.202040 18.885894 Rotational 0.244501D+07 6.388280 14.709559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005938 -0.000001937 -0.000004774 2 6 0.000005117 -0.000003582 0.000004774 3 1 -0.000000329 0.000000479 -0.000001461 4 6 -0.000002630 -0.000000018 -0.000000291 5 6 0.000004360 0.000000573 0.000003686 6 6 0.000000983 -0.000002759 0.000001807 7 6 0.000005500 0.000002058 0.000004013 8 6 0.000001606 0.000001412 0.000003418 9 6 0.000004383 -0.000004424 -0.000001821 10 1 0.000002138 0.000000767 0.000000266 11 1 0.000003957 -0.000000476 0.000000212 12 1 0.000002993 -0.000000921 0.000003505 13 1 0.000002584 -0.000000222 0.000005571 14 1 0.000000180 -0.000000450 0.000003052 15 8 0.000001979 0.000005998 0.000001336 16 6 -0.000001079 -0.000007255 0.000000000 17 8 -0.000000147 0.000006314 -0.000001336 18 6 -0.000001415 0.000002686 0.000000905 19 1 0.000001356 -0.000000605 0.000001463 20 1 -0.000000806 -0.000001326 0.000003077 21 1 -0.000000889 -0.000000104 0.000001243 22 6 0.000002136 0.000002158 -0.000000905 23 1 0.000000820 -0.000000358 -0.000001243 24 1 -0.000001474 -0.000000184 -0.000001463 25 1 0.000000385 -0.000001503 -0.000003077 26 1 0.000000454 0.000000362 0.000001461 27 6 0.000002511 -0.000000783 0.000000291 28 6 -0.000004004 0.000001817 -0.000003686 29 6 -0.000001744 -0.000002353 -0.000001807 30 6 -0.000004663 0.000003570 -0.000004013 31 6 -0.000001126 0.000001819 -0.000003418 32 6 -0.000005481 -0.000002956 0.000001821 33 1 -0.000001822 0.000001356 -0.000000266 34 1 -0.000003924 0.000000696 -0.000000212 35 1 -0.000003131 -0.000000010 -0.000003505 36 1 -0.000002537 0.000000539 -0.000005571 37 1 -0.000000303 -0.000000378 -0.000003052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003289 RMS 0.000000877 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 --- 0.00066 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 0.03943 Eigenvalues --- 0.04239 0.04247 0.04367 0.04523 0.04530 Eigenvalues --- 0.04744 0.05173 0.05219 0.07477 0.07674 Eigenvalues --- 0.08737 0.08802 0.10785 0.10840 0.10844 Eigenvalues --- 0.11353 0.11371 0.11634 0.11856 0.11857 Eigenvalues --- 0.12244 0.12359 0.12360 0.12526 0.12731 Eigenvalues --- 0.12737 0.13305 0.14267 0.14443 0.14702 Eigenvalues --- 0.15928 0.18460 0.18476 0.19110 0.19192 Eigenvalues --- 0.19431 0.19582 0.19595 0.19624 0.20152 Eigenvalues --- 0.20462 0.22241 0.23284 0.26127 0.26941 Eigenvalues --- 0.27641 0.27894 0.28932 0.29719 0.31258 Eigenvalues --- 0.31450 0.32683 0.32967 0.33544 0.33589 Eigenvalues --- 0.33746 0.33810 0.34389 0.34483 0.35235 Eigenvalues --- 0.35254 0.35389 0.35478 0.35528 0.35563 Eigenvalues --- 0.35734 0.35735 0.35819 0.36020 0.36262 Eigenvalues --- 0.40690 0.40711 0.41024 0.41075 0.45763 Eigenvalues --- 0.45764 0.45865 0.45893 0.50203 0.50228 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.46D-10 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92030 0.00000 0.00000 0.00002 0.00002 2.92031 R2 2.69951 -0.00000 0.00000 -0.00001 -0.00001 2.69949 R3 2.07196 -0.00000 0.00000 -0.00001 -0.00001 2.07195 R4 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R5 2.07196 -0.00000 0.00000 -0.00001 -0.00001 2.07195 R6 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R7 2.69951 -0.00000 0.00000 -0.00001 -0.00001 2.69949 R8 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63958 R9 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63587 R10 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R11 2.04626 0.00000 0.00000 0.00000 0.00000 2.04627 R12 2.63252 0.00000 0.00000 0.00001 0.00001 2.63253 R13 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R14 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62837 R15 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R16 2.63082 0.00000 0.00000 0.00001 0.00001 2.63083 R17 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R18 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R19 2.71526 0.00000 0.00000 0.00001 0.00001 2.71528 R20 2.71526 0.00000 0.00000 0.00001 0.00001 2.71528 R21 2.87460 -0.00000 0.00000 -0.00001 -0.00001 2.87459 R22 2.87460 -0.00000 0.00000 -0.00001 -0.00001 2.87459 R23 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R24 2.06102 -0.00000 0.00000 -0.00001 -0.00001 2.06102 R25 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R26 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R27 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R28 2.06102 -0.00000 0.00000 -0.00001 -0.00001 2.06102 R29 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63958 R30 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63587 R31 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R32 2.04626 0.00000 0.00000 0.00000 0.00000 2.04627 R33 2.63252 0.00000 0.00000 0.00001 0.00001 2.63253 R34 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R35 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62837 R36 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R37 2.63082 0.00000 0.00000 0.00001 0.00001 2.63083 R38 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R39 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 A1 1.77339 0.00000 0.00000 0.00000 0.00000 1.77339 A2 1.89652 0.00000 0.00000 0.00001 0.00001 1.89652 A3 2.01849 -0.00000 0.00000 -0.00001 -0.00001 2.01848 A4 1.92212 0.00000 0.00000 0.00001 0.00001 1.92213 A5 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93815 A6 1.91049 -0.00000 0.00000 -0.00000 -0.00000 1.91049 A7 1.89652 0.00000 0.00000 0.00001 0.00001 1.89652 A8 2.01849 -0.00000 0.00000 -0.00001 -0.00001 2.01848 A9 1.77339 0.00000 0.00000 0.00000 0.00000 1.77339 A10 1.91049 -0.00000 0.00000 -0.00000 -0.00000 1.91049 A11 1.92212 0.00000 0.00000 0.00001 0.00001 1.92213 A12 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93815 A13 2.11515 0.00000 0.00000 0.00001 0.00001 2.11516 A14 2.09174 -0.00000 0.00000 -0.00001 -0.00001 2.09173 A15 2.07594 0.00000 0.00000 -0.00000 -0.00000 2.07594 A16 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A17 2.08593 0.00000 0.00000 0.00001 0.00001 2.08594 A18 2.09457 -0.00000 0.00000 -0.00001 -0.00001 2.09456 A19 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A20 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A21 2.09462 -0.00000 0.00000 -0.00001 -0.00001 2.09461 A22 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A23 2.09724 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A24 2.09782 0.00000 0.00000 0.00001 0.00001 2.09782 A25 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A26 2.09715 0.00000 0.00000 0.00001 0.00001 2.09715 A27 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A28 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A29 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A30 2.08980 -0.00000 0.00000 -0.00001 -0.00001 2.08978 A31 1.89653 0.00000 0.00000 0.00001 0.00001 1.89654 A32 1.84731 -0.00000 0.00000 -0.00001 -0.00001 1.84730 A33 1.88879 0.00000 0.00000 0.00001 0.00001 1.88879 A34 1.93188 0.00000 0.00000 0.00000 0.00000 1.93188 A35 1.93188 0.00000 0.00000 0.00000 0.00000 1.93188 A36 1.88879 0.00000 0.00000 0.00001 0.00001 1.88879 A37 1.97141 -0.00000 0.00000 -0.00001 -0.00001 1.97140 A38 1.89653 0.00000 0.00000 0.00001 0.00001 1.89654 A39 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A40 1.92322 0.00000 0.00000 0.00002 0.00002 1.92324 A41 1.92268 -0.00000 0.00000 -0.00001 -0.00001 1.92267 A42 1.89766 -0.00000 0.00000 0.00000 0.00000 1.89766 A43 1.89695 0.00000 0.00000 -0.00001 -0.00001 1.89694 A44 1.90072 0.00000 0.00000 0.00001 0.00001 1.90073 A45 1.92268 -0.00000 0.00000 -0.00001 -0.00001 1.92267 A46 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A47 1.92322 0.00000 0.00000 0.00002 0.00002 1.92324 A48 1.89695 0.00000 0.00000 -0.00001 -0.00001 1.89694 A49 1.90072 0.00000 0.00000 0.00001 0.00001 1.90073 A50 1.89766 -0.00000 0.00000 0.00000 0.00000 1.89766 A51 2.11515 0.00000 0.00000 0.00001 0.00001 2.11516 A52 2.09174 -0.00000 0.00000 -0.00001 -0.00001 2.09173 A53 2.07594 0.00000 0.00000 -0.00000 -0.00000 2.07594 A54 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A55 2.08593 0.00000 0.00000 0.00001 0.00001 2.08594 A56 2.09457 -0.00000 0.00000 -0.00001 -0.00001 2.09456 A57 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A58 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A59 2.09462 -0.00000 0.00000 -0.00001 -0.00001 2.09461 A60 2.08811 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A61 2.09724 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A62 2.09782 0.00000 0.00000 0.00001 0.00001 2.09782 A63 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A64 2.09715 0.00000 0.00000 0.00001 0.00001 2.09715 A65 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A68 2.08980 -0.00000 0.00000 -0.00001 -0.00001 2.08978 D1 1.39262 -0.00000 0.00000 0.00002 0.00002 1.39264 D2 -2.73460 -0.00000 0.00000 0.00001 0.00001 -2.73459 D3 -0.63400 -0.00000 0.00000 0.00001 0.00001 -0.63399 D4 -2.86394 0.00000 0.00000 0.00003 0.00003 -2.86391 D5 -0.70798 0.00000 0.00000 0.00002 0.00002 -0.70795 D6 1.39262 -0.00000 0.00000 0.00002 0.00002 1.39264 D7 -0.70798 0.00000 0.00000 0.00002 0.00002 -0.70795 D8 1.44798 -0.00000 0.00000 0.00001 0.00001 1.44800 D9 -2.73460 -0.00000 0.00000 0.00001 0.00001 -2.73459 D10 0.52686 0.00000 0.00000 -0.00001 -0.00001 0.52686 D11 -1.48093 -0.00000 0.00000 -0.00002 -0.00002 -1.48094 D12 2.68310 -0.00000 0.00000 -0.00002 -0.00002 2.68308 D13 1.29082 -0.00000 0.00000 -0.00003 -0.00003 1.29079 D14 -1.82134 -0.00000 0.00000 -0.00003 -0.00003 -1.82138 D15 -0.71778 0.00000 0.00000 -0.00002 -0.00002 -0.71781 D16 2.45324 0.00000 0.00000 -0.00003 -0.00003 2.45321 D17 -2.84375 -0.00000 0.00000 -0.00004 -0.00004 -2.84378 D18 0.32727 -0.00000 0.00000 -0.00004 -0.00004 0.32723 D19 1.29082 -0.00000 0.00000 -0.00003 -0.00003 1.29079 D20 -1.82134 -0.00000 0.00000 -0.00003 -0.00003 -1.82138 D21 -2.84375 -0.00000 0.00000 -0.00004 -0.00004 -2.84378 D22 0.32727 -0.00000 0.00000 -0.00004 -0.00004 0.32723 D23 -0.71778 0.00000 0.00000 -0.00002 -0.00002 -0.71781 D24 2.45324 0.00000 0.00000 -0.00003 -0.00003 2.45321 D25 0.52686 0.00000 0.00000 -0.00001 -0.00001 0.52686 D26 -1.48093 -0.00000 0.00000 -0.00002 -0.00002 -1.48094 D27 2.68310 -0.00000 0.00000 -0.00002 -0.00002 2.68308 D28 -3.10855 0.00000 0.00000 0.00001 0.00001 -3.10854 D29 0.04994 0.00000 0.00000 0.00000 0.00000 0.04995 D30 0.00387 0.00000 0.00000 0.00001 0.00001 0.00388 D31 -3.12082 0.00000 0.00000 0.00001 0.00001 -3.12081 D32 3.10290 -0.00000 0.00000 -0.00001 -0.00001 3.10289 D33 -0.04117 -0.00000 0.00000 -0.00001 -0.00001 -0.04118 D34 -0.00993 -0.00000 0.00000 -0.00001 -0.00001 -0.00994 D35 3.12919 -0.00000 0.00000 -0.00002 -0.00002 3.12918 D36 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D37 -3.13522 0.00000 0.00000 0.00001 0.00001 -3.13522 D38 3.12854 0.00000 0.00000 0.00001 0.00001 3.12855 D39 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01060 D40 -0.00576 -0.00000 0.00000 -0.00001 -0.00001 -0.00577 D41 -3.14068 -0.00000 0.00000 -0.00001 -0.00001 -3.14069 D42 3.13339 -0.00000 0.00000 -0.00002 -0.00002 3.13338 D43 -0.00153 -0.00000 0.00000 -0.00001 -0.00001 -0.00154 D44 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D45 -3.13377 -0.00000 0.00000 -0.00001 -0.00001 -3.13377 D46 3.13467 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 0.00000 0.00000 0.00818 D49 -3.13094 0.00000 0.00000 0.00001 0.00001 -3.13093 D50 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14145 D51 0.00260 0.00000 0.00000 0.00002 0.00002 0.00262 D52 -0.21898 -0.00000 0.00000 0.00000 0.00000 -0.21898 D53 -2.29047 -0.00000 0.00000 -0.00000 -0.00000 -2.29047 D54 1.82371 0.00000 0.00000 0.00001 0.00001 1.82371 D55 -0.21898 -0.00000 0.00000 0.00000 0.00000 -0.21898 D56 1.82371 0.00000 0.00000 0.00001 0.00001 1.82371 D57 -2.29047 -0.00000 0.00000 -0.00000 -0.00000 -2.29047 D58 -1.03075 -0.00000 0.00000 -0.00011 -0.00011 -1.03087 D59 1.06266 -0.00000 0.00000 -0.00010 -0.00010 1.06255 D60 -3.12295 -0.00000 0.00000 -0.00009 -0.00009 -3.12304 D61 -3.04773 -0.00000 0.00000 -0.00011 -0.00011 -3.04784 D62 -0.95432 0.00000 0.00000 -0.00010 -0.00010 -0.95442 D63 1.14326 0.00000 0.00000 -0.00009 -0.00009 1.14317 D64 1.11443 -0.00000 0.00000 -0.00011 -0.00011 1.11432 D65 -3.07535 -0.00000 0.00000 -0.00010 -0.00010 -3.07545 D66 -0.97777 0.00000 0.00000 -0.00009 -0.00009 -0.97786 D67 1.14326 0.00000 0.00000 -0.00009 -0.00009 1.14317 D68 -3.04773 -0.00000 0.00000 -0.00011 -0.00011 -3.04784 D69 -0.95432 0.00000 0.00000 -0.00010 -0.00010 -0.95442 D70 -3.12295 -0.00000 0.00000 -0.00009 -0.00009 -3.12304 D71 -1.03075 -0.00000 0.00000 -0.00011 -0.00011 -1.03087 D72 1.06266 -0.00000 0.00000 -0.00010 -0.00010 1.06255 D73 -0.97777 0.00000 0.00000 -0.00009 -0.00009 -0.97786 D74 1.11443 -0.00000 0.00000 -0.00011 -0.00011 1.11432 D75 -3.07535 -0.00000 0.00000 -0.00010 -0.00010 -3.07545 D76 -3.10855 0.00000 0.00000 0.00001 0.00001 -3.10854 D77 0.04994 0.00000 0.00000 0.00000 0.00000 0.04995 D78 0.00387 0.00000 0.00000 0.00001 0.00001 0.00388 D79 -3.12082 0.00000 0.00000 0.00001 0.00001 -3.12081 D80 3.10290 -0.00000 0.00000 -0.00001 -0.00001 3.10289 D81 -0.04117 -0.00000 0.00000 -0.00001 -0.00001 -0.04118 D82 -0.00993 -0.00000 0.00000 -0.00001 -0.00001 -0.00994 D83 3.12919 -0.00000 0.00000 -0.00002 -0.00002 3.12918 D84 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D85 -3.13522 0.00000 0.00000 0.00001 0.00001 -3.13522 D86 3.12854 0.00000 0.00000 0.00001 0.00001 3.12855 D87 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01060 D88 -0.00576 -0.00000 0.00000 -0.00001 -0.00001 -0.00577 D89 -3.14068 -0.00000 0.00000 -0.00001 -0.00001 -3.14069 D90 3.13339 -0.00000 0.00000 -0.00002 -0.00002 3.13338 D91 -0.00153 -0.00000 0.00000 -0.00001 -0.00001 -0.00154 D92 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D93 -3.13377 -0.00000 0.00000 -0.00001 -0.00001 -3.13377 D94 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D95 0.00116 -0.00000 0.00000 -0.00001 -0.00001 0.00115 D96 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D97 -3.13094 0.00000 0.00000 0.00001 0.00001 -3.13093 D98 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14145 D99 0.00260 0.00000 0.00000 0.00002 0.00002 0.00262 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-7.223118D-10 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) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5057 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5057 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4285 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3948 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0835 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0836 -DE/DX = 0.0 ! ! R18 R(9,10) 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) 1.0914 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0911 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0911 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0914 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0906 -DE/DX = 0.0 ! ! R29 R(27,28) 1.3968 -DE/DX = 0.0 ! ! R30 R(27,32) 1.3948 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3903 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0828 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3931 -DE/DX = 0.0 ! ! R34 R(29,36) 1.0837 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3909 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0835 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3922 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0836 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,17) 101.6077 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.6625 -DE/DX = 0.0 ! ! A3 A(2,1,27) 115.6511 -DE/DX = 0.0 ! ! A4 A(17,1,26) 110.1294 -DE/DX = 0.0 ! ! A5 A(17,1,27) 111.0474 -DE/DX = 0.0 ! ! A6 A(26,1,27) 109.4633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6625 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.6511 -DE/DX = 0.0 ! ! A9 A(1,2,15) 101.6077 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4633 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.1294 -DE/DX = 0.0 ! ! A12 A(4,2,15) 111.0474 -DE/DX = 0.0 ! ! A13 A(2,4,5) 121.1889 -DE/DX = 0.0 ! ! A14 A(2,4,9) 119.8477 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9424 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4677 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.5152 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.0099 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2358 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7514 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.0126 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.6397 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.1632 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.196 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0447 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.1576 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.7962 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.667 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.5963 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.7365 -DE/DX = 0.0 ! ! A31 A(2,15,16) 108.6634 -DE/DX = 0.0 ! ! A32 A(15,16,17) 105.8428 -DE/DX = 0.0 ! ! A33 A(15,16,18) 108.2195 -DE/DX = 0.0 ! ! A34 A(15,16,22) 110.6885 -DE/DX = 0.0 ! ! A35 A(17,16,18) 110.6885 -DE/DX = 0.0 ! ! A36 A(17,16,22) 108.2195 -DE/DX = 0.0 ! ! A37 A(18,16,22) 112.9533 -DE/DX = 0.0 ! ! A38 A(1,17,16) 108.6634 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1282 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1923 -DE/DX = 0.0 ! ! A41 A(16,18,21) 110.1616 -DE/DX = 0.0 ! ! A42 A(19,18,20) 108.728 -DE/DX = 0.0 ! ! A43 A(19,18,21) 108.6874 -DE/DX = 0.0 ! ! A44 A(20,18,21) 108.9034 -DE/DX = 0.0 ! ! A45 A(16,22,23) 110.1616 -DE/DX = 0.0 ! ! A46 A(16,22,24) 110.1282 -DE/DX = 0.0 ! ! A47 A(16,22,25) 110.1923 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.6874 -DE/DX = 0.0 ! ! A49 A(23,22,25) 108.9034 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.728 -DE/DX = 0.0 ! ! A51 A(1,27,28) 121.1889 -DE/DX = 0.0 ! ! A52 A(1,27,32) 119.8477 -DE/DX = 0.0 ! ! A53 A(28,27,32) 118.9424 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.4677 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.5152 -DE/DX = 0.0 ! ! A56 A(29,28,37) 120.0099 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.2358 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.7514 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.0126 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.6397 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1632 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.196 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.0447 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.1576 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.7962 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.667 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.5963 -DE/DX = 0.0 ! ! A68 A(31,32,33) 119.7365 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 79.7914 -DE/DX = 0.0 ! ! D2 D(17,1,2,4) -156.681 -DE/DX = 0.0 ! ! D3 D(17,1,2,15) -36.3255 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -164.0918 -DE/DX = 0.0 ! ! D5 D(26,1,2,4) -40.5642 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) 79.7914 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -40.5642 -DE/DX = 0.0 ! ! D8 D(27,1,2,4) 82.9634 -DE/DX = 0.0 ! ! D9 D(27,1,2,15) -156.681 -DE/DX = 0.0 ! ! D10 D(2,1,17,16) 30.1869 -DE/DX = 0.0 ! ! D11 D(26,1,17,16) -84.8508 -DE/DX = 0.0 ! ! D12 D(27,1,17,16) 153.7301 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 73.9587 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) -104.3551 -DE/DX = 0.0 ! ! D15 D(17,1,27,28) -41.126 -DE/DX = 0.0 ! ! D16 D(17,1,27,32) 140.5601 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) -162.9347 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) 18.7515 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 73.9587 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -104.3551 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) -162.9347 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) 18.7515 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) -41.126 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) 140.5601 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 30.1869 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) -84.8508 -DE/DX = 0.0 ! ! D27 D(4,2,15,16) 153.7301 -DE/DX = 0.0 ! ! D28 D(2,4,5,6) -178.1068 -DE/DX = 0.0 ! ! D29 D(2,4,5,14) 2.8616 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.2219 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) -178.8096 -DE/DX = 0.0 ! ! D32 D(2,4,9,8) 177.7828 -DE/DX = 0.0 ! ! D33 D(2,4,9,10) -2.3589 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) -0.5689 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 179.2895 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.2255 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -179.6351 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) 179.2523 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) -0.6083 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.3301 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) -179.948 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) 179.5302 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) -0.0878 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.0146 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) -179.5516 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 179.6032 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.0662 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.4687 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -179.3895 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) -179.9926 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.1492 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -12.5467 -DE/DX = 0.0 ! ! D53 D(2,15,16,18) -131.2341 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 104.4907 -DE/DX = 0.0 ! ! D55 D(15,16,17,1) -12.5467 -DE/DX = 0.0 ! ! D56 D(18,16,17,1) 104.4907 -DE/DX = 0.0 ! ! D57 D(22,16,17,1) -131.2341 -DE/DX = 0.0 ! ! D58 D(15,16,18,19) -59.0579 -DE/DX = 0.0 ! ! D59 D(15,16,18,20) 60.8857 -DE/DX = 0.0 ! ! D60 D(15,16,18,21) -178.9317 -DE/DX = 0.0 ! ! D61 D(17,16,18,19) -174.6222 -DE/DX = 0.0 ! ! D62 D(17,16,18,20) -54.6786 -DE/DX = 0.0 ! ! D63 D(17,16,18,21) 65.504 -DE/DX = 0.0 ! ! D64 D(22,16,18,19) 63.852 -DE/DX = 0.0 ! ! D65 D(22,16,18,20) -176.2044 -DE/DX = 0.0 ! ! D66 D(22,16,18,21) -56.0218 -DE/DX = 0.0 ! ! D67 D(15,16,22,23) 65.504 -DE/DX = 0.0 ! ! D68 D(15,16,22,24) -174.6222 -DE/DX = 0.0 ! ! D69 D(15,16,22,25) -54.6786 -DE/DX = 0.0 ! ! D70 D(17,16,22,23) -178.9317 -DE/DX = 0.0 ! ! D71 D(17,16,22,24) -59.0579 -DE/DX = 0.0 ! ! D72 D(17,16,22,25) 60.8857 -DE/DX = 0.0 ! ! D73 D(18,16,22,23) -56.0218 -DE/DX = 0.0 ! ! D74 D(18,16,22,24) 63.852 -DE/DX = 0.0 ! ! D75 D(18,16,22,25) -176.2044 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) -178.1068 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) 2.8616 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) 0.2219 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) -178.8096 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) 177.7828 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) -2.3589 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) -0.5689 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) 179.2895 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.2255 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.6351 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) 179.2523 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.6083 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) -0.3301 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) -179.948 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) 179.5302 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) -0.0878 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.0146 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) -179.5516 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 179.6032 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) 0.0662 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) 0.4687 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) -179.3895 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) -179.9926 -DE/DX = 0.0 ! ! D99 D(34,31,32,33) 0.1492 -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 0.322125D+00 0.818760D+00 0.273109D+01 x 0.474028D-01 0.120486D+00 0.401897D+00 y 0.318618D+00 0.809847D+00 0.270136D+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 0.250015D+03 0.370484D+02 0.412219D+02 aniso 0.839162D+02 0.124351D+02 0.138359D+02 xx 0.269641D+03 0.399567D+02 0.444578D+02 yx 0.113807D+01 0.168645D+00 0.187643D+00 yy 0.277121D+03 0.410651D+02 0.456911D+02 zx -0.260588D+02 -0.386152D+01 -0.429652D+01 zy 0.387693D+01 0.574502D+00 0.639220D+00 zz 0.203283D+03 0.301234D+02 0.335168D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01989098 -0.00395064 0.00329080 6 -0.41182409 -2.89782634 0.00329080 1 1.42573240 -3.81576050 0.27493262 6 -2.26071099 -3.89037999 1.92483976 6 -4.86185051 -3.56761631 1.61287488 6 -6.53995944 -4.43020879 3.44100398 6 -5.64053948 -5.61951129 5.61050932 6 -3.05327013 -5.95176344 5.93301873 6 -1.37639224 -5.09885519 4.09403466 1 0.63764626 -5.37955932 4.34633141 1 -2.33711819 -6.88696164 7.60791860 1 -6.95050107 -6.29236233 7.03315304 1 -8.55436962 -4.17822815 3.17127465 1 -5.56959276 -2.66461781 -0.08149556 8 -1.30153760 -3.32545431 -2.50925317 6 -0.21585754 -1.45088849 -4.14631267 8 0.86982253 0.42367733 -2.50925317 6 -2.32532247 -0.31374952 -5.73388630 1 -3.25611338 -1.78676004 -6.83728617 1 -3.72491994 0.58619165 -4.51772308 1 -1.55933475 1.09675898 -7.02818400 6 1.89360740 -2.58802746 -5.73388630 1 1.12761967 -3.99853596 -7.02818400 1 2.82439830 -1.11501694 -6.83728617 1 3.29320486 -3.48796863 -4.51772308 1 -1.85744748 0.91398352 0.27493262 6 1.82899591 0.98860301 1.92483976 6 4.43013544 0.66583933 1.61287488 6 6.10824436 1.52843181 3.44100398 6 5.20882441 2.71773431 5.61050932 6 2.62155505 3.04998646 5.93301873 6 0.94467717 2.19707821 4.09403466 1 -1.06936133 2.47778234 4.34633141 1 1.90540311 3.98518466 7.60791860 1 6.51878599 3.39058536 7.03315304 1 8.12265454 1.27645117 3.17127465 1 5.13787768 -0.23715917 -0.08149556 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322125D+00 0.818760D+00 0.273109D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322125D+00 0.818760D+00 0.273109D+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 0.250015D+03 0.370484D+02 0.412219D+02 aniso 0.839162D+02 0.124351D+02 0.138359D+02 xx 0.275708D+03 0.408557D+02 0.454581D+02 yx 0.155705D+02 0.230732D+01 0.256724D+01 yy 0.197046D+03 0.291993D+02 0.324886D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.277290D+03 0.410902D+02 0.457190D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\24-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chloroform )\\0,1\C,-0.009737361,0.0032092727,0.0036167769\C,0.0102498821,0.00023 56499,1.5488386906\H,1.0534419722,-0.0096375838,1.8862064167\C,-0.7208 668918,1.1370402162,2.2123335203\C,-2.116677153,1.1778017035,2.2459492 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 13 hours 37 minutes 51.5 seconds. Elapsed time: 0 days 1 hours 8 minutes 14.5 seconds. File lengths (MBytes): RWF= 837 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 09:47:26 2021.