Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262352/Gau-300579.inp" -scrdir="/scratch/webmo-1704971/262352/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 300580. 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 25-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C12H15(+1) 1-phenyl-cyclohexyl cation Cs ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 3 A12 4 D11 0 C 14 B14 2 A13 3 D12 0 C 15 B15 14 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 16 B19 17 A18 1 D17 0 H 16 B20 17 A19 1 D18 0 H 15 B21 16 A20 17 D19 0 H 15 B22 16 A21 17 D20 0 H 14 B23 15 A22 16 D21 0 H 14 B24 15 A23 16 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.48366 B2 1.41787 B3 1.42612 B4 1.37687 B5 1.39724 B6 1.39724 B7 1.42612 B8 1.07936 B9 1.08216 B10 1.08365 B11 1.08216 B12 1.07936 B13 1.48366 B14 1.56753 B15 1.52533 B16 1.56753 B17 1.09346 B18 1.091 B19 1.09303 B20 1.09455 B21 1.09346 B22 1.091 B23 1.09536 B24 1.08488 B25 1.08488 B26 1.09536 A1 123.52448 A2 121.23527 A3 121.01928 A4 119.87091 A5 120.68851 A6 117.5294 A7 120.37842 A8 120.07607 A9 119.65546 A10 120.05267 A11 118.6022 A12 123.52448 A13 109.1089 A14 111.24794 A15 109.1089 A16 108.79291 A17 107.33426 A18 109.60479 A19 109.7495 A20 110.66189 A21 111.57669 A22 107.40041 A23 110.0313 A24 114.18164 A25 108.06991 D1 -2.66919 D2 179.61632 D3 0.22521 D4 0.03697 D5 -0.46959 D6 -179.4121 D7 179.99066 D8 179.7603 D9 -179.74721 D10 -179.65853 D11 -177.4199 D12 114.6753 D13 55.63433 D14 -114.6753 D15 66.52162 D16 -177.9583 D17 174.61617 D18 -68.62434 D19 67.93055 D20 -172.97346 D21 -61.27519 D22 -178.36844 D23 8.89416 D24 128.84098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4837 estimate D2E/DX2 ! ! R2 R(1,17) 1.5675 estimate D2E/DX2 ! ! R3 R(1,26) 1.0849 estimate D2E/DX2 ! ! R4 R(1,27) 1.0954 estimate D2E/DX2 ! ! R5 R(2,3) 1.4179 estimate D2E/DX2 ! ! R6 R(2,14) 1.4837 estimate D2E/DX2 ! ! R7 R(3,4) 1.4261 estimate D2E/DX2 ! ! R8 R(3,8) 1.4261 estimate D2E/DX2 ! ! R9 R(4,5) 1.3769 estimate D2E/DX2 ! ! R10 R(4,13) 1.0794 estimate D2E/DX2 ! ! R11 R(5,6) 1.3972 estimate D2E/DX2 ! ! R12 R(5,12) 1.0822 estimate D2E/DX2 ! ! R13 R(6,7) 1.3972 estimate D2E/DX2 ! ! R14 R(6,11) 1.0836 estimate D2E/DX2 ! ! R15 R(7,8) 1.3769 estimate D2E/DX2 ! ! R16 R(7,10) 1.0822 estimate D2E/DX2 ! ! R17 R(8,9) 1.0794 estimate D2E/DX2 ! ! R18 R(14,15) 1.5675 estimate D2E/DX2 ! ! R19 R(14,24) 1.0954 estimate D2E/DX2 ! ! R20 R(14,25) 1.0849 estimate D2E/DX2 ! ! R21 R(15,16) 1.5253 estimate D2E/DX2 ! ! R22 R(15,22) 1.0935 estimate D2E/DX2 ! ! R23 R(15,23) 1.091 estimate D2E/DX2 ! ! R24 R(16,17) 1.5253 estimate D2E/DX2 ! ! R25 R(16,20) 1.093 estimate D2E/DX2 ! ! R26 R(16,21) 1.0946 estimate D2E/DX2 ! ! R27 R(17,18) 1.0935 estimate D2E/DX2 ! ! R28 R(17,19) 1.091 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.1089 estimate D2E/DX2 ! ! A2 A(2,1,26) 114.1816 estimate D2E/DX2 ! ! A3 A(2,1,27) 108.0699 estimate D2E/DX2 ! ! A4 A(17,1,26) 110.0313 estimate D2E/DX2 ! ! A5 A(17,1,27) 107.4004 estimate D2E/DX2 ! ! A6 A(26,1,27) 107.8107 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5245 estimate D2E/DX2 ! ! A8 A(1,2,14) 112.7698 estimate D2E/DX2 ! ! A9 A(3,2,14) 123.5245 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2353 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.2353 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.5294 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.0193 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.3784 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.6022 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8709 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0761 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0527 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6885 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.6555 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.6555 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.8709 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0527 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0761 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.0193 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.3784 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.6022 estimate D2E/DX2 ! ! A28 A(2,14,15) 109.1089 estimate D2E/DX2 ! ! A29 A(2,14,24) 108.0699 estimate D2E/DX2 ! ! A30 A(2,14,25) 114.1816 estimate D2E/DX2 ! ! A31 A(15,14,24) 107.4004 estimate D2E/DX2 ! ! A32 A(15,14,25) 110.0313 estimate D2E/DX2 ! ! A33 A(24,14,25) 107.8107 estimate D2E/DX2 ! ! A34 A(14,15,16) 111.2479 estimate D2E/DX2 ! ! A35 A(14,15,22) 108.7929 estimate D2E/DX2 ! ! A36 A(14,15,23) 107.3343 estimate D2E/DX2 ! ! A37 A(16,15,22) 110.6619 estimate D2E/DX2 ! ! A38 A(16,15,23) 111.5767 estimate D2E/DX2 ! ! A39 A(22,15,23) 107.0588 estimate D2E/DX2 ! ! A40 A(15,16,17) 111.4061 estimate D2E/DX2 ! ! A41 A(15,16,20) 109.6048 estimate D2E/DX2 ! ! A42 A(15,16,21) 109.7495 estimate D2E/DX2 ! ! A43 A(17,16,20) 109.6048 estimate D2E/DX2 ! ! A44 A(17,16,21) 109.7495 estimate D2E/DX2 ! ! A45 A(20,16,21) 106.6078 estimate D2E/DX2 ! ! A46 A(1,17,16) 111.2479 estimate D2E/DX2 ! ! A47 A(1,17,18) 108.7929 estimate D2E/DX2 ! ! A48 A(1,17,19) 107.3343 estimate D2E/DX2 ! ! A49 A(16,17,18) 110.6619 estimate D2E/DX2 ! ! A50 A(16,17,19) 111.5767 estimate D2E/DX2 ! ! A51 A(18,17,19) 107.0588 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -114.6753 estimate D2E/DX2 ! ! D2 D(17,1,2,14) 60.58 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 8.8942 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -175.8506 estimate D2E/DX2 ! ! D5 D(27,1,2,3) 128.841 estimate D2E/DX2 ! ! D6 D(27,1,2,14) -55.9037 estimate D2E/DX2 ! ! D7 D(2,1,17,16) -55.6343 estimate D2E/DX2 ! ! D8 D(2,1,17,18) 66.5216 estimate D2E/DX2 ! ! D9 D(2,1,17,19) -177.9583 estimate D2E/DX2 ! ! D10 D(26,1,17,16) 178.3684 estimate D2E/DX2 ! ! D11 D(26,1,17,18) -59.4756 estimate D2E/DX2 ! ! D12 D(26,1,17,19) 56.0445 estimate D2E/DX2 ! ! D13 D(27,1,17,16) 61.2752 estimate D2E/DX2 ! ! D14 D(27,1,17,18) -176.5689 estimate D2E/DX2 ! ! D15 D(27,1,17,19) -61.0488 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -2.6692 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 177.4199 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -177.4199 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 2.6692 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -60.58 estimate D2E/DX2 ! ! D21 D(1,2,14,24) 55.9037 estimate D2E/DX2 ! ! D22 D(1,2,14,25) 175.8506 estimate D2E/DX2 ! ! D23 D(3,2,14,15) 114.6753 estimate D2E/DX2 ! ! D24 D(3,2,14,24) -128.841 estimate D2E/DX2 ! ! D25 D(3,2,14,25) -8.8942 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 179.6163 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -0.502 estimate D2E/DX2 ! ! D28 D(8,3,4,5) -0.4696 estimate D2E/DX2 ! ! D29 D(8,3,4,13) 179.4121 estimate D2E/DX2 ! ! D30 D(2,3,8,7) -179.6163 estimate D2E/DX2 ! ! D31 D(2,3,8,9) 0.502 estimate D2E/DX2 ! ! D32 D(4,3,8,7) 0.4696 estimate D2E/DX2 ! ! D33 D(4,3,8,9) -179.4121 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.2252 estimate D2E/DX2 ! ! D35 D(3,4,5,12) -179.9907 estimate D2E/DX2 ! ! D36 D(13,4,5,6) -179.6585 estimate D2E/DX2 ! ! D37 D(13,4,5,12) 0.1256 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 0.037 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.7603 estimate D2E/DX2 ! ! D40 D(12,5,6,7) -179.7472 estimate D2E/DX2 ! ! D41 D(12,5,6,11) -0.0239 estimate D2E/DX2 ! ! D42 D(5,6,7,8) -0.037 estimate D2E/DX2 ! ! D43 D(5,6,7,10) 179.7472 estimate D2E/DX2 ! ! D44 D(11,6,7,8) -179.7603 estimate D2E/DX2 ! ! D45 D(11,6,7,10) 0.0239 estimate D2E/DX2 ! ! D46 D(6,7,8,3) -0.2252 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 179.6585 estimate D2E/DX2 ! ! D48 D(10,7,8,3) 179.9907 estimate D2E/DX2 ! ! D49 D(10,7,8,9) -0.1256 estimate D2E/DX2 ! ! D50 D(2,14,15,16) 55.6343 estimate D2E/DX2 ! ! D51 D(2,14,15,22) -66.5216 estimate D2E/DX2 ! ! D52 D(2,14,15,23) 177.9583 estimate D2E/DX2 ! ! D53 D(24,14,15,16) -61.2752 estimate D2E/DX2 ! ! D54 D(24,14,15,22) 176.5689 estimate D2E/DX2 ! ! D55 D(24,14,15,23) 61.0488 estimate D2E/DX2 ! ! D56 D(25,14,15,16) -178.3684 estimate D2E/DX2 ! ! D57 D(25,14,15,22) 59.4756 estimate D2E/DX2 ! ! D58 D(25,14,15,23) -56.0445 estimate D2E/DX2 ! ! D59 D(14,15,16,17) -53.1364 estimate D2E/DX2 ! ! D60 D(14,15,16,20) -174.6162 estimate D2E/DX2 ! ! D61 D(14,15,16,21) 68.6243 estimate D2E/DX2 ! ! D62 D(22,15,16,17) 67.9306 estimate D2E/DX2 ! ! D63 D(22,15,16,20) -53.5492 estimate D2E/DX2 ! ! D64 D(22,15,16,21) -170.3087 estimate D2E/DX2 ! ! D65 D(23,15,16,17) -172.9735 estimate D2E/DX2 ! ! D66 D(23,15,16,20) 65.5468 estimate D2E/DX2 ! ! D67 D(23,15,16,21) -51.2127 estimate D2E/DX2 ! ! D68 D(15,16,17,1) 53.1364 estimate D2E/DX2 ! ! D69 D(15,16,17,18) -67.9306 estimate D2E/DX2 ! ! D70 D(15,16,17,19) 172.9735 estimate D2E/DX2 ! ! D71 D(20,16,17,1) 174.6162 estimate D2E/DX2 ! ! D72 D(20,16,17,18) 53.5492 estimate D2E/DX2 ! ! D73 D(20,16,17,19) -65.5468 estimate D2E/DX2 ! ! D74 D(21,16,17,1) -68.6243 estimate D2E/DX2 ! ! D75 D(21,16,17,18) 170.3087 estimate D2E/DX2 ! ! D76 D(21,16,17,19) 51.2127 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= 162 maximum allowed number of steps= 162. 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 1.483661 3 6 0 1.182004 0.000000 2.266739 4 6 0 2.471235 -0.056786 1.659724 5 6 0 3.616386 -0.048652 2.424149 6 6 0 3.522916 0.011302 3.816972 7 6 0 2.276579 0.062553 4.446499 8 6 0 1.125722 0.054892 3.690687 9 1 0 0.173857 0.089488 4.198405 10 1 0 2.216083 0.104650 5.526150 11 1 0 4.426354 0.013581 4.415374 12 1 0 4.586945 -0.092134 1.947491 13 1 0 2.567137 -0.109156 0.585908 14 6 0 -1.363347 0.113159 2.057882 15 6 0 -2.008791 1.461314 1.585634 16 6 0 -2.012413 1.569347 0.064142 17 6 0 -0.618345 1.345906 -0.513153 18 1 0 0.049105 2.167419 -0.238781 19 1 0 -0.638045 1.299911 -1.603005 20 1 0 -2.378516 2.555562 -0.232631 21 1 0 -2.708798 0.837387 -0.356964 22 1 0 -1.454036 2.292181 2.030111 23 1 0 -3.020296 1.497640 1.992844 24 1 0 -1.972035 -0.701608 1.651116 25 1 0 -1.396909 0.044087 3.140038 26 1 0 0.977780 -0.153014 -0.444399 27 1 0 -0.653083 -0.811082 -0.339754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483661 0.000000 3 C 2.556411 1.417866 0.000000 4 C 2.977400 2.478150 1.426117 0.000000 5 C 4.353977 3.736996 2.439952 1.376874 0.000000 6 C 5.194260 4.225565 2.807707 2.400913 1.397242 7 C 4.995806 3.736996 2.439952 2.796113 2.428446 8 C 3.858942 2.478150 1.426117 2.438788 2.796113 9 H 4.202956 2.721777 2.180757 3.426987 3.875316 10 H 5.954856 4.611257 3.421116 3.878197 3.406869 11 H 6.252066 5.309213 3.891353 3.379504 2.150558 12 H 4.984102 4.611257 3.421116 2.135483 1.082163 13 H 2.635412 2.721777 2.180757 1.079362 2.117479 14 C 2.471113 1.483661 2.556411 3.858942 4.995806 15 C 2.947018 2.486178 3.574984 4.730830 5.884363 16 C 2.552797 2.920222 4.185521 5.029244 6.314344 17 C 1.567526 2.486178 3.574984 4.029199 5.339053 18 H 2.181086 2.768921 3.501256 3.797121 4.972692 19 H 2.160208 3.409455 4.469594 4.706767 6.011388 20 H 3.498907 3.890230 5.045299 5.824556 7.055442 21 H 2.857661 3.380341 4.766904 5.630215 6.966177 22 H 3.389641 2.768921 3.501256 4.589400 5.598567 23 H 3.916190 3.409455 4.469594 5.717003 6.828074 24 H 2.665963 2.099813 3.289256 4.489824 5.679294 25 H 3.437024 2.167229 2.723121 4.142951 5.065001 26 H 1.084877 2.167229 2.723121 2.582054 3.898936 27 H 1.095356 2.099813 3.289256 3.785266 5.142842 6 7 8 9 10 6 C 0.000000 7 C 1.397242 0.000000 8 C 2.400913 1.376874 0.000000 9 H 3.371617 2.117479 1.079362 0.000000 10 H 2.153559 1.082163 2.135483 2.435944 0.000000 11 H 1.083648 2.150558 3.379504 4.258705 2.475361 12 H 2.153559 3.406869 3.878197 4.957312 4.297267 13 H 3.371617 3.875316 3.426987 4.337901 4.957312 14 C 5.194260 4.353977 2.977400 2.635412 4.984102 15 C 6.138500 5.339053 4.029199 3.670481 5.934456 16 C 6.866666 6.314344 5.029244 4.905293 7.061094 17 C 6.138500 5.884363 4.730830 4.940136 6.785858 18 H 5.758935 5.598567 4.589400 4.901222 6.495016 19 H 6.953435 6.828074 5.717003 5.981695 7.771715 20 H 7.596015 7.055442 5.824556 5.677166 7.764076 21 H 7.545755 6.966177 5.630215 5.442466 7.707295 22 H 5.758935 4.972692 3.797121 3.493336 5.520630 23 H 6.953435 6.011388 4.706767 4.129165 6.468720 24 H 5.949256 5.142842 3.785266 3.423356 5.762488 25 H 4.966286 3.898936 2.582054 1.894600 4.330233 26 H 4.966286 5.065001 4.142951 4.718127 6.103051 27 H 5.949256 5.679294 4.489824 4.699973 6.593899 11 12 13 14 15 11 H 0.000000 12 H 2.475361 0.000000 13 H 4.258705 2.435944 0.000000 14 C 6.252066 5.954856 4.202956 0.000000 15 C 7.177357 6.785858 4.940136 1.567526 0.000000 16 C 7.925362 7.061094 4.905293 2.552797 1.525327 17 C 7.177357 5.934456 3.670481 2.947018 2.520231 18 H 6.742440 5.520630 3.493336 3.389641 2.839367 19 H 7.970175 6.468720 4.129165 3.916190 3.474538 20 H 8.623914 7.764076 5.677166 3.498907 2.154104 21 H 8.623472 7.707295 5.442466 2.857661 2.157077 22 H 6.742440 6.495016 4.901222 2.181086 1.093459 23 H 7.970175 7.771715 5.981695 2.160208 1.091001 24 H 7.006568 6.593899 4.699973 1.095356 2.164226 25 H 5.961360 6.103051 4.718127 1.084877 2.190685 26 H 5.961360 4.330233 1.894600 3.437024 3.955590 27 H 7.006568 5.762488 3.423356 2.665963 3.272438 16 17 18 19 20 16 C 0.000000 17 C 1.525327 0.000000 18 H 2.167789 1.093459 0.000000 19 H 2.177352 1.091001 1.756660 0.000000 20 H 1.093034 2.154104 2.458462 2.546335 0.000000 21 H 1.094553 2.157077 3.064144 2.460602 1.754043 22 H 2.167789 2.839367 2.724494 3.853566 2.458462 23 H 2.177352 3.474538 3.853566 4.317910 2.546335 24 H 2.770805 3.272438 3.985980 4.046593 3.784559 25 H 3.488037 3.955590 4.244515 4.964819 4.318096 26 H 3.488037 2.190685 2.507813 2.462571 4.318096 27 H 2.770805 2.164226 3.061819 2.460147 3.784559 21 22 23 24 25 21 H 0.000000 22 H 3.064144 0.000000 23 H 2.460602 1.756660 0.000000 24 H 2.635093 3.061819 2.460147 0.000000 25 H 3.818298 2.507813 2.462571 1.761737 0.000000 26 H 3.818298 4.244515 4.964819 3.659719 4.304205 27 H 2.635093 3.985980 4.046593 2.390645 3.659719 26 27 26 H 0.000000 27 H 1.761737 0.000000 Stoichiometry C12H15(1+) Framework group CS[SG(C4H3),X(C8H12)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350299 1.497235 1.235557 2 6 0 0.411642 0.678158 -0.000000 3 6 0 0.419783 -0.739684 0.000000 4 6 0 0.424977 -1.479184 1.219394 5 6 0 0.424977 -2.856049 1.214223 6 6 0 0.424591 -3.547387 0.000000 7 6 0 0.424977 -2.856049 -1.214223 8 6 0 0.424977 -1.479184 -1.219394 9 1 0 0.430928 -0.966028 -2.168951 10 1 0 0.428805 -3.401887 -2.148634 11 1 0 0.428532 -4.631028 0.000000 12 1 0 0.428805 -3.401887 2.148634 13 1 0 0.430928 -0.966028 2.168951 14 6 0 0.350299 1.497235 -1.235557 15 6 0 -1.002711 2.288374 -1.260116 16 6 0 -1.173461 3.130737 -0.000000 17 6 0 -1.002711 2.288374 1.260116 18 1 0 -1.825690 1.575683 1.362247 19 1 0 -1.001422 2.906733 2.158955 20 1 0 -2.163389 3.594168 -0.000000 21 1 0 -0.445414 3.948045 -0.000000 22 1 0 -1.825690 1.575683 -1.362247 23 1 0 -1.001422 2.906733 -2.158955 24 1 0 1.159861 2.233982 -1.195323 25 1 0 0.464728 0.928195 -2.152103 26 1 0 0.464728 0.928195 2.152103 27 1 0 1.159861 2.233982 1.195323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2062288 0.5655790 0.4838918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 187 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 179 symmetry adapted basis functions of A" symmetry. 414 basis functions, 624 primitive gaussians, 438 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 668.7798151208 Hartrees. NAtoms= 27 NActive= 27 NUniq= 17 SFac= 2.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 414 RedAO= T EigKep= 1.01D-06 NBF= 235 179 NBsUse= 413 1.00D-06 EigRej= 7.15D-07 NBFU= 235 178 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') 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. SCF Done: E(RB3LYP) = -466.186803006 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.41658 -10.36609 -10.35776 -10.35774 -10.35728 Alpha occ. eigenvalues -- -10.33960 -10.33958 -10.33833 -10.33831 -10.32150 Alpha occ. eigenvalues -- -10.32150 -10.30398 -1.04815 -1.00962 -0.94384 Alpha occ. eigenvalues -- -0.92754 -0.90719 -0.88931 -0.80608 -0.79215 Alpha occ. eigenvalues -- -0.76124 -0.74111 -0.71418 -0.68792 -0.64405 Alpha occ. eigenvalues -- -0.63918 -0.62133 -0.60157 -0.59254 -0.59104 Alpha occ. eigenvalues -- -0.58836 -0.56108 -0.56001 -0.54225 -0.53059 Alpha occ. eigenvalues -- -0.52504 -0.51274 -0.50468 -0.48453 -0.47447 Alpha occ. eigenvalues -- -0.46909 -0.44145 -0.42943 Alpha virt. eigenvalues -- -0.28601 -0.17797 -0.15322 -0.12404 -0.10348 Alpha virt. eigenvalues -- -0.10251 -0.09779 -0.08790 -0.08373 -0.07787 Alpha virt. eigenvalues -- -0.06639 -0.06544 -0.05610 -0.05410 -0.05326 Alpha virt. eigenvalues -- -0.04232 -0.03413 -0.03343 -0.03172 -0.02217 Alpha virt. eigenvalues -- -0.01876 -0.01631 -0.01285 0.00298 0.00301 Alpha virt. eigenvalues -- 0.00627 0.01085 0.01501 0.01618 0.02916 Alpha virt. eigenvalues -- 0.03093 0.03974 0.04119 0.04240 0.04549 Alpha virt. eigenvalues -- 0.05134 0.05232 0.05565 0.05591 0.06271 Alpha virt. eigenvalues -- 0.06570 0.06886 0.06990 0.07908 0.08251 Alpha virt. eigenvalues -- 0.08346 0.09384 0.09629 0.09746 0.09979 Alpha virt. eigenvalues -- 0.10207 0.11169 0.11714 0.11844 0.12287 Alpha virt. eigenvalues -- 0.12849 0.12930 0.13142 0.13512 0.13996 Alpha virt. eigenvalues -- 0.14585 0.15443 0.16047 0.16452 0.16963 Alpha virt. eigenvalues -- 0.17960 0.18250 0.19125 0.19453 0.19677 Alpha virt. eigenvalues -- 0.20153 0.22095 0.22348 0.23156 0.23669 Alpha virt. eigenvalues -- 0.25184 0.26345 0.28975 0.30412 0.30605 Alpha virt. eigenvalues -- 0.30761 0.31411 0.32726 0.33237 0.34895 Alpha virt. eigenvalues -- 0.35773 0.36392 0.36919 0.38124 0.38538 Alpha virt. eigenvalues -- 0.38937 0.39933 0.40416 0.40823 0.41437 Alpha virt. eigenvalues -- 0.42475 0.43315 0.43994 0.44119 0.44970 Alpha virt. eigenvalues -- 0.46325 0.46404 0.47706 0.48243 0.48522 Alpha virt. eigenvalues -- 0.49004 0.50013 0.50696 0.50787 0.51362 Alpha virt. eigenvalues -- 0.51385 0.52765 0.53632 0.54622 0.54848 Alpha virt. eigenvalues -- 0.56037 0.56179 0.56573 0.57372 0.58160 Alpha virt. eigenvalues -- 0.59570 0.60455 0.60903 0.61244 0.61315 Alpha virt. eigenvalues -- 0.61572 0.62902 0.63868 0.64268 0.65463 Alpha virt. eigenvalues -- 0.66437 0.66609 0.66749 0.67758 0.68703 Alpha virt. eigenvalues -- 0.69266 0.69775 0.70174 0.70857 0.73283 Alpha virt. eigenvalues -- 0.73743 0.76249 0.77034 0.79587 0.80187 Alpha virt. eigenvalues -- 0.80949 0.81932 0.84825 0.85575 0.88540 Alpha virt. eigenvalues -- 0.90434 0.91377 0.93102 0.94024 0.94548 Alpha virt. eigenvalues -- 0.96058 0.98894 0.99062 1.00274 1.01021 Alpha virt. eigenvalues -- 1.06296 1.06683 1.08227 1.08446 1.11067 Alpha virt. eigenvalues -- 1.11641 1.12468 1.12794 1.13226 1.14401 Alpha virt. eigenvalues -- 1.15541 1.16743 1.17530 1.18824 1.19497 Alpha virt. eigenvalues -- 1.20008 1.20200 1.21709 1.22212 1.23570 Alpha virt. eigenvalues -- 1.26276 1.26544 1.27525 1.28055 1.28863 Alpha virt. eigenvalues -- 1.30194 1.30205 1.33575 1.34300 1.36770 Alpha virt. eigenvalues -- 1.37804 1.39337 1.40548 1.42739 1.45478 Alpha virt. eigenvalues -- 1.46641 1.48456 1.52767 1.52974 1.59505 Alpha virt. eigenvalues -- 1.60110 1.61618 1.62506 1.64369 1.65001 Alpha virt. eigenvalues -- 1.66084 1.69696 1.72918 1.74830 1.77445 Alpha virt. eigenvalues -- 1.77576 1.78904 1.80691 1.84064 1.85529 Alpha virt. eigenvalues -- 1.87515 1.92437 1.97786 2.00965 2.03735 Alpha virt. eigenvalues -- 2.04359 2.06679 2.08047 2.08452 2.10728 Alpha virt. eigenvalues -- 2.16330 2.16895 2.18364 2.18631 2.19529 Alpha virt. eigenvalues -- 2.20127 2.22055 2.22120 2.24009 2.25186 Alpha virt. eigenvalues -- 2.28865 2.36079 2.38557 2.39833 2.41751 Alpha virt. eigenvalues -- 2.42483 2.47069 2.49150 2.49688 2.50732 Alpha virt. eigenvalues -- 2.51962 2.57411 2.58011 2.60932 2.61518 Alpha virt. eigenvalues -- 2.61755 2.63287 2.65789 2.66792 2.67091 Alpha virt. eigenvalues -- 2.67376 2.67726 2.68309 2.70183 2.70731 Alpha virt. eigenvalues -- 2.73102 2.74102 2.79363 2.79734 2.80791 Alpha virt. eigenvalues -- 2.81790 2.82523 2.85482 2.86635 2.88774 Alpha virt. eigenvalues -- 2.92225 2.93924 2.94374 2.94637 3.01446 Alpha virt. eigenvalues -- 3.02021 3.03550 3.06777 3.10073 3.12012 Alpha virt. eigenvalues -- 3.12558 3.13736 3.15211 3.15824 3.16403 Alpha virt. eigenvalues -- 3.17850 3.19261 3.20265 3.21240 3.24690 Alpha virt. eigenvalues -- 3.25326 3.25856 3.27973 3.28995 3.31347 Alpha virt. eigenvalues -- 3.31824 3.32299 3.35895 3.36174 3.37137 Alpha virt. eigenvalues -- 3.39474 3.39572 3.40033 3.41144 3.41912 Alpha virt. eigenvalues -- 3.43105 3.44138 3.46772 3.47275 3.48593 Alpha virt. eigenvalues -- 3.49241 3.49297 3.50629 3.51174 3.52553 Alpha virt. eigenvalues -- 3.52793 3.55521 3.56748 3.56967 3.57711 Alpha virt. eigenvalues -- 3.57796 3.59405 3.60552 3.62716 3.63843 Alpha virt. eigenvalues -- 3.66244 3.66398 3.71721 3.71890 3.74468 Alpha virt. eigenvalues -- 3.75406 3.77445 3.78086 3.78767 3.79652 Alpha virt. eigenvalues -- 3.82751 3.87232 3.91071 3.94025 4.02740 Alpha virt. eigenvalues -- 4.08744 4.09303 4.10352 4.12296 4.17009 Alpha virt. eigenvalues -- 4.17511 4.18438 4.28351 4.29784 4.33618 Alpha virt. eigenvalues -- 4.39029 4.42007 4.44263 4.49876 4.56534 Alpha virt. eigenvalues -- 4.63902 4.89560 5.11375 23.49899 23.69097 Alpha virt. eigenvalues -- 23.78321 23.82507 23.84021 23.84952 23.85317 Alpha virt. eigenvalues -- 23.87286 23.92562 23.94001 24.04843 24.05264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.453172 -0.608817 0.501136 0.261807 -0.029937 -0.009477 2 C -0.608817 9.556286 -3.698729 0.128447 0.120425 -0.138821 3 C 0.501136 -3.698729 8.849773 0.070821 -0.028092 -0.208650 4 C 0.261807 0.128447 0.070821 5.781754 -0.122951 0.251051 5 C -0.029937 0.120425 -0.028092 -0.122951 5.869560 0.222407 6 C -0.009477 -0.138821 -0.208650 0.251051 0.222407 5.010803 7 C -0.010691 0.120425 -0.028092 -0.378991 0.341943 0.222407 8 C -0.474189 0.128447 0.070821 0.191785 -0.378991 0.251051 9 H -0.001337 -0.000263 -0.055985 0.016017 -0.006283 0.016366 10 H 0.000343 -0.002690 0.022702 -0.003588 0.016223 -0.057748 11 H 0.000078 0.004798 -0.005168 0.025646 -0.071619 0.438529 12 H 0.001048 -0.002690 0.022702 -0.029634 0.404168 -0.057748 13 H -0.003038 -0.000263 -0.055985 0.438961 -0.069723 0.016366 14 C -0.665438 -0.608817 0.501136 -0.474189 -0.010691 -0.009477 15 C 0.087438 -0.023369 0.082254 0.030296 0.013262 -0.001833 16 C 0.093274 -0.034523 -0.151151 -0.013443 -0.009732 0.000538 17 C 0.059430 -0.023369 0.082254 -0.031963 0.011559 -0.001833 18 H -0.093323 0.056724 -0.013683 0.004131 0.004384 0.000107 19 H -0.000601 -0.028589 0.001737 0.000313 0.000085 -0.000015 20 H 0.012855 -0.013650 -0.000007 -0.000390 -0.000307 0.000051 21 H -0.020288 0.031986 0.001745 0.001871 0.000159 0.000024 22 H -0.004549 0.056724 -0.013683 0.004303 0.001080 0.000107 23 H -0.003353 -0.028589 0.001737 -0.002352 -0.000132 -0.000015 24 H -0.067757 0.022124 0.027666 0.002466 -0.000499 0.000796 25 H 0.025896 0.000328 -0.071657 -0.008059 0.000499 -0.002161 26 H 0.393813 0.000328 -0.071657 -0.005819 0.021895 -0.002161 27 H 0.395344 0.022124 0.027666 0.020945 0.001753 0.000796 7 8 9 10 11 12 1 C -0.010691 -0.474189 -0.001337 0.000343 0.000078 0.001048 2 C 0.120425 0.128447 -0.000263 -0.002690 0.004798 -0.002690 3 C -0.028092 0.070821 -0.055985 0.022702 -0.005168 0.022702 4 C -0.378991 0.191785 0.016017 -0.003588 0.025646 -0.029634 5 C 0.341943 -0.378991 -0.006283 0.016223 -0.071619 0.404168 6 C 0.222407 0.251051 0.016366 -0.057748 0.438529 -0.057748 7 C 5.869560 -0.122951 -0.069723 0.404168 -0.071619 0.016223 8 C -0.122951 5.781754 0.438961 -0.029634 0.025646 -0.003588 9 H -0.069723 0.438961 0.543518 -0.005231 -0.000317 0.000078 10 H 0.404168 -0.029634 -0.005231 0.526235 -0.004327 -0.000269 11 H -0.071619 0.025646 -0.000317 -0.004327 0.518754 -0.004327 12 H 0.016223 -0.003588 0.000078 -0.000269 -0.004327 0.526235 13 H -0.006283 0.016017 -0.000371 0.000078 -0.000317 -0.005231 14 C -0.029937 0.261807 -0.003038 0.001048 0.000078 0.000343 15 C 0.011559 -0.031963 0.002492 0.000077 -0.000036 -0.000013 16 C -0.009732 -0.013443 -0.000110 0.000003 0.000003 0.000003 17 C 0.013262 0.030296 -0.000444 -0.000013 -0.000036 0.000077 18 H 0.001080 0.004303 -0.000002 -0.000000 -0.000000 0.000001 19 H -0.000132 -0.002352 0.000000 0.000000 0.000000 -0.000000 20 H -0.000307 -0.000390 -0.000002 -0.000000 -0.000000 -0.000000 21 H 0.000159 0.001871 -0.000007 0.000000 -0.000000 0.000000 22 H 0.004384 0.004131 -0.000128 0.000001 -0.000000 -0.000000 23 H 0.000085 0.000313 0.000073 -0.000000 0.000000 0.000000 24 H 0.001753 0.020945 -0.000002 -0.000002 -0.000000 -0.000000 25 H 0.021895 -0.005819 0.006776 0.000052 -0.000001 0.000000 26 H 0.000499 -0.008059 0.000048 0.000000 -0.000001 0.000052 27 H -0.000499 0.002466 -0.000021 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.003038 -0.665438 0.087438 0.093274 0.059430 -0.093323 2 C -0.000263 -0.608817 -0.023369 -0.034523 -0.023369 0.056724 3 C -0.055985 0.501136 0.082254 -0.151151 0.082254 -0.013683 4 C 0.438961 -0.474189 0.030296 -0.013443 -0.031963 0.004131 5 C -0.069723 -0.010691 0.013262 -0.009732 0.011559 0.004384 6 C 0.016366 -0.009477 -0.001833 0.000538 -0.001833 0.000107 7 C -0.006283 -0.029937 0.011559 -0.009732 0.013262 0.001080 8 C 0.016017 0.261807 -0.031963 -0.013443 0.030296 0.004303 9 H -0.000371 -0.003038 0.002492 -0.000110 -0.000444 -0.000002 10 H 0.000078 0.001048 0.000077 0.000003 -0.000013 -0.000000 11 H -0.000317 0.000078 -0.000036 0.000003 -0.000036 -0.000000 12 H -0.005231 0.000343 -0.000013 0.000003 0.000077 0.000001 13 H 0.543518 -0.001337 -0.000444 -0.000110 0.002492 -0.000128 14 C -0.001337 6.453172 0.059430 0.093274 0.087438 -0.004549 15 C -0.000444 0.059430 5.227706 0.120620 -0.041571 0.005037 16 C -0.000110 0.093274 0.120620 5.343028 0.120620 -0.055948 17 C 0.002492 0.087438 -0.041571 0.120620 5.227706 0.443654 18 H -0.000128 -0.004549 0.005037 -0.055948 0.443654 0.541262 19 H 0.000073 -0.003353 0.005404 -0.040515 0.436234 -0.030405 20 H -0.000002 0.012855 -0.047158 0.449546 -0.047158 -0.006158 21 H -0.000007 -0.020288 -0.035598 0.420300 -0.035598 0.005817 22 H -0.000002 -0.093323 0.443654 -0.055948 0.005037 -0.001060 23 H 0.000000 -0.000601 0.436234 -0.040515 0.005404 -0.000190 24 H -0.000021 0.395344 -0.052566 -0.017573 0.017737 -0.000475 25 H 0.000048 0.393813 -0.014540 0.007831 -0.002388 -0.000017 26 H 0.006776 0.025896 -0.002388 0.007831 -0.014540 -0.004542 27 H -0.000002 -0.067757 0.017737 -0.017573 -0.052566 0.005297 19 20 21 22 23 24 1 C -0.000601 0.012855 -0.020288 -0.004549 -0.003353 -0.067757 2 C -0.028589 -0.013650 0.031986 0.056724 -0.028589 0.022124 3 C 0.001737 -0.000007 0.001745 -0.013683 0.001737 0.027666 4 C 0.000313 -0.000390 0.001871 0.004303 -0.002352 0.002466 5 C 0.000085 -0.000307 0.000159 0.001080 -0.000132 -0.000499 6 C -0.000015 0.000051 0.000024 0.000107 -0.000015 0.000796 7 C -0.000132 -0.000307 0.000159 0.004384 0.000085 0.001753 8 C -0.002352 -0.000390 0.001871 0.004131 0.000313 0.020945 9 H 0.000000 -0.000002 -0.000007 -0.000128 0.000073 -0.000002 10 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000002 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000073 -0.000002 -0.000007 -0.000002 0.000000 -0.000021 14 C -0.003353 0.012855 -0.020288 -0.093323 -0.000601 0.395344 15 C 0.005404 -0.047158 -0.035598 0.443654 0.436234 -0.052566 16 C -0.040515 0.449546 0.420300 -0.055948 -0.040515 -0.017573 17 C 0.436234 -0.047158 -0.035598 0.005037 0.005404 0.017737 18 H -0.030405 -0.006158 0.005817 -0.001060 -0.000190 -0.000475 19 H 0.532850 -0.002739 -0.007103 -0.000190 -0.000193 -0.000152 20 H -0.002739 0.531992 -0.031827 -0.006158 -0.002739 0.000277 21 H -0.007103 -0.031827 0.551641 0.005817 -0.007103 -0.000148 22 H -0.000190 -0.006158 0.005817 0.541262 -0.030405 0.005297 23 H -0.000193 -0.002739 -0.007103 -0.030405 0.532850 -0.006038 24 H -0.000152 0.000277 -0.000148 0.005297 -0.006038 0.510671 25 H 0.000098 -0.000208 -0.000024 -0.004542 -0.005113 -0.031481 26 H -0.005113 -0.000208 -0.000024 -0.000017 0.000098 0.000133 27 H -0.006038 0.000277 -0.000148 -0.000475 -0.000152 -0.002239 25 26 27 1 C 0.025896 0.393813 0.395344 2 C 0.000328 0.000328 0.022124 3 C -0.071657 -0.071657 0.027666 4 C -0.008059 -0.005819 0.020945 5 C 0.000499 0.021895 0.001753 6 C -0.002161 -0.002161 0.000796 7 C 0.021895 0.000499 -0.000499 8 C -0.005819 -0.008059 0.002466 9 H 0.006776 0.000048 -0.000021 10 H 0.000052 0.000000 -0.000000 11 H -0.000001 -0.000001 -0.000000 12 H 0.000000 0.000052 -0.000002 13 H 0.000048 0.006776 -0.000002 14 C 0.393813 0.025896 -0.067757 15 C -0.014540 -0.002388 0.017737 16 C 0.007831 0.007831 -0.017573 17 C -0.002388 -0.014540 -0.052566 18 H -0.000017 -0.004542 0.005297 19 H 0.000098 -0.005113 -0.006038 20 H -0.000208 -0.000208 0.000277 21 H -0.000024 -0.000024 -0.000148 22 H -0.004542 -0.000017 -0.000475 23 H -0.005113 0.000098 -0.000152 24 H -0.031481 0.000133 -0.002239 25 H 0.557916 -0.000413 0.000133 26 H -0.000413 0.557916 -0.031481 27 H 0.000133 -0.031481 0.510671 Mulliken charges: 1 1 C -0.292838 2 C 0.964013 3 C 0.138390 4 C -0.159236 5 C -0.300448 6 C 0.058539 7 C -0.300448 8 C -0.159236 9 H 0.118934 10 H 0.132573 11 H 0.144236 12 H 0.132573 13 H 0.118934 14 C -0.292838 15 C -0.291721 16 C -0.196550 17 C -0.291721 18 H 0.138683 19 H 0.150698 20 H 0.151555 21 H 0.136774 22 H 0.138683 23 H 0.150698 24 H 0.173741 25 H 0.131136 26 H 0.131136 27 H 0.173741 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012039 2 C 0.964013 3 C 0.138390 4 C -0.040302 5 C -0.167875 6 C 0.202775 7 C -0.167875 8 C -0.040302 14 C 0.012039 15 C -0.002340 16 C 0.091779 17 C -0.002340 Electronic spatial extent (au): = 2356.0233 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5679 Y= -0.9297 Z= 0.0000 Tot= 1.0894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6989 YY= -34.2293 ZZ= -56.4769 XY= -4.6214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2306 YY= 19.2391 ZZ= -3.0085 XY= -4.6214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2059 YYY= -53.9433 ZZZ= -0.0000 XYY= 2.9948 XXY= 15.3358 XXZ= -0.0000 XZZ= 2.8067 YZZ= -6.6798 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.5843 YYYY= -1782.5413 ZZZZ= -547.0156 XXXY= 228.7929 XXXZ= -0.0000 YYYX= 165.5794 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -420.3993 XXZZ= -154.3610 YYZZ= -401.4923 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 64.3316 N-N= 6.687798151208D+02 E-N=-2.403489914800D+03 KE= 4.640386083316D+02 Symmetry A' KE= 3.015377785113D+02 Symmetry A" KE= 1.625008298203D+02 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 0.000000545 -0.000003819 0.000035835 2 6 -0.000022329 0.000020177 -0.000015902 3 6 -0.000003831 -0.000026963 -0.000001055 4 6 0.000009519 0.000016457 0.000000095 5 6 -0.000004952 0.000021258 -0.000011223 6 6 0.000006176 -0.000023598 0.000005389 7 6 -0.000011176 0.000021774 -0.000001829 8 6 0.000004642 0.000016862 0.000007455 9 1 0.000010502 -0.000007844 -0.000003184 10 1 0.000000289 -0.000011826 0.000003432 11 1 0.000000446 0.000006105 -0.000000040 12 1 0.000002669 -0.000012023 -0.000000161 13 1 0.000000787 -0.000007038 0.000011481 14 6 0.000032949 -0.000006509 -0.000013077 15 6 -0.000099583 -0.000088819 0.000003944 16 6 0.000008339 0.000061826 0.000002125 17 6 -0.000039823 -0.000093779 -0.000086260 18 1 0.000044314 0.000054007 0.000020503 19 1 0.000009072 0.000010637 0.000032692 20 1 -0.000001309 0.000001112 -0.000000928 21 1 0.000002248 -0.000004489 0.000001736 22 1 0.000038906 0.000054456 0.000028666 23 1 0.000034128 0.000008557 -0.000005128 24 1 -0.000000213 -0.000008198 -0.000001392 25 1 -0.000012938 0.000005093 -0.000003044 26 1 -0.000007602 0.000004650 -0.000011099 27 1 -0.000001777 -0.000008068 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099583 RMS 0.000027442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072378 RMS 0.000011122 Search for a local minimum. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00543 0.00614 0.01085 0.01346 0.01764 Eigenvalues --- 0.01852 0.01859 0.02020 0.02073 0.02125 Eigenvalues --- 0.02194 0.02207 0.02272 0.02286 0.02362 Eigenvalues --- 0.02846 0.04026 0.04278 0.04442 0.04892 Eigenvalues --- 0.04978 0.05576 0.06171 0.06425 0.06899 Eigenvalues --- 0.08081 0.08088 0.08166 0.08169 0.08841 Eigenvalues --- 0.08917 0.09272 0.12074 0.12335 0.15933 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16273 0.22000 0.22000 0.22399 0.23448 Eigenvalues --- 0.24839 0.25000 0.25238 0.26213 0.28978 Eigenvalues --- 0.29116 0.33256 0.33318 0.34201 0.34201 Eigenvalues --- 0.34292 0.34416 0.34416 0.34464 0.34697 Eigenvalues --- 0.34697 0.35411 0.35411 0.35557 0.35734 Eigenvalues --- 0.35734 0.36072 0.36072 0.39267 0.40396 Eigenvalues --- 0.42783 0.44715 0.44782 0.47599 0.49678 RFO step: Lambda=-1.81530941D-07 EMin= 5.42816966D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052734 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.90D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80371 -0.00001 0.00000 -0.00007 -0.00007 2.80364 R2 2.96220 0.00000 0.00000 0.00001 0.00001 2.96220 R3 2.05012 -0.00000 0.00000 -0.00001 -0.00001 2.05011 R4 2.06992 0.00001 0.00000 0.00002 0.00002 2.06994 R5 2.67938 0.00002 0.00000 0.00005 0.00005 2.67942 R6 2.80371 -0.00001 0.00000 -0.00007 -0.00007 2.80364 R7 2.69497 0.00001 0.00000 0.00002 0.00002 2.69499 R8 2.69497 0.00001 0.00000 0.00002 0.00002 2.69499 R9 2.60192 -0.00000 0.00000 -0.00001 -0.00001 2.60191 R10 2.03970 -0.00001 0.00000 -0.00003 -0.00003 2.03967 R11 2.64041 0.00000 0.00000 0.00001 0.00001 2.64042 R12 2.04499 0.00000 0.00000 0.00001 0.00001 2.04500 R13 2.64041 0.00000 0.00000 0.00001 0.00001 2.64042 R14 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R15 2.60192 -0.00000 0.00000 -0.00001 -0.00001 2.60191 R16 2.04499 0.00000 0.00000 0.00001 0.00001 2.04500 R17 2.03970 -0.00001 0.00000 -0.00003 -0.00003 2.03967 R18 2.96220 0.00000 0.00000 0.00001 0.00001 2.96220 R19 2.06992 0.00001 0.00000 0.00002 0.00002 2.06994 R20 2.05012 -0.00000 0.00000 -0.00001 -0.00001 2.05011 R21 2.88245 0.00001 0.00000 0.00010 0.00010 2.88255 R22 2.06634 0.00007 0.00000 0.00021 0.00021 2.06655 R23 2.06169 -0.00003 0.00000 -0.00010 -0.00010 2.06160 R24 2.88245 0.00001 0.00000 0.00010 0.00010 2.88255 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R27 2.06634 0.00007 0.00000 0.00021 0.00021 2.06655 R28 2.06169 -0.00003 0.00000 -0.00010 -0.00010 2.06160 A1 1.90431 0.00000 0.00000 -0.00007 -0.00007 1.90424 A2 1.99285 0.00001 0.00000 0.00010 0.00010 1.99294 A3 1.88618 -0.00000 0.00000 0.00000 0.00000 1.88618 A4 1.92041 -0.00002 0.00000 -0.00012 -0.00012 1.92028 A5 1.87449 0.00001 0.00000 0.00011 0.00011 1.87460 A6 1.88165 -0.00000 0.00000 -0.00001 -0.00001 1.88164 A7 2.15591 -0.00000 0.00000 0.00007 0.00007 2.15598 A8 1.96820 0.00000 0.00000 -0.00014 -0.00014 1.96806 A9 2.15591 -0.00000 0.00000 0.00007 0.00007 2.15598 A10 2.11595 0.00001 0.00000 0.00002 0.00002 2.11598 A11 2.11595 0.00001 0.00000 0.00002 0.00002 2.11598 A12 2.05127 -0.00001 0.00000 -0.00005 -0.00005 2.05123 A13 2.11218 0.00001 0.00000 0.00003 0.00003 2.11222 A14 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A15 2.07000 -0.00001 0.00000 -0.00003 -0.00003 2.06997 A16 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A17 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A18 2.09531 -0.00000 0.00000 -0.00001 -0.00001 2.09531 A19 2.10641 -0.00000 0.00000 -0.00002 -0.00002 2.10640 A20 2.08838 0.00000 0.00000 0.00001 0.00001 2.08839 A21 2.08838 0.00000 0.00000 0.00001 0.00001 2.08839 A22 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A23 2.09531 -0.00000 0.00000 -0.00001 -0.00001 2.09531 A24 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A25 2.11218 0.00001 0.00000 0.00003 0.00003 2.11222 A26 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A27 2.07000 -0.00001 0.00000 -0.00003 -0.00003 2.06997 A28 1.90431 0.00000 0.00000 -0.00007 -0.00007 1.90424 A29 1.88618 -0.00000 0.00000 0.00000 0.00000 1.88618 A30 1.99285 0.00001 0.00000 0.00010 0.00010 1.99294 A31 1.87449 0.00001 0.00000 0.00011 0.00011 1.87460 A32 1.92041 -0.00002 0.00000 -0.00012 -0.00012 1.92028 A33 1.88165 -0.00000 0.00000 -0.00001 -0.00001 1.88164 A34 1.94164 0.00000 0.00000 0.00012 0.00012 1.94176 A35 1.89879 -0.00001 0.00000 -0.00014 -0.00014 1.89865 A36 1.87334 0.00001 0.00000 0.00010 0.00010 1.87344 A37 1.93141 -0.00000 0.00000 -0.00012 -0.00012 1.93129 A38 1.94738 0.00000 0.00000 0.00010 0.00010 1.94748 A39 1.86853 -0.00000 0.00000 -0.00007 -0.00007 1.86846 A40 1.94440 0.00000 0.00000 0.00017 0.00017 1.94457 A41 1.91296 0.00001 0.00000 0.00006 0.00006 1.91303 A42 1.91549 -0.00001 0.00000 -0.00015 -0.00015 1.91534 A43 1.91296 0.00001 0.00000 0.00006 0.00006 1.91303 A44 1.91549 -0.00001 0.00000 -0.00015 -0.00015 1.91534 A45 1.86066 0.00000 0.00000 -0.00001 -0.00001 1.86065 A46 1.94164 0.00000 0.00000 0.00012 0.00012 1.94176 A47 1.89879 -0.00001 0.00000 -0.00014 -0.00014 1.89865 A48 1.87334 0.00001 0.00000 0.00010 0.00010 1.87344 A49 1.93141 -0.00000 0.00000 -0.00012 -0.00012 1.93129 A50 1.94738 0.00000 0.00000 0.00010 0.00010 1.94748 A51 1.86853 -0.00000 0.00000 -0.00007 -0.00007 1.86846 D1 -2.00146 0.00001 0.00000 0.00054 0.00054 -2.00092 D2 1.05732 0.00001 0.00000 0.00050 0.00050 1.05782 D3 0.15523 -0.00000 0.00000 0.00040 0.00040 0.15563 D4 -3.06917 0.00000 0.00000 0.00036 0.00036 -3.06881 D5 2.24870 0.00000 0.00000 0.00044 0.00044 2.24914 D6 -0.97570 0.00000 0.00000 0.00041 0.00041 -0.97530 D7 -0.97100 0.00000 0.00000 0.00011 0.00011 -0.97089 D8 1.16102 -0.00000 0.00000 -0.00006 -0.00006 1.16096 D9 -3.10596 -0.00001 0.00000 -0.00016 -0.00016 -3.10612 D10 3.11312 0.00000 0.00000 0.00012 0.00012 3.11324 D11 -1.03805 -0.00000 0.00000 -0.00005 -0.00005 -1.03810 D12 0.97816 -0.00001 0.00000 -0.00015 -0.00015 0.97801 D13 1.06945 0.00001 0.00000 0.00014 0.00014 1.06959 D14 -3.08171 -0.00000 0.00000 -0.00003 -0.00003 -3.08174 D15 -1.06550 -0.00000 0.00000 -0.00013 -0.00013 -1.06563 D16 -0.04659 0.00000 0.00000 0.00018 0.00018 -0.04641 D17 3.09656 -0.00000 0.00000 -0.00023 -0.00023 3.09633 D18 -3.09656 0.00000 0.00000 0.00023 0.00023 -3.09633 D19 0.04659 -0.00000 0.00000 -0.00018 -0.00018 0.04641 D20 -1.05732 -0.00001 0.00000 -0.00050 -0.00050 -1.05782 D21 0.97570 -0.00000 0.00000 -0.00041 -0.00041 0.97530 D22 3.06917 -0.00000 0.00000 -0.00036 -0.00036 3.06881 D23 2.00146 -0.00001 0.00000 -0.00054 -0.00054 2.00092 D24 -2.24870 -0.00000 0.00000 -0.00044 -0.00044 -2.24914 D25 -0.15523 0.00000 0.00000 -0.00040 -0.00040 -0.15563 D26 3.13490 -0.00000 0.00000 -0.00020 -0.00020 3.13470 D27 -0.00876 -0.00001 0.00000 -0.00045 -0.00045 -0.00922 D28 -0.00820 0.00000 0.00000 0.00019 0.00019 -0.00800 D29 3.13133 -0.00000 0.00000 -0.00006 -0.00006 3.13127 D30 -3.13490 0.00000 0.00000 0.00020 0.00020 -3.13470 D31 0.00876 0.00001 0.00000 0.00045 0.00045 0.00922 D32 0.00820 -0.00000 0.00000 -0.00019 -0.00019 0.00800 D33 -3.13133 0.00000 0.00000 0.00006 0.00006 -3.13127 D34 0.00393 0.00000 0.00000 -0.00000 -0.00000 0.00393 D35 -3.14143 -0.00001 0.00000 -0.00034 -0.00034 3.14142 D36 -3.13563 0.00001 0.00000 0.00025 0.00025 -3.13538 D37 0.00219 -0.00000 0.00000 -0.00009 -0.00009 0.00210 D38 0.00065 -0.00000 0.00000 -0.00020 -0.00020 0.00045 D39 3.13741 -0.00000 0.00000 -0.00002 -0.00002 3.13739 D40 -3.13718 0.00000 0.00000 0.00014 0.00014 -3.13704 D41 -0.00042 0.00001 0.00000 0.00032 0.00032 -0.00010 D42 -0.00065 0.00000 0.00000 0.00020 0.00020 -0.00045 D43 3.13718 -0.00000 0.00000 -0.00014 -0.00014 3.13704 D44 -3.13741 0.00000 0.00000 0.00002 0.00002 -3.13739 D45 0.00042 -0.00001 0.00000 -0.00032 -0.00032 0.00010 D46 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D47 3.13563 -0.00001 0.00000 -0.00025 -0.00025 3.13538 D48 3.14143 0.00001 0.00000 0.00034 0.00034 -3.14142 D49 -0.00219 0.00000 0.00000 0.00009 0.00009 -0.00210 D50 0.97100 -0.00000 0.00000 -0.00011 -0.00011 0.97089 D51 -1.16102 0.00000 0.00000 0.00006 0.00006 -1.16096 D52 3.10596 0.00001 0.00000 0.00016 0.00016 3.10612 D53 -1.06945 -0.00001 0.00000 -0.00014 -0.00014 -1.06959 D54 3.08171 0.00000 0.00000 0.00003 0.00003 3.08174 D55 1.06550 0.00000 0.00000 0.00013 0.00013 1.06563 D56 -3.11312 -0.00000 0.00000 -0.00012 -0.00012 -3.11324 D57 1.03805 0.00000 0.00000 0.00005 0.00005 1.03810 D58 -0.97816 0.00001 0.00000 0.00015 0.00015 -0.97801 D59 -0.92741 0.00002 0.00000 0.00070 0.00070 -0.92670 D60 -3.04763 0.00001 0.00000 0.00047 0.00047 -3.04716 D61 1.19772 0.00001 0.00000 0.00053 0.00053 1.19825 D62 1.18561 0.00001 0.00000 0.00052 0.00052 1.18613 D63 -0.93461 -0.00000 0.00000 0.00029 0.00029 -0.93432 D64 -2.97245 -0.00000 0.00000 0.00035 0.00035 -2.97210 D65 -3.01896 0.00001 0.00000 0.00042 0.00042 -3.01854 D66 1.14401 -0.00000 0.00000 0.00019 0.00019 1.14420 D67 -0.89383 -0.00001 0.00000 0.00025 0.00025 -0.89358 D68 0.92741 -0.00002 0.00000 -0.00070 -0.00070 0.92670 D69 -1.18561 -0.00001 0.00000 -0.00052 -0.00052 -1.18613 D70 3.01896 -0.00001 0.00000 -0.00042 -0.00042 3.01854 D71 3.04763 -0.00001 0.00000 -0.00047 -0.00047 3.04716 D72 0.93461 0.00000 0.00000 -0.00029 -0.00029 0.93432 D73 -1.14401 0.00000 0.00000 -0.00019 -0.00019 -1.14420 D74 -1.19772 -0.00001 0.00000 -0.00053 -0.00053 -1.19825 D75 2.97245 0.00000 0.00000 -0.00035 -0.00035 2.97210 D76 0.89383 0.00001 0.00000 -0.00025 -0.00025 0.89358 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002292 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-9.077222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000272 -0.000511 -0.000046 2 6 0 -0.000163 -0.000441 1.483578 3 6 0 1.181865 -0.000266 2.266662 4 6 0 2.471127 -0.056713 1.659661 5 6 0 3.616289 -0.048179 2.424059 6 6 0 3.522830 0.011857 3.816884 7 6 0 2.276482 0.063026 4.446408 8 6 0 1.125626 0.054964 3.690606 9 1 0 0.173782 0.089267 4.198350 10 1 0 2.215983 0.105057 5.526066 11 1 0 4.426276 0.014430 4.415276 12 1 0 4.586849 -0.091726 1.947401 13 1 0 2.567046 -0.109376 0.585877 14 6 0 -1.363521 0.112640 2.057688 15 6 0 -2.008679 1.461083 1.585862 16 6 0 -2.012017 1.569930 0.064372 17 6 0 -0.618102 1.345664 -0.513121 18 1 0 0.049856 2.166883 -0.238660 19 1 0 -0.637828 1.299864 -1.602930 20 1 0 -2.377478 2.556506 -0.231996 21 1 0 -2.708862 0.838600 -0.357073 22 1 0 -1.453658 2.291676 2.030795 23 1 0 -3.020145 1.497598 1.993018 24 1 0 -1.972239 -0.701960 1.650605 25 1 0 -1.397292 0.043289 3.139815 26 1 0 0.977386 -0.153811 -0.444604 27 1 0 -0.653650 -0.811404 -0.339717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483623 0.000000 3 C 2.556445 1.417890 0.000000 4 C 2.977516 2.478194 1.426125 0.000000 5 C 4.354087 3.737045 2.439977 1.376870 0.000000 6 C 5.194358 4.225630 2.807749 2.400915 1.397248 7 C 4.995858 3.737045 2.439977 2.796102 2.428445 8 C 3.858968 2.478194 1.426125 2.438767 2.796102 9 H 4.202961 2.721818 2.180750 3.426959 3.875288 10 H 5.954900 4.611306 3.421141 3.878189 3.406873 11 H 6.252169 5.309278 3.891396 3.379509 2.150568 12 H 4.984230 4.611306 3.421141 2.135486 1.082168 13 H 2.635580 2.721818 2.180750 1.079346 2.117444 14 C 2.470935 1.483623 2.556445 3.858968 4.995858 15 C 2.947042 2.486092 3.574717 4.730520 5.883937 16 C 2.552949 2.920234 4.185269 5.028866 6.313812 17 C 1.567529 2.486092 3.574717 4.028770 5.338529 18 H 2.181065 2.768735 3.500659 3.796124 4.971520 19 H 2.160252 3.409390 4.469381 4.706422 6.010938 20 H 3.499034 3.890089 5.044729 5.823766 7.054378 21 H 2.857977 3.380686 4.767121 5.630372 6.966248 22 H 3.389803 2.768735 3.500659 4.588748 5.597673 23 H 3.916154 3.409390 4.469381 5.716736 6.827699 24 H 2.665582 2.099789 3.289419 4.489981 5.679551 25 H 3.436904 2.167258 2.723297 4.143130 5.065241 26 H 1.084872 2.167258 2.723297 2.582367 3.899256 27 H 1.095367 2.099789 3.289419 3.785671 5.143282 6 7 8 9 10 6 C 0.000000 7 C 1.397248 0.000000 8 C 2.400915 1.376870 0.000000 9 H 3.371592 2.117444 1.079346 0.000000 10 H 2.153563 1.082168 2.135486 2.435911 0.000000 11 H 1.083648 2.150568 3.379509 4.258681 2.475371 12 H 2.153563 3.406873 3.878189 4.957287 4.297275 13 H 3.371592 3.875288 3.426959 4.337872 4.957287 14 C 5.194358 4.354087 2.977516 2.635580 4.984230 15 C 6.138021 5.338529 4.028770 3.670165 5.933951 16 C 6.866110 6.313812 5.028866 4.905084 7.060590 17 C 6.138021 5.883937 4.730520 4.939997 6.785493 18 H 5.757875 5.597673 4.588748 4.900908 6.494250 19 H 6.953016 6.827699 5.716736 5.981564 7.771382 20 H 7.594887 7.054378 5.823766 5.676633 7.763038 21 H 7.545821 6.966248 5.630372 5.442703 7.707367 22 H 5.757875 4.971520 3.796124 3.492486 5.519464 23 H 6.953016 6.010938 4.706422 4.128929 6.468278 24 H 5.949629 5.143282 3.785671 3.423807 5.762958 25 H 4.966589 3.899256 2.582367 1.894963 4.330562 26 H 4.966589 5.065241 4.143130 4.718250 6.103280 27 H 5.949629 5.679551 4.489981 4.699990 6.594097 11 12 13 14 15 11 H 0.000000 12 H 2.475371 0.000000 13 H 4.258681 2.435911 0.000000 14 C 6.252169 5.954900 4.202961 0.000000 15 C 7.176840 6.785493 4.939997 1.567529 0.000000 16 C 7.924743 7.060590 4.905084 2.552949 1.525382 17 C 7.176840 5.933951 3.670165 2.947042 2.520467 18 H 6.741307 5.519464 3.492486 3.389803 2.839823 19 H 7.969711 6.468278 4.128929 3.916154 3.474712 20 H 8.622665 7.763038 5.676633 3.499034 2.154198 21 H 8.623501 7.707367 5.442703 2.857977 2.157021 22 H 6.741307 6.494250 4.900908 2.181065 1.093571 23 H 7.969711 7.771382 5.981564 2.160252 1.090950 24 H 7.006969 6.594097 4.699990 1.095367 2.164319 25 H 5.961676 6.103280 4.718250 1.084872 2.190594 26 H 5.961676 4.330562 1.894963 3.436904 3.955662 27 H 7.006969 5.762958 3.423807 2.665582 3.272332 16 17 18 19 20 16 C 0.000000 17 C 1.525382 0.000000 18 H 2.167833 1.093571 0.000000 19 H 2.177436 1.090950 1.756663 0.000000 20 H 1.093036 2.154198 2.458414 2.546565 0.000000 21 H 1.094556 2.157021 3.064128 2.460509 1.754041 22 H 2.167833 2.839823 2.725170 3.853989 2.458414 23 H 2.177436 3.474712 3.853989 4.318029 2.546565 24 H 2.771137 3.272332 3.986031 4.046411 3.784971 25 H 3.488103 3.955662 4.244759 4.964816 4.318116 26 H 3.488103 2.190594 2.507657 2.462480 4.318116 27 H 2.771137 2.164319 3.061915 2.460368 3.784971 21 22 23 24 25 21 H 0.000000 22 H 3.064128 0.000000 23 H 2.460509 1.756663 0.000000 24 H 2.635661 3.061915 2.460368 0.000000 25 H 3.818503 2.507657 2.462480 1.761735 0.000000 26 H 3.818503 4.244759 4.964816 3.659324 4.304184 27 H 2.635661 3.986031 4.046411 2.389987 3.659324 26 27 26 H 0.000000 27 H 1.761735 0.000000 Stoichiometry C12H15(1+) Framework group CS[SG(C4H3),X(C8H12)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350379 1.497560 1.235468 2 6 0 0.411886 0.678429 -0.000000 3 6 0 0.420265 -0.739435 0.000000 4 6 0 0.425336 -1.478969 1.219384 5 6 0 0.425336 -2.855830 1.214222 6 6 0 0.425069 -3.547180 0.000000 7 6 0 0.425336 -2.855830 -1.214222 8 6 0 0.425336 -1.478969 -1.219384 9 1 0 0.431430 -0.965842 -2.168936 10 1 0 0.429388 -3.401668 -2.148637 11 1 0 0.429030 -4.630821 0.000000 12 1 0 0.429388 -3.401668 2.148637 13 1 0 0.431430 -0.965842 2.168936 14 6 0 0.350379 1.497560 -1.235468 15 6 0 -1.003138 2.287830 -1.260234 16 6 0 -1.174952 3.129900 -0.000000 17 6 0 -1.003138 2.287830 1.260234 18 1 0 -1.825621 1.574429 1.362585 19 1 0 -1.002220 2.906186 2.159014 20 1 0 -2.165371 3.592282 -0.000000 21 1 0 -0.447776 3.947988 -0.000000 22 1 0 -1.825621 1.574429 -1.362585 23 1 0 -1.002220 2.906186 -2.159014 24 1 0 1.159546 2.234742 -1.194993 25 1 0 0.465255 0.928744 -2.152092 26 1 0 0.465255 0.928744 2.152092 27 1 0 1.159546 2.234742 1.194993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2057901 0.5656305 0.4839488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 187 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 179 symmetry adapted basis functions of A" symmetry. 414 basis functions, 624 primitive gaussians, 438 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 668.7823173104 Hartrees. NAtoms= 27 NActive= 27 NUniq= 17 SFac= 2.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 414 RedAO= T EigKep= 1.01D-06 NBF= 235 179 NBsUse= 413 1.00D-06 EigRej= 7.15D-07 NBFU= 235 178 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262352/Gau-300580.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000125 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.186803124 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0046 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 0.000000125 -0.000012458 0.000006909 2 6 -0.000001273 0.000002135 -0.000000960 3 6 -0.000001776 0.000015469 -0.000002027 4 6 -0.000003436 -0.000006099 -0.000000101 5 6 -0.000001683 -0.000000424 -0.000001640 6 6 0.000001969 0.000003899 0.000001090 7 6 -0.000002187 -0.000000382 -0.000000880 8 6 -0.000001745 -0.000006240 -0.000002653 9 1 -0.000004961 -0.000000819 -0.000000397 10 1 -0.000000327 -0.000000155 -0.000000211 11 1 -0.000000354 -0.000001371 -0.000000159 12 1 -0.000000330 -0.000000155 -0.000000207 13 1 -0.000002348 -0.000001036 -0.000004343 14 6 0.000005768 -0.000012926 -0.000001609 15 6 0.000003811 0.000001729 -0.000003280 16 6 -0.000005230 -0.000003167 -0.000003290 17 6 -0.000001435 0.000002164 0.000004639 18 1 0.000007581 0.000005244 0.000000271 19 1 -0.000002266 0.000001576 0.000004842 20 1 0.000005150 -0.000001506 0.000003495 21 1 -0.000003650 -0.000001110 -0.000002357 22 1 0.000003480 0.000005584 0.000006462 23 1 0.000003642 0.000001085 -0.000004077 24 1 0.000000481 0.000002946 0.000000257 25 1 -0.000003182 0.000001820 0.000005175 26 1 0.000003603 0.000001257 -0.000005065 27 1 0.000000573 0.000002938 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015469 RMS 0.000004066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019656 RMS 0.000003639 Search for a local minimum. Step number 2 out of a maximum of 162 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 DE= -1.19D-07 DEPred=-9.08D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.83D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00543 0.00586 0.00914 0.01381 0.01708 Eigenvalues --- 0.01852 0.01889 0.02020 0.02096 0.02132 Eigenvalues --- 0.02194 0.02232 0.02272 0.02329 0.02361 Eigenvalues --- 0.02828 0.04035 0.04278 0.04656 0.04883 Eigenvalues --- 0.04978 0.05674 0.06171 0.06428 0.06900 Eigenvalues --- 0.08088 0.08089 0.08170 0.08261 0.08841 Eigenvalues --- 0.08884 0.09271 0.11970 0.12075 0.15934 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16208 0.22000 0.22000 0.22501 0.23840 Eigenvalues --- 0.24839 0.25000 0.25238 0.26212 0.28979 Eigenvalues --- 0.29202 0.32747 0.33255 0.33758 0.34201 Eigenvalues --- 0.34233 0.34355 0.34416 0.34570 0.34651 Eigenvalues --- 0.34697 0.35411 0.35535 0.35559 0.35734 Eigenvalues --- 0.35737 0.36072 0.36288 0.39497 0.40395 Eigenvalues --- 0.43807 0.44709 0.44782 0.47599 0.49670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.85676193D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36207 -0.36207 Iteration 1 RMS(Cart)= 0.00041405 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.29D-12 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80364 -0.00001 -0.00003 -0.00001 -0.00004 2.80361 R2 2.96220 0.00000 0.00000 0.00000 0.00000 2.96220 R3 2.05011 0.00001 -0.00000 0.00002 0.00002 2.05013 R4 2.06994 -0.00000 0.00001 -0.00001 -0.00000 2.06994 R5 2.67942 -0.00002 0.00002 -0.00006 -0.00004 2.67938 R6 2.80364 -0.00001 -0.00003 -0.00001 -0.00004 2.80361 R7 2.69499 -0.00001 0.00001 -0.00002 -0.00001 2.69497 R8 2.69499 -0.00001 0.00001 -0.00002 -0.00001 2.69497 R9 2.60191 -0.00000 -0.00000 -0.00000 -0.00000 2.60190 R10 2.03967 0.00000 -0.00001 0.00002 0.00001 2.03968 R11 2.64042 0.00000 0.00000 0.00001 0.00001 2.64043 R12 2.04500 -0.00000 0.00000 -0.00000 0.00000 2.04500 R13 2.64042 0.00000 0.00000 0.00001 0.00001 2.64043 R14 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R15 2.60191 -0.00000 -0.00000 -0.00000 -0.00000 2.60190 R16 2.04500 -0.00000 0.00000 -0.00000 0.00000 2.04500 R17 2.03967 0.00000 -0.00001 0.00002 0.00001 2.03968 R18 2.96220 0.00000 0.00000 0.00000 0.00000 2.96220 R19 2.06994 -0.00000 0.00001 -0.00001 -0.00000 2.06994 R20 2.05011 0.00001 -0.00000 0.00002 0.00002 2.05013 R21 2.88255 -0.00000 0.00004 -0.00003 0.00001 2.88256 R22 2.06655 0.00001 0.00008 -0.00002 0.00006 2.06661 R23 2.06160 -0.00000 -0.00003 0.00001 -0.00003 2.06157 R24 2.88255 -0.00000 0.00004 -0.00003 0.00001 2.88256 R25 2.06554 -0.00000 0.00000 -0.00001 -0.00001 2.06553 R26 2.06841 0.00000 0.00000 0.00001 0.00002 2.06843 R27 2.06655 0.00001 0.00008 -0.00002 0.00006 2.06661 R28 2.06160 -0.00000 -0.00003 0.00001 -0.00003 2.06157 A1 1.90424 -0.00001 -0.00002 -0.00007 -0.00010 1.90415 A2 1.99294 0.00001 0.00004 0.00001 0.00005 1.99299 A3 1.88618 0.00000 0.00000 0.00004 0.00004 1.88621 A4 1.92028 -0.00000 -0.00004 -0.00001 -0.00006 1.92023 A5 1.87460 0.00001 0.00004 0.00002 0.00006 1.87466 A6 1.88164 -0.00000 -0.00000 0.00002 0.00002 1.88166 A7 2.15598 -0.00000 0.00002 -0.00004 -0.00001 2.15596 A8 1.96806 0.00001 -0.00005 0.00006 0.00001 1.96807 A9 2.15598 -0.00000 0.00002 -0.00004 -0.00001 2.15596 A10 2.11598 -0.00000 0.00001 -0.00002 -0.00002 2.11596 A11 2.11598 -0.00000 0.00001 -0.00002 -0.00002 2.11596 A12 2.05123 0.00001 -0.00002 0.00005 0.00003 2.05126 A13 2.11222 -0.00000 0.00001 -0.00003 -0.00002 2.11220 A14 2.10100 -0.00000 -0.00000 -0.00001 -0.00001 2.10099 A15 2.06997 0.00000 -0.00001 0.00003 0.00002 2.06999 A16 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A17 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A18 2.09531 0.00000 -0.00000 0.00000 0.00000 2.09531 A19 2.10640 0.00000 -0.00001 0.00001 0.00000 2.10640 A20 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A21 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A22 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A23 2.09531 0.00000 -0.00000 0.00000 0.00000 2.09531 A24 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A25 2.11222 -0.00000 0.00001 -0.00003 -0.00002 2.11220 A26 2.10100 -0.00000 -0.00000 -0.00001 -0.00001 2.10099 A27 2.06997 0.00000 -0.00001 0.00003 0.00002 2.06999 A28 1.90424 -0.00001 -0.00002 -0.00007 -0.00010 1.90415 A29 1.88618 0.00000 0.00000 0.00004 0.00004 1.88621 A30 1.99294 0.00001 0.00004 0.00001 0.00005 1.99299 A31 1.87460 0.00001 0.00004 0.00002 0.00006 1.87466 A32 1.92028 -0.00000 -0.00004 -0.00001 -0.00006 1.92023 A33 1.88164 -0.00000 -0.00000 0.00002 0.00002 1.88166 A34 1.94176 0.00000 0.00004 -0.00002 0.00003 1.94179 A35 1.89865 -0.00000 -0.00005 0.00002 -0.00003 1.89862 A36 1.87344 0.00000 0.00004 -0.00001 0.00002 1.87346 A37 1.93129 0.00000 -0.00004 0.00006 0.00002 1.93131 A38 1.94748 -0.00000 0.00004 -0.00006 -0.00002 1.94746 A39 1.86846 0.00000 -0.00003 0.00001 -0.00002 1.86844 A40 1.94457 -0.00000 0.00006 -0.00004 0.00002 1.94459 A41 1.91303 -0.00000 0.00002 -0.00005 -0.00003 1.91300 A42 1.91534 0.00000 -0.00005 0.00006 0.00001 1.91535 A43 1.91303 -0.00000 0.00002 -0.00005 -0.00003 1.91300 A44 1.91534 0.00000 -0.00005 0.00006 0.00001 1.91535 A45 1.86065 0.00000 -0.00000 0.00002 0.00001 1.86066 A46 1.94176 0.00000 0.00004 -0.00002 0.00003 1.94179 A47 1.89865 -0.00000 -0.00005 0.00002 -0.00003 1.89862 A48 1.87344 0.00000 0.00004 -0.00001 0.00002 1.87346 A49 1.93129 0.00000 -0.00004 0.00006 0.00002 1.93131 A50 1.94748 -0.00000 0.00004 -0.00006 -0.00002 1.94746 A51 1.86846 0.00000 -0.00003 0.00001 -0.00002 1.86844 D1 -2.00092 0.00001 0.00019 0.00032 0.00052 -2.00041 D2 1.05782 0.00001 0.00018 0.00004 0.00022 1.05804 D3 0.15563 0.00000 0.00014 0.00026 0.00040 0.15603 D4 -3.06881 -0.00000 0.00013 -0.00003 0.00010 -3.06871 D5 2.24914 0.00000 0.00016 0.00032 0.00048 2.24962 D6 -0.97530 0.00000 0.00015 0.00004 0.00018 -0.97512 D7 -0.97089 -0.00000 0.00004 -0.00006 -0.00002 -0.97091 D8 1.16096 0.00000 -0.00002 0.00002 0.00000 1.16097 D9 -3.10612 0.00000 -0.00006 0.00004 -0.00002 -3.10614 D10 3.11324 -0.00000 0.00004 -0.00001 0.00003 3.11327 D11 -1.03810 0.00000 -0.00002 0.00007 0.00005 -1.03805 D12 0.97801 0.00000 -0.00005 0.00008 0.00002 0.97804 D13 1.06959 -0.00000 0.00005 -0.00004 0.00001 1.06960 D14 -3.08174 0.00000 -0.00001 0.00004 0.00003 -3.08171 D15 -1.06563 0.00000 -0.00005 0.00005 0.00000 -1.06563 D16 -0.04641 -0.00000 0.00006 -0.00019 -0.00013 -0.04654 D17 3.09633 -0.00000 -0.00008 -0.00012 -0.00020 3.09613 D18 -3.09633 0.00000 0.00008 0.00012 0.00020 -3.09613 D19 0.04641 0.00000 -0.00006 0.00019 0.00013 0.04654 D20 -1.05782 -0.00001 -0.00018 -0.00004 -0.00022 -1.05804 D21 0.97530 -0.00000 -0.00015 -0.00004 -0.00018 0.97512 D22 3.06881 0.00000 -0.00013 0.00003 -0.00010 3.06871 D23 2.00092 -0.00001 -0.00019 -0.00032 -0.00052 2.00041 D24 -2.24914 -0.00000 -0.00016 -0.00032 -0.00048 -2.24962 D25 -0.15563 -0.00000 -0.00014 -0.00026 -0.00040 -0.15603 D26 3.13470 -0.00000 -0.00007 -0.00016 -0.00023 3.13447 D27 -0.00922 -0.00000 -0.00016 0.00001 -0.00016 -0.00937 D28 -0.00800 -0.00000 0.00007 -0.00023 -0.00016 -0.00817 D29 3.13127 -0.00000 -0.00002 -0.00007 -0.00009 3.13118 D30 -3.13470 0.00000 0.00007 0.00016 0.00023 -3.13447 D31 0.00922 0.00000 0.00016 -0.00001 0.00016 0.00937 D32 0.00800 0.00000 -0.00007 0.00023 0.00016 0.00817 D33 -3.13127 0.00000 0.00002 0.00007 0.00009 -3.13118 D34 0.00393 0.00000 -0.00000 0.00006 0.00006 0.00399 D35 3.14142 0.00000 -0.00012 0.00016 0.00004 3.14145 D36 -3.13538 -0.00000 0.00009 -0.00011 -0.00002 -3.13540 D37 0.00210 -0.00000 -0.00003 -0.00000 -0.00003 0.00207 D38 0.00045 0.00000 -0.00007 0.00013 0.00006 0.00050 D39 3.13739 0.00000 -0.00001 0.00001 0.00000 3.13739 D40 -3.13704 0.00000 0.00005 0.00002 0.00007 -3.13697 D41 -0.00010 -0.00000 0.00011 -0.00009 0.00002 -0.00008 D42 -0.00045 -0.00000 0.00007 -0.00013 -0.00006 -0.00050 D43 3.13704 -0.00000 -0.00005 -0.00002 -0.00007 3.13697 D44 -3.13739 -0.00000 0.00001 -0.00001 -0.00000 -3.13739 D45 0.00010 0.00000 -0.00011 0.00009 -0.00002 0.00008 D46 -0.00393 -0.00000 0.00000 -0.00006 -0.00006 -0.00399 D47 3.13538 0.00000 -0.00009 0.00011 0.00002 3.13540 D48 -3.14142 -0.00000 0.00012 -0.00016 -0.00004 -3.14145 D49 -0.00210 0.00000 0.00003 0.00000 0.00003 -0.00207 D50 0.97089 0.00000 -0.00004 0.00006 0.00002 0.97091 D51 -1.16096 -0.00000 0.00002 -0.00002 -0.00000 -1.16097 D52 3.10612 -0.00000 0.00006 -0.00004 0.00002 3.10614 D53 -1.06959 0.00000 -0.00005 0.00004 -0.00001 -1.06960 D54 3.08174 -0.00000 0.00001 -0.00004 -0.00003 3.08171 D55 1.06563 -0.00000 0.00005 -0.00005 -0.00000 1.06563 D56 -3.11324 0.00000 -0.00004 0.00001 -0.00003 -3.11327 D57 1.03810 -0.00000 0.00002 -0.00007 -0.00005 1.03805 D58 -0.97801 -0.00000 0.00005 -0.00008 -0.00002 -0.97804 D59 -0.92670 -0.00000 0.00025 -0.00014 0.00011 -0.92659 D60 -3.04716 0.00000 0.00017 -0.00003 0.00015 -3.04701 D61 1.19825 0.00000 0.00019 -0.00005 0.00014 1.19839 D62 1.18613 -0.00000 0.00019 -0.00009 0.00010 1.18623 D63 -0.93432 0.00000 0.00011 0.00003 0.00014 -0.93418 D64 -2.97210 0.00000 0.00013 0.00000 0.00013 -2.97197 D65 -3.01854 -0.00000 0.00015 -0.00007 0.00008 -3.01846 D66 1.14420 0.00000 0.00007 0.00005 0.00011 1.14431 D67 -0.89358 -0.00000 0.00009 0.00002 0.00011 -0.89348 D68 0.92670 0.00000 -0.00025 0.00014 -0.00011 0.92659 D69 -1.18613 0.00000 -0.00019 0.00009 -0.00010 -1.18623 D70 3.01854 0.00000 -0.00015 0.00007 -0.00008 3.01846 D71 3.04716 -0.00000 -0.00017 0.00003 -0.00015 3.04701 D72 0.93432 -0.00000 -0.00011 -0.00003 -0.00014 0.93418 D73 -1.14420 -0.00000 -0.00007 -0.00005 -0.00011 -1.14431 D74 -1.19825 -0.00000 -0.00019 0.00005 -0.00014 -1.19839 D75 2.97210 -0.00000 -0.00013 -0.00000 -0.00013 2.97197 D76 0.89358 0.00000 -0.00009 -0.00002 -0.00011 0.89348 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.428371D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5675 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4179 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4836 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4261 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4261 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0793 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0822 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3972 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3769 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0822 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0793 -DE/DX = 0.0 ! ! R18 R(14,15) 1.5675 -DE/DX = 0.0 ! ! R19 R(14,24) 1.0954 -DE/DX = 0.0 ! ! R20 R(14,25) 1.0849 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5254 -DE/DX = 0.0 ! ! R22 R(15,22) 1.0936 -DE/DX = 0.0 ! ! R23 R(15,23) 1.0909 -DE/DX = 0.0 ! ! R24 R(16,17) 1.5254 -DE/DX = 0.0 ! ! R25 R(16,20) 1.093 -DE/DX = 0.0 ! ! R26 R(16,21) 1.0946 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0909 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.1052 -DE/DX = 0.0 ! ! A2 A(2,1,26) 114.1872 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.0699 -DE/DX = 0.0 ! ! A4 A(17,1,26) 110.0242 -DE/DX = 0.0 ! ! A5 A(17,1,27) 107.4067 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.8101 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5284 -DE/DX = 0.0 ! ! A8 A(1,2,14) 112.7618 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.5284 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2366 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.2366 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.5267 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0211 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3783 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6006 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8709 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0763 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0523 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6876 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.6559 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.6559 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8709 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0523 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0763 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0211 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3783 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.6006 -DE/DX = 0.0 ! ! A28 A(2,14,15) 109.1052 -DE/DX = 0.0 ! ! A29 A(2,14,24) 108.0699 -DE/DX = 0.0 ! ! A30 A(2,14,25) 114.1872 -DE/DX = 0.0 ! ! A31 A(15,14,24) 107.4067 -DE/DX = 0.0 ! ! A32 A(15,14,25) 110.0242 -DE/DX = 0.0 ! ! A33 A(24,14,25) 107.8101 -DE/DX = 0.0 ! ! A34 A(14,15,16) 111.2548 -DE/DX = 0.0 ! ! A35 A(14,15,22) 108.7848 -DE/DX = 0.0 ! ! A36 A(14,15,23) 107.3402 -DE/DX = 0.0 ! ! A37 A(16,15,22) 110.6549 -DE/DX = 0.0 ! ! A38 A(16,15,23) 111.5826 -DE/DX = 0.0 ! ! A39 A(22,15,23) 107.0548 -DE/DX = 0.0 ! ! A40 A(15,16,17) 111.4157 -DE/DX = 0.0 ! ! A41 A(15,16,20) 109.6083 -DE/DX = 0.0 ! ! A42 A(15,16,21) 109.7412 -DE/DX = 0.0 ! ! A43 A(17,16,20) 109.6083 -DE/DX = 0.0 ! ! A44 A(17,16,21) 109.7412 -DE/DX = 0.0 ! ! A45 A(20,16,21) 106.6072 -DE/DX = 0.0 ! ! A46 A(1,17,16) 111.2548 -DE/DX = 0.0 ! ! A47 A(1,17,18) 108.7848 -DE/DX = 0.0 ! ! A48 A(1,17,19) 107.3402 -DE/DX = 0.0 ! ! A49 A(16,17,18) 110.6549 -DE/DX = 0.0 ! ! A50 A(16,17,19) 111.5826 -DE/DX = 0.0 ! ! A51 A(18,17,19) 107.0548 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -114.6444 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) 60.6087 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 8.9168 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -175.83 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 128.8663 -DE/DX = 0.0 ! ! D6 D(27,1,2,14) -55.8805 -DE/DX = 0.0 ! ! D7 D(2,1,17,16) -55.6279 -DE/DX = 0.0 ! ! D8 D(2,1,17,18) 66.5183 -DE/DX = 0.0 ! ! D9 D(2,1,17,19) -177.9673 -DE/DX = 0.0 ! ! D10 D(26,1,17,16) 178.3754 -DE/DX = 0.0 ! ! D11 D(26,1,17,18) -59.4785 -DE/DX = 0.0 ! ! D12 D(26,1,17,19) 56.0359 -DE/DX = 0.0 ! ! D13 D(27,1,17,16) 61.2832 -DE/DX = 0.0 ! ! D14 D(27,1,17,18) -176.5707 -DE/DX = 0.0 ! ! D15 D(27,1,17,19) -61.0563 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -2.659 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 177.4068 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -177.4068 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 2.659 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -60.6087 -DE/DX = 0.0 ! ! D21 D(1,2,14,24) 55.8805 -DE/DX = 0.0 ! ! D22 D(1,2,14,25) 175.83 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 114.6444 -DE/DX = 0.0 ! ! D24 D(3,2,14,24) -128.8663 -DE/DX = 0.0 ! ! D25 D(3,2,14,25) -8.9168 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 179.6051 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -0.528 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -0.4584 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) 179.4085 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) -179.6051 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 0.528 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) 0.4584 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) -179.4085 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.2251 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 179.9898 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) -179.6441 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) 0.1206 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.0255 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 179.759 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) -179.7393 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -0.0058 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) -0.0255 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) 179.7393 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) -179.759 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) 0.0058 -DE/DX = 0.0 ! ! D46 D(6,7,8,3) -0.2251 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 179.6441 -DE/DX = 0.0 ! ! D48 D(10,7,8,3) -179.9898 -DE/DX = 0.0 ! ! D49 D(10,7,8,9) -0.1206 -DE/DX = 0.0 ! ! D50 D(2,14,15,16) 55.6279 -DE/DX = 0.0 ! ! D51 D(2,14,15,22) -66.5183 -DE/DX = 0.0 ! ! D52 D(2,14,15,23) 177.9673 -DE/DX = 0.0 ! ! D53 D(24,14,15,16) -61.2832 -DE/DX = 0.0 ! ! D54 D(24,14,15,22) 176.5707 -DE/DX = 0.0 ! ! D55 D(24,14,15,23) 61.0563 -DE/DX = 0.0 ! ! D56 D(25,14,15,16) -178.3754 -DE/DX = 0.0 ! ! D57 D(25,14,15,22) 59.4785 -DE/DX = 0.0 ! ! D58 D(25,14,15,23) -56.0359 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -53.0962 -DE/DX = 0.0 ! ! D60 D(14,15,16,20) -174.5891 -DE/DX = 0.0 ! ! D61 D(14,15,16,21) 68.6548 -DE/DX = 0.0 ! ! D62 D(22,15,16,17) 67.9604 -DE/DX = 0.0 ! ! D63 D(22,15,16,20) -53.5326 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) -170.2886 -DE/DX = 0.0 ! ! D65 D(23,15,16,17) -172.9495 -DE/DX = 0.0 ! ! D66 D(23,15,16,20) 65.5576 -DE/DX = 0.0 ! ! D67 D(23,15,16,21) -51.1985 -DE/DX = 0.0 ! ! D68 D(15,16,17,1) 53.0962 -DE/DX = 0.0 ! ! D69 D(15,16,17,18) -67.9604 -DE/DX = 0.0 ! ! D70 D(15,16,17,19) 172.9495 -DE/DX = 0.0 ! ! D71 D(20,16,17,1) 174.5891 -DE/DX = 0.0 ! ! D72 D(20,16,17,18) 53.5326 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) -65.5576 -DE/DX = 0.0 ! ! D74 D(21,16,17,1) -68.6548 -DE/DX = 0.0 ! ! D75 D(21,16,17,18) 170.2886 -DE/DX = 0.0 ! ! D76 D(21,16,17,19) 51.1985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000272 -0.000511 -0.000046 2 6 0 -0.000163 -0.000441 1.483578 3 6 0 1.181865 -0.000266 2.266662 4 6 0 2.471127 -0.056713 1.659661 5 6 0 3.616289 -0.048179 2.424059 6 6 0 3.522830 0.011857 3.816884 7 6 0 2.276482 0.063026 4.446408 8 6 0 1.125626 0.054964 3.690606 9 1 0 0.173782 0.089267 4.198350 10 1 0 2.215983 0.105057 5.526066 11 1 0 4.426276 0.014430 4.415276 12 1 0 4.586849 -0.091726 1.947401 13 1 0 2.567046 -0.109376 0.585877 14 6 0 -1.363521 0.112640 2.057688 15 6 0 -2.008679 1.461083 1.585862 16 6 0 -2.012017 1.569930 0.064372 17 6 0 -0.618102 1.345664 -0.513121 18 1 0 0.049856 2.166883 -0.238660 19 1 0 -0.637828 1.299864 -1.602930 20 1 0 -2.377478 2.556506 -0.231996 21 1 0 -2.708862 0.838600 -0.357073 22 1 0 -1.453658 2.291676 2.030795 23 1 0 -3.020145 1.497598 1.993018 24 1 0 -1.972239 -0.701960 1.650605 25 1 0 -1.397292 0.043289 3.139815 26 1 0 0.977386 -0.153811 -0.444604 27 1 0 -0.653650 -0.811404 -0.339717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483623 0.000000 3 C 2.556445 1.417890 0.000000 4 C 2.977516 2.478194 1.426125 0.000000 5 C 4.354087 3.737045 2.439977 1.376870 0.000000 6 C 5.194358 4.225630 2.807749 2.400915 1.397248 7 C 4.995858 3.737045 2.439977 2.796102 2.428445 8 C 3.858968 2.478194 1.426125 2.438767 2.796102 9 H 4.202961 2.721818 2.180750 3.426959 3.875288 10 H 5.954900 4.611306 3.421141 3.878189 3.406873 11 H 6.252169 5.309278 3.891396 3.379509 2.150568 12 H 4.984230 4.611306 3.421141 2.135486 1.082168 13 H 2.635580 2.721818 2.180750 1.079346 2.117444 14 C 2.470935 1.483623 2.556445 3.858968 4.995858 15 C 2.947042 2.486092 3.574717 4.730520 5.883937 16 C 2.552949 2.920234 4.185269 5.028866 6.313812 17 C 1.567529 2.486092 3.574717 4.028770 5.338529 18 H 2.181065 2.768735 3.500659 3.796124 4.971520 19 H 2.160252 3.409390 4.469381 4.706422 6.010938 20 H 3.499034 3.890089 5.044729 5.823766 7.054378 21 H 2.857977 3.380686 4.767121 5.630372 6.966248 22 H 3.389803 2.768735 3.500659 4.588748 5.597673 23 H 3.916154 3.409390 4.469381 5.716736 6.827699 24 H 2.665582 2.099789 3.289419 4.489981 5.679551 25 H 3.436904 2.167258 2.723297 4.143130 5.065241 26 H 1.084872 2.167258 2.723297 2.582367 3.899256 27 H 1.095367 2.099789 3.289419 3.785671 5.143282 6 7 8 9 10 6 C 0.000000 7 C 1.397248 0.000000 8 C 2.400915 1.376870 0.000000 9 H 3.371592 2.117444 1.079346 0.000000 10 H 2.153563 1.082168 2.135486 2.435911 0.000000 11 H 1.083648 2.150568 3.379509 4.258681 2.475371 12 H 2.153563 3.406873 3.878189 4.957287 4.297275 13 H 3.371592 3.875288 3.426959 4.337872 4.957287 14 C 5.194358 4.354087 2.977516 2.635580 4.984230 15 C 6.138021 5.338529 4.028770 3.670165 5.933951 16 C 6.866110 6.313812 5.028866 4.905084 7.060590 17 C 6.138021 5.883937 4.730520 4.939997 6.785493 18 H 5.757875 5.597673 4.588748 4.900908 6.494250 19 H 6.953016 6.827699 5.716736 5.981564 7.771382 20 H 7.594887 7.054378 5.823766 5.676633 7.763038 21 H 7.545821 6.966248 5.630372 5.442703 7.707367 22 H 5.757875 4.971520 3.796124 3.492486 5.519464 23 H 6.953016 6.010938 4.706422 4.128929 6.468278 24 H 5.949629 5.143282 3.785671 3.423807 5.762958 25 H 4.966589 3.899256 2.582367 1.894963 4.330562 26 H 4.966589 5.065241 4.143130 4.718250 6.103280 27 H 5.949629 5.679551 4.489981 4.699990 6.594097 11 12 13 14 15 11 H 0.000000 12 H 2.475371 0.000000 13 H 4.258681 2.435911 0.000000 14 C 6.252169 5.954900 4.202961 0.000000 15 C 7.176840 6.785493 4.939997 1.567529 0.000000 16 C 7.924743 7.060590 4.905084 2.552949 1.525382 17 C 7.176840 5.933951 3.670165 2.947042 2.520467 18 H 6.741307 5.519464 3.492486 3.389803 2.839823 19 H 7.969711 6.468278 4.128929 3.916154 3.474712 20 H 8.622665 7.763038 5.676633 3.499034 2.154198 21 H 8.623501 7.707367 5.442703 2.857977 2.157021 22 H 6.741307 6.494250 4.900908 2.181065 1.093571 23 H 7.969711 7.771382 5.981564 2.160252 1.090950 24 H 7.006969 6.594097 4.699990 1.095367 2.164319 25 H 5.961676 6.103280 4.718250 1.084872 2.190594 26 H 5.961676 4.330562 1.894963 3.436904 3.955662 27 H 7.006969 5.762958 3.423807 2.665582 3.272332 16 17 18 19 20 16 C 0.000000 17 C 1.525382 0.000000 18 H 2.167833 1.093571 0.000000 19 H 2.177436 1.090950 1.756663 0.000000 20 H 1.093036 2.154198 2.458414 2.546565 0.000000 21 H 1.094556 2.157021 3.064128 2.460509 1.754041 22 H 2.167833 2.839823 2.725170 3.853989 2.458414 23 H 2.177436 3.474712 3.853989 4.318029 2.546565 24 H 2.771137 3.272332 3.986031 4.046411 3.784971 25 H 3.488103 3.955662 4.244759 4.964816 4.318116 26 H 3.488103 2.190594 2.507657 2.462480 4.318116 27 H 2.771137 2.164319 3.061915 2.460368 3.784971 21 22 23 24 25 21 H 0.000000 22 H 3.064128 0.000000 23 H 2.460509 1.756663 0.000000 24 H 2.635661 3.061915 2.460368 0.000000 25 H 3.818503 2.507657 2.462480 1.761735 0.000000 26 H 3.818503 4.244759 4.964816 3.659324 4.304184 27 H 2.635661 3.986031 4.046411 2.389987 3.659324 26 27 26 H 0.000000 27 H 1.761735 0.000000 Stoichiometry C12H15(1+) Framework group CS[SG(C4H3),X(C8H12)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350379 1.497560 1.235468 2 6 0 0.411886 0.678429 0.000000 3 6 0 0.420265 -0.739435 -0.000000 4 6 0 0.425336 -1.478969 1.219384 5 6 0 0.425336 -2.855830 1.214222 6 6 0 0.425069 -3.547180 -0.000000 7 6 0 0.425336 -2.855830 -1.214222 8 6 0 0.425336 -1.478969 -1.219384 9 1 0 0.431430 -0.965842 -2.168936 10 1 0 0.429388 -3.401668 -2.148637 11 1 0 0.429030 -4.630821 -0.000000 12 1 0 0.429388 -3.401668 2.148637 13 1 0 0.431430 -0.965842 2.168936 14 6 0 0.350379 1.497560 -1.235468 15 6 0 -1.003138 2.287830 -1.260234 16 6 0 -1.174952 3.129900 0.000000 17 6 0 -1.003138 2.287830 1.260234 18 1 0 -1.825621 1.574429 1.362585 19 1 0 -1.002220 2.906186 2.159014 20 1 0 -2.165371 3.592282 0.000000 21 1 0 -0.447776 3.947988 0.000000 22 1 0 -1.825621 1.574429 -1.362585 23 1 0 -1.002220 2.906186 -2.159014 24 1 0 1.159546 2.234742 -1.194993 25 1 0 0.465255 0.928744 -2.152092 26 1 0 0.465255 0.928744 2.152092 27 1 0 1.159546 2.234742 1.194993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2057901 0.5656305 0.4839488 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.41658 -10.36610 -10.35776 -10.35774 -10.35728 Alpha occ. eigenvalues -- -10.33960 -10.33958 -10.33833 -10.33831 -10.32152 Alpha occ. eigenvalues -- -10.32152 -10.30399 -1.04815 -1.00962 -0.94383 Alpha occ. eigenvalues -- -0.92753 -0.90719 -0.88931 -0.80608 -0.79214 Alpha occ. eigenvalues -- -0.76124 -0.74111 -0.71418 -0.68791 -0.64405 Alpha occ. eigenvalues -- -0.63918 -0.62132 -0.60156 -0.59254 -0.59103 Alpha occ. eigenvalues -- -0.58837 -0.56108 -0.56001 -0.54225 -0.53059 Alpha occ. eigenvalues -- -0.52505 -0.51275 -0.50466 -0.48455 -0.47443 Alpha occ. eigenvalues -- -0.46912 -0.44145 -0.42943 Alpha virt. eigenvalues -- -0.28601 -0.17797 -0.15322 -0.12404 -0.10348 Alpha virt. eigenvalues -- -0.10252 -0.09779 -0.08790 -0.08373 -0.07787 Alpha virt. eigenvalues -- -0.06639 -0.06545 -0.05610 -0.05410 -0.05326 Alpha virt. eigenvalues -- -0.04233 -0.03413 -0.03343 -0.03172 -0.02216 Alpha virt. eigenvalues -- -0.01876 -0.01630 -0.01285 0.00296 0.00301 Alpha virt. eigenvalues -- 0.00627 0.01084 0.01501 0.01617 0.02915 Alpha virt. eigenvalues -- 0.03092 0.03975 0.04118 0.04240 0.04547 Alpha virt. eigenvalues -- 0.05134 0.05233 0.05567 0.05591 0.06271 Alpha virt. eigenvalues -- 0.06570 0.06887 0.06990 0.07908 0.08252 Alpha virt. eigenvalues -- 0.08344 0.09385 0.09628 0.09744 0.09980 Alpha virt. eigenvalues -- 0.10208 0.11168 0.11713 0.11844 0.12286 Alpha virt. eigenvalues -- 0.12848 0.12931 0.13141 0.13511 0.13998 Alpha virt. eigenvalues -- 0.14583 0.15444 0.16050 0.16449 0.16962 Alpha virt. eigenvalues -- 0.17957 0.18250 0.19127 0.19452 0.19674 Alpha virt. eigenvalues -- 0.20152 0.22095 0.22341 0.23151 0.23670 Alpha virt. eigenvalues -- 0.25178 0.26342 0.28976 0.30412 0.30607 Alpha virt. eigenvalues -- 0.30761 0.31412 0.32728 0.33238 0.34894 Alpha virt. eigenvalues -- 0.35774 0.36392 0.36919 0.38123 0.38540 Alpha virt. eigenvalues -- 0.38935 0.39932 0.40416 0.40821 0.41433 Alpha virt. eigenvalues -- 0.42473 0.43315 0.43992 0.44118 0.44973 Alpha virt. eigenvalues -- 0.46325 0.46404 0.47706 0.48243 0.48521 Alpha virt. eigenvalues -- 0.49003 0.50014 0.50698 0.50787 0.51363 Alpha virt. eigenvalues -- 0.51382 0.52767 0.53630 0.54622 0.54850 Alpha virt. eigenvalues -- 0.56031 0.56178 0.56573 0.57371 0.58160 Alpha virt. eigenvalues -- 0.59568 0.60449 0.60903 0.61242 0.61313 Alpha virt. eigenvalues -- 0.61572 0.62902 0.63869 0.64271 0.65456 Alpha virt. eigenvalues -- 0.66437 0.66608 0.66749 0.67756 0.68699 Alpha virt. eigenvalues -- 0.69263 0.69778 0.70176 0.70857 0.73283 Alpha virt. eigenvalues -- 0.73740 0.76246 0.77031 0.79580 0.80182 Alpha virt. eigenvalues -- 0.80951 0.81942 0.84827 0.85574 0.88547 Alpha virt. eigenvalues -- 0.90430 0.91371 0.93106 0.94021 0.94550 Alpha virt. eigenvalues -- 0.96055 0.98896 0.99061 1.00276 1.01022 Alpha virt. eigenvalues -- 1.06300 1.06682 1.08225 1.08449 1.11065 Alpha virt. eigenvalues -- 1.11643 1.12465 1.12795 1.13225 1.14401 Alpha virt. eigenvalues -- 1.15539 1.16744 1.17533 1.18822 1.19497 Alpha virt. eigenvalues -- 1.20007 1.20198 1.21705 1.22211 1.23570 Alpha virt. eigenvalues -- 1.26272 1.26550 1.27531 1.28058 1.28863 Alpha virt. eigenvalues -- 1.30195 1.30202 1.33576 1.34301 1.36770 Alpha virt. eigenvalues -- 1.37800 1.39339 1.40547 1.42737 1.45478 Alpha virt. eigenvalues -- 1.46641 1.48455 1.52765 1.52975 1.59501 Alpha virt. eigenvalues -- 1.60108 1.61619 1.62508 1.64363 1.65000 Alpha virt. eigenvalues -- 1.66086 1.69690 1.72916 1.74824 1.77452 Alpha virt. eigenvalues -- 1.77574 1.78897 1.80694 1.84062 1.85537 Alpha virt. eigenvalues -- 1.87513 1.92436 1.97785 2.00966 2.03732 Alpha virt. eigenvalues -- 2.04356 2.06674 2.08045 2.08449 2.10720 Alpha virt. eigenvalues -- 2.16330 2.16890 2.18366 2.18630 2.19522 Alpha virt. eigenvalues -- 2.20126 2.22053 2.22120 2.24010 2.25188 Alpha virt. eigenvalues -- 2.28853 2.36087 2.38566 2.39825 2.41751 Alpha virt. eigenvalues -- 2.42486 2.47058 2.49140 2.49680 2.50732 Alpha virt. eigenvalues -- 2.51962 2.57409 2.58012 2.60927 2.61516 Alpha virt. eigenvalues -- 2.61756 2.63288 2.65779 2.66798 2.67088 Alpha virt. eigenvalues -- 2.67371 2.67730 2.68309 2.70181 2.70730 Alpha virt. eigenvalues -- 2.73101 2.74110 2.79363 2.79724 2.80790 Alpha virt. eigenvalues -- 2.81783 2.82517 2.85483 2.86641 2.88764 Alpha virt. eigenvalues -- 2.92223 2.93924 2.94376 2.94637 3.01441 Alpha virt. eigenvalues -- 3.02025 3.03550 3.06784 3.10075 3.12010 Alpha virt. eigenvalues -- 3.12558 3.13736 3.15212 3.15823 3.16403 Alpha virt. eigenvalues -- 3.17847 3.19253 3.20255 3.21243 3.24693 Alpha virt. eigenvalues -- 3.25327 3.25858 3.27974 3.28997 3.31342 Alpha virt. eigenvalues -- 3.31831 3.32309 3.35898 3.36171 3.37136 Alpha virt. eigenvalues -- 3.39469 3.39569 3.40031 3.41144 3.41913 Alpha virt. eigenvalues -- 3.43102 3.44134 3.46768 3.47273 3.48598 Alpha virt. eigenvalues -- 3.49241 3.49295 3.50633 3.51167 3.52557 Alpha virt. eigenvalues -- 3.52792 3.55522 3.56741 3.56972 3.57715 Alpha virt. eigenvalues -- 3.57795 3.59404 3.60550 3.62726 3.63843 Alpha virt. eigenvalues -- 3.66240 3.66391 3.71718 3.71890 3.74468 Alpha virt. eigenvalues -- 3.75400 3.77446 3.78073 3.78766 3.79651 Alpha virt. eigenvalues -- 3.82750 3.87235 3.91075 3.94020 4.02740 Alpha virt. eigenvalues -- 4.08747 4.09291 4.10340 4.12291 4.17011 Alpha virt. eigenvalues -- 4.17511 4.18439 4.28342 4.29774 4.33607 Alpha virt. eigenvalues -- 4.39030 4.42000 4.44264 4.49880 4.56533 Alpha virt. eigenvalues -- 4.63898 4.89560 5.11374 23.49900 23.69098 Alpha virt. eigenvalues -- 23.78320 23.82503 23.84015 23.84944 23.85317 Alpha virt. eigenvalues -- 23.87286 23.92559 23.93998 24.04842 24.05267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.452857 -0.608065 0.500114 0.261701 -0.029820 -0.009454 2 C -0.608065 9.557219 -3.698863 0.128272 0.120065 -0.138821 3 C 0.500114 -3.698863 8.849996 0.071193 -0.027920 -0.208627 4 C 0.261701 0.128272 0.071193 5.781402 -0.122635 0.250950 5 C -0.029820 0.120065 -0.027920 -0.122635 5.869282 0.222515 6 C -0.009454 -0.138821 -0.208627 0.250950 0.222515 5.010731 7 C -0.010799 0.120065 -0.027920 -0.379017 0.341943 0.222515 8 C -0.474111 0.128272 0.071193 0.191817 -0.379017 0.250950 9 H -0.001331 -0.000235 -0.056009 0.016009 -0.006279 0.016364 10 H 0.000343 -0.002688 0.022706 -0.003592 0.016229 -0.057754 11 H 0.000078 0.004798 -0.005171 0.025654 -0.071628 0.438535 12 H 0.001047 -0.002688 0.022706 -0.029650 0.404184 -0.057754 13 H -0.003037 -0.000235 -0.056009 0.438901 -0.069664 0.016364 14 C -0.665032 -0.608065 0.500114 -0.474111 -0.010799 -0.009454 15 C 0.087306 -0.023316 0.082232 0.030349 0.013298 -0.001833 16 C 0.093646 -0.034901 -0.151148 -0.013460 -0.009771 0.000542 17 C 0.059328 -0.023316 0.082232 -0.031995 0.011537 -0.001833 18 H -0.093240 0.056590 -0.013587 0.004146 0.004391 0.000108 19 H -0.000634 -0.028541 0.001718 0.000314 0.000086 -0.000016 20 H 0.012845 -0.013620 -0.000032 -0.000389 -0.000307 0.000051 21 H -0.020242 0.031926 0.001756 0.001869 0.000158 0.000024 22 H -0.004582 0.056590 -0.013587 0.004295 0.001081 0.000108 23 H -0.003358 -0.028541 0.001718 -0.002352 -0.000132 -0.000016 24 H -0.067878 0.022077 0.027820 0.002452 -0.000497 0.000795 25 H 0.025905 0.000321 -0.071662 -0.008072 0.000499 -0.002161 26 H 0.393806 0.000321 -0.071662 -0.005815 0.021915 -0.002161 27 H 0.395356 0.022077 0.027820 0.020952 0.001757 0.000795 7 8 9 10 11 12 1 C -0.010799 -0.474111 -0.001331 0.000343 0.000078 0.001047 2 C 0.120065 0.128272 -0.000235 -0.002688 0.004798 -0.002688 3 C -0.027920 0.071193 -0.056009 0.022706 -0.005171 0.022706 4 C -0.379017 0.191817 0.016009 -0.003592 0.025654 -0.029650 5 C 0.341943 -0.379017 -0.006279 0.016229 -0.071628 0.404184 6 C 0.222515 0.250950 0.016364 -0.057754 0.438535 -0.057754 7 C 5.869282 -0.122635 -0.069664 0.404184 -0.071628 0.016229 8 C -0.122635 5.781402 0.438901 -0.029650 0.025654 -0.003592 9 H -0.069664 0.438901 0.543521 -0.005232 -0.000317 0.000078 10 H 0.404184 -0.029650 -0.005232 0.526235 -0.004327 -0.000269 11 H -0.071628 0.025654 -0.000317 -0.004327 0.518753 -0.004327 12 H 0.016229 -0.003592 0.000078 -0.000269 -0.004327 0.526235 13 H -0.006279 0.016009 -0.000371 0.000078 -0.000317 -0.005232 14 C -0.029820 0.261701 -0.003037 0.001047 0.000078 0.000343 15 C 0.011537 -0.031995 0.002491 0.000077 -0.000036 -0.000013 16 C -0.009771 -0.013460 -0.000108 0.000003 0.000003 0.000003 17 C 0.013298 0.030349 -0.000444 -0.000013 -0.000036 0.000077 18 H 0.001081 0.004295 -0.000002 -0.000000 -0.000000 0.000001 19 H -0.000132 -0.002352 0.000000 0.000000 0.000000 -0.000000 20 H -0.000307 -0.000389 -0.000002 -0.000000 -0.000000 -0.000000 21 H 0.000158 0.001869 -0.000007 0.000000 -0.000000 0.000000 22 H 0.004391 0.004146 -0.000128 0.000001 -0.000000 -0.000000 23 H 0.000086 0.000314 0.000073 -0.000000 0.000000 0.000000 24 H 0.001757 0.020952 -0.000002 -0.000002 -0.000000 -0.000000 25 H 0.021915 -0.005815 0.006772 0.000052 -0.000001 0.000000 26 H 0.000499 -0.008072 0.000048 0.000000 -0.000001 0.000052 27 H -0.000497 0.002452 -0.000021 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.003037 -0.665032 0.087306 0.093646 0.059328 -0.093240 2 C -0.000235 -0.608065 -0.023316 -0.034901 -0.023316 0.056590 3 C -0.056009 0.500114 0.082232 -0.151148 0.082232 -0.013587 4 C 0.438901 -0.474111 0.030349 -0.013460 -0.031995 0.004146 5 C -0.069664 -0.010799 0.013298 -0.009771 0.011537 0.004391 6 C 0.016364 -0.009454 -0.001833 0.000542 -0.001833 0.000108 7 C -0.006279 -0.029820 0.011537 -0.009771 0.013298 0.001081 8 C 0.016009 0.261701 -0.031995 -0.013460 0.030349 0.004295 9 H -0.000371 -0.003037 0.002491 -0.000108 -0.000444 -0.000002 10 H 0.000078 0.001047 0.000077 0.000003 -0.000013 -0.000000 11 H -0.000317 0.000078 -0.000036 0.000003 -0.000036 -0.000000 12 H -0.005232 0.000343 -0.000013 0.000003 0.000077 0.000001 13 H 0.543521 -0.001331 -0.000444 -0.000108 0.002491 -0.000128 14 C -0.001331 6.452857 0.059328 0.093646 0.087306 -0.004582 15 C -0.000444 0.059328 5.227708 0.120513 -0.041385 0.005066 16 C -0.000108 0.093646 0.120513 5.343192 0.120513 -0.056009 17 C 0.002491 0.087306 -0.041385 0.120513 5.227708 0.443631 18 H -0.000128 -0.004582 0.005066 -0.056009 0.443631 0.541302 19 H 0.000073 -0.003358 0.005396 -0.040489 0.436236 -0.030408 20 H -0.000002 0.012845 -0.047149 0.449549 -0.047149 -0.006162 21 H -0.000007 -0.020242 -0.035616 0.420274 -0.035616 0.005820 22 H -0.000002 -0.093240 0.443631 -0.056009 0.005066 -0.001059 23 H 0.000000 -0.000634 0.436236 -0.040489 0.005396 -0.000190 24 H -0.000021 0.395356 -0.052563 -0.017567 0.017745 -0.000475 25 H 0.000048 0.393806 -0.014508 0.007820 -0.002387 -0.000017 26 H 0.006772 0.025905 -0.002387 0.007820 -0.014508 -0.004550 27 H -0.000002 -0.067878 0.017745 -0.017567 -0.052563 0.005298 19 20 21 22 23 24 1 C -0.000634 0.012845 -0.020242 -0.004582 -0.003358 -0.067878 2 C -0.028541 -0.013620 0.031926 0.056590 -0.028541 0.022077 3 C 0.001718 -0.000032 0.001756 -0.013587 0.001718 0.027820 4 C 0.000314 -0.000389 0.001869 0.004295 -0.002352 0.002452 5 C 0.000086 -0.000307 0.000158 0.001081 -0.000132 -0.000497 6 C -0.000016 0.000051 0.000024 0.000108 -0.000016 0.000795 7 C -0.000132 -0.000307 0.000158 0.004391 0.000086 0.001757 8 C -0.002352 -0.000389 0.001869 0.004146 0.000314 0.020952 9 H 0.000000 -0.000002 -0.000007 -0.000128 0.000073 -0.000002 10 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000002 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000073 -0.000002 -0.000007 -0.000002 0.000000 -0.000021 14 C -0.003358 0.012845 -0.020242 -0.093240 -0.000634 0.395356 15 C 0.005396 -0.047149 -0.035616 0.443631 0.436236 -0.052563 16 C -0.040489 0.449549 0.420274 -0.056009 -0.040489 -0.017567 17 C 0.436236 -0.047149 -0.035616 0.005066 0.005396 0.017745 18 H -0.030408 -0.006162 0.005820 -0.001059 -0.000190 -0.000475 19 H 0.532829 -0.002732 -0.007110 -0.000190 -0.000193 -0.000152 20 H -0.002732 0.531978 -0.031826 -0.006162 -0.002732 0.000277 21 H -0.007110 -0.031826 0.551649 0.005820 -0.007110 -0.000147 22 H -0.000190 -0.006162 0.005820 0.541302 -0.030408 0.005298 23 H -0.000193 -0.002732 -0.007110 -0.030408 0.532829 -0.006034 24 H -0.000152 0.000277 -0.000147 0.005298 -0.006034 0.510668 25 H 0.000098 -0.000208 -0.000025 -0.004550 -0.005111 -0.031485 26 H -0.005111 -0.000208 -0.000025 -0.000017 0.000098 0.000135 27 H -0.006034 0.000277 -0.000147 -0.000475 -0.000152 -0.002238 25 26 27 1 C 0.025905 0.393806 0.395356 2 C 0.000321 0.000321 0.022077 3 C -0.071662 -0.071662 0.027820 4 C -0.008072 -0.005815 0.020952 5 C 0.000499 0.021915 0.001757 6 C -0.002161 -0.002161 0.000795 7 C 0.021915 0.000499 -0.000497 8 C -0.005815 -0.008072 0.002452 9 H 0.006772 0.000048 -0.000021 10 H 0.000052 0.000000 -0.000000 11 H -0.000001 -0.000001 -0.000000 12 H 0.000000 0.000052 -0.000002 13 H 0.000048 0.006772 -0.000002 14 C 0.393806 0.025905 -0.067878 15 C -0.014508 -0.002387 0.017745 16 C 0.007820 0.007820 -0.017567 17 C -0.002387 -0.014508 -0.052563 18 H -0.000017 -0.004550 0.005298 19 H 0.000098 -0.005111 -0.006034 20 H -0.000208 -0.000208 0.000277 21 H -0.000025 -0.000025 -0.000147 22 H -0.004550 -0.000017 -0.000475 23 H -0.005111 0.000098 -0.000152 24 H -0.031485 0.000135 -0.002238 25 H 0.557900 -0.000414 0.000135 26 H -0.000414 0.557900 -0.031485 27 H 0.000135 -0.031485 0.510668 Mulliken charges: 1 1 C -0.292748 2 C 0.963303 3 C 0.138878 4 C -0.159190 5 C -0.300470 6 C 0.058535 7 C -0.300470 8 C -0.159190 9 H 0.118931 10 H 0.132574 11 H 0.144236 12 H 0.132574 13 H 0.118931 14 C -0.292748 15 C -0.291668 16 C -0.196666 17 C -0.291668 18 H 0.138681 19 H 0.150701 20 H 0.151555 21 H 0.136794 22 H 0.138681 23 H 0.150701 24 H 0.173728 25 H 0.131143 26 H 0.131143 27 H 0.173728 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012123 2 C 0.963303 3 C 0.138878 4 C -0.040259 5 C -0.167896 6 C 0.202771 7 C -0.167896 8 C -0.040259 14 C 0.012123 15 C -0.002286 16 C 0.091683 17 C -0.002286 Electronic spatial extent (au): = 2355.8657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5684 Y= -0.9291 Z= -0.0000 Tot= 1.0892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6961 YY= -34.2340 ZZ= -56.4761 XY= -4.6273 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2274 YY= 19.2347 ZZ= -3.0073 XY= -4.6273 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2161 YYY= -53.9434 ZZZ= -0.0000 XYY= 3.0054 XXY= 15.3365 XXZ= 0.0000 XZZ= 2.8104 YZZ= -6.6745 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.8686 YYYY= -1782.1812 ZZZZ= -547.0111 XXXY= 228.9353 XXXZ= -0.0000 YYYX= 165.6902 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -420.3358 XXZZ= -154.4008 YYZZ= -401.4108 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 64.3608 N-N= 6.687823173104D+02 E-N=-2.403494521196D+03 KE= 4.640382370809D+02 Symmetry A' KE= 3.015375067929D+02 Symmetry A" KE= 1.625007302880D+02 B after Tr= 0.000032 0.000115 0.000015 Rot= 1.000000 -0.000011 0.000001 0.000017 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 C,2,B13,3,A12,4,D11,0 C,14,B14,2,A13,3,D12,0 C,15,B15,14,A14,2,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,16,B19,17,A18,1,D17,0 H,16,B20,17,A19,1,D18,0 H,15,B21,16,A20,17,D19,0 H,15,B22,16,A21,17,D20,0 H,14,B23,15,A22,16,D21,0 H,14,B24,15,A23,16,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.48362311 B2=1.41788955 B3=1.42612492 B4=1.37687043 B5=1.39724768 B6=1.39724768 B7=1.42612492 B8=1.07934564 B9=1.0821675 B10=1.08364846 B11=1.0821675 B12=1.07934564 B13=1.48362311 B14=1.56752919 B15=1.52538207 B16=1.56752919 B17=1.09357055 B18=1.09094994 B19=1.09303623 B20=1.09455564 B21=1.09357055 B22=1.09094994 B23=1.09536655 B24=1.08487245 B25=1.08487245 B26=1.09536655 A1=123.52838868 A2=121.23662627 A3=121.02105749 A4=119.87094552 A5=120.68764275 A6=117.52671626 A7=120.37825902 A8=120.07629949 A9=119.65591215 A10=120.05233625 A11=118.60055337 A12=123.52838868 A13=109.1051737 A14=111.25479417 A15=109.1051737 A16=108.78484865 A17=107.3402213 A18=109.60832215 A19=109.7411692 A20=110.65485703 A21=111.5826317 A22=107.40671088 A23=110.02419221 A24=114.18719698 A25=108.06994962 D1=-2.65902291 D2=179.60506379 D3=0.22510149 D4=0.02552624 D5=-0.45843416 D6=-179.40849845 D7=-179.98983923 D8=179.75903595 D9=-179.73926844 D10=-179.64414587 D11=-177.40683385 D12=114.64443923 D13=55.62786426 D14=-114.64443923 D15=66.51827363 D16=-177.96732669 D17=174.58913981 D18=-68.65477202 D19=67.96039667 D20=-172.94946181 D21=-61.28318335 D22=-178.37538666 D23=8.91681064 D24=128.8663377 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H15(1+)\ESSELMAN\25- May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C12H15(+1) 1-phenyl-cyclo hexyl cation Cs\\1,1\C,-0.0002723752,-0.0005107653,-0.0000455537\C,-0. 000162697,-0.0004407898,1.483577552\C,1.1818652797,-0.0002656899,2.266 6615792\C,2.4711272367,-0.0567133173,1.6596611101\C,3.6162888855,-0.04 8179274,2.42405901\C,3.5228298449,0.0118565395,3.8168842649\C,2.276482 2727,0.0630258485,4.4464083019\C,1.1256257311,0.0549644864,3.690606465 2\H,0.1737818288,0.0892667167,4.1983500628\H,2.2159831505,0.1050574595 ,5.5260655194\H,4.4262759343,0.0144300418,4.4152758797\H,4.5868490029, -0.0917264832,1.9474006348\H,2.5670458883,-0.1093762968,0.5858765689\C ,-1.3635213798,0.1126400963,2.057688475\C,-2.0086789202,1.4610834912,1 .5858623142\C,-2.0120168402,1.5699296417,0.0643723074\C,-0.6181024359, 1.3456644248,-0.513120734\H,0.0498556875,2.166882764,-0.2386595553\H,- 0.6378283782,1.2998635936,-1.6029303254\H,-2.3774780014,2.556505718,-0 .2319956822\H,-2.708861928,0.8386002889,-0.3570732311\H,-1.4536581168, 2.2916757268,2.030794893\H,-3.020144535,1.4975979215,1.9930180349\H,-1 .9722390258,-0.7019600784,1.6506046281\H,-1.3972921384,0.0432894844,3. 1398152025\H,0.9773857359,-0.1538108594,-0.4446036767\H,-0.6536504375, -0.8114040864,-0.3397174619\\Version=ES64L-G16RevC.01\State=1-A'\HF=-4 66.1868031\RMSD=4.281e-09\RMSF=4.066e-06\Dipole=0.3002427,-0.2211864,0 .2110734\Quadrupole=9.1399795,-12.0844929,2.9445134,-2.9816335,7.70046 76,-1.4337765\PG=CS [SG(C4H3),X(C8H12)]\\@ The archive entry for this job was punched. YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 18 minutes 39.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 11.3 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 09:38:18 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262352/Gau-300580.chk" ---------------------------------------- C12H15(+1) 1-phenyl-cyclohexyl cation Cs ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0002723752,-0.0005107653,-0.0000455537 C,0,-0.000162697,-0.0004407898,1.483577552 C,0,1.1818652797,-0.0002656899,2.2666615792 C,0,2.4711272367,-0.0567133173,1.6596611101 C,0,3.6162888855,-0.048179274,2.42405901 C,0,3.5228298449,0.0118565395,3.8168842649 C,0,2.2764822727,0.0630258485,4.4464083019 C,0,1.1256257311,0.0549644864,3.6906064652 H,0,0.1737818288,0.0892667167,4.1983500628 H,0,2.2159831505,0.1050574595,5.5260655194 H,0,4.4262759343,0.0144300418,4.4152758797 H,0,4.5868490029,-0.0917264832,1.9474006348 H,0,2.5670458883,-0.1093762968,0.5858765689 C,0,-1.3635213798,0.1126400963,2.057688475 C,0,-2.0086789202,1.4610834912,1.5858623142 C,0,-2.0120168402,1.5699296417,0.0643723074 C,0,-0.6181024359,1.3456644248,-0.513120734 H,0,0.0498556875,2.166882764,-0.2386595553 H,0,-0.6378283782,1.2998635936,-1.6029303254 H,0,-2.3774780014,2.556505718,-0.2319956822 H,0,-2.708861928,0.8386002889,-0.3570732311 H,0,-1.4536581168,2.2916757268,2.030794893 H,0,-3.020144535,1.4975979215,1.9930180349 H,0,-1.9722390258,-0.7019600784,1.6506046281 H,0,-1.3972921384,0.0432894844,3.1398152025 H,0,0.9773857359,-0.1538108594,-0.4446036767 H,0,-0.6536504375,-0.8114040864,-0.3397174619 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5675 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4179 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.4836 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4261 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4261 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3769 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0793 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3972 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3769 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.5675 calculate D2E/DX2 analytically ! ! R19 R(14,24) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(14,25) 1.0849 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.5254 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.0909 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.5254 calculate D2E/DX2 analytically ! ! R25 R(16,20) 1.093 calculate D2E/DX2 analytically ! ! R26 R(16,21) 1.0946 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.0936 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.0909 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.1052 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 114.1872 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 108.0699 calculate D2E/DX2 analytically ! ! A4 A(17,1,26) 110.0242 calculate D2E/DX2 analytically ! ! A5 A(17,1,27) 107.4067 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 107.8101 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.5284 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 112.7618 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.5284 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2366 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.2366 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.5267 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0211 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3783 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.6006 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8709 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.0763 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0523 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6876 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.6559 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.6559 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.8709 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0523 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.0763 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.0211 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.3783 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.6006 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 109.1052 calculate D2E/DX2 analytically ! ! A29 A(2,14,24) 108.0699 calculate D2E/DX2 analytically ! ! A30 A(2,14,25) 114.1872 calculate D2E/DX2 analytically ! ! A31 A(15,14,24) 107.4067 calculate D2E/DX2 analytically ! ! A32 A(15,14,25) 110.0242 calculate D2E/DX2 analytically ! ! A33 A(24,14,25) 107.8101 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 111.2548 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 108.7848 calculate D2E/DX2 analytically ! ! A36 A(14,15,23) 107.3402 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 110.6549 calculate D2E/DX2 analytically ! ! A38 A(16,15,23) 111.5826 calculate D2E/DX2 analytically ! ! A39 A(22,15,23) 107.0548 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 111.4157 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 109.6083 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 109.7412 calculate D2E/DX2 analytically ! ! A43 A(17,16,20) 109.6083 calculate D2E/DX2 analytically ! ! A44 A(17,16,21) 109.7412 calculate D2E/DX2 analytically ! ! A45 A(20,16,21) 106.6072 calculate D2E/DX2 analytically ! ! A46 A(1,17,16) 111.2548 calculate D2E/DX2 analytically ! ! A47 A(1,17,18) 108.7848 calculate D2E/DX2 analytically ! ! A48 A(1,17,19) 107.3402 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 110.6549 calculate D2E/DX2 analytically ! ! A50 A(16,17,19) 111.5826 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 107.0548 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -114.6444 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,14) 60.6087 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 8.9168 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -175.83 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,3) 128.8663 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,14) -55.8805 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,16) -55.6279 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,18) 66.5183 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,19) -177.9673 calculate D2E/DX2 analytically ! ! D10 D(26,1,17,16) 178.3754 calculate D2E/DX2 analytically ! ! D11 D(26,1,17,18) -59.4785 calculate D2E/DX2 analytically ! ! D12 D(26,1,17,19) 56.0359 calculate D2E/DX2 analytically ! ! D13 D(27,1,17,16) 61.2832 calculate D2E/DX2 analytically ! ! D14 D(27,1,17,18) -176.5707 calculate D2E/DX2 analytically ! ! D15 D(27,1,17,19) -61.0563 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -2.659 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 177.4068 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -177.4068 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 2.659 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -60.6087 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,24) 55.8805 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,25) 175.83 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) 114.6444 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,24) -128.8663 calculate D2E/DX2 analytically ! ! D25 D(3,2,14,25) -8.9168 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 179.6051 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -0.528 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -0.4584 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,13) 179.4085 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,7) -179.6051 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,9) 0.528 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,7) 0.4584 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,9) -179.4085 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.2251 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) 179.9898 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,6) -179.6441 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,12) 0.1206 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 0.0255 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 179.759 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,7) -179.7393 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,11) -0.0058 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,8) -0.0255 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,10) 179.7393 calculate D2E/DX2 analytically ! ! D44 D(11,6,7,8) -179.759 calculate D2E/DX2 analytically ! ! D45 D(11,6,7,10) 0.0058 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,3) -0.2251 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) 179.6441 calculate D2E/DX2 analytically ! ! D48 D(10,7,8,3) -179.9898 calculate D2E/DX2 analytically ! ! D49 D(10,7,8,9) -0.1206 calculate D2E/DX2 analytically ! ! D50 D(2,14,15,16) 55.6279 calculate D2E/DX2 analytically ! ! D51 D(2,14,15,22) -66.5183 calculate D2E/DX2 analytically ! ! D52 D(2,14,15,23) 177.9673 calculate D2E/DX2 analytically ! ! D53 D(24,14,15,16) -61.2832 calculate D2E/DX2 analytically ! ! D54 D(24,14,15,22) 176.5707 calculate D2E/DX2 analytically ! ! D55 D(24,14,15,23) 61.0563 calculate D2E/DX2 analytically ! ! D56 D(25,14,15,16) -178.3754 calculate D2E/DX2 analytically ! ! D57 D(25,14,15,22) 59.4785 calculate D2E/DX2 analytically ! ! D58 D(25,14,15,23) -56.0359 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,17) -53.0962 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,20) -174.5891 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,21) 68.6548 calculate D2E/DX2 analytically ! ! D62 D(22,15,16,17) 67.9604 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,20) -53.5326 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,21) -170.2886 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,17) -172.9495 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,20) 65.5576 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,21) -51.1985 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,1) 53.0962 calculate D2E/DX2 analytically ! ! D69 D(15,16,17,18) -67.9604 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,19) 172.9495 calculate D2E/DX2 analytically ! ! D71 D(20,16,17,1) 174.5891 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,18) 53.5326 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) -65.5576 calculate D2E/DX2 analytically ! ! D74 D(21,16,17,1) -68.6548 calculate D2E/DX2 analytically ! ! D75 D(21,16,17,18) 170.2886 calculate D2E/DX2 analytically ! ! D76 D(21,16,17,19) 51.1985 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 -0.000272 -0.000511 -0.000046 2 6 0 -0.000163 -0.000441 1.483578 3 6 0 1.181865 -0.000266 2.266662 4 6 0 2.471127 -0.056713 1.659661 5 6 0 3.616289 -0.048179 2.424059 6 6 0 3.522830 0.011857 3.816884 7 6 0 2.276482 0.063026 4.446408 8 6 0 1.125626 0.054964 3.690606 9 1 0 0.173782 0.089267 4.198350 10 1 0 2.215983 0.105057 5.526066 11 1 0 4.426276 0.014430 4.415276 12 1 0 4.586849 -0.091726 1.947401 13 1 0 2.567046 -0.109376 0.585877 14 6 0 -1.363521 0.112640 2.057688 15 6 0 -2.008679 1.461083 1.585862 16 6 0 -2.012017 1.569930 0.064372 17 6 0 -0.618102 1.345664 -0.513121 18 1 0 0.049856 2.166883 -0.238660 19 1 0 -0.637828 1.299864 -1.602930 20 1 0 -2.377478 2.556506 -0.231996 21 1 0 -2.708862 0.838600 -0.357073 22 1 0 -1.453658 2.291676 2.030795 23 1 0 -3.020145 1.497598 1.993018 24 1 0 -1.972239 -0.701960 1.650605 25 1 0 -1.397292 0.043289 3.139815 26 1 0 0.977386 -0.153811 -0.444604 27 1 0 -0.653650 -0.811404 -0.339717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483623 0.000000 3 C 2.556445 1.417890 0.000000 4 C 2.977516 2.478194 1.426125 0.000000 5 C 4.354087 3.737045 2.439977 1.376870 0.000000 6 C 5.194358 4.225630 2.807749 2.400915 1.397248 7 C 4.995858 3.737045 2.439977 2.796102 2.428445 8 C 3.858968 2.478194 1.426125 2.438767 2.796102 9 H 4.202961 2.721818 2.180750 3.426959 3.875288 10 H 5.954900 4.611306 3.421141 3.878189 3.406873 11 H 6.252169 5.309278 3.891396 3.379509 2.150568 12 H 4.984230 4.611306 3.421141 2.135486 1.082168 13 H 2.635580 2.721818 2.180750 1.079346 2.117444 14 C 2.470935 1.483623 2.556445 3.858968 4.995858 15 C 2.947042 2.486092 3.574717 4.730520 5.883937 16 C 2.552949 2.920234 4.185269 5.028866 6.313812 17 C 1.567529 2.486092 3.574717 4.028770 5.338529 18 H 2.181065 2.768735 3.500659 3.796124 4.971520 19 H 2.160252 3.409390 4.469381 4.706422 6.010938 20 H 3.499034 3.890089 5.044729 5.823766 7.054378 21 H 2.857977 3.380686 4.767121 5.630372 6.966248 22 H 3.389803 2.768735 3.500659 4.588748 5.597673 23 H 3.916154 3.409390 4.469381 5.716736 6.827699 24 H 2.665582 2.099789 3.289419 4.489981 5.679551 25 H 3.436904 2.167258 2.723297 4.143130 5.065241 26 H 1.084872 2.167258 2.723297 2.582367 3.899256 27 H 1.095367 2.099789 3.289419 3.785671 5.143282 6 7 8 9 10 6 C 0.000000 7 C 1.397248 0.000000 8 C 2.400915 1.376870 0.000000 9 H 3.371592 2.117444 1.079346 0.000000 10 H 2.153563 1.082168 2.135486 2.435911 0.000000 11 H 1.083648 2.150568 3.379509 4.258681 2.475371 12 H 2.153563 3.406873 3.878189 4.957287 4.297275 13 H 3.371592 3.875288 3.426959 4.337872 4.957287 14 C 5.194358 4.354087 2.977516 2.635580 4.984230 15 C 6.138021 5.338529 4.028770 3.670165 5.933951 16 C 6.866110 6.313812 5.028866 4.905084 7.060590 17 C 6.138021 5.883937 4.730520 4.939997 6.785493 18 H 5.757875 5.597673 4.588748 4.900908 6.494250 19 H 6.953016 6.827699 5.716736 5.981564 7.771382 20 H 7.594887 7.054378 5.823766 5.676633 7.763038 21 H 7.545821 6.966248 5.630372 5.442703 7.707367 22 H 5.757875 4.971520 3.796124 3.492486 5.519464 23 H 6.953016 6.010938 4.706422 4.128929 6.468278 24 H 5.949629 5.143282 3.785671 3.423807 5.762958 25 H 4.966589 3.899256 2.582367 1.894963 4.330562 26 H 4.966589 5.065241 4.143130 4.718250 6.103280 27 H 5.949629 5.679551 4.489981 4.699990 6.594097 11 12 13 14 15 11 H 0.000000 12 H 2.475371 0.000000 13 H 4.258681 2.435911 0.000000 14 C 6.252169 5.954900 4.202961 0.000000 15 C 7.176840 6.785493 4.939997 1.567529 0.000000 16 C 7.924743 7.060590 4.905084 2.552949 1.525382 17 C 7.176840 5.933951 3.670165 2.947042 2.520467 18 H 6.741307 5.519464 3.492486 3.389803 2.839823 19 H 7.969711 6.468278 4.128929 3.916154 3.474712 20 H 8.622665 7.763038 5.676633 3.499034 2.154198 21 H 8.623501 7.707367 5.442703 2.857977 2.157021 22 H 6.741307 6.494250 4.900908 2.181065 1.093571 23 H 7.969711 7.771382 5.981564 2.160252 1.090950 24 H 7.006969 6.594097 4.699990 1.095367 2.164319 25 H 5.961676 6.103280 4.718250 1.084872 2.190594 26 H 5.961676 4.330562 1.894963 3.436904 3.955662 27 H 7.006969 5.762958 3.423807 2.665582 3.272332 16 17 18 19 20 16 C 0.000000 17 C 1.525382 0.000000 18 H 2.167833 1.093571 0.000000 19 H 2.177436 1.090950 1.756663 0.000000 20 H 1.093036 2.154198 2.458414 2.546565 0.000000 21 H 1.094556 2.157021 3.064128 2.460509 1.754041 22 H 2.167833 2.839823 2.725170 3.853989 2.458414 23 H 2.177436 3.474712 3.853989 4.318029 2.546565 24 H 2.771137 3.272332 3.986031 4.046411 3.784971 25 H 3.488103 3.955662 4.244759 4.964816 4.318116 26 H 3.488103 2.190594 2.507657 2.462480 4.318116 27 H 2.771137 2.164319 3.061915 2.460368 3.784971 21 22 23 24 25 21 H 0.000000 22 H 3.064128 0.000000 23 H 2.460509 1.756663 0.000000 24 H 2.635661 3.061915 2.460368 0.000000 25 H 3.818503 2.507657 2.462480 1.761735 0.000000 26 H 3.818503 4.244759 4.964816 3.659324 4.304184 27 H 2.635661 3.986031 4.046411 2.389987 3.659324 26 27 26 H 0.000000 27 H 1.761735 0.000000 Stoichiometry C12H15(1+) Framework group CS[SG(C4H3),X(C8H12)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350379 1.497560 1.235468 2 6 0 0.411886 0.678429 0.000000 3 6 0 0.420265 -0.739435 -0.000000 4 6 0 0.425336 -1.478969 1.219384 5 6 0 0.425336 -2.855830 1.214222 6 6 0 0.425069 -3.547180 -0.000000 7 6 0 0.425336 -2.855830 -1.214222 8 6 0 0.425336 -1.478969 -1.219384 9 1 0 0.431430 -0.965842 -2.168936 10 1 0 0.429388 -3.401668 -2.148637 11 1 0 0.429030 -4.630821 -0.000000 12 1 0 0.429388 -3.401668 2.148637 13 1 0 0.431430 -0.965842 2.168936 14 6 0 0.350379 1.497560 -1.235468 15 6 0 -1.003138 2.287830 -1.260234 16 6 0 -1.174952 3.129900 0.000000 17 6 0 -1.003138 2.287830 1.260234 18 1 0 -1.825621 1.574429 1.362585 19 1 0 -1.002220 2.906186 2.159014 20 1 0 -2.165371 3.592282 0.000000 21 1 0 -0.447776 3.947988 0.000000 22 1 0 -1.825621 1.574429 -1.362585 23 1 0 -1.002220 2.906186 -2.159014 24 1 0 1.159546 2.234742 -1.194993 25 1 0 0.465255 0.928744 -2.152092 26 1 0 0.465255 0.928744 2.152092 27 1 0 1.159546 2.234742 1.194993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2057901 0.5656305 0.4839488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 187 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 179 symmetry adapted basis functions of A" symmetry. 414 basis functions, 624 primitive gaussians, 438 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 668.7823173104 Hartrees. NAtoms= 27 NActive= 27 NUniq= 17 SFac= 2.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 414 RedAO= T EigKep= 1.01D-06 NBF= 235 179 NBsUse= 413 1.00D-06 EigRej= 7.15D-07 NBFU= 235 178 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262352/Gau-300580.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') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.186803124 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 413 NBasis= 414 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 413 NOA= 43 NOB= 43 NVA= 370 NVB= 370 **** Warning!!: The largest alpha MO coefficient is 0.26871653D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5535817222. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 2.95D-14 1.85D-09 XBig12= 3.42D+02 1.55D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.95D-14 1.85D-09 XBig12= 7.55D+01 1.64D+00. 54 vectors produced by pass 2 Test12= 2.95D-14 1.85D-09 XBig12= 1.27D+00 1.90D-01. 54 vectors produced by pass 3 Test12= 2.95D-14 1.85D-09 XBig12= 7.79D-03 1.29D-02. 54 vectors produced by pass 4 Test12= 2.95D-14 1.85D-09 XBig12= 2.67D-05 5.64D-04. 53 vectors produced by pass 5 Test12= 2.95D-14 1.85D-09 XBig12= 4.93D-08 2.07D-05. 23 vectors produced by pass 6 Test12= 2.95D-14 1.85D-09 XBig12= 7.15D-11 8.32D-07. 3 vectors produced by pass 7 Test12= 2.95D-14 1.85D-09 XBig12= 1.19D-13 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 349 with 54 vectors. Isotropic polarizability for W= 0.000000 143.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.41658 -10.36610 -10.35776 -10.35774 -10.35728 Alpha occ. eigenvalues -- -10.33960 -10.33958 -10.33833 -10.33831 -10.32152 Alpha occ. eigenvalues -- -10.32152 -10.30399 -1.04815 -1.00962 -0.94383 Alpha occ. eigenvalues -- -0.92753 -0.90719 -0.88931 -0.80608 -0.79214 Alpha occ. eigenvalues -- -0.76124 -0.74111 -0.71418 -0.68791 -0.64405 Alpha occ. eigenvalues -- -0.63918 -0.62132 -0.60156 -0.59254 -0.59103 Alpha occ. eigenvalues -- -0.58837 -0.56108 -0.56001 -0.54225 -0.53059 Alpha occ. eigenvalues -- -0.52505 -0.51275 -0.50466 -0.48455 -0.47443 Alpha occ. eigenvalues -- -0.46912 -0.44145 -0.42943 Alpha virt. eigenvalues -- -0.28601 -0.17797 -0.15322 -0.12404 -0.10348 Alpha virt. eigenvalues -- -0.10252 -0.09779 -0.08790 -0.08373 -0.07787 Alpha virt. eigenvalues -- -0.06639 -0.06545 -0.05610 -0.05410 -0.05326 Alpha virt. eigenvalues -- -0.04233 -0.03413 -0.03343 -0.03172 -0.02216 Alpha virt. eigenvalues -- -0.01876 -0.01630 -0.01285 0.00296 0.00301 Alpha virt. eigenvalues -- 0.00627 0.01084 0.01501 0.01617 0.02915 Alpha virt. eigenvalues -- 0.03092 0.03975 0.04118 0.04240 0.04547 Alpha virt. eigenvalues -- 0.05134 0.05233 0.05567 0.05591 0.06271 Alpha virt. eigenvalues -- 0.06570 0.06887 0.06990 0.07908 0.08252 Alpha virt. eigenvalues -- 0.08344 0.09385 0.09628 0.09744 0.09980 Alpha virt. eigenvalues -- 0.10208 0.11168 0.11713 0.11844 0.12286 Alpha virt. eigenvalues -- 0.12848 0.12931 0.13141 0.13511 0.13998 Alpha virt. eigenvalues -- 0.14583 0.15444 0.16050 0.16449 0.16962 Alpha virt. eigenvalues -- 0.17957 0.18250 0.19127 0.19452 0.19674 Alpha virt. eigenvalues -- 0.20152 0.22095 0.22341 0.23151 0.23670 Alpha virt. eigenvalues -- 0.25178 0.26342 0.28976 0.30412 0.30607 Alpha virt. eigenvalues -- 0.30761 0.31412 0.32728 0.33238 0.34894 Alpha virt. eigenvalues -- 0.35774 0.36392 0.36919 0.38123 0.38540 Alpha virt. eigenvalues -- 0.38935 0.39932 0.40416 0.40821 0.41433 Alpha virt. eigenvalues -- 0.42473 0.43315 0.43992 0.44118 0.44973 Alpha virt. eigenvalues -- 0.46325 0.46404 0.47706 0.48243 0.48521 Alpha virt. eigenvalues -- 0.49003 0.50014 0.50698 0.50787 0.51363 Alpha virt. eigenvalues -- 0.51382 0.52767 0.53630 0.54622 0.54850 Alpha virt. eigenvalues -- 0.56031 0.56178 0.56573 0.57371 0.58160 Alpha virt. eigenvalues -- 0.59568 0.60449 0.60903 0.61242 0.61313 Alpha virt. eigenvalues -- 0.61572 0.62902 0.63869 0.64271 0.65456 Alpha virt. eigenvalues -- 0.66437 0.66608 0.66749 0.67756 0.68699 Alpha virt. eigenvalues -- 0.69263 0.69778 0.70176 0.70857 0.73283 Alpha virt. eigenvalues -- 0.73740 0.76246 0.77031 0.79580 0.80182 Alpha virt. eigenvalues -- 0.80951 0.81942 0.84827 0.85574 0.88547 Alpha virt. eigenvalues -- 0.90430 0.91371 0.93106 0.94021 0.94550 Alpha virt. eigenvalues -- 0.96055 0.98896 0.99061 1.00276 1.01022 Alpha virt. eigenvalues -- 1.06300 1.06682 1.08225 1.08449 1.11065 Alpha virt. eigenvalues -- 1.11643 1.12465 1.12795 1.13225 1.14401 Alpha virt. eigenvalues -- 1.15539 1.16744 1.17533 1.18822 1.19497 Alpha virt. eigenvalues -- 1.20007 1.20198 1.21705 1.22211 1.23570 Alpha virt. eigenvalues -- 1.26272 1.26550 1.27531 1.28058 1.28863 Alpha virt. eigenvalues -- 1.30195 1.30202 1.33576 1.34301 1.36770 Alpha virt. eigenvalues -- 1.37800 1.39339 1.40547 1.42737 1.45478 Alpha virt. eigenvalues -- 1.46641 1.48455 1.52765 1.52975 1.59501 Alpha virt. eigenvalues -- 1.60108 1.61619 1.62508 1.64363 1.65000 Alpha virt. eigenvalues -- 1.66086 1.69690 1.72916 1.74824 1.77452 Alpha virt. eigenvalues -- 1.77574 1.78897 1.80694 1.84062 1.85537 Alpha virt. eigenvalues -- 1.87513 1.92436 1.97785 2.00966 2.03732 Alpha virt. eigenvalues -- 2.04356 2.06674 2.08045 2.08449 2.10720 Alpha virt. eigenvalues -- 2.16330 2.16890 2.18366 2.18630 2.19522 Alpha virt. eigenvalues -- 2.20126 2.22053 2.22120 2.24010 2.25188 Alpha virt. eigenvalues -- 2.28853 2.36087 2.38566 2.39825 2.41751 Alpha virt. eigenvalues -- 2.42486 2.47058 2.49140 2.49680 2.50732 Alpha virt. eigenvalues -- 2.51962 2.57409 2.58012 2.60927 2.61516 Alpha virt. eigenvalues -- 2.61756 2.63288 2.65779 2.66798 2.67088 Alpha virt. eigenvalues -- 2.67371 2.67730 2.68309 2.70181 2.70730 Alpha virt. eigenvalues -- 2.73101 2.74110 2.79363 2.79724 2.80790 Alpha virt. eigenvalues -- 2.81783 2.82517 2.85483 2.86641 2.88764 Alpha virt. eigenvalues -- 2.92223 2.93924 2.94376 2.94637 3.01441 Alpha virt. eigenvalues -- 3.02025 3.03550 3.06784 3.10075 3.12010 Alpha virt. eigenvalues -- 3.12558 3.13736 3.15212 3.15823 3.16403 Alpha virt. eigenvalues -- 3.17847 3.19253 3.20255 3.21243 3.24693 Alpha virt. eigenvalues -- 3.25327 3.25858 3.27974 3.28997 3.31342 Alpha virt. eigenvalues -- 3.31831 3.32309 3.35898 3.36171 3.37136 Alpha virt. eigenvalues -- 3.39469 3.39569 3.40031 3.41144 3.41913 Alpha virt. eigenvalues -- 3.43102 3.44134 3.46768 3.47273 3.48598 Alpha virt. eigenvalues -- 3.49241 3.49295 3.50633 3.51167 3.52557 Alpha virt. eigenvalues -- 3.52792 3.55522 3.56741 3.56972 3.57715 Alpha virt. eigenvalues -- 3.57795 3.59404 3.60550 3.62726 3.63843 Alpha virt. eigenvalues -- 3.66240 3.66391 3.71718 3.71890 3.74468 Alpha virt. eigenvalues -- 3.75400 3.77446 3.78073 3.78766 3.79651 Alpha virt. eigenvalues -- 3.82750 3.87235 3.91075 3.94020 4.02740 Alpha virt. eigenvalues -- 4.08747 4.09291 4.10340 4.12291 4.17011 Alpha virt. eigenvalues -- 4.17511 4.18439 4.28342 4.29774 4.33607 Alpha virt. eigenvalues -- 4.39030 4.42000 4.44264 4.49880 4.56533 Alpha virt. eigenvalues -- 4.63898 4.89560 5.11374 23.49900 23.69098 Alpha virt. eigenvalues -- 23.78320 23.82503 23.84015 23.84944 23.85317 Alpha virt. eigenvalues -- 23.87286 23.92559 23.93998 24.04842 24.05267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.452857 -0.608065 0.500113 0.261701 -0.029820 -0.009454 2 C -0.608065 9.557219 -3.698863 0.128272 0.120065 -0.138821 3 C 0.500113 -3.698863 8.849996 0.071193 -0.027920 -0.208627 4 C 0.261701 0.128272 0.071193 5.781401 -0.122635 0.250950 5 C -0.029820 0.120065 -0.027920 -0.122635 5.869283 0.222515 6 C -0.009454 -0.138821 -0.208627 0.250950 0.222515 5.010731 7 C -0.010799 0.120065 -0.027920 -0.379017 0.341943 0.222515 8 C -0.474111 0.128272 0.071193 0.191817 -0.379017 0.250950 9 H -0.001331 -0.000235 -0.056009 0.016009 -0.006279 0.016364 10 H 0.000343 -0.002688 0.022706 -0.003592 0.016229 -0.057754 11 H 0.000078 0.004798 -0.005171 0.025654 -0.071628 0.438535 12 H 0.001047 -0.002688 0.022706 -0.029650 0.404184 -0.057754 13 H -0.003037 -0.000235 -0.056009 0.438901 -0.069664 0.016364 14 C -0.665032 -0.608065 0.500113 -0.474111 -0.010799 -0.009454 15 C 0.087306 -0.023316 0.082232 0.030349 0.013298 -0.001833 16 C 0.093646 -0.034901 -0.151148 -0.013460 -0.009771 0.000542 17 C 0.059328 -0.023316 0.082232 -0.031995 0.011537 -0.001833 18 H -0.093240 0.056590 -0.013587 0.004146 0.004391 0.000108 19 H -0.000634 -0.028541 0.001718 0.000314 0.000086 -0.000016 20 H 0.012845 -0.013620 -0.000032 -0.000389 -0.000307 0.000051 21 H -0.020242 0.031926 0.001756 0.001869 0.000158 0.000024 22 H -0.004582 0.056590 -0.013587 0.004295 0.001081 0.000108 23 H -0.003358 -0.028541 0.001718 -0.002352 -0.000132 -0.000016 24 H -0.067878 0.022077 0.027820 0.002452 -0.000497 0.000795 25 H 0.025905 0.000321 -0.071662 -0.008072 0.000499 -0.002161 26 H 0.393806 0.000321 -0.071662 -0.005815 0.021915 -0.002161 27 H 0.395356 0.022077 0.027820 0.020952 0.001757 0.000795 7 8 9 10 11 12 1 C -0.010799 -0.474111 -0.001331 0.000343 0.000078 0.001047 2 C 0.120065 0.128272 -0.000235 -0.002688 0.004798 -0.002688 3 C -0.027920 0.071193 -0.056009 0.022706 -0.005171 0.022706 4 C -0.379017 0.191817 0.016009 -0.003592 0.025654 -0.029650 5 C 0.341943 -0.379017 -0.006279 0.016229 -0.071628 0.404184 6 C 0.222515 0.250950 0.016364 -0.057754 0.438535 -0.057754 7 C 5.869283 -0.122635 -0.069664 0.404184 -0.071628 0.016229 8 C -0.122635 5.781401 0.438901 -0.029650 0.025654 -0.003592 9 H -0.069664 0.438901 0.543522 -0.005232 -0.000317 0.000078 10 H 0.404184 -0.029650 -0.005232 0.526235 -0.004327 -0.000269 11 H -0.071628 0.025654 -0.000317 -0.004327 0.518753 -0.004327 12 H 0.016229 -0.003592 0.000078 -0.000269 -0.004327 0.526235 13 H -0.006279 0.016009 -0.000371 0.000078 -0.000317 -0.005232 14 C -0.029820 0.261701 -0.003037 0.001047 0.000078 0.000343 15 C 0.011537 -0.031995 0.002491 0.000077 -0.000036 -0.000013 16 C -0.009771 -0.013460 -0.000108 0.000003 0.000003 0.000003 17 C 0.013298 0.030349 -0.000444 -0.000013 -0.000036 0.000077 18 H 0.001081 0.004295 -0.000002 -0.000000 -0.000000 0.000001 19 H -0.000132 -0.002352 0.000000 0.000000 0.000000 -0.000000 20 H -0.000307 -0.000389 -0.000002 -0.000000 -0.000000 -0.000000 21 H 0.000158 0.001869 -0.000007 0.000000 -0.000000 0.000000 22 H 0.004391 0.004146 -0.000128 0.000001 -0.000000 -0.000000 23 H 0.000086 0.000314 0.000073 -0.000000 0.000000 0.000000 24 H 0.001757 0.020952 -0.000002 -0.000002 -0.000000 -0.000000 25 H 0.021915 -0.005815 0.006772 0.000052 -0.000001 0.000000 26 H 0.000499 -0.008072 0.000048 0.000000 -0.000001 0.000052 27 H -0.000497 0.002452 -0.000021 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.003037 -0.665032 0.087306 0.093646 0.059328 -0.093240 2 C -0.000235 -0.608065 -0.023316 -0.034901 -0.023316 0.056590 3 C -0.056009 0.500113 0.082232 -0.151148 0.082232 -0.013587 4 C 0.438901 -0.474111 0.030349 -0.013460 -0.031995 0.004146 5 C -0.069664 -0.010799 0.013298 -0.009771 0.011537 0.004391 6 C 0.016364 -0.009454 -0.001833 0.000542 -0.001833 0.000108 7 C -0.006279 -0.029820 0.011537 -0.009771 0.013298 0.001081 8 C 0.016009 0.261701 -0.031995 -0.013460 0.030349 0.004295 9 H -0.000371 -0.003037 0.002491 -0.000108 -0.000444 -0.000002 10 H 0.000078 0.001047 0.000077 0.000003 -0.000013 -0.000000 11 H -0.000317 0.000078 -0.000036 0.000003 -0.000036 -0.000000 12 H -0.005232 0.000343 -0.000013 0.000003 0.000077 0.000001 13 H 0.543522 -0.001331 -0.000444 -0.000108 0.002491 -0.000128 14 C -0.001331 6.452857 0.059328 0.093646 0.087306 -0.004582 15 C -0.000444 0.059328 5.227708 0.120512 -0.041384 0.005066 16 C -0.000108 0.093646 0.120512 5.343192 0.120512 -0.056009 17 C 0.002491 0.087306 -0.041384 0.120512 5.227708 0.443631 18 H -0.000128 -0.004582 0.005066 -0.056009 0.443631 0.541302 19 H 0.000073 -0.003358 0.005396 -0.040489 0.436236 -0.030408 20 H -0.000002 0.012845 -0.047149 0.449549 -0.047149 -0.006162 21 H -0.000007 -0.020242 -0.035616 0.420274 -0.035616 0.005820 22 H -0.000002 -0.093240 0.443631 -0.056009 0.005066 -0.001059 23 H 0.000000 -0.000634 0.436236 -0.040489 0.005396 -0.000190 24 H -0.000021 0.395356 -0.052563 -0.017567 0.017745 -0.000475 25 H 0.000048 0.393806 -0.014508 0.007820 -0.002387 -0.000017 26 H 0.006772 0.025905 -0.002387 0.007820 -0.014508 -0.004550 27 H -0.000002 -0.067878 0.017745 -0.017567 -0.052563 0.005298 19 20 21 22 23 24 1 C -0.000634 0.012845 -0.020242 -0.004582 -0.003358 -0.067878 2 C -0.028541 -0.013620 0.031926 0.056590 -0.028541 0.022077 3 C 0.001718 -0.000032 0.001756 -0.013587 0.001718 0.027820 4 C 0.000314 -0.000389 0.001869 0.004295 -0.002352 0.002452 5 C 0.000086 -0.000307 0.000158 0.001081 -0.000132 -0.000497 6 C -0.000016 0.000051 0.000024 0.000108 -0.000016 0.000795 7 C -0.000132 -0.000307 0.000158 0.004391 0.000086 0.001757 8 C -0.002352 -0.000389 0.001869 0.004146 0.000314 0.020952 9 H 0.000000 -0.000002 -0.000007 -0.000128 0.000073 -0.000002 10 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000002 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000073 -0.000002 -0.000007 -0.000002 0.000000 -0.000021 14 C -0.003358 0.012845 -0.020242 -0.093240 -0.000634 0.395356 15 C 0.005396 -0.047149 -0.035616 0.443631 0.436236 -0.052563 16 C -0.040489 0.449549 0.420274 -0.056009 -0.040489 -0.017567 17 C 0.436236 -0.047149 -0.035616 0.005066 0.005396 0.017745 18 H -0.030408 -0.006162 0.005820 -0.001059 -0.000190 -0.000475 19 H 0.532829 -0.002732 -0.007110 -0.000190 -0.000193 -0.000152 20 H -0.002732 0.531978 -0.031826 -0.006162 -0.002732 0.000277 21 H -0.007110 -0.031826 0.551649 0.005820 -0.007110 -0.000147 22 H -0.000190 -0.006162 0.005820 0.541302 -0.030408 0.005298 23 H -0.000193 -0.002732 -0.007110 -0.030408 0.532829 -0.006034 24 H -0.000152 0.000277 -0.000147 0.005298 -0.006034 0.510668 25 H 0.000098 -0.000208 -0.000025 -0.004550 -0.005111 -0.031485 26 H -0.005111 -0.000208 -0.000025 -0.000017 0.000098 0.000135 27 H -0.006034 0.000277 -0.000147 -0.000475 -0.000152 -0.002238 25 26 27 1 C 0.025905 0.393806 0.395356 2 C 0.000321 0.000321 0.022077 3 C -0.071662 -0.071662 0.027820 4 C -0.008072 -0.005815 0.020952 5 C 0.000499 0.021915 0.001757 6 C -0.002161 -0.002161 0.000795 7 C 0.021915 0.000499 -0.000497 8 C -0.005815 -0.008072 0.002452 9 H 0.006772 0.000048 -0.000021 10 H 0.000052 0.000000 -0.000000 11 H -0.000001 -0.000001 -0.000000 12 H 0.000000 0.000052 -0.000002 13 H 0.000048 0.006772 -0.000002 14 C 0.393806 0.025905 -0.067878 15 C -0.014508 -0.002387 0.017745 16 C 0.007820 0.007820 -0.017567 17 C -0.002387 -0.014508 -0.052563 18 H -0.000017 -0.004550 0.005298 19 H 0.000098 -0.005111 -0.006034 20 H -0.000208 -0.000208 0.000277 21 H -0.000025 -0.000025 -0.000147 22 H -0.004550 -0.000017 -0.000475 23 H -0.005111 0.000098 -0.000152 24 H -0.031485 0.000135 -0.002238 25 H 0.557900 -0.000414 0.000135 26 H -0.000414 0.557900 -0.031485 27 H 0.000135 -0.031485 0.510668 Mulliken charges: 1 1 C -0.292748 2 C 0.963302 3 C 0.138878 4 C -0.159189 5 C -0.300471 6 C 0.058535 7 C -0.300471 8 C -0.159189 9 H 0.118931 10 H 0.132574 11 H 0.144236 12 H 0.132574 13 H 0.118931 14 C -0.292748 15 C -0.291668 16 C -0.196666 17 C -0.291668 18 H 0.138681 19 H 0.150701 20 H 0.151555 21 H 0.136794 22 H 0.138681 23 H 0.150701 24 H 0.173729 25 H 0.131143 26 H 0.131143 27 H 0.173729 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012124 2 C 0.963302 3 C 0.138878 4 C -0.040259 5 C -0.167896 6 C 0.202771 7 C -0.167896 8 C -0.040259 14 C 0.012124 15 C -0.002286 16 C 0.091683 17 C -0.002286 APT charges: 1 1 C -0.279215 2 C 1.014683 3 C -0.638170 4 C 0.217138 5 C -0.232736 6 C 0.242409 7 C -0.232736 8 C 0.217138 9 H 0.076553 10 H 0.077988 11 H 0.088284 12 H 0.077988 13 H 0.076553 14 C -0.279215 15 C 0.235738 16 C -0.003592 17 C 0.235738 18 H -0.015062 19 H -0.013834 20 H 0.011497 21 H -0.010596 22 H -0.015062 23 H -0.013834 24 H 0.060788 25 H 0.020385 26 H 0.020385 27 H 0.060788 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.198042 2 C 1.014683 3 C -0.638170 4 C 0.293692 5 C -0.154748 6 C 0.330692 7 C -0.154748 8 C 0.293692 14 C -0.198042 15 C 0.206841 16 C -0.002691 17 C 0.206841 Electronic spatial extent (au): = 2355.8657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5684 Y= -0.9291 Z= -0.0000 Tot= 1.0892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6961 YY= -34.2340 ZZ= -56.4761 XY= -4.6273 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2273 YY= 19.2347 ZZ= -3.0073 XY= -4.6273 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2161 YYY= -53.9433 ZZZ= -0.0000 XYY= 3.0054 XXY= 15.3365 XXZ= 0.0000 XZZ= 2.8104 YZZ= -6.6745 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.8686 YYYY= -1782.1815 ZZZZ= -547.0111 XXXY= 228.9353 XXXZ= -0.0000 YYYX= 165.6902 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -420.3358 XXZZ= -154.4008 YYZZ= -401.4108 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 64.3608 N-N= 6.687823173104D+02 E-N=-2.403494522495D+03 KE= 4.640382378177D+02 Symmetry A' KE= 3.015375073844D+02 Symmetry A" KE= 1.625007304333D+02 Exact polarizability: 90.543 -18.088 211.200 0.000 -0.000 128.760 Approx polarizability: 143.217 -13.550 328.323 0.000 0.000 212.285 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 --- -6.4451 -2.5131 -0.0006 -0.0006 0.0004 3.1956 Low frequencies --- 16.1953 49.9222 137.6472 Diagonal vibrational polarizability: 10.4071648 32.8863487 9.2212800 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 15.7134 49.9222 137.6472 Red. masses -- 3.1865 3.5176 2.4924 Frc consts -- 0.0005 0.0052 0.0278 IR Inten -- 0.0620 1.3676 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.05 -0.11 -0.05 0.01 0.03 -0.02 -0.06 2 6 0.00 0.00 0.05 -0.15 -0.05 0.00 0.00 -0.00 -0.07 3 6 0.00 0.00 0.03 -0.10 -0.05 -0.00 0.00 -0.00 -0.05 4 6 0.17 -0.02 0.02 -0.04 -0.06 -0.00 -0.00 0.05 -0.02 5 6 0.19 -0.02 -0.00 0.09 -0.06 -0.00 -0.01 0.05 0.05 6 6 -0.00 0.00 -0.01 0.17 -0.06 0.00 -0.00 -0.00 0.08 7 6 -0.19 0.02 -0.00 0.09 -0.06 0.00 0.01 -0.05 0.05 8 6 -0.17 0.02 0.02 -0.04 -0.06 0.00 0.00 -0.05 -0.02 9 1 -0.33 0.03 0.02 -0.09 -0.06 -0.00 0.01 -0.08 -0.04 10 1 -0.34 0.03 -0.01 0.14 -0.06 -0.00 0.02 -0.09 0.07 11 1 -0.00 0.00 -0.03 0.28 -0.06 0.00 -0.00 -0.00 0.12 12 1 0.34 -0.03 -0.01 0.14 -0.06 0.00 -0.02 0.09 0.07 13 1 0.33 -0.03 0.02 -0.09 -0.06 0.00 -0.01 0.08 -0.04 14 6 0.10 0.02 0.05 -0.11 -0.05 -0.01 -0.03 0.02 -0.06 15 6 0.11 0.03 -0.06 0.01 0.14 0.01 0.06 0.19 -0.01 16 6 -0.00 -0.00 -0.06 0.14 0.18 0.00 -0.00 0.00 0.12 17 6 -0.11 -0.03 -0.06 0.01 0.14 -0.01 -0.06 -0.19 -0.01 18 1 -0.12 -0.04 -0.16 -0.10 0.27 -0.02 -0.00 -0.29 -0.20 19 1 -0.21 -0.06 -0.05 0.09 0.14 -0.00 -0.20 -0.35 0.10 20 1 -0.00 -0.00 -0.13 0.22 0.34 -0.00 -0.00 0.00 0.12 21 1 -0.00 -0.00 0.03 0.28 0.06 0.00 0.00 0.00 0.30 22 1 0.12 0.04 -0.16 -0.10 0.27 0.02 0.00 0.29 -0.20 23 1 0.21 0.06 -0.05 0.09 0.14 0.00 0.20 0.35 0.10 24 1 0.10 0.01 0.14 -0.00 -0.17 -0.04 0.07 -0.08 -0.11 25 1 0.20 0.03 0.06 -0.21 -0.08 -0.00 -0.16 0.01 -0.08 26 1 -0.20 -0.03 0.06 -0.21 -0.08 0.00 0.16 -0.01 -0.08 27 1 -0.10 -0.01 0.14 -0.00 -0.17 0.04 -0.07 0.08 -0.11 4 5 6 A' A" A' Frequencies -- 154.8573 264.3642 283.7307 Red. masses -- 3.9082 2.9828 1.9661 Frc consts -- 0.0552 0.1228 0.0933 IR Inten -- 1.1852 0.0068 0.1563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.01 0.11 0.12 -0.02 -0.02 -0.03 0.02 2 6 -0.01 -0.02 0.00 0.00 -0.00 0.07 0.02 0.02 0.00 3 6 0.23 -0.02 0.00 0.00 -0.00 0.16 -0.00 0.03 0.00 4 6 0.22 -0.02 -0.00 0.01 -0.09 0.12 -0.02 0.05 0.00 5 6 -0.02 -0.02 -0.00 -0.01 -0.10 -0.04 -0.01 0.05 0.00 6 6 -0.22 -0.02 -0.00 -0.00 -0.00 -0.10 0.02 0.06 -0.00 7 6 -0.02 -0.02 0.00 0.01 0.10 -0.04 -0.01 0.05 -0.00 8 6 0.22 -0.02 0.00 -0.01 0.09 0.12 -0.02 0.05 -0.00 9 1 0.34 -0.03 -0.00 -0.00 0.16 0.16 -0.03 0.05 -0.00 10 1 -0.09 -0.02 0.00 0.03 0.20 -0.09 -0.01 0.05 -0.00 11 1 -0.51 -0.03 -0.00 -0.00 -0.00 -0.19 0.05 0.06 -0.00 12 1 -0.09 -0.02 -0.00 -0.03 -0.20 -0.09 -0.01 0.05 0.00 13 1 0.34 -0.03 0.00 0.00 -0.16 0.16 -0.03 0.05 0.00 14 6 -0.12 -0.03 -0.01 -0.11 -0.12 -0.02 -0.02 -0.03 -0.02 15 6 -0.06 0.06 0.01 0.00 0.05 -0.07 -0.06 -0.10 0.05 16 6 0.02 0.09 -0.00 -0.00 0.00 -0.04 0.18 -0.00 0.00 17 6 -0.06 0.06 -0.01 -0.00 -0.05 -0.07 -0.06 -0.10 -0.05 18 1 -0.12 0.11 -0.05 0.08 -0.16 -0.17 -0.06 -0.13 -0.29 19 1 -0.05 0.04 -0.00 -0.15 -0.10 -0.03 -0.22 -0.22 0.03 20 1 0.07 0.19 -0.00 -0.00 -0.00 -0.02 0.32 0.30 -0.00 21 1 0.11 0.01 -0.00 -0.00 0.00 0.01 0.44 -0.23 0.00 22 1 -0.12 0.11 0.05 -0.08 0.16 -0.17 -0.06 -0.13 0.29 23 1 -0.05 0.04 0.00 0.15 0.10 -0.03 -0.22 -0.22 -0.03 24 1 -0.08 -0.07 -0.07 -0.01 -0.22 -0.19 -0.07 0.02 -0.09 25 1 -0.18 -0.05 -0.00 -0.26 -0.22 0.02 -0.03 -0.06 -0.00 26 1 -0.18 -0.05 0.00 0.26 0.22 0.02 -0.03 -0.06 0.00 27 1 -0.08 -0.07 0.07 0.01 0.22 -0.19 -0.07 0.02 0.09 7 8 9 A' A" A" Frequencies -- 376.4742 383.2798 416.6173 Red. masses -- 2.9794 2.6380 2.7777 Frc consts -- 0.2488 0.2283 0.2841 IR Inten -- 5.8565 0.1230 0.1775 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 -0.05 -0.02 0.03 -0.03 -0.08 0.16 -0.05 2 6 0.09 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 6 0.04 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.04 4 6 -0.02 -0.09 -0.02 -0.18 -0.00 0.01 0.04 0.03 -0.04 5 6 -0.02 -0.11 -0.02 0.19 -0.00 -0.00 -0.04 0.03 -0.03 6 6 0.04 -0.14 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 7 6 -0.02 -0.11 0.02 -0.19 0.00 -0.00 0.04 -0.03 -0.03 8 6 -0.02 -0.09 0.02 0.18 0.00 0.01 -0.04 -0.03 -0.04 9 1 -0.05 -0.10 0.01 0.51 0.00 0.01 -0.12 -0.06 -0.06 10 1 -0.05 -0.08 0.00 -0.37 0.01 -0.01 0.06 -0.04 -0.02 11 1 0.11 -0.15 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 12 1 -0.05 -0.08 -0.00 0.37 -0.01 -0.01 -0.06 0.04 -0.02 13 1 -0.05 -0.10 -0.01 -0.51 -0.00 0.01 0.12 0.06 -0.06 14 6 0.05 0.15 0.05 0.02 -0.03 -0.03 0.08 -0.16 -0.05 15 6 -0.07 0.02 0.09 0.02 -0.01 0.03 0.13 -0.08 0.12 16 6 -0.02 0.15 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.06 17 6 -0.07 0.02 -0.09 -0.02 0.01 0.03 -0.13 0.08 0.12 18 1 -0.00 -0.09 -0.33 -0.03 0.01 0.03 -0.13 0.09 0.17 19 1 -0.25 -0.15 0.03 -0.01 0.01 0.02 -0.06 0.11 0.10 20 1 -0.01 0.18 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.15 21 1 0.03 0.11 -0.00 0.00 0.00 0.04 0.00 -0.00 0.13 22 1 -0.00 -0.09 0.33 0.03 -0.01 0.03 0.13 -0.09 0.17 23 1 -0.25 -0.15 -0.03 0.01 -0.01 0.02 0.06 -0.11 0.10 24 1 -0.05 0.25 0.12 0.04 -0.05 -0.08 0.20 -0.29 -0.26 25 1 0.12 0.23 -0.00 -0.07 -0.05 -0.03 -0.17 -0.27 -0.01 26 1 0.12 0.23 0.00 0.07 0.05 -0.03 0.17 0.27 -0.01 27 1 -0.05 0.25 -0.12 -0.04 0.05 -0.08 -0.20 0.29 -0.26 10 11 12 A' A" A' Frequencies -- 429.5285 452.9980 509.5691 Red. masses -- 3.1028 3.6933 2.2098 Frc consts -- 0.3373 0.4465 0.3381 IR Inten -- 1.3257 0.8541 3.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.03 0.12 0.10 0.19 0.02 -0.08 -0.05 2 6 0.11 0.00 -0.00 0.00 0.00 0.20 0.03 -0.09 -0.00 3 6 0.27 0.01 0.00 0.00 0.00 -0.12 -0.02 -0.05 0.00 4 6 -0.04 0.01 0.00 -0.02 0.06 -0.14 -0.01 0.02 0.03 5 6 -0.15 0.01 0.00 0.02 0.07 -0.02 0.01 0.04 0.03 6 6 0.21 0.01 -0.00 0.00 0.00 0.03 -0.01 0.09 -0.00 7 6 -0.15 0.01 -0.00 -0.02 -0.07 -0.02 0.01 0.04 -0.03 8 6 -0.04 0.01 -0.00 0.02 -0.06 -0.14 -0.01 0.02 -0.03 9 1 -0.21 -0.00 -0.01 0.08 -0.15 -0.19 0.01 0.06 -0.01 10 1 -0.38 0.01 -0.00 -0.03 -0.15 0.02 0.03 0.00 -0.01 11 1 0.52 0.01 0.00 0.00 0.00 0.10 -0.02 0.09 0.00 12 1 -0.38 0.01 0.00 0.03 0.15 0.02 0.03 0.00 0.01 13 1 -0.21 -0.00 0.01 -0.08 0.15 -0.19 0.01 0.06 0.01 14 6 -0.05 -0.05 -0.03 -0.12 -0.10 0.19 0.02 -0.08 0.05 15 6 -0.00 0.02 -0.01 -0.02 0.00 -0.05 0.05 0.00 0.13 16 6 -0.03 0.00 0.00 -0.00 0.00 -0.07 -0.08 0.14 0.00 17 6 -0.00 0.02 0.01 0.02 -0.00 -0.05 0.05 0.00 -0.13 18 1 -0.03 0.07 0.07 0.10 -0.11 -0.17 0.07 -0.05 -0.34 19 1 0.05 0.06 -0.01 -0.22 -0.00 -0.05 -0.07 -0.20 0.01 20 1 -0.04 -0.04 -0.00 -0.00 -0.00 -0.01 -0.25 -0.22 0.00 21 1 -0.06 0.03 0.00 -0.00 0.00 -0.09 -0.35 0.38 -0.00 22 1 -0.03 0.07 -0.07 -0.10 0.11 -0.17 0.07 -0.05 0.34 23 1 0.05 0.06 0.01 0.22 0.00 -0.05 -0.07 -0.20 -0.01 24 1 -0.01 -0.07 -0.16 -0.09 -0.12 0.08 0.11 -0.18 -0.04 25 1 -0.13 -0.10 -0.01 -0.12 -0.23 0.28 -0.17 -0.07 0.02 26 1 -0.13 -0.10 0.01 0.12 0.23 0.28 -0.17 -0.07 -0.02 27 1 -0.01 -0.07 0.16 0.09 0.12 0.08 0.11 -0.18 0.04 13 14 15 A' A" A' Frequencies -- 538.8757 621.8060 655.3185 Red. masses -- 2.0757 6.3630 1.7663 Frc consts -- 0.3551 1.4495 0.4469 IR Inten -- 2.9309 2.0163 29.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.12 -0.00 -0.00 0.02 0.01 0.01 0.00 2 6 -0.11 -0.13 0.00 0.00 0.00 -0.00 -0.06 0.02 -0.00 3 6 0.06 -0.09 -0.00 -0.00 0.00 0.15 -0.12 0.02 0.00 4 6 0.02 0.01 0.05 0.00 0.24 0.20 0.08 0.00 -0.02 5 6 -0.03 0.02 0.05 -0.00 0.27 -0.23 -0.13 0.00 -0.02 6 6 0.04 0.09 0.00 -0.00 -0.00 -0.14 0.06 -0.02 0.00 7 6 -0.03 0.02 -0.05 0.00 -0.27 -0.23 -0.13 0.00 0.02 8 6 0.02 0.01 -0.05 -0.00 -0.24 0.20 0.08 0.00 0.02 9 1 -0.02 0.09 -0.01 0.00 -0.06 0.29 0.53 -0.01 0.01 10 1 -0.11 -0.04 -0.01 0.00 -0.14 -0.31 0.12 0.02 0.01 11 1 0.08 0.09 0.00 -0.00 -0.00 0.27 0.56 -0.02 0.00 12 1 -0.11 -0.04 0.01 -0.00 0.14 -0.31 0.12 0.02 -0.01 13 1 -0.02 0.09 0.01 -0.00 0.06 0.29 0.53 -0.01 -0.01 14 6 -0.01 0.01 0.12 0.00 0.00 0.02 0.01 0.01 -0.00 15 6 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 16 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 17 6 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 18 1 -0.03 0.02 0.07 0.02 -0.01 -0.02 0.03 -0.03 -0.04 19 1 0.09 0.00 -0.01 -0.02 -0.01 0.00 -0.03 -0.03 0.01 20 1 0.08 0.12 -0.00 0.00 -0.00 0.02 -0.01 -0.06 0.00 21 1 0.13 -0.10 0.00 0.00 -0.00 -0.01 -0.03 0.03 0.00 22 1 -0.03 0.02 -0.07 -0.02 0.01 -0.02 0.03 -0.03 0.04 23 1 0.09 0.00 0.01 0.02 0.01 0.00 -0.03 -0.03 -0.01 24 1 -0.08 0.07 0.49 -0.03 0.03 0.07 0.03 -0.02 0.01 25 1 0.28 0.23 0.02 0.06 0.02 0.02 -0.03 -0.01 0.01 26 1 0.28 0.23 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 -0.01 27 1 -0.08 0.07 -0.49 0.03 -0.03 0.07 0.03 -0.02 -0.01 16 17 18 A' A' A" Frequencies -- 687.3013 741.0929 781.5829 Red. masses -- 2.9369 3.0606 1.5504 Frc consts -- 0.8174 0.9904 0.5580 IR Inten -- 7.1365 35.1783 5.2224 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.02 0.01 0.09 0.15 -0.03 0.11 -0.03 2 6 0.26 -0.06 -0.00 -0.15 0.02 -0.00 -0.00 0.00 -0.05 3 6 -0.06 -0.11 -0.00 -0.02 -0.05 0.00 0.00 -0.00 -0.00 4 6 -0.04 -0.03 0.10 0.05 -0.05 0.12 -0.02 -0.00 -0.01 5 6 -0.00 -0.02 0.10 -0.01 -0.05 0.12 -0.00 -0.01 0.00 6 6 -0.04 0.13 0.00 0.04 0.11 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.02 -0.10 -0.01 -0.05 -0.12 0.00 0.01 0.00 8 6 -0.04 -0.03 -0.10 0.05 -0.05 -0.12 0.02 0.00 -0.01 9 1 0.25 0.05 -0.05 -0.11 0.02 -0.09 -0.07 -0.00 -0.01 10 1 0.30 -0.15 -0.03 -0.26 -0.20 -0.04 -0.05 0.00 0.00 11 1 0.20 0.13 0.00 -0.13 0.11 0.00 0.00 -0.00 -0.01 12 1 0.30 -0.15 0.03 -0.26 -0.20 0.04 0.05 -0.00 0.00 13 1 0.25 0.05 0.05 -0.11 0.02 0.09 0.07 0.00 -0.01 14 6 0.02 -0.00 -0.02 0.01 0.09 -0.15 0.03 -0.11 -0.03 15 6 -0.09 0.04 -0.02 0.04 0.01 -0.06 -0.05 -0.06 0.02 16 6 -0.05 0.01 0.00 0.04 -0.02 -0.00 0.00 -0.00 0.07 17 6 -0.09 0.04 0.02 0.04 0.01 0.06 0.05 0.06 0.02 18 1 -0.11 0.09 0.19 0.12 -0.12 -0.19 0.16 -0.13 -0.28 19 1 0.09 0.13 -0.04 -0.34 -0.03 0.09 -0.27 -0.14 0.16 20 1 0.07 0.27 0.00 -0.04 -0.21 0.00 -0.00 -0.00 0.08 21 1 0.15 -0.16 -0.00 -0.12 0.12 -0.00 -0.00 0.00 -0.07 22 1 -0.11 0.09 -0.19 0.12 -0.12 0.19 -0.16 0.13 -0.28 23 1 0.09 0.13 0.04 -0.34 -0.03 -0.09 0.27 0.14 0.16 24 1 -0.07 0.11 -0.17 0.11 -0.02 -0.13 -0.20 0.12 0.22 25 1 -0.06 0.03 -0.05 -0.00 0.03 -0.12 0.33 0.06 -0.10 26 1 -0.06 0.03 0.05 -0.00 0.03 0.12 -0.33 -0.06 -0.10 27 1 -0.07 0.11 0.17 0.11 -0.02 0.13 0.20 -0.12 0.22 19 20 21 A' A' A" Frequencies -- 801.0702 820.1314 832.9320 Red. masses -- 2.0392 2.8235 1.3127 Frc consts -- 0.7710 1.1190 0.5366 IR Inten -- 47.2463 5.3982 0.1174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.01 0.09 -0.10 0.07 0.01 0.00 -0.00 2 6 -0.06 0.01 0.00 -0.04 -0.04 0.00 0.00 -0.00 -0.02 3 6 0.18 0.01 -0.00 0.06 -0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.10 -0.01 0.02 -0.02 0.01 -0.03 0.10 -0.00 0.00 5 6 0.01 -0.01 0.01 -0.00 0.02 -0.03 0.05 -0.00 0.00 6 6 -0.10 0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.00 7 6 0.01 -0.01 -0.01 -0.00 0.02 0.03 -0.05 0.00 0.00 8 6 -0.10 -0.01 -0.02 -0.02 0.01 0.03 -0.10 0.00 0.00 9 1 0.12 -0.00 -0.01 0.02 -0.00 0.03 0.52 0.01 0.01 10 1 0.55 -0.02 -0.00 0.16 0.06 0.01 0.44 0.00 0.00 11 1 0.36 0.00 -0.00 0.13 -0.01 0.00 -0.00 -0.00 -0.00 12 1 0.55 -0.02 0.00 0.16 0.06 -0.01 -0.44 -0.00 0.00 13 1 0.12 -0.00 0.01 0.02 -0.00 -0.03 -0.52 -0.01 0.01 14 6 -0.06 0.04 -0.01 0.09 -0.10 -0.07 -0.01 -0.00 -0.00 15 6 0.05 -0.01 0.00 -0.07 0.00 -0.18 0.02 -0.02 0.01 16 6 0.06 -0.05 -0.00 -0.04 0.19 0.00 0.00 -0.00 -0.00 17 6 0.05 -0.01 -0.00 -0.07 0.00 0.18 -0.02 0.02 0.01 18 1 0.05 -0.02 -0.10 -0.06 -0.04 -0.06 -0.00 -0.01 -0.05 19 1 -0.08 -0.01 -0.00 -0.17 -0.18 0.30 -0.06 -0.01 0.04 20 1 -0.03 -0.25 -0.00 -0.06 0.15 0.00 0.00 0.00 -0.05 21 1 -0.10 0.10 0.00 -0.07 0.21 0.00 0.00 -0.00 -0.02 22 1 0.05 -0.02 0.10 -0.06 -0.04 0.06 0.00 0.01 -0.05 23 1 -0.08 -0.01 0.00 -0.17 -0.18 -0.30 0.06 0.01 0.04 24 1 -0.03 0.01 0.06 0.00 -0.02 0.13 -0.04 0.03 0.06 25 1 -0.01 0.06 -0.02 0.39 -0.09 -0.04 0.00 0.05 -0.03 26 1 -0.01 0.06 0.02 0.39 -0.09 0.04 -0.00 -0.05 -0.03 27 1 -0.03 0.01 -0.06 0.00 -0.02 -0.13 0.04 -0.03 0.06 22 23 24 A" A' A' Frequencies -- 861.4849 879.8071 934.1513 Red. masses -- 2.5827 1.4612 2.6857 Frc consts -- 1.1293 0.6664 1.3809 IR Inten -- 0.0429 10.9940 2.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.08 0.00 0.06 0.02 -0.03 -0.08 0.01 -0.11 2 6 -0.00 -0.00 -0.07 -0.10 0.01 0.00 0.03 0.15 -0.00 3 6 -0.00 -0.00 -0.01 0.06 0.01 -0.00 -0.02 0.11 0.00 4 6 -0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.07 5 6 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.06 6 6 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 0.01 0.00 7 6 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.05 -0.06 8 6 0.03 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.07 9 1 -0.13 0.04 0.03 -0.02 -0.02 -0.02 0.04 -0.09 -0.12 10 1 -0.13 0.00 0.00 0.09 -0.02 -0.00 -0.04 -0.13 -0.02 11 1 -0.00 -0.00 -0.00 0.09 0.01 -0.00 -0.06 0.00 -0.00 12 1 0.13 -0.00 0.00 0.09 -0.02 0.00 -0.04 -0.13 0.02 13 1 0.13 -0.04 0.03 -0.02 -0.02 0.02 0.04 -0.09 0.12 14 6 -0.15 0.08 0.00 0.06 0.02 0.03 -0.08 0.01 0.11 15 6 0.13 -0.09 0.08 0.00 0.00 0.01 0.06 -0.09 -0.09 16 6 -0.00 0.00 -0.08 -0.13 0.01 0.00 -0.00 0.12 -0.00 17 6 -0.13 0.09 0.08 0.00 0.00 -0.01 0.06 -0.09 0.09 18 1 -0.05 -0.03 -0.14 0.17 -0.18 0.09 0.02 -0.04 0.09 19 1 -0.31 -0.01 0.16 -0.03 -0.02 0.01 0.29 -0.30 0.23 20 1 0.00 0.00 -0.44 0.10 0.49 0.00 -0.03 0.05 -0.00 21 1 0.00 -0.00 -0.14 0.26 -0.33 -0.00 -0.02 0.14 0.00 22 1 0.05 0.03 -0.14 0.17 -0.18 -0.09 0.02 -0.04 -0.09 23 1 0.31 0.01 0.16 -0.03 -0.02 -0.01 0.29 -0.30 -0.23 24 1 -0.18 0.11 0.06 0.28 -0.21 -0.09 -0.14 0.09 -0.08 25 1 -0.19 0.23 -0.10 -0.21 -0.09 0.07 -0.05 -0.18 0.24 26 1 0.19 -0.23 -0.10 -0.21 -0.09 -0.07 -0.05 -0.18 -0.24 27 1 0.18 -0.11 0.06 0.28 -0.21 0.09 -0.14 0.09 0.08 25 26 27 A" A' A' Frequencies -- 936.7192 975.6384 990.7133 Red. masses -- 1.3790 1.5970 2.2006 Frc consts -- 0.7129 0.8956 1.2726 IR Inten -- 0.2259 33.4986 56.2166 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.01 -0.05 0.04 0.01 0.09 -0.07 -0.05 2 6 -0.00 -0.00 -0.03 0.04 -0.07 -0.00 -0.08 0.10 0.00 3 6 0.00 -0.00 0.00 0.02 -0.05 -0.00 0.06 0.07 0.00 4 6 -0.01 -0.00 -0.00 -0.09 0.00 -0.02 -0.07 -0.00 0.05 5 6 0.00 0.00 -0.00 0.03 0.02 -0.02 0.02 -0.03 0.03 6 6 -0.00 -0.00 0.00 0.08 -0.01 -0.00 0.06 0.01 -0.00 7 6 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.02 -0.03 -0.03 8 6 0.01 0.00 -0.00 -0.09 0.00 0.02 -0.07 -0.00 -0.05 9 1 0.00 0.01 -0.00 0.49 0.06 0.06 0.39 -0.10 -0.10 10 1 -0.01 -0.01 0.00 -0.20 0.06 0.00 -0.11 -0.09 0.00 11 1 0.00 -0.00 0.00 -0.45 -0.01 0.00 -0.33 0.01 -0.00 12 1 0.01 0.01 0.00 -0.20 0.06 -0.00 -0.11 -0.09 -0.00 13 1 -0.00 -0.01 -0.00 0.49 0.06 -0.06 0.39 -0.10 0.10 14 6 -0.06 -0.08 -0.01 -0.05 0.04 -0.01 0.09 -0.07 0.05 15 6 0.06 0.06 -0.01 0.04 -0.01 -0.05 -0.09 0.05 0.04 16 6 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.05 -0.06 0.00 17 6 -0.06 -0.06 -0.01 0.04 -0.01 0.05 -0.09 0.05 -0.04 18 1 0.00 -0.07 0.36 0.11 -0.10 -0.00 -0.13 0.11 -0.06 19 1 0.15 0.17 -0.17 -0.05 -0.08 0.09 -0.09 0.15 -0.11 20 1 0.00 0.00 -0.18 0.02 0.08 -0.00 -0.02 -0.20 -0.00 21 1 0.00 -0.00 0.34 0.04 -0.04 0.00 -0.08 0.05 0.00 22 1 -0.00 0.07 0.36 0.11 -0.10 0.00 -0.13 0.11 0.06 23 1 -0.15 -0.17 -0.17 -0.05 -0.08 -0.09 -0.09 0.15 0.11 24 1 -0.14 -0.00 0.33 0.03 -0.04 0.03 0.05 -0.02 0.02 25 1 0.22 0.11 -0.09 -0.11 0.12 -0.07 0.13 -0.23 0.17 26 1 -0.22 -0.11 -0.09 -0.11 0.12 0.07 0.13 -0.23 -0.17 27 1 0.14 0.00 0.33 0.03 -0.04 -0.03 0.05 -0.02 -0.02 28 29 30 A" A' A' Frequencies -- 1004.6291 1012.1911 1022.5396 Red. masses -- 1.3960 5.1440 2.5297 Frc consts -- 0.8301 3.1051 1.5584 IR Inten -- 0.0293 34.3568 3.3557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 -0.02 0.06 0.02 -0.03 0.14 2 6 0.00 -0.00 0.00 0.00 -0.06 -0.00 -0.11 0.04 0.00 3 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.04 0.05 0.00 4 6 -0.08 0.00 0.00 0.00 0.15 0.31 -0.02 -0.01 -0.03 5 6 0.10 -0.00 -0.00 -0.00 0.05 -0.11 -0.01 -0.02 0.06 6 6 -0.00 0.00 -0.00 0.00 -0.30 0.00 0.03 0.01 -0.00 7 6 -0.10 0.00 -0.00 -0.00 0.05 0.11 -0.01 -0.02 -0.06 8 6 0.08 -0.00 0.00 0.00 0.15 -0.31 -0.02 -0.01 0.03 9 1 -0.40 -0.00 -0.00 0.01 -0.03 -0.43 0.13 0.03 0.06 10 1 0.57 0.00 0.00 0.00 -0.00 0.13 0.03 0.00 -0.08 11 1 0.00 0.00 -0.00 -0.00 -0.31 -0.00 -0.17 0.01 -0.00 12 1 -0.57 -0.00 0.00 0.00 -0.00 -0.13 0.03 0.00 0.08 13 1 0.40 0.00 -0.00 0.01 -0.03 0.43 0.13 0.03 -0.06 14 6 -0.00 0.00 -0.00 -0.01 -0.02 -0.06 0.02 -0.03 -0.14 15 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.04 -0.09 0.11 16 6 -0.00 0.00 -0.00 -0.04 0.03 -0.00 -0.09 0.12 0.00 17 6 -0.00 -0.00 0.00 0.02 -0.01 -0.03 0.04 -0.09 -0.11 18 1 0.01 -0.01 0.01 0.00 0.01 0.03 -0.10 0.11 0.18 19 1 -0.00 0.00 0.00 0.02 0.03 -0.06 0.35 0.01 -0.19 20 1 0.00 0.00 -0.02 0.00 0.12 0.00 -0.02 0.25 0.00 21 1 0.00 -0.00 0.01 0.04 -0.05 0.00 0.06 -0.01 0.00 22 1 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.10 0.11 -0.18 23 1 0.00 -0.00 0.00 0.02 0.03 0.06 0.35 0.01 0.19 24 1 -0.01 0.01 -0.02 -0.02 -0.01 0.06 -0.17 0.17 0.01 25 1 0.01 -0.01 0.01 0.06 0.13 -0.15 0.18 0.11 -0.21 26 1 -0.01 0.01 0.01 0.06 0.13 0.15 0.18 0.11 0.21 27 1 0.01 -0.01 -0.02 -0.02 -0.01 -0.06 -0.17 0.17 -0.01 31 32 33 A' A' A" Frequencies -- 1039.7368 1042.7207 1058.4956 Red. masses -- 1.4311 2.3879 2.9594 Frc consts -- 0.9115 1.5297 1.9536 IR Inten -- 0.8648 0.5227 9.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 0.02 0.02 0.08 -0.05 -0.04 2 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.08 3 6 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 4 6 -0.03 0.01 -0.00 -0.01 -0.07 0.02 -0.00 -0.00 -0.01 5 6 0.09 -0.00 0.02 0.02 0.01 -0.19 0.00 0.00 -0.00 6 6 -0.13 -0.02 -0.00 -0.02 0.19 0.00 -0.00 0.00 0.00 7 6 0.09 -0.00 -0.02 0.02 0.01 0.19 -0.00 -0.00 -0.00 8 6 -0.03 0.01 0.00 -0.01 -0.07 -0.02 0.00 0.00 -0.01 9 1 0.16 0.04 0.02 0.05 -0.33 -0.16 0.00 -0.01 -0.01 10 1 -0.47 0.03 -0.05 -0.09 -0.31 0.39 -0.00 -0.01 0.00 11 1 0.67 -0.02 -0.00 0.12 0.21 0.00 0.00 0.00 0.03 12 1 -0.47 0.03 0.05 -0.09 -0.31 -0.39 0.00 0.01 0.00 13 1 0.16 0.04 -0.02 0.05 -0.33 0.16 -0.00 0.01 -0.01 14 6 0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.08 0.05 -0.04 15 6 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.09 -0.13 -0.14 16 6 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.25 17 6 -0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.09 0.13 -0.14 18 1 -0.01 0.01 0.01 -0.01 0.01 0.04 -0.13 0.18 -0.14 19 1 0.01 0.00 -0.01 0.07 -0.01 -0.02 0.02 0.10 -0.12 20 1 -0.00 0.01 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.50 21 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.49 22 1 -0.01 0.01 -0.01 -0.01 0.01 -0.04 0.13 -0.18 -0.14 23 1 0.01 0.00 0.01 0.07 -0.01 0.02 -0.02 -0.10 -0.12 24 1 -0.01 0.01 0.01 -0.05 0.06 -0.02 -0.12 0.10 -0.10 25 1 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.15 -0.09 0.07 26 1 0.01 0.01 0.01 0.02 -0.01 0.01 -0.15 0.09 0.07 27 1 -0.01 0.01 -0.01 -0.05 0.06 0.02 0.12 -0.10 -0.10 34 35 36 A" A" A' Frequencies -- 1090.2039 1109.4257 1115.5146 Red. masses -- 1.1451 1.4763 2.0081 Frc consts -- 0.8019 1.0706 1.4722 IR Inten -- 0.6423 17.6935 54.7018 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.03 -0.00 -0.05 -0.08 -0.08 0.03 2 6 -0.00 0.00 -0.08 0.00 0.00 0.11 0.10 0.05 -0.00 3 6 0.00 -0.00 -0.01 -0.00 0.00 0.07 -0.04 0.13 -0.00 4 6 -0.01 -0.00 0.00 -0.00 -0.05 -0.05 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 -0.03 0.03 6 6 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.00 0.03 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.00 -0.03 -0.03 8 6 0.01 0.00 0.00 0.00 0.05 -0.05 0.00 -0.01 0.01 9 1 -0.03 0.04 0.02 0.00 0.19 0.03 -0.01 -0.13 -0.06 10 1 0.01 -0.00 0.01 -0.00 -0.15 0.03 -0.01 -0.07 -0.00 11 1 -0.00 -0.00 -0.01 -0.00 0.00 0.34 0.00 0.03 -0.00 12 1 -0.01 0.00 0.01 0.00 0.15 0.03 -0.01 -0.07 0.00 13 1 0.03 -0.04 0.02 -0.00 -0.19 0.03 -0.01 -0.13 0.06 14 6 -0.03 -0.02 0.03 -0.03 0.00 -0.05 -0.08 -0.08 -0.03 15 6 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.07 0.06 0.02 16 6 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.09 -0.04 -0.00 17 6 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.07 0.06 -0.02 18 1 -0.20 0.22 -0.13 -0.07 0.06 -0.05 0.18 -0.09 -0.16 19 1 -0.00 0.04 -0.04 0.31 -0.31 0.21 -0.26 0.09 -0.04 20 1 0.00 -0.00 0.37 0.00 0.00 -0.23 0.04 0.24 0.00 21 1 -0.00 0.00 -0.23 0.00 -0.00 -0.19 0.11 -0.22 -0.00 22 1 0.20 -0.22 -0.13 0.07 -0.06 -0.05 0.18 -0.09 0.16 23 1 0.00 -0.04 -0.04 -0.31 0.31 0.21 -0.26 0.09 0.04 24 1 0.22 -0.30 0.31 0.09 -0.13 0.11 -0.03 -0.14 0.32 25 1 -0.13 0.15 -0.10 0.16 0.01 -0.03 0.32 0.02 -0.04 26 1 0.13 -0.15 -0.10 -0.16 -0.01 -0.03 0.32 0.02 0.04 27 1 -0.22 0.30 0.31 -0.09 0.13 0.11 -0.03 -0.14 -0.32 37 38 39 A" A" A' Frequencies -- 1128.7835 1203.4295 1227.1835 Red. masses -- 1.3345 1.1229 1.1892 Frc consts -- 1.0019 0.9582 1.0551 IR Inten -- 0.1259 4.0357 47.6487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 -0.00 0.01 -0.01 0.02 0.00 2 6 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.00 3 6 0.00 0.00 0.05 0.00 -0.00 -0.03 -0.00 -0.03 0.00 4 6 0.00 -0.07 -0.04 -0.00 0.01 0.01 -0.00 -0.06 0.01 5 6 -0.00 0.03 -0.05 0.00 -0.04 -0.02 0.00 0.05 0.01 6 6 -0.00 0.00 0.07 0.00 -0.00 0.06 -0.00 0.01 -0.00 7 6 0.00 -0.03 -0.05 -0.00 0.04 -0.02 0.00 0.05 -0.01 8 6 -0.00 0.07 -0.04 0.00 -0.01 0.01 -0.00 -0.06 -0.01 9 1 -0.01 0.31 0.09 0.00 -0.13 -0.06 0.01 -0.40 -0.20 10 1 0.00 -0.17 0.03 -0.00 0.43 -0.25 -0.00 0.44 -0.24 11 1 0.00 0.00 0.44 -0.00 -0.00 0.65 0.00 0.01 -0.00 12 1 -0.00 0.17 0.03 0.00 -0.43 -0.25 -0.00 0.44 0.24 13 1 0.01 -0.31 0.09 -0.00 0.13 -0.06 0.01 -0.40 0.20 14 6 0.03 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.02 -0.00 15 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 16 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 17 6 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 18 1 0.06 -0.06 0.04 -0.01 0.01 -0.00 -0.00 0.01 0.01 19 1 -0.24 0.23 -0.16 0.00 -0.00 0.00 -0.04 0.05 -0.05 20 1 0.00 0.00 0.21 0.00 0.00 -0.02 -0.00 0.02 -0.00 21 1 0.00 -0.00 0.11 0.00 -0.00 -0.00 0.00 0.01 -0.00 22 1 -0.06 0.06 0.04 0.01 -0.01 -0.00 -0.00 0.01 -0.01 23 1 0.24 -0.23 -0.16 -0.00 0.00 0.00 -0.04 0.05 0.05 24 1 -0.06 0.09 -0.10 0.01 -0.01 0.02 -0.03 0.05 -0.04 25 1 -0.17 0.13 -0.10 0.02 -0.05 0.04 0.07 -0.10 0.08 26 1 0.17 -0.13 -0.10 -0.02 0.05 0.04 0.07 -0.10 -0.08 27 1 0.06 -0.09 -0.10 -0.01 0.01 0.02 -0.03 0.05 0.04 40 41 42 A' A" A' Frequencies -- 1233.1434 1252.3018 1258.1695 Red. masses -- 1.4998 1.5789 1.3140 Frc consts -- 1.3437 1.4589 1.2255 IR Inten -- 90.1088 1.7670 7.0751 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 0.03 -0.06 0.04 -0.04 0.00 2 6 -0.05 0.03 -0.00 -0.00 0.00 0.15 -0.01 -0.02 -0.00 3 6 0.01 -0.10 0.00 0.00 -0.00 0.07 0.01 0.10 -0.00 4 6 -0.00 0.01 0.00 0.00 0.04 -0.03 0.00 -0.01 -0.00 5 6 -0.00 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.02 6 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 7 6 -0.00 0.01 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.02 8 6 -0.00 0.01 -0.00 -0.00 -0.04 -0.03 0.00 -0.01 0.00 9 1 0.01 0.11 0.06 0.00 -0.22 -0.13 -0.01 -0.20 -0.11 10 1 -0.00 0.02 0.01 0.00 0.08 -0.04 0.00 0.05 -0.05 11 1 0.00 -0.01 -0.00 0.00 -0.00 -0.06 -0.00 0.02 0.00 12 1 -0.00 0.02 -0.01 -0.00 -0.08 -0.04 0.00 0.05 0.05 13 1 0.01 0.11 -0.06 -0.00 0.22 -0.13 -0.01 -0.20 0.11 14 6 0.02 -0.03 0.01 0.01 -0.03 -0.06 0.04 -0.04 -0.00 15 6 0.06 0.07 0.00 0.04 0.05 0.03 -0.02 0.05 -0.01 16 6 -0.08 -0.07 0.00 -0.00 -0.00 -0.06 0.00 -0.06 0.00 17 6 0.06 0.07 -0.00 -0.04 -0.05 0.03 -0.02 0.05 0.01 18 1 0.04 0.06 -0.23 -0.15 0.08 0.02 -0.05 0.06 -0.10 19 1 -0.01 -0.11 0.12 -0.01 0.04 -0.03 0.18 -0.26 0.22 20 1 0.03 0.15 -0.00 0.00 0.00 0.50 0.01 -0.05 -0.00 21 1 0.08 -0.21 0.00 0.00 -0.00 -0.35 0.01 -0.07 0.00 22 1 0.04 0.06 0.23 0.15 -0.08 0.02 -0.05 0.06 0.10 23 1 -0.01 -0.11 -0.12 0.01 -0.04 -0.03 0.18 -0.26 -0.22 24 1 -0.35 0.37 -0.23 -0.21 0.21 -0.04 -0.04 0.04 0.09 25 1 0.05 -0.12 0.08 -0.05 0.20 -0.21 -0.30 0.30 -0.26 26 1 0.05 -0.12 -0.08 0.05 -0.20 -0.21 -0.30 0.30 0.26 27 1 -0.35 0.37 0.23 0.21 -0.21 -0.04 -0.04 0.04 -0.09 43 44 45 A" A" A' Frequencies -- 1274.0363 1301.6027 1310.8076 Red. masses -- 1.3304 1.2302 1.1489 Frc consts -- 1.2723 1.2279 1.1631 IR Inten -- 4.5940 3.6283 38.1282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.05 0.04 -0.03 -0.02 -0.02 0.05 0.02 2 6 0.00 -0.00 0.08 -0.00 0.00 -0.05 0.02 -0.00 0.00 3 6 -0.00 0.00 0.05 0.00 -0.00 -0.03 -0.00 -0.01 0.00 4 6 -0.00 0.02 -0.02 0.00 -0.03 0.02 -0.00 -0.00 0.00 5 6 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 7 6 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 8 6 0.00 -0.02 -0.02 -0.00 0.03 0.02 -0.00 -0.00 -0.00 9 1 0.01 -0.14 -0.09 0.02 0.07 0.04 0.01 0.03 0.02 10 1 -0.00 0.04 -0.02 -0.00 -0.06 0.03 -0.00 0.00 0.01 11 1 0.00 0.00 -0.04 -0.00 -0.00 0.05 0.00 -0.00 -0.00 12 1 0.00 -0.04 -0.02 0.00 0.06 0.03 -0.00 0.00 -0.01 13 1 -0.01 0.14 -0.09 -0.02 -0.07 0.04 0.01 0.03 -0.02 14 6 -0.00 0.05 -0.05 -0.04 0.03 -0.02 -0.02 0.05 -0.02 15 6 -0.01 -0.05 0.01 0.04 0.02 0.04 0.02 -0.01 0.00 16 6 0.00 0.00 -0.03 -0.00 -0.00 -0.05 -0.05 -0.05 0.00 17 6 0.01 0.05 0.01 -0.04 -0.02 0.04 0.02 -0.01 -0.00 18 1 0.31 -0.28 0.06 0.03 -0.10 0.11 -0.33 0.36 -0.22 19 1 -0.14 0.10 -0.03 -0.09 0.07 -0.02 0.13 -0.17 0.11 20 1 -0.00 -0.00 0.13 0.00 0.00 0.46 -0.02 0.01 -0.00 21 1 0.00 0.00 0.19 0.00 -0.00 -0.39 0.07 -0.16 0.00 22 1 -0.31 0.28 0.06 -0.03 0.10 0.11 -0.33 0.36 0.22 23 1 0.14 -0.10 -0.03 0.09 -0.07 -0.02 0.13 -0.17 -0.11 24 1 0.31 -0.29 0.15 0.04 -0.06 -0.08 0.23 -0.20 0.01 25 1 0.03 0.11 -0.09 0.36 -0.27 0.22 0.17 -0.08 0.08 26 1 -0.03 -0.11 -0.09 -0.36 0.27 0.22 0.17 -0.08 -0.08 27 1 -0.31 0.29 0.15 -0.04 0.06 -0.08 0.23 -0.20 -0.01 46 47 48 A" A' A" Frequencies -- 1339.6684 1362.3868 1375.3830 Red. masses -- 1.6358 1.6612 1.4464 Frc consts -- 1.7298 1.8166 1.6121 IR Inten -- 1.1518 237.5383 1.6355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.04 -0.00 0.04 -0.02 0.01 0.04 2 6 0.00 0.00 -0.06 0.01 0.11 0.00 0.00 0.00 -0.10 3 6 -0.00 -0.00 0.18 -0.00 -0.11 -0.00 -0.00 0.00 0.06 4 6 -0.00 -0.00 -0.03 -0.00 -0.01 0.02 -0.00 -0.05 0.01 5 6 -0.00 -0.04 -0.04 0.00 0.01 -0.02 0.00 -0.00 -0.01 6 6 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 -0.04 7 6 0.00 0.04 -0.04 0.00 0.01 0.02 -0.00 0.00 -0.01 8 6 0.00 0.00 -0.03 -0.00 -0.01 -0.02 0.00 0.05 0.01 9 1 0.00 -0.31 -0.21 0.01 0.06 0.03 -0.01 -0.28 -0.17 10 1 -0.00 -0.19 0.09 -0.00 0.11 -0.03 0.00 -0.18 0.10 11 1 -0.00 0.00 0.07 0.00 0.00 -0.00 0.00 -0.00 0.21 12 1 0.00 0.19 0.09 -0.00 0.11 0.03 -0.00 0.18 0.10 13 1 -0.00 0.31 -0.21 0.01 0.06 -0.03 0.01 0.28 -0.17 14 6 -0.02 0.03 -0.02 -0.04 -0.00 -0.04 0.02 -0.01 0.04 15 6 -0.04 0.04 0.03 -0.06 0.07 0.06 0.03 -0.04 -0.01 16 6 0.00 -0.00 0.05 0.04 -0.03 0.00 -0.00 0.00 -0.10 17 6 0.04 -0.04 0.03 -0.06 0.07 -0.06 -0.03 0.04 -0.01 18 1 -0.16 0.17 -0.11 0.25 -0.26 0.14 0.05 -0.05 0.05 19 1 -0.18 0.19 -0.13 0.32 -0.29 0.18 0.16 -0.23 0.18 20 1 0.00 -0.00 -0.36 0.01 -0.10 0.00 -0.00 -0.00 0.40 21 1 0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 0.36 22 1 0.16 -0.17 -0.11 0.25 -0.26 -0.14 -0.05 0.05 0.05 23 1 0.18 -0.19 -0.13 0.32 -0.29 -0.18 -0.16 0.23 0.18 24 1 0.02 -0.02 0.03 0.08 -0.13 0.11 -0.07 0.07 0.07 25 1 0.11 -0.17 0.13 0.20 -0.07 0.03 -0.14 -0.07 0.06 26 1 -0.11 0.17 0.13 0.20 -0.07 -0.03 0.14 0.07 0.06 27 1 -0.02 0.02 0.03 0.08 -0.13 -0.11 0.07 -0.07 0.07 49 50 51 A" A" A' Frequencies -- 1387.4401 1391.1616 1440.0210 Red. masses -- 3.5327 1.4372 2.0706 Frc consts -- 4.0067 1.6388 2.5298 IR Inten -- 17.2258 0.4367 282.2546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.02 -0.00 -0.03 0.02 -0.05 -0.01 2 6 0.00 -0.00 -0.11 0.00 -0.00 0.04 0.02 0.23 0.00 3 6 0.00 0.00 0.15 0.00 -0.00 -0.04 -0.00 -0.12 -0.00 4 6 -0.00 0.19 -0.09 0.00 0.01 0.00 0.00 -0.05 0.05 5 6 -0.00 -0.14 -0.08 0.00 0.01 0.01 0.00 -0.00 -0.05 6 6 -0.00 0.00 0.22 -0.00 0.00 0.01 -0.00 0.03 -0.00 7 6 0.00 0.14 -0.08 -0.00 -0.01 0.01 0.00 -0.00 0.05 8 6 0.00 -0.19 -0.09 -0.00 -0.01 0.00 0.00 -0.05 -0.05 9 1 -0.00 0.34 0.21 0.01 0.11 0.07 -0.01 0.21 0.10 10 1 -0.00 0.07 -0.03 -0.00 0.06 -0.04 0.00 0.25 -0.09 11 1 0.00 0.00 -0.44 0.00 0.00 -0.06 -0.00 0.03 -0.00 12 1 0.00 -0.07 -0.03 0.00 -0.06 -0.04 0.00 0.25 0.09 13 1 0.00 -0.34 0.21 -0.01 -0.11 0.07 -0.01 0.21 -0.10 14 6 0.00 -0.00 0.04 -0.02 0.00 -0.03 0.02 -0.05 0.01 15 6 0.03 -0.02 -0.01 -0.05 0.02 0.07 0.03 -0.04 -0.04 16 6 -0.00 0.00 -0.05 0.00 -0.00 -0.14 -0.02 0.02 -0.00 17 6 -0.03 0.02 -0.01 0.05 -0.02 0.07 0.03 -0.04 0.04 18 1 0.05 -0.06 0.08 -0.21 0.24 -0.24 -0.13 0.12 -0.11 19 1 0.11 -0.16 0.12 -0.06 0.03 0.03 -0.11 0.15 -0.10 20 1 0.00 0.00 0.26 -0.00 -0.00 0.13 -0.00 0.05 0.00 21 1 -0.00 0.00 0.09 -0.00 -0.00 0.70 0.00 0.00 0.00 22 1 -0.05 0.06 0.08 0.21 -0.24 -0.24 -0.13 0.12 0.11 23 1 -0.11 0.16 0.12 0.06 -0.03 0.03 -0.11 0.15 0.10 24 1 -0.03 0.04 -0.05 0.02 -0.04 -0.02 0.02 -0.06 0.33 25 1 -0.01 -0.09 0.10 0.17 -0.05 0.03 -0.30 0.13 -0.13 26 1 0.01 0.09 0.10 -0.17 0.05 0.03 -0.30 0.13 0.13 27 1 0.03 -0.04 -0.05 -0.02 0.04 -0.02 0.02 -0.06 -0.33 52 53 54 A" A' A" Frequencies -- 1483.0692 1488.1063 1491.0009 Red. masses -- 2.0122 1.0918 1.1169 Frc consts -- 2.6076 1.4244 1.4629 IR Inten -- 19.7827 4.3766 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 0.04 2 6 -0.00 -0.00 -0.05 0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.13 -0.00 -0.01 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.07 -0.07 0.00 0.01 -0.01 0.00 0.01 0.00 5 6 -0.00 0.15 0.04 0.00 0.00 0.01 0.00 -0.02 0.00 6 6 0.00 0.00 0.05 -0.00 -0.01 0.00 0.00 -0.00 -0.02 7 6 0.00 -0.15 0.04 0.00 0.00 -0.01 -0.00 0.02 0.00 8 6 0.00 0.07 -0.07 0.00 0.01 0.01 -0.00 -0.01 0.00 9 1 -0.00 0.04 -0.10 -0.00 -0.02 -0.01 0.01 -0.05 -0.02 10 1 0.00 0.38 -0.28 0.00 -0.03 0.01 -0.00 -0.04 0.04 11 1 -0.00 0.00 -0.47 -0.00 -0.01 -0.00 -0.00 -0.00 0.09 12 1 -0.00 -0.38 -0.28 0.00 -0.03 -0.01 0.00 0.04 0.04 13 1 0.00 -0.04 -0.10 -0.00 -0.02 0.01 -0.01 0.05 -0.02 14 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.04 15 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.08 -0.00 0.00 -0.00 -0.00 17 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.03 0.01 -0.04 18 1 -0.03 0.08 0.19 -0.00 -0.03 -0.12 -0.08 0.17 0.32 19 1 -0.15 -0.12 0.07 0.12 0.04 -0.03 -0.27 -0.20 0.12 20 1 -0.00 -0.00 0.02 0.31 0.59 0.00 0.00 0.00 -0.02 21 1 0.00 -0.00 0.00 -0.53 0.42 0.00 -0.00 0.00 0.04 22 1 0.03 -0.08 0.19 -0.00 -0.03 0.12 0.08 -0.17 0.32 23 1 0.15 0.12 0.07 0.12 0.04 0.03 0.27 0.20 0.12 24 1 -0.02 0.03 0.06 0.00 0.00 0.07 0.09 -0.10 -0.29 25 1 -0.05 -0.10 0.07 -0.03 -0.06 0.03 0.20 0.24 -0.11 26 1 0.05 0.10 0.07 -0.03 -0.06 -0.03 -0.20 -0.24 -0.11 27 1 0.02 -0.03 0.06 0.00 0.00 -0.07 -0.09 0.10 -0.29 55 56 57 A" A' A' Frequencies -- 1495.7881 1502.0789 1508.2027 Red. masses -- 1.2446 1.3106 1.1336 Frc consts -- 1.6407 1.7422 1.5192 IR Inten -- 35.6222 21.3293 2.3691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 0.02 0.02 0.04 0.00 -0.01 -0.02 2 6 0.00 0.00 0.05 0.02 0.01 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.06 -0.00 -0.07 -0.00 -0.00 0.03 -0.00 4 6 -0.00 0.02 0.02 0.00 0.05 -0.04 0.00 -0.02 0.02 5 6 -0.00 -0.03 -0.01 0.00 0.03 0.04 -0.00 -0.02 -0.02 6 6 -0.00 -0.00 0.00 0.00 -0.04 0.00 0.00 0.02 -0.00 7 6 0.00 0.03 -0.01 0.00 0.03 -0.04 -0.00 -0.02 0.02 8 6 0.00 -0.02 0.02 0.00 0.05 0.04 0.00 -0.02 -0.02 9 1 -0.01 0.06 0.07 -0.01 -0.20 -0.09 0.00 0.10 0.04 10 1 -0.00 -0.07 0.05 0.00 -0.20 0.08 -0.00 0.09 -0.04 11 1 0.00 -0.00 0.07 -0.00 -0.04 -0.00 0.00 0.02 0.00 12 1 0.00 0.07 0.05 0.00 -0.20 -0.08 -0.00 0.09 0.04 13 1 0.01 -0.06 0.07 -0.01 -0.20 0.09 0.00 0.10 -0.04 14 6 0.02 0.02 -0.06 0.02 0.02 -0.04 0.00 -0.01 0.02 15 6 -0.02 -0.00 -0.02 0.02 0.00 0.02 0.03 0.01 0.05 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.00 17 6 0.02 0.00 -0.02 0.02 0.00 -0.02 0.03 0.01 -0.05 18 1 -0.07 0.13 0.28 -0.05 0.09 0.18 -0.08 0.18 0.41 19 1 -0.30 -0.13 0.08 -0.15 -0.11 0.07 -0.35 -0.24 0.14 20 1 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.10 0.16 0.00 21 1 0.00 -0.00 -0.01 0.04 -0.03 0.00 -0.16 0.13 -0.00 22 1 0.07 -0.13 0.28 -0.05 0.09 -0.18 -0.08 0.18 -0.41 23 1 0.30 0.13 0.08 -0.15 -0.11 -0.07 -0.35 -0.24 -0.14 24 1 -0.07 0.08 0.35 -0.08 0.09 0.39 0.01 -0.01 -0.10 25 1 -0.22 -0.25 0.09 -0.25 -0.26 0.11 0.07 0.07 -0.02 26 1 0.22 0.25 0.09 -0.25 -0.26 -0.11 0.07 0.07 0.02 27 1 0.07 -0.08 0.35 -0.08 0.09 -0.39 0.01 -0.01 0.10 58 59 60 A' A" A' Frequencies -- 1551.7484 1590.4673 1632.6332 Red. masses -- 1.7112 3.5896 4.9178 Frc consts -- 2.4277 5.3499 7.7232 IR Inten -- 66.4894 0.1887 243.8832 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.00 0.01 0.00 0.01 -0.00 0.01 2 6 0.01 -0.11 -0.00 0.00 -0.00 0.03 0.00 -0.01 -0.00 3 6 -0.00 0.13 0.00 0.00 0.00 -0.15 -0.00 0.15 -0.00 4 6 0.00 -0.03 0.05 0.00 -0.11 0.12 0.00 -0.27 0.05 5 6 0.00 -0.07 -0.06 -0.00 0.00 -0.17 0.00 0.28 0.06 6 6 -0.00 0.05 -0.00 0.00 0.00 0.32 0.00 -0.14 0.00 7 6 0.00 -0.07 0.06 0.00 -0.00 -0.17 0.00 0.28 -0.06 8 6 0.00 -0.03 -0.05 -0.00 0.11 0.12 0.00 -0.27 -0.05 9 1 -0.01 0.30 0.13 0.00 -0.34 -0.13 -0.00 0.27 0.26 10 1 0.00 0.24 -0.12 0.00 -0.15 -0.11 -0.00 -0.28 0.28 11 1 -0.00 0.06 0.00 -0.00 0.00 -0.63 -0.00 -0.16 -0.00 12 1 0.00 0.24 0.12 -0.00 0.15 -0.11 -0.00 -0.28 -0.28 13 1 -0.01 0.30 -0.13 -0.00 0.34 -0.13 -0.00 0.27 -0.26 14 6 0.02 0.03 -0.05 -0.00 -0.01 0.00 0.01 -0.00 -0.01 15 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 18 1 0.03 -0.04 -0.02 -0.00 0.01 0.01 0.01 -0.01 0.01 19 1 0.07 -0.02 0.01 -0.01 -0.00 0.00 0.02 -0.02 0.01 20 1 -0.02 -0.05 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.00 21 1 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 22 1 0.03 -0.04 0.02 0.00 -0.01 0.01 0.01 -0.01 -0.01 23 1 0.07 -0.02 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.01 24 1 -0.10 0.12 0.28 0.02 -0.02 -0.04 -0.03 0.03 0.06 25 1 -0.17 -0.34 0.18 0.03 0.08 -0.05 -0.04 -0.07 0.03 26 1 -0.17 -0.34 -0.18 -0.03 -0.08 -0.05 -0.04 -0.07 -0.03 27 1 -0.10 0.12 -0.28 -0.02 0.02 -0.04 -0.03 0.03 -0.06 61 62 63 A" A' A' Frequencies -- 3023.0274 3027.0922 3034.9288 Red. masses -- 1.0708 1.0679 1.0676 Frc consts -- 5.7653 5.7653 5.7938 IR Inten -- 0.2734 6.2299 4.4324 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.01 -0.00 -0.00 -0.03 -0.03 -0.01 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -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 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 -0.04 -0.03 0.01 -0.01 -0.00 0.00 -0.03 -0.03 0.01 15 6 0.01 0.01 0.00 0.02 0.01 0.00 0.02 0.01 0.01 16 6 0.00 0.00 -0.00 -0.02 -0.06 -0.00 -0.01 0.02 0.00 17 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.02 0.01 -0.01 18 1 0.14 0.13 -0.02 -0.21 -0.19 0.02 -0.24 -0.21 0.03 19 1 -0.00 -0.02 -0.02 0.01 0.02 0.02 0.01 0.08 0.10 20 1 0.00 -0.00 0.00 -0.32 0.13 0.00 0.27 -0.12 -0.00 21 1 -0.00 -0.00 0.00 0.56 0.62 -0.00 -0.16 -0.17 0.00 22 1 -0.14 -0.13 -0.02 -0.21 -0.19 -0.02 -0.24 -0.21 -0.03 23 1 0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 0.08 -0.10 24 1 0.48 0.46 0.02 0.07 0.07 0.00 0.39 0.38 0.02 25 1 0.00 -0.07 -0.10 0.00 -0.01 -0.01 0.00 -0.06 -0.08 26 1 -0.00 0.07 -0.10 0.00 -0.01 0.01 0.00 -0.06 0.08 27 1 -0.48 -0.46 0.02 0.07 0.07 -0.00 0.39 0.38 -0.02 64 65 66 A" A' A' Frequencies -- 3041.6386 3044.4240 3073.2234 Red. masses -- 1.0636 1.0650 1.0959 Frc consts -- 5.7974 5.8156 6.0983 IR Inten -- 9.1396 8.3696 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 -0.01 -0.00 -0.00 -0.00 14 6 0.01 0.01 -0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 15 6 0.04 0.02 0.03 -0.03 -0.01 -0.02 -0.01 0.00 -0.02 16 6 0.00 0.00 -0.00 0.02 -0.02 0.00 -0.08 0.00 0.00 17 6 -0.04 -0.02 0.03 -0.03 -0.01 0.02 -0.01 0.00 0.02 18 1 0.45 0.40 -0.05 0.32 0.28 -0.03 0.09 0.08 -0.01 19 1 -0.01 -0.19 -0.25 -0.01 -0.17 -0.23 -0.00 -0.14 -0.20 20 1 0.00 -0.00 0.01 -0.30 0.14 -0.00 0.74 -0.35 -0.00 21 1 -0.00 -0.00 -0.00 0.06 0.06 0.00 0.27 0.32 0.00 22 1 -0.45 -0.40 -0.05 0.32 0.28 0.03 0.09 0.08 0.01 23 1 0.01 0.19 -0.25 -0.01 -0.17 0.23 -0.00 -0.14 0.20 24 1 -0.13 -0.12 -0.01 0.29 0.27 0.02 -0.01 -0.01 -0.00 25 1 -0.00 0.03 0.05 0.00 -0.06 -0.09 0.00 -0.01 -0.01 26 1 0.00 -0.03 0.05 0.00 -0.06 0.09 0.00 -0.01 0.01 27 1 0.13 0.12 -0.01 0.29 0.27 -0.02 -0.01 -0.01 0.00 67 68 69 A" A' A' Frequencies -- 3093.6374 3095.7937 3150.5994 Red. masses -- 1.1006 1.1033 1.0926 Frc consts -- 6.2064 6.2299 6.3900 IR Inten -- 3.9482 13.1897 2.2712 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 -0.04 0.05 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.09 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 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 0.01 -0.02 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.09 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.05 15 6 0.02 0.05 -0.04 -0.02 -0.05 0.04 -0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 17 6 -0.02 -0.05 -0.04 -0.02 -0.05 -0.04 -0.00 -0.00 0.00 18 1 0.23 0.19 -0.03 0.25 0.22 -0.04 0.02 0.02 -0.00 19 1 0.00 0.36 0.52 0.00 0.33 0.48 0.00 -0.01 -0.01 20 1 -0.00 0.00 -0.00 0.11 -0.05 -0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.15 0.17 0.00 0.00 0.00 -0.00 22 1 -0.23 -0.19 -0.03 0.25 0.22 0.04 0.02 0.02 0.00 23 1 -0.00 -0.36 0.52 0.00 0.33 -0.48 0.00 -0.01 0.01 24 1 -0.05 -0.04 -0.00 0.06 0.05 0.00 0.10 0.09 -0.00 25 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.07 0.37 0.57 26 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.07 0.37 -0.57 27 1 0.05 0.04 -0.00 0.06 0.05 -0.00 0.10 0.09 0.00 70 71 72 A" A' A" Frequencies -- 3150.6068 3184.6318 3198.3837 Red. masses -- 1.0909 1.0896 1.0914 Frc consts -- 6.3801 6.5109 6.5780 IR Inten -- 9.9288 0.0692 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.03 -0.05 6 6 0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.03 -0.05 8 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 9 1 0.00 0.04 -0.08 -0.00 -0.03 0.05 0.00 0.06 -0.11 10 1 -0.00 0.01 0.01 0.00 -0.18 -0.31 -0.00 0.35 0.60 11 1 -0.00 0.00 0.00 -0.00 0.86 0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.01 0.01 0.00 -0.18 0.31 0.00 -0.35 0.60 13 1 -0.00 -0.04 -0.08 -0.00 -0.03 -0.05 -0.00 -0.06 -0.11 14 6 -0.00 -0.04 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 0.01 0.01 -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 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.09 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.07 0.37 0.57 -0.00 0.01 0.01 0.00 -0.02 -0.03 26 1 0.07 -0.37 0.57 -0.00 0.01 -0.01 -0.00 0.02 -0.03 27 1 -0.09 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A' A" A' Frequencies -- 3202.8188 3229.2233 3230.1394 Red. masses -- 1.0952 1.0903 1.0922 Frc consts -- 6.6193 6.6989 6.7143 IR Inten -- 0.0598 0.1133 0.6059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.01 -0.00 -0.03 -0.05 0.00 0.03 0.05 5 6 0.00 -0.02 0.05 -0.00 0.01 -0.01 0.00 -0.01 0.01 6 6 0.00 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.02 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 6 -0.00 -0.00 0.01 0.00 0.03 -0.05 0.00 0.03 -0.05 9 1 0.00 0.07 -0.13 -0.00 -0.34 0.60 -0.00 -0.33 0.59 10 1 -0.00 0.29 0.51 -0.00 0.07 0.11 -0.00 0.08 0.13 11 1 -0.00 0.51 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.00 12 1 -0.00 0.29 -0.51 0.00 -0.07 0.11 -0.00 0.08 -0.13 13 1 0.00 0.07 0.13 0.00 0.34 0.60 -0.00 -0.33 -0.59 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -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 1 -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 0.01 0.01 -0.00 0.01 0.01 -0.00 25 1 0.00 -0.02 -0.03 -0.01 0.05 0.08 -0.01 0.05 0.08 26 1 0.00 -0.02 0.03 0.01 -0.05 0.08 -0.01 0.05 -0.08 27 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 159.11738 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 818.183569 3190.671871 3729.198512 X -0.213659 0.000000 0.976908 Y 0.976908 -0.000000 0.213659 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10586 0.02715 0.02323 Rotational constants (GHZ): 2.20579 0.56563 0.48395 Zero-point vibrational energy 628264.2 (Joules/Mol) 150.15874 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.61 71.83 198.04 222.81 380.36 (Kelvin) 408.23 541.66 551.45 599.42 618.00 651.76 733.16 775.32 894.64 942.86 988.87 1066.27 1124.52 1152.56 1179.99 1198.40 1239.48 1265.85 1344.04 1347.73 1403.73 1425.42 1445.44 1456.32 1471.21 1495.95 1500.24 1522.94 1568.56 1596.22 1604.98 1624.07 1731.47 1765.64 1774.22 1801.78 1810.23 1833.05 1872.72 1885.96 1927.48 1960.17 1978.87 1996.22 2001.57 2071.87 2133.81 2141.05 2145.22 2152.11 2161.16 2169.97 2232.62 2288.33 2349.00 4349.46 4355.31 4366.59 4376.24 4380.25 4421.68 4451.05 4454.16 4533.01 4533.02 4581.97 4601.76 4608.14 4646.13 4647.45 Zero-point correction= 0.239293 (Hartree/Particle) Thermal correction to Energy= 0.249569 Thermal correction to Enthalpy= 0.250513 Thermal correction to Gibbs Free Energy= 0.201931 Sum of electronic and zero-point Energies= -465.947510 Sum of electronic and thermal Energies= -465.937234 Sum of electronic and thermal Enthalpies= -465.936290 Sum of electronic and thermal Free Energies= -465.984872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 156.607 41.460 102.248 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.103 Rotational 0.889 2.981 30.655 Vibrational 154.829 35.499 30.491 Vibration 1 0.593 1.986 7.113 Vibration 2 0.595 1.978 4.820 Vibration 3 0.614 1.916 2.836 Vibration 4 0.620 1.897 2.612 Vibration 5 0.671 1.738 1.633 Vibration 6 0.682 1.704 1.511 Vibration 7 0.747 1.520 1.053 Vibration 8 0.752 1.506 1.026 Vibration 9 0.780 1.434 0.904 Vibration 10 0.791 1.406 0.860 Vibration 11 0.812 1.354 0.787 Vibration 12 0.865 1.229 0.635 Vibration 13 0.894 1.164 0.568 Q Log10(Q) Ln(Q) Total Bot 0.131250D-92 -92.881900 -213.868478 Total V=0 0.153189D+18 17.185227 39.570447 Vib (Bot) 0.148953-106 -106.826950 -245.978143 Vib (Bot) 1 0.131846D+02 1.120068 2.579052 Vib (Bot) 2 0.414093D+01 0.617098 1.420920 Vib (Bot) 3 0.147815D+01 0.169719 0.390793 Vib (Bot) 4 0.130753D+01 0.116451 0.268138 Vib (Bot) 5 0.733124D+00 -0.134823 -0.310441 Vib (Bot) 6 0.676279D+00 -0.169874 -0.391149 Vib (Bot) 7 0.481440D+00 -0.317458 -0.730974 Vib (Bot) 8 0.470647D+00 -0.327304 -0.753646 Vib (Bot) 9 0.422551D+00 -0.374121 -0.861445 Vib (Bot) 10 0.405800D+00 -0.391688 -0.901896 Vib (Bot) 11 0.377638D+00 -0.422925 -0.973820 Vib (Bot) 12 0.319784D+00 -0.495144 -1.140111 Vib (Bot) 13 0.294322D+00 -0.531177 -1.223080 Vib (V=0) 0.173851D+04 3.240177 7.460782 Vib (V=0) 1 0.136941D+02 1.136534 2.616966 Vib (V=0) 2 0.467101D+01 0.669411 1.541375 Vib (V=0) 3 0.206043D+01 0.313957 0.722913 Vib (V=0) 4 0.189987D+01 0.278723 0.641784 Vib (V=0) 5 0.138740D+01 0.142200 0.327428 Vib (V=0) 6 0.134104D+01 0.127443 0.293448 Vib (V=0) 7 0.119411D+01 0.077043 0.177399 Vib (V=0) 8 0.118667D+01 0.074328 0.171147 Vib (V=0) 9 0.115464D+01 0.062445 0.143786 Vib (V=0) 10 0.114395D+01 0.058408 0.134488 Vib (V=0) 11 0.112659D+01 0.051764 0.119192 Vib (V=0) 12 0.109352D+01 0.038825 0.089398 Vib (V=0) 13 0.108019D+01 0.033502 0.077141 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.788915D+08 7.897030 18.183584 Rotational 0.111691D+07 6.048020 13.926080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000147 -0.000012466 0.000006866 2 6 -0.000001183 0.000002162 -0.000000903 3 6 -0.000001690 0.000015455 -0.000001969 4 6 -0.000003487 -0.000006093 -0.000000101 5 6 -0.000001746 -0.000000428 -0.000001703 6 6 0.000001956 0.000003902 0.000001082 7 6 -0.000002270 -0.000000384 -0.000000912 8 6 -0.000001765 -0.000006236 -0.000002701 9 1 -0.000004910 -0.000000824 -0.000000422 10 1 -0.000000322 -0.000000155 -0.000000197 11 1 -0.000000326 -0.000001372 -0.000000141 12 1 -0.000000315 -0.000000156 -0.000000207 13 1 -0.000002351 -0.000001036 -0.000004285 14 6 0.000005737 -0.000012930 -0.000001571 15 6 0.000003811 0.000001696 -0.000003268 16 6 -0.000005231 -0.000003186 -0.000003290 17 6 -0.000001427 0.000002131 0.000004638 18 1 0.000007597 0.000005269 0.000000276 19 1 -0.000002269 0.000001579 0.000004826 20 1 0.000005135 -0.000001469 0.000003482 21 1 -0.000003661 -0.000001118 -0.000002364 22 1 0.000003492 0.000005609 0.000006472 23 1 0.000003627 0.000001090 -0.000004074 24 1 0.000000475 0.000002942 0.000000254 25 1 -0.000003182 0.000001823 0.000005159 26 1 0.000003588 0.000001261 -0.000005059 27 1 0.000000568 0.000002934 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015455 RMS 0.000004063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019712 RMS 0.000003642 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 --- 0.00048 0.00312 0.00338 0.00461 0.01059 Eigenvalues --- 0.01468 0.01513 0.01581 0.01753 0.02262 Eigenvalues --- 0.02263 0.02400 0.02728 0.02770 0.02949 Eigenvalues --- 0.03114 0.03691 0.03739 0.03858 0.03890 Eigenvalues --- 0.03945 0.04819 0.04912 0.05546 0.05754 Eigenvalues --- 0.06281 0.06454 0.07015 0.07151 0.07552 Eigenvalues --- 0.07597 0.07954 0.10037 0.10822 0.11242 Eigenvalues --- 0.11846 0.12061 0.12629 0.12994 0.15382 Eigenvalues --- 0.17178 0.17650 0.19364 0.19571 0.20489 Eigenvalues --- 0.20764 0.21733 0.24290 0.24613 0.25571 Eigenvalues --- 0.27455 0.28244 0.29961 0.32615 0.32653 Eigenvalues --- 0.32895 0.32900 0.33085 0.33586 0.33844 Eigenvalues --- 0.33888 0.34163 0.34567 0.35159 0.35926 Eigenvalues --- 0.35933 0.36129 0.36203 0.36857 0.39514 Eigenvalues --- 0.43883 0.44572 0.48888 0.51333 0.57119 Angle between quadratic step and forces= 68.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00109317 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.85D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80364 -0.00001 0.00000 -0.00007 -0.00007 2.80357 R2 2.96220 0.00000 0.00000 0.00013 0.00013 2.96233 R3 2.05011 0.00001 0.00000 0.00002 0.00002 2.05013 R4 2.06994 -0.00000 0.00000 -0.00005 -0.00005 2.06989 R5 2.67942 -0.00002 0.00000 -0.00002 -0.00002 2.67940 R6 2.80364 -0.00001 0.00000 -0.00007 -0.00007 2.80357 R7 2.69499 -0.00001 0.00000 -0.00003 -0.00003 2.69496 R8 2.69499 -0.00001 0.00000 -0.00003 -0.00003 2.69496 R9 2.60191 -0.00000 0.00000 0.00000 0.00000 2.60191 R10 2.03967 0.00000 0.00000 0.00001 0.00001 2.03968 R11 2.64042 0.00000 0.00000 0.00001 0.00001 2.64042 R12 2.04500 -0.00000 0.00000 -0.00000 -0.00000 2.04500 R13 2.64042 0.00000 0.00000 0.00001 0.00001 2.64042 R14 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R15 2.60191 -0.00000 0.00000 0.00000 0.00000 2.60191 R16 2.04500 -0.00000 0.00000 -0.00000 -0.00000 2.04500 R17 2.03967 0.00000 0.00000 0.00001 0.00001 2.03968 R18 2.96220 0.00000 0.00000 0.00013 0.00013 2.96233 R19 2.06994 -0.00000 0.00000 -0.00005 -0.00005 2.06989 R20 2.05011 0.00001 0.00000 0.00002 0.00002 2.05013 R21 2.88255 -0.00000 0.00000 0.00000 0.00000 2.88256 R22 2.06655 0.00001 0.00000 0.00002 0.00002 2.06657 R23 2.06160 -0.00000 0.00000 -0.00001 -0.00001 2.06159 R24 2.88255 -0.00000 0.00000 0.00000 0.00000 2.88256 R25 2.06554 -0.00000 0.00000 -0.00001 -0.00001 2.06553 R26 2.06841 0.00000 0.00000 0.00001 0.00001 2.06842 R27 2.06655 0.00001 0.00000 0.00002 0.00002 2.06657 R28 2.06160 -0.00000 0.00000 -0.00001 -0.00001 2.06159 A1 1.90424 -0.00001 0.00000 -0.00039 -0.00039 1.90386 A2 1.99294 0.00001 0.00000 0.00010 0.00010 1.99304 A3 1.88618 0.00000 0.00000 0.00023 0.00023 1.88640 A4 1.92028 -0.00000 0.00000 -0.00005 -0.00005 1.92024 A5 1.87460 0.00001 0.00000 0.00002 0.00002 1.87462 A6 1.88164 -0.00000 0.00000 0.00010 0.00010 1.88174 A7 2.15598 -0.00000 0.00000 -0.00001 -0.00001 2.15597 A8 1.96806 0.00001 0.00000 -0.00003 -0.00003 1.96803 A9 2.15598 -0.00000 0.00000 -0.00001 -0.00001 2.15597 A10 2.11598 -0.00000 0.00000 -0.00002 -0.00002 2.11596 A11 2.11598 -0.00000 0.00000 -0.00002 -0.00002 2.11596 A12 2.05123 0.00001 0.00000 0.00005 0.00005 2.05127 A13 2.11222 -0.00000 0.00000 -0.00002 -0.00002 2.11219 A14 2.10100 -0.00000 0.00000 -0.00001 -0.00001 2.10098 A15 2.06997 0.00000 0.00000 0.00004 0.00004 2.07001 A16 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A17 2.09573 0.00000 0.00000 0.00001 0.00001 2.09573 A18 2.09531 0.00000 0.00000 -0.00000 -0.00000 2.09531 A19 2.10640 0.00000 0.00000 0.00001 0.00001 2.10640 A20 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A21 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A22 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A23 2.09531 0.00000 0.00000 -0.00000 -0.00000 2.09531 A24 2.09573 0.00000 0.00000 0.00001 0.00001 2.09573 A25 2.11222 -0.00000 0.00000 -0.00002 -0.00002 2.11219 A26 2.10100 -0.00000 0.00000 -0.00001 -0.00001 2.10098 A27 2.06997 0.00000 0.00000 0.00004 0.00004 2.07001 A28 1.90424 -0.00001 0.00000 -0.00039 -0.00039 1.90386 A29 1.88618 0.00000 0.00000 0.00023 0.00023 1.88640 A30 1.99294 0.00001 0.00000 0.00010 0.00010 1.99304 A31 1.87460 0.00001 0.00000 0.00002 0.00002 1.87462 A32 1.92028 -0.00000 0.00000 -0.00005 -0.00005 1.92024 A33 1.88164 -0.00000 0.00000 0.00010 0.00010 1.88174 A34 1.94176 0.00000 0.00000 -0.00003 -0.00003 1.94173 A35 1.89865 -0.00000 0.00000 -0.00001 -0.00001 1.89865 A36 1.87344 0.00000 0.00000 -0.00001 -0.00001 1.87343 A37 1.93129 0.00000 0.00000 0.00006 0.00006 1.93135 A38 1.94748 -0.00000 0.00000 -0.00002 -0.00002 1.94746 A39 1.86846 0.00000 0.00000 0.00001 0.00001 1.86847 A40 1.94457 -0.00000 0.00000 0.00006 0.00006 1.94463 A41 1.91303 -0.00000 0.00000 -0.00005 -0.00005 1.91298 A42 1.91534 0.00000 0.00000 0.00001 0.00001 1.91536 A43 1.91303 -0.00000 0.00000 -0.00005 -0.00005 1.91298 A44 1.91534 0.00000 0.00000 0.00001 0.00001 1.91536 A45 1.86065 0.00000 0.00000 0.00001 0.00001 1.86066 A46 1.94176 0.00000 0.00000 -0.00003 -0.00003 1.94173 A47 1.89865 -0.00000 0.00000 -0.00001 -0.00001 1.89865 A48 1.87344 0.00000 0.00000 -0.00001 -0.00001 1.87343 A49 1.93129 0.00000 0.00000 0.00006 0.00006 1.93135 A50 1.94748 -0.00000 0.00000 -0.00002 -0.00002 1.94746 A51 1.86846 0.00000 0.00000 0.00001 0.00001 1.86847 D1 -2.00092 0.00001 0.00000 0.00154 0.00154 -1.99938 D2 1.05782 0.00001 0.00000 0.00086 0.00086 1.05868 D3 0.15563 0.00000 0.00000 0.00125 0.00125 0.15688 D4 -3.06881 -0.00000 0.00000 0.00058 0.00058 -3.06824 D5 2.24914 0.00000 0.00000 0.00160 0.00160 2.25074 D6 -0.97530 0.00000 0.00000 0.00092 0.00092 -0.97438 D7 -0.97089 -0.00000 0.00000 -0.00023 -0.00023 -0.97112 D8 1.16096 0.00000 0.00000 -0.00018 -0.00018 1.16079 D9 -3.10612 0.00000 0.00000 -0.00017 -0.00017 -3.10629 D10 3.11324 -0.00000 0.00000 -0.00005 -0.00005 3.11319 D11 -1.03810 0.00000 0.00000 0.00000 0.00000 -1.03809 D12 0.97801 0.00000 0.00000 0.00001 0.00001 0.97802 D13 1.06959 -0.00000 0.00000 -0.00015 -0.00015 1.06944 D14 -3.08174 0.00000 0.00000 -0.00010 -0.00010 -3.08184 D15 -1.06563 0.00000 0.00000 -0.00010 -0.00010 -1.06573 D16 -0.04641 -0.00000 0.00000 -0.00032 -0.00032 -0.04673 D17 3.09633 -0.00000 0.00000 -0.00043 -0.00043 3.09590 D18 -3.09633 0.00000 0.00000 0.00043 0.00043 -3.09590 D19 0.04641 0.00000 0.00000 0.00032 0.00032 0.04673 D20 -1.05782 -0.00001 0.00000 -0.00086 -0.00086 -1.05868 D21 0.97530 -0.00000 0.00000 -0.00092 -0.00092 0.97438 D22 3.06881 0.00000 0.00000 -0.00058 -0.00058 3.06824 D23 2.00092 -0.00001 0.00000 -0.00154 -0.00154 1.99938 D24 -2.24914 -0.00000 0.00000 -0.00160 -0.00160 -2.25074 D25 -0.15563 -0.00000 0.00000 -0.00125 -0.00125 -0.15688 D26 3.13470 -0.00000 0.00000 -0.00034 -0.00034 3.13436 D27 -0.00922 -0.00000 0.00000 -0.00028 -0.00028 -0.00949 D28 -0.00800 -0.00000 0.00000 -0.00023 -0.00023 -0.00823 D29 3.13127 -0.00000 0.00000 -0.00017 -0.00017 3.13109 D30 -3.13470 0.00000 0.00000 0.00034 0.00034 -3.13436 D31 0.00922 0.00000 0.00000 0.00028 0.00028 0.00949 D32 0.00800 0.00000 0.00000 0.00023 0.00023 0.00823 D33 -3.13127 0.00000 0.00000 0.00017 0.00017 -3.13109 D34 0.00393 0.00000 0.00000 0.00007 0.00007 0.00400 D35 3.14142 0.00000 0.00000 0.00007 0.00007 3.14149 D36 -3.13538 -0.00000 0.00000 0.00001 0.00001 -3.13537 D37 0.00210 -0.00000 0.00000 0.00002 0.00002 0.00212 D38 0.00045 0.00000 0.00000 0.00010 0.00010 0.00055 D39 3.13739 0.00000 0.00000 0.00002 0.00002 3.13741 D40 -3.13704 0.00000 0.00000 0.00010 0.00010 -3.13694 D41 -0.00010 -0.00000 0.00000 0.00002 0.00002 -0.00008 D42 -0.00045 -0.00000 0.00000 -0.00010 -0.00010 -0.00055 D43 3.13704 -0.00000 0.00000 -0.00010 -0.00010 3.13694 D44 -3.13739 -0.00000 0.00000 -0.00002 -0.00002 -3.13741 D45 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D46 -0.00393 -0.00000 0.00000 -0.00007 -0.00007 -0.00400 D47 3.13538 0.00000 0.00000 -0.00001 -0.00001 3.13537 D48 -3.14142 -0.00000 0.00000 -0.00007 -0.00007 -3.14149 D49 -0.00210 0.00000 0.00000 -0.00002 -0.00002 -0.00212 D50 0.97089 0.00000 0.00000 0.00023 0.00023 0.97112 D51 -1.16096 -0.00000 0.00000 0.00018 0.00018 -1.16079 D52 3.10612 -0.00000 0.00000 0.00017 0.00017 3.10629 D53 -1.06959 0.00000 0.00000 0.00015 0.00015 -1.06944 D54 3.08174 -0.00000 0.00000 0.00010 0.00010 3.08184 D55 1.06563 -0.00000 0.00000 0.00010 0.00010 1.06573 D56 -3.11324 0.00000 0.00000 0.00005 0.00005 -3.11319 D57 1.03810 -0.00000 0.00000 -0.00000 -0.00000 1.03809 D58 -0.97801 -0.00000 0.00000 -0.00001 -0.00001 -0.97802 D59 -0.92670 -0.00000 0.00000 0.00009 0.00009 -0.92661 D60 -3.04716 0.00000 0.00000 0.00015 0.00015 -3.04701 D61 1.19825 0.00000 0.00000 0.00016 0.00016 1.19841 D62 1.18613 -0.00000 0.00000 0.00010 0.00010 1.18624 D63 -0.93432 0.00000 0.00000 0.00016 0.00016 -0.93416 D64 -2.97210 0.00000 0.00000 0.00017 0.00017 -2.97193 D65 -3.01854 -0.00000 0.00000 0.00014 0.00014 -3.01839 D66 1.14420 0.00000 0.00000 0.00020 0.00020 1.14440 D67 -0.89358 -0.00000 0.00000 0.00021 0.00021 -0.89337 D68 0.92670 0.00000 0.00000 -0.00009 -0.00009 0.92661 D69 -1.18613 0.00000 0.00000 -0.00010 -0.00010 -1.18624 D70 3.01854 0.00000 0.00000 -0.00014 -0.00014 3.01839 D71 3.04716 -0.00000 0.00000 -0.00015 -0.00015 3.04701 D72 0.93432 -0.00000 0.00000 -0.00016 -0.00016 0.93416 D73 -1.14420 -0.00000 0.00000 -0.00020 -0.00020 -1.14440 D74 -1.19825 -0.00000 0.00000 -0.00016 -0.00016 -1.19841 D75 2.97210 -0.00000 0.00000 -0.00017 -0.00017 2.97193 D76 0.89358 0.00000 0.00000 -0.00021 -0.00021 0.89337 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004110 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-3.597279D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5676 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4179 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4836 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4261 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4261 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0794 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0822 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3973 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3769 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0822 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0794 -DE/DX = 0.0 ! ! R18 R(14,15) 1.5676 -DE/DX = 0.0 ! ! R19 R(14,24) 1.0953 -DE/DX = 0.0 ! ! R20 R(14,25) 1.0849 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5254 -DE/DX = 0.0 ! ! R22 R(15,22) 1.0936 -DE/DX = 0.0 ! ! R23 R(15,23) 1.0909 -DE/DX = 0.0 ! ! R24 R(16,17) 1.5254 -DE/DX = 0.0 ! ! R25 R(16,20) 1.093 -DE/DX = 0.0 ! ! R26 R(16,21) 1.0946 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0909 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.083 -DE/DX = 0.0 ! ! A2 A(2,1,26) 114.1929 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.0829 -DE/DX = 0.0 ! ! A4 A(17,1,26) 110.0215 -DE/DX = 0.0 ! ! A5 A(17,1,27) 107.4079 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.8157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5279 -DE/DX = 0.0 ! ! A8 A(1,2,14) 112.7598 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.5279 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2353 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.2353 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.5293 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0198 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3774 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6027 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8707 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0766 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0523 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.688 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.6557 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.6557 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8707 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0523 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0766 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0198 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3774 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.6027 -DE/DX = 0.0 ! ! A28 A(2,14,15) 109.083 -DE/DX = 0.0 ! ! A29 A(2,14,24) 108.0829 -DE/DX = 0.0 ! ! A30 A(2,14,25) 114.1929 -DE/DX = 0.0 ! ! A31 A(15,14,24) 107.4079 -DE/DX = 0.0 ! ! A32 A(15,14,25) 110.0215 -DE/DX = 0.0 ! ! A33 A(24,14,25) 107.8157 -DE/DX = 0.0 ! ! A34 A(14,15,16) 111.2532 -DE/DX = 0.0 ! ! A35 A(14,15,22) 108.7844 -DE/DX = 0.0 ! ! A36 A(14,15,23) 107.3394 -DE/DX = 0.0 ! ! A37 A(16,15,22) 110.6582 -DE/DX = 0.0 ! ! A38 A(16,15,23) 111.5813 -DE/DX = 0.0 ! ! A39 A(22,15,23) 107.0555 -DE/DX = 0.0 ! ! A40 A(15,16,17) 111.419 -DE/DX = 0.0 ! ! A41 A(15,16,20) 109.6055 -DE/DX = 0.0 ! ! A42 A(15,16,21) 109.742 -DE/DX = 0.0 ! ! A43 A(17,16,20) 109.6055 -DE/DX = 0.0 ! ! A44 A(17,16,21) 109.742 -DE/DX = 0.0 ! ! A45 A(20,16,21) 106.608 -DE/DX = 0.0 ! ! A46 A(1,17,16) 111.2532 -DE/DX = 0.0 ! ! A47 A(1,17,18) 108.7844 -DE/DX = 0.0 ! ! A48 A(1,17,19) 107.3394 -DE/DX = 0.0 ! ! A49 A(16,17,18) 110.6582 -DE/DX = 0.0 ! ! A50 A(16,17,19) 111.5813 -DE/DX = 0.0 ! ! A51 A(18,17,19) 107.0555 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -114.5562 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) 60.6582 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 8.9886 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -175.7971 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 128.9581 -DE/DX = 0.0 ! ! D6 D(27,1,2,14) -55.8276 -DE/DX = 0.0 ! ! D7 D(2,1,17,16) -55.6409 -DE/DX = 0.0 ! ! D8 D(2,1,17,18) 66.5081 -DE/DX = 0.0 ! ! D9 D(2,1,17,19) -177.9772 -DE/DX = 0.0 ! ! D10 D(26,1,17,16) 178.3725 -DE/DX = 0.0 ! ! D11 D(26,1,17,18) -59.4784 -DE/DX = 0.0 ! ! D12 D(26,1,17,19) 56.0362 -DE/DX = 0.0 ! ! D13 D(27,1,17,16) 61.2743 -DE/DX = 0.0 ! ! D14 D(27,1,17,18) -176.5766 -DE/DX = 0.0 ! ! D15 D(27,1,17,19) -61.062 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -2.6775 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 177.3822 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -177.3822 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 2.6775 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -60.6582 -DE/DX = 0.0 ! ! D21 D(1,2,14,24) 55.8276 -DE/DX = 0.0 ! ! D22 D(1,2,14,25) 175.7971 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 114.5562 -DE/DX = 0.0 ! ! D24 D(3,2,14,24) -128.9581 -DE/DX = 0.0 ! ! D25 D(3,2,14,25) -8.9886 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 179.5859 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -0.544 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -0.4717 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) 179.3985 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) -179.5859 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 0.544 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) 0.4717 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) -179.3985 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.2291 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 179.9939 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) -179.6433 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) 0.1215 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.0314 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 179.7603 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) -179.7335 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -0.0046 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) -0.0314 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) 179.7335 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) -179.7603 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) 0.0046 -DE/DX = 0.0 ! ! D46 D(6,7,8,3) -0.2291 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 179.6433 -DE/DX = 0.0 ! ! D48 D(10,7,8,3) -179.9939 -DE/DX = 0.0 ! ! D49 D(10,7,8,9) -0.1215 -DE/DX = 0.0 ! ! D50 D(2,14,15,16) 55.6409 -DE/DX = 0.0 ! ! D51 D(2,14,15,22) -66.5081 -DE/DX = 0.0 ! ! D52 D(2,14,15,23) 177.9772 -DE/DX = 0.0 ! ! D53 D(24,14,15,16) -61.2743 -DE/DX = 0.0 ! ! D54 D(24,14,15,22) 176.5766 -DE/DX = 0.0 ! ! D55 D(24,14,15,23) 61.062 -DE/DX = 0.0 ! ! D56 D(25,14,15,16) -178.3725 -DE/DX = 0.0 ! ! D57 D(25,14,15,22) 59.4784 -DE/DX = 0.0 ! ! D58 D(25,14,15,23) -56.0362 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -53.091 -DE/DX = 0.0 ! ! D60 D(14,15,16,20) -174.5805 -DE/DX = 0.0 ! ! D61 D(14,15,16,21) 68.6637 -DE/DX = 0.0 ! ! D62 D(22,15,16,17) 67.9663 -DE/DX = 0.0 ! ! D63 D(22,15,16,20) -53.5233 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) -170.2791 -DE/DX = 0.0 ! ! D65 D(23,15,16,17) -172.9413 -DE/DX = 0.0 ! ! D66 D(23,15,16,20) 65.5692 -DE/DX = 0.0 ! ! D67 D(23,15,16,21) -51.1866 -DE/DX = 0.0 ! ! D68 D(15,16,17,1) 53.091 -DE/DX = 0.0 ! ! D69 D(15,16,17,18) -67.9663 -DE/DX = 0.0 ! ! D70 D(15,16,17,19) 172.9413 -DE/DX = 0.0 ! ! D71 D(20,16,17,1) 174.5805 -DE/DX = 0.0 ! ! D72 D(20,16,17,18) 53.5233 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) -65.5692 -DE/DX = 0.0 ! ! D74 D(21,16,17,1) -68.6637 -DE/DX = 0.0 ! ! D75 D(21,16,17,18) 170.2791 -DE/DX = 0.0 ! ! D76 D(21,16,17,19) 51.1866 -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 0.428511D+00 0.108917D+01 0.363307D+01 x 0.300242D+00 0.763140D+00 0.254556D+01 y -0.221188D+00 -0.562205D+00 -0.187531D+01 z 0.211073D+00 0.536495D+00 0.178955D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.143501D+03 0.212647D+02 0.236601D+02 aniso 0.111306D+03 0.164939D+02 0.183519D+02 xx 0.185446D+03 0.274802D+02 0.305759D+02 yx -0.154266D+02 -0.228598D+01 -0.254350D+01 yy 0.904096D+02 0.133973D+02 0.149065D+02 zx 0.384027D+02 0.569069D+01 0.633175D+01 zy -0.811130D+01 -0.120197D+01 -0.133737D+01 zz 0.154648D+03 0.229164D+02 0.254980D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00051898 -0.00096206 0.00009517 6 -1.96475900 1.44637744 1.38117242 6 -1.50252369 2.75175218 3.67499946 6 0.91033452 2.66238949 4.87211121 6 1.35438639 3.94563223 7.09157767 6 -0.58083368 5.35464911 8.20575378 6 -2.97150891 5.47743874 7.09157767 6 -3.43394814 4.20070699 4.87211121 1 -5.29762218 4.31337726 4.05097258 1 -4.45852014 6.56812289 7.97545069 1 -0.22624384 6.35602790 9.95646407 1 3.19640359 3.85750203 7.97545069 1 2.42961967 1.57714844 4.05097258 6 -4.40210381 1.55764623 0.00009517 6 -3.97808711 2.89529940 -2.60864548 6 -1.91792987 1.57862514 -4.13548556 6 0.51173120 1.30544748 -2.60864548 1 1.37144734 3.15387754 -2.26979659 1 1.90872016 0.16227375 -3.60451508 1 -1.53722946 2.65374143 -5.85759009 1 -2.57850245 -0.28686360 -4.73708106 1 -3.48301690 4.87285117 -2.26979659 1 -5.78317370 2.88598579 -3.60451508 1 -5.00806186 -0.38274852 -0.39022028 1 -5.90949104 2.49006964 1.03030326 1 1.75774074 -0.22490951 1.03030326 1 -0.75067418 -1.89029638 -0.39022028 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.428511D+00 0.108917D+01 0.363307D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.428511D+00 0.108917D+01 0.363307D+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 0.143501D+03 0.212647D+02 0.236601D+02 aniso 0.111306D+03 0.164939D+02 0.183519D+02 xx 0.126369D+03 0.187259D+02 0.208354D+02 yx -0.675220D+01 -0.100057D+01 -0.111329D+01 yy 0.109691D+03 0.162546D+02 0.180857D+02 zx 0.151803D+02 0.224949D+01 0.250289D+01 zy 0.428699D+02 0.635266D+01 0.706829D+01 zz 0.194443D+03 0.288135D+02 0.320593D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C12H15(1+)\ESSELMAN\25- May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C12H15(+1) 1-phenyl-cyclohexyl cation Cs\\1,1\C,-0.00 02723752,-0.0005107653,-0.0000455537\C,-0.000162697,-0.0004407898,1.48 3577552\C,1.1818652797,-0.0002656899,2.2666615792\C,2.4711272367,-0.05 67133173,1.6596611101\C,3.6162888855,-0.048179274,2.42405901\C,3.52282 98449,0.0118565395,3.8168842649\C,2.2764822727,0.0630258485,4.44640830 19\C,1.1256257311,0.0549644864,3.6906064652\H,0.1737818288,0.089266716 7,4.1983500628\H,2.2159831505,0.1050574595,5.5260655194\H,4.4262759343 ,0.0144300418,4.4152758797\H,4.5868490029,-0.0917264832,1.9474006348\H ,2.5670458883,-0.1093762968,0.5858765689\C,-1.3635213798,0.1126400963, 2.057688475\C,-2.0086789202,1.4610834912,1.5858623142\C,-2.0120168402, 1.5699296417,0.0643723074\C,-0.6181024359,1.3456644248,-0.513120734\H, 0.0498556875,2.166882764,-0.2386595553\H,-0.6378283782,1.2998635936,-1 .6029303254\H,-2.3774780014,2.556505718,-0.2319956822\H,-2.708861928,0 .8386002889,-0.3570732311\H,-1.4536581168,2.2916757268,2.030794893\H,- 3.020144535,1.4975979215,1.9930180349\H,-1.9722390258,-0.7019600784,1. 6506046281\H,-1.3972921384,0.0432894844,3.1398152025\H,0.9773857359,-0 .1538108594,-0.4446036767\H,-0.6536504375,-0.8114040864,-0.3397174619\ \Version=ES64L-G16RevC.01\State=1-A'\HF=-466.1868031\RMSD=4.147e-09\RM SF=4.063e-06\ZeroPoint=0.2392932\Thermal=0.2495687\ETot=-465.9372344\H Tot=-465.9362902\GTot=-465.9848718\Dipole=0.3002423,-0.2211883,0.21107 32\DipoleDeriv=-0.1700353,0.0605878,-0.2829312,0.3491174,-0.1742222,0. 3763385,-0.334013,0.1397167,-0.4933885,1.8256897,-0.2410734,0.8316644, -0.0837643,0.0755305,-0.0271846,0.8230142,-0.1314018,1.1428293,-1.3392 156,0.1713308,-0.8496231,-0.0687836,0.0556795,-0.0525343,-0.8364196,0. 1065415,-0.6309731,0.5821168,-0.0654224,0.6242673,-0.0232312,-0.004237 1,-0.0083621,-0.0943758,0.0358395,0.0735347,-0.0019292,-0.0022536,-0.3 523659,-0.0182738,-0.0854589,-0.0129614,-0.442857,0.0429204,-0.6108189 ,0.3552791,-0.0081129,0.0051179,-0.007709,0.021037,0.0128843,0.0050957 ,0.0126168,0.3509095,-0.8011794,0.0668226,-0.1072564,0.0161739,-0.0885 454,0.0148314,-0.0130994,0.0031177,0.1915178,0.3411962,-0.0095883,0.00 74457,0.0209347,-0.0108774,0.0063527,0.7220904,-0.0860222,0.3210957,0. 0262272,-0.000414,0.0395226,0.0046597,0.1103666,-0.0037116,0.0301854,- 0.0074157,0.0930665,0.0765502,0.0038384,0.0110622,0.0009169,0.1371365, -0.0034324,0.0010397,-0.0029756,0.020276,0.0635633,-0.0010843,-0.02280 63,0.0002157,0.1182657,-0.0009672,-0.0228778,-0.0018284,0.0830219,0.03 33345,0.0054988,0.0191867,0.0047128,0.1369813,-0.0044221,0.0294131,-0. 0024226,0.0636468,0.1075077,-0.0071494,-0.0037704,-0.0010698,0.1108413 ,-0.001653,0.0049536,-0.0053379,0.0113114,-0.6328126,0.1662785,-0.1269 321,0.4992775,-0.1922699,0.1947125,-0.1100269,0.0195714,-0.0125635,0.1 806568,-0.0244905,0.0552741,-0.5117241,0.3392172,-0.1770002,0.3350782, -0.1022528,0.187339,0.0073649,0.0738051,-0.0314041,0.2619879,-0.036177 ,0.178231,-0.041752,0.0535599,0.0180357,0.303469,-0.0823134,0.2591785, -0.360914,0.3306531,-0.4369487,0.0214862,-0.0043309,0.0730909,-0.05028 73,-0.0465607,-0.0278636,-0.0283126,-0.046751,0.0093733,-0.0394218,-0. 0518922,0.0518518,0.0053125,0.0371184,-0.0434535,0.0816148,0.0337381,0 .0621712,0.005372,0.0041684,-0.0805528,0.0203066,0.0534732,-0.0278169, 0.026885,-0.024016,0.0223133,-0.0263549,0.039928,0.0382004,-0.0135339, -0.0553634,-0.0118722,-0.1146637,-0.0234485,-0.0741814,-0.0086114,-0.0 34895,0.0051953,0.0083238,-0.0737113,-0.061879,-0.0094699,-0.0464652,- 0.0235883,-0.0548567,-0.0169721,-0.007045,-0.0753816,0.027238,0.042717 4,0.0940347,0.0340832,0.0463816,-0.0122278,0.0306528,-0.0002038,0.0722 517,-0.032096,-0.0203651,-0.0567581,0.0465104,-0.0565693,0.0457153,-0. 0761521,0.0636007,0.0654167,0.0183666,-0.0325898,-0.0093399,0.0666297, 0.0065809,0.0090664,0.0297626,-0.0708904,-0.0562674,0.045348,0.0578661 ,0.0101459,0.0636112,-0.0150943,0.0196691,0.003401,0.0538122,0.0660756 ,-0.0800728,0.0496268,-0.076663,0.0521872,-0.0315599,-0.015285,0.00210 26,0.0641001\Polar=185.4458032,-15.4265828,90.4096133,38.4026949,-8.11 13037,154.6477145\Quadrupole=9.1399716,-12.0844863,2.9445147,-2.981633 ,7.7004566,-1.4337761\PG=CS [SG(C4H3),X(C8H12)]\NImag=0\\0.60250461,0. 04694873,0.40484892,-0.07420556,0.06832256,0.47610261,-0.09582999,-0.0 0352431,0.00894672,0.57547343,0.00224069,-0.07521289,-0.00328236,-0.01 284118,0.24425556,0.02617969,-0.02180522,-0.19476308,0.04219129,0.0062 6245,0.54046167,-0.00000332,0.00729980,-0.01426198,-0.22385995,0.00039 722,-0.07066671,0.63729959,0.00099241,0.02002907,-0.00077531,0.0015511 0,-0.07334820,-0.00138516,-0.01329408,0.14758161,-0.03112796,0.0033864 2,-0.01912627,-0.07073016,-0.00214961,-0.16396675,0.01036180,0.0173219 6,0.62867476,0.00122680,-0.00344361,0.00190853,-0.04983039,0.00204099, -0.01106823,-0.22072176,0.00630924,0.06209244,0.64336161,-0.00027835,- 0.00307973,-0.00045473,0.00027015,-0.00148782,0.00131473,0.00701400,-0 .06911987,-0.00548734,-0.00991321,0.14784846,-0.00216412,0.00159528,-0 .00163342,-0.01500359,0.00109103,0.01721249,0.08056585,-0.00601928,-0. 15523959,0.02969571,0.02638888,0.74372696,0.00046826,0.00008452,0.0006 4353,-0.00334626,0.00054212,0.00874711,-0.04741540,0.00114763,-0.00147 249,-0.29702570,-0.00080028,-0.13224037,0.74732259,0.00030591,0.000370 04,-0.00029814,0.00072896,0.00656330,-0.00019521,0.00052222,0.01074275 ,0.00095720,0.00165687,-0.06579123,-0.00282206,-0.01501515,0.13286189, -0.00031136,0.00091515,-0.00199026,0.01145512,-0.00088381,0.00908091,- 0.02599094,0.00140334,0.03226965,-0.07438751,-0.00406854,-0.19456870,- 0.02657147,0.02343876,0.66401331,0.00083534,-0.00044641,-0.00012351,-0 .00175750,0.00023165,0.00438866,-0.01067595,0.00056459,0.01591221,0.03 799982,-0.00180874,-0.02681455,-0.13719351,0.00111090,-0.01694688,0.70 817335,-0.00000484,0.00049223,-0.00009921,0.00026231,-0.00086195,-0.00 024079,0.00065830,-0.00971666,-0.00093993,-0.00331439,0.00552025,-0.00 135389,0.00369425,-0.06579293,-0.00986914,-0.01077228,0.15255539,-0.00 126332,0.00063911,-0.00074076,0.00438697,-0.00026110,-0.00548039,0.015 90706,-0.00100201,-0.02414771,-0.06270213,-0.00066927,-0.03928661,0.04 785209,-0.01145751,-0.31707533,0.04166394,0.02000675,0.67268073,-0.002 41016,0.00250464,-0.00214731,0.01441012,-0.00069638,0.00397374,0.01028 796,-0.00209238,-0.05041431,-0.05109309,0.00059962,-0.00279295,0.02926 900,0.00236896,0.06833179,-0.27868663,0.00644043,0.04300059,0.65788632 ,-0.00022919,-0.00259093,-0.00012567,-0.00019785,0.00662070,-0.0006246 5,-0.00087437,0.01073007,-0.00010185,0.00058085,-0.00524924,0.00024142 ,0.00104191,0.00738354,-0.00234454,0.00892325,-0.06569453,-0.00512019, -0.01005058,0.13265391,-0.00126701,-0.00020630,0.00020271,0.00122804,- 0.00039011,-0.00873287,-0.02592844,-0.00094059,-0.02542103,-0.00744926 ,0.00038568,-0.00057942,0.03849598,-0.00187124,-0.01599466,0.10780509, -0.00664196,-0.17568062,0.01123292,0.02401225,0.75365757,-0.00363640,- 0.00072037,0.00061170,-0.00231196,-0.00084352,-0.03517327,-0.11402762, 0.00191593,0.03542127,0.01516613,0.00148676,0.03523904,-0.01195237,-0. 00069369,-0.01938595,-0.05971937,0.00187612,0.01458666,-0.28450698,-0. 00138938,-0.13753781,0.75025380,0.00062480,0.00821296,0.00058203,-0.00 102318,-0.00146841,-0.00068565,0.00126852,-0.06901338,-0.00796830,0.00 242611,0.00861863,-0.00198658,-0.00090900,-0.00528788,-0.00125012,0.00 035080,0.00558339,0.00189869,0.00092668,-0.06576797,-0.00300213,-0.011 31593,0.14734492,0.00307996,-0.00445360,0.00495471,-0.03113066,0.00083 026,-0.03032534,0.01694471,-0.00747436,-0.26204022,0.05562453,-0.00226 070,-0.02335719,-0.02403145,-0.00097565,-0.03968150,-0.02129984,0.0025 9634,0.05836944,-0.07967719,-0.00415514,-0.20711069,-0.01573638,0.0188 8519,0.63733832,0.00003946,0.00000572,-0.00000727,-0.00080391,-0.00001 297,0.00074996,0.00325004,0.00001983,0.00060803,0.00177635,-0.00010143 ,-0.00088104,-0.00014816,-0.00007102,-0.00108535,-0.00315285,0.0000933 8,-0.00331775,-0.01872247,0.00116192,0.01361336,-0.28060484,0.00824364 ,0.11957002,0.30319736,0.00011823,-0.00001324,0.00006428,-0.00003658,- 0.00305498,0.00017427,0.00093328,0.00264482,-0.00063906,0.00010731,0.0 0432605,-0.00042742,-0.00006925,-0.00113493,0.00002056,0.00002690,0.00 847206,-0.00028591,-0.00004099,0.00814367,0.00000350,0.00820436,-0.039 83686,-0.00502389,-0.00919256,0.02400185,-0.00022884,0.00015331,-0.000 05550,0.00214419,0.00001528,0.00122226,0.02689673,-0.00090576,-0.00873 085,-0.00158050,-0.00037058,-0.00586199,-0.00026929,0.00004885,-0.0000 4311,-0.00329713,-0.00032085,-0.00203875,-0.01782954,0.00046696,0.0126 6790,0.12070186,-0.00505219,-0.12356652,-0.12381611,0.00576399,0.12553 736,-0.00037887,-0.00000013,-0.00001203,0.00044261,-0.00003268,-0.0015 5987,-0.00409821,0.00016851,-0.00165058,-0.00115912,0.00000037,-0.0001 7625,-0.00493553,0.00032256,0.00179726,0.00235421,0.00116339,0.0303801 0,-0.06088917,0.00100637,0.01625457,0.00493092,-0.00112231,-0.02914893 ,0.00103465,-0.00010053,0.00015667,0.06146903,-0.00004458,-0.00081698, -0.00000899,-0.00000465,0.00051127,-0.00001346,0.00014360,0.00850096,- 0.00027339,-0.00001753,-0.00066179,0.00006321,0.00033271,0.00648704,-0 .00025681,0.00003924,0.00364806,-0.00111065,0.00091307,-0.04007022,-0. 01168397,0.00014040,0.00381881,-0.00001908,-0.00010806,-0.00464962,0.0 0019256,-0.00131654,0.02731125,-0.00015911,0.00003512,0.00004444,0.000 27589,-0.00003762,-0.00059596,-0.00240462,-0.00023662,0.00096629,-0.00 002641,0.00005142,0.00067021,0.00212756,-0.00024961,0.00094434,-0.0005 4090,-0.00044989,-0.00848171,0.01594052,-0.01175822,-0.34124197,0.0017 8239,-0.00063584,-0.01207571,0.00002763,0.00020671,0.00086077,-0.01682 186,0.01291828,0.35874040,0.00006788,-0.00008363,0.00009317,-0.0005272 8,-0.00000333,-0.00028151,0.00070912,0.00002488,0.00108678,0.00087496, 0.00021677,0.00137251,0.00728658,0.00014678,0.00330151,-0.25589811,-0. 00022694,-0.12829821,-0.01688344,-0.00003692,-0.01652039,-0.00387055,0 .00035047,0.00292482,-0.00080086,-0.00005255,-0.00080282,0.00098120,-0 .00009455,0.00003510,0.26715580,-0.00007071,0.00004798,0.00011026,-0.0 0003924,-0.00122419,0.00003571,-0.00002995,-0.00099925,-0.00001622,0.0 0019572,0.00713079,-0.00052291,-0.00101888,0.00829453,-0.00100277,-0.0 0016640,-0.04647579,-0.00097607,0.00098943,0.00830960,0.00063919,0.000 41164,0.00713446,-0.00038312,-0.00001660,-0.00111687,0.00008768,-0.000 10361,-0.00334194,0.00014836,-0.00016941,0.02635155,0.00006642,-0.0000 6851,-0.00002084,-0.00027953,0.00005950,-0.00029055,0.00108980,0.00002 011,-0.00021249,0.00091294,-0.00056020,-0.00568712,-0.02675675,-0.0001 1579,-0.01127271,-0.12830154,-0.00101618,-0.14716553,0.01354553,-0.000 15549,0.01288224,0.00338219,-0.00037242,-0.00094528,0.00075129,0.00005 564,0.00042053,-0.00038675,0.00016092,0.00070458,0.13711076,0.00174959 ,0.15094995,-0.00002650,0.00003465,0.00003509,-0.00089887,0.00008848,0 .00084190,-0.00126498,0.00006716,-0.00360666,-0.01932021,0.00106985,0. 01205617,-0.28703977,0.01063128,0.11168949,0.00388622,-0.00006113,-0.0 0118763,0.00145895,0.00010691,-0.00058246,0.00031894,-0.00005224,-0.00 065379,-0.00003440,-0.00002192,0.00006271,0.00009391,-0.00000669,-0.00 019831,0.00062061,-0.00009044,0.00018839,0.30144775,-0.00000820,0.0001 2242,0.00004872,-0.00001848,0.00051161,-0.00002386,0.00008123,0.008495 03,-0.00037187,-0.00023384,0.00383499,0.00016403,0.01068734,-0.0401223 8,-0.00602565,0.00125495,0.00363823,-0.00051749,0.00007903,0.00648194, -0.00047751,-0.00005977,-0.00066410,-0.00001858,-0.00000691,-0.0009976 6,0.00004010,0.00006037,0.00001358,-0.00001207,-0.00010756,-0.00333947 ,0.00017800,-0.01157728,0.02736130,0.00001001,0.00000259,0.00005172,-0 .00098952,0.00005259,0.00074519,-0.00285203,-0.00040146,-0.00186101,-0 .01887290,0.00080793,0.01215924,0.11200559,-0.00592673,-0.11503921,0.0 2972281,-0.00130540,-0.01000390,-0.00091179,-0.00047296,-0.00544505,-0 .00080223,0.00001005,-0.00080554,0.00003774,0.00004455,0.00009939,0.00 134027,-0.00003856,-0.00039051,-0.00023302,0.00019591,0.00106270,-0.11 842830,0.00677405,0.11871163,-0.00275724,0.00053955,-0.00014210,0.0019 4948,-0.00016993,0.00097926,0.00296698,0.00122370,0.02700128,-0.061153 75,0.00177409,0.02762440,0.00638015,-0.00120240,-0.02845309,-0.0045862 7,0.00019671,-0.00269619,-0.00054852,-0.00002036,-0.00010153,-0.005588 74,0.00023983,0.00154790,0.00017347,0.00009808,0.00143291,0.00011559,- 0.00002229,-0.00000112,0.00021642,-0.00008778,-0.00123399,0.00095399,- 0.00013433,0.00019287,0.06361849,-0.00038249,-0.00009221,0.00034271,-0 .00013931,-0.00305239,-0.00003466,-0.00018274,0.00263948,-0.00110969,0 .00169857,-0.04027173,-0.01506604,0.00030432,0.00813832,-0.00017114,0. 00020152,0.00845887,-0.00042149,-0.00010790,-0.00113316,0.00004741,0.0 0032174,0.00433067,-0.00002996,0.00005732,0.00167798,-0.00011979,-0.00 002591,-0.00099709,0.00003501,-0.00001260,-0.00112129,0.00003267,-0.00 012825,-0.00464458,0.00024495,-0.00200400,0.02445903,-0.00247370,-0.00 002804,-0.00081510,-0.00041535,0.00011968,-0.00153372,0.00073969,-0.00 051639,-0.00844244,0.02649888,-0.01496168,-0.34258274,0.00297310,-0.00 083587,-0.01242937,-0.00271342,-0.00034568,-0.00059214,-0.00091287,0.0 0007595,0.00035549,0.00223137,-0.00027936,0.00149848,-0.00018114,-0.00 004733,-0.00035846,-0.00002507,0.00005180,-0.00005117,0.00031796,-0.00 002536,-0.00059234,0.00006309,0.00025008,0.00093639,-0.02221097,0.0164 9549,0.36465905,0.00518732,0.00044232,0.01602773,-0.16787788,0.0055498 1,0.03912206,-0.03213187,0.00229758,-0.00030822,0.00479361,0.00072193, -0.00305667,-0.00140221,-0.00045121,-0.00241391,-0.00097879,0.00002889 ,0.00062272,-0.00145216,0.00004959,0.00146307,-0.00131184,-0.00040252, 0.00282213,-0.00203317,0.00023126,-0.00043342,0.00005905,0.00004481,-0 .00000189,0.00004917,0.00008096,0.00009209,-0.00008374,-0.00007326,-0. 00013366,-0.00011318,0.00011480,0.00005172,0.45011452,-0.00373257,0.00 316594,0.00084930,-0.01238785,-0.07425552,-0.00047405,0.00727661,0.020 14400,0.00488857,-0.00423771,0.00843876,0.00030878,0.00059991,-0.00242 136,0.00263767,0.00044950,0.00042757,-0.00064247,0.00100597,0.00032807 ,-0.00038240,-0.00005443,-0.00333324,-0.00361628,0.00006960,-0.0001091 4,0.00042125,0.00001709,0.00011889,0.00001937,-0.00009036,0.00003608,- 0.00005815,-0.00002673,-0.00081443,0.00003619,0.00013616,-0.00002273,- 0.00004774,0.07834798,0.40068643,0.03670235,-0.00716842,-0.01683184,0. 05765839,-0.00329390,-0.12367256,-0.01779483,0.00157305,0.01288734,-0. 00024172,-0.00054991,-0.00370110,-0.00174173,0.00004951,-0.00097481,-0 .00051594,0.00010973,0.00113804,0.00046776,0.00034395,-0.00002786,-0.0 0109561,0.00030010,0.00115873,-0.00280683,-0.00045325,-0.00152224,-0.0 0002780,-0.00003679,-0.00003030,0.00007547,-0.00011486,0.00000977,-0.0 0028574,0.00002004,-0.00025324,-0.00016484,0.00010167,0.00010663,-0.01 105225,0.03477780,0.63265519,0.00166738,-0.00296029,-0.00071910,-0.026 35694,0.02588245,-0.00546341,-0.00113338,-0.00238776,0.00250758,-0.000 63263,-0.00188963,-0.00030222,-0.00025747,0.00064638,0.00004937,0.0000 3753,-0.00007268,0.00028918,0.00023418,0.00026898,-0.00020259,0.000075 04,0.00100196,0.00016891,0.00004877,-0.00036216,-0.00018225,-0.0000064 7,-0.00001694,-0.00000990,-0.00000530,-0.00012801,-0.00001266,-0.00003 964,0.00018128,-0.00004314,0.00003570,-0.00002467,0.00003414,-0.065797 23,0.02793365,-0.00638302,0.56919187,0.00213430,0.00324030,-0.00037906 ,0.02748266,-0.00657698,-0.00688533,-0.00915197,-0.00385050,-0.0044543 2,0.00375848,-0.00054943,-0.00102488,-0.00086610,0.00024387,-0.0024019 3,-0.00050000,-0.00004651,0.00046715,-0.00137642,-0.00024498,0.0005024 1,-0.00043625,0.00037494,0.00296104,-0.00003939,0.00047585,0.00009077, -0.00004514,0.00004834,-0.00005770,0.00005911,0.00008530,0.00006279,-0 .00006208,0.00007281,-0.00004385,-0.00006791,0.00002181,0.00006809,0.0 0364322,-0.10092797,0.01523983,0.06228204,0.45623395,-0.00470308,0.001 57105,-0.00150010,-0.01262195,-0.01053601,0.00904671,0.00580028,0.0027 0774,0.00209278,-0.00262338,0.00108626,0.00084850,0.00056964,-0.000295 00,0.00154171,0.00005707,0.00002021,-0.00036706,0.00086657,-0.00074062 ,0.00000121,-0.00035872,-0.00047352,-0.00280908,0.00023985,0.00083922, 0.00050464,0.00003289,0.00002169,0.00002236,-0.00006992,0.00018240,-0. 00003260,0.00004647,-0.00010634,0.00004178,0.00008519,-0.00013414,-0.0 0005999,0.00829641,0.00406503,-0.07737584,-0.03500900,0.06233070,0.474 31383,-0.01652000,0.00962479,0.00115547,0.00114258,0.00049083,-0.00115 330,-0.00074580,-0.00041072,-0.00004762,0.00020770,0.00004199,-0.00014 553,-0.00003337,-0.00001514,-0.00014585,-0.00013790,-0.00002544,0.0000 0062,-0.00003783,-0.00018533,0.00017827,-0.00005476,0.00003343,0.00014 020,0.00004288,0.00021552,0.00009048,0.00000812,0.00000710,0.00000234, 0.00000383,0.00005954,0.00001082,-0.00000160,-0.00000222,-0.00000405,- 0.00006739,-0.00002502,-0.00004425,-0.00308744,0.00488491,-0.01248011, -0.08062480,-0.00502332,0.00073455,0.50559255,0.03055169,-0.01439479,- 0.00486645,-0.00328357,0.00065300,-0.00205496,0.00255937,0.00135796,0. 00158573,-0.00086257,0.00003502,0.00045991,0.00007765,0.00029412,0.000 80130,0.00019137,0.00005034,0.00011650,0.00077243,0.00025061,-0.000273 77,0.00008729,-0.00004130,-0.00096468,-0.00001260,-0.00039081,-0.00014 384,0.00001682,-0.00002630,0.00002119,-0.00002645,-0.00015542,-0.00000 993,0.00002533,-0.00002616,0.00001009,-0.00014206,-0.00035934,0.000076 57,0.00660170,-0.01210605,0.03073336,-0.00355387,-0.07511765,-0.002566 26,0.01088350,0.59960798,-0.00817259,0.00285359,0.00153920,-0.00094576 ,0.00044558,0.00219161,-0.00021094,-0.00038195,-0.00075857,0.00007773, 0.00000178,-0.00007992,0.00016191,-0.00022745,-0.00007949,-0.00001131, -0.00002714,-0.00014271,-0.00018726,0.00005899,-0.00003153,-0.00003628 ,0.00005704,0.00025886,-0.00009188,-0.00009741,-0.00007728,-0.00000924 ,-0.00000373,-0.00000188,0.00001555,0.00004703,-0.00000973,0.00000548, 0.00001033,0.00000771,0.00015709,0.00025882,0.00000152,-0.00439719,0.0 0801188,-0.01418211,-0.00431475,0.00456433,-0.18183791,0.04430652,-0.0 0168656,0.46725727,-0.07345537,0.01417225,0.01097789,-0.00266755,-0.00 136999,-0.02112113,0.00426126,0.00137297,0.00292477,-0.00230107,0.0001 4006,0.00062122,0.00024198,-0.00053987,0.00081724,-0.00016853,0.000005 24,0.00011702,0.00135599,-0.00008697,-0.00016013,-0.00039372,0.0000589 5,-0.00252167,-0.00000713,-0.00012385,0.00010650,0.00002598,-0.0000232 8,0.00001640,-0.00004779,0.00012055,-0.00005521,0.00002338,0.00001592, 0.00001683,0.00049074,0.00063251,0.00001474,-0.00291345,0.00039545,-0. 00265718,-0.00216562,0.00030376,0.00970358,-0.16743802,0.00377029,0.03 721163,0.47186857,0.01392014,-0.10058599,-0.00075402,0.00314996,-0.002 45856,0.02817496,-0.00807739,-0.00428900,-0.00678682,0.00277971,0.0001 9592,-0.00163308,-0.00011600,-0.00028251,-0.00148573,0.00026826,-0.000 11532,-0.00065239,-0.00264810,0.00044154,0.00010313,0.00048204,-0.0004 4087,0.00407498,0.00004136,0.00002127,-0.00009748,-0.00006688,0.000089 73,-0.00004977,0.00008743,0.00006261,0.00002890,-0.00007121,0.00004757 ,-0.00002430,0.00003747,0.00038387,-0.00009697,0.00087910,0.00309751,0 .00225035,-0.00048728,-0.00064034,-0.00035264,0.00936881,-0.07632205,- 0.00973002,0.08160370,0.45369700,-0.00235200,0.02668022,-0.07005967,-0 .01429912,0.02777104,-0.01876110,0.00052368,-0.00320673,-0.00286337,0. 00108279,0.00100551,-0.00025395,-0.00018474,0.00056657,0.00003094,0.00 035816,-0.00009660,-0.00009218,-0.00045640,0.00069496,-0.00026941,-0.0 0053435,-0.00205832,0.00050103,0.00004874,0.00002395,-0.00001662,-0.00 005743,0.00020282,-0.00004076,-0.00000641,-0.00019273,0.00003257,-0.00 001963,-0.00002728,-0.00000672,-0.00039239,-0.00066506,0.00015465,0.00 102006,-0.00339534,0.00322351,0.03919030,-0.00399409,-0.02274343,0.031 93528,-0.00533494,-0.09382029,0.00536382,0.04200804,0.57417408,0.00697 846,0.01108639,0.00168689,0.00057425,0.00112428,0.00147366,0.00013009, 0.00003902,0.00018089,0.00010351,-0.00013642,0.00002747,-0.00005713,0. 00000315,-0.00004856,-0.00000719,0.00001430,0.00003279,-0.00000693,-0. 00002042,0.00001505,-0.00000800,0.00002408,0.00002846,-0.00000293,-0.0 0000294,0.00000457,-0.00000277,-0.00000652,-0.00000093,0.00000062,-0.0 0000220,0.00000448,-0.00000522,0.00000444,-0.00000515,-0.00002893,0.00 006685,0.00001570,0.00027119,-0.00006172,0.00017272,0.00094245,-0.0002 2827,-0.00132114,-0.02135985,-0.02305338,-0.00884438,-0.14217744,-0.11 783712,-0.03942933,0.15771341,-0.01220725,-0.02270669,-0.00190425,-0.0 0118886,-0.00160530,-0.00400600,0.00051882,0.00020754,0.00061511,-0.00 006770,0.00021224,0.00012512,0.00006210,-0.00001238,0.00009811,-0.0000 0900,-0.00002858,0.00005860,0.00019486,0.00000370,-0.00001374,-0.00001 132,-0.00006550,-0.00016825,-0.00001151,-0.00000438,-0.00002304,0.0000 0727,0.00000637,0.00000569,-0.00000311,0.00000733,-0.00000690,0.000012 61,-0.00001575,0.00000618,0.00004571,-0.00015422,0.00000928,-0.0005543 0,0.00008137,0.00024664,0.00018293,-0.00005363,0.00061466,0.00409275,0 .00518249,0.00162414,-0.11821171,-0.18990393,-0.05172801,0.12492344,0. 20980567,0.00606484,0.00996231,0.00074756,0.00078824,0.00188366,0.0013 8943,0.00025079,-0.00020847,0.00038549,-0.00017861,-0.00003672,0.00014 760,-0.00001951,0.00001499,-0.00000588,-0.00006939,0.00001295,0.000061 77,0.00016281,0.00000197,0.00000775,-0.00002505,-0.00003425,-0.0002334 6,-0.00000295,0.00000377,-0.00000530,0.00000517,0.00000312,0.00000043, -0.00000298,-0.00000446,-0.00000159,0.00000716,-0.00000219,0.00000703, 0.00001036,-0.00002119,0.00002471,0.00031670,-0.00003318,-0.00010772,- 0.00008029,0.00098789,0.00092327,0.00761137,0.00966501,0.00299454,-0.0 4011354,-0.05139896,-0.06896093,0.04403868,0.05350920,0.06968090,-0.00 083727,0.00384721,-0.01335053,-0.00065831,0.00129115,0.00176274,-0.000 94869,-0.00050705,-0.00104315,0.00055834,0.00019716,-0.00027270,-0.000 00053,0.00000319,-0.00017046,0.00011240,-0.00002862,-0.00011064,-0.000 44408,0.00011775,-0.00002325,0.00003201,-0.00025981,0.00072152,-0.0000 0042,0.00000375,-0.00003529,-0.00001585,0.00003223,-0.00000848,0.00001 383,-0.00001136,0.00000603,-0.00001165,-0.00000335,-0.00000915,-0.0000 3825,-0.00003014,-0.00003841,0.00027337,-0.00013993,-0.00006223,-0.006 39020,0.00145201,0.00089494,0.00197049,0.00089995,0.03167140,-0.047979 86,-0.00286468,-0.00881771,-0.00034966,-0.00103471,-0.01965097,0.05207 147,0.00308482,-0.00745869,0.03215879,0.00246185,-0.00483442,-0.002703 52,0.00104589,0.00139014,0.00194814,-0.00069879,-0.00018986,0.00027988 ,0.00008707,-0.00004510,0.00028897,-0.00009489,0.00003052,0.00008916,0 .00050357,-0.00021174,0.00006499,0.00013956,0.00047864,-0.00076732,-0. 00001929,-0.00000642,0.00001976,0.00003275,-0.00005427,0.00002218,-0.0 0001338,0.00002651,-0.00001193,0.00001736,0.00000145,0.00000785,0.0000 5355,0.00006750,-0.00003382,-0.00080339,0.00051502,-0.00085782,0.00113 714,-0.00012997,0.00100279,-0.00110619,-0.00095969,-0.00515360,-0.0028 3150,-0.04481255,-0.01542721,-0.00045289,-0.00079052,-0.02478801,-0.00 136921,0.05235884,-0.00121175,0.00084669,-0.00977329,-0.00055590,0.001 57249,0.00125872,-0.00018290,0.00009674,-0.00035563,0.00024510,0.00002 176,-0.00012418,-0.00003149,-0.00001910,-0.00005208,0.00008038,-0.0000 1077,-0.00003700,-0.00019974,-0.00000257,-0.00000598,0.00004788,-0.000 10600,0.00025085,0.00000681,0.00000348,0.00001184,-0.00000516,0.000012 18,-0.00000124,0.00000241,0.00000404,0.00000299,-0.00000801,0.00000133 ,-0.00000688,-0.00001363,0.00002992,-0.00001069,-0.00014480,-0.0001080 9,0.00043681,0.00285960,-0.00048913,0.00065005,-0.00041396,-0.00067259 ,-0.00939472,-0.00669503,-0.01431755,-0.31223198,-0.00060574,-0.000876 22,-0.00729754,0.00686165,0.01405447,0.33553425,-0.00523006,0.00118841 ,0.00107973,-0.00006500,-0.00022038,0.00191854,-0.00044414,-0.00006257 ,-0.00047838,0.00014416,0.00002656,-0.00007156,0.00001703,-0.00010274, -0.00015370,0.00000439,-0.00000793,-0.00003418,-0.00015916,0.00000138, -0.00001636,0.00001085,0.00002617,0.00030321,0.00000324,-0.00000386,-0 .00003691,-0.00000659,0.00000464,-0.00000466,0.00000836,0.00002295,-0. 00000574,-0.00000341,0.00000698,0.00000020,0.00008335,0.00010293,-0.00 002220,0.00060231,-0.00022653,0.00051974,-0.00074939,-0.00067743,-0.00 075465,-0.07400590,0.07531836,-0.02276344,-0.01069964,0.02679267,-0.00 770493,0.00110312,-0.00042758,-0.00077856,0.00075127,-0.00017173,0.000 20622,0.08126058,0.00057688,0.00219844,-0.00204023,0.00036718,0.000508 58,0.00005348,-0.00036933,-0.00027129,-0.00021420,0.00020399,-0.000016 91,-0.00011857,-0.00000865,-0.00001773,-0.00009174,-0.00004002,-0.0000 0904,-0.00002290,-0.00008697,-0.00001865,0.00003716,-0.00003157,0.0000 0359,0.00022259,-0.00000086,0.00003150,-0.00004129,-0.00000075,0.00000 283,-0.00000202,0.00000891,0.00001547,0.00000588,-0.00000227,0.0000027 4,-0.00000052,-0.00004633,0.00002586,0.00001609,-0.00167049,0.00246223 ,0.00066781,0.00007948,-0.00235115,0.00132779,0.07631768,-0.26110362,0 .06239425,0.00193575,-0.00471672,0.00034936,0.00019338,0.00086829,-0.0 0007166,0.00016005,0.00002704,-0.00023500,-0.08444567,0.28099865,0.002 95868,-0.00088236,0.00005470,0.00188623,-0.00033578,-0.00167452,-0.000 46151,-0.00001097,-0.00002201,0.00023667,-0.00000659,-0.00008205,-0.00 009082,0.00003881,-0.00008189,-0.00003241,-0.00000164,0.00003525,-0.00 007956,-0.00009720,0.00009522,-0.00001160,0.00003131,0.00003077,0.0000 1762,0.00011788,0.00010215,0.00000198,0.00000523,-0.00000198,-0.000004 96,0.00001519,0.00001098,-0.00000563,0.00000193,-0.00000507,-0.0000686 9,-0.00004618,0.00002767,-0.00124619,0.00087171,-0.00604146,-0.0104723 3,0.02950368,-0.00942998,-0.02281839,0.06173219,-0.06440921,0.00333796 ,-0.01186028,0.00288584,-0.00041964,0.00024954,0.00045972,-0.00053311, -0.00013361,0.00009719,0.02331841,-0.06847851,0.07228601,0.00091706,-0 .00094569,-0.00057487,-0.00037856,-0.00012569,0.00025477,0.00004569,-0 .00005335,0.00001796,0.00002910,0.00001797,0.00002682,0.00001020,0.000 01068,-0.00000475,-0.00000640,-0.00000563,0.00002216,0.00003596,0.0000 0907,-0.00000593,-0.00001256,-0.00001776,0.00001353,0.00000052,-0.0000 0292,-0.00002372,0.00000096,0.00000123,0.00000061,0.00000149,-0.000002 80,-0.00000025,0.00000480,-0.00000407,0.00000268,0.00000315,-0.0000422 6,0.00001320,0.00006040,-0.00022109,0.00006021,0.00064180,0.00113178,0 .00005567,-0.14884054,-0.10618804,-0.06130312,-0.02242558,-0.02180127, -0.01022028,-0.00479694,0.00174492,0.00230846,0.00129876,0.00011417,0. 00004276,0.00712772,0.00649823,0.00459872,0.16404130,0.00002914,0.0013 5084,-0.00028112,0.00070358,0.00037606,0.00040405,-0.00017276,-0.00015 349,-0.00010475,0.00010121,-0.00003620,-0.00001825,-0.00002092,-0.0000 0451,-0.00008694,0.00001207,-0.00000387,0.00000604,-0.00009127,0.00000 129,0.00001613,0.00002511,-0.00002663,0.00010294,0.00000923,0.00000788 ,0.00001251,-0.00000150,-0.00000109,-0.00000070,0.00000267,0.00000461, 0.00000163,-0.00000160,-0.00000067,-0.00000120,0.00001344,0.00001078,0 .00000276,-0.00020171,0.00131576,0.00012195,0.00284001,0.00043013,0.00 094190,-0.10734769,-0.16516952,-0.06464710,0.00388950,0.00240540,0.003 10065,0.00128481,0.00130996,-0.00013466,-0.00042076,0.00024410,0.00035 551,-0.01844592,-0.01956723,-0.01116387,0.11780708,0.17530575,-0.00031 827,0.00008708,0.00031360,0.00020917,-0.00014534,-0.00060612,0.0000245 3,-0.00002564,0.00004067,-0.00001074,-0.00002672,-0.00002720,0.0000066 9,0.00000800,0.00004451,0.00002119,-0.00000568,-0.00002503,-0.00001011 ,0.00000860,0.00001295,0.00004417,0.00002787,0.00000489,0.00001149,-0. 00004591,0.00001051,0.00000418,-0.00000483,0.00000379,-0.00000055,-0.0 0000199,0.00000184,-0.00000087,0.00000311,-0.00000047,-0.00002574,0.00 001624,0.00000498,-0.00025106,-0.00090491,0.00120534,-0.02139617,-0.02 451606,-0.01638692,-0.06123935,-0.06387883,-0.08455234,0.00972494,0.01 040676,0.00470518,0.00331144,-0.00085552,-0.00017661,-0.00039533,0.000 51536,0.00069799,0.00597036,0.00536162,0.00330743,0.06417840,0.0715632 5,0.09597324,0.00012443,-0.00003021,0.00035036,0.00197035,0.00199988,0 .00001851,0.00053104,-0.00018436,0.00011876,-0.00020644,-0.00001044,0. 00005939,0.00007233,0.00000102,0.00013972,0.00004126,0.00000706,-0.000 09090,-0.00003167,0.00001393,-0.00002770,0.00008675,-0.00009414,-0.000 17002,0.00002708,-0.00000331,-0.00001079,0.00000634,-0.00000117,0.0000 0300,-0.00000132,-0.00000470,-0.00000206,0.00000190,0.00000082,0.00000 353,-0.00000553,0.00000219,-0.00000259,0.00478008,0.01258558,0.0056374 9,-0.11852606,-0.10126146,-0.05111515,-0.00102137,0.00011295,-0.000828 87,0.00049342,0.00080005,0.00007695,0.00042075,-0.00025400,0.00007000, 0.00003490,-0.00008602,-0.00007556,0.00013212,0.00001736,-0.00038963,0 .00115428,0.00037692,-0.00015004,0.12508427,0.00002529,0.00003166,-0.0 0062457,-0.00425514,-0.00143309,0.00056823,0.00075280,0.00020390,0.000 21686,-0.00014320,-0.00005032,0.00005311,0.00005863,0.00001268,0.00017 162,0.00004779,-0.00003302,-0.00002292,0.00011091,-0.00001750,0.000019 52,0.00009689,0.00019519,-0.00010484,0.00001690,-0.00014639,0.00004794 ,0.00000875,-0.00001504,0.00000988,-0.00000672,0.00000785,-0.00000066, 0.00000805,0.00000567,0.00000356,-0.00002520,-0.00000366,-0.00000146,- 0.00766793,-0.02319275,-0.00880853,-0.10165662,-0.19281675,-0.07871004 ,0.00197541,0.00329529,0.00160673,0.00052160,-0.00016399,0.00004367,0. 00020860,-0.00002274,-0.00034549,0.00010485,0.00022674,0.00001132,0.00 009956,0.00084584,-0.00042698,-0.00003091,0.00149171,0.00136670,0.1072 6619,0.21296159,0.00023041,-0.00005518,0.00008874,0.00117508,0.0003549 8,-0.00017887,-0.00002907,0.00010170,-0.00001182,0.00012214,0.00003050 ,-0.00005019,-0.00002304,-0.00002488,-0.00008050,0.00001033,0.00001118 ,0.00001777,-0.00006532,-0.00000066,-0.00002622,0.00002177,-0.00011508 ,0.00018141,-0.00000541,0.00007901,-0.00003913,-0.00001031,0.00000628, -0.00000524,0.00000555,-0.00000115,-0.00000017,-0.00000372,-0.00000780 ,-0.00000354,0.00000690,-0.00000446,-0.00000342,0.00365412,0.00817490, 0.00343200,-0.05038861,-0.07852913,-0.08969950,-0.01887975,-0.02565233 ,-0.01545674,-0.00117120,-0.00041750,0.00148268,0.00096937,0.00027812, -0.00001565,0.00006670,0.00046532,0.00016545,-0.00000108,0.00025115,0. 00145318,0.00085007,0.00061121,-0.00630959,0.05890144,0.08301595,0.099 15413,0.00027407,-0.00015633,-0.00018067,0.00140528,0.00153573,-0.0013 8355,-0.00077711,-0.00001510,-0.00019761,0.00045161,-0.00020707,-0.000 11170,-0.00013854,0.00001697,-0.00030306,-0.00002364,-0.00000821,0.000 13353,-0.00010246,-0.00001213,0.00001736,-0.00002571,0.00012356,0.0004 4854,-0.00003313,0.00001980,-0.00001395,-0.00001305,0.00000015,-0.0000 0647,0.00000689,0.00000061,0.00000459,-0.00000563,0.00002075,-0.000008 85,0.00000045,0.00000473,0.00000512,-0.01196526,0.00279273,0.00354204, -0.27817433,0.00446665,0.09090869,0.00332873,-0.00056298,-0.00102210,0 .00099529,0.00004479,-0.00022470,0.00016494,0.00004419,-0.00013809,0.0 0008852,0.00002175,-0.00027040,0.00006226,-0.00011772,0.00049659,0.000 69641,0.00016252,0.00029655,-0.01472081,-0.00008753,0.00549267,0.29761 008,-0.00109575,0.00054064,-0.00040679,-0.00176359,-0.00451822,0.00367 710,0.00222159,0.00125054,0.00008183,-0.00060881,0.00053349,0.00037889 ,0.00024183,-0.00018375,0.00044502,0.00004340,0.00001828,-0.00012280,0 .00029282,-0.00006020,-0.00002441,-0.00002550,-0.00023561,-0.00072310, -0.00000826,0.00006845,0.00005681,0.00001407,0.00000145,0.00001277,-0. 00001457,0.00002566,-0.00000915,0.00002989,-0.00005315,0.00002525,0.00 000756,-0.00000874,-0.00002423,0.03034475,-0.00955710,-0.00899621,0.00 329792,-0.04434396,-0.00411678,-0.00300988,-0.00068961,0.00026333,0.00 114402,-0.00006462,0.00016006,0.00039836,0.00019068,-0.00026511,-0.000 20633,0.00073793,0.00009815,-0.00020936,0.00005796,-0.00007596,0.00048 302,0.00016922,-0.00002336,-0.02328764,0.00112517,0.00939308,-0.007468 72,0.05167982,-0.00000997,-0.00009461,0.00041049,0.00105214,0.00081130 ,-0.00112107,-0.00126624,-0.00057740,-0.00038761,0.00056207,-0.0002808 5,-0.00022360,-0.00016016,0.00010799,-0.00033950,-0.00005669,-0.000013 17,0.00011128,-0.00014299,0.00002605,0.00006495,-0.00001180,0.00022735 ,0.00050563,-0.00004179,-0.00004377,-0.00001675,-0.00000951,-0.0000036 6,-0.00000547,0.00000916,-0.00001372,0.00001078,-0.00001270,0.00002884 ,-0.00001258,-0.00003587,0.00000544,0.00001328,-0.01006985,0.00456776, 0.00345311,0.08884845,-0.00447414,-0.08250610,0.03130812,-0.00126753,- 0.01102304,-0.00223249,0.00113234,-0.00680079,-0.00000481,0.00008071,0 .00007148,0.00205082,-0.00043879,-0.00064841,-0.00021945,0.00030593,0. 00075528,-0.00018858,-0.00043024,0.00137522,-0.01230883,0.00046591,0.0 0515791,-0.09734072,0.00114802,0.09067467,0.00048732,-0.00007977,-0.00 133887,-0.02507110,-0.02350977,-0.01155699,-0.00241998,0.00184381,0.00 295170,-0.00047533,0.00136200,-0.00085056,-0.00036979,-0.00032581,0.00 014002,0.00007288,0.00008439,0.00015003,-0.00007602,-0.00014844,-0.000 07252,0.00009438,-0.00045178,0.00043309,0.00006097,0.00011684,0.000030 09,-0.00001241,-0.00000859,-0.00001073,-0.00000334,0.00005492,-0.00000 524,-0.00007295,-0.00014757,-0.00005466,-0.00004412,-0.00001659,0.0000 5218,-0.12173580,-0.11230104,-0.05134430,0.00744433,0.01360463,0.00381 733,0.00069976,-0.00069359,0.00065945,0.00015843,0.00021905,-0.0001761 5,-0.00017148,0.00016861,-0.00008041,-0.00000642,-0.00001165,-0.000012 18,0.00000910,0.00010758,0.00036653,-0.00005856,-0.00023718,-0.0000763 4,-0.00068796,0.00268726,-0.00130237,0.00084825,-0.00038428,0.00051371 ,0.13994486,0.00002146,0.00075614,-0.00119688,0.00301391,0.00099941,0. 00119315,0.00042721,-0.00128653,-0.00021611,0.00042071,-0.00034494,-0. 00000810,0.00001815,0.00015410,-0.00015838,0.00001741,-0.00002620,0.00 001177,-0.00009974,-0.00014546,0.00000291,0.00022661,0.00021371,0.0003 3205,-0.00006626,0.00011921,-0.00010621,-0.00000058,0.00000018,0.00000 239,0.00001377,0.00002416,0.00000319,0.00001146,0.00003319,0.00000231, -0.00004124,-0.00003440,0.00001559,-0.11183300,-0.17178180,-0.07237620 ,-0.01300660,-0.02971016,-0.00798925,-0.00155998,0.00254841,-0.0011838 5,0.00045220,-0.00054934,0.00058816,0.00007593,0.00008382,-0.00011947, -0.00000962,-0.00003474,-0.00000903,0.00038232,0.00015878,-0.00049261, 0.00029586,0.00020857,0.00092779,0.00305080,-0.00348978,0.00222582,-0. 00026510,0.00193475,-0.00064190,0.11540125,0.19754818,-0.00066659,-0.0 0029111,-0.00264518,0.00106186,0.01040491,0.00610167,0.00265943,-0.001 67482,0.00041487,-0.00096288,-0.00070822,0.00041380,0.00032990,0.00037 768,0.00072346,0.00008758,-0.00000940,-0.00037986,-0.00008436,0.000566 05,0.00019121,-0.00012275,0.00018283,-0.00149219,-0.00001657,-0.000622 72,0.00068968,0.00001169,-0.00003027,0.00001069,-0.00005670,-0.0001725 1,0.00001687,0.00002453,0.00006316,0.00001773,-0.00002107,-0.00006055, 0.00001011,-0.04726080,-0.07352209,-0.08704397,0.00252196,0.00868258,0 .00253189,0.00099255,0.00097899,0.00070739,0.00111529,-0.00072558,0.00 033895,-0.00025901,0.00017639,-0.00009605,0.00000702,0.00009728,-0.000 04555,0.00001802,-0.00010067,0.00034519,-0.00034408,-0.00011733,0.0000 9766,-0.00053520,0.00133541,0.00023381,0.00023459,-0.00072242,-0.00003 721,0.05717950,0.07831244,0.09019723,-0.00604813,0.00073709,0.00099701 ,0.00354926,-0.00229975,0.03454415,0.00040351,0.00034659,-0.00176735,0 .00097124,0.00014503,0.00008579,-0.00011749,-0.00010507,-0.00073395,-0 .00011794,-0.00000152,0.00038065,0.00031095,-0.00018179,-0.00032158,-0 .00270410,0.00003460,0.00054477,-0.00329351,0.00004152,-0.00300997,-0. 00002236,0.00001604,-0.00002200,0.00005343,0.00004655,-0.00003241,0.00 001012,-0.00001202,0.00001219,0.00017882,-0.00001366,-0.00001939,-0.05 148672,-0.00315851,0.00348656,-0.00006833,-0.00000120,-0.01424855,-0.0 0091350,0.00317673,-0.00013442,-0.00038445,0.00044984,-0.00036189,0.00 009824,-0.00009201,0.00002011,0.00006417,-0.00004985,-0.00004123,0.000 28533,0.00028945,-0.00102468,0.00008153,-0.00002992,0.00047796,0.00044 638,-0.00032535,0.00055766,0.00010177,-0.00053035,-0.00023102,0.000585 70,0.00235488,-0.01777653,0.05792554,0.00118487,0.00306387,-0.00098934 ,0.00042137,-0.00233722,-0.00317577,-0.00045350,-0.00142952,-0.0001494 4,0.00017227,0.00004308,-0.00009964,0.00002204,0.00009183,-0.00006884, 0.00003382,-0.00003598,-0.00003322,-0.00010160,-0.00036180,-0.00002410 ,0.00006559,-0.00000428,0.00039215,-0.00004855,0.00158429,-0.00019629, -0.00000183,0.00006134,-0.00000163,0.00001590,0.00008608,-0.00000533,- 0.00000146,-0.00000630,0.00000008,-0.00001915,-0.00008152,0.00000475,- 0.00432410,-0.04634853,0.01490163,0.00088957,-0.00296634,0.02805102,0. 00183047,-0.00449563,0.00008516,0.00071889,-0.00055332,-0.00100562,-0. 00002848,-0.00005455,0.00001918,-0.00014941,0.00023502,-0.00003990,0.0 0001206,-0.00013693,0.00145049,0.00016531,0.00009077,0.00012441,-0.000 95565,0.00095350,-0.00028238,-0.00025910,0.00119809,-0.00049197,0.0013 0569,0.00191306,-0.02258559,-0.00105170,0.04859428,0.00253210,-0.00017 107,0.00093918,0.00068688,-0.00002722,-0.01109754,0.00014457,-0.000154 07,-0.00074207,-0.00033380,0.00005655,0.00008406,0.00013811,0.00000804 ,0.00036714,-0.00006932,-0.00005409,-0.00032575,-0.00046135,-0.0002763 2,0.00059794,-0.00286405,0.00005044,-0.00166551,-0.00352431,0.00026368 ,0.00005595,0.00000159,0.00001812,-0.00001002,-0.00006691,0.00008608,0 .00002971,0.00001499,-0.00000037,0.00001587,-0.00010205,-0.00002856,-0 .00000996,0.00910253,0.01340348,-0.32226193,-0.00063764,0.00073407,-0. 00734110,-0.00092022,0.00187009,0.00116456,-0.00013985,-0.00015494,0.0 0026836,0.00002682,0.00001997,-0.00001902,-0.00004206,0.00001661,0.000 00876,0.00017523,-0.00004925,-0.00055017,0.00004341,-0.00004141,0.0002 3644,0.00032414,0.00011568,0.00049424,-0.00037477,-0.00012095,0.000424 80,-0.00018064,0.00058680,-0.01049014,-0.00320162,-0.01650404,0.350050 87,-0.27442161,0.03052040,0.10210077,0.00364626,-0.00117606,0.00073343 ,-0.00116808,0.00004097,0.00078649,-0.00263148,-0.00002789,-0.00288983 ,0.00025055,-0.00038963,-0.00041980,-0.00018469,-0.00004576,-0.0000365 3,0.00007359,-0.00002838,0.00005953,0.00013486,0.00010649,0.00002591,- 0.00002666,-0.00003556,-0.00001366,0.00002442,-0.00000592,0.00000914,0 .00000276,0.00009814,-0.00004986,-0.00001801,0.00002691,-0.00000184,-0 .00279888,0.00019495,-0.00374829,0.00112798,0.00019406,-0.00046863,-0. 00004481,-0.00001076,-0.00024433,0.00064268,0.00258857,-0.00162445,-0. 01021426,0.00132486,0.00365804,0.00077202,-0.00000168,0.00013304,0.000 11549,-0.00029404,-0.00037869,-0.00065558,0.00013816,0.00056889,0.0004 0632,-0.00007225,-0.00008180,0.00001514,-0.00001655,0.00006154,-0.0000 1715,0.00000731,-0.00001606,0.00027367,0.00011048,-0.00023217,0.000169 86,0.00029053,-0.00018134,0.30069351,0.03101762,-0.05054147,-0.0186991 8,-0.00043384,-0.00236017,0.00090928,-0.00041026,-0.00139692,-0.000229 79,0.00055809,-0.00004047,-0.00007528,-0.00011616,-0.00034292,0.000013 60,0.00002142,-0.00003082,0.00002849,-0.00011634,0.00009564,0.00005023 ,0.00000551,0.00006588,0.00026183,-0.00000077,-0.00007981,0.00000227,- 0.00000163,-0.00000689,-0.00000120,0.00000490,0.00008306,0.00001907,0. 00000004,0.00006025,-0.00000668,-0.00022335,0.00158265,0.00006687,-0.0 0050164,0.00319949,0.00077892,-0.00070526,-0.00039922,0.00109174,0.000 48728,-0.00434605,0.00204132,0.02573325,-0.00506856,-0.00966402,-0.000 59359,0.00089433,-0.00083444,-0.00051903,0.00119995,-0.00008909,0.0013 1740,-0.00022624,-0.00053423,0.00018884,0.00009009,0.00009468,0.000006 80,-0.00006317,-0.00002711,-0.00008309,0.00022533,-0.00013191,0.000874 38,0.00015157,-0.00008904,0.00006814,0.00069520,0.00027200,-0.03644718 ,0.05279753,0.09652155,-0.01675823,-0.09513410,0.03440025,-0.00453374, -0.01117158,-0.00105663,0.00060384,0.00079692,0.00048506,-0.00014231,- 0.00170194,-0.00029947,0.00003153,0.00063946,0.00040781,-0.00001855,-0 .00026416,-0.00081469,-0.00005259,0.00017225,0.00044955,0.00015449,0.0 0089765,0.00006738,0.00001616,0.00019381,0.00000553,-0.00001059,0.0000 0215,-0.00000854,0.00000973,0.00008339,-0.00002297,0.00000321,-0.00001 327,-0.00320599,-0.00005631,-0.00043705,-0.00199009,0.00012489,-0.0063 7254,-0.00044297,0.00052291,-0.00022537,-0.00064907,0.00254039,-0.0005 4120,-0.01134402,0.00089224,0.00490704,0.00043376,-0.00042278,0.000227 76,-0.00023749,-0.00049075,0.00040922,-0.00068061,0.00036803,0.0004800 6,0.00032765,-0.00004181,-0.00008767,0.00005005,-0.00008546,0.00007270 ,-0.00000479,-0.00006257,0.00009976,-0.00016734,0.00009687,0.00000258, 0.00179674,-0.00022787,-0.00053031,-0.10461347,0.01492535,0.10307965,- 0.13922347,-0.11664572,-0.03955080,-0.00232217,-0.00011367,-0.00845149 ,0.00195092,-0.00091855,0.00087253,-0.00111398,0.00008917,0.00039926,0 .00011456,0.00043590,-0.00019495,-0.00022211,0.00005061,0.00021135,0.0 0072771,0.00018021,-0.00014627,-0.00037417,-0.00019142,-0.00097229,0.0 0000965,-0.00006788,-0.00004250,-0.00000659,0.00000208,-0.00000321,-0. 00001498,-0.00013894,-0.00004334,0.00000600,-0.00003118,0.00000554,0.0 0056401,-0.00056687,-0.00020321,-0.00294825,-0.00005073,0.00080007,0.0 0065356,-0.00057094,0.00096074,0.00125076,0.00074509,0.00063122,0.0055 2443,0.01172072,0.00197964,-0.00029860,0.00207653,-0.00064740,0.000296 18,-0.00069667,0.00049337,0.00041366,-0.00007346,-0.00012916,-0.000038 32,-0.00021379,-0.00032468,-0.00022168,0.00022568,-0.00024587,-0.00003 771,0.00008650,0.00001506,0.00052559,0.00058770,0.00209480,-0.00007934 ,0.00026615,-0.00009044,-0.01616790,-0.02013155,-0.00940722,0.15103222 ,-0.11572305,-0.17097783,-0.06529236,0.00072459,-0.00090919,0.00154089 ,-0.00010411,-0.00104326,0.00021085,0.00053124,0.00015185,0.00002643,- 0.00006182,-0.00019842,-0.00006803,0.00004891,-0.00002397,-0.00000389, -0.00019375,0.00012213,0.00004772,0.00009618,-0.00018977,0.00047919,-0 .00000186,-0.00003378,-0.00004271,0.00000167,0.00002113,0.00000450,0.0 0001050,0.00004061,0.00001274,0.00000023,0.00000187,-0.00000248,-0.000 15954,0.00018023,-0.00000906,-0.00089513,0.00085347,0.00043956,0.00062 800,-0.00050177,0.00016640,-0.00160308,0.00242878,-0.00118548,-0.01379 969,-0.02947474,-0.00639907,0.00297691,-0.00343564,0.00223419,-0.00055 527,0.00198856,-0.00013306,-0.00030069,0.00022771,0.00052882,0.0009733 0,0.00015027,-0.00007668,-0.00006844,0.00009141,0.00011846,-0.00001187 ,-0.00004249,-0.00000397,0.00048565,0.00055607,0.00025457,0.00014627,0 .00020152,0.00008069,0.00290983,0.00376173,0.00261391,0.12394504,0.196 05351,-0.04371077,-0.06506782,-0.07036026,-0.02257492,-0.02579817,-0.0 1473865,0.00119791,0.00206848,-0.00419930,0.00089349,-0.00056665,-0.00 022197,-0.00015843,-0.00033370,0.00005359,0.00027758,0.00006278,-0.000 08708,-0.00033450,-0.00046847,-0.00034207,-0.00082402,0.00161237,0.000 15747,0.00002848,0.00000602,-0.00004428,-0.00009112,-0.00016144,-0.000 03656,0.00000215,0.00011669,0.00001207,-0.00001905,0.00000407,-0.00000 940,-0.00016888,0.00035890,0.00012561,0.00016865,0.00002614,0.00069306 ,-0.00040944,0.00053138,-0.00020375,0.00047488,-0.00121866,0.00027603, 0.00614164,0.01146631,0.00421637,-0.00148407,0.00228725,-0.00020969,0. 00075815,-0.00022517,0.00046104,0.00021674,0.00010542,-0.00012829,-0.0 0015152,-0.00017116,0.00013573,-0.00004600,0.00007886,-0.00005345,0.00 000116,-0.00004646,-0.00000651,0.00093565,0.00019674,-0.00081465,0.000 02299,0.00085210,0.00030564,0.00686398,0.00982629,0.00441479,0.0519892 6,0.06445788,0.08060453\\-0.00000015,0.00001247,-0.00000687,0.00000118 ,-0.00000216,0.00000090,0.00000169,-0.00001546,0.00000197,0.00000349,0 .00000609,0.00000010,0.00000175,0.00000043,0.00000170,-0.00000196,-0.0 0000390,-0.00000108,0.00000227,0.00000038,0.00000091,0.00000176,0.0000 0624,0.00000270,0.00000491,0.00000082,0.00000042,0.00000032,0.00000016 ,0.00000020,0.00000033,0.00000137,0.00000014,0.00000031,0.00000016,0.0 0000021,0.00000235,0.00000104,0.00000429,-0.00000574,0.00001293,0.0000 0157,-0.00000381,-0.00000170,0.00000327,0.00000523,0.00000319,0.000003 29,0.00000143,-0.00000213,-0.00000464,-0.00000760,-0.00000527,-0.00000 028,0.00000227,-0.00000158,-0.00000483,-0.00000513,0.00000147,-0.00000 348,0.00000366,0.00000112,0.00000236,-0.00000349,-0.00000561,-0.000006 47,-0.00000363,-0.00000109,0.00000407,-0.00000048,-0.00000294,-0.00000 025,0.00000318,-0.00000182,-0.00000516,-0.00000359,-0.00000126,0.00000 506,-0.00000057,-0.00000293,-0.00000011\\\@ The archive entry for this job was punched. ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 1 hours 24 minutes 21.3 seconds. Elapsed time: 0 days 0 hours 5 minutes 18.5 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 09:43:37 2025.