Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199121/Gau-1598812.inp" -scrdir="/scratch/webmo-1704971/199121/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1598813. 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 2-Jan-2025 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; ------------------------------------------------------------------- C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 36 deg ------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 C 11 B12 6 A11 7 D10 0 H 13 B13 11 A12 6 D11 0 H 13 B14 11 A13 6 D12 0 H 13 B15 11 A14 6 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 8 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 2 B21 1 A20 19 D19 0 H 22 B22 2 A21 3 D20 0 H 21 B23 22 A22 2 D21 0 C 20 B24 21 A23 22 D22 0 H 25 B25 20 A24 21 D23 0 H 25 B26 20 A25 21 D24 0 H 25 B27 20 A26 21 D25 0 H 19 B28 20 A27 21 D26 0 H 1 B29 19 A28 20 D27 0 Variables: B1 1.39979 B2 1.48071 B3 1.4002 B4 1.38752 B5 1.39789 B6 1.39924 B7 1.38344 B8 1.08324 B9 1.08249 B10 1.49558 B11 1.21669 B12 1.51645 B13 1.09311 B14 1.08779 B15 1.0931 B16 1.08254 B17 1.08313 B18 1.38814 B19 1.39618 B20 1.39592 B21 1.39956 B22 1.08353 B23 1.08479 B24 1.50711 B25 1.09163 B26 1.09474 B27 1.09147 B28 1.08482 B29 1.08347 A1 121.16701 A2 121.05212 A3 121.06973 A4 120.78314 A5 118.36611 A6 120.81226 A7 119.40515 A8 118.34188 A9 118.78949 A10 120.70396 A11 118.96172 A12 110.95842 A13 108.69063 A14 110.95725 A15 118.8329 A16 119.55733 A17 121.08004 A18 121.28833 A19 117.65825 A20 117.60588 A21 119.63099 A22 119.24832 A23 121.19827 A24 111.42541 A25 110.99605 A26 111.40436 A27 119.47221 A28 119.27034 D1 -142.1449 D2 179.91926 D3 -0.01081 D4 0.03399 D5 -0.0326 D6 178.46189 D7 179.4221 D8 179.98521 D9 0.04037 D10 -179.88303 D11 59.57628 D12 179.90656 D13 -59.76345 D14 -179.42488 D15 -178.4341 D16 179.93539 D17 0.17464 D18 0.17968 D19 -0.26953 D20 1.70464 D21 -179.03448 D22 178.49502 D23 149.16695 D24 -91.27556 D25 28.32133 D26 179.89733 D27 178.77702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 estimate D2E/DX2 ! ! R2 R(1,19) 1.3881 estimate D2E/DX2 ! ! R3 R(1,30) 1.0835 estimate D2E/DX2 ! ! R4 R(2,3) 1.4807 estimate D2E/DX2 ! ! R5 R(2,22) 1.3996 estimate D2E/DX2 ! ! R6 R(3,4) 1.4002 estimate D2E/DX2 ! ! R7 R(3,8) 1.4035 estimate D2E/DX2 ! ! R8 R(4,5) 1.3875 estimate D2E/DX2 ! ! R9 R(4,18) 1.0831 estimate D2E/DX2 ! ! R10 R(5,6) 1.3979 estimate D2E/DX2 ! ! R11 R(5,17) 1.0825 estimate D2E/DX2 ! ! R12 R(6,7) 1.3992 estimate D2E/DX2 ! ! R13 R(6,11) 1.4956 estimate D2E/DX2 ! ! R14 R(7,8) 1.3834 estimate D2E/DX2 ! ! R15 R(7,10) 1.0825 estimate D2E/DX2 ! ! R16 R(8,9) 1.0832 estimate D2E/DX2 ! ! R17 R(11,12) 1.2167 estimate D2E/DX2 ! ! R18 R(11,13) 1.5165 estimate D2E/DX2 ! ! R19 R(13,14) 1.0931 estimate D2E/DX2 ! ! R20 R(13,15) 1.0878 estimate D2E/DX2 ! ! R21 R(13,16) 1.0931 estimate D2E/DX2 ! ! R22 R(19,20) 1.3962 estimate D2E/DX2 ! ! R23 R(19,29) 1.0848 estimate D2E/DX2 ! ! R24 R(20,21) 1.3959 estimate D2E/DX2 ! ! R25 R(20,25) 1.5071 estimate D2E/DX2 ! ! R26 R(21,22) 1.3884 estimate D2E/DX2 ! ! R27 R(21,24) 1.0848 estimate D2E/DX2 ! ! R28 R(22,23) 1.0835 estimate D2E/DX2 ! ! R29 R(25,26) 1.0916 estimate D2E/DX2 ! ! R30 R(25,27) 1.0947 estimate D2E/DX2 ! ! R31 R(25,28) 1.0915 estimate D2E/DX2 ! ! A1 A(2,1,19) 121.08 estimate D2E/DX2 ! ! A2 A(2,1,30) 119.635 estimate D2E/DX2 ! ! A3 A(19,1,30) 119.2703 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.167 estimate D2E/DX2 ! ! A5 A(1,2,22) 117.6059 estimate D2E/DX2 ! ! A6 A(3,2,22) 121.2268 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.0521 estimate D2E/DX2 ! ! A8 A(2,3,8) 121.101 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.8469 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0697 estimate D2E/DX2 ! ! A11 A(3,4,18) 119.5573 estimate D2E/DX2 ! ! A12 A(5,4,18) 119.3543 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.7831 estimate D2E/DX2 ! ! A14 A(4,5,17) 118.8329 estimate D2E/DX2 ! ! A15 A(6,5,17) 120.3813 estimate D2E/DX2 ! ! A16 A(5,6,7) 118.3661 estimate D2E/DX2 ! ! A17 A(5,6,11) 122.8444 estimate D2E/DX2 ! ! A18 A(7,6,11) 118.7895 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.8123 estimate D2E/DX2 ! ! A20 A(6,7,10) 118.3419 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.8436 estimate D2E/DX2 ! ! A22 A(3,8,7) 121.1219 estimate D2E/DX2 ! ! A23 A(3,8,9) 119.4551 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.4051 estimate D2E/DX2 ! ! A25 A(6,11,12) 120.704 estimate D2E/DX2 ! ! A26 A(6,11,13) 118.9617 estimate D2E/DX2 ! ! A27 A(12,11,13) 120.3343 estimate D2E/DX2 ! ! A28 A(11,13,14) 110.9584 estimate D2E/DX2 ! ! A29 A(11,13,15) 108.6906 estimate D2E/DX2 ! ! A30 A(11,13,16) 110.9573 estimate D2E/DX2 ! ! A31 A(14,13,15) 109.3951 estimate D2E/DX2 ! ! A32 A(14,13,16) 107.4195 estimate D2E/DX2 ! ! A33 A(15,13,16) 109.3954 estimate D2E/DX2 ! ! A34 A(1,19,20) 121.2883 estimate D2E/DX2 ! ! A35 A(1,19,29) 119.2389 estimate D2E/DX2 ! ! A36 A(20,19,29) 119.4722 estimate D2E/DX2 ! ! A37 A(19,20,21) 117.6582 estimate D2E/DX2 ! ! A38 A(19,20,25) 121.1347 estimate D2E/DX2 ! ! A39 A(21,20,25) 121.1983 estimate D2E/DX2 ! ! A40 A(20,21,22) 121.2811 estimate D2E/DX2 ! ! A41 A(20,21,24) 119.4677 estimate D2E/DX2 ! ! A42 A(22,21,24) 119.2483 estimate D2E/DX2 ! ! A43 A(2,22,21) 121.0847 estimate D2E/DX2 ! ! A44 A(2,22,23) 119.631 estimate D2E/DX2 ! ! A45 A(21,22,23) 119.2575 estimate D2E/DX2 ! ! A46 A(20,25,26) 111.4254 estimate D2E/DX2 ! ! A47 A(20,25,27) 110.9961 estimate D2E/DX2 ! ! A48 A(20,25,28) 111.4044 estimate D2E/DX2 ! ! A49 A(26,25,27) 107.3275 estimate D2E/DX2 ! ! A50 A(26,25,28) 108.1233 estimate D2E/DX2 ! ! A51 A(27,25,28) 107.3698 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 179.9354 estimate D2E/DX2 ! ! D2 D(19,1,2,22) -0.2695 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 1.338 estimate D2E/DX2 ! ! D4 D(30,1,2,22) -178.8669 estimate D2E/DX2 ! ! D5 D(2,1,19,20) 0.1746 estimate D2E/DX2 ! ! D6 D(2,1,19,29) -179.5437 estimate D2E/DX2 ! ! D7 D(30,1,19,20) 178.777 estimate D2E/DX2 ! ! D8 D(30,1,19,29) -0.9413 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -142.1449 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 37.7863 estimate D2E/DX2 ! ! D11 D(22,2,3,4) 38.0675 estimate D2E/DX2 ! ! D12 D(22,2,3,8) -142.0013 estimate D2E/DX2 ! ! D13 D(1,2,22,21) 0.0123 estimate D2E/DX2 ! ! D14 D(1,2,22,23) -178.0903 estimate D2E/DX2 ! ! D15 D(3,2,22,21) 179.8073 estimate D2E/DX2 ! ! D16 D(3,2,22,23) 1.7046 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 179.9193 estimate D2E/DX2 ! ! D18 D(2,3,4,18) 1.4993 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -0.0141 estimate D2E/DX2 ! ! D20 D(8,3,4,18) -178.4341 estimate D2E/DX2 ! ! D21 D(2,3,8,7) -179.9178 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 1.629 estimate D2E/DX2 ! ! D23 D(4,3,8,7) 0.0156 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -178.4376 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0108 estimate D2E/DX2 ! ! D26 D(3,4,5,17) -179.4249 estimate D2E/DX2 ! ! D27 D(18,4,5,6) 178.4123 estimate D2E/DX2 ! ! D28 D(18,4,5,17) -1.0018 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.034 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.9846 estimate D2E/DX2 ! ! D31 D(17,5,6,7) 179.439 estimate D2E/DX2 ! ! D32 D(17,5,6,11) -0.5796 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -0.0326 estimate D2E/DX2 ! ! D34 D(5,6,7,10) 179.4221 estimate D2E/DX2 ! ! D35 D(11,6,7,8) 179.9852 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.5601 estimate D2E/DX2 ! ! D37 D(5,6,11,12) -179.941 estimate D2E/DX2 ! ! D38 D(5,6,11,13) 0.1356 estimate D2E/DX2 ! ! D39 D(7,6,11,12) 0.0404 estimate D2E/DX2 ! ! D40 D(7,6,11,13) -179.883 estimate D2E/DX2 ! ! D41 D(6,7,8,3) 0.008 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 178.4619 estimate D2E/DX2 ! ! D43 D(10,7,8,3) -179.433 estimate D2E/DX2 ! ! D44 D(10,7,8,9) -0.9791 estimate D2E/DX2 ! ! D45 D(6,11,13,14) 59.5763 estimate D2E/DX2 ! ! D46 D(6,11,13,15) 179.9066 estimate D2E/DX2 ! ! D47 D(6,11,13,16) -59.7635 estimate D2E/DX2 ! ! D48 D(12,11,13,14) -120.3474 estimate D2E/DX2 ! ! D49 D(12,11,13,15) -0.0171 estimate D2E/DX2 ! ! D50 D(12,11,13,16) 120.3129 estimate D2E/DX2 ! ! D51 D(1,19,20,21) 0.1797 estimate D2E/DX2 ! ! D52 D(1,19,20,25) -178.7541 estimate D2E/DX2 ! ! D53 D(29,19,20,21) 179.8973 estimate D2E/DX2 ! ! D54 D(29,19,20,25) 0.9636 estimate D2E/DX2 ! ! D55 D(19,20,21,22) -0.438 estimate D2E/DX2 ! ! D56 D(19,20,21,24) 178.9435 estimate D2E/DX2 ! ! D57 D(25,20,21,22) 178.495 estimate D2E/DX2 ! ! D58 D(25,20,21,24) -2.1235 estimate D2E/DX2 ! ! D59 D(19,20,25,26) -31.9371 estimate D2E/DX2 ! ! D60 D(19,20,25,27) 87.6204 estimate D2E/DX2 ! ! D61 D(19,20,25,28) -152.7827 estimate D2E/DX2 ! ! D62 D(21,20,25,26) 149.167 estimate D2E/DX2 ! ! D63 D(21,20,25,27) -91.2756 estimate D2E/DX2 ! ! D64 D(21,20,25,28) 28.3213 estimate D2E/DX2 ! ! D65 D(20,21,22,2) 0.3484 estimate D2E/DX2 ! ! D66 D(20,21,22,23) 178.458 estimate D2E/DX2 ! ! D67 D(24,21,22,2) -179.0345 estimate D2E/DX2 ! ! D68 D(24,21,22,23) -0.9249 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= 160 maximum allowed number of steps= 180. 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 1.399793 3 6 0 1.266986 0.000000 2.166111 4 6 0 1.394818 -0.736122 3.350313 5 6 0 2.582421 -0.737706 4.067810 6 6 0 3.686170 -0.002415 3.626019 7 6 0 3.563317 0.735284 2.443402 8 6 0 2.378814 0.736317 1.728657 9 1 0 2.300707 1.335378 0.829533 10 1 0 4.415190 1.312106 2.106697 11 6 0 4.987551 0.028584 4.362355 12 8 0 5.923318 0.683281 3.942762 13 6 0 5.125858 -0.771616 5.643049 14 1 0 4.952500 -1.835285 5.460146 15 1 0 6.130956 -0.631554 6.034780 16 1 0 4.396724 -0.444750 6.388965 17 1 0 2.644310 -1.327212 4.973651 18 1 0 0.562488 -1.334616 3.699882 19 6 0 -1.188867 -0.001341 -0.716606 20 6 0 -2.425809 0.000901 -0.069084 21 6 0 -2.426460 0.008423 1.326813 22 6 0 -1.240218 0.004436 2.048330 23 1 0 -1.278637 0.035960 3.130724 24 1 0 -3.371021 0.027758 1.859921 25 6 0 -3.714348 -0.028613 -0.850222 26 1 0 -3.613250 0.489159 -1.805916 27 1 0 -4.017862 -1.057759 -1.067469 28 1 0 -4.528016 0.440607 -0.294277 29 1 0 -1.154020 -0.008841 -1.800845 30 1 0 0.941488 -0.021991 -0.535746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399793 0.000000 3 C 2.509440 1.480708 0.000000 4 C 3.702971 2.508370 1.400198 0.000000 5 C 4.874443 3.785687 2.427147 1.387518 0.000000 6 C 5.170674 4.306267 2.825560 2.421701 1.397890 7 C 4.382703 3.785101 2.427070 2.773069 2.402199 8 C 3.031365 2.511786 1.403456 2.401270 2.772335 9 H 2.786505 2.720603 2.153661 3.386161 3.855319 10 H 5.064948 4.659962 3.411209 3.855447 3.377386 11 C 6.626207 5.801143 4.320522 3.810084 2.541379 12 O 7.148282 6.482226 5.030387 4.782574 3.632689 13 C 7.662494 6.698883 5.251227 4.379333 2.991922 14 H 7.596625 6.661981 5.272756 4.279796 2.959822 15 H 8.625894 7.711718 6.246893 5.445026 4.058613 16 H 7.768388 6.664895 5.274994 4.281325 2.960621 17 H 5.787147 4.639647 3.397175 2.132098 1.082540 18 H 3.973250 2.718088 2.151737 1.083128 2.138178 19 C 1.388140 2.427458 3.786987 4.873927 6.136407 20 C 2.426793 2.835869 4.316576 5.180026 6.537722 21 C 2.765540 2.427572 3.787616 4.387603 5.758356 22 C 2.394539 1.399557 2.509973 3.031006 4.386530 23 H 3.381957 2.152284 2.722493 2.791360 4.047773 24 H 3.850177 3.402392 4.648186 5.051534 6.395638 25 C 3.810522 4.342784 5.823467 6.651965 8.021170 26 H 4.068929 4.855041 6.311337 7.291691 8.625091 27 H 4.289704 4.832127 6.285261 6.994094 8.368827 28 H 4.558910 4.854579 6.311076 7.053204 8.424639 29 H 2.138897 3.402341 4.647374 5.793094 6.995238 30 H 1.083470 2.152486 2.721482 3.977053 4.939397 6 7 8 9 10 6 C 0.000000 7 C 1.399241 0.000000 8 C 2.419687 1.383441 0.000000 9 H 3.395517 2.135152 1.083236 0.000000 10 H 2.137235 1.082489 2.149715 2.470371 0.000000 11 C 1.495575 2.492037 3.773958 4.626843 2.657634 12 O 2.361215 2.796496 4.179543 4.820865 2.457845 13 C 2.594761 3.866526 5.014238 5.965807 4.165661 14 H 2.885659 4.199809 5.211622 6.207068 4.630376 15 H 3.489259 4.621581 5.873018 6.755312 4.706538 16 H 2.886940 4.201728 5.213957 6.202373 4.628682 17 H 2.157932 3.391257 3.854689 4.937729 4.280355 18 H 3.396705 3.855931 3.387260 4.288261 4.938288 19 C 6.528735 5.754261 4.387687 4.044068 6.411057 20 C 7.142134 6.536171 5.182385 4.992824 7.297435 21 C 6.530751 6.136165 4.876676 4.934997 7.008280 22 C 5.172857 4.874851 3.706107 3.974295 5.804916 23 H 4.989599 4.940241 3.979100 4.449232 5.924260 24 H 7.274885 6.994719 5.794816 5.911012 7.895286 25 C 8.648993 8.024706 6.660507 6.392412 8.753873 26 H 9.112030 8.343884 6.961259 6.529667 8.968926 27 H 9.082658 8.544910 7.207946 7.017836 9.317079 28 H 9.112509 8.547010 7.203055 6.978181 9.300813 29 H 7.271748 6.389102 5.049114 4.545431 6.930360 30 H 4.985373 4.040145 2.787195 2.356674 4.563872 11 12 13 14 15 11 C 0.000000 12 O 1.216695 0.000000 13 C 1.516452 2.375636 0.000000 14 H 2.163419 3.096469 1.093114 0.000000 15 H 2.130766 2.479606 1.087792 1.779868 0.000000 16 H 2.163393 3.096265 1.093100 1.762152 1.779861 17 H 2.775363 3.982048 2.629612 2.412997 3.710342 18 H 4.677432 5.733184 4.991715 4.756197 6.078971 19 C 7.996555 8.530041 8.995237 8.901236 9.977886 20 C 8.636916 9.288082 9.500154 9.401245 10.529738 21 C 8.011397 8.775956 8.733605 8.656370 9.787946 22 C 6.643824 7.440830 7.351951 7.305807 8.404194 23 H 6.386085 7.276441 6.926869 6.910487 7.986313 24 H 8.725131 9.547391 9.335310 9.258161 10.399601 25 C 10.143830 10.787219 10.993811 10.871939 12.028999 26 H 10.594030 11.136925 11.551997 11.470430 12.557152 27 H 10.571688 11.267683 11.345508 11.121227 12.394438 28 H 10.601886 11.280149 11.398184 11.321362 12.442675 29 H 8.700881 9.140939 9.768841 9.661649 10.717074 30 H 6.353312 6.735953 7.499893 7.438210 8.394877 16 17 18 19 20 16 H 0.000000 17 H 2.419258 0.000000 18 H 4.767011 2.440600 0.000000 19 C 9.049010 6.987861 4.934596 0.000000 20 C 9.404890 7.273181 4.991856 1.396179 0.000000 21 C 8.508031 6.387179 4.045864 2.388994 1.395917 22 C 7.128674 5.041860 2.787549 2.765419 2.426743 23 H 6.561779 4.543582 2.364775 3.848558 3.399412 24 H 9.004075 6.907638 4.551265 3.376557 2.148303 25 C 10.879728 8.719885 6.379688 2.529160 1.507110 26 H 11.497301 9.403126 7.146800 2.702743 2.159860 27 H 11.259638 8.997348 6.616939 3.040121 2.156888 28 H 11.184836 9.072955 6.709541 3.394642 2.159473 29 H 9.903220 7.877766 5.912874 1.084824 2.148613 30 H 7.750420 5.912416 4.450525 2.138119 3.399557 21 22 23 24 25 21 C 0.000000 22 C 1.388442 0.000000 23 H 2.138305 1.083534 0.000000 24 H 1.084792 2.139244 2.448076 0.000000 25 C 2.529725 3.811039 4.667417 2.732385 0.000000 26 H 3.384312 4.552082 5.479618 3.702692 1.091632 27 H 3.066250 4.307176 5.130730 3.188473 1.094741 28 H 2.689099 4.060501 4.738442 2.479849 1.091465 29 H 3.376632 3.850162 4.933346 4.279911 2.731182 30 H 3.848782 3.382009 4.286644 4.933501 4.666450 26 27 28 29 30 26 H 0.000000 27 H 1.761242 0.000000 28 H 1.767542 1.761585 0.000000 29 H 2.509152 3.136824 3.722311 0.000000 30 H 4.756075 5.094183 5.494340 2.447816 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206124 -1.097274 0.468215 2 6 0 -1.469151 -0.005821 -0.006151 3 6 0 0.011432 -0.024556 -0.010331 4 6 0 0.749159 1.126855 0.290610 5 6 0 2.136564 1.109289 0.288421 6 6 0 2.836741 -0.061948 -0.014977 7 6 0 2.104071 -1.215165 -0.316901 8 6 0 0.720754 -1.196745 -0.314512 9 1 0 0.176430 -2.096019 -0.576080 10 1 0 2.646645 -2.119473 -0.561079 11 6 0 4.330546 -0.133011 -0.030548 12 8 0 4.900212 -1.173459 -0.301282 13 6 0 5.128465 1.113806 0.298691 14 1 0 4.892855 1.474891 1.303183 15 1 0 6.188128 0.875154 0.239926 16 1 0 4.898829 1.921183 -0.401506 17 1 0 2.670563 2.017921 0.535661 18 1 0 0.230137 2.040232 0.554285 19 6 0 -3.594113 -1.077246 0.472535 20 6 0 -4.304802 0.028396 0.001590 21 6 0 -3.570491 1.114162 -0.478499 22 6 0 -2.182108 1.101340 -0.480117 23 1 0 -1.645143 1.951567 -0.883638 24 1 0 -4.092981 1.981642 -0.867416 25 6 0 -5.811288 0.057695 0.033569 26 1 0 -6.232427 -0.940801 -0.097988 27 1 0 -6.175893 0.441697 0.991726 28 1 0 -6.213887 0.701937 -0.750117 29 1 0 -4.135268 -1.936646 0.853885 30 1 0 -1.687616 -1.964269 0.859847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2340293 0.2019834 0.1887694 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4559934091 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.50D-07 NBFU= 513 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459121441 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11066 -10.26307 -10.20080 -10.19225 -10.19145 Alpha occ. eigenvalues -- -10.19120 -10.18869 -10.18576 -10.18416 -10.18353 Alpha occ. eigenvalues -- -10.18278 -10.18256 -10.17965 -10.17950 -10.17510 Alpha occ. eigenvalues -- -10.17497 -1.04479 -0.88549 -0.86563 -0.80647 Alpha occ. eigenvalues -- -0.77078 -0.76381 -0.75612 -0.73905 -0.69694 Alpha occ. eigenvalues -- -0.63843 -0.63282 -0.60685 -0.59043 -0.56274 Alpha occ. eigenvalues -- -0.53315 -0.49322 -0.48758 -0.47333 -0.46473 Alpha occ. eigenvalues -- -0.45395 -0.45003 -0.44345 -0.43776 -0.43175 Alpha occ. eigenvalues -- -0.42878 -0.42417 -0.40156 -0.40017 -0.38936 Alpha occ. eigenvalues -- -0.38070 -0.37249 -0.36100 -0.35636 -0.35392 Alpha occ. eigenvalues -- -0.34508 -0.28525 -0.27040 -0.26620 -0.25768 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- -0.07304 -0.02761 -0.02299 -0.01975 -0.00412 Alpha virt. eigenvalues -- 0.00287 0.01344 0.01658 0.02901 0.03048 Alpha virt. eigenvalues -- 0.03379 0.03899 0.04154 0.04646 0.04968 Alpha virt. eigenvalues -- 0.05220 0.05611 0.05958 0.06870 0.07444 Alpha virt. eigenvalues -- 0.07760 0.08281 0.08484 0.09329 0.09735 Alpha virt. eigenvalues -- 0.09878 0.10890 0.11155 0.11457 0.11580 Alpha virt. eigenvalues -- 0.12256 0.12817 0.13254 0.13637 0.14087 Alpha virt. eigenvalues -- 0.14625 0.14920 0.15342 0.15483 0.15788 Alpha virt. eigenvalues -- 0.16059 0.16467 0.17226 0.17622 0.18137 Alpha virt. eigenvalues -- 0.18773 0.18996 0.19337 0.19446 0.19676 Alpha virt. eigenvalues -- 0.20132 0.20458 0.20700 0.20939 0.21343 Alpha virt. eigenvalues -- 0.21536 0.21902 0.22266 0.22713 0.22969 Alpha virt. eigenvalues -- 0.23122 0.23876 0.24013 0.24223 0.24490 Alpha virt. eigenvalues -- 0.25283 0.25585 0.26006 0.26069 0.26548 Alpha virt. eigenvalues -- 0.27056 0.27458 0.28107 0.28557 0.28994 Alpha virt. eigenvalues -- 0.29340 0.29608 0.29781 0.30369 0.30466 Alpha virt. eigenvalues -- 0.30782 0.31648 0.32033 0.32484 0.33287 Alpha virt. eigenvalues -- 0.33848 0.34790 0.35459 0.36286 0.37874 Alpha virt. eigenvalues -- 0.38541 0.39701 0.40655 0.41930 0.42245 Alpha virt. eigenvalues -- 0.43482 0.45561 0.45831 0.46707 0.47099 Alpha virt. eigenvalues -- 0.49177 0.49611 0.50406 0.50670 0.51582 Alpha virt. eigenvalues -- 0.52182 0.52458 0.52909 0.53335 0.53450 Alpha virt. eigenvalues -- 0.53525 0.54063 0.54447 0.55301 0.55639 Alpha virt. eigenvalues -- 0.56600 0.57044 0.57420 0.57885 0.58823 Alpha virt. eigenvalues -- 0.59207 0.59714 0.60043 0.60751 0.61384 Alpha virt. eigenvalues -- 0.62363 0.62804 0.63285 0.63694 0.64137 Alpha virt. eigenvalues -- 0.64839 0.65359 0.66041 0.66192 0.67037 Alpha virt. eigenvalues -- 0.67381 0.67529 0.68302 0.68668 0.69214 Alpha virt. eigenvalues -- 0.69900 0.70389 0.70788 0.71353 0.72262 Alpha virt. eigenvalues -- 0.72494 0.72764 0.73400 0.74208 0.74846 Alpha virt. eigenvalues -- 0.75853 0.76551 0.77186 0.77906 0.78499 Alpha virt. eigenvalues -- 0.79192 0.79755 0.80634 0.80825 0.81309 Alpha virt. eigenvalues -- 0.81983 0.82051 0.83679 0.83796 0.84362 Alpha virt. eigenvalues -- 0.84820 0.85544 0.86866 0.87205 0.88946 Alpha virt. eigenvalues -- 0.89128 0.89373 0.90412 0.91357 0.93488 Alpha virt. eigenvalues -- 0.93758 0.95189 0.96013 0.97952 0.98852 Alpha virt. eigenvalues -- 1.00199 1.01411 1.02072 1.04051 1.04545 Alpha virt. eigenvalues -- 1.05237 1.05874 1.06464 1.08772 1.10135 Alpha virt. eigenvalues -- 1.11002 1.11259 1.12328 1.12578 1.14355 Alpha virt. eigenvalues -- 1.14803 1.16781 1.17521 1.18206 1.19113 Alpha virt. eigenvalues -- 1.19904 1.20477 1.21569 1.22094 1.22550 Alpha virt. eigenvalues -- 1.24648 1.24936 1.26723 1.27652 1.28020 Alpha virt. eigenvalues -- 1.28745 1.30027 1.30799 1.31596 1.33065 Alpha virt. eigenvalues -- 1.33342 1.34436 1.35133 1.36471 1.36862 Alpha virt. eigenvalues -- 1.37728 1.39742 1.40142 1.41557 1.42379 Alpha virt. eigenvalues -- 1.43101 1.43304 1.44745 1.45139 1.45267 Alpha virt. eigenvalues -- 1.48995 1.50733 1.52043 1.54080 1.56774 Alpha virt. eigenvalues -- 1.57894 1.60242 1.62716 1.63742 1.64692 Alpha virt. eigenvalues -- 1.65159 1.68334 1.68406 1.69526 1.71269 Alpha virt. eigenvalues -- 1.71820 1.73613 1.75430 1.77628 1.77846 Alpha virt. eigenvalues -- 1.78442 1.78865 1.80609 1.81725 1.81974 Alpha virt. eigenvalues -- 1.84531 1.85870 1.87498 1.88785 1.89805 Alpha virt. eigenvalues -- 1.93643 1.94692 1.97762 1.98340 1.98484 Alpha virt. eigenvalues -- 1.99938 2.01349 2.03145 2.09583 2.14203 Alpha virt. eigenvalues -- 2.16728 2.20922 2.23234 2.23505 2.23817 Alpha virt. eigenvalues -- 2.25822 2.28593 2.29675 2.30524 2.34499 Alpha virt. eigenvalues -- 2.35060 2.35672 2.37036 2.38072 2.39208 Alpha virt. eigenvalues -- 2.44747 2.45848 2.49517 2.51409 2.54871 Alpha virt. eigenvalues -- 2.56726 2.58708 2.62435 2.62821 2.64060 Alpha virt. eigenvalues -- 2.65502 2.67128 2.67259 2.67487 2.71712 Alpha virt. eigenvalues -- 2.73687 2.74575 2.75403 2.75993 2.76431 Alpha virt. eigenvalues -- 2.77473 2.78533 2.80516 2.81277 2.82173 Alpha virt. eigenvalues -- 2.84891 2.87689 2.88165 2.88469 2.88879 Alpha virt. eigenvalues -- 2.90662 2.92388 2.93436 2.94735 2.95447 Alpha virt. eigenvalues -- 3.00819 3.01646 3.03255 3.05324 3.06877 Alpha virt. eigenvalues -- 3.08343 3.09791 3.10436 3.10621 3.12148 Alpha virt. eigenvalues -- 3.13027 3.13894 3.14526 3.15042 3.17159 Alpha virt. eigenvalues -- 3.18606 3.21456 3.22615 3.22691 3.24567 Alpha virt. eigenvalues -- 3.28265 3.29001 3.29319 3.29962 3.30498 Alpha virt. eigenvalues -- 3.32461 3.33980 3.34747 3.35443 3.35961 Alpha virt. eigenvalues -- 3.37158 3.37298 3.38018 3.40054 3.41890 Alpha virt. eigenvalues -- 3.43290 3.44126 3.44748 3.45940 3.47555 Alpha virt. eigenvalues -- 3.47985 3.49128 3.50303 3.51241 3.52055 Alpha virt. eigenvalues -- 3.52918 3.54092 3.54612 3.55522 3.55673 Alpha virt. eigenvalues -- 3.56556 3.57773 3.59277 3.60706 3.60905 Alpha virt. eigenvalues -- 3.61494 3.63419 3.64410 3.65462 3.65885 Alpha virt. eigenvalues -- 3.66665 3.66996 3.68540 3.69607 3.70621 Alpha virt. eigenvalues -- 3.72179 3.73198 3.73360 3.75557 3.78212 Alpha virt. eigenvalues -- 3.78954 3.79533 3.81458 3.82147 3.83442 Alpha virt. eigenvalues -- 3.84172 3.85690 3.88176 3.88837 3.90310 Alpha virt. eigenvalues -- 3.92909 3.95846 3.96884 3.98313 4.01069 Alpha virt. eigenvalues -- 4.02972 4.04224 4.07936 4.09596 4.11159 Alpha virt. eigenvalues -- 4.12193 4.14558 4.15612 4.17348 4.18399 Alpha virt. eigenvalues -- 4.19549 4.20191 4.26244 4.30043 4.30513 Alpha virt. eigenvalues -- 4.37519 4.45552 4.55052 4.55972 4.66941 Alpha virt. eigenvalues -- 4.68266 4.73391 4.81840 4.81908 4.86847 Alpha virt. eigenvalues -- 5.08507 5.11297 5.30305 5.30819 5.40957 Alpha virt. eigenvalues -- 6.05598 6.82140 6.88142 7.05677 7.25294 Alpha virt. eigenvalues -- 7.30118 23.64475 23.76986 23.91414 23.94522 Alpha virt. eigenvalues -- 23.99150 24.02271 24.04608 24.06941 24.12186 Alpha virt. eigenvalues -- 24.13659 24.16020 24.18992 24.20019 24.20706 Alpha virt. eigenvalues -- 24.25844 50.05996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.774602 -0.200898 -0.147752 0.117719 0.215825 -0.018840 2 C -0.200898 6.088733 0.049122 -0.156487 0.023468 -0.055883 3 C -0.147752 0.049122 5.895443 0.650882 -0.586370 -0.642247 4 C 0.117719 -0.156487 0.650882 6.372416 0.686798 -0.471356 5 C 0.215825 0.023468 -0.586370 0.686798 6.894474 0.073245 6 C -0.018840 -0.055883 -0.642247 -0.471356 0.073245 6.388484 7 C -0.123914 0.062460 -0.757721 -0.676050 -0.576182 0.802146 8 C -0.009403 -0.106163 0.785810 -0.510014 -0.734574 -0.373519 9 H 0.029077 -0.023864 -0.048631 0.006665 -0.001545 0.008409 10 H 0.001220 0.001667 0.017029 -0.004560 0.007724 -0.053262 11 C -0.009648 0.026646 -0.038031 0.043014 0.638355 -0.547096 12 O -0.000183 -0.002718 0.023284 -0.005285 -0.120672 0.024065 13 C 0.001118 -0.004159 0.013535 0.035337 -0.042753 0.079188 14 H -0.000057 0.000013 0.000800 -0.001768 0.005059 -0.001365 15 H 0.000004 0.000011 -0.000565 -0.003852 -0.009374 -0.001987 16 H -0.000012 -0.000019 0.004056 0.019707 0.000487 -0.008870 17 H -0.000616 0.000767 0.037461 0.008991 0.395507 -0.107276 18 H -0.012340 -0.026323 -0.058822 0.396837 -0.008581 0.021024 19 C -0.922904 0.048716 0.125146 -0.028546 -0.061508 -0.003257 20 C 0.439237 -0.608868 -0.043983 0.023148 0.036560 0.001841 21 C -0.887686 0.041545 0.128774 0.070701 -0.081245 -0.002095 22 C -1.039853 -0.121506 -0.169168 0.070497 -0.006505 0.022384 23 H 0.004144 -0.068295 -0.012878 0.012578 0.001335 -0.002607 24 H -0.023855 0.020284 0.003450 -0.000900 -0.000241 -0.000003 25 C -0.107554 -0.026035 0.015282 -0.013577 -0.002558 0.001256 26 H 0.021224 -0.000055 0.000212 0.000171 0.000010 0.000003 27 H 0.007795 0.002588 -0.000214 -0.000345 -0.000028 -0.000002 28 H -0.006636 -0.002721 -0.000003 0.000062 0.000022 -0.000003 29 H 0.003300 0.022747 0.002689 -0.000324 -0.000104 0.000040 30 H 0.425086 -0.070271 -0.011255 -0.005538 -0.001730 -0.002595 7 8 9 10 11 12 1 C -0.123914 -0.009403 0.029077 0.001220 -0.009648 -0.000183 2 C 0.062460 -0.106163 -0.023864 0.001667 0.026646 -0.002718 3 C -0.757721 0.785810 -0.048631 0.017029 -0.038031 0.023284 4 C -0.676050 -0.510014 0.006665 -0.004560 0.043014 -0.005285 5 C -0.576182 -0.734574 -0.001545 0.007724 0.638355 -0.120672 6 C 0.802146 -0.373519 0.008409 -0.053262 -0.547096 0.024065 7 C 6.846826 0.225310 -0.027410 0.407154 -0.106342 0.046924 8 C 0.225310 6.721972 0.411954 -0.025744 -0.149771 0.072165 9 H -0.027410 0.411954 0.573854 -0.006109 -0.000651 0.000203 10 H 0.407154 -0.025744 -0.006109 0.532563 -0.014015 0.008088 11 C -0.106342 -0.149771 -0.000651 -0.014015 5.986530 0.145393 12 O 0.046924 0.072165 0.000203 0.008088 0.145393 8.277426 13 C -0.116873 -0.008357 -0.000131 0.003806 -0.214376 -0.009207 14 H 0.006606 0.000326 -0.000001 0.000003 -0.037488 0.002529 15 H 0.002807 0.001394 -0.000000 -0.000022 -0.051216 0.004025 16 H 0.001078 0.000215 -0.000000 0.000005 -0.040748 0.002484 17 H 0.010643 -0.003122 0.000117 -0.000406 0.003534 0.000182 18 H -0.000995 0.003641 -0.000449 0.000090 -0.003841 0.000022 19 C -0.071283 0.110475 -0.002335 -0.000171 0.000549 -0.000025 20 C 0.023321 -0.048429 -0.001599 0.000023 -0.001088 -0.000017 21 C -0.071636 0.006949 0.000433 -0.000234 0.000094 -0.000003 22 C 0.241388 0.037591 -0.012749 -0.000267 -0.008570 0.000476 23 H -0.000898 -0.005772 0.000093 0.000000 -0.000209 -0.000000 24 H -0.000030 0.000029 0.000001 0.000000 -0.000001 0.000000 25 C 0.001894 0.004015 -0.000273 -0.000003 -0.000019 -0.000001 26 H -0.000006 -0.000057 0.000001 -0.000000 0.000000 0.000000 27 H 0.000035 0.000365 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.000013 -0.000213 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000024 0.001187 0.000055 0.000000 -0.000000 0.000000 30 H -0.000927 0.011530 0.001250 0.000048 -0.000194 -0.000000 13 14 15 16 17 18 1 C 0.001118 -0.000057 0.000004 -0.000012 -0.000616 -0.012340 2 C -0.004159 0.000013 0.000011 -0.000019 0.000767 -0.026323 3 C 0.013535 0.000800 -0.000565 0.004056 0.037461 -0.058822 4 C 0.035337 -0.001768 -0.003852 0.019707 0.008991 0.396837 5 C -0.042753 0.005059 -0.009374 0.000487 0.395507 -0.008581 6 C 0.079188 -0.001365 -0.001987 -0.008870 -0.107276 0.021024 7 C -0.116873 0.006606 0.002807 0.001078 0.010643 -0.000995 8 C -0.008357 0.000326 0.001394 0.000215 -0.003122 0.003641 9 H -0.000131 -0.000001 -0.000000 -0.000000 0.000117 -0.000449 10 H 0.003806 0.000003 -0.000022 0.000005 -0.000406 0.000090 11 C -0.214376 -0.037488 -0.051216 -0.040748 0.003534 -0.003841 12 O -0.009207 0.002529 0.004025 0.002484 0.000182 0.000022 13 C 5.566812 0.392979 0.442614 0.389077 -0.018777 0.001372 14 H 0.392979 0.547649 -0.021723 -0.033293 -0.000750 -0.000015 15 H 0.442614 -0.021723 0.509521 -0.021758 0.000104 -0.000001 16 H 0.389077 -0.033293 -0.021758 0.547692 -0.000961 0.000009 17 H -0.018777 -0.000750 0.000104 -0.000961 0.585833 -0.006405 18 H 0.001372 -0.000015 -0.000001 0.000009 -0.006405 0.575119 19 C -0.000296 0.000008 -0.000000 -0.000004 -0.000098 -0.000586 20 C -0.000024 0.000000 0.000000 -0.000002 -0.000038 -0.001084 21 C -0.000697 -0.000026 -0.000000 0.000043 0.000100 -0.004327 22 C 0.000574 -0.000042 -0.000012 0.000151 0.001316 0.033406 23 H -0.000003 -0.000000 0.000000 0.000000 0.000059 0.001045 24 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000069 25 C -0.000016 -0.000000 0.000000 -0.000000 -0.000004 -0.000274 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000001 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 30 H -0.000006 -0.000000 0.000000 0.000000 0.000000 0.000093 19 20 21 22 23 24 1 C -0.922904 0.439237 -0.887686 -1.039853 0.004144 -0.023855 2 C 0.048716 -0.608868 0.041545 -0.121506 -0.068295 0.020284 3 C 0.125146 -0.043983 0.128774 -0.169168 -0.012878 0.003450 4 C -0.028546 0.023148 0.070701 0.070497 0.012578 -0.000900 5 C -0.061508 0.036560 -0.081245 -0.006505 0.001335 -0.000241 6 C -0.003257 0.001841 -0.002095 0.022384 -0.002607 -0.000003 7 C -0.071283 0.023321 -0.071636 0.241388 -0.000898 -0.000030 8 C 0.110475 -0.048429 0.006949 0.037591 -0.005772 0.000029 9 H -0.002335 -0.001599 0.000433 -0.012749 0.000093 0.000001 10 H -0.000171 0.000023 -0.000234 -0.000267 0.000000 0.000000 11 C 0.000549 -0.001088 0.000094 -0.008570 -0.000209 -0.000001 12 O -0.000025 -0.000017 -0.000003 0.000476 -0.000000 0.000000 13 C -0.000296 -0.000024 -0.000697 0.000574 -0.000003 0.000000 14 H 0.000008 0.000000 -0.000026 -0.000042 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000012 0.000000 0.000000 16 H -0.000004 -0.000002 0.000043 0.000151 0.000000 -0.000000 17 H -0.000098 -0.000038 0.000100 0.001316 0.000059 0.000000 18 H -0.000586 -0.001084 -0.004327 0.033406 0.001045 0.000069 19 C 7.134698 0.024912 0.482318 -0.853280 -0.002999 0.033617 20 C 0.024912 5.411806 0.042706 0.337567 0.021770 -0.076318 21 C 0.482318 0.042706 7.246964 -1.038089 -0.029828 0.385143 22 C -0.853280 0.337567 -1.038089 8.726963 0.417809 -0.000757 23 H -0.002999 0.021770 -0.029828 0.417809 0.580098 -0.006886 24 H 0.033617 -0.076318 0.385143 -0.000757 -0.006886 0.590264 25 C 0.094802 -0.043487 0.111958 -0.103301 0.000805 -0.009156 26 H -0.010872 -0.073215 -0.001374 0.000781 0.000026 -0.000124 27 H -0.020463 0.032987 -0.026236 -0.000914 0.000001 0.000799 28 H -0.001777 -0.094736 0.004789 0.018668 -0.000051 0.003949 29 H 0.372157 -0.073697 0.033886 -0.020508 0.000106 -0.000462 30 H -0.032600 0.021396 -0.000661 0.001985 -0.000480 0.000105 25 26 27 28 29 30 1 C -0.107554 0.021224 0.007795 -0.006636 0.003300 0.425086 2 C -0.026035 -0.000055 0.002588 -0.002721 0.022747 -0.070271 3 C 0.015282 0.000212 -0.000214 -0.000003 0.002689 -0.011255 4 C -0.013577 0.000171 -0.000345 0.000062 -0.000324 -0.005538 5 C -0.002558 0.000010 -0.000028 0.000022 -0.000104 -0.001730 6 C 0.001256 0.000003 -0.000002 -0.000003 0.000040 -0.002595 7 C 0.001894 -0.000006 0.000035 -0.000013 -0.000024 -0.000927 8 C 0.004015 -0.000057 0.000365 -0.000213 0.001187 0.011530 9 H -0.000273 0.000001 -0.000000 0.000000 0.000055 0.001250 10 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000048 11 C -0.000019 0.000000 -0.000000 -0.000000 -0.000000 -0.000194 12 O -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 C -0.000016 -0.000000 0.000000 0.000000 -0.000000 -0.000006 14 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000004 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000274 -0.000000 0.000001 -0.000000 0.000001 0.000093 19 C 0.094802 -0.010872 -0.020463 -0.001777 0.372157 -0.032600 20 C -0.043487 -0.073215 0.032987 -0.094736 -0.073697 0.021396 21 C 0.111958 -0.001374 -0.026236 0.004789 0.033886 -0.000661 22 C -0.103301 0.000781 -0.000914 0.018668 -0.020508 0.001985 23 H 0.000805 0.000026 0.000001 -0.000051 0.000106 -0.000480 24 H -0.009156 -0.000124 0.000799 0.003949 -0.000462 0.000105 25 C 5.347738 0.429453 0.359426 0.449056 -0.009873 0.001030 26 H 0.429453 0.563217 -0.032577 -0.025147 0.003596 -0.000046 27 H 0.359426 -0.032577 0.565128 -0.031669 0.000810 0.000013 28 H 0.449056 -0.025147 -0.031669 0.563477 -0.000103 0.000021 29 H -0.009873 0.003596 0.000810 -0.000103 0.589547 -0.006812 30 H 0.001030 -0.000046 0.000013 0.000021 -0.006812 0.577702 Mulliken charges: 1 1 C -0.528202 2 C 1.085498 3 C 0.764664 4 C -0.636923 5 C -0.744898 6 C 0.870181 7 C -0.148287 8 C -0.419787 9 H 0.093637 10 H 0.125371 11 C 0.379189 12 O -0.469151 13 C -0.510740 14 H 0.140553 15 H 0.150033 16 H 0.140662 17 H 0.093839 18 H 0.091313 19 C -0.414394 20 C 0.649311 21 C -0.412265 22 C -0.536036 23 H 0.091037 24 H 0.081023 25 C -0.500583 26 H 0.124782 27 H 0.142500 28 H 0.123029 29 H 0.081786 30 H 0.092855 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.435347 2 C 1.085498 3 C 0.764664 4 C -0.545610 5 C -0.651058 6 C 0.870181 7 C -0.022916 8 C -0.326150 11 C 0.379189 12 O -0.469151 13 C -0.079491 19 C -0.332608 20 C 0.649311 21 C -0.331241 22 C -0.444999 25 C -0.110272 Electronic spatial extent (au): = 5576.8009 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2192 Y= 2.3481 Z= 0.6511 Tot= 4.0375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1858 YY= -89.5852 ZZ= -97.9106 XY= 12.7341 XZ= 3.0978 YZ= -1.4611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2919 YY= 5.3087 ZZ= -3.0167 XY= 12.7341 XZ= 3.0978 YZ= -1.4611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.2566 YYY= -1.0106 ZZZ= 0.1072 XYY= -8.0775 XXY= 65.0984 XXZ= 18.0526 XZZ= 9.8537 YZZ= 0.2042 YYZ= -0.1750 XYZ= 6.4961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6880.8717 YYYY= -658.6733 ZZZZ= -197.6373 XXXY= 319.0241 XXXZ= 78.4191 YYYX= 5.3550 YYYZ= -3.9690 ZZZX= -3.5278 ZZZY= 1.6361 XXYY= -1265.0596 XXZZ= -1179.4775 YYZZ= -145.0288 XXYZ= -37.9737 YYXZ= 3.1130 ZZXY= -5.0957 N-N= 9.534559934091D+02 E-N=-3.429930264440D+03 KE= 6.526419823347D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000848 0.000003532 -0.000010186 2 6 -0.000043116 -0.000004012 -0.000019023 3 6 0.000044019 -0.000006671 0.000018181 4 6 -0.000010616 -0.000004202 -0.000003301 5 6 0.000003852 0.000006250 0.000008757 6 6 -0.000033037 0.000036606 0.000015188 7 6 0.000007162 0.000002741 0.000012442 8 6 -0.000002464 0.000006082 -0.000011340 9 1 -0.000003601 -0.000008121 0.000001923 10 1 0.000000911 -0.000003434 -0.000000497 11 6 0.000062529 -0.000138708 -0.000093217 12 8 -0.000024764 0.000047910 0.000035050 13 6 -0.000015927 0.000048823 0.000029700 14 1 0.000002502 0.000008943 -0.000009677 15 1 -0.000000992 0.000002052 0.000001173 16 1 -0.000000826 -0.000005109 0.000008282 17 1 0.000000972 0.000001807 0.000006963 18 1 -0.000001764 0.000003233 -0.000005259 19 6 -0.000002056 0.000001114 0.000001170 20 6 0.000016127 -0.000004120 0.000011444 21 6 0.000000654 -0.000004095 -0.000001162 22 6 -0.000001392 0.000010101 0.000004452 23 1 0.000009108 -0.000004782 0.000000654 24 1 -0.000000951 0.000003491 -0.000002788 25 6 -0.000004655 -0.000000146 -0.000002849 26 1 0.000000069 0.000000517 -0.000000867 27 1 0.000000879 0.000001522 0.000001217 28 1 -0.000001327 0.000001528 -0.000000946 29 1 -0.000003582 -0.000001379 0.000000985 30 1 0.000003132 -0.000001472 0.000003531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138708 RMS 0.000023266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031267 RMS 0.000008903 Search for a local minimum. Step number 1 out of a maximum of 160 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 --- 0.00548 0.00659 0.00672 0.00824 0.01021 Eigenvalues --- 0.01529 0.01681 0.01766 0.01770 0.02080 Eigenvalues --- 0.02108 0.02139 0.02150 0.02155 0.02156 Eigenvalues --- 0.02179 0.02181 0.02184 0.02187 0.02201 Eigenvalues --- 0.02204 0.02206 0.02228 0.07079 0.07176 Eigenvalues --- 0.07184 0.07354 0.15992 0.15994 0.15995 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22954 0.22956 Eigenvalues --- 0.23999 0.24000 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30711 0.31643 Eigenvalues --- 0.32846 0.34270 0.34455 0.34457 0.34489 Eigenvalues --- 0.34625 0.34644 0.35069 0.35418 0.35421 Eigenvalues --- 0.35571 0.35578 0.35606 0.35619 0.35689 Eigenvalues --- 0.35695 0.41844 0.42214 0.42307 0.42343 Eigenvalues --- 0.45518 0.45668 0.45927 0.45998 0.46730 Eigenvalues --- 0.46735 0.47618 0.48176 0.96863 RFO step: Lambda=-1.06975486D-06 EMin= 5.48322149D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00196760 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R2 2.62320 -0.00000 0.00000 -0.00001 -0.00001 2.62320 R3 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R4 2.79813 0.00003 0.00000 0.00009 0.00009 2.79822 R5 2.64478 -0.00001 0.00000 -0.00002 -0.00002 2.64476 R6 2.64599 -0.00000 0.00000 -0.00000 -0.00000 2.64599 R7 2.65215 -0.00001 0.00000 -0.00002 -0.00002 2.65213 R8 2.62203 0.00001 0.00000 0.00002 0.00002 2.62205 R9 2.04682 -0.00000 0.00000 -0.00001 -0.00001 2.04681 R10 2.64163 0.00000 0.00000 0.00000 0.00000 2.64163 R11 2.04570 0.00000 0.00000 0.00001 0.00001 2.04572 R12 2.64418 -0.00001 0.00000 -0.00002 -0.00002 2.64416 R13 2.82623 0.00000 0.00000 0.00001 0.00001 2.82624 R14 2.61432 0.00000 0.00000 -0.00000 -0.00000 2.61432 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04702 -0.00001 0.00000 -0.00002 -0.00002 2.04700 R17 2.29922 -0.00001 0.00000 -0.00001 -0.00001 2.29921 R18 2.86568 -0.00000 0.00000 -0.00002 -0.00002 2.86566 R19 2.06569 -0.00001 0.00000 -0.00002 -0.00002 2.06567 R20 2.05563 -0.00000 0.00000 -0.00000 -0.00000 2.05563 R21 2.06566 0.00000 0.00000 0.00001 0.00001 2.06567 R22 2.63840 -0.00000 0.00000 -0.00001 -0.00001 2.63839 R23 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R24 2.63790 -0.00000 0.00000 -0.00001 -0.00001 2.63789 R25 2.84803 0.00001 0.00000 0.00002 0.00002 2.84804 R26 2.62378 -0.00000 0.00000 -0.00001 -0.00001 2.62377 R27 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R28 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R29 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R30 2.06876 -0.00000 0.00000 -0.00001 -0.00001 2.06876 R31 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A1 2.11325 -0.00001 0.00000 -0.00003 -0.00003 2.11321 A2 2.08802 -0.00000 0.00000 -0.00001 -0.00001 2.08801 A3 2.08166 0.00001 0.00000 0.00005 0.00005 2.08171 A4 2.11476 0.00001 0.00000 0.00003 0.00003 2.11479 A5 2.05261 0.00001 0.00000 0.00004 0.00004 2.05265 A6 2.11581 -0.00002 0.00000 -0.00007 -0.00008 2.11573 A7 2.11276 -0.00000 0.00000 -0.00002 -0.00002 2.11274 A8 2.11361 -0.00001 0.00000 -0.00002 -0.00002 2.11359 A9 2.05682 0.00001 0.00000 0.00004 0.00004 2.05686 A10 2.11307 -0.00000 0.00000 -0.00001 -0.00001 2.11305 A11 2.08667 -0.00000 0.00000 -0.00003 -0.00003 2.08664 A12 2.08313 0.00001 0.00000 0.00005 0.00005 2.08317 A13 2.10806 -0.00001 0.00000 -0.00004 -0.00004 2.10803 A14 2.07403 0.00001 0.00000 0.00003 0.00003 2.07406 A15 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A16 2.06588 0.00001 0.00000 0.00004 0.00004 2.06592 A17 2.14404 0.00001 0.00000 0.00004 0.00004 2.14408 A18 2.07327 -0.00002 0.00000 -0.00008 -0.00008 2.07319 A19 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A20 2.06546 -0.00000 0.00000 -0.00001 -0.00001 2.06545 A21 2.10912 0.00000 0.00000 0.00001 0.00001 2.10913 A22 2.11398 -0.00001 0.00000 -0.00003 -0.00003 2.11395 A23 2.08489 -0.00000 0.00000 -0.00002 -0.00002 2.08486 A24 2.08401 0.00001 0.00000 0.00005 0.00005 2.08406 A25 2.10668 -0.00001 0.00000 -0.00002 -0.00003 2.10665 A26 2.07627 0.00001 0.00000 0.00004 0.00003 2.07630 A27 2.10023 -0.00000 0.00000 -0.00001 -0.00002 2.10021 A28 1.93659 -0.00002 0.00000 -0.00014 -0.00014 1.93645 A29 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A30 1.93657 0.00002 0.00000 0.00012 0.00012 1.93669 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.87482 0.00000 0.00000 0.00001 0.00001 1.87484 A33 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A34 2.11688 -0.00000 0.00000 -0.00001 -0.00001 2.11687 A35 2.08111 0.00000 0.00000 0.00003 0.00003 2.08114 A36 2.08518 -0.00000 0.00000 -0.00002 -0.00002 2.08517 A37 2.05352 0.00001 0.00000 0.00003 0.00003 2.05356 A38 2.11420 -0.00001 0.00000 -0.00003 -0.00003 2.11417 A39 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A40 2.11675 -0.00000 0.00000 -0.00002 -0.00002 2.11674 A41 2.08510 -0.00000 0.00000 -0.00001 -0.00001 2.08509 A42 2.08128 0.00001 0.00000 0.00003 0.00003 2.08130 A43 2.11333 -0.00000 0.00000 -0.00002 -0.00002 2.11331 A44 2.08795 -0.00001 0.00000 -0.00005 -0.00005 2.08791 A45 2.08144 0.00001 0.00000 0.00007 0.00007 2.08150 A46 1.94474 -0.00000 0.00000 -0.00001 -0.00001 1.94473 A47 1.93725 -0.00000 0.00000 -0.00001 -0.00001 1.93724 A48 1.94437 0.00000 0.00000 0.00001 0.00001 1.94439 A49 1.87322 0.00000 0.00000 0.00000 0.00000 1.87322 A50 1.88711 -0.00000 0.00000 -0.00001 -0.00001 1.88710 A51 1.87396 0.00000 0.00000 0.00001 0.00001 1.87396 D1 3.14047 0.00001 0.00000 0.00026 0.00026 3.14073 D2 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D3 0.02335 0.00000 0.00000 0.00019 0.00019 0.02355 D4 -3.12182 -0.00000 0.00000 -0.00007 -0.00007 -3.12189 D5 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D6 -3.13363 -0.00000 0.00000 -0.00005 -0.00005 -3.13368 D7 3.12025 0.00000 0.00000 0.00007 0.00007 3.12032 D8 -0.01643 0.00000 0.00000 0.00002 0.00002 -0.01641 D9 -2.48090 -0.00001 0.00000 -0.00069 -0.00069 -2.48158 D10 0.65950 -0.00000 0.00000 -0.00024 -0.00024 0.65925 D11 0.66440 -0.00000 0.00000 -0.00041 -0.00041 0.66399 D12 -2.47839 0.00000 0.00000 0.00003 0.00003 -2.47836 D13 0.00022 0.00000 0.00000 0.00003 0.00003 0.00024 D14 -3.10826 -0.00000 0.00000 -0.00004 -0.00004 -3.10830 D15 3.13823 -0.00000 0.00000 -0.00024 -0.00024 3.13799 D16 0.02975 -0.00001 0.00000 -0.00031 -0.00031 0.02945 D17 3.14018 0.00001 0.00000 0.00052 0.00052 3.14070 D18 0.02617 0.00001 0.00000 0.00032 0.00032 0.02648 D19 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D20 -3.11426 -0.00000 0.00000 -0.00012 -0.00012 -3.11438 D21 -3.14016 -0.00001 0.00000 -0.00048 -0.00048 -3.14064 D22 0.02843 -0.00001 0.00000 -0.00041 -0.00041 0.02802 D23 0.00027 -0.00000 0.00000 -0.00005 -0.00005 0.00022 D24 -3.11432 -0.00000 0.00000 0.00002 0.00002 -3.11430 D25 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D26 -3.13155 -0.00000 0.00000 -0.00018 -0.00018 -3.13173 D27 3.11388 0.00000 0.00000 0.00010 0.00010 3.11398 D28 -0.01748 0.00000 0.00000 0.00003 0.00003 -0.01746 D29 0.00059 0.00000 0.00000 0.00007 0.00007 0.00066 D30 -3.14132 -0.00000 0.00000 -0.00006 -0.00006 -3.14139 D31 3.13180 0.00000 0.00000 0.00015 0.00015 3.13195 D32 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01010 D33 -0.00057 -0.00000 0.00000 -0.00003 -0.00003 -0.00060 D34 3.13151 0.00000 0.00000 -0.00001 -0.00001 3.13149 D35 3.14133 0.00000 0.00000 0.00010 0.00010 3.14143 D36 -0.00978 0.00000 0.00000 0.00011 0.00011 -0.00966 D37 -3.14056 0.00003 0.00000 0.00441 0.00441 -3.13615 D38 0.00237 -0.00002 0.00000 -0.00341 -0.00341 -0.00104 D39 0.00070 0.00003 0.00000 0.00428 0.00428 0.00499 D40 -3.13955 -0.00002 0.00000 -0.00354 -0.00354 3.14010 D41 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D42 3.11475 -0.00000 0.00000 -0.00005 -0.00005 3.11470 D43 -3.13170 0.00000 0.00000 0.00000 0.00000 -3.13169 D44 -0.01709 -0.00000 0.00000 -0.00007 -0.00007 -0.01716 D45 1.03980 0.00003 0.00000 0.00437 0.00437 1.04418 D46 3.13996 0.00002 0.00000 0.00429 0.00429 -3.13894 D47 -1.04307 0.00003 0.00000 0.00437 0.00437 -1.03870 D48 -2.10046 -0.00002 0.00000 -0.00342 -0.00342 -2.10388 D49 -0.00030 -0.00003 0.00000 -0.00350 -0.00350 -0.00380 D50 2.09986 -0.00002 0.00000 -0.00342 -0.00342 2.09643 D51 0.00314 -0.00000 0.00000 -0.00002 -0.00002 0.00311 D52 -3.11985 -0.00000 0.00000 -0.00012 -0.00012 -3.11996 D53 3.13980 0.00000 0.00000 0.00003 0.00003 3.13983 D54 0.01682 -0.00000 0.00000 -0.00007 -0.00007 0.01675 D55 -0.00765 0.00000 0.00000 0.00005 0.00005 -0.00759 D56 3.12315 -0.00000 0.00000 -0.00006 -0.00006 3.12309 D57 3.11533 0.00000 0.00000 0.00015 0.00015 3.11547 D58 -0.03706 0.00000 0.00000 0.00003 0.00003 -0.03703 D59 -0.55741 0.00000 0.00000 0.00006 0.00006 -0.55734 D60 1.52926 0.00000 0.00000 0.00006 0.00006 1.52932 D61 -2.66656 0.00000 0.00000 0.00007 0.00007 -2.66649 D62 2.60345 -0.00000 0.00000 -0.00003 -0.00003 2.60342 D63 -1.59306 -0.00000 0.00000 -0.00004 -0.00004 -1.59310 D64 0.49430 -0.00000 0.00000 -0.00003 -0.00003 0.49427 D65 0.00608 -0.00000 0.00000 -0.00006 -0.00006 0.00602 D66 3.11468 0.00000 0.00000 0.00001 0.00001 3.11469 D67 -3.12474 0.00000 0.00000 0.00005 0.00005 -3.12469 D68 -0.01614 0.00000 0.00000 0.00012 0.00012 -0.01602 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009674 0.001800 NO RMS Displacement 0.001968 0.001200 NO Predicted change in Energy=-5.348677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000166 -0.000072 -0.000541 2 6 0 0.000279 -0.001064 1.399254 3 6 0 1.267527 -0.001585 2.165229 4 6 0 1.395425 -0.737900 3.349302 5 6 0 2.583046 -0.739491 4.066791 6 6 0 3.686732 -0.004096 3.625009 7 6 0 3.563812 0.733760 2.442507 8 6 0 2.379286 0.734837 1.727801 9 1 0 2.301056 1.334037 0.828790 10 1 0 4.415657 1.310654 2.105858 11 6 0 4.988141 0.027029 4.361304 12 8 0 5.922341 0.685474 3.944097 13 6 0 5.125189 -0.769583 5.644359 14 1 0 4.954505 -1.834047 5.463643 15 1 0 6.129102 -0.626435 6.038006 16 1 0 4.393680 -0.442454 6.387840 17 1 0 2.644982 -1.329006 4.972630 18 1 0 0.563068 -1.336368 3.698841 19 6 0 -1.189282 -0.000611 -0.716728 20 6 0 -2.425985 0.001477 -0.068761 21 6 0 -2.426180 0.007978 1.327137 22 6 0 -1.239694 0.003220 2.048239 23 1 0 -1.277660 0.033948 3.130672 24 1 0 -3.370566 0.027223 1.860556 25 6 0 -3.714800 -0.027015 -0.849501 26 1 0 -3.613837 0.491451 -1.804835 27 1 0 -4.018720 -1.055893 -1.067430 28 1 0 -4.528137 0.442058 -0.292946 29 1 0 -1.154846 -0.007304 -1.800983 30 1 0 0.941156 -0.021849 -0.536591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399795 0.000000 3 C 2.509504 1.480756 0.000000 4 C 3.703177 2.508396 1.400195 0.000000 5 C 4.874722 3.785725 2.427145 1.387529 0.000000 6 C 5.170865 4.306266 2.825511 2.421687 1.397891 7 C 4.382800 3.785117 2.427043 2.773078 2.402221 8 C 3.031345 2.511805 1.403448 2.401291 2.772369 9 H 2.786263 2.720569 2.153633 3.386158 3.855344 10 H 5.065019 4.659984 3.411189 3.855454 3.377397 11 C 6.626435 5.801147 4.320478 3.810101 2.541412 12 O 7.148863 6.482158 5.030279 4.782545 3.632694 13 C 7.663309 6.698973 5.251258 4.379432 2.992008 14 H 7.600628 6.665092 5.275534 4.282409 2.961936 15 H 8.626953 7.711782 6.246899 5.445112 4.058692 16 H 7.766145 6.662041 5.272347 4.278964 2.958698 17 H 5.787513 4.639710 3.397194 2.132133 1.082548 18 H 3.973455 2.718063 2.151714 1.083125 2.138214 19 C 1.388135 2.427433 3.787029 4.874106 6.136648 20 C 2.426778 2.835812 4.316568 5.180059 6.537753 21 C 2.765562 2.427547 3.787606 4.387500 5.758191 22 C 2.394564 1.399547 2.509954 3.030821 4.386287 23 H 3.381958 2.152246 2.722374 2.790866 4.047169 24 H 3.850198 3.402381 4.648179 5.051381 6.395375 25 C 3.810507 4.342739 5.823473 6.652046 8.021248 26 H 4.068868 4.854956 6.311277 7.291718 8.625113 27 H 4.289730 4.832137 6.285385 6.994399 8.369209 28 H 4.558892 4.854529 6.311036 7.053146 8.424506 29 H 2.138908 3.402333 4.647447 5.793366 6.995621 30 H 1.083472 2.152481 2.721537 3.977343 4.939832 6 7 8 9 10 6 C 0.000000 7 C 1.399232 0.000000 8 C 2.419676 1.383441 0.000000 9 H 3.395517 2.135174 1.083227 0.000000 10 H 2.137222 1.082487 2.149721 2.470422 0.000000 11 C 1.495582 2.491980 3.773918 4.626808 2.657531 12 O 2.361201 2.796384 4.179431 4.820734 2.457656 13 C 2.594784 3.866496 5.014248 5.965789 4.165550 14 H 2.887308 4.201776 5.214157 6.209622 4.631871 15 H 3.489274 4.621521 5.872993 6.755244 4.706379 16 H 2.885337 4.199739 5.211503 6.199841 4.627012 17 H 2.157942 3.391279 3.854732 4.937762 4.280359 18 H 3.396715 3.855939 3.387260 4.288222 4.938295 19 C 6.528874 5.754300 4.387628 4.043806 6.411064 20 C 7.142078 6.536083 5.182286 4.992618 7.297327 21 C 6.530547 6.136026 4.876613 4.934930 7.008145 22 C 5.172613 4.874711 3.706070 3.974296 5.804799 23 H 4.989088 4.939955 3.979013 4.449280 5.924025 24 H 7.274594 6.994531 5.794751 5.910972 7.895102 25 C 8.648956 8.024606 6.660390 6.392155 8.753733 26 H 9.111920 8.343697 6.961055 6.529310 8.968689 27 H 9.082910 8.545017 7.207948 7.017620 9.317136 28 H 9.112272 8.546780 7.202891 6.977951 9.300547 29 H 7.272020 6.389219 5.049077 4.545125 6.930435 30 H 4.985721 4.040334 2.787160 2.356273 4.564018 11 12 13 14 15 11 C 0.000000 12 O 1.216692 0.000000 13 C 1.516444 2.375611 0.000000 14 H 2.163305 3.097372 1.093104 0.000000 15 H 2.130760 2.479579 1.087792 1.779859 0.000000 16 H 2.163481 3.095304 1.093107 1.762157 1.779866 17 H 2.775418 3.982096 2.629752 2.414551 3.710488 18 H 4.677497 5.733219 4.991916 4.758879 6.079180 19 C 7.996733 8.530485 8.995959 8.905313 9.978819 20 C 8.636863 9.287919 9.500237 9.404694 10.529786 21 C 8.011160 8.775265 8.733051 8.658998 9.787115 22 C 6.643551 7.440059 7.351260 7.308121 8.403205 23 H 6.385512 7.275036 6.925370 6.911732 7.984286 24 H 8.724777 9.546337 9.334340 9.260311 10.398175 25 C 10.143796 10.787062 10.993954 10.875569 12.029109 26 H 10.593913 11.136721 11.552111 11.474110 12.557257 27 H 10.572012 11.268206 11.346416 11.125611 12.395562 28 H 10.601597 11.279374 11.397647 11.324287 12.441840 29 H 8.701222 9.141798 9.770006 9.666228 10.718628 30 H 6.353728 6.737142 7.501292 7.442704 8.396764 16 17 18 19 20 16 H 0.000000 17 H 2.418003 0.000000 18 H 4.764807 2.440688 0.000000 19 C 9.046523 6.988205 4.934797 0.000000 20 C 9.401734 7.273274 4.991902 1.396174 0.000000 21 C 8.504357 6.387005 4.045720 2.389010 1.395913 22 C 7.125003 5.041587 2.787280 2.765429 2.426722 23 H 6.557454 4.542860 2.364078 3.848570 3.399423 24 H 9.000023 6.907328 4.551060 3.376561 2.148292 25 C 10.876541 8.720047 6.379810 2.529144 1.507120 26 H 11.494018 9.403240 7.146881 2.702697 2.159866 27 H 11.257257 8.997880 6.617310 3.040121 2.156890 28 H 11.180970 9.072850 6.709511 3.394628 2.159494 29 H 9.901128 7.878288 5.913180 1.084823 2.148596 30 H 7.748844 5.912969 4.450819 2.138145 3.399566 21 22 23 24 25 21 C 0.000000 22 C 1.388438 0.000000 23 H 2.138343 1.083534 0.000000 24 H 1.084791 2.139256 2.448162 0.000000 25 C 2.529727 3.811032 4.667456 2.732371 0.000000 26 H 3.384306 4.552044 5.479623 3.702672 1.091634 27 H 3.066261 4.307215 5.130811 3.188471 1.094738 28 H 2.689111 4.060491 4.738493 2.479845 1.091467 29 H 3.376634 3.850171 4.933356 4.279892 2.731130 30 H 3.848807 3.382023 4.286616 4.933525 4.666462 26 27 28 29 30 26 H 0.000000 27 H 1.761241 0.000000 28 H 1.767539 1.761588 0.000000 29 H 2.509065 3.136784 3.722257 0.000000 30 H 4.756036 5.094252 5.494337 2.447881 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206556 -1.097415 0.468300 2 6 0 -1.469176 -0.005874 -0.005233 3 6 0 0.011454 -0.024834 -0.008785 4 6 0 0.749202 1.126545 0.292213 5 6 0 2.136617 1.108933 0.290019 6 6 0 2.836712 -0.062368 -0.013330 7 6 0 2.104012 -1.215551 -0.315272 8 6 0 0.720696 -1.197072 -0.312924 9 1 0 0.176301 -2.096277 -0.574545 10 1 0 2.646564 -2.119878 -0.559417 11 6 0 4.330516 -0.133565 -0.029008 12 8 0 4.900048 -1.172921 -0.304167 13 6 0 5.128616 1.114318 0.295688 14 1 0 4.896461 1.476273 1.300659 15 1 0 6.188250 0.876485 0.233217 16 1 0 4.895686 1.920753 -0.404519 17 1 0 2.670682 2.017568 0.537138 18 1 0 0.230167 2.039953 0.555744 19 6 0 -3.594541 -1.077221 0.471709 20 6 0 -4.304772 0.028662 0.000652 21 6 0 -3.570044 1.114521 -0.478576 22 6 0 -2.181667 1.101527 -0.479314 23 1 0 -1.644275 1.951806 -0.882157 24 1 0 -4.092205 1.982150 -0.867599 25 6 0 -5.811290 0.058043 0.031518 26 1 0 -6.232386 -0.940389 -0.100674 27 1 0 -6.176578 0.441753 0.989527 28 1 0 -6.213281 0.702554 -0.752261 29 1 0 -4.136077 -1.936683 0.852372 30 1 0 -1.688366 -1.964607 0.859924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2340545 0.2019866 0.1887682 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4577473528 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.50D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199121/Gau-1598813.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 0.000001 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459119668 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002050 0.000001200 -0.000001895 2 6 -0.000005615 -0.000001127 -0.000011311 3 6 0.000006209 0.000003456 0.000013228 4 6 -0.000006533 0.000016997 0.000010644 5 6 0.000010233 -0.000021402 -0.000013566 6 6 0.000066219 -0.000186086 -0.000125425 7 6 0.000008564 -0.000016687 -0.000011745 8 6 -0.000005002 0.000009098 0.000001737 9 1 0.000000281 -0.000002130 0.000000251 10 1 0.000000886 -0.000002479 -0.000000168 11 6 -0.000267143 0.000669010 0.000448170 12 8 0.000098125 -0.000236243 -0.000159015 13 6 0.000084700 -0.000209285 -0.000140288 14 1 0.000002226 -0.000034106 0.000044352 15 1 0.000002850 -0.000007021 -0.000004961 16 1 0.000000105 0.000027379 -0.000048772 17 1 0.000004758 -0.000007850 -0.000005242 18 1 0.000000809 0.000000968 -0.000000093 19 6 0.000002779 -0.000000439 -0.000000741 20 6 0.000002505 0.000001766 0.000005630 21 6 -0.000001680 0.000000696 -0.000001117 22 6 0.000000212 -0.000000954 0.000003853 23 1 0.000001142 0.000000282 -0.000002216 24 1 -0.000000424 0.000000874 -0.000001187 25 6 -0.000002031 -0.000001307 -0.000001540 26 1 0.000000407 -0.000000385 0.000000228 27 1 -0.000000776 -0.000000018 0.000000487 28 1 0.000000359 0.000000542 -0.000000148 29 1 -0.000001639 -0.000001906 0.000000097 30 1 -0.000000477 -0.000002843 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669010 RMS 0.000102452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129021 RMS 0.000032586 Search for a local minimum. Step number 2 out of a maximum of 160 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= 1.77D-06 DEPred=-5.35D-07 R=-3.32D+00 Trust test=-3.32D+00 RLast= 1.25D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00547 0.00672 0.00823 0.01017 0.01528 Eigenvalues --- 0.01671 0.01758 0.01768 0.02056 0.02105 Eigenvalues --- 0.02123 0.02149 0.02155 0.02156 0.02177 Eigenvalues --- 0.02179 0.02184 0.02186 0.02201 0.02204 Eigenvalues --- 0.02205 0.02227 0.03591 0.07079 0.07175 Eigenvalues --- 0.07184 0.07400 0.15959 0.15993 0.15995 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16444 0.21996 0.22000 0.22953 0.22957 Eigenvalues --- 0.23926 0.24000 0.24935 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.30709 0.31640 Eigenvalues --- 0.32844 0.34270 0.34405 0.34456 0.34489 Eigenvalues --- 0.34625 0.34644 0.35069 0.35418 0.35421 Eigenvalues --- 0.35571 0.35578 0.35603 0.35619 0.35687 Eigenvalues --- 0.35695 0.41844 0.42214 0.42306 0.42337 Eigenvalues --- 0.45517 0.45664 0.45925 0.45993 0.46730 Eigenvalues --- 0.46734 0.47615 0.48173 0.96861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.80467237D-06. DidBck=T Rises=T En-DIIS coefs: 0.34459 0.65541 Iteration 1 RMS(Cart)= 0.00115292 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R2 2.62320 -0.00000 0.00001 -0.00001 -0.00000 2.62319 R3 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R4 2.79822 0.00001 -0.00006 0.00007 0.00001 2.79823 R5 2.64476 0.00000 0.00001 -0.00001 -0.00000 2.64476 R6 2.64599 0.00000 0.00000 -0.00000 -0.00000 2.64598 R7 2.65213 -0.00000 0.00001 -0.00001 -0.00000 2.65213 R8 2.62205 0.00000 -0.00001 0.00001 0.00000 2.62205 R9 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R10 2.64163 -0.00000 -0.00000 0.00000 -0.00000 2.64163 R11 2.04572 0.00000 -0.00001 0.00001 0.00000 2.04572 R12 2.64416 -0.00000 0.00001 -0.00001 -0.00000 2.64416 R13 2.82624 0.00000 -0.00001 0.00001 0.00000 2.82624 R14 2.61432 0.00000 0.00000 0.00000 0.00000 2.61432 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04700 -0.00000 0.00001 -0.00001 -0.00000 2.04700 R17 2.29921 0.00000 0.00000 -0.00000 0.00000 2.29921 R18 2.86566 -0.00000 0.00001 -0.00001 -0.00000 2.86566 R19 2.06567 0.00003 0.00001 0.00000 0.00001 2.06568 R20 2.05563 -0.00000 0.00000 -0.00000 -0.00000 2.05563 R21 2.06567 -0.00003 -0.00001 -0.00000 -0.00001 2.06566 R22 2.63839 0.00000 0.00001 -0.00001 -0.00000 2.63839 R23 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R24 2.63789 -0.00000 0.00001 -0.00001 -0.00000 2.63789 R25 2.84804 0.00000 -0.00001 0.00001 0.00000 2.84805 R26 2.62377 0.00000 0.00001 -0.00001 0.00000 2.62377 R27 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R28 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R29 2.06289 -0.00000 -0.00000 0.00000 0.00000 2.06289 R30 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06875 R31 2.06257 -0.00000 -0.00000 0.00000 -0.00000 2.06257 A1 2.11321 -0.00000 0.00002 -0.00002 -0.00000 2.11321 A2 2.08801 -0.00000 0.00001 -0.00001 -0.00000 2.08801 A3 2.08171 0.00000 -0.00003 0.00003 0.00000 2.08171 A4 2.11479 0.00000 -0.00002 0.00002 0.00000 2.11480 A5 2.05265 0.00000 -0.00003 0.00003 0.00000 2.05266 A6 2.11573 -0.00000 0.00005 -0.00005 -0.00001 2.11573 A7 2.11274 0.00000 0.00001 -0.00001 0.00000 2.11274 A8 2.11359 -0.00000 0.00001 -0.00002 -0.00000 2.11358 A9 2.05686 0.00000 -0.00003 0.00003 0.00000 2.05686 A10 2.11305 -0.00000 0.00001 -0.00001 -0.00000 2.11305 A11 2.08664 -0.00000 0.00002 -0.00002 -0.00000 2.08664 A12 2.08317 0.00000 -0.00003 0.00003 0.00000 2.08318 A13 2.10803 -0.00000 0.00002 -0.00003 -0.00000 2.10803 A14 2.07406 0.00000 -0.00002 0.00002 0.00000 2.07406 A15 2.10105 -0.00000 -0.00000 0.00000 -0.00000 2.10105 A16 2.06592 0.00000 -0.00003 0.00003 0.00000 2.06592 A17 2.14408 -0.00000 -0.00002 0.00002 0.00000 2.14408 A18 2.07319 -0.00000 0.00005 -0.00005 -0.00000 2.07319 A19 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A20 2.06545 -0.00000 0.00000 -0.00001 -0.00000 2.06545 A21 2.10913 0.00000 -0.00001 0.00001 0.00000 2.10913 A22 2.11395 -0.00000 0.00002 -0.00002 -0.00000 2.11394 A23 2.08486 0.00000 0.00001 -0.00001 -0.00000 2.08486 A24 2.08406 0.00000 -0.00003 0.00003 0.00000 2.08406 A25 2.10665 0.00000 0.00002 -0.00001 0.00001 2.10666 A26 2.07630 -0.00000 -0.00002 0.00003 0.00001 2.07631 A27 2.10021 0.00000 0.00001 -0.00001 0.00001 2.10021 A28 1.93645 0.00009 0.00009 0.00002 0.00011 1.93656 A29 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A30 1.93669 -0.00009 -0.00008 -0.00003 -0.00011 1.93658 A31 1.90930 -0.00003 0.00000 -0.00001 -0.00001 1.90929 A32 1.87484 -0.00000 -0.00001 0.00001 0.00000 1.87484 A33 1.90931 0.00003 0.00000 0.00001 0.00001 1.90932 A34 2.11687 -0.00000 0.00001 -0.00001 -0.00000 2.11687 A35 2.08114 0.00000 -0.00002 0.00002 0.00000 2.08114 A36 2.08517 -0.00000 0.00001 -0.00001 -0.00000 2.08516 A37 2.05356 0.00000 -0.00002 0.00003 0.00000 2.05356 A38 2.11417 -0.00000 0.00002 -0.00002 -0.00000 2.11417 A39 2.11531 0.00000 0.00000 -0.00000 -0.00000 2.11530 A40 2.11674 -0.00000 0.00001 -0.00001 -0.00000 2.11673 A41 2.08509 -0.00000 0.00001 -0.00001 -0.00000 2.08509 A42 2.08130 0.00000 -0.00002 0.00002 0.00000 2.08131 A43 2.11331 -0.00000 0.00001 -0.00001 -0.00000 2.11331 A44 2.08791 -0.00000 0.00003 -0.00003 -0.00000 2.08790 A45 2.08150 0.00000 -0.00004 0.00005 0.00000 2.08151 A46 1.94473 -0.00000 0.00000 -0.00001 -0.00000 1.94473 A47 1.93724 0.00000 0.00000 -0.00000 0.00000 1.93724 A48 1.94439 -0.00000 -0.00001 0.00001 0.00000 1.94439 A49 1.87322 0.00000 -0.00000 0.00000 0.00000 1.87322 A50 1.88710 0.00000 0.00001 -0.00001 -0.00000 1.88710 A51 1.87396 -0.00000 -0.00000 0.00000 0.00000 1.87396 D1 3.14073 0.00000 -0.00017 0.00019 0.00002 3.14075 D2 -0.00470 0.00000 0.00000 0.00001 0.00001 -0.00470 D3 0.02355 0.00000 -0.00013 0.00015 0.00002 0.02357 D4 -3.12189 0.00000 0.00005 -0.00004 0.00001 -3.12188 D5 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D6 -3.13368 0.00000 0.00003 -0.00003 0.00000 -3.13368 D7 3.12032 -0.00000 -0.00005 0.00005 -0.00000 3.12032 D8 -0.01641 -0.00000 -0.00001 0.00001 -0.00000 -0.01641 D9 -2.48158 0.00000 0.00045 -0.00047 -0.00002 -2.48160 D10 0.65925 -0.00000 0.00016 -0.00019 -0.00003 0.65922 D11 0.66399 0.00000 0.00027 -0.00028 -0.00000 0.66399 D12 -2.47836 -0.00000 -0.00002 0.00000 -0.00002 -2.47838 D13 0.00024 -0.00000 -0.00002 0.00001 -0.00001 0.00024 D14 -3.10830 -0.00000 0.00003 -0.00003 -0.00001 -3.10831 D15 3.13799 -0.00000 0.00016 -0.00017 -0.00002 3.13797 D16 0.02945 -0.00000 0.00020 -0.00022 -0.00002 0.02943 D17 3.14070 -0.00000 -0.00034 0.00034 -0.00000 3.14070 D18 0.02648 0.00000 -0.00021 0.00022 0.00002 0.02650 D19 -0.00016 0.00000 -0.00006 0.00007 0.00001 -0.00015 D20 -3.11438 0.00000 0.00008 -0.00004 0.00003 -3.11435 D21 -3.14064 0.00000 0.00031 -0.00033 -0.00001 -3.14065 D22 0.02802 0.00000 0.00027 -0.00027 -0.00001 0.02802 D23 0.00022 -0.00000 0.00003 -0.00006 -0.00003 0.00020 D24 -3.11430 -0.00000 -0.00001 -0.00001 -0.00002 -3.11432 D25 -0.00029 0.00001 0.00007 -0.00000 0.00006 -0.00023 D26 -3.13173 0.00000 0.00012 -0.00010 0.00001 -3.13172 D27 3.11398 0.00000 -0.00007 0.00011 0.00004 3.11403 D28 -0.01746 -0.00000 -0.00002 0.00001 -0.00001 -0.01747 D29 0.00066 -0.00001 -0.00004 -0.00008 -0.00012 0.00054 D30 -3.14139 -0.00002 0.00004 -0.00019 -0.00015 -3.14154 D31 3.13195 -0.00001 -0.00010 0.00003 -0.00007 3.13188 D32 -0.01010 -0.00001 -0.00001 -0.00009 -0.00010 -0.01020 D33 -0.00060 0.00001 0.00002 0.00009 0.00011 -0.00049 D34 3.13149 0.00000 0.00001 0.00003 0.00004 3.13153 D35 3.14143 0.00001 -0.00006 0.00020 0.00013 3.14157 D36 -0.00966 0.00001 -0.00007 0.00014 0.00006 -0.00960 D37 -3.13615 -0.00013 -0.00289 -0.00050 -0.00339 -3.13954 D38 -0.00104 0.00011 0.00223 0.00079 0.00302 0.00199 D39 0.00499 -0.00013 -0.00281 -0.00061 -0.00342 0.00157 D40 3.14010 0.00011 0.00232 0.00068 0.00300 -3.14009 D41 0.00016 -0.00000 -0.00001 -0.00002 -0.00003 0.00012 D42 3.11470 -0.00000 0.00003 -0.00007 -0.00004 3.11466 D43 -3.13169 0.00000 -0.00000 0.00004 0.00004 -3.13166 D44 -0.01716 0.00000 0.00004 -0.00001 0.00003 -0.01713 D45 1.04418 -0.00013 -0.00287 -0.00046 -0.00332 1.04085 D46 -3.13894 -0.00011 -0.00281 -0.00046 -0.00327 3.14098 D47 -1.03870 -0.00013 -0.00286 -0.00046 -0.00332 -1.04203 D48 -2.10388 0.00011 0.00224 0.00083 0.00307 -2.10081 D49 -0.00380 0.00013 0.00229 0.00083 0.00312 -0.00068 D50 2.09643 0.00011 0.00224 0.00082 0.00307 2.09950 D51 0.00311 -0.00000 0.00002 -0.00002 -0.00001 0.00311 D52 -3.11996 -0.00000 0.00008 -0.00008 -0.00001 -3.11997 D53 3.13983 -0.00000 -0.00002 0.00001 -0.00001 3.13982 D54 0.01675 -0.00000 0.00005 -0.00005 -0.00001 0.01674 D55 -0.00759 0.00000 -0.00003 0.00004 0.00001 -0.00759 D56 3.12309 0.00000 0.00004 -0.00004 0.00000 3.12310 D57 3.11547 0.00000 -0.00010 0.00010 0.00001 3.11548 D58 -0.03703 0.00000 -0.00002 0.00002 0.00000 -0.03703 D59 -0.55734 -0.00000 -0.00004 0.00004 0.00000 -0.55734 D60 1.52932 -0.00000 -0.00004 0.00004 0.00000 1.52932 D61 -2.66649 0.00000 -0.00005 0.00005 0.00000 -2.66649 D62 2.60342 -0.00000 0.00002 -0.00002 0.00000 2.60342 D63 -1.59310 0.00000 0.00003 -0.00002 0.00000 -1.59310 D64 0.49427 0.00000 0.00002 -0.00001 0.00000 0.49428 D65 0.00602 0.00000 0.00004 -0.00004 0.00000 0.00603 D66 3.11469 -0.00000 -0.00001 0.00001 0.00000 3.11469 D67 -3.12469 0.00000 -0.00004 0.00004 0.00000 -3.12468 D68 -0.01602 -0.00000 -0.00008 0.00008 0.00000 -0.01602 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005541 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-1.902445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000068 -0.000214 -0.000365 2 6 0 0.000165 -0.000823 1.399430 3 6 0 1.267299 -0.001032 2.165605 4 6 0 1.395067 -0.736996 3.349910 5 6 0 2.582579 -0.738296 4.067581 6 6 0 3.686253 -0.002890 3.625793 7 6 0 3.563487 0.734558 2.443022 8 6 0 2.379075 0.735331 1.728125 9 1 0 2.300944 1.334250 0.828919 10 1 0 4.415335 1.311433 2.106350 11 6 0 4.987491 0.028692 4.362377 12 8 0 5.922818 0.684333 3.943286 13 6 0 5.125643 -0.770612 5.643636 14 1 0 4.953447 -1.834548 5.461206 15 1 0 6.130328 -0.629367 6.036001 16 1 0 4.395660 -0.444022 6.388841 17 1 0 2.644425 -1.327553 4.973595 18 1 0 0.562705 -1.335437 3.699482 19 6 0 -1.189075 -0.001024 -0.716730 20 6 0 -2.425876 0.001164 -0.068948 21 6 0 -2.426282 0.008041 1.326947 22 6 0 -1.239904 0.003554 2.048229 23 1 0 -1.278032 0.034570 3.130647 24 1 0 -3.370752 0.027371 1.860216 25 6 0 -3.714571 -0.027614 -0.849877 26 1 0 -3.613492 0.490600 -1.805336 27 1 0 -4.018399 -1.056569 -1.067575 28 1 0 -4.528020 0.441564 -0.293573 29 1 0 -1.154480 -0.008012 -1.800978 30 1 0 0.941337 -0.022080 -0.536265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399795 0.000000 3 C 2.509511 1.480761 0.000000 4 C 3.703187 2.508401 1.400195 0.000000 5 C 4.874732 3.785730 2.427144 1.387529 0.000000 6 C 5.170879 4.306268 2.825508 2.421685 1.397890 7 C 4.382802 3.785119 2.427042 2.773078 2.402222 8 C 3.031341 2.511807 1.403448 2.401293 2.772372 9 H 2.786245 2.720566 2.153631 3.386158 3.855346 10 H 5.065022 4.659987 3.411189 3.855454 3.377397 11 C 6.626469 5.801150 4.320476 3.810102 2.541412 12 O 7.148536 6.482164 5.030281 4.782552 3.632702 13 C 7.662974 6.698984 5.251264 4.379441 2.992018 14 H 7.598082 6.663000 5.273562 4.280684 2.960570 15 H 8.626430 7.711792 6.246904 5.445122 4.058702 16 H 7.767969 6.664159 5.274334 4.280712 2.960086 17 H 5.787525 4.639717 3.397196 2.132136 1.082548 18 H 3.973462 2.718066 2.151713 1.083125 2.138215 19 C 1.388135 2.427432 3.787034 4.874116 6.136658 20 C 2.426777 2.835809 4.316569 5.180065 6.537759 21 C 2.765564 2.427546 3.787608 4.387502 5.758193 22 C 2.394566 1.399547 2.509954 3.030819 4.386286 23 H 3.381958 2.152244 2.722367 2.790851 4.047157 24 H 3.850199 3.402382 4.648181 5.051384 6.395377 25 C 3.810506 4.342737 5.823476 6.652055 8.021257 26 H 4.068863 4.854950 6.311275 7.291722 8.625116 27 H 4.289732 4.832139 6.285396 6.994420 8.369231 28 H 4.558891 4.854527 6.311036 7.053151 8.424509 29 H 2.138910 3.402333 4.647456 5.793380 6.995635 30 H 1.083472 2.152481 2.721543 3.977353 4.939842 6 7 8 9 10 6 C 0.000000 7 C 1.399231 0.000000 8 C 2.419675 1.383441 0.000000 9 H 3.395516 2.135175 1.083226 0.000000 10 H 2.137220 1.082487 2.149722 2.470426 0.000000 11 C 1.495584 2.491978 3.773917 4.626806 2.657525 12 O 2.361207 2.796383 4.179432 4.820751 2.457659 13 C 2.594789 3.866497 5.014253 5.965809 4.165554 14 H 2.886086 4.200206 5.212251 6.207668 4.630531 15 H 3.489280 4.621521 5.872997 6.755270 4.706384 16 H 2.886571 4.201316 5.213421 6.201840 4.628362 17 H 2.157941 3.391279 3.854734 4.937764 4.280358 18 H 3.396714 3.855939 3.387260 4.288220 4.938294 19 C 6.528885 5.754299 4.387623 4.043788 6.411064 20 C 7.142076 6.536079 5.182280 4.992605 7.297321 21 C 6.530537 6.136024 4.876613 4.934929 7.008141 22 C 5.172599 4.874710 3.706073 3.974302 5.804797 23 H 4.989058 4.939951 3.979016 4.449290 5.924018 24 H 7.274579 6.994529 5.794753 5.910976 7.895097 25 C 8.648956 8.024601 6.660383 6.392139 8.753725 26 H 9.111914 8.343685 6.961041 6.529287 8.968674 27 H 9.082929 8.545023 7.207948 7.017606 9.317140 28 H 9.112259 8.546770 7.202883 6.977938 9.300533 29 H 7.272040 6.389222 5.049073 4.545105 6.930439 30 H 4.985746 4.040337 2.787153 2.356244 4.564026 11 12 13 14 15 11 C 0.000000 12 O 1.216692 0.000000 13 C 1.516443 2.375615 0.000000 14 H 2.163388 3.096534 1.093111 0.000000 15 H 2.130759 2.479581 1.087792 1.779859 0.000000 16 H 2.163396 3.096149 1.093100 1.762157 1.779866 17 H 2.775418 3.982095 2.629749 2.413792 3.710483 18 H 4.677500 5.733212 4.991910 4.757247 6.079168 19 C 7.996760 8.530210 8.995676 8.902768 9.978369 20 C 8.636863 9.287918 9.500247 9.402492 10.529795 21 C 8.011136 8.775539 8.733366 8.657231 9.787597 22 C 6.643520 7.440383 7.351631 7.306479 8.403763 23 H 6.385449 7.275631 6.926073 6.910603 7.985341 24 H 8.724737 9.546791 9.334869 9.258842 10.398990 25 C 10.143798 10.787055 10.993960 10.873331 12.029108 26 H 10.593910 11.136668 11.552070 11.471765 12.557185 27 H 10.572048 11.267974 11.346172 11.123140 12.395157 28 H 10.601570 11.279624 11.397940 11.322384 12.442298 29 H 8.701269 9.141337 9.769534 9.663453 10.717870 30 H 6.353789 6.736508 7.500660 7.439874 8.395779 16 17 18 19 20 16 H 0.000000 17 H 2.418754 0.000000 18 H 4.766426 2.440694 0.000000 19 C 9.048461 6.988219 4.934807 0.000000 20 C 9.403966 7.273285 4.991911 1.396173 0.000000 21 C 8.506823 6.387013 4.045726 2.389012 1.395912 22 C 7.127470 5.041590 2.787280 2.765429 2.426720 23 H 6.560156 4.542852 2.364065 3.848570 3.399422 24 H 9.002655 6.907337 4.551069 3.376561 2.148290 25 C 10.878800 8.720063 6.379824 2.529143 1.507121 26 H 11.496285 9.403250 7.146891 2.702693 2.159866 27 H 11.259206 8.997910 6.617334 3.040121 2.156892 28 H 11.183514 9.072861 6.709523 3.394627 2.159495 29 H 9.902893 7.878306 5.913192 1.084823 2.148595 30 H 7.750321 5.912980 4.450823 2.138146 3.399566 21 22 23 24 25 21 C 0.000000 22 C 1.388438 0.000000 23 H 2.138345 1.083534 0.000000 24 H 1.084791 2.139258 2.448168 0.000000 25 C 2.529727 3.811032 4.667458 2.732369 0.000000 26 H 3.384305 4.552042 5.479623 3.702671 1.091634 27 H 3.066262 4.307217 5.130815 3.188468 1.094738 28 H 2.689113 4.060492 4.738497 2.479845 1.091467 29 H 3.376633 3.850172 4.933356 4.279890 2.731125 30 H 3.848809 3.382023 4.286613 4.933526 4.666462 26 27 28 29 30 26 H 0.000000 27 H 1.761242 0.000000 28 H 1.767539 1.761588 0.000000 29 H 2.509058 3.136779 3.722252 0.000000 30 H 4.756033 5.094255 5.494336 2.447886 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206392 -1.097373 0.468371 2 6 0 -1.469180 -0.005825 -0.005408 3 6 0 0.011456 -0.024694 -0.009285 4 6 0 0.749201 1.126758 0.291442 5 6 0 2.136617 1.109229 0.288944 6 6 0 2.836712 -0.062041 -0.014522 7 6 0 2.104015 -1.215315 -0.316124 8 6 0 0.720699 -1.196923 -0.313457 9 1 0 0.176298 -2.096188 -0.574854 10 1 0 2.646570 -2.119626 -0.560325 11 6 0 4.330518 -0.133106 -0.030707 12 8 0 4.900050 -1.173342 -0.302521 13 6 0 5.128619 1.113867 0.297464 14 1 0 4.894235 1.474898 1.302258 15 1 0 6.188250 0.875417 0.237343 16 1 0 4.897922 1.921194 -0.402443 17 1 0 2.670684 2.017914 0.535870 18 1 0 0.230167 2.040153 0.555020 19 6 0 -3.594376 -1.077266 0.472063 20 6 0 -4.304773 0.028532 0.001056 21 6 0 -3.570215 1.114399 -0.478409 22 6 0 -2.181837 1.101494 -0.479430 23 1 0 -1.644578 1.951772 -0.882450 24 1 0 -4.092514 1.981962 -0.867397 25 6 0 -5.811287 0.057815 0.032223 26 1 0 -6.232342 -0.940658 -0.099799 27 1 0 -6.176410 0.441582 0.990273 28 1 0 -6.213480 0.702231 -0.751530 29 1 0 -4.135783 -1.936728 0.852910 30 1 0 -1.688065 -1.964497 0.859962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2340471 0.2019860 0.1887684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4574304573 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.50D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199121/Gau-1598813.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000008 0.000000 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459121565 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001129 0.000000829 -0.000000766 2 6 -0.000004150 0.000000829 -0.000009035 3 6 0.000004105 0.000003801 0.000011235 4 6 -0.000000000 0.000001460 0.000001264 5 6 -0.000000170 0.000001840 0.000001563 6 6 -0.000005875 -0.000001222 -0.000001465 7 6 0.000001780 -0.000000069 -0.000000412 8 6 -0.000001530 -0.000001318 -0.000004019 9 1 0.000000900 -0.000002823 -0.000000908 10 1 0.000000731 -0.000001935 -0.000000119 11 6 0.000003356 0.000000068 0.000001144 12 8 0.000001483 -0.000000956 -0.000000991 13 6 -0.000001984 0.000005090 0.000001687 14 1 0.000000023 -0.000000504 -0.000001301 15 1 -0.000000105 0.000000447 -0.000000016 16 1 0.000000110 -0.000001004 0.000000180 17 1 0.000001421 -0.000000097 -0.000000144 18 1 0.000001742 -0.000001073 -0.000001310 19 6 0.000001821 -0.000000387 -0.000000728 20 6 0.000002092 0.000001581 0.000003997 21 6 -0.000001072 0.000000919 -0.000000146 22 6 -0.000000128 -0.000000714 0.000002915 23 1 0.000000631 0.000000313 -0.000001768 24 1 -0.000000361 0.000000791 -0.000000925 25 6 -0.000001709 -0.000001239 -0.000001316 26 1 0.000000377 -0.000000451 0.000000221 27 1 -0.000000792 -0.000000087 0.000000513 28 1 0.000000342 0.000000504 -0.000000079 29 1 -0.000001365 -0.000001798 0.000000095 30 1 -0.000000544 -0.000002792 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011235 RMS 0.000002285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008339 RMS 0.000001262 Search for a local minimum. Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-06 DEPred=-1.90D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.5227D-01 3.0418D-02 Trust test= 9.97D-01 RLast= 1.01D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00541 0.00672 0.00821 0.01016 0.01530 Eigenvalues --- 0.01689 0.01756 0.01777 0.02006 0.02103 Eigenvalues --- 0.02123 0.02151 0.02155 0.02157 0.02179 Eigenvalues --- 0.02183 0.02185 0.02191 0.02201 0.02204 Eigenvalues --- 0.02206 0.02227 0.03573 0.07079 0.07175 Eigenvalues --- 0.07184 0.07404 0.15918 0.15993 0.15995 Eigenvalues --- 0.15995 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16488 0.21991 0.22001 0.22955 0.22958 Eigenvalues --- 0.23836 0.24000 0.24878 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25059 0.30704 0.31629 Eigenvalues --- 0.32830 0.34191 0.34272 0.34457 0.34486 Eigenvalues --- 0.34625 0.34644 0.35069 0.35418 0.35421 Eigenvalues --- 0.35570 0.35579 0.35600 0.35618 0.35688 Eigenvalues --- 0.35695 0.41848 0.42214 0.42308 0.42343 Eigenvalues --- 0.45512 0.45663 0.45931 0.45992 0.46727 Eigenvalues --- 0.46735 0.47615 0.48171 0.96864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.30526198D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07776 -0.01570 -0.06206 Iteration 1 RMS(Cart)= 0.00007531 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R2 2.62319 -0.00000 -0.00000 -0.00000 -0.00000 2.62319 R3 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R4 2.79823 0.00001 0.00001 0.00002 0.00003 2.79826 R5 2.64476 0.00000 -0.00000 0.00000 0.00000 2.64476 R6 2.64598 0.00000 -0.00000 0.00000 0.00000 2.64599 R7 2.65213 -0.00000 -0.00000 0.00000 -0.00000 2.65213 R8 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R9 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R10 2.64163 -0.00000 0.00000 -0.00001 -0.00001 2.64162 R11 2.04572 0.00000 0.00000 -0.00000 0.00000 2.04572 R12 2.64416 -0.00000 -0.00000 -0.00000 -0.00000 2.64416 R13 2.82624 0.00000 0.00000 0.00001 0.00001 2.82625 R14 2.61432 0.00000 0.00000 0.00000 0.00000 2.61433 R15 2.04560 -0.00000 -0.00000 -0.00000 -0.00000 2.04560 R16 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R17 2.29921 0.00000 -0.00000 0.00000 0.00000 2.29922 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R20 2.05563 -0.00000 -0.00000 -0.00000 -0.00000 2.05563 R21 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R22 2.63839 0.00000 -0.00000 0.00000 0.00000 2.63839 R23 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R24 2.63789 -0.00000 -0.00000 -0.00000 -0.00000 2.63789 R25 2.84805 0.00000 0.00000 0.00001 0.00001 2.84805 R26 2.62377 0.00000 -0.00000 0.00000 0.00000 2.62377 R27 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R28 2.04758 -0.00000 -0.00000 -0.00001 -0.00001 2.04758 R29 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R30 2.06875 0.00000 -0.00000 0.00000 0.00000 2.06876 R31 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A1 2.11321 -0.00000 -0.00000 -0.00000 -0.00000 2.11321 A2 2.08801 -0.00000 -0.00000 -0.00000 -0.00000 2.08801 A3 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A4 2.11480 0.00000 0.00000 0.00001 0.00001 2.11481 A5 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 A6 2.11573 -0.00000 -0.00001 -0.00001 -0.00001 2.11571 A7 2.11274 0.00000 -0.00000 0.00001 0.00001 2.11275 A8 2.11358 -0.00000 -0.00000 -0.00001 -0.00002 2.11357 A9 2.05686 0.00000 0.00000 0.00000 0.00000 2.05687 A10 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A11 2.08664 0.00000 -0.00000 0.00000 0.00000 2.08664 A12 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A13 2.10803 -0.00000 -0.00000 -0.00000 -0.00000 2.10802 A14 2.07406 0.00000 0.00000 0.00001 0.00001 2.07407 A15 2.10105 -0.00000 0.00000 -0.00001 -0.00001 2.10105 A16 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 A17 2.14408 -0.00000 0.00000 -0.00001 -0.00001 2.14407 A18 2.07319 -0.00000 -0.00000 0.00000 -0.00000 2.07319 A19 2.10857 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A20 2.06545 -0.00000 -0.00000 -0.00001 -0.00001 2.06544 A21 2.10913 0.00000 0.00000 0.00001 0.00001 2.10914 A22 2.11394 -0.00000 -0.00000 -0.00000 -0.00000 2.11394 A23 2.08486 0.00000 -0.00000 0.00000 0.00000 2.08486 A24 2.08406 0.00000 0.00000 -0.00000 0.00000 2.08407 A25 2.10666 0.00000 -0.00000 0.00001 0.00001 2.10667 A26 2.07631 -0.00000 0.00000 -0.00001 -0.00001 2.07630 A27 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10022 A28 1.93656 -0.00000 -0.00000 -0.00003 -0.00003 1.93654 A29 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A30 1.93658 0.00000 -0.00000 0.00002 0.00002 1.93661 A31 1.90929 0.00000 -0.00000 -0.00000 -0.00000 1.90929 A32 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87483 A33 1.90932 -0.00000 0.00000 0.00001 0.00001 1.90933 A34 2.11687 -0.00000 -0.00000 -0.00000 -0.00000 2.11687 A35 2.08114 0.00000 0.00000 0.00001 0.00001 2.08115 A36 2.08516 -0.00000 -0.00000 -0.00001 -0.00001 2.08516 A37 2.05356 0.00000 0.00000 0.00000 0.00001 2.05357 A38 2.11417 -0.00000 -0.00000 -0.00001 -0.00001 2.11416 A39 2.11530 0.00000 -0.00000 0.00000 0.00000 2.11531 A40 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A41 2.08509 -0.00000 -0.00000 -0.00000 -0.00001 2.08509 A42 2.08131 0.00000 0.00000 0.00001 0.00001 2.08132 A43 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A44 2.08790 -0.00000 -0.00000 -0.00000 -0.00000 2.08790 A45 2.08151 0.00000 0.00000 -0.00000 0.00000 2.08151 A46 1.94473 -0.00000 -0.00000 -0.00001 -0.00001 1.94473 A47 1.93724 0.00000 -0.00000 0.00001 0.00001 1.93725 A48 1.94439 -0.00000 0.00000 -0.00000 -0.00000 1.94439 A49 1.87322 0.00000 0.00000 0.00000 0.00000 1.87322 A50 1.88710 0.00000 -0.00000 -0.00000 -0.00000 1.88710 A51 1.87396 -0.00000 0.00000 0.00000 0.00000 1.87396 D1 3.14075 0.00000 0.00002 0.00002 0.00004 3.14079 D2 -0.00470 0.00000 0.00000 0.00003 0.00003 -0.00467 D3 0.02357 0.00000 0.00001 0.00005 0.00006 0.02363 D4 -3.12188 0.00000 -0.00000 0.00006 0.00005 -3.12183 D5 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D6 -3.13368 0.00000 -0.00000 0.00002 0.00001 -3.13366 D7 3.12032 -0.00000 0.00000 -0.00002 -0.00002 3.12030 D8 -0.01641 -0.00000 0.00000 -0.00001 -0.00001 -0.01642 D9 -2.48160 0.00000 -0.00004 0.00006 0.00002 -2.48158 D10 0.65922 -0.00000 -0.00002 -0.00005 -0.00007 0.65915 D11 0.66399 0.00000 -0.00003 0.00005 0.00003 0.66401 D12 -2.47838 -0.00000 0.00000 -0.00006 -0.00006 -2.47844 D13 0.00024 -0.00000 0.00000 -0.00004 -0.00004 0.00020 D14 -3.10831 -0.00000 -0.00000 -0.00002 -0.00003 -3.10834 D15 3.13797 -0.00000 -0.00002 -0.00003 -0.00005 3.13792 D16 0.02943 -0.00000 -0.00002 -0.00002 -0.00004 0.02939 D17 3.14070 -0.00000 0.00003 -0.00003 -0.00000 3.14070 D18 0.02650 0.00000 0.00002 0.00003 0.00005 0.02655 D19 -0.00015 0.00000 0.00001 0.00008 0.00008 -0.00006 D20 -3.11435 0.00000 -0.00000 0.00014 0.00014 -3.11421 D21 -3.14065 -0.00000 -0.00003 0.00003 -0.00001 -3.14066 D22 0.02802 -0.00000 -0.00003 0.00001 -0.00001 0.02800 D23 0.00020 -0.00000 -0.00001 -0.00009 -0.00009 0.00011 D24 -3.11432 -0.00000 -0.00000 -0.00010 -0.00010 -3.11442 D25 -0.00023 -0.00000 -0.00000 -0.00001 -0.00001 -0.00024 D26 -3.13172 0.00000 -0.00001 0.00003 0.00002 -3.13170 D27 3.11403 -0.00000 0.00001 -0.00008 -0.00007 3.11396 D28 -0.01747 -0.00000 0.00000 -0.00003 -0.00003 -0.01750 D29 0.00054 -0.00000 -0.00001 -0.00004 -0.00005 0.00049 D30 -3.14154 -0.00000 -0.00002 -0.00001 -0.00003 -3.14156 D31 3.13188 -0.00000 0.00000 -0.00009 -0.00009 3.13179 D32 -0.01020 -0.00000 -0.00001 -0.00006 -0.00006 -0.01026 D33 -0.00049 0.00000 0.00001 0.00004 0.00004 -0.00045 D34 3.13153 0.00000 0.00000 0.00006 0.00006 3.13159 D35 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D36 -0.00960 0.00000 0.00001 0.00002 0.00004 -0.00956 D37 -3.13954 0.00000 0.00001 0.00002 0.00003 -3.13951 D38 0.00199 0.00000 0.00002 0.00002 0.00005 0.00203 D39 0.00157 0.00000 -0.00000 0.00005 0.00005 0.00162 D40 -3.14009 0.00000 0.00001 0.00006 0.00007 -3.14002 D41 0.00012 0.00000 -0.00000 0.00003 0.00003 0.00015 D42 3.11466 0.00000 -0.00001 0.00004 0.00003 3.11469 D43 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13164 D44 -0.01713 0.00000 -0.00000 0.00002 0.00002 -0.01711 D45 1.04085 0.00000 0.00001 0.00012 0.00014 1.04099 D46 3.14098 -0.00000 0.00001 0.00011 0.00012 3.14110 D47 -1.04203 0.00000 0.00001 0.00013 0.00014 -1.04189 D48 -2.10081 0.00000 0.00003 0.00013 0.00015 -2.10065 D49 -0.00068 -0.00000 0.00003 0.00011 0.00014 -0.00054 D50 2.09950 0.00000 0.00003 0.00013 0.00016 2.09966 D51 0.00311 -0.00000 -0.00000 -0.00003 -0.00003 0.00308 D52 -3.11997 -0.00000 -0.00001 0.00000 -0.00001 -3.11998 D53 3.13982 -0.00000 0.00000 -0.00004 -0.00004 3.13978 D54 0.01674 -0.00000 -0.00000 -0.00001 -0.00001 0.01673 D55 -0.00759 0.00000 0.00000 0.00001 0.00002 -0.00757 D56 3.12310 0.00000 -0.00000 0.00003 0.00002 3.12312 D57 3.11548 -0.00000 0.00001 -0.00001 -0.00000 3.11547 D58 -0.03703 0.00000 0.00000 -0.00000 0.00000 -0.03702 D59 -0.55734 -0.00000 0.00000 -0.00001 -0.00000 -0.55735 D60 1.52932 -0.00000 0.00000 -0.00000 -0.00000 1.52932 D61 -2.66649 0.00000 0.00000 -0.00000 0.00000 -2.66648 D62 2.60342 -0.00000 -0.00000 0.00002 0.00002 2.60344 D63 -1.59310 0.00000 -0.00000 0.00002 0.00002 -1.59307 D64 0.49428 0.00000 -0.00000 0.00003 0.00003 0.49430 D65 0.00603 0.00000 -0.00000 0.00002 0.00002 0.00604 D66 3.11469 0.00000 0.00000 0.00000 0.00000 3.11470 D67 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D68 -0.01602 -0.00000 0.00001 -0.00001 -0.00000 -0.01602 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.648628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4808 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4002 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4034 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4956 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2167 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3962 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5071 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3884 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0835 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.078 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.6342 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.2732 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1689 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.6086 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.2222 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.051 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.0995 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8495 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0689 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.5555 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.3572 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.781 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8349 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3815 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.3686 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.8465 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7849 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8119 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3414 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8443 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1201 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.4538 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.4081 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7028 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9638 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3334 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9568 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6907 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9581 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3945 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4202 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.396 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2878 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2405 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4711 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.6604 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1329 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.198 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.28 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.467 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2501 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.0836 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.6281 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.2616 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.425 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9958 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4052 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3276 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1227 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3701 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.9516 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.2693 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 1.3502 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) -178.8706 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 0.1746 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) -179.5465 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) 178.781 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.9401 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -142.1853 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 37.7707 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) 38.0436 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) -142.0005 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.0136 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -178.093 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.7926 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 1.6861 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9489 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) 1.5184 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.0084 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -178.4389 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.946 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 1.6053 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0113 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -178.4375 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0129 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.4343 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 178.4206 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -1.0008 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.031 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9967 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.4434 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.5843 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0281 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.4235 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.9984 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.5499 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.8825 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.1137 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0897 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.9141 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0071 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 178.4566 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.4307 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.9812 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6364 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.965 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7037 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3674 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0388 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2925 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.1779 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.7612 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.8984 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 0.9593 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4347 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 178.9402 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.5036 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.1214 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.9333 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 87.6238 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.7785 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.1652 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -91.2777 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.32 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.3452 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 178.4586 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.0311 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.9176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000068 -0.000214 -0.000365 2 6 0 0.000165 -0.000823 1.399430 3 6 0 1.267299 -0.001032 2.165605 4 6 0 1.395067 -0.736996 3.349910 5 6 0 2.582579 -0.738296 4.067581 6 6 0 3.686253 -0.002890 3.625793 7 6 0 3.563487 0.734558 2.443022 8 6 0 2.379075 0.735331 1.728125 9 1 0 2.300944 1.334250 0.828919 10 1 0 4.415335 1.311433 2.106350 11 6 0 4.987491 0.028692 4.362377 12 8 0 5.922818 0.684333 3.943286 13 6 0 5.125643 -0.770612 5.643636 14 1 0 4.953447 -1.834548 5.461206 15 1 0 6.130328 -0.629367 6.036001 16 1 0 4.395660 -0.444022 6.388841 17 1 0 2.644425 -1.327553 4.973595 18 1 0 0.562705 -1.335437 3.699482 19 6 0 -1.189075 -0.001024 -0.716730 20 6 0 -2.425876 0.001164 -0.068948 21 6 0 -2.426282 0.008041 1.326947 22 6 0 -1.239904 0.003554 2.048229 23 1 0 -1.278032 0.034570 3.130647 24 1 0 -3.370752 0.027371 1.860216 25 6 0 -3.714571 -0.027614 -0.849877 26 1 0 -3.613492 0.490600 -1.805336 27 1 0 -4.018399 -1.056569 -1.067575 28 1 0 -4.528020 0.441564 -0.293573 29 1 0 -1.154480 -0.008012 -1.800978 30 1 0 0.941337 -0.022080 -0.536265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399795 0.000000 3 C 2.509511 1.480761 0.000000 4 C 3.703187 2.508401 1.400195 0.000000 5 C 4.874732 3.785730 2.427144 1.387529 0.000000 6 C 5.170879 4.306268 2.825508 2.421685 1.397890 7 C 4.382802 3.785119 2.427042 2.773078 2.402222 8 C 3.031341 2.511807 1.403448 2.401293 2.772372 9 H 2.786245 2.720566 2.153631 3.386158 3.855346 10 H 5.065022 4.659987 3.411189 3.855454 3.377397 11 C 6.626469 5.801150 4.320476 3.810102 2.541412 12 O 7.148536 6.482164 5.030281 4.782552 3.632702 13 C 7.662974 6.698984 5.251264 4.379441 2.992018 14 H 7.598082 6.663000 5.273562 4.280684 2.960570 15 H 8.626430 7.711792 6.246904 5.445122 4.058702 16 H 7.767969 6.664159 5.274334 4.280712 2.960086 17 H 5.787525 4.639717 3.397196 2.132136 1.082548 18 H 3.973462 2.718066 2.151713 1.083125 2.138215 19 C 1.388135 2.427432 3.787034 4.874116 6.136658 20 C 2.426777 2.835809 4.316569 5.180065 6.537759 21 C 2.765564 2.427546 3.787608 4.387502 5.758193 22 C 2.394566 1.399547 2.509954 3.030819 4.386286 23 H 3.381958 2.152244 2.722367 2.790851 4.047157 24 H 3.850199 3.402382 4.648181 5.051384 6.395377 25 C 3.810506 4.342737 5.823476 6.652055 8.021257 26 H 4.068863 4.854950 6.311275 7.291722 8.625116 27 H 4.289732 4.832139 6.285396 6.994420 8.369231 28 H 4.558891 4.854527 6.311036 7.053151 8.424509 29 H 2.138910 3.402333 4.647456 5.793380 6.995635 30 H 1.083472 2.152481 2.721543 3.977353 4.939842 6 7 8 9 10 6 C 0.000000 7 C 1.399231 0.000000 8 C 2.419675 1.383441 0.000000 9 H 3.395516 2.135175 1.083226 0.000000 10 H 2.137220 1.082487 2.149722 2.470426 0.000000 11 C 1.495584 2.491978 3.773917 4.626806 2.657525 12 O 2.361207 2.796383 4.179432 4.820751 2.457659 13 C 2.594789 3.866497 5.014253 5.965809 4.165554 14 H 2.886086 4.200206 5.212251 6.207668 4.630531 15 H 3.489280 4.621521 5.872997 6.755270 4.706384 16 H 2.886571 4.201316 5.213421 6.201840 4.628362 17 H 2.157941 3.391279 3.854734 4.937764 4.280358 18 H 3.396714 3.855939 3.387260 4.288220 4.938294 19 C 6.528885 5.754299 4.387623 4.043788 6.411064 20 C 7.142076 6.536079 5.182280 4.992605 7.297321 21 C 6.530537 6.136024 4.876613 4.934929 7.008141 22 C 5.172599 4.874710 3.706073 3.974302 5.804797 23 H 4.989058 4.939951 3.979016 4.449290 5.924018 24 H 7.274579 6.994529 5.794753 5.910976 7.895097 25 C 8.648956 8.024601 6.660383 6.392139 8.753725 26 H 9.111914 8.343685 6.961041 6.529287 8.968674 27 H 9.082929 8.545023 7.207948 7.017606 9.317140 28 H 9.112259 8.546770 7.202883 6.977938 9.300533 29 H 7.272040 6.389222 5.049073 4.545105 6.930439 30 H 4.985746 4.040337 2.787153 2.356244 4.564026 11 12 13 14 15 11 C 0.000000 12 O 1.216692 0.000000 13 C 1.516443 2.375615 0.000000 14 H 2.163388 3.096534 1.093111 0.000000 15 H 2.130759 2.479581 1.087792 1.779859 0.000000 16 H 2.163396 3.096149 1.093100 1.762157 1.779866 17 H 2.775418 3.982095 2.629749 2.413792 3.710483 18 H 4.677500 5.733212 4.991910 4.757247 6.079168 19 C 7.996760 8.530210 8.995676 8.902768 9.978369 20 C 8.636863 9.287918 9.500247 9.402492 10.529795 21 C 8.011136 8.775539 8.733366 8.657231 9.787597 22 C 6.643520 7.440383 7.351631 7.306479 8.403763 23 H 6.385449 7.275631 6.926073 6.910603 7.985341 24 H 8.724737 9.546791 9.334869 9.258842 10.398990 25 C 10.143798 10.787055 10.993960 10.873331 12.029108 26 H 10.593910 11.136668 11.552070 11.471765 12.557185 27 H 10.572048 11.267974 11.346172 11.123140 12.395157 28 H 10.601570 11.279624 11.397940 11.322384 12.442298 29 H 8.701269 9.141337 9.769534 9.663453 10.717870 30 H 6.353789 6.736508 7.500660 7.439874 8.395779 16 17 18 19 20 16 H 0.000000 17 H 2.418754 0.000000 18 H 4.766426 2.440694 0.000000 19 C 9.048461 6.988219 4.934807 0.000000 20 C 9.403966 7.273285 4.991911 1.396173 0.000000 21 C 8.506823 6.387013 4.045726 2.389012 1.395912 22 C 7.127470 5.041590 2.787280 2.765429 2.426720 23 H 6.560156 4.542852 2.364065 3.848570 3.399422 24 H 9.002655 6.907337 4.551069 3.376561 2.148290 25 C 10.878800 8.720063 6.379824 2.529143 1.507121 26 H 11.496285 9.403250 7.146891 2.702693 2.159866 27 H 11.259206 8.997910 6.617334 3.040121 2.156892 28 H 11.183514 9.072861 6.709523 3.394627 2.159495 29 H 9.902893 7.878306 5.913192 1.084823 2.148595 30 H 7.750321 5.912980 4.450823 2.138146 3.399566 21 22 23 24 25 21 C 0.000000 22 C 1.388438 0.000000 23 H 2.138345 1.083534 0.000000 24 H 1.084791 2.139258 2.448168 0.000000 25 C 2.529727 3.811032 4.667458 2.732369 0.000000 26 H 3.384305 4.552042 5.479623 3.702671 1.091634 27 H 3.066262 4.307217 5.130815 3.188468 1.094738 28 H 2.689113 4.060492 4.738497 2.479845 1.091467 29 H 3.376633 3.850172 4.933356 4.279890 2.731125 30 H 3.848809 3.382023 4.286613 4.933526 4.666462 26 27 28 29 30 26 H 0.000000 27 H 1.761242 0.000000 28 H 1.767539 1.761588 0.000000 29 H 2.509058 3.136779 3.722252 0.000000 30 H 4.756033 5.094255 5.494336 2.447886 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206392 -1.097373 0.468371 2 6 0 -1.469180 -0.005825 -0.005408 3 6 0 0.011456 -0.024694 -0.009285 4 6 0 0.749201 1.126758 0.291442 5 6 0 2.136617 1.109229 0.288944 6 6 0 2.836712 -0.062041 -0.014522 7 6 0 2.104015 -1.215315 -0.316124 8 6 0 0.720699 -1.196923 -0.313457 9 1 0 0.176298 -2.096188 -0.574854 10 1 0 2.646570 -2.119626 -0.560325 11 6 0 4.330518 -0.133106 -0.030707 12 8 0 4.900050 -1.173342 -0.302521 13 6 0 5.128619 1.113867 0.297464 14 1 0 4.894235 1.474898 1.302258 15 1 0 6.188250 0.875417 0.237343 16 1 0 4.897922 1.921194 -0.402443 17 1 0 2.670684 2.017914 0.535870 18 1 0 0.230167 2.040153 0.555020 19 6 0 -3.594376 -1.077266 0.472063 20 6 0 -4.304773 0.028532 0.001056 21 6 0 -3.570215 1.114399 -0.478409 22 6 0 -2.181837 1.101494 -0.479430 23 1 0 -1.644578 1.951772 -0.882450 24 1 0 -4.092514 1.981962 -0.867397 25 6 0 -5.811287 0.057815 0.032223 26 1 0 -6.232342 -0.940658 -0.099799 27 1 0 -6.176410 0.441582 0.990273 28 1 0 -6.213480 0.702231 -0.751530 29 1 0 -4.135783 -1.936728 0.852910 30 1 0 -1.688065 -1.964497 0.859962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2340471 0.2019860 0.1887684 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11066 -10.26307 -10.20080 -10.19225 -10.19145 Alpha occ. eigenvalues -- -10.19121 -10.18869 -10.18576 -10.18416 -10.18353 Alpha occ. eigenvalues -- -10.18277 -10.18256 -10.17965 -10.17950 -10.17510 Alpha occ. eigenvalues -- -10.17497 -1.04479 -0.88549 -0.86563 -0.80646 Alpha occ. eigenvalues -- -0.77078 -0.76381 -0.75612 -0.73905 -0.69694 Alpha occ. eigenvalues -- -0.63843 -0.63283 -0.60685 -0.59043 -0.56274 Alpha occ. eigenvalues -- -0.53315 -0.49323 -0.48758 -0.47334 -0.46472 Alpha occ. eigenvalues -- -0.45394 -0.45003 -0.44344 -0.43777 -0.43175 Alpha occ. eigenvalues -- -0.42878 -0.42417 -0.40156 -0.40017 -0.38936 Alpha occ. eigenvalues -- -0.38069 -0.37249 -0.36101 -0.35637 -0.35391 Alpha occ. eigenvalues -- -0.34508 -0.28526 -0.27040 -0.26620 -0.25768 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- -0.07304 -0.02762 -0.02299 -0.01975 -0.00412 Alpha virt. eigenvalues -- 0.00287 0.01343 0.01658 0.02903 0.03047 Alpha virt. eigenvalues -- 0.03380 0.03899 0.04154 0.04647 0.04967 Alpha virt. eigenvalues -- 0.05220 0.05611 0.05959 0.06869 0.07444 Alpha virt. eigenvalues -- 0.07761 0.08282 0.08484 0.09328 0.09735 Alpha virt. eigenvalues -- 0.09879 0.10890 0.11156 0.11456 0.11579 Alpha virt. eigenvalues -- 0.12255 0.12817 0.13254 0.13637 0.14087 Alpha virt. eigenvalues -- 0.14625 0.14920 0.15342 0.15482 0.15789 Alpha virt. eigenvalues -- 0.16060 0.16469 0.17227 0.17622 0.18135 Alpha virt. eigenvalues -- 0.18773 0.18996 0.19337 0.19446 0.19677 Alpha virt. eigenvalues -- 0.20132 0.20458 0.20700 0.20939 0.21343 Alpha virt. eigenvalues -- 0.21536 0.21901 0.22266 0.22712 0.22970 Alpha virt. eigenvalues -- 0.23122 0.23876 0.24013 0.24222 0.24490 Alpha virt. eigenvalues -- 0.25283 0.25586 0.26005 0.26068 0.26548 Alpha virt. eigenvalues -- 0.27056 0.27458 0.28108 0.28556 0.28992 Alpha virt. eigenvalues -- 0.29339 0.29609 0.29782 0.30371 0.30466 Alpha virt. eigenvalues -- 0.30782 0.31650 0.32033 0.32484 0.33287 Alpha virt. eigenvalues -- 0.33847 0.34793 0.35459 0.36286 0.37875 Alpha virt. eigenvalues -- 0.38539 0.39702 0.40659 0.41932 0.42244 Alpha virt. eigenvalues -- 0.43479 0.45560 0.45832 0.46707 0.47098 Alpha virt. eigenvalues -- 0.49176 0.49611 0.50403 0.50668 0.51583 Alpha virt. eigenvalues -- 0.52182 0.52463 0.52912 0.53337 0.53450 Alpha virt. eigenvalues -- 0.53518 0.54064 0.54447 0.55299 0.55640 Alpha virt. eigenvalues -- 0.56598 0.57043 0.57422 0.57885 0.58823 Alpha virt. eigenvalues -- 0.59202 0.59716 0.60040 0.60753 0.61383 Alpha virt. eigenvalues -- 0.62363 0.62802 0.63286 0.63695 0.64137 Alpha virt. eigenvalues -- 0.64840 0.65358 0.66043 0.66192 0.67036 Alpha virt. eigenvalues -- 0.67381 0.67527 0.68304 0.68666 0.69215 Alpha virt. eigenvalues -- 0.69900 0.70389 0.70789 0.71354 0.72262 Alpha virt. eigenvalues -- 0.72494 0.72763 0.73399 0.74207 0.74845 Alpha virt. eigenvalues -- 0.75854 0.76552 0.77186 0.77907 0.78500 Alpha virt. eigenvalues -- 0.79190 0.79755 0.80631 0.80827 0.81311 Alpha virt. eigenvalues -- 0.81983 0.82052 0.83679 0.83797 0.84362 Alpha virt. eigenvalues -- 0.84820 0.85544 0.86865 0.87205 0.88946 Alpha virt. eigenvalues -- 0.89130 0.89373 0.90414 0.91355 0.93490 Alpha virt. eigenvalues -- 0.93757 0.95191 0.96015 0.97954 0.98852 Alpha virt. eigenvalues -- 1.00200 1.01410 1.02072 1.04051 1.04548 Alpha virt. eigenvalues -- 1.05235 1.05879 1.06465 1.08769 1.10136 Alpha virt. eigenvalues -- 1.11005 1.11261 1.12327 1.12574 1.14355 Alpha virt. eigenvalues -- 1.14805 1.16783 1.17520 1.18202 1.19114 Alpha virt. eigenvalues -- 1.19906 1.20478 1.21567 1.22096 1.22552 Alpha virt. eigenvalues -- 1.24646 1.24935 1.26720 1.27652 1.28022 Alpha virt. eigenvalues -- 1.28746 1.30025 1.30801 1.31597 1.33066 Alpha virt. eigenvalues -- 1.33343 1.34437 1.35129 1.36472 1.36862 Alpha virt. eigenvalues -- 1.37729 1.39741 1.40139 1.41558 1.42375 Alpha virt. eigenvalues -- 1.43098 1.43303 1.44746 1.45138 1.45265 Alpha virt. eigenvalues -- 1.48995 1.50734 1.52045 1.54076 1.56772 Alpha virt. eigenvalues -- 1.57897 1.60239 1.62716 1.63743 1.64689 Alpha virt. eigenvalues -- 1.65158 1.68337 1.68408 1.69524 1.71270 Alpha virt. eigenvalues -- 1.71823 1.73610 1.75429 1.77628 1.77847 Alpha virt. eigenvalues -- 1.78442 1.78867 1.80610 1.81729 1.81966 Alpha virt. eigenvalues -- 1.84528 1.85872 1.87494 1.88787 1.89807 Alpha virt. eigenvalues -- 1.93643 1.94690 1.97766 1.98335 1.98488 Alpha virt. eigenvalues -- 1.99936 2.01347 2.03144 2.09580 2.14203 Alpha virt. eigenvalues -- 2.16726 2.20923 2.23235 2.23505 2.23817 Alpha virt. eigenvalues -- 2.25825 2.28595 2.29677 2.30525 2.34500 Alpha virt. eigenvalues -- 2.35060 2.35671 2.37035 2.38072 2.39208 Alpha virt. eigenvalues -- 2.44748 2.45848 2.49519 2.51409 2.54872 Alpha virt. eigenvalues -- 2.56728 2.58708 2.62436 2.62822 2.64057 Alpha virt. eigenvalues -- 2.65501 2.67126 2.67258 2.67486 2.71712 Alpha virt. eigenvalues -- 2.73687 2.74579 2.75405 2.75993 2.76431 Alpha virt. eigenvalues -- 2.77472 2.78532 2.80512 2.81278 2.82169 Alpha virt. eigenvalues -- 2.84886 2.87688 2.88165 2.88469 2.88878 Alpha virt. eigenvalues -- 2.90662 2.92385 2.93437 2.94738 2.95443 Alpha virt. eigenvalues -- 3.00816 3.01645 3.03254 3.05321 3.06875 Alpha virt. eigenvalues -- 3.08347 3.09793 3.10437 3.10617 3.12151 Alpha virt. eigenvalues -- 3.13026 3.13896 3.14525 3.15043 3.17155 Alpha virt. eigenvalues -- 3.18601 3.21455 3.22615 3.22691 3.24566 Alpha virt. eigenvalues -- 3.28263 3.28997 3.29319 3.29963 3.30500 Alpha virt. eigenvalues -- 3.32459 3.33980 3.34747 3.35443 3.35962 Alpha virt. eigenvalues -- 3.37158 3.37294 3.38016 3.40053 3.41892 Alpha virt. eigenvalues -- 3.43288 3.44125 3.44754 3.45942 3.47548 Alpha virt. eigenvalues -- 3.47988 3.49132 3.50300 3.51237 3.52056 Alpha virt. eigenvalues -- 3.52922 3.54095 3.54613 3.55519 3.55674 Alpha virt. eigenvalues -- 3.56558 3.57769 3.59275 3.60711 3.60905 Alpha virt. eigenvalues -- 3.61496 3.63417 3.64413 3.65461 3.65883 Alpha virt. eigenvalues -- 3.66666 3.66994 3.68544 3.69606 3.70621 Alpha virt. eigenvalues -- 3.72180 3.73200 3.73360 3.75555 3.78212 Alpha virt. eigenvalues -- 3.78955 3.79533 3.81457 3.82149 3.83443 Alpha virt. eigenvalues -- 3.84171 3.85689 3.88176 3.88839 3.90312 Alpha virt. eigenvalues -- 3.92909 3.95845 3.96883 3.98313 4.01071 Alpha virt. eigenvalues -- 4.02972 4.04223 4.07936 4.09595 4.11159 Alpha virt. eigenvalues -- 4.12195 4.14565 4.15613 4.17342 4.18405 Alpha virt. eigenvalues -- 4.19550 4.20189 4.26245 4.30042 4.30512 Alpha virt. eigenvalues -- 4.37521 4.45554 4.55053 4.55970 4.66941 Alpha virt. eigenvalues -- 4.68265 4.73390 4.81841 4.81910 4.86846 Alpha virt. eigenvalues -- 5.08507 5.11299 5.30307 5.30820 5.40958 Alpha virt. eigenvalues -- 6.05598 6.82140 6.88143 7.05677 7.25294 Alpha virt. eigenvalues -- 7.30119 23.64472 23.76987 23.91413 23.94522 Alpha virt. eigenvalues -- 23.99148 24.02270 24.04608 24.06942 24.12185 Alpha virt. eigenvalues -- 24.13660 24.16021 24.18998 24.20020 24.20706 Alpha virt. eigenvalues -- 24.25841 50.05996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.776902 -0.200771 -0.147690 0.117694 0.215942 -0.019073 2 C -0.200771 6.089117 0.048473 -0.156146 0.023983 -0.055736 3 C -0.147690 0.048473 5.894971 0.650605 -0.585916 -0.642140 4 C 0.117694 -0.156146 0.650605 6.371414 0.686787 -0.471007 5 C 0.215942 0.023983 -0.585916 0.686787 6.893814 0.072943 6 C -0.019073 -0.055736 -0.642140 -0.471007 0.072943 6.388883 7 C -0.123814 0.062135 -0.757661 -0.675726 -0.575802 0.802130 8 C -0.010267 -0.106122 0.785782 -0.509976 -0.734954 -0.373859 9 H 0.029011 -0.023794 -0.048675 0.006641 -0.001563 0.008396 10 H 0.001226 0.001666 0.017055 -0.004551 0.007732 -0.053260 11 C -0.009738 0.026601 -0.037828 0.043096 0.638382 -0.547629 12 O -0.000178 -0.002725 0.023280 -0.005283 -0.120726 0.024008 13 C 0.001178 -0.004140 0.013496 0.035315 -0.042555 0.079347 14 H -0.000057 0.000010 0.000820 -0.001742 0.004871 -0.001069 15 H 0.000004 0.000011 -0.000566 -0.003852 -0.009366 -0.001996 16 H -0.000012 -0.000017 0.004053 0.019714 0.000602 -0.009127 17 H -0.000614 0.000765 0.037478 0.009000 0.395466 -0.107261 18 H -0.012366 -0.026358 -0.058798 0.396849 -0.008608 0.021020 19 C -0.923851 0.048905 0.125337 -0.028674 -0.061542 -0.003216 20 C 0.439803 -0.608803 -0.043928 0.023108 0.036537 0.001835 21 C -0.888413 0.042141 0.128627 0.070899 -0.081246 -0.002149 22 C -1.040657 -0.122804 -0.168588 0.070206 -0.006920 0.022549 23 H 0.004076 -0.068307 -0.012865 0.012598 0.001335 -0.002604 24 H -0.023844 0.020265 0.003456 -0.000900 -0.000241 -0.000003 25 C -0.107892 -0.025935 0.015276 -0.013571 -0.002558 0.001256 26 H 0.021226 -0.000050 0.000211 0.000172 0.000010 0.000003 27 H 0.007801 0.002576 -0.000212 -0.000345 -0.000028 -0.000002 28 H -0.006644 -0.002715 -0.000003 0.000061 0.000022 -0.000003 29 H 0.003354 0.022735 0.002687 -0.000322 -0.000104 0.000040 30 H 0.424922 -0.070196 -0.011252 -0.005525 -0.001730 -0.002593 7 8 9 10 11 12 1 C -0.123814 -0.010267 0.029011 0.001226 -0.009738 -0.000178 2 C 0.062135 -0.106122 -0.023794 0.001666 0.026601 -0.002725 3 C -0.757661 0.785782 -0.048675 0.017055 -0.037828 0.023280 4 C -0.675726 -0.509976 0.006641 -0.004551 0.043096 -0.005283 5 C -0.575802 -0.734954 -0.001563 0.007732 0.638382 -0.120726 6 C 0.802130 -0.373859 0.008396 -0.053260 -0.547629 0.024008 7 C 6.846075 0.225960 -0.027343 0.407072 -0.106323 0.047020 8 C 0.225960 6.722341 0.411940 -0.025699 -0.149827 0.072168 9 H -0.027343 0.411940 0.573867 -0.006108 -0.000650 0.000203 10 H 0.407072 -0.025699 -0.006108 0.532556 -0.014023 0.008087 11 C -0.106323 -0.149827 -0.000650 -0.014023 5.986954 0.145373 12 O 0.047020 0.072168 0.000203 0.008087 0.145373 8.277455 13 C -0.117151 -0.008312 -0.000130 0.003804 -0.214458 -0.009194 14 H 0.006621 0.000335 -0.000001 0.000003 -0.037838 0.002530 15 H 0.002804 0.001390 -0.000000 -0.000022 -0.051221 0.004023 16 H 0.001077 0.000215 -0.000000 0.000005 -0.040428 0.002484 17 H 0.010646 -0.003115 0.000117 -0.000406 0.003525 0.000183 18 H -0.000992 0.003644 -0.000449 0.000090 -0.003827 0.000022 19 C -0.071353 0.110539 -0.002337 -0.000170 0.000550 -0.000025 20 C 0.023357 -0.048391 -0.001600 0.000023 -0.001088 -0.000017 21 C -0.071837 0.006706 0.000431 -0.000234 0.000111 -0.000003 22 C 0.241598 0.038645 -0.012714 -0.000269 -0.008441 0.000472 23 H -0.000904 -0.005779 0.000093 0.000000 -0.000208 -0.000000 24 H -0.000030 0.000029 0.000001 0.000000 -0.000001 0.000000 25 C 0.001889 0.004009 -0.000273 -0.000003 -0.000018 -0.000001 26 H -0.000006 -0.000057 0.000001 -0.000000 0.000000 0.000000 27 H 0.000035 0.000365 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.000013 -0.000213 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000025 0.001182 0.000055 0.000000 -0.000000 0.000000 30 H -0.000942 0.011512 0.001253 0.000048 -0.000193 -0.000001 13 14 15 16 17 18 1 C 0.001178 -0.000057 0.000004 -0.000012 -0.000614 -0.012366 2 C -0.004140 0.000010 0.000011 -0.000017 0.000765 -0.026358 3 C 0.013496 0.000820 -0.000566 0.004053 0.037478 -0.058798 4 C 0.035315 -0.001742 -0.003852 0.019714 0.009000 0.396849 5 C -0.042555 0.004871 -0.009366 0.000602 0.395466 -0.008608 6 C 0.079347 -0.001069 -0.001996 -0.009127 -0.107261 0.021020 7 C -0.117151 0.006621 0.002804 0.001077 0.010646 -0.000992 8 C -0.008312 0.000335 0.001390 0.000215 -0.003115 0.003644 9 H -0.000130 -0.000001 -0.000000 -0.000000 0.000117 -0.000449 10 H 0.003804 0.000003 -0.000022 0.000005 -0.000406 0.000090 11 C -0.214458 -0.037838 -0.051221 -0.040428 0.003525 -0.003827 12 O -0.009194 0.002530 0.004023 0.002484 0.000183 0.000022 13 C 5.566812 0.393160 0.442629 0.388890 -0.018774 0.001370 14 H 0.393160 0.547635 -0.021724 -0.033292 -0.000749 -0.000015 15 H 0.442629 -0.021724 0.509520 -0.021758 0.000104 -0.000001 16 H 0.388890 -0.033292 -0.021758 0.547706 -0.000961 0.000009 17 H -0.018774 -0.000749 0.000104 -0.000961 0.585824 -0.006403 18 H 0.001370 -0.000015 -0.000001 0.000009 -0.006403 0.575125 19 C -0.000296 0.000008 -0.000000 -0.000004 -0.000098 -0.000585 20 C -0.000024 0.000000 0.000000 -0.000002 -0.000038 -0.001085 21 C -0.000700 -0.000026 -0.000000 0.000043 0.000100 -0.004320 22 C 0.000503 -0.000040 -0.000012 0.000152 0.001315 0.033432 23 H -0.000003 -0.000000 0.000000 0.000000 0.000059 0.001048 24 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000069 25 C -0.000016 -0.000000 0.000000 -0.000000 -0.000004 -0.000274 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000001 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 30 H -0.000006 -0.000000 0.000000 0.000000 0.000000 0.000093 19 20 21 22 23 24 1 C -0.923851 0.439803 -0.888413 -1.040657 0.004076 -0.023844 2 C 0.048905 -0.608803 0.042141 -0.122804 -0.068307 0.020265 3 C 0.125337 -0.043928 0.128627 -0.168588 -0.012865 0.003456 4 C -0.028674 0.023108 0.070899 0.070206 0.012598 -0.000900 5 C -0.061542 0.036537 -0.081246 -0.006920 0.001335 -0.000241 6 C -0.003216 0.001835 -0.002149 0.022549 -0.002604 -0.000003 7 C -0.071353 0.023357 -0.071837 0.241598 -0.000904 -0.000030 8 C 0.110539 -0.048391 0.006706 0.038645 -0.005779 0.000029 9 H -0.002337 -0.001600 0.000431 -0.012714 0.000093 0.000001 10 H -0.000170 0.000023 -0.000234 -0.000269 0.000000 0.000000 11 C 0.000550 -0.001088 0.000111 -0.008441 -0.000208 -0.000001 12 O -0.000025 -0.000017 -0.000003 0.000472 -0.000000 0.000000 13 C -0.000296 -0.000024 -0.000700 0.000503 -0.000003 0.000000 14 H 0.000008 0.000000 -0.000026 -0.000040 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000012 0.000000 0.000000 16 H -0.000004 -0.000002 0.000043 0.000152 0.000000 -0.000000 17 H -0.000098 -0.000038 0.000100 0.001315 0.000059 0.000000 18 H -0.000585 -0.001085 -0.004320 0.033432 0.001048 0.000069 19 C 7.135215 0.024342 0.483267 -0.853720 -0.002968 0.033611 20 C 0.024342 5.411831 0.042290 0.337831 0.021745 -0.076299 21 C 0.483267 0.042290 7.248897 -1.039942 -0.029754 0.385112 22 C -0.853720 0.337831 -1.039942 8.730142 0.417776 -0.000741 23 H -0.002968 0.021745 -0.029754 0.417776 0.580115 -0.006886 24 H 0.033611 -0.076299 0.385112 -0.000741 -0.006886 0.590263 25 C 0.095104 -0.043584 0.112095 -0.103315 0.000804 -0.009153 26 H -0.010836 -0.073174 -0.001415 0.000788 0.000026 -0.000124 27 H -0.020476 0.032858 -0.026211 -0.000913 0.000001 0.000799 28 H -0.001770 -0.094670 0.004794 0.018659 -0.000051 0.003949 29 H 0.372116 -0.073690 0.033889 -0.020515 0.000106 -0.000462 30 H -0.032501 0.021370 -0.000661 0.002004 -0.000480 0.000105 25 26 27 28 29 30 1 C -0.107892 0.021226 0.007801 -0.006644 0.003354 0.424922 2 C -0.025935 -0.000050 0.002576 -0.002715 0.022735 -0.070196 3 C 0.015276 0.000211 -0.000212 -0.000003 0.002687 -0.011252 4 C -0.013571 0.000172 -0.000345 0.000061 -0.000322 -0.005525 5 C -0.002558 0.000010 -0.000028 0.000022 -0.000104 -0.001730 6 C 0.001256 0.000003 -0.000002 -0.000003 0.000040 -0.002593 7 C 0.001889 -0.000006 0.000035 -0.000013 -0.000025 -0.000942 8 C 0.004009 -0.000057 0.000365 -0.000213 0.001182 0.011512 9 H -0.000273 0.000001 -0.000000 0.000000 0.000055 0.001253 10 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000048 11 C -0.000018 0.000000 -0.000000 -0.000000 -0.000000 -0.000193 12 O -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000001 13 C -0.000016 -0.000000 0.000000 0.000000 -0.000000 -0.000006 14 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000004 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000274 -0.000000 0.000001 -0.000000 0.000001 0.000093 19 C 0.095104 -0.010836 -0.020476 -0.001770 0.372116 -0.032501 20 C -0.043584 -0.073174 0.032858 -0.094670 -0.073690 0.021370 21 C 0.112095 -0.001415 -0.026211 0.004794 0.033889 -0.000661 22 C -0.103315 0.000788 -0.000913 0.018659 -0.020515 0.002004 23 H 0.000804 0.000026 0.000001 -0.000051 0.000106 -0.000480 24 H -0.009153 -0.000124 0.000799 0.003949 -0.000462 0.000105 25 C 5.347645 0.429403 0.359545 0.448990 -0.009872 0.001034 26 H 0.429403 0.563218 -0.032577 -0.025148 0.003596 -0.000046 27 H 0.359545 -0.032577 0.565133 -0.031669 0.000810 0.000013 28 H 0.448990 -0.025148 -0.031669 0.563477 -0.000103 0.000021 29 H -0.009872 0.003596 0.000810 -0.000103 0.589548 -0.006811 30 H 0.001034 -0.000046 0.000013 0.000021 -0.006811 0.577709 Mulliken charges: 1 1 C -0.527256 2 C 1.085236 3 C 0.764515 4 C -0.636539 5 C -0.744570 6 C 0.870316 7 C -0.148498 8 C -0.420191 9 H 0.093627 10 H 0.125379 11 C 0.379146 12 O -0.469155 13 C -0.510744 14 H 0.140562 15 H 0.150033 16 H 0.140650 17 H 0.093844 18 H 0.091310 19 C -0.414572 20 C 0.649463 21 C -0.412489 22 C -0.536484 23 H 0.091027 24 H 0.081024 25 C -0.500579 26 H 0.124781 27 H 0.142498 28 H 0.123028 29 H 0.081785 30 H 0.092852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.434404 2 C 1.085236 3 C 0.764515 4 C -0.545229 5 C -0.650727 6 C 0.870316 7 C -0.023119 8 C -0.326564 11 C 0.379146 12 O -0.469155 13 C -0.079498 19 C -0.332787 20 C 0.649463 21 C -0.331464 22 C -0.445457 25 C -0.110272 Electronic spatial extent (au): = 5576.7879 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2189 Y= 2.3479 Z= 0.6517 Tot= 4.0371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1819 YY= -89.5824 ZZ= -97.9148 XY= 12.7343 XZ= 3.1083 YZ= -1.4648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2889 YY= 5.3106 ZZ= -3.0217 XY= 12.7343 XZ= 3.1083 YZ= -1.4648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.2282 YYY= -1.0115 ZZZ= 0.0907 XYY= -8.0761 XXY= 65.0827 XXZ= 18.0639 XZZ= 9.8471 YZZ= 0.2081 YYZ= -0.1739 XYZ= 6.4725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6880.6874 YYYY= -658.7177 ZZZZ= -197.5567 XXXY= 319.0150 XXXZ= 78.6620 YYYX= 5.3585 YYYZ= -3.9721 ZZZX= -3.5463 ZZZY= 1.6387 XXYY= -1265.0361 XXZZ= -1179.5233 YYZZ= -145.0402 XXYZ= -38.0486 YYXZ= 3.1309 ZZXY= -5.0843 N-N= 9.534574304573D+02 E-N=-3.429933193365D+03 KE= 6.526420006431D+02 B after Tr= -0.000064 0.000165 0.000127 Rot= 1.000000 0.000022 -0.000004 0.000024 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,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 C,11,B12,6,A11,7,D10,0 H,13,B13,11,A12,6,D11,0 H,13,B14,11,A13,6,D12,0 H,13,B15,11,A14,6,D13,0 H,5,B16,4,A15,3,D14,0 H,4,B17,3,A16,8,D15,0 C,1,B18,2,A17,3,D16,0 C,19,B19,1,A18,2,D17,0 C,20,B20,19,A19,1,D18,0 C,2,B21,1,A20,19,D19,0 H,22,B22,2,A21,3,D20,0 H,21,B23,22,A22,2,D21,0 C,20,B24,21,A23,22,D22,0 H,25,B25,20,A24,21,D23,0 H,25,B26,20,A25,21,D24,0 H,25,B27,20,A26,21,D25,0 H,19,B28,20,A27,21,D26,0 H,1,B29,19,A28,20,D27,0 Variables: B1=1.39979528 B2=1.48076057 B3=1.40019493 B4=1.38752909 B5=1.3978901 B6=1.39923135 B7=1.38344113 B8=1.08322622 B9=1.082487 B10=1.49558392 B11=1.21669204 B12=1.51644318 B13=1.09311084 B14=1.08779178 B15=1.09310002 B16=1.08254802 B17=1.08312452 B18=1.38813481 B19=1.39617341 B20=1.39591184 B21=1.39954702 B22=1.08353373 B23=1.08479118 B24=1.5071212 B25=1.09163371 B26=1.09473798 B27=1.09146708 B28=1.08482261 B29=1.08347161 A1=121.16889466 A2=121.05102767 A3=121.06890173 A4=120.78100252 A5=118.36856102 A6=120.81194195 A7=119.40807373 A8=118.34144114 A9=118.78494011 A10=120.70279337 A11=118.96383509 A12=110.95680751 A13=108.69072349 A14=110.9580885 A15=118.83493991 A16=119.55551879 A17=121.07803967 A18=121.28779568 A19=117.66037608 A20=117.60856471 A21=119.62809078 A22=119.25010927 A23=121.19804746 A24=111.42496449 A25=110.99578656 A26=111.40521765 A27=119.47107803 A28=119.27321224 D1=-142.18526986 D2=179.94888243 D3=-0.01294455 D4=0.03098876 D5=-0.02813002 D6=178.45661569 D7=179.42347975 D8=179.99844964 D9=0.0896992 D10=-179.91410046 D11=59.63637713 D12=179.96501418 D13=-59.70374505 D14=-179.4343337 D15=-178.43891234 D16=179.95156541 D17=0.17462447 D18=0.17794303 D19=-0.26926053 D20=1.68605832 D21=-179.03105218 D22=178.50364299 D23=149.16518199 D24=-91.27767966 D25=28.32002924 D26=179.89842711 D27=178.78097109 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\02-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 36 deg\\0,1\C,-0. 0000677506,-0.0002140464,-0.0003651646\C,0.0001654469,-0.0008228492,1. 399429962\C,1.2672990145,-0.0010322335,2.1656050916\C,1.3950672147,-0. 7369964818,3.3499098437\C,2.5825787087,-0.7382957479,4.067580895\C,3.6 862534946,-0.0028896282,3.625793003\C,3.5634869283,0.7345582103,2.4430 219253\C,2.3790753594,0.735330865,1.7281247279\H,2.3009436681,1.334249 7645,0.828919166\H,4.4153354943,1.3114327851,2.1063501842\C,4.98749081 02,0.0286919204,4.3623765509\O,5.9228181062,0.6843328951,3.9432855313\ C,5.1256430012,-0.7706121912,5.6436364049\H,4.9534470577,-1.8345478562 ,5.4612062216\H,6.1303276165,-0.6293671112,6.0360005258\H,4.3956595139 ,-0.4440216494,6.3888413313\H,2.6444249545,-1.3275527417,4.9735949358\ H,0.5627047098,-1.3354367083,3.6994819749\C,-1.1890754558,-0.001023709 3,-0.7167297809\C,-2.4258755236,0.0011644189,-0.0689481924\C,-2.426282 488,0.0080412561,1.3269466524\C,-1.2399043778,0.0035535944,2.048228504 4\H,-1.2780316132,0.0345697855,3.1306469354\H,-3.3707517433,0.02737119 53,1.8602158887\C,-3.7145709993,-0.0276139139,-0.849877193\H,-3.613491 5614,0.4905999681,-1.8053359682\H,-4.0183985029,-1.0565686758,-1.06757 46891\H,-4.5280198405,0.4415636052,-0.2935734807\H,-1.1544796813,-0.00 80117458,-1.8009780926\H,0.9413373247,-0.0220795118,-0.5362654444\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-655.4591216\RMSD=9.462e-09\RMSF=2. 285e-06\Dipole=-1.474199,-0.5902456,-0.0334425\Quadrupole=-7.2108067,- 1.9838883,9.1946949,-4.1632325,0.9742817,-4.4056128\PG=C01 [X(C15H14O1 )]\\@ The archive entry for this job was punched. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 1 hours 18 minutes 17.4 seconds. Elapsed time: 0 days 1 hours 19 minutes 20.6 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 13:10:37 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-1704971/199121/Gau-1598813.chk" ------------------------------------------------------------------- C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 36 deg ------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000677506,-0.0002140464,-0.0003651646 C,0,0.0001654469,-0.0008228492,1.399429962 C,0,1.2672990145,-0.0010322335,2.1656050916 C,0,1.3950672147,-0.7369964818,3.3499098437 C,0,2.5825787087,-0.7382957479,4.067580895 C,0,3.6862534946,-0.0028896282,3.625793003 C,0,3.5634869283,0.7345582103,2.4430219253 C,0,2.3790753594,0.735330865,1.7281247279 H,0,2.3009436681,1.3342497645,0.828919166 H,0,4.4153354943,1.3114327851,2.1063501842 C,0,4.9874908102,0.0286919204,4.3623765509 O,0,5.9228181062,0.6843328951,3.9432855313 C,0,5.1256430012,-0.7706121912,5.6436364049 H,0,4.9534470577,-1.8345478562,5.4612062216 H,0,6.1303276165,-0.6293671112,6.0360005258 H,0,4.3956595139,-0.4440216494,6.3888413313 H,0,2.6444249545,-1.3275527417,4.9735949358 H,0,0.5627047098,-1.3354367083,3.6994819749 C,0,-1.1890754558,-0.0010237093,-0.7167297809 C,0,-2.4258755236,0.0011644189,-0.0689481924 C,0,-2.426282488,0.0080412561,1.3269466524 C,0,-1.2399043778,0.0035535944,2.0482285044 H,0,-1.2780316132,0.0345697855,3.1306469354 H,0,-3.3707517433,0.0273711953,1.8602158887 C,0,-3.7145709993,-0.0276139139,-0.849877193 H,0,-3.6134915614,0.4905999681,-1.8053359682 H,0,-4.0183985029,-1.0565686758,-1.0675746891 H,0,-4.5280198405,0.4415636052,-0.2935734807 H,0,-1.1544796813,-0.0080117458,-1.8009780926 H,0,0.9413373247,-0.0220795118,-0.5362654444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.3881 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4808 calculate D2E/DX2 analytically ! ! R5 R(2,22) 1.3995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4002 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4034 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3875 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3979 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3992 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4956 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3834 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2167 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.5164 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3962 calculate D2E/DX2 analytically ! ! R23 R(19,29) 1.0848 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3959 calculate D2E/DX2 analytically ! ! R25 R(20,25) 1.5071 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.3884 calculate D2E/DX2 analytically ! ! R27 R(21,24) 1.0848 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0835 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0916 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0947 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 121.078 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 119.6342 calculate D2E/DX2 analytically ! ! A3 A(19,1,30) 119.2732 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1689 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 117.6086 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 121.2222 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.051 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.0995 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 117.8495 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0689 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 119.5555 calculate D2E/DX2 analytically ! ! A12 A(5,4,18) 119.3572 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.781 calculate D2E/DX2 analytically ! ! A14 A(4,5,17) 118.8349 calculate D2E/DX2 analytically ! ! A15 A(6,5,17) 120.3815 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.3686 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 122.8465 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 118.7849 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.8119 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 118.3414 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 120.8443 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 121.1201 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 119.4538 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.4081 calculate D2E/DX2 analytically ! ! A25 A(6,11,12) 120.7028 calculate D2E/DX2 analytically ! ! A26 A(6,11,13) 118.9638 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.3334 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 110.9568 calculate D2E/DX2 analytically ! ! A29 A(11,13,15) 108.6907 calculate D2E/DX2 analytically ! ! A30 A(11,13,16) 110.9581 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 109.3945 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 107.4202 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 109.396 calculate D2E/DX2 analytically ! ! A34 A(1,19,20) 121.2878 calculate D2E/DX2 analytically ! ! A35 A(1,19,29) 119.2405 calculate D2E/DX2 analytically ! ! A36 A(20,19,29) 119.4711 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 117.6604 calculate D2E/DX2 analytically ! ! A38 A(19,20,25) 121.1329 calculate D2E/DX2 analytically ! ! A39 A(21,20,25) 121.198 calculate D2E/DX2 analytically ! ! A40 A(20,21,22) 121.28 calculate D2E/DX2 analytically ! ! A41 A(20,21,24) 119.467 calculate D2E/DX2 analytically ! ! A42 A(22,21,24) 119.2501 calculate D2E/DX2 analytically ! ! A43 A(2,22,21) 121.0836 calculate D2E/DX2 analytically ! ! A44 A(2,22,23) 119.6281 calculate D2E/DX2 analytically ! ! A45 A(21,22,23) 119.2616 calculate D2E/DX2 analytically ! ! A46 A(20,25,26) 111.425 calculate D2E/DX2 analytically ! ! A47 A(20,25,27) 110.9958 calculate D2E/DX2 analytically ! ! A48 A(20,25,28) 111.4052 calculate D2E/DX2 analytically ! ! A49 A(26,25,27) 107.3276 calculate D2E/DX2 analytically ! ! A50 A(26,25,28) 108.1227 calculate D2E/DX2 analytically ! ! A51 A(27,25,28) 107.3701 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 179.9516 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,22) -0.2693 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 1.3502 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,22) -178.8706 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,20) 0.1746 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,29) -179.5465 calculate D2E/DX2 analytically ! ! D7 D(30,1,19,20) 178.781 calculate D2E/DX2 analytically ! ! D8 D(30,1,19,29) -0.9401 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -142.1853 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 37.7707 calculate D2E/DX2 analytically ! ! D11 D(22,2,3,4) 38.0436 calculate D2E/DX2 analytically ! ! D12 D(22,2,3,8) -142.0005 calculate D2E/DX2 analytically ! ! D13 D(1,2,22,21) 0.0136 calculate D2E/DX2 analytically ! ! D14 D(1,2,22,23) -178.093 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,21) 179.7926 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,23) 1.6861 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 179.9489 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) 1.5184 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -0.0084 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) -178.4389 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) -179.946 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 1.6053 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) 0.0113 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -178.4375 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0129 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,17) -179.4343 calculate D2E/DX2 analytically ! ! D27 D(18,4,5,6) 178.4206 calculate D2E/DX2 analytically ! ! D28 D(18,4,5,17) -1.0008 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.031 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) -179.9967 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) 179.4434 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,11) -0.5843 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -0.0281 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) 179.4235 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) 179.9984 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) -0.5499 calculate D2E/DX2 analytically ! ! D37 D(5,6,11,12) -179.8825 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,13) 0.1137 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,12) 0.0897 calculate D2E/DX2 analytically ! ! D40 D(7,6,11,13) -179.9141 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,3) 0.0071 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) 178.4566 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,3) -179.4307 calculate D2E/DX2 analytically ! ! D44 D(10,7,8,9) -0.9812 calculate D2E/DX2 analytically ! ! D45 D(6,11,13,14) 59.6364 calculate D2E/DX2 analytically ! ! D46 D(6,11,13,15) 179.965 calculate D2E/DX2 analytically ! ! D47 D(6,11,13,16) -59.7037 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,14) -120.3674 calculate D2E/DX2 analytically ! ! D49 D(12,11,13,15) -0.0388 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,16) 120.2925 calculate D2E/DX2 analytically ! ! D51 D(1,19,20,21) 0.1779 calculate D2E/DX2 analytically ! ! D52 D(1,19,20,25) -178.7612 calculate D2E/DX2 analytically ! ! D53 D(29,19,20,21) 179.8984 calculate D2E/DX2 analytically ! ! D54 D(29,19,20,25) 0.9593 calculate D2E/DX2 analytically ! ! D55 D(19,20,21,22) -0.4347 calculate D2E/DX2 analytically ! ! D56 D(19,20,21,24) 178.9402 calculate D2E/DX2 analytically ! ! D57 D(25,20,21,22) 178.5036 calculate D2E/DX2 analytically ! ! D58 D(25,20,21,24) -2.1214 calculate D2E/DX2 analytically ! ! D59 D(19,20,25,26) -31.9333 calculate D2E/DX2 analytically ! ! D60 D(19,20,25,27) 87.6238 calculate D2E/DX2 analytically ! ! D61 D(19,20,25,28) -152.7785 calculate D2E/DX2 analytically ! ! D62 D(21,20,25,26) 149.1652 calculate D2E/DX2 analytically ! ! D63 D(21,20,25,27) -91.2777 calculate D2E/DX2 analytically ! ! D64 D(21,20,25,28) 28.32 calculate D2E/DX2 analytically ! ! D65 D(20,21,22,2) 0.3452 calculate D2E/DX2 analytically ! ! D66 D(20,21,22,23) 178.4586 calculate D2E/DX2 analytically ! ! D67 D(24,21,22,2) -179.0311 calculate D2E/DX2 analytically ! ! D68 D(24,21,22,23) -0.9176 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 -0.000068 -0.000214 -0.000365 2 6 0 0.000165 -0.000823 1.399430 3 6 0 1.267299 -0.001032 2.165605 4 6 0 1.395067 -0.736996 3.349910 5 6 0 2.582579 -0.738296 4.067581 6 6 0 3.686253 -0.002890 3.625793 7 6 0 3.563487 0.734558 2.443022 8 6 0 2.379075 0.735331 1.728125 9 1 0 2.300944 1.334250 0.828919 10 1 0 4.415335 1.311433 2.106350 11 6 0 4.987491 0.028692 4.362377 12 8 0 5.922818 0.684333 3.943286 13 6 0 5.125643 -0.770612 5.643636 14 1 0 4.953447 -1.834548 5.461206 15 1 0 6.130328 -0.629367 6.036001 16 1 0 4.395660 -0.444022 6.388841 17 1 0 2.644425 -1.327553 4.973595 18 1 0 0.562705 -1.335437 3.699482 19 6 0 -1.189075 -0.001024 -0.716730 20 6 0 -2.425876 0.001164 -0.068948 21 6 0 -2.426282 0.008041 1.326947 22 6 0 -1.239904 0.003554 2.048229 23 1 0 -1.278032 0.034570 3.130647 24 1 0 -3.370752 0.027371 1.860216 25 6 0 -3.714571 -0.027614 -0.849877 26 1 0 -3.613492 0.490600 -1.805336 27 1 0 -4.018399 -1.056569 -1.067575 28 1 0 -4.528020 0.441564 -0.293573 29 1 0 -1.154480 -0.008012 -1.800978 30 1 0 0.941337 -0.022080 -0.536265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399795 0.000000 3 C 2.509511 1.480761 0.000000 4 C 3.703187 2.508401 1.400195 0.000000 5 C 4.874732 3.785730 2.427144 1.387529 0.000000 6 C 5.170879 4.306268 2.825508 2.421685 1.397890 7 C 4.382802 3.785119 2.427042 2.773078 2.402222 8 C 3.031341 2.511807 1.403448 2.401293 2.772372 9 H 2.786245 2.720566 2.153631 3.386158 3.855346 10 H 5.065022 4.659987 3.411189 3.855454 3.377397 11 C 6.626469 5.801150 4.320476 3.810102 2.541412 12 O 7.148536 6.482164 5.030281 4.782552 3.632702 13 C 7.662974 6.698984 5.251264 4.379441 2.992018 14 H 7.598082 6.663000 5.273562 4.280684 2.960570 15 H 8.626430 7.711792 6.246904 5.445122 4.058702 16 H 7.767969 6.664159 5.274334 4.280712 2.960086 17 H 5.787525 4.639717 3.397196 2.132136 1.082548 18 H 3.973462 2.718066 2.151713 1.083125 2.138215 19 C 1.388135 2.427432 3.787034 4.874116 6.136658 20 C 2.426777 2.835809 4.316569 5.180065 6.537759 21 C 2.765564 2.427546 3.787608 4.387502 5.758193 22 C 2.394566 1.399547 2.509954 3.030819 4.386286 23 H 3.381958 2.152244 2.722367 2.790851 4.047157 24 H 3.850199 3.402382 4.648181 5.051384 6.395377 25 C 3.810506 4.342737 5.823476 6.652055 8.021257 26 H 4.068863 4.854950 6.311275 7.291722 8.625116 27 H 4.289732 4.832139 6.285396 6.994420 8.369231 28 H 4.558891 4.854527 6.311036 7.053151 8.424509 29 H 2.138910 3.402333 4.647456 5.793380 6.995635 30 H 1.083472 2.152481 2.721543 3.977353 4.939842 6 7 8 9 10 6 C 0.000000 7 C 1.399231 0.000000 8 C 2.419675 1.383441 0.000000 9 H 3.395516 2.135175 1.083226 0.000000 10 H 2.137220 1.082487 2.149722 2.470426 0.000000 11 C 1.495584 2.491978 3.773917 4.626806 2.657525 12 O 2.361207 2.796383 4.179432 4.820751 2.457659 13 C 2.594789 3.866497 5.014253 5.965809 4.165554 14 H 2.886086 4.200206 5.212251 6.207668 4.630531 15 H 3.489280 4.621521 5.872997 6.755270 4.706384 16 H 2.886571 4.201316 5.213421 6.201840 4.628362 17 H 2.157941 3.391279 3.854734 4.937764 4.280358 18 H 3.396714 3.855939 3.387260 4.288220 4.938294 19 C 6.528885 5.754299 4.387623 4.043788 6.411064 20 C 7.142076 6.536079 5.182280 4.992605 7.297321 21 C 6.530537 6.136024 4.876613 4.934929 7.008141 22 C 5.172599 4.874710 3.706073 3.974302 5.804797 23 H 4.989058 4.939951 3.979016 4.449290 5.924018 24 H 7.274579 6.994529 5.794753 5.910976 7.895097 25 C 8.648956 8.024601 6.660383 6.392139 8.753725 26 H 9.111914 8.343685 6.961041 6.529287 8.968674 27 H 9.082929 8.545023 7.207948 7.017606 9.317140 28 H 9.112259 8.546770 7.202883 6.977938 9.300533 29 H 7.272040 6.389222 5.049073 4.545105 6.930439 30 H 4.985746 4.040337 2.787153 2.356244 4.564026 11 12 13 14 15 11 C 0.000000 12 O 1.216692 0.000000 13 C 1.516443 2.375615 0.000000 14 H 2.163388 3.096534 1.093111 0.000000 15 H 2.130759 2.479581 1.087792 1.779859 0.000000 16 H 2.163396 3.096149 1.093100 1.762157 1.779866 17 H 2.775418 3.982095 2.629749 2.413792 3.710483 18 H 4.677500 5.733212 4.991910 4.757247 6.079168 19 C 7.996760 8.530210 8.995676 8.902768 9.978369 20 C 8.636863 9.287918 9.500247 9.402492 10.529795 21 C 8.011136 8.775539 8.733366 8.657231 9.787597 22 C 6.643520 7.440383 7.351631 7.306479 8.403763 23 H 6.385449 7.275631 6.926073 6.910603 7.985341 24 H 8.724737 9.546791 9.334869 9.258842 10.398990 25 C 10.143798 10.787055 10.993960 10.873331 12.029108 26 H 10.593910 11.136668 11.552070 11.471765 12.557185 27 H 10.572048 11.267974 11.346172 11.123140 12.395157 28 H 10.601570 11.279624 11.397940 11.322384 12.442298 29 H 8.701269 9.141337 9.769534 9.663453 10.717870 30 H 6.353789 6.736508 7.500660 7.439874 8.395779 16 17 18 19 20 16 H 0.000000 17 H 2.418754 0.000000 18 H 4.766426 2.440694 0.000000 19 C 9.048461 6.988219 4.934807 0.000000 20 C 9.403966 7.273285 4.991911 1.396173 0.000000 21 C 8.506823 6.387013 4.045726 2.389012 1.395912 22 C 7.127470 5.041590 2.787280 2.765429 2.426720 23 H 6.560156 4.542852 2.364065 3.848570 3.399422 24 H 9.002655 6.907337 4.551069 3.376561 2.148290 25 C 10.878800 8.720063 6.379824 2.529143 1.507121 26 H 11.496285 9.403250 7.146891 2.702693 2.159866 27 H 11.259206 8.997910 6.617334 3.040121 2.156892 28 H 11.183514 9.072861 6.709523 3.394627 2.159495 29 H 9.902893 7.878306 5.913192 1.084823 2.148595 30 H 7.750321 5.912980 4.450823 2.138146 3.399566 21 22 23 24 25 21 C 0.000000 22 C 1.388438 0.000000 23 H 2.138345 1.083534 0.000000 24 H 1.084791 2.139258 2.448168 0.000000 25 C 2.529727 3.811032 4.667458 2.732369 0.000000 26 H 3.384305 4.552042 5.479623 3.702671 1.091634 27 H 3.066262 4.307217 5.130815 3.188468 1.094738 28 H 2.689113 4.060492 4.738497 2.479845 1.091467 29 H 3.376633 3.850172 4.933356 4.279890 2.731125 30 H 3.848809 3.382023 4.286613 4.933526 4.666462 26 27 28 29 30 26 H 0.000000 27 H 1.761242 0.000000 28 H 1.767539 1.761588 0.000000 29 H 2.509058 3.136779 3.722252 0.000000 30 H 4.756033 5.094255 5.494336 2.447886 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206392 -1.097373 0.468371 2 6 0 -1.469180 -0.005825 -0.005408 3 6 0 0.011456 -0.024694 -0.009285 4 6 0 0.749201 1.126758 0.291442 5 6 0 2.136617 1.109229 0.288944 6 6 0 2.836712 -0.062041 -0.014522 7 6 0 2.104015 -1.215315 -0.316124 8 6 0 0.720699 -1.196923 -0.313457 9 1 0 0.176298 -2.096188 -0.574854 10 1 0 2.646570 -2.119626 -0.560325 11 6 0 4.330518 -0.133106 -0.030707 12 8 0 4.900050 -1.173342 -0.302521 13 6 0 5.128619 1.113867 0.297464 14 1 0 4.894235 1.474898 1.302258 15 1 0 6.188250 0.875417 0.237343 16 1 0 4.897922 1.921194 -0.402443 17 1 0 2.670684 2.017914 0.535870 18 1 0 0.230167 2.040153 0.555020 19 6 0 -3.594376 -1.077266 0.472063 20 6 0 -4.304773 0.028532 0.001056 21 6 0 -3.570215 1.114399 -0.478409 22 6 0 -2.181837 1.101494 -0.479430 23 1 0 -1.644578 1.951772 -0.882450 24 1 0 -4.092514 1.981962 -0.867397 25 6 0 -5.811287 0.057815 0.032223 26 1 0 -6.232342 -0.940658 -0.099799 27 1 0 -6.176410 0.441582 0.990273 28 1 0 -6.213480 0.702231 -0.751530 29 1 0 -4.135783 -1.936728 0.852910 30 1 0 -1.688065 -1.964497 0.859962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2340471 0.2019860 0.1887684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4574304573 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.50D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199121/Gau-1598813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459121565 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 513 NBasis= 516 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 513 NOA= 56 NOB= 56 NVA= 457 NVB= 457 **** Warning!!: The largest alpha MO coefficient is 0.19023224D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.75D-14 1.08D-09 XBig12= 3.98D+02 1.48D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.75D-14 1.08D-09 XBig12= 6.79D+01 1.12D+00. 90 vectors produced by pass 2 Test12= 2.75D-14 1.08D-09 XBig12= 9.01D-01 1.00D-01. 90 vectors produced by pass 3 Test12= 2.75D-14 1.08D-09 XBig12= 3.67D-03 5.53D-03. 90 vectors produced by pass 4 Test12= 2.75D-14 1.08D-09 XBig12= 9.88D-06 2.17D-04. 83 vectors produced by pass 5 Test12= 2.75D-14 1.08D-09 XBig12= 1.56D-08 8.27D-06. 27 vectors produced by pass 6 Test12= 2.75D-14 1.08D-09 XBig12= 2.18D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 2.75D-14 1.08D-09 XBig12= 3.36D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 563 with 93 vectors. Isotropic polarizability for W= 0.000000 195.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11066 -10.26307 -10.20080 -10.19225 -10.19145 Alpha occ. eigenvalues -- -10.19121 -10.18869 -10.18576 -10.18416 -10.18353 Alpha occ. eigenvalues -- -10.18277 -10.18256 -10.17965 -10.17950 -10.17510 Alpha occ. eigenvalues -- -10.17496 -1.04479 -0.88549 -0.86563 -0.80646 Alpha occ. eigenvalues -- -0.77078 -0.76381 -0.75612 -0.73905 -0.69694 Alpha occ. eigenvalues -- -0.63843 -0.63283 -0.60685 -0.59043 -0.56274 Alpha occ. eigenvalues -- -0.53315 -0.49323 -0.48758 -0.47334 -0.46472 Alpha occ. eigenvalues -- -0.45394 -0.45003 -0.44344 -0.43777 -0.43175 Alpha occ. eigenvalues -- -0.42878 -0.42417 -0.40156 -0.40017 -0.38936 Alpha occ. eigenvalues -- -0.38069 -0.37249 -0.36101 -0.35637 -0.35391 Alpha occ. eigenvalues -- -0.34508 -0.28526 -0.27040 -0.26620 -0.25768 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- -0.07304 -0.02762 -0.02299 -0.01975 -0.00412 Alpha virt. eigenvalues -- 0.00287 0.01343 0.01658 0.02903 0.03047 Alpha virt. eigenvalues -- 0.03380 0.03899 0.04154 0.04647 0.04967 Alpha virt. eigenvalues -- 0.05220 0.05611 0.05959 0.06869 0.07444 Alpha virt. eigenvalues -- 0.07761 0.08282 0.08484 0.09328 0.09735 Alpha virt. eigenvalues -- 0.09879 0.10890 0.11156 0.11456 0.11579 Alpha virt. eigenvalues -- 0.12255 0.12817 0.13254 0.13637 0.14087 Alpha virt. eigenvalues -- 0.14625 0.14920 0.15342 0.15482 0.15789 Alpha virt. eigenvalues -- 0.16060 0.16469 0.17227 0.17622 0.18135 Alpha virt. eigenvalues -- 0.18773 0.18996 0.19337 0.19446 0.19677 Alpha virt. eigenvalues -- 0.20132 0.20458 0.20700 0.20939 0.21343 Alpha virt. eigenvalues -- 0.21536 0.21901 0.22266 0.22712 0.22970 Alpha virt. eigenvalues -- 0.23122 0.23876 0.24013 0.24222 0.24490 Alpha virt. eigenvalues -- 0.25283 0.25586 0.26005 0.26068 0.26548 Alpha virt. eigenvalues -- 0.27056 0.27458 0.28108 0.28556 0.28992 Alpha virt. eigenvalues -- 0.29339 0.29609 0.29782 0.30371 0.30466 Alpha virt. eigenvalues -- 0.30782 0.31650 0.32033 0.32484 0.33287 Alpha virt. eigenvalues -- 0.33847 0.34793 0.35459 0.36286 0.37875 Alpha virt. eigenvalues -- 0.38539 0.39702 0.40659 0.41932 0.42244 Alpha virt. eigenvalues -- 0.43479 0.45560 0.45832 0.46707 0.47098 Alpha virt. eigenvalues -- 0.49176 0.49611 0.50403 0.50668 0.51583 Alpha virt. eigenvalues -- 0.52182 0.52463 0.52912 0.53337 0.53450 Alpha virt. eigenvalues -- 0.53518 0.54064 0.54447 0.55299 0.55640 Alpha virt. eigenvalues -- 0.56598 0.57043 0.57422 0.57885 0.58823 Alpha virt. eigenvalues -- 0.59202 0.59716 0.60040 0.60753 0.61383 Alpha virt. eigenvalues -- 0.62363 0.62802 0.63286 0.63695 0.64137 Alpha virt. eigenvalues -- 0.64840 0.65358 0.66043 0.66192 0.67036 Alpha virt. eigenvalues -- 0.67381 0.67527 0.68304 0.68666 0.69215 Alpha virt. eigenvalues -- 0.69900 0.70389 0.70789 0.71354 0.72262 Alpha virt. eigenvalues -- 0.72494 0.72763 0.73399 0.74207 0.74846 Alpha virt. eigenvalues -- 0.75854 0.76552 0.77186 0.77907 0.78500 Alpha virt. eigenvalues -- 0.79190 0.79755 0.80631 0.80827 0.81311 Alpha virt. eigenvalues -- 0.81983 0.82052 0.83679 0.83797 0.84362 Alpha virt. eigenvalues -- 0.84820 0.85544 0.86865 0.87205 0.88946 Alpha virt. eigenvalues -- 0.89130 0.89373 0.90414 0.91355 0.93490 Alpha virt. eigenvalues -- 0.93757 0.95191 0.96015 0.97954 0.98852 Alpha virt. eigenvalues -- 1.00200 1.01410 1.02072 1.04051 1.04548 Alpha virt. eigenvalues -- 1.05235 1.05879 1.06465 1.08769 1.10136 Alpha virt. eigenvalues -- 1.11005 1.11261 1.12327 1.12574 1.14355 Alpha virt. eigenvalues -- 1.14805 1.16783 1.17520 1.18202 1.19114 Alpha virt. eigenvalues -- 1.19906 1.20478 1.21567 1.22096 1.22552 Alpha virt. eigenvalues -- 1.24646 1.24935 1.26720 1.27652 1.28022 Alpha virt. eigenvalues -- 1.28746 1.30025 1.30801 1.31597 1.33066 Alpha virt. eigenvalues -- 1.33343 1.34437 1.35129 1.36472 1.36862 Alpha virt. eigenvalues -- 1.37729 1.39741 1.40139 1.41558 1.42375 Alpha virt. eigenvalues -- 1.43098 1.43303 1.44746 1.45138 1.45265 Alpha virt. eigenvalues -- 1.48995 1.50734 1.52045 1.54076 1.56772 Alpha virt. eigenvalues -- 1.57897 1.60239 1.62716 1.63743 1.64689 Alpha virt. eigenvalues -- 1.65158 1.68337 1.68408 1.69524 1.71270 Alpha virt. eigenvalues -- 1.71823 1.73610 1.75429 1.77628 1.77847 Alpha virt. eigenvalues -- 1.78442 1.78867 1.80610 1.81729 1.81966 Alpha virt. eigenvalues -- 1.84528 1.85872 1.87494 1.88787 1.89807 Alpha virt. eigenvalues -- 1.93643 1.94690 1.97766 1.98335 1.98488 Alpha virt. eigenvalues -- 1.99936 2.01347 2.03144 2.09580 2.14203 Alpha virt. eigenvalues -- 2.16726 2.20923 2.23235 2.23505 2.23817 Alpha virt. eigenvalues -- 2.25825 2.28595 2.29677 2.30525 2.34500 Alpha virt. eigenvalues -- 2.35060 2.35671 2.37035 2.38072 2.39208 Alpha virt. eigenvalues -- 2.44748 2.45848 2.49519 2.51409 2.54872 Alpha virt. eigenvalues -- 2.56728 2.58708 2.62436 2.62822 2.64057 Alpha virt. eigenvalues -- 2.65501 2.67126 2.67258 2.67486 2.71712 Alpha virt. eigenvalues -- 2.73687 2.74579 2.75405 2.75993 2.76431 Alpha virt. eigenvalues -- 2.77472 2.78532 2.80512 2.81278 2.82169 Alpha virt. eigenvalues -- 2.84886 2.87688 2.88165 2.88469 2.88878 Alpha virt. eigenvalues -- 2.90662 2.92385 2.93437 2.94738 2.95443 Alpha virt. eigenvalues -- 3.00816 3.01645 3.03254 3.05321 3.06875 Alpha virt. eigenvalues -- 3.08347 3.09793 3.10437 3.10617 3.12151 Alpha virt. eigenvalues -- 3.13026 3.13896 3.14525 3.15043 3.17155 Alpha virt. eigenvalues -- 3.18601 3.21455 3.22615 3.22691 3.24566 Alpha virt. eigenvalues -- 3.28263 3.28997 3.29319 3.29963 3.30500 Alpha virt. eigenvalues -- 3.32459 3.33980 3.34747 3.35443 3.35962 Alpha virt. eigenvalues -- 3.37158 3.37294 3.38016 3.40053 3.41892 Alpha virt. eigenvalues -- 3.43288 3.44125 3.44754 3.45942 3.47548 Alpha virt. eigenvalues -- 3.47988 3.49132 3.50300 3.51237 3.52056 Alpha virt. eigenvalues -- 3.52922 3.54095 3.54613 3.55519 3.55674 Alpha virt. eigenvalues -- 3.56558 3.57769 3.59275 3.60711 3.60905 Alpha virt. eigenvalues -- 3.61496 3.63417 3.64413 3.65461 3.65883 Alpha virt. eigenvalues -- 3.66666 3.66994 3.68544 3.69606 3.70621 Alpha virt. eigenvalues -- 3.72180 3.73200 3.73360 3.75555 3.78212 Alpha virt. eigenvalues -- 3.78955 3.79533 3.81457 3.82149 3.83443 Alpha virt. eigenvalues -- 3.84171 3.85689 3.88176 3.88839 3.90312 Alpha virt. eigenvalues -- 3.92909 3.95845 3.96883 3.98313 4.01071 Alpha virt. eigenvalues -- 4.02972 4.04223 4.07936 4.09595 4.11159 Alpha virt. eigenvalues -- 4.12195 4.14565 4.15613 4.17342 4.18405 Alpha virt. eigenvalues -- 4.19550 4.20189 4.26245 4.30042 4.30512 Alpha virt. eigenvalues -- 4.37521 4.45554 4.55053 4.55970 4.66941 Alpha virt. eigenvalues -- 4.68265 4.73390 4.81841 4.81910 4.86846 Alpha virt. eigenvalues -- 5.08507 5.11299 5.30307 5.30820 5.40958 Alpha virt. eigenvalues -- 6.05598 6.82140 6.88143 7.05677 7.25294 Alpha virt. eigenvalues -- 7.30119 23.64472 23.76987 23.91413 23.94522 Alpha virt. eigenvalues -- 23.99148 24.02270 24.04608 24.06942 24.12185 Alpha virt. eigenvalues -- 24.13660 24.16021 24.18998 24.20020 24.20706 Alpha virt. eigenvalues -- 24.25841 50.05996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.776899 -0.200771 -0.147690 0.117694 0.215942 -0.019073 2 C -0.200771 6.089117 0.048473 -0.156146 0.023983 -0.055736 3 C -0.147690 0.048473 5.894972 0.650605 -0.585916 -0.642140 4 C 0.117694 -0.156146 0.650605 6.371415 0.686787 -0.471007 5 C 0.215942 0.023983 -0.585916 0.686787 6.893814 0.072943 6 C -0.019073 -0.055736 -0.642140 -0.471007 0.072943 6.388882 7 C -0.123814 0.062135 -0.757661 -0.675725 -0.575802 0.802130 8 C -0.010267 -0.106122 0.785782 -0.509976 -0.734954 -0.373859 9 H 0.029011 -0.023794 -0.048675 0.006641 -0.001563 0.008396 10 H 0.001226 0.001666 0.017055 -0.004551 0.007732 -0.053260 11 C -0.009738 0.026601 -0.037828 0.043096 0.638382 -0.547628 12 O -0.000178 -0.002725 0.023280 -0.005283 -0.120726 0.024008 13 C 0.001178 -0.004140 0.013496 0.035315 -0.042555 0.079347 14 H -0.000057 0.000010 0.000820 -0.001742 0.004871 -0.001069 15 H 0.000004 0.000011 -0.000566 -0.003852 -0.009366 -0.001995 16 H -0.000012 -0.000017 0.004053 0.019714 0.000602 -0.009127 17 H -0.000614 0.000765 0.037478 0.009000 0.395466 -0.107261 18 H -0.012366 -0.026358 -0.058798 0.396849 -0.008608 0.021020 19 C -0.923850 0.048905 0.125337 -0.028674 -0.061542 -0.003216 20 C 0.439803 -0.608803 -0.043928 0.023108 0.036537 0.001835 21 C -0.888414 0.042140 0.128627 0.070899 -0.081246 -0.002149 22 C -1.040657 -0.122804 -0.168588 0.070206 -0.006920 0.022549 23 H 0.004076 -0.068307 -0.012865 0.012598 0.001335 -0.002604 24 H -0.023844 0.020265 0.003456 -0.000900 -0.000241 -0.000003 25 C -0.107892 -0.025935 0.015276 -0.013571 -0.002558 0.001256 26 H 0.021226 -0.000050 0.000211 0.000172 0.000010 0.000003 27 H 0.007801 0.002576 -0.000212 -0.000345 -0.000028 -0.000002 28 H -0.006644 -0.002715 -0.000003 0.000061 0.000022 -0.000003 29 H 0.003354 0.022735 0.002687 -0.000322 -0.000104 0.000040 30 H 0.424922 -0.070196 -0.011252 -0.005525 -0.001730 -0.002593 7 8 9 10 11 12 1 C -0.123814 -0.010267 0.029011 0.001226 -0.009738 -0.000178 2 C 0.062135 -0.106122 -0.023794 0.001666 0.026601 -0.002725 3 C -0.757661 0.785782 -0.048675 0.017055 -0.037828 0.023280 4 C -0.675725 -0.509976 0.006641 -0.004551 0.043096 -0.005283 5 C -0.575802 -0.734954 -0.001563 0.007732 0.638382 -0.120726 6 C 0.802130 -0.373859 0.008396 -0.053260 -0.547628 0.024008 7 C 6.846074 0.225960 -0.027343 0.407072 -0.106323 0.047020 8 C 0.225960 6.722341 0.411940 -0.025699 -0.149827 0.072168 9 H -0.027343 0.411940 0.573867 -0.006108 -0.000650 0.000203 10 H 0.407072 -0.025699 -0.006108 0.532556 -0.014023 0.008087 11 C -0.106323 -0.149827 -0.000650 -0.014023 5.986954 0.145373 12 O 0.047020 0.072168 0.000203 0.008087 0.145373 8.277456 13 C -0.117151 -0.008312 -0.000130 0.003804 -0.214458 -0.009194 14 H 0.006621 0.000335 -0.000001 0.000003 -0.037838 0.002530 15 H 0.002804 0.001390 -0.000000 -0.000022 -0.051221 0.004023 16 H 0.001077 0.000215 -0.000000 0.000005 -0.040428 0.002484 17 H 0.010646 -0.003115 0.000117 -0.000406 0.003525 0.000183 18 H -0.000992 0.003644 -0.000449 0.000090 -0.003827 0.000022 19 C -0.071353 0.110539 -0.002337 -0.000170 0.000550 -0.000025 20 C 0.023357 -0.048391 -0.001600 0.000023 -0.001088 -0.000017 21 C -0.071837 0.006706 0.000431 -0.000234 0.000111 -0.000003 22 C 0.241598 0.038645 -0.012714 -0.000269 -0.008441 0.000472 23 H -0.000904 -0.005779 0.000093 0.000000 -0.000208 -0.000000 24 H -0.000030 0.000029 0.000001 0.000000 -0.000001 0.000000 25 C 0.001889 0.004009 -0.000273 -0.000003 -0.000018 -0.000001 26 H -0.000006 -0.000057 0.000001 -0.000000 0.000000 0.000000 27 H 0.000035 0.000365 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.000013 -0.000213 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000025 0.001182 0.000055 0.000000 -0.000000 0.000000 30 H -0.000942 0.011512 0.001253 0.000048 -0.000193 -0.000001 13 14 15 16 17 18 1 C 0.001178 -0.000057 0.000004 -0.000012 -0.000614 -0.012366 2 C -0.004140 0.000010 0.000011 -0.000017 0.000765 -0.026358 3 C 0.013496 0.000820 -0.000566 0.004053 0.037478 -0.058798 4 C 0.035315 -0.001742 -0.003852 0.019714 0.009000 0.396849 5 C -0.042555 0.004871 -0.009366 0.000602 0.395466 -0.008608 6 C 0.079347 -0.001069 -0.001995 -0.009127 -0.107261 0.021020 7 C -0.117151 0.006621 0.002804 0.001077 0.010646 -0.000992 8 C -0.008312 0.000335 0.001390 0.000215 -0.003115 0.003644 9 H -0.000130 -0.000001 -0.000000 -0.000000 0.000117 -0.000449 10 H 0.003804 0.000003 -0.000022 0.000005 -0.000406 0.000090 11 C -0.214458 -0.037838 -0.051221 -0.040428 0.003525 -0.003827 12 O -0.009194 0.002530 0.004023 0.002484 0.000183 0.000022 13 C 5.566812 0.393160 0.442629 0.388890 -0.018774 0.001370 14 H 0.393160 0.547634 -0.021724 -0.033292 -0.000749 -0.000015 15 H 0.442629 -0.021724 0.509521 -0.021758 0.000104 -0.000001 16 H 0.388890 -0.033292 -0.021758 0.547706 -0.000961 0.000009 17 H -0.018774 -0.000749 0.000104 -0.000961 0.585824 -0.006403 18 H 0.001370 -0.000015 -0.000001 0.000009 -0.006403 0.575125 19 C -0.000296 0.000008 -0.000000 -0.000004 -0.000098 -0.000585 20 C -0.000024 0.000000 0.000000 -0.000002 -0.000038 -0.001085 21 C -0.000700 -0.000026 -0.000000 0.000043 0.000100 -0.004320 22 C 0.000503 -0.000040 -0.000012 0.000152 0.001315 0.033432 23 H -0.000003 -0.000000 0.000000 0.000000 0.000059 0.001048 24 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000069 25 C -0.000016 -0.000000 0.000000 -0.000000 -0.000004 -0.000274 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000001 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 30 H -0.000006 -0.000000 0.000000 0.000000 0.000000 0.000093 19 20 21 22 23 24 1 C -0.923850 0.439803 -0.888414 -1.040657 0.004076 -0.023844 2 C 0.048905 -0.608803 0.042140 -0.122804 -0.068307 0.020265 3 C 0.125337 -0.043928 0.128627 -0.168588 -0.012865 0.003456 4 C -0.028674 0.023108 0.070899 0.070206 0.012598 -0.000900 5 C -0.061542 0.036537 -0.081246 -0.006920 0.001335 -0.000241 6 C -0.003216 0.001835 -0.002149 0.022549 -0.002604 -0.000003 7 C -0.071353 0.023357 -0.071837 0.241598 -0.000904 -0.000030 8 C 0.110539 -0.048391 0.006706 0.038645 -0.005779 0.000029 9 H -0.002337 -0.001600 0.000431 -0.012714 0.000093 0.000001 10 H -0.000170 0.000023 -0.000234 -0.000269 0.000000 0.000000 11 C 0.000550 -0.001088 0.000111 -0.008441 -0.000208 -0.000001 12 O -0.000025 -0.000017 -0.000003 0.000472 -0.000000 0.000000 13 C -0.000296 -0.000024 -0.000700 0.000503 -0.000003 0.000000 14 H 0.000008 0.000000 -0.000026 -0.000040 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000012 0.000000 0.000000 16 H -0.000004 -0.000002 0.000043 0.000152 0.000000 -0.000000 17 H -0.000098 -0.000038 0.000100 0.001315 0.000059 0.000000 18 H -0.000585 -0.001085 -0.004320 0.033432 0.001048 0.000069 19 C 7.135214 0.024343 0.483266 -0.853719 -0.002968 0.033611 20 C 0.024343 5.411830 0.042291 0.337831 0.021745 -0.076299 21 C 0.483266 0.042291 7.248898 -1.039942 -0.029754 0.385111 22 C -0.853719 0.337831 -1.039942 8.730144 0.417777 -0.000741 23 H -0.002968 0.021745 -0.029754 0.417777 0.580114 -0.006886 24 H 0.033611 -0.076299 0.385111 -0.000741 -0.006886 0.590263 25 C 0.095104 -0.043584 0.112095 -0.103315 0.000804 -0.009153 26 H -0.010836 -0.073174 -0.001416 0.000788 0.000026 -0.000124 27 H -0.020476 0.032857 -0.026211 -0.000913 0.000001 0.000799 28 H -0.001770 -0.094670 0.004794 0.018659 -0.000051 0.003949 29 H 0.372117 -0.073690 0.033889 -0.020515 0.000106 -0.000462 30 H -0.032501 0.021370 -0.000661 0.002004 -0.000480 0.000105 25 26 27 28 29 30 1 C -0.107892 0.021226 0.007801 -0.006644 0.003354 0.424922 2 C -0.025935 -0.000050 0.002576 -0.002715 0.022735 -0.070196 3 C 0.015276 0.000211 -0.000212 -0.000003 0.002687 -0.011252 4 C -0.013571 0.000172 -0.000345 0.000061 -0.000322 -0.005525 5 C -0.002558 0.000010 -0.000028 0.000022 -0.000104 -0.001730 6 C 0.001256 0.000003 -0.000002 -0.000003 0.000040 -0.002593 7 C 0.001889 -0.000006 0.000035 -0.000013 -0.000025 -0.000942 8 C 0.004009 -0.000057 0.000365 -0.000213 0.001182 0.011512 9 H -0.000273 0.000001 -0.000000 0.000000 0.000055 0.001253 10 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000048 11 C -0.000018 0.000000 -0.000000 -0.000000 -0.000000 -0.000193 12 O -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000001 13 C -0.000016 -0.000000 0.000000 0.000000 -0.000000 -0.000006 14 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000004 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000274 -0.000000 0.000001 -0.000000 0.000001 0.000093 19 C 0.095104 -0.010836 -0.020476 -0.001770 0.372117 -0.032501 20 C -0.043584 -0.073174 0.032857 -0.094670 -0.073690 0.021370 21 C 0.112095 -0.001416 -0.026211 0.004794 0.033889 -0.000661 22 C -0.103315 0.000788 -0.000913 0.018659 -0.020515 0.002004 23 H 0.000804 0.000026 0.000001 -0.000051 0.000106 -0.000480 24 H -0.009153 -0.000124 0.000799 0.003949 -0.000462 0.000105 25 C 5.347645 0.429403 0.359545 0.448990 -0.009872 0.001034 26 H 0.429403 0.563218 -0.032577 -0.025148 0.003596 -0.000046 27 H 0.359545 -0.032577 0.565133 -0.031669 0.000810 0.000013 28 H 0.448990 -0.025148 -0.031669 0.563477 -0.000103 0.000021 29 H -0.009872 0.003596 0.000810 -0.000103 0.589548 -0.006811 30 H 0.001034 -0.000046 0.000013 0.000021 -0.006811 0.577709 Mulliken charges: 1 1 C -0.527254 2 C 1.085236 3 C 0.764514 4 C -0.636540 5 C -0.744570 6 C 0.870317 7 C -0.148497 8 C -0.420191 9 H 0.093627 10 H 0.125379 11 C 0.379147 12 O -0.469156 13 C -0.510744 14 H 0.140562 15 H 0.150033 16 H 0.140650 17 H 0.093844 18 H 0.091310 19 C -0.414573 20 C 0.649464 21 C -0.412489 22 C -0.536486 23 H 0.091028 24 H 0.081024 25 C -0.500579 26 H 0.124781 27 H 0.142498 28 H 0.123028 29 H 0.081785 30 H 0.092851 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.434403 2 C 1.085236 3 C 0.764514 4 C -0.545229 5 C -0.650726 6 C 0.870317 7 C -0.023118 8 C -0.326564 11 C 0.379147 12 O -0.469156 13 C -0.079498 19 C -0.332787 20 C 0.649464 21 C -0.331464 22 C -0.445458 25 C -0.110272 APT charges: 1 1 C -0.037430 2 C -0.011783 3 C 0.270504 4 C -0.188359 5 C 0.074090 6 C -0.438513 7 C 0.061410 8 C -0.172833 9 H 0.041406 10 H 0.074366 11 C 1.172641 12 O -0.835566 13 C -0.127180 14 H 0.013812 15 H 0.013578 16 H 0.013325 17 H 0.038757 18 H 0.041774 19 C -0.086991 20 C 0.094382 21 C -0.088631 22 C -0.036513 23 H 0.040999 24 H 0.017257 25 C 0.067886 26 H -0.019025 27 H -0.036526 28 H -0.017887 29 H 0.018192 30 H 0.042857 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005427 2 C -0.011783 3 C 0.270504 4 C -0.146585 5 C 0.112847 6 C -0.438513 7 C 0.135776 8 C -0.131427 11 C 1.172641 12 O -0.835566 13 C -0.086465 19 C -0.068799 20 C 0.094382 21 C -0.071374 22 C 0.004486 25 C -0.005553 Electronic spatial extent (au): = 5576.7879 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2189 Y= 2.3478 Z= 0.6517 Tot= 4.0371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1819 YY= -89.5824 ZZ= -97.9148 XY= 12.7343 XZ= 3.1083 YZ= -1.4648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2889 YY= 5.3106 ZZ= -3.0217 XY= 12.7343 XZ= 3.1083 YZ= -1.4648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.2285 YYY= -1.0115 ZZZ= 0.0907 XYY= -8.0761 XXY= 65.0827 XXZ= 18.0640 XZZ= 9.8471 YZZ= 0.2081 YYZ= -0.1739 XYZ= 6.4725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6880.6883 YYYY= -658.7177 ZZZZ= -197.5567 XXXY= 319.0154 XXXZ= 78.6620 YYYX= 5.3585 YYYZ= -3.9721 ZZZX= -3.5463 ZZZY= 1.6387 XXYY= -1265.0363 XXZZ= -1179.5233 YYZZ= -145.0402 XXYZ= -38.0487 YYXZ= 3.1309 ZZXY= -5.0843 N-N= 9.534574304573D+02 E-N=-3.429933197141D+03 KE= 6.526420030688D+02 Exact polarizability: 312.408 -1.521 166.805 -1.035 -1.697 108.199 Approx polarizability: 408.331 -12.157 300.681 -4.188 -3.825 180.046 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2170 -1.3628 -0.0008 0.0003 0.0010 2.0076 Low frequencies --- 23.3844 43.2441 45.9031 Diagonal vibrational polarizability: 22.6397384 13.5935900 55.1075639 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 -- 23.3826 43.2423 45.9005 Red. masses -- 1.0225 3.8688 5.0585 Frc consts -- 0.0003 0.0043 0.0063 IR Inten -- 0.1265 0.7638 2.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.03 0.02 -0.00 0.01 -0.07 -0.19 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.00 -0.01 -0.08 3 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.14 -0.00 0.00 -0.09 4 6 -0.00 -0.00 0.01 -0.01 0.02 -0.14 -0.01 0.01 -0.09 5 6 -0.00 -0.00 0.01 -0.01 0.01 -0.08 -0.01 0.01 -0.06 6 6 -0.00 0.00 -0.00 -0.00 0.01 -0.04 0.00 0.00 -0.01 7 6 0.00 0.00 -0.01 0.01 0.01 -0.08 0.01 0.00 -0.03 8 6 0.00 0.00 -0.01 0.01 0.01 -0.13 0.01 0.01 -0.08 9 1 0.00 0.00 -0.02 0.01 0.01 -0.13 0.02 0.01 -0.10 10 1 0.00 0.01 -0.02 0.02 0.01 -0.05 0.02 -0.00 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.08 0.00 -0.01 0.08 12 8 0.00 0.01 -0.01 0.01 0.01 0.03 0.01 -0.08 0.35 13 6 -0.00 -0.00 0.02 -0.01 -0.05 0.28 -0.01 0.06 -0.17 14 1 -0.00 -0.01 0.02 -0.13 -0.14 0.29 0.01 0.24 -0.23 15 1 -0.00 0.00 0.02 -0.01 -0.07 0.38 -0.00 0.06 -0.14 16 1 -0.00 0.01 0.02 0.09 0.01 0.32 -0.03 -0.07 -0.31 17 1 -0.00 -0.00 0.02 -0.02 0.01 -0.06 -0.01 0.01 -0.05 18 1 -0.00 -0.01 0.02 -0.02 0.02 -0.17 -0.01 0.01 -0.09 19 6 -0.00 -0.00 -0.01 0.03 0.02 0.09 0.01 -0.06 -0.13 20 6 0.00 -0.00 0.00 0.00 -0.00 0.08 -0.00 0.00 0.05 21 6 0.00 -0.00 0.00 -0.03 -0.03 -0.04 -0.02 0.06 0.16 22 6 -0.00 -0.00 0.00 -0.03 -0.03 -0.13 -0.02 0.06 0.09 23 1 -0.00 0.00 0.01 -0.06 -0.05 -0.21 -0.04 0.11 0.18 24 1 0.00 0.00 0.01 -0.06 -0.05 -0.05 -0.03 0.12 0.29 25 6 0.00 0.01 0.00 0.00 0.01 0.21 -0.00 0.01 0.14 26 1 0.00 -0.06 0.57 -0.01 0.02 0.21 -0.02 0.01 0.20 27 1 0.01 0.56 -0.21 0.09 -0.03 0.26 0.06 0.05 0.15 28 1 -0.01 -0.43 -0.36 -0.06 0.04 0.27 -0.04 -0.01 0.14 29 1 -0.00 -0.01 -0.01 0.06 0.05 0.18 0.03 -0.11 -0.22 30 1 0.00 -0.01 -0.01 0.06 0.05 0.01 0.02 -0.12 -0.32 4 5 6 A A A Frequencies -- 72.6066 74.2872 131.5222 Red. masses -- 4.2212 3.8964 4.6224 Frc consts -- 0.0131 0.0127 0.0471 IR Inten -- 0.2331 1.3464 1.5481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.03 -0.03 -0.07 -0.12 0.05 0.01 -0.16 2 6 -0.00 -0.12 -0.06 -0.00 -0.04 -0.01 -0.00 0.05 -0.13 3 6 -0.00 -0.14 -0.00 -0.00 -0.04 0.01 -0.00 0.08 -0.00 4 6 -0.05 -0.13 0.08 -0.01 0.01 -0.17 0.01 0.06 0.07 5 6 -0.05 -0.07 0.10 -0.01 0.03 -0.17 0.01 0.02 0.17 6 6 -0.00 -0.03 0.04 0.01 -0.01 0.00 -0.00 0.01 0.18 7 6 0.05 -0.05 -0.00 0.02 -0.06 0.19 -0.01 0.02 0.18 8 6 0.04 -0.11 -0.02 0.02 -0.08 0.20 -0.01 0.06 0.09 9 1 0.08 -0.12 -0.07 0.04 -0.13 0.34 -0.01 0.07 0.06 10 1 0.09 -0.01 -0.04 0.03 -0.09 0.33 -0.02 0.01 0.21 11 6 0.00 0.08 -0.00 0.01 0.03 -0.02 -0.00 -0.03 0.01 12 8 0.07 0.12 -0.01 0.03 0.07 -0.14 -0.08 -0.04 -0.12 13 6 -0.08 0.15 -0.06 -0.02 0.01 0.12 0.09 -0.06 -0.10 14 1 -0.05 0.14 -0.05 -0.11 -0.04 0.11 0.26 -0.07 -0.05 15 1 -0.07 0.23 -0.11 -0.01 0.01 0.19 0.07 -0.09 -0.28 16 1 -0.19 0.12 -0.05 0.05 0.04 0.13 -0.01 -0.05 -0.05 17 1 -0.09 -0.06 0.16 -0.02 0.08 -0.31 0.03 0.01 0.20 18 1 -0.09 -0.17 0.12 -0.01 0.05 -0.31 0.01 0.08 0.03 19 6 -0.06 0.04 0.00 -0.03 -0.04 -0.12 0.05 -0.04 -0.11 20 6 0.00 0.08 0.01 -0.01 0.02 -0.00 -0.00 -0.04 -0.03 21 6 0.07 0.00 -0.07 0.02 0.05 0.10 -0.05 -0.04 -0.11 22 6 0.07 -0.10 -0.10 0.01 0.02 0.09 -0.05 0.01 -0.15 23 1 0.12 -0.15 -0.14 0.02 0.05 0.17 -0.09 0.03 -0.16 24 1 0.12 0.03 -0.09 0.04 0.11 0.19 -0.10 -0.05 -0.09 25 6 0.01 0.23 0.11 -0.01 0.06 0.02 0.00 -0.04 0.21 26 1 -0.10 0.28 0.09 -0.04 0.08 0.02 -0.02 -0.04 0.30 27 1 0.12 0.22 0.16 0.02 0.07 0.02 0.18 -0.03 0.28 28 1 0.02 0.32 0.17 0.00 0.08 0.03 -0.14 -0.04 0.28 29 1 -0.12 0.09 0.05 -0.05 -0.07 -0.21 0.09 -0.06 -0.09 30 1 -0.11 -0.09 -0.02 -0.06 -0.12 -0.19 0.08 0.03 -0.17 7 8 9 A A A Frequencies -- 147.7807 189.8665 228.7329 Red. masses -- 1.0373 4.5776 4.3306 Frc consts -- 0.0133 0.0972 0.1335 IR Inten -- 0.0203 2.7599 1.5832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.11 0.01 -0.10 -0.01 -0.00 2 6 0.00 0.00 -0.00 -0.01 -0.10 0.10 -0.05 -0.06 -0.08 3 6 -0.00 0.00 0.00 -0.00 -0.01 0.13 -0.01 -0.05 -0.11 4 6 -0.00 -0.00 0.01 -0.04 0.04 0.06 -0.02 -0.04 -0.07 5 6 -0.00 -0.00 0.02 -0.03 0.14 -0.08 -0.00 0.02 0.06 6 6 -0.00 -0.00 0.02 0.00 0.17 -0.13 0.09 0.05 0.10 7 6 -0.00 0.00 0.00 0.03 0.14 -0.09 0.10 0.05 0.05 8 6 -0.00 0.00 -0.00 0.04 0.04 0.05 0.09 -0.01 -0.06 9 1 -0.00 0.01 -0.02 0.08 0.01 0.09 0.17 -0.05 -0.10 10 1 -0.00 0.00 -0.01 0.08 0.18 -0.12 0.14 0.06 0.07 11 6 -0.00 -0.00 0.01 -0.00 0.03 -0.04 0.12 0.03 0.04 12 8 -0.00 0.01 -0.03 -0.14 -0.07 0.06 0.05 0.01 -0.03 13 6 0.00 -0.00 -0.00 0.17 -0.10 0.03 0.26 -0.04 -0.03 14 1 -0.38 0.39 -0.24 0.18 -0.12 0.03 0.38 0.02 -0.03 15 1 0.00 -0.14 0.51 0.14 -0.27 0.06 0.23 -0.16 -0.11 16 1 0.39 -0.23 -0.40 0.32 -0.03 0.06 0.30 -0.03 -0.04 17 1 0.00 -0.00 0.03 -0.06 0.18 -0.13 -0.07 0.05 0.11 18 1 -0.00 -0.00 0.02 -0.08 0.01 0.10 -0.05 -0.05 -0.10 19 6 0.00 -0.00 -0.00 -0.06 -0.08 -0.07 -0.11 0.05 0.10 20 6 0.00 -0.00 -0.00 -0.01 -0.04 -0.06 -0.13 0.04 0.09 21 6 -0.00 -0.00 -0.00 0.04 -0.08 -0.08 -0.10 0.02 0.10 22 6 -0.00 -0.00 -0.00 0.04 -0.11 0.01 -0.09 -0.04 -0.00 23 1 -0.00 -0.00 -0.00 0.08 -0.14 0.02 -0.11 -0.04 -0.03 24 1 -0.00 -0.00 -0.01 0.08 -0.07 -0.11 -0.07 0.04 0.11 25 6 0.00 0.00 0.01 0.00 0.14 0.06 -0.15 -0.00 -0.10 26 1 -0.00 0.00 0.01 -0.15 0.21 0.08 -0.09 -0.02 -0.17 27 1 0.01 0.00 0.01 0.15 0.18 0.10 -0.31 -0.01 -0.16 28 1 -0.00 0.00 0.01 0.02 0.22 0.11 -0.04 -0.02 -0.17 29 1 0.00 -0.00 -0.00 -0.10 -0.07 -0.11 -0.10 0.06 0.14 30 1 0.00 0.00 -0.00 -0.09 -0.13 0.02 -0.13 -0.03 -0.02 10 11 12 A A A Frequencies -- 235.6446 312.2900 353.7994 Red. masses -- 5.9797 3.5186 3.6086 Frc consts -- 0.1956 0.2022 0.2661 IR Inten -- 1.1048 0.4763 0.5231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.00 0.02 -0.04 0.07 0.05 -0.04 -0.14 2 6 -0.06 0.08 0.10 -0.00 -0.00 0.08 0.01 -0.00 -0.14 3 6 -0.01 0.05 0.13 0.00 0.09 -0.06 0.01 0.07 0.03 4 6 0.12 -0.00 0.08 0.04 0.09 -0.13 0.04 0.04 0.13 5 6 0.13 -0.08 -0.06 0.04 -0.00 0.02 0.05 0.01 0.01 6 6 0.11 -0.09 -0.13 0.01 -0.06 0.15 0.01 0.02 -0.12 7 6 -0.00 -0.04 -0.07 -0.03 0.00 0.02 -0.02 0.01 0.01 8 6 -0.02 0.04 0.07 -0.03 0.09 -0.12 -0.01 0.05 0.12 9 1 -0.06 0.06 0.11 -0.06 0.14 -0.20 -0.04 0.05 0.19 10 1 -0.11 -0.09 -0.12 -0.07 -0.02 0.00 -0.06 -0.02 0.04 11 6 0.15 -0.03 -0.05 0.01 -0.04 0.08 0.01 -0.02 -0.08 12 8 0.29 0.02 0.05 0.04 0.00 -0.05 0.03 -0.04 0.03 13 6 0.03 0.04 0.04 -0.04 0.01 -0.02 -0.08 -0.01 0.01 14 1 -0.07 -0.01 0.03 0.01 0.07 -0.03 -0.20 -0.09 0.01 15 1 0.05 0.12 0.11 -0.03 0.08 -0.10 -0.06 0.07 0.11 16 1 0.03 0.05 0.04 -0.15 -0.05 -0.06 -0.07 0.02 0.05 17 1 0.17 -0.10 -0.10 0.07 -0.02 0.02 0.08 -0.01 0.02 18 1 0.22 0.05 0.12 0.08 0.14 -0.21 0.07 0.04 0.20 19 6 -0.11 -0.01 -0.11 0.00 -0.13 0.01 0.04 -0.05 0.10 20 6 -0.15 -0.04 -0.11 -0.01 -0.14 -0.03 -0.01 -0.03 0.20 21 6 -0.14 -0.05 -0.12 -0.01 -0.13 0.00 -0.05 -0.07 0.09 22 6 -0.12 0.02 -0.00 -0.03 -0.04 0.08 -0.05 -0.04 -0.13 23 1 -0.15 0.06 0.02 -0.06 -0.01 0.11 -0.12 -0.03 -0.20 24 1 -0.13 -0.06 -0.16 -0.04 -0.16 -0.01 -0.11 -0.10 0.10 25 6 -0.16 -0.00 0.12 0.00 0.20 -0.05 -0.02 0.11 -0.10 26 1 -0.21 0.01 0.21 -0.31 0.34 -0.08 -0.12 0.17 -0.25 27 1 0.04 0.01 0.19 0.11 0.30 -0.05 -0.25 0.15 -0.21 28 1 -0.29 0.01 0.20 0.22 0.36 -0.03 0.30 0.16 -0.22 29 1 -0.08 -0.04 -0.14 0.03 -0.15 0.01 0.11 -0.09 0.13 30 1 -0.12 0.06 0.03 0.05 -0.02 0.09 0.10 -0.05 -0.23 13 14 15 A A A Frequencies -- 399.1437 416.4249 420.9983 Red. masses -- 3.5178 2.9282 3.1042 Frc consts -- 0.3302 0.2992 0.3242 IR Inten -- 0.6521 0.4302 0.8657 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.02 -0.00 -0.05 -0.13 0.02 0.03 -0.08 2 6 -0.04 0.09 -0.04 0.01 0.01 -0.00 0.02 0.04 -0.03 3 6 -0.08 -0.03 -0.04 0.02 -0.01 -0.01 0.03 -0.04 -0.04 4 6 -0.08 -0.08 0.05 0.01 -0.04 0.12 0.02 -0.01 -0.13 5 6 -0.09 -0.08 -0.02 0.01 0.04 -0.12 0.01 -0.04 0.16 6 6 -0.06 -0.04 -0.08 0.01 0.01 0.00 0.02 0.03 -0.04 7 6 -0.09 -0.08 0.02 0.03 -0.03 0.14 0.06 0.03 -0.14 8 6 -0.11 -0.07 0.01 0.03 0.02 -0.13 0.06 -0.10 0.16 9 1 -0.12 -0.07 0.04 0.05 0.05 -0.27 0.10 -0.18 0.37 10 1 -0.12 -0.11 0.08 0.05 -0.06 0.31 0.10 0.10 -0.27 11 6 -0.01 0.09 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 12 8 0.05 0.11 0.05 -0.02 -0.02 -0.01 -0.07 -0.02 0.01 13 6 0.20 -0.00 0.01 -0.03 0.00 0.01 -0.03 0.01 0.00 14 1 0.33 0.01 0.03 -0.06 -0.02 0.00 -0.06 -0.01 0.00 15 1 0.13 -0.31 -0.03 -0.02 0.04 0.03 -0.02 0.04 0.03 16 1 0.42 0.09 0.04 -0.03 0.01 0.01 -0.04 0.01 0.01 17 1 -0.08 -0.08 -0.01 -0.00 0.09 -0.28 -0.02 -0.08 0.39 18 1 -0.08 -0.10 0.13 0.00 -0.09 0.26 -0.01 0.01 -0.26 19 6 0.08 -0.06 0.02 -0.00 0.07 0.14 0.02 0.03 0.09 20 6 0.07 -0.10 -0.03 -0.01 -0.01 -0.02 -0.03 -0.06 -0.05 21 6 -0.03 -0.03 0.00 -0.01 -0.06 -0.15 -0.04 -0.06 -0.09 22 6 -0.04 0.11 0.01 -0.00 0.07 0.16 -0.03 0.09 0.13 23 1 -0.08 0.15 0.05 -0.01 0.16 0.34 -0.08 0.21 0.29 24 1 -0.13 -0.07 0.05 -0.00 -0.13 -0.30 -0.06 -0.11 -0.16 25 6 0.09 0.07 -0.02 -0.02 -0.00 0.01 -0.03 0.03 0.00 26 1 -0.08 0.14 -0.03 -0.04 0.00 0.02 -0.13 0.07 0.02 27 1 0.16 0.13 -0.02 0.01 0.00 0.01 0.06 0.06 0.02 28 1 0.20 0.15 -0.01 -0.03 0.01 0.02 -0.01 0.07 0.03 29 1 0.12 -0.07 0.07 0.01 0.14 0.32 0.07 0.07 0.25 30 1 0.17 0.14 0.04 -0.01 -0.12 -0.29 0.04 0.01 -0.14 16 17 18 A A A Frequencies -- 423.2942 476.3662 510.7022 Red. masses -- 3.6072 4.5133 3.3705 Frc consts -- 0.3808 0.6034 0.5179 IR Inten -- 6.0139 7.4884 6.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.14 -0.03 -0.04 0.07 0.02 0.07 -0.05 2 6 0.04 0.07 -0.04 -0.08 -0.06 -0.08 -0.03 0.12 0.07 3 6 0.07 -0.07 -0.08 -0.11 0.01 -0.12 -0.05 -0.13 0.16 4 6 0.04 -0.10 0.09 -0.14 0.00 0.00 -0.07 -0.10 0.00 5 6 0.03 0.03 -0.02 -0.11 0.07 0.08 -0.07 0.06 -0.09 6 6 0.04 0.06 -0.05 0.03 0.11 -0.05 0.02 0.04 0.12 7 6 0.12 -0.02 0.09 -0.02 0.14 0.08 0.04 0.09 -0.07 8 6 0.12 -0.07 -0.05 -0.03 0.05 0.03 0.02 -0.07 0.00 9 1 0.17 -0.10 -0.06 0.07 -0.03 0.12 0.13 -0.08 -0.18 10 1 0.21 -0.01 0.25 -0.02 0.11 0.19 0.10 0.18 -0.27 11 6 -0.02 0.01 -0.05 0.13 -0.12 -0.10 0.06 -0.08 0.11 12 8 -0.11 -0.05 0.00 0.22 -0.11 -0.00 0.06 -0.05 -0.06 13 6 -0.08 0.02 0.01 -0.07 -0.08 -0.02 -0.03 -0.02 -0.00 14 1 -0.19 -0.06 0.01 -0.31 -0.20 -0.03 -0.01 0.10 -0.04 15 1 -0.05 0.12 0.09 -0.01 0.18 0.12 0.01 0.16 -0.09 16 1 -0.09 0.04 0.04 -0.19 -0.08 0.02 -0.24 -0.17 -0.10 17 1 -0.02 0.06 -0.04 -0.24 0.11 0.23 -0.19 0.19 -0.30 18 1 -0.03 -0.17 0.21 -0.17 -0.04 0.10 -0.14 -0.09 -0.16 19 6 0.02 -0.05 -0.09 -0.01 -0.01 0.04 0.04 -0.04 -0.02 20 6 -0.06 -0.10 -0.09 0.07 -0.03 -0.12 0.03 -0.01 0.11 21 6 -0.06 -0.00 0.10 0.01 0.05 0.01 -0.04 -0.01 -0.03 22 6 -0.05 0.04 -0.03 -0.01 0.03 0.05 -0.04 0.10 -0.06 23 1 -0.14 0.08 -0.07 0.06 0.06 0.19 -0.09 0.07 -0.20 24 1 -0.10 0.06 0.28 -0.01 0.10 0.15 -0.14 -0.13 -0.15 25 6 -0.07 0.05 -0.00 0.12 -0.01 0.00 0.05 0.01 -0.01 26 1 -0.24 0.12 0.03 0.07 0.01 0.07 0.03 0.03 -0.07 27 1 0.08 0.10 0.04 0.27 0.00 0.06 -0.07 0.03 -0.05 28 1 -0.05 0.12 0.05 0.03 0.01 0.06 0.17 0.03 -0.06 29 1 0.11 -0.11 -0.12 -0.08 0.09 0.16 0.09 -0.13 -0.15 30 1 0.08 0.27 0.34 0.00 0.04 0.20 0.11 0.06 -0.19 19 20 21 A A A Frequencies -- 548.6830 581.4871 606.7414 Red. masses -- 2.6418 5.0147 2.2016 Frc consts -- 0.4686 0.9990 0.4775 IR Inten -- 6.8484 10.0225 12.6669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.10 0.08 -0.03 0.01 -0.01 0.02 2 6 -0.01 0.08 0.20 0.16 0.01 0.01 -0.00 -0.00 0.03 3 6 -0.01 -0.00 -0.12 0.10 -0.03 -0.01 -0.00 0.03 -0.12 4 6 -0.01 -0.03 -0.06 -0.07 0.07 0.02 0.00 -0.01 0.04 5 6 -0.01 -0.01 0.09 -0.08 0.13 0.03 0.00 0.01 -0.04 6 6 0.01 0.03 -0.05 -0.13 0.04 0.01 0.00 0.03 -0.15 7 6 0.01 -0.00 0.09 -0.03 -0.00 -0.00 -0.00 0.00 -0.02 8 6 -0.00 -0.02 -0.06 -0.00 -0.07 -0.02 -0.00 -0.00 0.03 9 1 0.04 -0.08 0.06 -0.05 -0.05 -0.00 -0.00 -0.09 0.34 10 1 0.03 -0.03 0.26 0.10 0.07 0.02 -0.01 -0.07 0.26 11 6 0.02 0.03 -0.12 -0.12 -0.05 -0.00 0.00 -0.06 0.23 12 8 0.00 -0.02 0.03 0.21 0.12 0.03 -0.00 0.02 -0.07 13 6 -0.00 0.00 -0.01 -0.08 -0.22 -0.06 0.00 -0.00 0.03 14 1 -0.15 -0.16 0.02 0.08 -0.16 -0.04 0.27 0.37 -0.05 15 1 0.01 0.01 0.13 -0.15 -0.48 -0.14 0.00 0.07 -0.25 16 1 0.09 0.12 0.10 0.06 -0.18 -0.06 -0.27 -0.29 -0.23 17 1 -0.05 -0.04 0.29 -0.05 0.11 0.03 0.01 -0.07 0.23 18 1 -0.04 -0.08 0.05 -0.21 -0.02 0.01 0.00 -0.09 0.35 19 6 0.00 -0.03 -0.07 0.08 0.07 -0.04 0.00 -0.00 -0.02 20 6 0.01 0.07 0.15 -0.10 0.00 0.01 0.00 0.02 0.02 21 6 -0.00 -0.03 -0.08 0.07 -0.08 0.02 -0.01 0.00 -0.02 22 6 -0.01 0.01 0.02 0.09 -0.05 0.04 -0.01 -0.01 0.02 23 1 0.00 -0.12 -0.25 0.01 -0.02 -0.00 0.01 -0.05 -0.03 24 1 -0.01 -0.17 -0.40 0.18 -0.03 -0.04 0.00 -0.02 -0.08 25 6 0.01 0.00 0.01 -0.22 0.01 0.01 0.00 0.00 0.00 26 1 0.10 -0.02 -0.06 -0.22 0.01 -0.00 0.02 -0.00 -0.01 27 1 -0.17 -0.02 -0.05 -0.23 0.01 0.00 -0.02 -0.00 -0.00 28 1 0.08 -0.02 -0.05 -0.21 0.01 0.00 0.01 -0.00 -0.01 29 1 -0.01 -0.17 -0.40 0.20 -0.01 -0.03 -0.01 -0.02 -0.08 30 1 -0.00 -0.12 -0.25 0.04 0.05 -0.01 -0.01 -0.05 -0.03 22 23 24 A A A Frequencies -- 644.0205 647.7695 661.0867 Red. masses -- 4.1413 6.8061 6.7609 Frc consts -- 1.0120 1.6826 1.7409 IR Inten -- 16.1230 2.3360 0.5734 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.03 -0.18 0.06 -0.05 -0.23 0.18 -0.05 2 6 0.10 -0.00 -0.01 -0.02 0.04 -0.04 0.00 0.09 -0.05 3 6 -0.03 -0.01 -0.01 0.01 -0.09 -0.05 -0.00 0.07 0.01 4 6 -0.06 -0.03 -0.01 0.27 -0.16 -0.05 -0.14 0.13 0.00 5 6 -0.06 -0.01 -0.00 0.27 0.18 0.05 -0.14 -0.11 -0.01 6 6 0.01 0.01 -0.00 -0.00 0.10 0.01 0.00 -0.05 -0.05 7 6 -0.15 0.04 0.01 -0.21 0.17 0.05 0.13 -0.11 -0.01 8 6 -0.15 -0.02 -0.00 -0.21 -0.15 -0.05 0.13 0.12 0.00 9 1 -0.17 -0.00 -0.01 -0.12 -0.22 -0.02 0.06 0.15 0.07 10 1 -0.22 0.00 0.00 -0.11 0.22 0.11 0.07 -0.17 0.08 11 6 0.16 -0.03 -0.00 -0.06 0.00 0.01 0.01 -0.00 0.01 12 8 -0.05 -0.14 -0.04 0.02 0.05 0.01 -0.01 -0.01 -0.01 13 6 0.12 0.20 0.05 -0.03 -0.02 -0.00 0.01 -0.01 0.00 14 1 -0.07 0.15 0.03 0.06 0.02 0.00 0.01 0.02 -0.01 15 1 0.20 0.53 0.14 -0.06 -0.13 -0.05 0.01 0.03 -0.01 16 1 -0.07 0.14 0.04 0.03 -0.02 -0.02 -0.04 -0.04 -0.02 17 1 -0.12 0.02 0.02 0.19 0.21 0.10 -0.08 -0.17 0.08 18 1 -0.08 -0.06 0.00 0.18 -0.21 -0.03 -0.07 0.15 0.07 19 6 0.08 0.05 -0.02 -0.17 -0.10 0.07 -0.24 -0.16 0.06 20 6 -0.07 -0.01 -0.01 0.02 -0.06 -0.00 -0.00 -0.08 0.06 21 6 0.11 -0.07 0.03 0.12 -0.08 0.05 0.24 -0.17 0.06 22 6 0.13 -0.04 0.02 0.12 0.08 -0.06 0.25 0.18 -0.05 23 1 0.10 -0.02 0.02 0.08 0.11 -0.04 0.15 0.22 -0.09 24 1 0.22 -0.01 0.03 0.05 -0.09 0.13 0.16 -0.24 0.03 25 6 -0.20 0.00 0.01 0.05 -0.03 0.01 -0.01 -0.04 0.02 26 1 -0.19 -0.00 0.01 0.07 -0.04 0.03 0.05 -0.07 0.04 27 1 -0.20 -0.00 0.01 0.08 -0.04 0.02 -0.03 -0.07 0.02 28 1 -0.20 -0.00 0.00 0.00 -0.04 0.02 -0.05 -0.08 0.02 29 1 0.19 0.00 0.04 -0.16 -0.09 0.12 -0.14 -0.23 0.03 30 1 0.07 0.06 0.03 -0.13 0.09 -0.05 -0.13 0.23 -0.09 25 26 27 A A A Frequencies -- 731.9571 758.0211 767.8810 Red. masses -- 3.2454 3.0480 5.3005 Frc consts -- 1.0244 1.0319 1.8414 IR Inten -- 0.2393 2.5360 4.1695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.13 0.02 -0.00 0.00 -0.09 0.08 -0.03 2 6 0.01 0.10 0.21 -0.01 -0.03 -0.06 0.08 -0.01 -0.02 3 6 0.01 -0.02 0.07 -0.01 -0.06 0.23 0.18 -0.01 0.03 4 6 -0.02 0.01 -0.06 0.01 0.00 -0.11 -0.04 0.22 0.05 5 6 -0.02 -0.01 0.04 0.00 -0.04 0.12 -0.02 0.21 0.07 6 6 -0.00 0.02 -0.07 0.01 0.06 -0.22 -0.16 0.01 -0.02 7 6 0.02 -0.02 0.04 0.00 -0.01 0.12 -0.02 -0.20 -0.04 8 6 0.01 0.00 -0.06 -0.00 0.03 -0.11 -0.03 -0.21 -0.07 9 1 0.02 -0.01 -0.03 0.01 0.10 -0.38 -0.25 -0.09 -0.06 10 1 0.03 -0.06 0.19 -0.00 -0.06 0.29 0.18 -0.10 0.01 11 6 0.01 -0.00 0.01 -0.00 -0.01 0.04 0.05 -0.07 -0.01 12 8 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.09 -0.03 13 6 0.00 -0.00 0.00 -0.01 -0.02 0.02 0.09 0.12 0.04 14 1 0.02 0.03 -0.01 0.10 0.15 -0.01 0.02 0.12 0.02 15 1 0.01 0.02 -0.02 -0.01 0.00 -0.09 0.13 0.30 0.07 16 1 -0.03 -0.03 -0.02 -0.10 -0.13 -0.09 -0.00 0.08 0.02 17 1 -0.03 -0.05 0.19 -0.02 -0.06 0.25 0.16 0.12 0.03 18 1 -0.04 -0.01 -0.03 0.03 0.10 -0.42 -0.26 0.13 -0.06 19 6 0.01 0.07 0.14 0.02 -0.02 -0.05 -0.08 0.04 -0.03 20 6 -0.01 -0.08 -0.18 0.00 0.02 0.06 -0.01 0.01 0.02 21 6 -0.01 0.06 0.15 -0.01 -0.00 -0.05 -0.09 -0.04 0.01 22 6 -0.00 -0.05 -0.12 -0.01 0.01 -0.00 -0.10 -0.07 0.05 23 1 -0.02 -0.19 -0.44 -0.01 0.14 0.27 -0.22 0.00 0.03 24 1 -0.02 0.09 0.22 -0.02 0.06 0.09 -0.10 -0.07 -0.03 25 6 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.18 -0.00 -0.01 26 1 -0.15 0.04 0.09 0.04 -0.01 -0.05 0.19 -0.01 -0.00 27 1 0.30 0.03 0.06 -0.15 -0.00 -0.03 0.18 -0.00 -0.01 28 1 -0.11 0.05 0.08 0.06 -0.02 -0.04 0.20 0.00 -0.01 29 1 0.03 0.09 0.22 0.03 0.05 0.10 -0.09 0.04 -0.05 30 1 -0.00 -0.17 -0.44 0.05 0.13 0.27 -0.21 0.03 0.03 28 29 30 A A A Frequencies -- 822.2430 828.1889 848.4586 Red. masses -- 3.5004 1.6506 1.2523 Frc consts -- 1.3943 0.6671 0.5311 IR Inten -- 11.0524 56.3408 0.7122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 -0.02 -0.02 0.04 -0.08 0.00 0.02 0.07 2 6 0.08 -0.03 -0.06 0.03 0.03 0.08 -0.00 0.00 0.01 3 6 -0.02 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.01 4 6 -0.00 -0.09 0.02 -0.01 -0.02 -0.05 -0.00 -0.00 0.01 5 6 -0.02 -0.10 0.02 -0.02 -0.01 -0.06 -0.00 0.00 0.01 6 6 0.05 0.01 -0.04 0.01 -0.01 0.06 -0.01 0.00 -0.00 7 6 -0.03 0.09 0.04 0.00 0.03 -0.02 -0.00 -0.00 -0.01 8 6 -0.01 0.09 0.03 0.00 0.02 -0.02 -0.00 -0.00 -0.01 9 1 0.04 0.09 -0.06 0.01 -0.05 0.21 0.00 -0.02 0.04 10 1 -0.14 0.04 -0.01 -0.01 -0.01 0.11 0.00 -0.01 0.03 11 6 -0.00 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 12 8 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 13 6 -0.02 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 1 0.02 0.02 -0.01 -0.05 -0.08 0.00 0.00 0.01 0.00 15 1 -0.03 -0.05 -0.05 -0.01 -0.02 0.04 0.00 0.01 -0.00 16 1 -0.04 -0.07 -0.03 0.03 0.04 0.04 -0.00 -0.00 -0.00 17 1 -0.09 0.01 -0.25 -0.05 -0.09 0.27 -0.00 0.02 -0.08 18 1 0.05 0.03 -0.32 0.01 -0.13 0.35 0.00 0.03 -0.08 19 6 -0.00 0.17 -0.03 0.00 0.03 -0.07 0.00 0.02 0.07 20 6 -0.05 -0.00 -0.01 -0.01 0.01 0.04 0.00 0.00 -0.00 21 6 -0.00 -0.15 0.10 -0.01 -0.08 -0.03 0.00 -0.03 -0.07 22 6 -0.05 -0.16 0.11 -0.02 -0.08 -0.04 0.00 -0.03 -0.07 23 1 -0.22 -0.18 -0.13 -0.07 0.12 0.33 0.01 0.21 0.45 24 1 0.12 -0.21 -0.20 0.02 0.13 0.41 0.00 0.21 0.46 25 6 0.15 -0.01 -0.02 0.06 0.01 0.02 -0.01 0.01 -0.00 26 1 0.11 -0.00 0.05 0.14 -0.02 -0.06 0.01 -0.00 0.00 27 1 0.29 0.01 0.03 -0.11 -0.01 -0.04 -0.01 -0.01 0.00 28 1 0.11 0.03 0.04 0.14 -0.04 -0.06 -0.02 -0.01 -0.01 29 1 0.10 -0.02 -0.34 0.05 0.19 0.34 -0.00 -0.19 -0.43 30 1 -0.21 -0.00 -0.25 -0.08 0.17 0.27 0.01 -0.20 -0.44 31 32 33 A A A Frequencies -- 851.2862 873.7261 957.8424 Red. masses -- 1.3252 1.6031 2.1660 Frc consts -- 0.5658 0.7210 1.1708 IR Inten -- 1.6766 13.9022 57.2407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.01 0.01 0.02 -0.00 0.01 0.02 2 6 0.01 -0.02 -0.05 -0.00 -0.04 -0.08 -0.00 -0.00 0.00 3 6 -0.00 -0.01 0.05 0.00 -0.03 0.12 -0.01 -0.02 -0.00 4 6 0.00 0.02 -0.08 0.00 0.01 -0.03 0.00 -0.03 -0.01 5 6 0.01 0.02 -0.08 0.01 0.01 -0.03 -0.00 0.01 -0.00 6 6 0.00 -0.00 0.01 -0.00 -0.02 0.06 -0.05 -0.02 -0.01 7 6 -0.00 -0.01 0.05 -0.01 0.02 -0.08 0.01 0.06 0.02 8 6 -0.00 -0.01 0.05 -0.00 0.03 -0.11 0.06 0.06 0.01 9 1 0.00 0.12 -0.40 -0.01 -0.17 0.62 0.15 0.01 0.00 10 1 -0.01 0.08 -0.28 -0.01 -0.14 0.53 0.03 0.07 0.01 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.13 -0.13 -0.03 12 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.09 -0.02 13 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.05 0.18 0.05 14 1 -0.01 -0.02 0.00 -0.05 -0.09 0.01 0.46 0.28 0.13 15 1 -0.00 -0.01 0.02 -0.00 -0.02 0.05 -0.18 -0.41 -0.11 16 1 0.01 0.02 0.01 0.07 0.09 0.05 0.46 0.31 0.03 17 1 0.01 -0.15 0.55 0.01 -0.05 0.18 0.03 -0.02 0.02 18 1 0.01 -0.14 0.51 0.00 -0.03 0.11 -0.02 -0.04 -0.03 19 6 0.00 0.02 0.03 0.01 0.01 0.03 0.00 -0.00 -0.02 20 6 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 21 6 -0.01 0.00 0.01 -0.01 0.02 0.02 -0.00 -0.01 -0.01 22 6 -0.00 0.00 0.01 -0.00 0.02 0.02 -0.00 0.01 0.01 23 1 -0.00 -0.01 -0.02 0.01 -0.02 -0.07 -0.01 -0.04 -0.09 24 1 -0.01 -0.05 -0.10 -0.02 -0.09 -0.22 -0.00 0.03 0.08 25 6 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 26 1 -0.03 0.01 0.03 -0.07 0.01 0.03 0.01 0.00 -0.02 27 1 0.08 0.01 0.02 0.08 0.02 0.02 -0.03 0.00 -0.01 28 1 -0.02 0.02 0.02 -0.02 0.03 0.03 0.03 -0.00 -0.01 29 1 0.01 -0.10 -0.23 0.02 -0.11 -0.23 0.01 0.05 0.11 30 1 0.00 -0.06 -0.16 0.00 -0.03 -0.08 0.00 -0.04 -0.10 34 35 36 A A A Frequencies -- 966.5803 976.2380 977.6980 Red. masses -- 1.3358 1.3745 1.3684 Frc consts -- 0.7353 0.7718 0.7707 IR Inten -- 2.5469 0.3743 1.2070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.00 0.02 0.02 0.00 0.04 0.09 2 6 0.00 0.02 0.04 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.03 -0.00 0.04 -0.12 0.00 -0.00 0.00 5 6 -0.01 -0.01 0.03 0.00 -0.03 0.11 -0.00 0.00 -0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 7 6 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 8 6 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 9 1 0.01 -0.00 0.02 0.00 -0.02 0.07 0.00 0.00 -0.01 10 1 0.02 0.03 -0.07 -0.01 0.01 -0.06 -0.01 -0.01 0.01 11 6 -0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.01 0.02 0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.00 14 1 0.08 0.06 0.02 0.03 0.06 -0.00 -0.02 -0.01 -0.00 15 1 -0.02 -0.05 -0.03 0.00 0.02 -0.05 0.01 0.02 0.01 16 1 0.04 0.02 -0.01 -0.04 -0.06 -0.04 -0.01 -0.01 0.00 17 1 -0.01 0.05 -0.19 0.02 0.16 -0.63 -0.00 -0.01 0.03 18 1 0.01 -0.05 0.14 -0.00 -0.18 0.65 0.00 0.01 -0.03 19 6 -0.00 0.02 0.06 0.00 -0.00 -0.02 -0.00 -0.04 -0.09 20 6 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 21 6 0.00 0.03 0.07 -0.01 -0.00 -0.01 0.00 0.04 0.08 22 6 -0.00 -0.04 -0.08 0.00 0.01 0.02 0.00 -0.04 -0.08 23 1 0.01 0.23 0.49 0.02 -0.06 -0.11 0.01 0.19 0.41 24 1 0.01 -0.18 -0.41 -0.02 0.03 0.08 0.01 -0.18 -0.43 25 6 -0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 26 1 -0.07 0.01 0.06 -0.02 0.01 -0.02 -0.01 0.00 -0.01 27 1 0.13 0.01 0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.01 28 1 -0.06 0.04 0.05 0.05 0.00 -0.01 0.02 0.00 -0.00 29 1 -0.00 -0.15 -0.34 0.01 0.05 0.10 0.01 0.21 0.48 30 1 0.01 0.20 0.43 -0.02 -0.07 -0.14 -0.00 -0.21 -0.48 37 38 39 A A A Frequencies -- 1001.7882 1008.6306 1026.3525 Red. masses -- 1.3596 1.4125 6.1323 Frc consts -- 0.8039 0.8466 3.8060 IR Inten -- 0.5544 0.1487 14.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.03 0.02 -0.01 -0.02 0.07 -0.03 2 6 0.00 0.01 0.00 -0.00 -0.03 0.02 0.24 -0.00 0.00 3 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.24 -0.01 -0.00 4 6 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.09 0.03 5 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.13 -0.26 -0.07 6 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 7 6 0.00 0.04 -0.12 -0.00 0.01 -0.02 -0.11 0.26 0.07 8 6 -0.00 -0.03 0.10 -0.00 -0.00 0.02 -0.02 -0.09 -0.03 9 1 0.00 0.16 -0.57 -0.01 0.04 -0.12 0.09 -0.14 -0.02 10 1 0.02 -0.18 0.71 -0.01 -0.03 0.12 0.01 0.35 0.07 11 6 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.00 12 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.00 0.00 14 1 -0.05 -0.10 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 15 1 -0.01 -0.03 0.05 0.00 0.00 0.01 0.00 -0.00 -0.00 16 1 0.06 0.09 0.05 0.01 0.01 0.01 -0.00 -0.00 0.00 17 1 -0.00 0.02 -0.10 0.01 -0.00 0.01 0.01 -0.35 -0.08 18 1 0.00 -0.02 0.08 0.01 0.02 -0.03 0.09 0.14 0.02 19 6 -0.00 -0.01 0.01 -0.00 0.06 -0.02 -0.12 -0.22 0.09 20 6 -0.00 0.01 -0.00 -0.00 -0.05 0.02 0.01 0.01 0.02 21 6 0.00 -0.01 0.01 0.00 0.05 -0.03 -0.12 0.22 -0.11 22 6 -0.01 -0.01 -0.00 0.03 0.02 -0.01 -0.02 -0.07 0.03 23 1 -0.03 0.01 0.01 0.14 -0.03 0.03 0.06 -0.11 0.03 24 1 0.00 -0.01 -0.00 0.01 0.07 -0.01 -0.04 0.29 -0.08 25 6 0.00 0.02 -0.01 -0.00 -0.13 0.06 0.01 -0.01 -0.01 26 1 0.10 -0.03 0.02 -0.59 0.15 -0.12 -0.06 0.01 0.02 27 1 0.01 -0.04 0.02 -0.02 0.25 -0.11 0.07 0.01 0.00 28 1 -0.10 -0.03 0.00 0.62 0.17 -0.02 -0.01 0.02 0.03 29 1 -0.01 -0.01 -0.00 -0.02 0.06 -0.07 -0.04 -0.26 0.14 30 1 0.03 0.02 0.02 -0.14 -0.03 0.04 0.05 0.10 -0.04 40 41 42 A A A Frequencies -- 1037.0371 1046.7791 1048.1120 Red. masses -- 2.9013 2.5761 1.8988 Frc consts -- 1.8384 1.6631 1.2290 IR Inten -- 0.1810 0.1621 0.7205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.04 -0.02 0.15 -0.07 0.00 -0.00 0.00 2 6 0.06 -0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 0.00 3 6 0.05 -0.00 -0.00 -0.15 0.01 0.00 0.00 0.00 -0.00 4 6 0.03 -0.18 -0.05 -0.02 0.09 0.02 -0.00 0.00 -0.00 5 6 -0.00 0.13 0.04 0.06 0.02 0.01 -0.00 -0.01 0.03 6 6 -0.05 -0.00 -0.00 0.05 0.00 -0.00 -0.00 0.02 -0.08 7 6 -0.00 -0.12 -0.04 0.05 -0.03 -0.01 -0.00 -0.01 0.04 8 6 0.03 0.18 0.05 -0.02 -0.09 -0.02 0.00 0.00 -0.01 9 1 -0.22 0.34 0.06 0.13 -0.19 -0.05 0.00 -0.02 0.08 10 1 -0.26 -0.27 -0.05 0.17 0.03 0.01 -0.01 0.06 -0.21 11 6 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.05 0.20 12 8 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.04 13 6 0.03 -0.00 -0.00 -0.03 0.01 -0.00 0.00 0.04 -0.15 14 1 -0.06 -0.02 -0.02 0.05 -0.00 0.02 -0.28 -0.54 0.01 15 1 0.06 0.11 0.03 -0.06 -0.12 -0.02 0.00 -0.08 0.32 16 1 -0.05 -0.01 0.01 0.07 0.03 -0.00 0.27 0.47 0.27 17 1 -0.24 0.26 0.05 0.16 -0.03 -0.01 0.00 0.03 -0.13 18 1 -0.23 -0.33 -0.07 0.13 0.18 0.05 -0.00 -0.01 0.03 19 6 -0.04 -0.12 0.05 0.05 -0.07 0.03 -0.00 0.00 -0.00 20 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.00 0.00 0.00 21 6 -0.04 0.12 -0.06 0.05 0.06 -0.03 -0.00 -0.00 0.00 22 6 -0.01 -0.09 0.04 -0.02 -0.15 0.07 0.00 0.00 -0.00 23 1 0.11 -0.16 0.05 0.27 -0.32 0.13 -0.00 0.01 -0.00 24 1 0.09 0.21 -0.05 0.31 0.20 -0.08 -0.01 -0.01 0.00 25 6 -0.00 -0.01 -0.01 -0.03 -0.00 -0.01 0.00 0.00 -0.00 26 1 -0.04 0.01 0.02 -0.05 0.00 0.02 0.00 -0.00 0.00 27 1 0.05 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.03 0.02 0.02 -0.04 0.01 0.01 -0.00 0.00 0.00 29 1 0.09 -0.19 0.09 0.30 -0.20 0.09 -0.01 0.00 -0.00 30 1 0.11 0.16 -0.05 0.27 0.31 -0.14 -0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 1064.0646 1093.8301 1140.7155 Red. masses -- 1.5509 2.3278 1.3682 Frc consts -- 1.0346 1.6409 1.0490 IR Inten -- 14.2211 2.1268 4.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 2 6 -0.00 0.00 0.00 0.06 -0.00 0.00 0.00 0.01 -0.02 3 6 -0.01 0.00 -0.00 0.04 -0.00 -0.00 0.00 0.05 0.01 4 6 -0.00 0.00 0.00 -0.07 0.04 0.01 0.07 -0.04 -0.01 5 6 0.00 0.00 0.00 0.00 0.04 0.01 -0.07 -0.03 -0.01 6 6 0.00 0.00 0.00 0.23 0.01 0.00 -0.00 0.04 0.01 7 6 0.00 -0.00 -0.00 -0.02 -0.05 -0.01 0.07 -0.03 -0.01 8 6 -0.00 -0.00 -0.00 -0.06 -0.04 -0.01 -0.08 -0.02 -0.01 9 1 0.00 -0.01 -0.00 -0.19 0.03 0.02 -0.47 0.19 0.07 10 1 0.01 -0.00 0.00 -0.35 -0.24 -0.06 0.52 0.21 0.05 11 6 0.00 0.00 -0.00 0.12 0.07 0.02 0.01 0.00 0.00 12 8 -0.00 -0.00 0.00 -0.03 -0.03 -0.01 0.01 -0.02 -0.00 13 6 -0.00 -0.00 0.00 -0.14 0.01 0.00 -0.02 0.01 0.00 14 1 0.00 0.00 0.00 0.22 0.01 0.08 0.05 0.02 0.01 15 1 -0.00 -0.01 -0.00 -0.27 -0.54 -0.14 -0.04 -0.10 -0.02 16 1 0.00 -0.00 -0.00 0.22 0.05 -0.06 0.05 0.02 -0.00 17 1 0.00 0.00 0.00 -0.22 0.17 0.05 -0.41 0.16 0.03 18 1 0.00 0.01 -0.00 -0.24 -0.04 -0.03 0.39 0.12 0.05 19 6 0.00 -0.00 -0.05 -0.02 -0.01 0.01 -0.00 -0.00 0.00 20 6 -0.00 0.06 0.13 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.03 -0.03 -0.02 0.02 -0.01 -0.00 -0.00 0.00 22 6 0.01 0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 23 1 -0.01 0.02 -0.01 -0.06 0.06 -0.00 0.02 -0.03 -0.02 24 1 -0.01 0.05 0.17 -0.05 0.00 -0.00 0.02 0.01 0.00 25 6 -0.01 -0.06 -0.14 0.01 0.00 0.00 0.00 -0.00 0.00 26 1 -0.35 0.03 0.29 0.01 -0.00 -0.01 -0.01 0.00 -0.00 27 1 0.70 0.04 0.10 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 28 1 -0.30 0.19 0.23 0.01 -0.00 -0.00 0.01 0.00 -0.00 29 1 -0.00 0.09 0.15 -0.05 -0.00 0.00 -0.02 0.01 0.00 30 1 -0.02 -0.03 0.01 -0.06 -0.05 0.01 -0.03 -0.04 -0.02 46 47 48 A A A Frequencies -- 1144.3194 1207.7329 1213.5114 Red. masses -- 1.3489 1.1668 1.1572 Frc consts -- 1.0407 1.0027 1.0040 IR Inten -- 4.8734 32.9920 28.8811 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.01 0.02 0.00 -0.00 -0.03 -0.03 0.02 2 6 0.00 0.04 -0.02 0.01 0.00 -0.00 0.02 0.00 -0.00 3 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 4 6 -0.00 -0.01 -0.01 0.05 0.02 0.01 0.01 0.01 0.00 5 6 0.00 -0.00 -0.00 -0.05 0.02 0.01 -0.01 0.01 0.00 6 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 -0.00 -0.01 -0.00 8 6 0.00 -0.01 -0.01 0.03 -0.03 -0.01 0.01 -0.01 -0.00 9 1 0.03 -0.03 0.03 0.34 -0.20 -0.05 0.10 -0.06 -0.02 10 1 0.01 0.00 -0.00 -0.38 -0.22 -0.06 -0.09 -0.06 -0.01 11 6 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 12 8 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 15 1 -0.00 -0.00 0.00 0.03 0.05 0.01 0.02 0.04 0.01 16 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.00 0.01 17 1 -0.01 0.00 -0.00 -0.45 0.24 0.06 -0.11 0.07 0.02 18 1 -0.03 -0.03 0.02 0.46 0.24 0.07 0.13 0.07 0.03 19 6 -0.08 -0.02 0.01 -0.02 0.01 -0.00 0.03 -0.03 0.01 20 6 0.00 0.03 -0.01 -0.02 0.00 -0.00 -0.05 0.00 -0.00 21 6 0.08 -0.02 0.01 -0.02 -0.01 0.00 0.03 0.03 -0.01 22 6 -0.08 -0.03 0.01 0.02 -0.00 0.00 -0.03 0.03 -0.01 23 1 -0.42 0.15 -0.08 0.13 -0.07 0.02 -0.37 0.21 -0.10 24 1 0.47 0.18 -0.07 -0.12 -0.05 0.02 0.45 0.24 -0.10 25 6 -0.00 -0.04 0.01 0.01 -0.00 0.00 0.02 -0.00 0.00 26 1 -0.11 0.02 -0.03 0.01 -0.00 -0.00 0.04 -0.01 0.01 27 1 -0.00 0.06 -0.02 0.01 0.00 0.00 0.02 -0.00 0.00 28 1 0.11 0.03 0.01 0.01 -0.00 -0.00 0.04 0.01 -0.00 29 1 -0.47 0.19 -0.07 -0.12 0.06 -0.02 0.44 -0.25 0.10 30 1 0.42 0.14 -0.08 0.13 0.06 -0.02 -0.37 -0.20 0.10 49 50 51 A A A Frequencies -- 1232.1635 1277.4124 1290.9793 Red. masses -- 3.2149 3.7191 4.1771 Frc consts -- 2.8757 3.5756 4.1017 IR Inten -- 0.4320 265.6703 10.9301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.03 -0.02 -0.02 0.01 -0.08 -0.09 0.04 2 6 -0.01 -0.00 0.00 -0.04 0.03 -0.02 0.06 0.25 -0.12 3 6 0.04 -0.00 -0.00 0.03 0.04 0.01 -0.04 0.23 0.08 4 6 0.02 0.01 0.00 0.07 -0.07 -0.02 -0.08 -0.08 -0.02 5 6 -0.02 -0.01 -0.00 -0.05 -0.00 -0.00 0.08 -0.05 -0.01 6 6 0.01 -0.00 -0.00 -0.28 0.07 0.02 0.04 0.09 0.02 7 6 -0.01 0.01 0.00 -0.08 -0.04 -0.01 -0.05 -0.06 -0.02 8 6 0.01 -0.01 -0.00 0.09 0.03 0.01 0.04 -0.08 -0.03 9 1 0.03 -0.01 -0.02 0.39 -0.14 -0.05 0.31 -0.24 -0.06 10 1 -0.13 -0.05 -0.01 -0.07 -0.03 -0.00 0.15 0.04 0.02 11 6 -0.01 -0.01 -0.00 0.30 0.13 0.03 -0.06 -0.03 -0.01 12 8 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.02 -0.00 -0.00 13 6 0.01 0.00 0.00 -0.11 0.01 0.00 0.01 -0.00 -0.00 14 1 -0.01 0.01 -0.00 0.09 -0.18 0.11 0.00 0.04 -0.02 15 1 0.01 0.02 0.00 -0.22 -0.46 -0.12 0.03 0.09 0.02 16 1 -0.01 0.00 0.01 0.09 -0.11 -0.18 0.00 0.03 0.04 17 1 -0.14 0.06 0.01 0.22 -0.16 -0.04 -0.11 0.05 0.02 18 1 0.07 0.03 0.03 0.31 0.04 0.02 -0.32 -0.21 -0.06 19 6 0.08 -0.00 0.00 0.02 -0.00 0.00 0.08 -0.09 0.04 20 6 0.36 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.14 -0.06 21 6 0.08 0.00 -0.00 0.00 -0.02 0.01 -0.10 -0.06 0.03 22 6 -0.11 -0.06 0.03 -0.01 -0.00 0.00 0.10 -0.10 0.05 23 1 -0.46 0.11 -0.06 0.04 -0.04 0.00 0.23 -0.18 0.08 24 1 -0.18 -0.15 0.06 0.09 0.03 -0.01 0.07 0.01 -0.01 25 6 -0.14 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.02 26 1 -0.26 0.04 -0.01 -0.02 0.00 -0.00 -0.12 0.03 -0.05 27 1 -0.20 -0.00 -0.02 -0.00 0.01 -0.00 -0.01 0.11 -0.05 28 1 -0.27 -0.04 0.02 0.01 0.01 0.00 0.12 0.04 0.01 29 1 -0.17 0.14 -0.07 0.07 -0.02 0.01 -0.20 0.05 -0.03 30 1 -0.46 -0.10 0.06 -0.05 -0.02 0.03 -0.33 -0.22 0.10 52 53 54 A A A Frequencies -- 1304.3645 1320.9662 1341.4289 Red. masses -- 3.3288 7.2648 1.4422 Frc consts -- 3.3368 7.4689 1.5290 IR Inten -- 0.1040 7.3565 7.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.02 0.15 0.09 -0.04 -0.02 -0.01 0.01 2 6 0.28 -0.06 0.02 -0.04 -0.17 0.05 0.01 0.04 -0.01 3 6 -0.28 0.00 -0.00 0.05 0.29 0.06 -0.01 -0.06 -0.01 4 6 -0.06 -0.03 -0.00 -0.15 -0.13 -0.03 -0.04 -0.02 -0.01 5 6 0.07 0.06 0.02 0.14 -0.13 -0.03 -0.02 -0.01 -0.00 6 6 -0.03 0.00 0.00 0.02 0.27 0.07 0.01 0.14 0.04 7 6 0.04 -0.07 -0.02 -0.16 -0.09 -0.02 0.03 -0.00 -0.00 8 6 -0.05 0.03 0.01 0.16 -0.14 -0.03 0.03 -0.03 -0.01 9 1 0.27 -0.16 -0.03 -0.14 0.04 -0.00 -0.44 0.23 0.07 10 1 0.30 0.07 0.02 -0.05 -0.03 -0.00 -0.39 -0.23 -0.06 11 6 0.02 0.01 0.00 -0.06 -0.03 -0.01 -0.03 -0.01 -0.00 12 8 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 0.02 -0.01 -0.00 13 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 14 1 0.01 -0.02 0.01 0.04 0.07 -0.02 0.06 0.07 -0.01 15 1 -0.01 -0.02 -0.00 0.03 0.11 0.03 0.02 0.12 0.03 16 1 0.01 -0.01 -0.02 0.04 0.05 0.05 0.06 0.05 0.04 17 1 0.28 -0.05 -0.01 -0.09 -0.01 0.01 0.44 -0.26 -0.07 18 1 0.29 0.17 0.03 0.02 -0.04 -0.02 0.39 0.20 0.06 19 6 -0.08 -0.04 0.02 -0.13 0.10 -0.04 0.02 -0.02 0.01 20 6 0.02 -0.04 0.01 -0.01 -0.25 0.11 0.00 0.04 -0.02 21 6 -0.03 0.07 -0.03 0.15 0.08 -0.04 -0.03 -0.02 0.01 22 6 0.03 -0.01 -0.00 -0.16 0.10 -0.04 0.02 -0.02 0.01 23 1 -0.29 0.18 -0.07 0.34 -0.17 0.06 -0.05 0.02 -0.01 24 1 -0.33 -0.07 0.03 0.10 0.06 -0.02 0.01 0.00 -0.00 25 6 0.00 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.01 0.00 26 1 0.00 0.01 0.00 0.17 -0.03 0.09 -0.02 0.00 -0.02 27 1 -0.03 -0.03 0.00 0.01 -0.20 0.08 -0.00 0.03 -0.01 28 1 -0.05 -0.03 -0.00 -0.17 -0.08 -0.04 0.03 0.01 0.01 29 1 -0.27 0.06 -0.02 -0.01 0.04 -0.01 -0.03 0.01 -0.00 30 1 -0.24 -0.12 0.04 -0.25 -0.12 0.04 0.03 0.01 -0.01 55 56 57 A A A Frequencies -- 1348.5900 1386.9013 1416.2539 Red. masses -- 1.4499 1.3260 1.2425 Frc consts -- 1.5536 1.5027 1.4683 IR Inten -- 1.1890 48.8670 0.0743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.08 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.01 0.06 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.02 -0.02 -0.00 0.03 0.00 0.00 0.00 -0.00 -0.00 5 6 0.04 -0.03 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.04 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 7 6 -0.04 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 6 0.03 -0.02 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 9 1 0.02 -0.01 -0.00 0.11 -0.06 -0.02 0.00 -0.00 -0.00 10 1 0.07 0.04 0.01 0.04 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.00 -0.00 0.05 0.02 0.01 0.00 0.00 0.00 12 8 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.08 -0.12 -0.03 -0.00 -0.00 -0.00 14 1 0.00 0.01 -0.00 0.35 0.46 -0.13 0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.07 0.47 0.12 -0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.35 0.34 0.34 0.00 0.00 0.00 17 1 -0.09 0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.02 -0.01 -0.00 -0.06 -0.05 -0.01 0.00 0.00 0.00 19 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.10 -0.05 0.00 -0.00 0.00 0.02 0.00 0.00 21 6 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 22 6 0.04 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.41 0.22 -0.10 0.00 -0.00 0.00 -0.01 0.00 0.00 24 1 -0.41 -0.21 0.10 -0.01 -0.01 0.00 -0.02 -0.01 0.00 25 6 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.14 0.01 0.01 26 1 -0.07 0.01 -0.06 -0.00 0.00 0.00 0.48 -0.22 -0.15 27 1 -0.00 0.11 -0.04 -0.00 -0.00 0.00 0.57 0.09 0.22 28 1 0.07 0.04 0.03 -0.00 -0.00 0.00 0.48 0.05 -0.25 29 1 0.41 -0.22 0.09 0.02 -0.01 0.00 -0.02 0.00 -0.00 30 1 0.43 0.22 -0.10 0.00 -0.00 0.00 -0.02 -0.00 0.00 58 59 60 A A A Frequencies -- 1428.3151 1449.4097 1470.5444 Red. masses -- 2.5799 2.5680 1.0587 Frc consts -- 3.1010 3.1786 1.3489 IR Inten -- 17.4784 12.6765 13.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.01 -0.11 0.01 -0.00 0.00 0.00 -0.00 2 6 0.00 0.05 -0.03 0.00 -0.10 0.03 0.00 0.00 -0.00 3 6 -0.01 0.06 0.03 -0.01 0.11 0.01 -0.00 -0.00 -0.00 4 6 0.12 -0.01 -0.00 0.12 -0.01 -0.00 0.00 0.00 0.00 5 6 -0.13 0.00 -0.00 -0.10 -0.03 -0.01 0.00 -0.00 -0.00 6 6 0.01 0.05 0.01 0.01 0.11 0.03 -0.01 0.01 0.00 7 6 0.14 0.01 0.00 0.10 -0.03 -0.01 0.00 -0.00 -0.00 8 6 -0.12 -0.02 -0.01 -0.11 -0.02 -0.00 0.00 0.00 0.00 9 1 0.15 -0.19 -0.04 0.21 -0.21 -0.06 -0.00 0.00 0.00 10 1 -0.25 -0.22 -0.06 -0.15 -0.18 -0.05 -0.01 -0.01 -0.00 11 6 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 0.01 0.02 0.01 12 8 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.02 -0.01 13 6 0.01 0.02 0.00 0.01 0.01 0.00 0.05 -0.01 -0.00 14 1 -0.04 -0.07 0.02 -0.03 -0.04 0.01 -0.36 0.45 -0.26 15 1 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 -0.06 -0.43 -0.11 16 1 -0.04 -0.05 -0.06 -0.03 -0.03 -0.03 -0.36 0.27 0.44 17 1 0.26 -0.22 -0.06 0.15 -0.18 -0.05 0.03 -0.01 -0.00 18 1 -0.23 -0.21 -0.05 -0.27 -0.23 -0.06 -0.01 -0.00 -0.00 19 6 -0.13 0.01 -0.00 0.09 0.03 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.05 -0.02 -0.00 -0.10 0.04 -0.00 0.00 -0.00 21 6 0.13 0.01 -0.00 -0.09 0.03 -0.01 0.00 0.00 -0.00 22 6 -0.11 -0.02 0.01 0.11 0.01 -0.00 -0.00 -0.00 0.00 23 1 0.15 -0.17 0.07 -0.24 0.20 -0.09 -0.00 -0.00 0.00 24 1 -0.30 -0.22 0.10 0.15 0.16 -0.08 -0.00 -0.00 0.00 25 6 0.00 -0.03 0.01 -0.00 0.05 -0.02 0.00 -0.00 0.00 26 1 -0.01 -0.01 -0.10 -0.04 0.03 0.19 0.00 -0.00 -0.00 27 1 -0.00 0.16 -0.06 -0.00 -0.32 0.13 0.00 0.01 -0.00 28 1 -0.00 0.05 0.07 0.05 -0.10 -0.15 -0.00 0.00 0.00 29 1 0.28 -0.22 0.09 -0.16 0.17 -0.07 -0.00 -0.00 0.00 30 1 -0.17 -0.17 0.07 0.24 0.19 -0.09 -0.01 -0.00 0.00 61 62 63 A A A Frequencies -- 1480.1124 1489.7356 1493.0728 Red. masses -- 1.0471 1.0507 1.1355 Frc consts -- 1.3515 1.3738 1.4915 IR Inten -- 10.5726 6.7477 9.2118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 2 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.05 0.02 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.01 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 11 6 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.01 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.48 0.03 0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 15 1 -0.00 -0.18 0.70 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.48 -0.06 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 17 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 18 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.03 -0.01 19 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.01 0.00 20 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 -0.02 0.01 21 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.01 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.01 24 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.11 0.07 -0.02 25 6 -0.00 0.00 -0.00 -0.02 -0.02 -0.05 0.00 -0.04 0.02 26 1 -0.00 0.00 0.00 0.30 -0.22 0.52 0.26 -0.07 -0.45 27 1 0.00 -0.00 0.00 -0.30 0.04 -0.15 0.05 0.63 -0.23 28 1 0.00 -0.00 -0.00 0.22 0.56 0.32 -0.35 0.11 0.29 29 1 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.10 0.06 -0.03 30 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.01 64 65 66 A A A Frequencies -- 1533.3547 1555.2662 1584.6422 Red. masses -- 2.2411 2.6322 5.1898 Frc consts -- 3.1045 3.7513 7.6782 IR Inten -- 5.7432 17.8166 12.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.02 -0.08 -0.08 0.04 0.07 0.09 -0.04 2 6 0.06 0.00 -0.00 0.17 -0.00 -0.00 0.02 -0.11 0.06 3 6 0.10 -0.02 -0.00 -0.12 0.02 0.00 -0.04 -0.21 -0.06 4 6 -0.07 -0.07 -0.02 0.03 0.04 0.01 0.11 0.17 0.04 5 6 -0.07 0.07 0.02 0.06 -0.04 -0.01 0.08 -0.18 -0.05 6 6 0.12 0.02 0.01 -0.09 -0.02 -0.01 -0.01 0.27 0.07 7 6 -0.08 -0.09 -0.02 0.07 0.06 0.02 -0.07 -0.15 -0.04 8 6 -0.08 0.09 0.02 0.04 -0.06 -0.02 -0.05 0.13 0.03 9 1 0.38 -0.16 -0.04 -0.25 0.09 0.04 0.21 -0.01 -0.02 10 1 0.35 0.14 0.04 -0.24 -0.10 -0.03 0.19 -0.01 0.00 11 6 -0.04 0.00 0.00 0.03 -0.00 -0.00 -0.04 0.03 0.01 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.01 13 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.03 -0.00 -0.01 0.01 0.01 0.00 0.02 -0.05 0.03 15 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 16 1 -0.03 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.05 17 1 0.36 -0.16 -0.04 -0.22 0.11 0.03 -0.34 0.04 0.01 18 1 0.34 0.14 0.04 -0.21 -0.08 -0.04 -0.38 -0.08 -0.04 19 6 -0.04 0.05 -0.02 -0.08 0.08 -0.03 0.03 -0.10 0.04 20 6 0.08 0.00 -0.00 0.13 -0.01 0.00 0.01 0.19 -0.08 21 6 -0.04 -0.05 0.02 -0.08 -0.07 0.03 -0.04 -0.11 0.05 22 6 -0.07 0.05 -0.02 -0.07 0.07 -0.03 -0.08 0.09 -0.04 23 1 0.26 -0.11 0.04 0.35 -0.13 0.07 0.25 -0.06 0.05 24 1 0.24 0.08 -0.04 0.34 0.13 -0.06 0.17 -0.02 0.00 25 6 -0.02 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 0.01 26 1 -0.03 0.00 0.01 -0.02 -0.00 0.01 -0.17 0.04 0.09 27 1 -0.02 -0.01 -0.00 -0.04 0.01 -0.01 -0.01 -0.14 0.05 28 1 -0.01 0.00 0.00 -0.04 0.01 0.01 0.17 -0.03 -0.09 29 1 0.24 -0.09 0.04 0.35 -0.14 0.05 -0.14 -0.02 0.01 30 1 0.25 0.10 -0.04 0.38 0.14 -0.08 -0.21 -0.04 0.04 67 68 69 A A A Frequencies -- 1607.2280 1638.7177 1651.0821 Red. masses -- 6.0327 5.4483 5.6341 Frc consts -- 9.1816 8.6203 9.0492 IR Inten -- 6.0457 158.5002 1.4997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.16 0.07 -0.08 -0.01 0.01 -0.26 -0.06 0.03 2 6 0.01 0.27 -0.10 0.09 -0.01 0.00 0.17 -0.00 -0.00 3 6 -0.02 -0.21 -0.04 -0.19 0.01 0.00 0.04 -0.00 -0.00 4 6 0.05 0.12 0.03 0.25 0.05 0.02 -0.09 -0.02 -0.00 5 6 0.07 -0.12 -0.03 -0.26 0.08 0.02 0.09 -0.03 -0.01 6 6 -0.00 0.17 0.04 0.16 -0.03 -0.01 -0.06 0.01 0.00 7 6 -0.07 -0.10 -0.03 -0.26 -0.04 -0.01 0.10 0.02 0.00 8 6 -0.01 0.10 0.02 0.27 -0.07 -0.02 -0.10 0.03 0.01 9 1 0.11 0.04 0.03 -0.30 0.25 0.08 0.09 -0.08 -0.02 10 1 0.16 0.02 0.01 0.24 0.24 0.07 -0.08 -0.08 -0.02 11 6 -0.03 0.02 0.01 -0.04 0.06 0.02 0.02 -0.02 -0.01 12 8 0.02 -0.03 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 13 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 14 1 0.01 -0.03 0.02 -0.01 -0.03 0.00 0.00 0.01 -0.00 15 1 0.00 0.02 0.01 0.01 0.04 0.01 -0.00 -0.01 -0.00 16 1 0.02 -0.02 -0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 17 1 -0.23 0.04 0.01 0.29 -0.22 -0.06 -0.09 0.08 0.02 18 1 -0.19 0.00 0.01 -0.25 -0.22 -0.07 0.08 0.07 0.01 19 6 -0.08 0.16 -0.07 0.08 -0.02 0.01 0.27 -0.07 0.03 20 6 -0.00 -0.26 0.11 -0.06 0.00 -0.00 -0.21 0.00 0.00 21 6 0.08 0.16 -0.07 0.08 0.02 -0.01 0.27 0.07 -0.03 22 6 0.07 -0.16 0.07 -0.08 0.02 -0.01 -0.26 0.06 -0.03 23 1 -0.26 0.01 0.01 0.09 -0.07 0.04 0.25 -0.21 0.10 24 1 -0.27 -0.01 0.01 -0.10 -0.07 0.03 -0.29 -0.22 0.10 25 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.03 0.00 0.00 26 1 0.19 -0.05 -0.10 0.00 0.01 -0.02 0.02 0.01 -0.04 27 1 0.01 0.15 -0.06 0.01 0.00 0.00 0.05 0.01 0.01 28 1 -0.20 0.03 0.10 0.00 -0.01 -0.01 0.01 -0.03 -0.02 29 1 0.27 -0.01 0.01 -0.10 0.08 -0.03 -0.29 0.23 -0.10 30 1 0.27 0.01 0.00 0.09 0.07 -0.04 0.26 0.21 -0.09 70 71 72 A A A Frequencies -- 1734.0780 3020.5528 3032.5579 Red. masses -- 10.4863 1.0413 1.0375 Frc consts -- 18.5785 5.5973 5.6213 IR Inten -- 249.6017 34.0008 3.0392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.11 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.06 0.07 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.31 0.63 0.16 -0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.22 -0.40 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.01 -0.04 -0.01 0.00 -0.00 -0.00 -0.01 -0.05 -0.01 14 1 0.01 -0.21 0.06 -0.00 0.00 0.00 -0.14 0.20 0.60 15 1 0.07 0.28 0.07 0.00 0.00 0.00 0.37 -0.09 -0.02 16 1 0.01 -0.15 -0.15 -0.00 0.00 -0.00 -0.14 0.47 -0.43 17 1 -0.05 0.08 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 18 1 0.07 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.05 -0.01 -0.03 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 -0.15 -0.39 -0.06 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.25 0.28 0.71 0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.14 0.24 -0.31 0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 30 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3072.6740 3087.4823 3099.3353 Red. masses -- 1.0935 1.0991 1.1023 Frc consts -- 6.0829 6.1733 6.2388 IR Inten -- 17.9036 7.1657 14.1477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 0.02 -0.09 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.16 0.24 0.64 0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.16 -0.53 0.44 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.02 0.01 25 6 -0.02 -0.03 -0.08 0.00 -0.00 0.00 0.00 -0.08 0.04 26 1 0.23 0.55 0.06 0.00 0.00 0.00 0.26 0.62 0.09 27 1 -0.20 0.20 0.51 -0.00 0.00 0.00 0.01 -0.03 -0.01 28 1 0.20 -0.34 0.38 -0.00 0.00 -0.00 -0.26 0.42 -0.53 29 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3139.3491 3154.6576 3154.8605 Red. masses -- 1.1011 1.0876 1.0878 Frc consts -- 6.3937 6.3774 6.3794 IR Inten -- 14.9425 9.6950 23.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -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 -0.00 0.02 0.03 0.01 0.03 0.05 0.01 10 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.08 0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.04 -0.08 -0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.90 -0.20 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.04 -0.19 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 18 1 0.00 -0.01 -0.00 -0.03 0.05 0.01 0.02 -0.03 -0.01 19 6 -0.00 -0.00 0.00 -0.02 -0.03 0.01 -0.03 -0.05 0.02 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.03 -0.05 0.02 -0.02 0.03 -0.01 22 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 23 1 0.00 0.00 -0.00 -0.17 -0.28 0.13 0.12 0.19 -0.09 24 1 0.00 -0.00 0.00 -0.37 0.62 -0.28 0.21 -0.36 0.16 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 0.02 0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.01 -0.00 0.01 29 1 0.00 0.00 -0.00 0.24 0.37 -0.17 0.38 0.61 -0.27 30 1 0.00 -0.00 0.00 0.09 -0.15 0.07 0.17 -0.29 0.13 79 80 81 A A A Frequencies -- 3171.3316 3172.4774 3177.2890 Red. masses -- 1.0888 1.0898 1.0906 Frc consts -- 6.4520 6.4624 6.4869 IR Inten -- 5.6418 4.0174 13.0114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.02 0.03 -0.01 0.01 -0.02 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 0.03 -0.06 -0.02 -0.00 0.01 0.00 0.01 -0.02 -0.01 5 6 0.02 0.03 0.01 -0.00 -0.01 -0.00 0.01 0.02 0.01 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 -0.01 0.02 0.01 -0.00 0.01 0.00 8 6 -0.00 -0.01 -0.00 -0.03 -0.06 -0.02 -0.01 -0.02 -0.01 9 1 0.04 0.07 0.02 0.41 0.67 0.19 0.14 0.23 0.07 10 1 0.00 -0.00 -0.00 0.13 -0.23 -0.06 0.05 -0.08 -0.02 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 15 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 16 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.21 -0.35 -0.10 0.06 0.10 0.03 -0.13 -0.22 -0.06 18 1 -0.37 0.65 0.19 0.06 -0.11 -0.03 -0.15 0.27 0.08 19 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.02 0.01 22 6 0.02 0.03 -0.01 0.00 0.00 -0.00 -0.03 -0.05 0.02 23 1 -0.18 -0.29 0.14 -0.03 -0.04 0.02 0.37 0.58 -0.27 24 1 0.11 -0.19 0.08 0.00 -0.00 0.00 -0.15 0.24 -0.11 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.02 -0.04 0.02 -0.12 -0.19 0.09 0.04 0.06 -0.03 30 1 0.06 -0.10 0.04 0.20 -0.33 0.15 -0.14 0.23 -0.10 82 83 84 A A A Frequencies -- 3179.1170 3190.4992 3196.4716 Red. masses -- 1.0920 1.0927 1.0927 Frc consts -- 6.5028 6.5532 6.5781 IR Inten -- 3.6168 9.3567 2.3440 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.02 -0.04 -0.01 -0.00 0.01 0.00 5 6 -0.00 -0.01 -0.00 -0.04 -0.06 -0.02 0.00 0.01 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.04 -0.07 -0.02 8 6 -0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.01 9 1 0.19 0.31 0.09 -0.00 -0.00 -0.00 0.17 0.27 0.08 10 1 0.09 -0.15 -0.04 -0.06 0.10 0.03 -0.46 0.78 0.21 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 17 1 0.06 0.10 0.03 0.42 0.71 0.19 -0.04 -0.06 -0.02 18 1 0.03 -0.05 -0.01 -0.25 0.43 0.12 0.03 -0.06 -0.02 19 6 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 23 1 -0.17 -0.27 0.13 0.05 0.07 -0.03 -0.01 -0.01 0.01 24 1 0.09 -0.14 0.06 -0.01 0.02 -0.01 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 0.16 0.25 -0.11 -0.00 -0.01 0.00 0.01 0.01 -0.00 30 1 -0.36 0.60 -0.27 0.01 -0.01 0.00 -0.02 0.04 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 210.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 807.834892 8934.982983 9560.609057 X 0.999958 0.008946 0.001984 Y -0.008938 0.999951 -0.004247 Z -0.002022 0.004229 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10722 0.00969 0.00906 Rotational constants (GHZ): 2.23405 0.20199 0.18877 Zero-point vibrational energy 642825.6 (Joules/Mol) 153.63900 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.64 62.22 66.04 104.46 106.88 (Kelvin) 189.23 212.62 273.18 329.10 339.04 449.32 509.04 574.28 599.14 605.72 609.03 685.38 734.79 789.43 836.63 872.97 926.60 932.00 951.16 1053.12 1090.62 1104.81 1183.02 1191.58 1220.74 1224.81 1257.10 1378.12 1390.69 1404.59 1406.69 1441.35 1451.19 1476.69 1492.07 1506.08 1508.00 1530.95 1573.78 1641.24 1646.42 1737.66 1745.97 1772.81 1837.91 1857.43 1876.69 1900.58 1930.02 1940.32 1995.44 2037.67 2055.03 2085.38 2115.79 2129.55 2143.40 2148.20 2206.16 2237.68 2279.95 2312.44 2357.75 2375.54 2494.95 4345.90 4363.17 4420.89 4442.20 4459.25 4516.82 4538.85 4539.14 4562.84 4564.49 4571.41 4574.04 4590.42 4599.01 Zero-point correction= 0.244839 (Hartree/Particle) Thermal correction to Energy= 0.259330 Thermal correction to Enthalpy= 0.260274 Thermal correction to Gibbs Free Energy= 0.201387 Sum of electronic and zero-point Energies= -655.214282 Sum of electronic and thermal Energies= -655.199792 Sum of electronic and thermal Enthalpies= -655.198848 Sum of electronic and thermal Free Energies= -655.257735 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.732 55.035 123.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.931 Rotational 0.889 2.981 32.601 Vibrational 160.954 49.073 49.406 Vibration 1 0.593 1.985 6.324 Vibration 2 0.595 1.980 5.105 Vibration 3 0.595 1.979 4.987 Vibration 4 0.599 1.967 4.081 Vibration 5 0.599 1.966 4.036 Vibration 6 0.612 1.922 2.924 Vibration 7 0.617 1.905 2.701 Vibration 8 0.633 1.854 2.229 Vibration 9 0.651 1.797 1.889 Vibration 10 0.655 1.786 1.836 Vibration 11 0.701 1.650 1.350 Vibration 12 0.730 1.567 1.149 Vibration 13 0.765 1.472 0.966 Vibration 14 0.780 1.435 0.904 Vibration 15 0.784 1.425 0.889 Vibration 16 0.785 1.420 0.881 Vibration 17 0.833 1.302 0.720 Vibration 18 0.866 1.226 0.632 Vibration 19 0.904 1.143 0.547 Vibration 20 0.938 1.071 0.483 Vibration 21 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.233693D-92 -92.631355 -213.291577 Total V=0 0.970102D+20 19.986818 46.021348 Vib (Bot) 0.656510-107 -107.182758 -246.797422 Vib (Bot) 1 0.885766D+01 0.947319 2.181283 Vib (Bot) 2 0.478349D+01 0.679745 1.565171 Vib (Bot) 3 0.450544D+01 0.653737 1.505285 Vib (Bot) 4 0.283953D+01 0.453246 1.043638 Vib (Bot) 5 0.277462D+01 0.443204 1.020516 Vib (Bot) 6 0.154945D+01 0.190177 0.437900 Vib (Bot) 7 0.137297D+01 0.137659 0.316973 Vib (Bot) 8 0.105416D+01 0.022907 0.052745 Vib (Bot) 9 0.861560D+00 -0.064715 -0.149011 Vib (Bot) 10 0.833742D+00 -0.078968 -0.181832 Vib (Bot) 11 0.604696D+00 -0.218463 -0.503029 Vib (Bot) 12 0.520189D+00 -0.283838 -0.653562 Vib (Bot) 13 0.446826D+00 -0.349862 -0.805586 Vib (Bot) 14 0.422808D+00 -0.373857 -0.860838 Vib (Bot) 15 0.416760D+00 -0.380114 -0.875246 Vib (Bot) 16 0.413769D+00 -0.383242 -0.882447 Vib (Bot) 17 0.352180D+00 -0.453235 -1.043613 Vib (Bot) 18 0.318748D+00 -0.496552 -1.143354 Vib (Bot) 19 0.286378D+00 -0.543061 -1.250444 Vib (Bot) 20 0.261665D+00 -0.582254 -1.340690 Vib (Bot) 21 0.244393D+00 -0.611912 -1.408979 Vib (V=0) 0.272530D+06 5.435414 12.515504 Vib (V=0) 1 0.937176D+01 0.971821 2.237701 Vib (V=0) 2 0.530955D+01 0.725058 1.669508 Vib (V=0) 3 0.503310D+01 0.701835 1.616035 Vib (V=0) 4 0.338321D+01 0.529329 1.218826 Vib (V=0) 5 0.331932D+01 0.521049 1.199759 Vib (V=0) 6 0.212813D+01 0.327997 0.755242 Vib (V=0) 7 0.196118D+01 0.292516 0.673544 Vib (V=0) 8 0.166673D+01 0.221865 0.510863 Vib (V=0) 9 0.149613D+01 0.174971 0.402885 Vib (V=0) 10 0.147218D+01 0.167960 0.386741 Vib (V=0) 11 0.128464D+01 0.108781 0.250477 Vib (V=0) 12 0.122152D+01 0.086902 0.200099 Vib (V=0) 13 0.117056D+01 0.068394 0.157484 Vib (V=0) 14 0.115480D+01 0.062508 0.143929 Vib (V=0) 15 0.115091D+01 0.061043 0.140556 Vib (V=0) 16 0.114900D+01 0.060321 0.138895 Vib (V=0) 17 0.111158D+01 0.045941 0.105783 Vib (V=0) 18 0.109296D+01 0.038604 0.088889 Vib (V=0) 19 0.107620D+01 0.031895 0.073441 Vib (V=0) 20 0.106433D+01 0.027076 0.062346 Vib (V=0) 21 0.105653D+01 0.023883 0.054992 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119703D+09 8.078107 18.600528 Rotational 0.297370D+07 6.473297 14.905316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001159 0.000000823 -0.000000782 2 6 -0.000003950 0.000000858 -0.000009313 3 6 0.000004018 0.000003861 0.000011155 4 6 0.000000170 0.000001465 0.000001437 5 6 0.000000178 0.000001940 0.000001598 6 6 -0.000006031 -0.000001223 -0.000001525 7 6 0.000001785 -0.000000144 -0.000000311 8 6 -0.000001343 -0.000001266 -0.000004019 9 1 0.000000880 -0.000002834 -0.000000894 10 1 0.000000636 -0.000001987 -0.000000097 11 6 0.000003160 0.000000015 0.000001055 12 8 0.000001468 -0.000000958 -0.000000954 13 6 -0.000001945 0.000005060 0.000001663 14 1 0.000000034 -0.000000450 -0.000001289 15 1 -0.000000115 0.000000444 -0.000000015 16 1 0.000000127 -0.000001006 0.000000156 17 1 0.000001398 -0.000000068 -0.000000192 18 1 0.000001657 -0.000001123 -0.000001285 19 6 0.000001882 -0.000000375 -0.000000629 20 6 0.000002038 0.000001573 0.000003878 21 6 -0.000001263 0.000000928 -0.000000227 22 6 -0.000000080 -0.000000777 0.000002909 23 1 0.000000619 0.000000315 -0.000001588 24 1 -0.000000407 0.000000791 -0.000000884 25 6 -0.000001694 -0.000001256 -0.000001293 26 1 0.000000379 -0.000000450 0.000000222 27 1 -0.000000786 -0.000000072 0.000000518 28 1 0.000000339 0.000000506 -0.000000076 29 1 -0.000001375 -0.000001800 0.000000098 30 1 -0.000000624 -0.000002791 0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011155 RMS 0.000002286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008464 RMS 0.000001272 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 --- 0.00004 0.00128 0.00410 0.00622 0.01448 Eigenvalues --- 0.01529 0.01639 0.01715 0.01716 0.01761 Eigenvalues --- 0.02036 0.02140 0.02205 0.02300 0.02334 Eigenvalues --- 0.02375 0.02531 0.02561 0.02671 0.02715 Eigenvalues --- 0.02738 0.02757 0.03512 0.05502 0.05545 Eigenvalues --- 0.05664 0.05856 0.11195 0.11442 0.11577 Eigenvalues --- 0.11757 0.11915 0.12009 0.12105 0.12125 Eigenvalues --- 0.12733 0.12921 0.13056 0.13064 0.14006 Eigenvalues --- 0.14515 0.17555 0.18243 0.19109 0.19201 Eigenvalues --- 0.19452 0.19615 0.19640 0.20018 0.20252 Eigenvalues --- 0.21436 0.22247 0.25190 0.28329 0.29308 Eigenvalues --- 0.30197 0.31217 0.32245 0.32767 0.33148 Eigenvalues --- 0.33225 0.33463 0.34247 0.34339 0.34882 Eigenvalues --- 0.35079 0.35416 0.35503 0.35663 0.35787 Eigenvalues --- 0.36118 0.36304 0.36630 0.40647 0.40846 Eigenvalues --- 0.41189 0.42527 0.44745 0.45142 0.45327 Eigenvalues --- 0.45816 0.50027 0.50313 0.80448 Angle between quadratic step and forces= 84.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044630 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64523 -0.00000 0.00000 -0.00001 -0.00001 2.64521 R2 2.62319 -0.00000 0.00000 0.00001 0.00001 2.62321 R3 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R4 2.79823 0.00001 0.00000 0.00003 0.00003 2.79826 R5 2.64476 0.00000 0.00000 0.00002 0.00002 2.64478 R6 2.64598 0.00000 0.00000 -0.00000 -0.00000 2.64598 R7 2.65213 -0.00000 0.00000 -0.00000 -0.00000 2.65213 R8 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R9 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R10 2.64163 -0.00000 0.00000 -0.00001 -0.00001 2.64162 R11 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R12 2.64416 -0.00000 0.00000 -0.00000 -0.00000 2.64416 R13 2.82624 0.00000 0.00000 0.00001 0.00001 2.82626 R14 2.61432 0.00000 0.00000 0.00000 0.00000 2.61433 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R17 2.29921 0.00000 0.00000 -0.00000 -0.00000 2.29921 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.06568 0.00000 0.00000 0.00001 0.00001 2.06569 R20 2.05563 -0.00000 0.00000 -0.00000 -0.00000 2.05563 R21 2.06566 -0.00000 0.00000 -0.00001 -0.00001 2.06565 R22 2.63839 0.00000 0.00000 -0.00001 -0.00001 2.63837 R23 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R24 2.63789 -0.00000 0.00000 0.00001 0.00001 2.63790 R25 2.84805 0.00000 0.00000 0.00001 0.00001 2.84805 R26 2.62377 0.00000 0.00000 -0.00001 -0.00001 2.62376 R27 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R28 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R29 2.06289 -0.00000 0.00000 -0.00001 -0.00001 2.06288 R30 2.06875 0.00000 0.00000 0.00000 0.00000 2.06876 R31 2.06257 -0.00000 0.00000 0.00001 0.00001 2.06258 A1 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A2 2.08801 -0.00000 0.00000 0.00000 0.00000 2.08801 A3 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A4 2.11480 0.00000 0.00000 0.00002 0.00002 2.11482 A5 2.05266 0.00000 0.00000 0.00001 0.00001 2.05266 A6 2.11573 -0.00000 0.00000 -0.00003 -0.00003 2.11570 A7 2.11274 0.00000 0.00000 0.00001 0.00001 2.11275 A8 2.11358 -0.00000 0.00000 -0.00002 -0.00002 2.11357 A9 2.05686 0.00000 0.00000 0.00001 0.00001 2.05687 A10 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A11 2.08664 0.00000 0.00000 0.00000 0.00000 2.08664 A12 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A13 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A14 2.07406 0.00000 0.00000 0.00001 0.00001 2.07407 A15 2.10105 -0.00000 0.00000 -0.00001 -0.00001 2.10105 A16 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 A17 2.14408 -0.00000 0.00000 -0.00000 -0.00000 2.14407 A18 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A19 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A20 2.06545 -0.00000 0.00000 -0.00001 -0.00001 2.06544 A21 2.10913 0.00000 0.00000 0.00001 0.00001 2.10914 A22 2.11394 -0.00000 0.00000 -0.00000 -0.00000 2.11394 A23 2.08486 0.00000 0.00000 0.00000 0.00000 2.08487 A24 2.08406 0.00000 0.00000 0.00000 0.00000 2.08407 A25 2.10666 0.00000 0.00000 0.00001 0.00001 2.10667 A26 2.07631 -0.00000 0.00000 -0.00001 -0.00001 2.07630 A27 2.10021 0.00000 0.00000 0.00000 0.00000 2.10022 A28 1.93656 -0.00000 0.00000 -0.00009 -0.00009 1.93647 A29 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A30 1.93658 0.00000 0.00000 0.00008 0.00008 1.93667 A31 1.90929 0.00000 0.00000 -0.00003 -0.00003 1.90927 A32 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87483 A33 1.90932 -0.00000 0.00000 0.00003 0.00003 1.90935 A34 2.11687 -0.00000 0.00000 -0.00000 -0.00000 2.11687 A35 2.08114 0.00000 0.00000 0.00001 0.00001 2.08115 A36 2.08516 -0.00000 0.00000 -0.00001 -0.00001 2.08515 A37 2.05356 0.00000 0.00000 0.00001 0.00001 2.05357 A38 2.11417 -0.00000 0.00000 0.00002 0.00002 2.11418 A39 2.11530 0.00000 0.00000 -0.00002 -0.00002 2.11528 A40 2.11673 -0.00000 0.00000 -0.00001 -0.00001 2.11673 A41 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A42 2.08131 0.00000 0.00000 0.00001 0.00001 2.08132 A43 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A44 2.08790 -0.00000 0.00000 -0.00001 -0.00001 2.08790 A45 2.08151 0.00000 0.00000 0.00001 0.00001 2.08151 A46 1.94473 -0.00000 0.00000 -0.00001 -0.00001 1.94473 A47 1.93724 0.00000 0.00000 0.00001 0.00001 1.93725 A48 1.94439 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A49 1.87322 0.00000 0.00000 0.00002 0.00002 1.87324 A50 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A51 1.87396 -0.00000 0.00000 -0.00002 -0.00002 1.87394 D1 3.14075 0.00000 0.00000 0.00005 0.00005 3.14079 D2 -0.00470 0.00000 0.00000 0.00003 0.00003 -0.00467 D3 0.02357 0.00000 0.00000 0.00007 0.00007 0.02364 D4 -3.12188 0.00000 0.00000 0.00005 0.00005 -3.12183 D5 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D6 -3.13368 0.00000 0.00000 0.00001 0.00001 -3.13367 D7 3.12032 -0.00000 0.00000 -0.00002 -0.00002 3.12029 D8 -0.01641 -0.00000 0.00000 -0.00001 -0.00001 -0.01642 D9 -2.48160 0.00000 0.00000 -0.00001 -0.00001 -2.48161 D10 0.65922 -0.00000 0.00000 -0.00006 -0.00006 0.65916 D11 0.66399 0.00000 0.00000 0.00001 0.00001 0.66399 D12 -2.47838 -0.00000 0.00000 -0.00005 -0.00005 -2.47842 D13 0.00024 -0.00000 0.00000 -0.00004 -0.00004 0.00020 D14 -3.10831 -0.00000 0.00000 -0.00003 -0.00003 -3.10834 D15 3.13797 -0.00000 0.00000 -0.00006 -0.00006 3.13792 D16 0.02943 -0.00000 0.00000 -0.00005 -0.00005 0.02938 D17 3.14070 -0.00000 0.00000 0.00003 0.00003 3.14073 D18 0.02650 0.00000 0.00000 0.00008 0.00008 0.02658 D19 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D20 -3.11435 0.00000 0.00000 0.00013 0.00013 -3.11422 D21 -3.14065 -0.00000 0.00000 -0.00003 -0.00003 -3.14068 D22 0.02802 -0.00000 0.00000 -0.00004 -0.00004 0.02798 D23 0.00020 -0.00000 0.00000 -0.00008 -0.00008 0.00012 D24 -3.11432 -0.00000 0.00000 -0.00009 -0.00009 -3.11441 D25 -0.00023 -0.00000 0.00000 -0.00002 -0.00002 -0.00024 D26 -3.13172 0.00000 0.00000 0.00003 0.00003 -3.13169 D27 3.11403 -0.00000 0.00000 -0.00006 -0.00006 3.11396 D28 -0.01747 -0.00000 0.00000 -0.00002 -0.00002 -0.01749 D29 0.00054 -0.00000 0.00000 -0.00005 -0.00005 0.00049 D30 -3.14154 -0.00000 0.00000 -0.00002 -0.00002 -3.14156 D31 3.13188 -0.00000 0.00000 -0.00010 -0.00010 3.13178 D32 -0.01020 -0.00000 0.00000 -0.00007 -0.00007 -0.01027 D33 -0.00049 0.00000 0.00000 0.00005 0.00005 -0.00044 D34 3.13153 0.00000 0.00000 0.00006 0.00006 3.13159 D35 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D36 -0.00960 0.00000 0.00000 0.00003 0.00003 -0.00956 D37 -3.13954 0.00000 0.00000 -0.00006 -0.00006 -3.13960 D38 0.00199 0.00000 0.00000 -0.00001 -0.00001 0.00197 D39 0.00157 0.00000 0.00000 -0.00004 -0.00004 0.00153 D40 -3.14009 0.00000 0.00000 0.00002 0.00002 -3.14008 D41 0.00012 0.00000 0.00000 0.00001 0.00001 0.00014 D42 3.11466 0.00000 0.00000 0.00003 0.00003 3.11468 D43 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D44 -0.01713 0.00000 0.00000 0.00002 0.00002 -0.01711 D45 1.04085 0.00000 0.00000 0.00056 0.00056 1.04141 D46 3.14098 -0.00000 0.00000 0.00048 0.00048 3.14146 D47 -1.04203 0.00000 0.00000 0.00057 0.00057 -1.04146 D48 -2.10081 0.00000 0.00000 0.00062 0.00062 -2.10019 D49 -0.00068 -0.00000 0.00000 0.00053 0.00053 -0.00015 D50 2.09950 0.00000 0.00000 0.00062 0.00062 2.10012 D51 0.00311 -0.00000 0.00000 -0.00003 -0.00003 0.00308 D52 -3.11997 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D53 3.13982 -0.00000 0.00000 -0.00003 -0.00003 3.13979 D54 0.01674 -0.00000 0.00000 -0.00001 -0.00001 0.01673 D55 -0.00759 0.00000 0.00000 0.00002 0.00002 -0.00757 D56 3.12310 0.00000 0.00000 0.00002 0.00002 3.12312 D57 3.11548 -0.00000 0.00000 -0.00000 -0.00000 3.11547 D58 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03702 D59 -0.55734 -0.00000 0.00000 0.00152 0.00152 -0.55582 D60 1.52932 -0.00000 0.00000 0.00155 0.00155 1.53087 D61 -2.66649 0.00000 0.00000 0.00153 0.00153 -2.66496 D62 2.60342 -0.00000 0.00000 0.00154 0.00154 2.60497 D63 -1.59310 0.00000 0.00000 0.00157 0.00157 -1.59152 D64 0.49428 0.00000 0.00000 0.00155 0.00155 0.49583 D65 0.00603 0.00000 0.00000 0.00001 0.00001 0.00604 D66 3.11469 0.00000 0.00000 0.00001 0.00001 3.11470 D67 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D68 -0.01602 -0.00000 0.00000 0.00000 0.00000 -0.01601 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002711 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-3.145411D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4808 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4002 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4034 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4956 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2167 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3962 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5071 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3884 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0835 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.0778 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.6343 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.2733 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.17 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.6089 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.2207 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0517 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.0984 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8498 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0688 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.5556 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.3572 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7807 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8355 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3812 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.3691 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.8462 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7847 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8117 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.341 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.845 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1198 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.454 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.4082 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7031 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9632 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3337 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9518 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6909 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9629 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3929 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.42 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3977 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2878 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2412 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4704 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.6608 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1338 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1966 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2795 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4668 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2508 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.0836 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.6277 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.262 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4246 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9962 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.405 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3289 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1227 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.369 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.9543 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.2675 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 1.3543 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) -178.8675 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 0.1747 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) -179.546 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) 178.7797 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.941 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -142.1858 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 37.7671 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) 38.044 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) -142.0031 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.0114 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -178.0948 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.7895 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 1.6833 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9505 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) 1.5228 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.0039 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -178.4316 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9475 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 1.603 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0068 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -178.4426 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0138 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.4326 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 178.4169 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -1.0019 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0281 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9981 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.4379 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.5883 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0252 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.4269 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.9999 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.5479 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.886 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.1132 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0876 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.9132 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.008 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 178.4581 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.4304 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.9803 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6687 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9923 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6712 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3321 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0085 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.328 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.1764 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.7614 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.8965 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 0.9586 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4337 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 178.9415 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.5035 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.1213 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.8462 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 87.7127 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.6909 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.2536 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -91.1875 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.4089 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.346 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 178.459 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.0305 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.9175 -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 0.158832D+01 0.403710D+01 0.134663D+02 x -0.147419D+01 -0.374703D+01 -0.124987D+02 y -0.590245D+00 -0.150025D+01 -0.500431D+01 z -0.334442D-01 -0.850067D-01 -0.283552D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.195804D+03 0.290152D+02 0.322838D+02 aniso 0.182173D+03 0.269952D+02 0.300362D+02 xx 0.270888D+03 0.401415D+02 0.446634D+02 yx 0.106169D+02 0.157326D+01 0.175049D+01 yy 0.116070D+03 0.171998D+02 0.191373D+02 zx 0.682019D+02 0.101065D+02 0.112450D+02 zy -0.170202D+02 -0.252213D+01 -0.280625D+01 zz 0.200455D+03 0.297043D+02 0.330505D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00051333 -0.00055876 0.00028368 6 2.45510805 0.98130863 -0.05539668 6 4.08645124 0.67534213 -2.30821842 6 6.68264847 0.22737830 -2.06260776 6 8.21158625 -0.06140587 -4.17308141 6 7.19737480 0.08717461 -6.60772822 6 4.60401407 0.53529339 -6.86321435 6 3.08099514 0.82310677 -4.75791836 1 1.08734999 1.21578943 -5.00569246 1 3.82261108 0.66804202 -8.74902525 6 8.76338357 -0.21067818 -8.94151386 8 7.80391018 -0.06354089 -11.02577628 6 11.57416227 -0.70027850 -8.67349343 1 11.92352089 -2.44066093 -7.61705986 1 12.39615807 -0.86441180 -10.55045690 1 12.49820778 0.83918110 -7.65214438 1 10.20704666 -0.42278151 -3.90379956 1 7.50545603 0.05571075 -0.19634310 6 -1.52609487 0.28671596 2.11481061 6 -0.67187437 1.56865362 4.25677712 6 1.77177689 2.56035852 4.19711794 6 3.30891365 2.26968945 2.09072757 1 5.17811769 3.10555083 2.09274918 1 2.48003392 3.59506508 5.81887103 6 -2.31468466 1.83156415 6.56836104 1 -4.31261672 1.93442561 6.06517427 1 -2.08032665 0.21083636 7.83250693 1 -1.83582709 3.52537886 7.64348804 1 -3.41530760 -0.50907801 2.10218195 1 -0.71239180 -1.03918832 -1.61420973 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158832D+01 0.403710D+01 0.134663D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158832D+01 0.403710D+01 0.134663D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.195804D+03 0.290152D+02 0.322838D+02 aniso 0.182173D+03 0.269952D+02 0.300362D+02 xx 0.216422D+03 0.320704D+02 0.356831D+02 yx -0.563014D+01 -0.834300D+00 -0.928284D+00 yy 0.111791D+03 0.165657D+02 0.184319D+02 zx -0.690771D+02 -0.102362D+02 -0.113893D+02 zy 0.225347D+02 0.333930D+01 0.371547D+01 zz 0.259200D+03 0.384095D+02 0.427363D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\02-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetop henone 36 deg\\0,1\C,-0.0000677506,-0.0002140464,-0.0003651646\C,0.000 1654469,-0.0008228492,1.399429962\C,1.2672990145,-0.0010322335,2.16560 50916\C,1.3950672147,-0.7369964818,3.3499098437\C,2.5825787087,-0.7382 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A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 4 hours 12 minutes 40.5 seconds. Elapsed time: 0 days 4 hours 15 minutes 13.4 seconds. File lengths (MBytes): RWF= 634 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 17:25:53 2025.