Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316698/Gau-77193.inp" -scrdir="/scratch/webmo-1704971/316698/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 77194. 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). 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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 8-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solven t=Water) freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ----------------------------- C11H16OBr(-1) TS search (H2O) ----------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 H 9 B9 6 A8 7 D7 0 H 9 B10 6 A9 7 D8 0 H 9 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 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 H 21 B21 20 A20 19 D19 0 H 21 B22 20 A21 19 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 21 D22 0 H 20 B25 19 A24 21 D23 0 H 19 B26 20 A25 21 D24 0 H 8 B27 20 A26 21 D25 0 Br 19 B28 2 A27 3 D26 0 Variables: B1 1.50648 B2 1.39277 B3 1.39423 B4 1.39435 B5 1.39264 B6 1.42851 B7 1.31024 B8 1.50655 B9 1.0943 B10 1.0945 B11 1.09209 B12 1.08665 B13 1.08396 B14 1.08666 B15 1.09457 B16 1.09412 B17 1.09206 B18 3.96967 B19 1.49233 B20 1.52707 B21 1.09197 B22 1.09154 B23 1.09273 B24 1.09473 B25 1.09221 B26 1.07326 B27 2.35917 B28 2.46216 A1 120.74752 A2 121.58329 A3 118.8386 A4 121.57021 A5 119.99004 A6 121.07852 A7 119.18063 A8 111.98942 A9 111.47873 A10 110.94966 A11 118.93149 A12 120.57414 A13 119.50448 A14 111.47404 A15 112.00519 A16 110.94547 A17 73.61106 A18 108.99359 A19 114.81428 A20 110.58891 A21 111.09694 A22 110.9387 A23 105.28319 A24 109.33822 A25 121.08473 A26 50.53464 A27 129.59186 D1 -178.971 D2 0.30385 D3 -0.36764 D4 0.02456 D5 -179.70873 D6 -178.82402 D7 -61.3947 D8 57.28516 D9 177.97795 D10 -179.81675 D11 -179.93469 D12 -179.53414 D13 120.91137 D14 -120.39672 D15 0.28333 D16 -148.20846 D17 -130.41387 D18 -59.39109 D19 177.07957 D20 -62.87671 D21 57.47273 D22 120.92674 D23 -125.31582 D24 -20.26467 D25 134.40909 D26 42.94362 Add virtual bond connecting atoms C19 and O8 Dist= 4.25D+00. Add virtual bond connecting atoms H25 and O8 Dist= 4.41D+00. Add virtual bond connecting atoms H27 and O8 Dist= 4.42D+00. Add virtual bond connecting atoms H27 and H17 Dist= 4.55D+00. Add virtual bond connecting atoms H28 and O8 Dist= 4.46D+00. Add virtual bond connecting atoms Br29 and C19 Dist= 4.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 estimate D2E/DX2 ! ! R2 R(1,16) 1.0946 estimate D2E/DX2 ! ! R3 R(1,17) 1.0941 estimate D2E/DX2 ! ! R4 R(1,18) 1.0921 estimate D2E/DX2 ! ! R5 R(2,3) 1.3928 estimate D2E/DX2 ! ! R6 R(2,7) 1.4285 estimate D2E/DX2 ! ! R7 R(3,4) 1.3942 estimate D2E/DX2 ! ! R8 R(3,15) 1.0867 estimate D2E/DX2 ! ! R9 R(4,5) 1.3944 estimate D2E/DX2 ! ! R10 R(4,14) 1.084 estimate D2E/DX2 ! ! R11 R(5,6) 1.3926 estimate D2E/DX2 ! ! R12 R(5,13) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.4286 estimate D2E/DX2 ! ! R14 R(6,9) 1.5065 estimate D2E/DX2 ! ! R15 R(7,8) 1.3102 estimate D2E/DX2 ! ! R16 R(8,19) 2.2483 estimate D2E/DX2 ! ! R17 R(8,25) 2.3323 estimate D2E/DX2 ! ! R18 R(8,27) 2.3388 estimate D2E/DX2 ! ! R19 R(8,28) 2.3592 estimate D2E/DX2 ! ! R20 R(9,10) 1.0943 estimate D2E/DX2 ! ! R21 R(9,11) 1.0945 estimate D2E/DX2 ! ! R22 R(9,12) 1.0921 estimate D2E/DX2 ! ! R23 R(17,27) 2.4058 estimate D2E/DX2 ! ! R24 R(19,20) 1.4923 estimate D2E/DX2 ! ! R25 R(19,27) 1.0733 estimate D2E/DX2 ! ! R26 R(19,28) 1.073 estimate D2E/DX2 ! ! R27 R(19,29) 2.4622 estimate D2E/DX2 ! ! R28 R(20,21) 1.5271 estimate D2E/DX2 ! ! R29 R(20,25) 1.0947 estimate D2E/DX2 ! ! R30 R(20,26) 1.0922 estimate D2E/DX2 ! ! R31 R(21,22) 1.092 estimate D2E/DX2 ! ! R32 R(21,23) 1.0915 estimate D2E/DX2 ! ! R33 R(21,24) 1.0927 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.474 estimate D2E/DX2 ! ! A2 A(2,1,17) 112.0052 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.9455 estimate D2E/DX2 ! ! A4 A(16,1,17) 106.0847 estimate D2E/DX2 ! ! A5 A(16,1,18) 108.174 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.9308 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7475 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.2549 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.99 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5833 estimate D2E/DX2 ! ! A11 A(2,3,15) 118.912 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.5045 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.8386 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.5741 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.5868 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.5702 estimate D2E/DX2 ! ! A17 A(4,5,13) 119.4982 estimate D2E/DX2 ! ! A18 A(6,5,13) 118.9315 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0041 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.8083 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.1806 estimate D2E/DX2 ! ! A22 A(2,7,6) 118.0123 estimate D2E/DX2 ! ! A23 A(2,7,8) 121.0785 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.9066 estimate D2E/DX2 ! ! A25 A(7,8,19) 114.9097 estimate D2E/DX2 ! ! A26 A(7,8,27) 98.8236 estimate D2E/DX2 ! ! A27 A(7,8,28) 100.6428 estimate D2E/DX2 ! ! A28 A(19,8,25) 53.7063 estimate D2E/DX2 ! ! A29 A(25,8,27) 73.281 estimate D2E/DX2 ! ! A30 A(25,8,28) 65.9945 estimate D2E/DX2 ! ! A31 A(27,8,28) 45.9694 estimate D2E/DX2 ! ! A32 A(6,9,10) 111.9894 estimate D2E/DX2 ! ! A33 A(6,9,11) 111.4787 estimate D2E/DX2 ! ! A34 A(6,9,12) 110.9497 estimate D2E/DX2 ! ! A35 A(10,9,11) 106.0811 estimate D2E/DX2 ! ! A36 A(10,9,12) 107.8957 estimate D2E/DX2 ! ! A37 A(11,9,12) 108.2202 estimate D2E/DX2 ! ! A38 A(1,17,27) 126.6243 estimate D2E/DX2 ! ! A39 A(8,19,20) 94.2456 estimate D2E/DX2 ! ! A40 A(8,19,29) 163.0051 estimate D2E/DX2 ! ! A41 A(20,19,27) 121.0847 estimate D2E/DX2 ! ! A42 A(20,19,28) 120.0018 estimate D2E/DX2 ! ! A43 A(20,19,29) 102.7406 estimate D2E/DX2 ! ! A44 A(27,19,28) 117.4696 estimate D2E/DX2 ! ! A45 A(27,19,29) 89.4327 estimate D2E/DX2 ! ! A46 A(28,19,29) 89.5023 estimate D2E/DX2 ! ! A47 A(19,20,21) 114.8143 estimate D2E/DX2 ! ! A48 A(19,20,25) 105.2832 estimate D2E/DX2 ! ! A49 A(19,20,26) 109.3382 estimate D2E/DX2 ! ! A50 A(21,20,25) 109.8385 estimate D2E/DX2 ! ! A51 A(21,20,26) 110.8629 estimate D2E/DX2 ! ! A52 A(25,20,26) 106.2248 estimate D2E/DX2 ! ! A53 A(20,21,22) 110.5889 estimate D2E/DX2 ! ! A54 A(20,21,23) 111.0969 estimate D2E/DX2 ! ! A55 A(20,21,24) 110.9387 estimate D2E/DX2 ! ! A56 A(22,21,23) 108.1007 estimate D2E/DX2 ! ! A57 A(22,21,24) 107.8349 estimate D2E/DX2 ! ! A58 A(23,21,24) 108.1582 estimate D2E/DX2 ! ! A59 A(8,25,20) 102.9019 estimate D2E/DX2 ! ! A60 A(8,27,17) 74.1404 estimate D2E/DX2 ! ! A61 A(17,27,19) 142.5556 estimate D2E/DX2 ! ! A62 L(7,8,25,27,-1) 172.1046 estimate D2E/DX2 ! ! A63 L(7,8,25,27,-2) 191.1752 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 120.9114 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -58.0915 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -120.3967 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 60.6004 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 0.2833 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -178.7195 estimate D2E/DX2 ! ! D7 D(2,1,17,27) -27.7302 estimate D2E/DX2 ! ! D8 D(16,1,17,27) 94.1039 estimate D2E/DX2 ! ! D9 D(18,1,17,27) -150.1435 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.971 estimate D2E/DX2 ! ! D11 D(1,2,3,15) 0.8679 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 0.0246 estimate D2E/DX2 ! ! D13 D(7,2,3,15) 179.8635 estimate D2E/DX2 ! ! D14 D(1,2,7,6) 178.7227 estimate D2E/DX2 ! ! D15 D(1,2,7,8) -0.6982 estimate D2E/DX2 ! ! D16 D(3,2,7,6) -0.2878 estimate D2E/DX2 ! ! D17 D(3,2,7,8) -179.7087 estimate D2E/DX2 ! ! D18 D(2,3,4,5) 0.3038 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -179.9347 estimate D2E/DX2 ! ! D20 D(15,3,4,5) -179.5341 estimate D2E/DX2 ! ! D21 D(15,3,4,14) 0.2273 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -0.3676 estimate D2E/DX2 ! ! D23 D(3,4,5,13) 179.5501 estimate D2E/DX2 ! ! D24 D(14,4,5,6) 179.8709 estimate D2E/DX2 ! ! D25 D(14,4,5,13) -0.2113 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.1015 estimate D2E/DX2 ! ! D27 D(4,5,6,9) 179.1361 estimate D2E/DX2 ! ! D28 D(13,5,6,7) -179.8167 estimate D2E/DX2 ! ! D29 D(13,5,6,9) -0.7821 estimate D2E/DX2 ! ! D30 D(5,6,7,2) 0.2263 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 179.6482 estimate D2E/DX2 ! ! D32 D(9,6,7,2) -178.824 estimate D2E/DX2 ! ! D33 D(9,6,7,8) 0.5979 estimate D2E/DX2 ! ! D34 D(5,6,9,10) 119.5629 estimate D2E/DX2 ! ! D35 D(5,6,9,11) -121.7573 estimate D2E/DX2 ! ! D36 D(5,6,9,12) -1.0645 estimate D2E/DX2 ! ! D37 D(7,6,9,10) -61.3947 estimate D2E/DX2 ! ! D38 D(7,6,9,11) 57.2852 estimate D2E/DX2 ! ! D39 D(7,6,9,12) 177.9779 estimate D2E/DX2 ! ! D40 D(2,7,8,19) -90.3515 estimate D2E/DX2 ! ! D41 D(2,7,8,27) -67.623 estimate D2E/DX2 ! ! D42 D(2,7,8,28) -114.2688 estimate D2E/DX2 ! ! D43 D(6,7,8,19) 90.2444 estimate D2E/DX2 ! ! D44 D(6,7,8,27) 112.9728 estimate D2E/DX2 ! ! D45 D(6,7,8,28) 66.3271 estimate D2E/DX2 ! ! D46 D(7,8,19,20) 178.1604 estimate D2E/DX2 ! ! D47 D(7,8,19,29) -0.0198 estimate D2E/DX2 ! ! D48 D(25,8,19,20) -10.1901 estimate D2E/DX2 ! ! D49 D(25,8,19,29) 171.6297 estimate D2E/DX2 ! ! D50 D(19,8,25,20) 14.2846 estimate D2E/DX2 ! ! D51 D(27,8,25,20) -6.65 estimate D2E/DX2 ! ! D52 D(28,8,25,20) 41.9995 estimate D2E/DX2 ! ! D53 D(7,8,27,17) 66.4083 estimate D2E/DX2 ! ! D54 D(25,8,27,17) -124.7669 estimate D2E/DX2 ! ! D55 D(28,8,27,17) 162.7171 estimate D2E/DX2 ! ! D56 D(1,17,27,8) -25.1335 estimate D2E/DX2 ! ! D57 D(1,17,27,19) -50.3335 estimate D2E/DX2 ! ! D58 D(8,19,20,21) -102.5698 estimate D2E/DX2 ! ! D59 D(8,19,20,25) 18.3569 estimate D2E/DX2 ! ! D60 D(8,19,20,26) 132.1143 estimate D2E/DX2 ! ! D61 D(27,19,20,21) -20.2647 estimate D2E/DX2 ! ! D62 D(27,19,20,25) 100.6621 estimate D2E/DX2 ! ! D63 D(27,19,20,26) -145.5805 estimate D2E/DX2 ! ! D64 D(28,19,20,21) 173.7925 estimate D2E/DX2 ! ! D65 D(28,19,20,25) -65.2808 estimate D2E/DX2 ! ! D66 D(28,19,20,26) 48.4767 estimate D2E/DX2 ! ! D67 D(29,19,20,21) 76.8849 estimate D2E/DX2 ! ! D68 D(29,19,20,25) -162.1883 estimate D2E/DX2 ! ! D69 D(29,19,20,26) -48.4309 estimate D2E/DX2 ! ! D70 D(20,19,27,17) -64.1399 estimate D2E/DX2 ! ! D71 D(28,19,27,17) 102.1462 estimate D2E/DX2 ! ! D72 D(29,19,27,17) -168.7098 estimate D2E/DX2 ! ! D73 D(19,20,21,22) 177.0796 estimate D2E/DX2 ! ! D74 D(19,20,21,23) -62.8767 estimate D2E/DX2 ! ! D75 D(19,20,21,24) 57.4727 estimate D2E/DX2 ! ! D76 D(25,20,21,22) 58.6852 estimate D2E/DX2 ! ! D77 D(25,20,21,23) 178.7289 estimate D2E/DX2 ! ! D78 D(25,20,21,24) -60.9216 estimate D2E/DX2 ! ! D79 D(26,20,21,22) -58.404 estimate D2E/DX2 ! ! D80 D(26,20,21,23) 61.6397 estimate D2E/DX2 ! ! D81 D(26,20,21,24) -178.0108 estimate D2E/DX2 ! ! D82 D(19,20,25,8) -18.0947 estimate D2E/DX2 ! ! D83 D(21,20,25,8) 106.0371 estimate D2E/DX2 ! ! D84 D(26,20,25,8) -134.0098 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= 174 maximum allowed number of steps= 174. Search for a saddle point of order 1. 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 1.506484 3 6 0 1.196987 0.000000 2.218546 4 6 0 1.217421 -0.021330 3.612461 5 6 0 0.006112 -0.049583 4.302494 6 6 0 -1.214807 -0.049262 3.632567 7 6 0 -1.246119 -0.021689 2.204591 8 8 0 -2.384641 -0.027829 1.556157 9 6 0 -2.513258 -0.099542 4.394921 10 1 0 -3.136492 0.778802 4.201076 11 1 0 -3.114253 -0.967452 4.106022 12 1 0 -2.332663 -0.152075 5.470697 13 1 0 0.009623 -0.073815 5.388866 14 1 0 2.158611 -0.019923 4.150168 15 1 0 2.134761 0.014409 1.669727 16 1 0 -0.523260 -0.873911 -0.400700 17 1 0 -0.513277 0.874975 -0.409956 18 1 0 1.019886 -0.005043 -0.390389 19 6 0 -3.237006 2.006367 1.120066 20 6 0 -4.418466 1.474651 0.379469 21 6 0 -4.319906 1.574885 -1.141121 22 1 0 -5.193807 1.121292 -1.613305 23 1 0 -4.262545 2.616203 -1.463332 24 1 0 -3.432465 1.054879 -1.510052 25 1 0 -4.497580 0.424451 0.678217 26 1 0 -5.324125 1.964597 0.743694 27 1 0 -2.285507 2.120476 0.636828 28 1 0 -3.258959 2.069358 2.191032 29 35 0 -3.567050 4.442909 0.991418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506484 0.000000 3 C 2.520857 1.392770 0.000000 4 C 3.812145 2.432635 1.394229 0.000000 5 C 4.302784 2.796457 2.400725 1.394350 0.000000 6 C 3.830630 2.449166 2.796182 2.432472 1.392640 7 C 2.532490 1.428509 2.443242 2.837452 2.443371 8 O 2.847615 2.385321 3.642470 4.147684 3.641228 9 C 5.063763 3.830071 4.302607 3.812653 2.521560 10 H 5.300298 4.207725 4.828664 4.465786 3.251534 11 H 5.243468 4.170388 4.804718 4.461183 3.258491 12 H 5.949199 4.602112 4.801879 4.009144 2.616309 13 H 5.389380 3.883096 3.386179 2.148754 1.086648 14 H 4.678022 3.413073 2.157842 1.083960 2.158086 15 H 2.710240 2.141042 1.086660 2.148722 3.386252 16 H 1.094569 2.162145 3.253216 4.456717 4.804142 17 H 1.094120 2.168358 3.255704 4.469734 4.830296 18 H 1.092060 2.153675 2.614944 4.007754 4.801341 19 C 3.969668 3.827928 4.989233 5.492313 4.987243 20 C 4.673482 4.792452 6.090164 6.667340 6.106579 21 C 4.737511 5.305814 6.648588 7.470371 7.140468 22 H 5.552988 6.161656 7.535424 8.349735 7.962838 23 H 5.211061 5.816667 7.085706 7.921508 7.653274 24 H 3.895490 4.689784 6.037138 7.001415 6.843197 25 H 4.568191 4.592865 5.914462 6.439701 5.800288 26 H 5.723551 5.726063 6.968481 7.413876 6.718140 27 H 3.182061 3.236706 4.373330 5.070723 4.837126 28 H 4.438883 3.920671 4.913090 5.140955 4.428191 29 Br 5.783268 5.720889 6.628825 7.049146 6.626703 6 7 8 9 10 6 C 0.000000 7 C 1.428586 0.000000 8 O 2.383369 1.310242 0.000000 9 C 1.506547 2.531649 2.842580 0.000000 10 H 2.168355 2.863608 2.865577 1.094297 0.000000 11 H 2.162204 2.828398 2.813723 1.094498 1.748981 12 H 2.153809 3.444565 3.916856 1.092094 1.767658 13 H 2.141126 3.423334 4.519322 2.711737 3.469272 14 H 3.413023 3.921411 5.231643 4.678953 5.355248 15 H 3.882834 3.423117 4.521026 5.389224 5.897299 16 H 4.174389 2.834845 2.830173 5.249544 5.544076 17 H 4.205753 2.859531 2.860535 5.294945 5.305858 18 H 4.602172 3.445138 3.921780 5.949052 6.242711 19 C 3.824599 3.041847 2.248256 3.960219 3.318077 20 C 4.813355 3.953971 2.788994 4.715056 4.090518 21 C 5.921789 4.815703 3.686360 6.059327 5.529311 22 H 6.687437 5.609543 4.388324 6.691379 6.177125 23 H 6.508579 5.432399 4.431111 6.689873 6.060492 24 H 5.708210 4.442710 3.416406 6.086570 5.725452 25 H 4.441755 3.619510 2.332348 4.245702 3.793238 26 H 5.411812 4.765468 3.642860 5.049069 4.259734 27 H 3.850794 2.850803 2.338848 4.370768 3.902323 28 H 3.277976 2.902445 2.359172 3.180774 2.391821 29 Br 5.717369 5.176016 4.658811 5.773055 4.890088 11 12 13 14 15 11 H 0.000000 12 H 1.771457 0.000000 13 H 3.493262 2.345021 0.000000 14 H 5.357505 4.683247 2.481013 0.000000 15 H 5.869560 5.867961 4.284389 2.480793 0.000000 16 H 5.199282 6.186137 5.868832 5.350899 3.484373 17 H 5.527538 6.240760 5.899150 5.360463 3.475308 18 H 6.183449 6.753779 5.867295 4.681194 2.342521 19 C 4.215993 4.940111 5.752426 6.511532 5.755510 20 C 4.642417 5.737370 6.862928 7.727215 6.836801 21 C 5.953956 7.116718 8.006483 8.515418 7.211011 22 H 6.434136 7.745367 8.805360 9.411591 8.106257 23 H 6.721523 7.711587 8.511183 8.927026 7.583596 24 H 5.977572 7.169182 7.792111 8.028289 6.495197 25 H 3.949789 5.290285 6.538606 7.520425 6.718569 26 H 4.978524 5.981113 7.360816 8.457761 7.765034 27 H 4.717778 5.341630 5.715278 6.055993 5.004115 28 H 3.593097 4.068046 5.050046 6.128081 5.795411 29 Br 6.259216 6.534641 7.247823 7.916929 7.251370 16 17 18 19 20 16 H 0.000000 17 H 1.748938 0.000000 18 H 1.770970 1.767881 0.000000 19 C 4.239474 3.322607 4.944529 0.000000 20 C 4.614871 4.029057 5.688395 1.492331 0.000000 21 C 4.578138 3.938896 5.618999 2.543977 1.527074 22 H 5.221614 4.839016 6.432272 3.476169 2.167295 23 H 5.224207 4.265969 5.993848 2.845625 2.173331 24 H 3.662563 3.124777 4.711742 2.803758 2.172256 25 H 4.317988 4.154728 5.636383 2.070444 1.094729 26 H 5.693423 5.065811 6.738850 2.121195 1.092211 27 H 3.626063 2.405791 4.061851 1.073261 2.243398 28 H 4.781626 3.966164 5.410673 1.073041 2.231567 29 Br 6.282612 4.900972 6.537098 2.462157 3.148006 21 22 23 24 25 21 C 0.000000 22 H 1.091974 0.000000 23 H 1.091537 1.767625 0.000000 24 H 1.092734 1.765615 1.768883 0.000000 25 H 2.159875 2.494273 3.073313 2.514047 0.000000 26 H 2.170912 2.506710 2.534267 3.079827 1.749147 27 H 2.756365 3.810469 2.926619 2.657086 2.787738 28 H 3.531764 4.372122 3.828917 3.841523 2.555095 29 Br 3.652407 4.523722 3.137892 4.213575 4.136664 26 27 28 29 26 H 0.000000 27 H 3.044490 0.000000 28 H 2.524019 1.834604 0.000000 29 Br 3.048067 2.676150 2.677263 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 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 -1.701162 2.379102 -0.996992 2 6 0 -2.317933 1.047569 -0.656248 3 6 0 -3.385127 0.546519 -1.397770 4 6 0 -3.982752 -0.673617 -1.084743 5 6 0 -3.498455 -1.400506 0.002134 6 6 0 -2.432796 -0.939410 0.771035 7 6 0 -1.810168 0.306823 0.454656 8 8 0 -0.810854 0.760697 1.170271 9 6 0 -1.935785 -1.729534 1.953561 10 1 0 -0.888459 -2.024910 1.838030 11 1 0 -1.985447 -1.143467 2.876591 12 1 0 -2.526987 -2.637101 2.093104 13 1 0 -3.961065 -2.349307 0.260150 14 1 0 -4.811899 -1.048622 -1.673687 15 1 0 -3.758875 1.125573 -2.237912 16 1 0 -1.759279 3.075052 -0.154165 17 1 0 -0.638776 2.288062 -1.242239 18 1 0 -2.205475 2.835784 -1.851220 19 6 0 1.226450 0.128629 0.459964 20 6 0 1.953783 0.898647 1.511207 21 6 0 2.576834 2.207579 1.031145 22 1 0 3.045144 2.737759 1.863012 23 1 0 3.340343 2.024424 0.272883 24 1 0 1.818839 2.865552 0.599192 25 1 0 1.208272 1.104253 2.286043 26 1 0 2.706205 0.256567 1.974370 27 1 0 0.880990 0.605798 -0.437174 28 1 0 0.842666 -0.848996 0.679910 29 35 0 3.057809 -0.902366 -0.822764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7965260 0.2536375 0.2412278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.4277200352 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.10D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15746043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1374 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1393 28. Error on total polarization charges = 0.02921 SCF Done: E(RB3LYP) = -3078.45902075 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.75307 -62.40776 -56.22600 -56.22439 -56.22438 Alpha occ. eigenvalues -- -19.05201 -10.23218 -10.19283 -10.17214 -10.15636 Alpha occ. eigenvalues -- -10.15305 -10.15302 -10.15247 -10.15243 -10.15195 Alpha occ. eigenvalues -- -10.15194 -10.14728 -8.62610 -6.45222 -6.44715 Alpha occ. eigenvalues -- -6.44709 -2.56329 -2.56191 -2.56186 -2.55784 Alpha occ. eigenvalues -- -2.55783 -0.95841 -0.82786 -0.79603 -0.76606 Alpha occ. eigenvalues -- -0.72803 -0.71099 -0.67644 -0.66536 -0.65995 Alpha occ. eigenvalues -- -0.59007 -0.56112 -0.55726 -0.47659 -0.47130 Alpha occ. eigenvalues -- -0.46014 -0.45279 -0.42819 -0.41921 -0.41455 Alpha occ. eigenvalues -- -0.39969 -0.39132 -0.38960 -0.38861 -0.36422 Alpha occ. eigenvalues -- -0.36125 -0.35662 -0.35346 -0.34347 -0.33099 Alpha occ. eigenvalues -- -0.32602 -0.30872 -0.27061 -0.25487 -0.25455 Alpha occ. eigenvalues -- -0.22918 -0.22237 -0.18006 Alpha virt. eigenvalues -- -0.04973 -0.00018 0.00635 0.01356 0.01676 Alpha virt. eigenvalues -- 0.02013 0.02506 0.02993 0.03411 0.04200 Alpha virt. eigenvalues -- 0.04480 0.05064 0.05475 0.05900 0.06100 Alpha virt. eigenvalues -- 0.06789 0.07423 0.07758 0.07931 0.08566 Alpha virt. eigenvalues -- 0.08911 0.09305 0.09440 0.10136 0.10247 Alpha virt. eigenvalues -- 0.10775 0.10934 0.11404 0.12533 0.12754 Alpha virt. eigenvalues -- 0.14136 0.14312 0.15012 0.15596 0.15913 Alpha virt. eigenvalues -- 0.16099 0.16345 0.16973 0.17543 0.18054 Alpha virt. eigenvalues -- 0.18543 0.18739 0.19566 0.19815 0.19940 Alpha virt. eigenvalues -- 0.20265 0.20807 0.21320 0.21557 0.21768 Alpha virt. eigenvalues -- 0.22297 0.22865 0.23023 0.23411 0.24014 Alpha virt. eigenvalues -- 0.24450 0.25095 0.25355 0.25854 0.26225 Alpha virt. eigenvalues -- 0.26769 0.27045 0.27809 0.28164 0.28913 Alpha virt. eigenvalues -- 0.29041 0.29644 0.30863 0.31242 0.31934 Alpha virt. eigenvalues -- 0.32404 0.32836 0.34100 0.34443 0.35340 Alpha virt. eigenvalues -- 0.36618 0.37407 0.37559 0.38110 0.39314 Alpha virt. eigenvalues -- 0.39960 0.40258 0.40603 0.41127 0.41387 Alpha virt. eigenvalues -- 0.42714 0.42901 0.43906 0.44139 0.44849 Alpha virt. eigenvalues -- 0.45838 0.46140 0.47245 0.49535 0.51443 Alpha virt. eigenvalues -- 0.52136 0.52368 0.52982 0.53488 0.53863 Alpha virt. eigenvalues -- 0.54603 0.55227 0.55502 0.55640 0.57672 Alpha virt. eigenvalues -- 0.58051 0.58945 0.59227 0.59450 0.60360 Alpha virt. eigenvalues -- 0.61390 0.61679 0.62678 0.63001 0.63941 Alpha virt. eigenvalues -- 0.64168 0.64442 0.64748 0.66172 0.66738 Alpha virt. eigenvalues -- 0.66794 0.67894 0.67996 0.69072 0.69561 Alpha virt. eigenvalues -- 0.70321 0.70673 0.71189 0.72137 0.72805 Alpha virt. eigenvalues -- 0.73321 0.73816 0.74333 0.75080 0.75417 Alpha virt. eigenvalues -- 0.76351 0.77081 0.78129 0.79120 0.80349 Alpha virt. eigenvalues -- 0.81155 0.82310 0.82648 0.83390 0.84363 Alpha virt. eigenvalues -- 0.84934 0.85661 0.87363 0.87592 0.88202 Alpha virt. eigenvalues -- 0.90231 0.91829 0.93071 0.94057 0.94822 Alpha virt. eigenvalues -- 0.96369 0.98094 0.98950 1.01196 1.01487 Alpha virt. eigenvalues -- 1.03870 1.05300 1.08056 1.08447 1.09951 Alpha virt. eigenvalues -- 1.10162 1.11133 1.11265 1.13922 1.15228 Alpha virt. eigenvalues -- 1.16445 1.17112 1.18308 1.19673 1.20815 Alpha virt. eigenvalues -- 1.21790 1.23327 1.23956 1.24788 1.26152 Alpha virt. eigenvalues -- 1.26691 1.28971 1.29585 1.30104 1.31469 Alpha virt. eigenvalues -- 1.32648 1.33030 1.34228 1.34838 1.35617 Alpha virt. eigenvalues -- 1.37359 1.37694 1.38828 1.40010 1.41660 Alpha virt. eigenvalues -- 1.42678 1.43435 1.44864 1.47398 1.48359 Alpha virt. eigenvalues -- 1.48482 1.49638 1.51474 1.55578 1.56533 Alpha virt. eigenvalues -- 1.61179 1.62230 1.65971 1.70471 1.71629 Alpha virt. eigenvalues -- 1.74413 1.74810 1.75992 1.77032 1.77945 Alpha virt. eigenvalues -- 1.79212 1.80605 1.81764 1.82540 1.85197 Alpha virt. eigenvalues -- 1.86902 1.87789 1.88822 1.90254 1.91087 Alpha virt. eigenvalues -- 1.93107 1.93709 1.94929 1.98641 1.99456 Alpha virt. eigenvalues -- 2.00365 2.01532 2.02723 2.03968 2.04932 Alpha virt. eigenvalues -- 2.06620 2.08663 2.10457 2.10826 2.11381 Alpha virt. eigenvalues -- 2.14882 2.18204 2.20062 2.23294 2.23625 Alpha virt. eigenvalues -- 2.24083 2.24630 2.26857 2.28836 2.29865 Alpha virt. eigenvalues -- 2.31574 2.33598 2.34721 2.34973 2.36323 Alpha virt. eigenvalues -- 2.37171 2.37779 2.38603 2.39503 2.40645 Alpha virt. eigenvalues -- 2.43214 2.45851 2.47725 2.49069 2.49410 Alpha virt. eigenvalues -- 2.56725 2.57694 2.57926 2.65134 2.67353 Alpha virt. eigenvalues -- 2.67623 2.68060 2.68988 2.70336 2.71152 Alpha virt. eigenvalues -- 2.72788 2.73264 2.75701 2.77851 2.78952 Alpha virt. eigenvalues -- 2.79337 2.81206 2.82503 2.86395 2.86805 Alpha virt. eigenvalues -- 2.87811 2.88398 2.90975 2.95242 2.95437 Alpha virt. eigenvalues -- 2.98873 3.00404 3.04529 3.07135 3.10648 Alpha virt. eigenvalues -- 3.11225 3.13527 3.14823 3.19559 3.19866 Alpha virt. eigenvalues -- 3.20650 3.22324 3.22719 3.25303 3.26060 Alpha virt. eigenvalues -- 3.27014 3.27534 3.29414 3.29874 3.31793 Alpha virt. eigenvalues -- 3.32171 3.33487 3.34939 3.37183 3.39001 Alpha virt. eigenvalues -- 3.39519 3.40414 3.42151 3.44294 3.46444 Alpha virt. eigenvalues -- 3.47446 3.50133 3.51126 3.51213 3.51963 Alpha virt. eigenvalues -- 3.52919 3.53370 3.53503 3.58725 3.59909 Alpha virt. eigenvalues -- 3.60057 3.60676 3.61826 3.62014 3.63276 Alpha virt. eigenvalues -- 3.64256 3.64412 3.65520 3.67179 3.68477 Alpha virt. eigenvalues -- 3.70073 3.70740 3.72367 3.77523 3.77633 Alpha virt. eigenvalues -- 3.80378 3.83757 3.85359 3.87490 3.88417 Alpha virt. eigenvalues -- 3.92031 3.96178 3.99228 4.00104 4.07558 Alpha virt. eigenvalues -- 4.08602 4.13930 4.15321 4.17282 4.21607 Alpha virt. eigenvalues -- 4.22999 4.23288 4.23424 4.24553 4.26246 Alpha virt. eigenvalues -- 4.28648 4.36948 4.40073 4.41484 4.51181 Alpha virt. eigenvalues -- 4.60122 4.64665 4.68114 4.86732 4.88716 Alpha virt. eigenvalues -- 5.23396 5.25936 5.48691 6.03832 6.25971 Alpha virt. eigenvalues -- 6.27078 6.30421 6.34111 6.37293 6.80946 Alpha virt. eigenvalues -- 6.94959 7.05851 7.16875 7.33629 7.44604 Alpha virt. eigenvalues -- 7.62367 7.63897 7.74706 23.68616 23.88861 Alpha virt. eigenvalues -- 23.95029 23.95276 23.97696 24.06450 24.10270 Alpha virt. eigenvalues -- 24.13111 24.19586 24.20118 24.29394 48.06603 Alpha virt. eigenvalues -- 50.15294 289.83767 289.85224 289.960411020.87935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.938064 0.268052 -0.134368 -0.053376 0.202113 -0.655310 2 C 0.268052 8.400077 -1.075175 0.661567 -0.603287 0.273807 3 C -0.134368 -1.075175 7.530812 -0.321068 0.336922 -0.765442 4 C -0.053376 0.661567 -0.321068 6.001344 -0.361732 0.764745 5 C 0.202113 -0.603287 0.336922 -0.361732 7.674333 -1.356096 6 C -0.655310 0.273807 -0.765442 0.764745 -1.356096 8.771384 7 C -0.124232 -2.061274 0.674818 -0.917764 0.678573 -2.196878 8 O -0.103673 -0.012174 -0.061463 0.011468 -0.016289 0.064242 9 C -0.126280 -0.622282 0.136681 -0.017942 -0.263513 0.368644 10 H -0.000667 0.025058 0.007412 -0.002739 -0.008559 -0.030161 11 H 0.001644 0.025952 -0.000662 -0.001451 -0.033690 -0.035698 12 H 0.000344 -0.005469 -0.004650 0.011904 -0.007743 -0.082522 13 H -0.002623 -0.027177 0.048018 -0.052666 0.393030 -0.061479 14 H 0.001298 0.020401 -0.075690 0.449869 -0.075096 0.020905 15 H 0.009684 -0.068918 0.399659 -0.059396 0.051971 -0.032610 16 H 0.412711 -0.032838 -0.025083 -0.001164 -0.000896 0.022119 17 H 0.400647 -0.035357 -0.017862 -0.002955 0.007806 0.029395 18 H 0.419204 -0.078289 -0.002723 0.013924 -0.005956 -0.004453 19 C -0.037132 0.110385 -0.034701 0.026929 -0.046769 0.150233 20 C 0.017982 -0.041135 0.006948 -0.003287 0.015058 -0.046534 21 C 0.006285 0.012415 0.007432 -0.002616 0.002477 -0.025341 22 H -0.000070 0.000109 -0.000026 0.000001 -0.000041 -0.000705 23 H -0.000511 -0.000769 -0.000122 -0.000004 0.000036 0.001084 24 H -0.001072 0.003136 0.001124 0.000068 -0.000078 -0.001138 25 H 0.001555 0.007878 0.000437 -0.000081 -0.000926 -0.007140 26 H -0.000365 0.000202 -0.000208 0.000073 -0.000161 0.001905 27 H 0.003409 0.018337 -0.004782 0.000039 0.000899 0.005863 28 H -0.001322 0.005962 0.005221 -0.001259 -0.003423 -0.003506 29 Br -0.007499 0.015879 0.003729 0.003496 0.003681 0.013663 7 8 9 10 11 12 1 C -0.124232 -0.103673 -0.126280 -0.000667 0.001644 0.000344 2 C -2.061274 -0.012174 -0.622282 0.025058 0.025952 -0.005469 3 C 0.674818 -0.061463 0.136681 0.007412 -0.000662 -0.004650 4 C -0.917764 0.011468 -0.017942 -0.002739 -0.001451 0.011904 5 C 0.678573 -0.016289 -0.263513 -0.008559 -0.033690 -0.007743 6 C -2.196878 0.064242 0.368644 -0.030161 -0.035698 -0.082522 7 C 10.406876 0.149541 -0.086355 -0.049679 -0.003241 0.037767 8 O 0.149541 8.844065 -0.116731 0.004485 -0.001187 0.000602 9 C -0.086355 -0.116731 5.924621 0.406227 0.411286 0.418333 10 H -0.049679 0.004485 0.406227 0.600202 -0.041125 -0.028839 11 H -0.003241 -0.001187 0.411286 -0.041125 0.586629 -0.029022 12 H 0.037767 0.000602 0.418333 -0.028839 -0.029022 0.570047 13 H 0.013559 -0.001259 0.011242 0.000248 0.000363 0.004419 14 H -0.003363 0.000177 0.001273 0.000020 0.000018 -0.000086 15 H 0.024032 -0.001294 -0.002642 -0.000002 -0.000003 0.000001 16 H -0.012293 0.000373 0.001044 -0.000002 -0.000008 0.000001 17 H -0.034672 0.003764 -0.000428 -0.000010 -0.000004 0.000000 18 H 0.025720 0.000442 0.000509 0.000000 0.000000 -0.000001 19 C -0.260496 0.112466 -0.010099 0.000214 0.000217 0.000654 20 C 0.070495 -0.048250 -0.001745 0.000829 -0.001541 0.000059 21 C 0.019254 -0.031350 -0.002896 -0.000245 0.000337 -0.000013 22 H 0.000459 -0.000124 0.000065 -0.000000 0.000000 -0.000000 23 H 0.000670 -0.000193 0.000057 -0.000000 0.000000 -0.000000 24 H -0.002338 0.002736 0.000195 0.000000 -0.000002 0.000000 25 H 0.007095 -0.015452 0.002316 -0.000223 0.000253 -0.000009 26 H -0.002759 0.002955 -0.000031 0.000056 -0.000017 0.000000 27 H -0.014878 -0.036940 -0.000927 -0.000178 0.000032 -0.000004 28 H 0.003993 -0.030808 0.001713 0.002505 0.000127 -0.000132 29 Br -0.049512 0.027558 -0.004229 0.001547 -0.000362 -0.000011 13 14 15 16 17 18 1 C -0.002623 0.001298 0.009684 0.412711 0.400647 0.419204 2 C -0.027177 0.020401 -0.068918 -0.032838 -0.035357 -0.078289 3 C 0.048018 -0.075690 0.399659 -0.025083 -0.017862 -0.002723 4 C -0.052666 0.449869 -0.059396 -0.001164 -0.002955 0.013924 5 C 0.393030 -0.075096 0.051971 -0.000896 0.007806 -0.005956 6 C -0.061479 0.020905 -0.032610 0.022119 0.029395 -0.004453 7 C 0.013559 -0.003363 0.024032 -0.012293 -0.034672 0.025720 8 O -0.001259 0.000177 -0.001294 0.000373 0.003764 0.000442 9 C 0.011242 0.001273 -0.002642 0.001044 -0.000428 0.000509 10 H 0.000248 0.000020 -0.000002 -0.000002 -0.000010 0.000000 11 H 0.000363 0.000018 -0.000003 -0.000008 -0.000004 0.000000 12 H 0.004419 -0.000086 0.000001 0.000001 0.000000 -0.000001 13 H 0.598883 -0.005319 -0.000671 -0.000002 -0.000002 0.000001 14 H -0.005319 0.588084 -0.005346 0.000017 0.000019 -0.000086 15 H -0.000671 -0.005346 0.599052 0.000364 0.000242 0.004418 16 H -0.000002 0.000017 0.000364 0.585632 -0.041090 -0.029188 17 H -0.000002 0.000019 0.000242 -0.041090 0.599386 -0.028680 18 H 0.000001 -0.000086 0.004418 -0.029188 -0.028680 0.571196 19 C 0.000172 0.000014 -0.000008 -0.001442 0.002173 0.000720 20 C -0.000137 0.000008 -0.000019 -0.000714 0.002261 -0.000262 21 C -0.000001 0.000000 0.000006 0.000851 -0.002782 0.000078 22 H -0.000000 0.000000 0.000000 0.000003 -0.000005 -0.000001 23 H 0.000000 0.000000 -0.000000 -0.000000 -0.000008 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000073 0.000866 0.000021 25 H 0.000000 0.000000 0.000000 0.000092 -0.000163 -0.000002 26 H 0.000000 -0.000000 0.000000 -0.000002 0.000021 0.000000 27 H -0.000003 0.000000 0.000002 0.000179 0.001625 -0.000104 28 H 0.000002 0.000000 -0.000003 0.000016 -0.000115 -0.000002 29 Br 0.000014 -0.000002 0.000002 -0.000388 0.001544 -0.000002 19 20 21 22 23 24 1 C -0.037132 0.017982 0.006285 -0.000070 -0.000511 -0.001072 2 C 0.110385 -0.041135 0.012415 0.000109 -0.000769 0.003136 3 C -0.034701 0.006948 0.007432 -0.000026 -0.000122 0.001124 4 C 0.026929 -0.003287 -0.002616 0.000001 -0.000004 0.000068 5 C -0.046769 0.015058 0.002477 -0.000041 0.000036 -0.000078 6 C 0.150233 -0.046534 -0.025341 -0.000705 0.001084 -0.001138 7 C -0.260496 0.070495 0.019254 0.000459 0.000670 -0.002338 8 O 0.112466 -0.048250 -0.031350 -0.000124 -0.000193 0.002736 9 C -0.010099 -0.001745 -0.002896 0.000065 0.000057 0.000195 10 H 0.000214 0.000829 -0.000245 -0.000000 -0.000000 0.000000 11 H 0.000217 -0.001541 0.000337 0.000000 0.000000 -0.000002 12 H 0.000654 0.000059 -0.000013 -0.000000 -0.000000 0.000000 13 H 0.000172 -0.000137 -0.000001 -0.000000 0.000000 0.000000 14 H 0.000014 0.000008 0.000000 0.000000 0.000000 -0.000000 15 H -0.000008 -0.000019 0.000006 0.000000 -0.000000 -0.000000 16 H -0.001442 -0.000714 0.000851 0.000003 -0.000000 -0.000073 17 H 0.002173 0.002261 -0.002782 -0.000005 -0.000008 0.000866 18 H 0.000720 -0.000262 0.000078 -0.000001 -0.000000 0.000021 19 C 5.292165 0.076337 -0.086659 0.022927 -0.022524 -0.013501 20 C 0.076337 5.185426 0.174953 -0.035834 -0.036190 -0.048222 21 C -0.086659 0.174953 5.238177 0.393741 0.429444 0.429640 22 H 0.022927 -0.035834 0.393741 0.566456 -0.028617 -0.028390 23 H -0.022524 -0.036190 0.429444 -0.028617 0.556010 -0.032838 24 H -0.013501 -0.048222 0.429640 -0.028390 -0.032838 0.564601 25 H -0.080384 0.446295 -0.024426 -0.005642 0.007006 -0.006414 26 H -0.025682 0.411376 -0.039839 -0.004963 -0.006005 0.007297 27 H 0.448005 -0.042633 -0.008320 -0.000213 0.000593 0.002368 28 H 0.409960 -0.017501 0.006243 -0.000301 0.000067 0.000034 29 Br 0.129900 -0.057871 -0.021494 -0.000033 0.005299 -0.000150 25 26 27 28 29 1 C 0.001555 -0.000365 0.003409 -0.001322 -0.007499 2 C 0.007878 0.000202 0.018337 0.005962 0.015879 3 C 0.000437 -0.000208 -0.004782 0.005221 0.003729 4 C -0.000081 0.000073 0.000039 -0.001259 0.003496 5 C -0.000926 -0.000161 0.000899 -0.003423 0.003681 6 C -0.007140 0.001905 0.005863 -0.003506 0.013663 7 C 0.007095 -0.002759 -0.014878 0.003993 -0.049512 8 O -0.015452 0.002955 -0.036940 -0.030808 0.027558 9 C 0.002316 -0.000031 -0.000927 0.001713 -0.004229 10 H -0.000223 0.000056 -0.000178 0.002505 0.001547 11 H 0.000253 -0.000017 0.000032 0.000127 -0.000362 12 H -0.000009 0.000000 -0.000004 -0.000132 -0.000011 13 H 0.000000 0.000000 -0.000003 0.000002 0.000014 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 15 H 0.000000 0.000000 0.000002 -0.000003 0.000002 16 H 0.000092 -0.000002 0.000179 0.000016 -0.000388 17 H -0.000163 0.000021 0.001625 -0.000115 0.001544 18 H -0.000002 0.000000 -0.000104 -0.000002 -0.000002 19 C -0.080384 -0.025682 0.448005 0.409960 0.129900 20 C 0.446295 0.411376 -0.042633 -0.017501 -0.057871 21 C -0.024426 -0.039839 -0.008320 0.006243 -0.021494 22 H -0.005642 -0.004963 -0.000213 -0.000301 -0.000033 23 H 0.007006 -0.006005 0.000593 0.000067 0.005299 24 H -0.006414 0.007297 0.002368 0.000034 -0.000150 25 H 0.556143 -0.036831 0.001859 -0.001856 0.005099 26 H -0.036831 0.580902 0.005084 -0.004485 -0.006418 27 H 0.001859 0.005084 0.514607 -0.025315 -0.042512 28 H -0.001856 -0.004485 -0.025315 0.519147 -0.043845 29 Br 0.005099 -0.006418 -0.042512 -0.043845 35.651738 Mulliken charges: 1 1 C -0.434490 2 C 0.814927 3 C -0.635188 4 C -0.145929 5 C -0.582646 6 C 0.817022 7 C -0.293120 8 O -0.747689 9 C -0.428105 10 H 0.113625 11 H 0.121154 12 H 0.114371 13 H 0.081387 14 H 0.082884 15 H 0.081477 16 H 0.121780 17 H 0.114381 18 H 0.113515 19 C -0.164075 20 C -0.026151 21 C -0.475350 22 H 0.121205 23 H 0.127512 24 H 0.122130 25 H 0.143520 26 H 0.117893 27 H 0.173905 28 H 0.178878 29 Br -0.628821 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084815 2 C 0.814927 3 C -0.553711 4 C -0.063045 5 C -0.501259 6 C 0.817022 7 C -0.293120 8 O -0.747689 9 C -0.078955 19 C 0.188708 20 C 0.235261 21 C -0.104503 29 Br -0.628821 Electronic spatial extent (au): = 4692.9418 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9087 Y= 1.6824 Z= 1.4003 Tot= 2.9042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.3391 YY= -102.4452 ZZ= -104.3068 XY= 10.9818 XZ= 11.7984 YZ= -6.4965 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9754 YY= 12.9185 ZZ= 11.0569 XY= 10.9818 XZ= 11.7984 YZ= -6.4965 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.3801 YYY= -20.7875 ZZZ= -15.6111 XYY= 22.1726 XXY= 15.9469 XXZ= 18.0743 XZZ= 31.5612 YZZ= -2.9746 YYZ= -3.0117 XYZ= 1.1347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4662.8200 YYYY= -1180.0685 ZZZZ= -878.6100 XXXY= 44.0170 XXXZ= 47.0100 YYYX= -53.8308 YYYZ= 13.7720 ZZZX= -43.0547 ZZZY= 15.0025 XXYY= -903.5422 XXZZ= -844.1693 YYZZ= -341.5590 XXYZ= -18.2773 YYXZ= -14.3478 ZZXY= -23.1850 N-N= 1.037427720035D+03 E-N=-9.420594131263D+03 KE= 3.073323595735D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003956 0.000003630 0.000003268 2 6 -0.000003981 -0.000005286 0.000007797 3 6 -0.000003660 -0.000007298 0.000011683 4 6 -0.000003682 0.000002256 0.000005282 5 6 -0.000009383 -0.000003019 0.000004793 6 6 -0.000006492 -0.000010306 -0.000007112 7 6 -0.000027149 0.000010095 -0.000004201 8 8 0.000042602 -0.000017092 -0.000013388 9 6 -0.000011656 0.000019286 0.000000327 10 1 0.000004448 -0.000024502 -0.000006229 11 1 -0.000002493 -0.000000908 -0.000005462 12 1 -0.000007937 0.000001710 -0.000001794 13 1 -0.000009190 -0.000003136 0.000004373 14 1 -0.000006865 -0.000001855 0.000010116 15 1 -0.000000825 0.000000264 0.000009279 16 1 0.000005215 0.000000990 0.000003525 17 1 0.000002385 0.000003467 0.000001169 18 1 0.000003954 0.000001938 0.000007498 19 6 -0.000006927 0.000029921 0.000022179 20 6 0.000006343 -0.000006466 -0.000016831 21 6 0.000006744 0.000000935 -0.000007366 22 1 0.000010403 -0.000001139 -0.000009584 23 1 0.000003364 0.000002458 -0.000002779 24 1 0.000010279 0.000006096 -0.000002737 25 1 -0.000010352 0.000000713 -0.000007054 26 1 0.000004475 0.000005787 -0.000006981 27 1 0.000008405 -0.000007227 0.000003787 28 1 -0.000013109 0.000000680 0.000011285 29 35 0.000011129 -0.000001992 -0.000014842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042602 RMS 0.000010137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023989 RMS 0.000003912 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00408 0.00440 0.00679 0.00701 0.00798 Eigenvalues --- 0.01181 0.01417 0.01520 0.01776 0.02007 Eigenvalues --- 0.02127 0.02164 0.02170 0.02175 0.02176 Eigenvalues --- 0.02375 0.03051 0.03456 0.04028 0.04307 Eigenvalues --- 0.04883 0.04958 0.05385 0.05391 0.05542 Eigenvalues --- 0.05606 0.07071 0.07086 0.07114 0.07202 Eigenvalues --- 0.08271 0.08483 0.11455 0.11641 0.11777 Eigenvalues --- 0.13481 0.14513 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16106 0.17217 0.19236 0.21770 Eigenvalues --- 0.22106 0.23585 0.24923 0.24996 0.29034 Eigenvalues --- 0.29695 0.30254 0.31286 0.31700 0.31759 Eigenvalues --- 0.32397 0.32843 0.34290 0.34298 0.34321 Eigenvalues --- 0.34499 0.34558 0.34572 0.34576 0.34585 Eigenvalues --- 0.34636 0.35202 0.35203 0.35520 0.37331 Eigenvalues --- 0.39715 0.43789 0.45036 0.46639 0.46851 Eigenvalues --- 0.61305 Eigenvectors required to have negative eigenvalues: D73 D75 D74 D79 D81 1 0.33334 0.33334 0.33334 0.33333 0.33333 D80 D76 D78 D77 D57 1 0.33333 0.33333 0.33333 0.33333 0.00081 RFO step: Lambda0=4.078123678D-03 Lambda=-7.63096144D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037713 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84684 -0.00000 0.00000 -0.00001 -0.00001 2.84684 R2 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06843 R3 2.06759 -0.00000 0.00000 -0.00000 -0.00000 2.06758 R4 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R5 2.63195 0.00000 0.00000 -0.00000 -0.00000 2.63195 R6 2.69949 -0.00000 0.00000 -0.00002 -0.00002 2.69947 R7 2.63471 -0.00000 0.00000 -0.00001 -0.00001 2.63470 R8 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63494 -0.00000 0.00000 -0.00000 -0.00000 2.63494 R10 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R11 2.63171 -0.00000 0.00000 -0.00000 -0.00000 2.63171 R12 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R13 2.69964 -0.00000 0.00000 -0.00001 -0.00001 2.69962 R14 2.84696 -0.00001 0.00000 -0.00004 -0.00004 2.84693 R15 2.47600 -0.00002 0.00000 -0.00004 -0.00004 2.47596 R16 4.24859 0.00001 0.00000 0.00014 0.00014 4.24873 R17 4.40750 0.00001 0.00000 0.00012 0.00012 4.40762 R18 4.41978 0.00000 0.00000 -0.00031 -0.00031 4.41947 R19 4.45819 0.00001 0.00000 0.00060 0.00061 4.45879 R20 2.06792 -0.00002 0.00000 -0.00007 -0.00007 2.06785 R21 2.06830 -0.00000 0.00000 -0.00001 -0.00001 2.06829 R22 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R23 4.54629 -0.00000 0.00000 -0.00014 -0.00014 4.54614 R24 2.82010 0.00001 0.00000 0.00004 0.00004 2.82014 R25 2.02817 -0.00000 0.00000 0.00001 0.00001 2.02818 R26 2.02775 0.00001 0.00000 0.00003 0.00003 2.02778 R27 4.65280 -0.00000 0.00000 -0.00006 -0.00006 4.65274 R28 2.88575 -0.00000 0.00000 -0.00000 -0.00000 2.88575 R29 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 R30 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R31 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R32 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R33 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 A1 1.94559 -0.00000 0.00000 -0.00001 -0.00001 1.94558 A2 1.95486 -0.00000 0.00000 -0.00002 -0.00002 1.95484 A3 1.93636 0.00000 0.00000 0.00001 0.00001 1.93637 A4 1.85153 0.00000 0.00000 0.00001 0.00001 1.85154 A5 1.88799 0.00000 0.00000 0.00001 0.00001 1.88800 A6 1.88375 -0.00000 0.00000 0.00000 0.00000 1.88375 A7 2.10744 -0.00000 0.00000 0.00001 0.00001 2.10745 A8 2.08139 0.00000 0.00000 -0.00002 -0.00002 2.08137 A9 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A10 2.12203 0.00000 0.00000 0.00001 0.00001 2.12203 A11 2.07541 -0.00000 0.00000 -0.00001 -0.00001 2.07540 A12 2.08575 -0.00000 0.00000 0.00000 0.00000 2.08575 A13 2.07412 -0.00000 0.00000 -0.00001 -0.00001 2.07411 A14 2.10442 0.00000 0.00000 0.00001 0.00001 2.10443 A15 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A16 2.12180 -0.00000 0.00000 -0.00000 -0.00000 2.12180 A17 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A18 2.07575 0.00000 0.00000 0.00000 0.00000 2.07575 A19 2.09447 0.00001 0.00000 0.00002 0.00002 2.09449 A20 2.10850 -0.00001 0.00000 -0.00002 -0.00002 2.10848 A21 2.08009 0.00000 0.00000 0.00001 0.00001 2.08010 A22 2.05970 -0.00001 0.00000 -0.00002 -0.00002 2.05968 A23 2.11322 0.00000 0.00000 -0.00003 -0.00003 2.11319 A24 2.11022 0.00000 0.00000 0.00005 0.00005 2.11027 A25 2.00555 -0.00000 0.00000 -0.00001 -0.00001 2.00554 A26 1.72480 -0.00000 0.00000 -0.00005 -0.00005 1.72475 A27 1.75655 -0.00000 0.00000 0.00005 0.00005 1.75660 A28 0.93735 0.00000 0.00000 -0.00002 -0.00002 0.93733 A29 1.27899 0.00000 0.00000 0.00002 0.00002 1.27902 A30 1.15182 -0.00000 0.00000 -0.00009 -0.00009 1.15173 A31 0.80232 0.00000 0.00000 -0.00001 -0.00001 0.80231 A32 1.95458 -0.00000 0.00000 -0.00001 -0.00001 1.95457 A33 1.94567 -0.00000 0.00000 -0.00004 -0.00004 1.94563 A34 1.93644 -0.00000 0.00000 0.00001 0.00001 1.93645 A35 1.85146 -0.00000 0.00000 -0.00002 -0.00002 1.85144 A36 1.88314 0.00000 0.00000 0.00003 0.00003 1.88317 A37 1.88880 0.00000 0.00000 0.00003 0.00003 1.88883 A38 2.21001 -0.00000 0.00000 -0.00001 -0.00001 2.21000 A39 1.64490 -0.00000 0.00000 -0.00004 -0.00004 1.64485 A40 2.84498 -0.00000 0.00000 0.00000 0.00000 2.84498 A41 2.11333 -0.00000 0.00000 -0.00006 -0.00006 2.11326 A42 2.09443 -0.00001 0.00000 0.00001 0.00001 2.09444 A43 1.79316 0.00000 0.00000 0.00002 0.00002 1.79319 A44 2.05023 0.00001 0.00000 0.00005 0.00005 2.05028 A45 1.56090 -0.00000 0.00000 -0.00015 -0.00015 1.56075 A46 1.56211 0.00000 0.00000 0.00017 0.00017 1.56228 A47 2.00389 0.00000 0.00000 0.00001 0.00001 2.00390 A48 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 A49 1.90831 -0.00000 0.00000 -0.00001 -0.00001 1.90830 A50 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A51 1.93492 0.00000 0.00000 0.00000 0.00000 1.93492 A52 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A53 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A54 1.93901 -0.00000 0.00000 -0.00002 -0.00002 1.93899 A55 1.93625 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A56 1.88671 0.00000 0.00000 0.00000 0.00000 1.88672 A57 1.88207 -0.00000 0.00000 0.00000 0.00000 1.88208 A58 1.88772 0.00000 0.00000 0.00001 0.00001 1.88772 A59 1.79598 -0.00000 0.00000 -0.00004 -0.00004 1.79593 A60 1.29399 0.00000 0.00000 -0.00002 -0.00002 1.29398 A61 2.48807 0.00000 0.00000 0.00009 0.00009 2.48816 A62 3.00379 -0.00000 0.00000 -0.00003 -0.00003 3.00376 A63 3.33664 -0.00000 0.00000 0.00002 0.00002 3.33666 D1 2.11030 0.00000 0.00000 0.00000 0.00000 2.11031 D2 -1.01389 0.00000 0.00000 -0.00008 -0.00008 -1.01397 D3 -2.10132 0.00000 0.00000 -0.00000 -0.00000 -2.10132 D4 1.05768 0.00000 0.00000 -0.00009 -0.00009 1.05759 D5 0.00495 0.00000 0.00000 -0.00001 -0.00001 0.00494 D6 -3.11924 -0.00000 0.00000 -0.00009 -0.00009 -3.11934 D7 -0.48398 0.00000 0.00000 0.00020 0.00020 -0.48378 D8 1.64242 0.00000 0.00000 0.00018 0.00018 1.64261 D9 -2.62050 0.00000 0.00000 0.00020 0.00020 -2.62030 D10 -3.12363 -0.00000 0.00000 -0.00016 -0.00016 -3.12380 D11 0.01515 -0.00000 0.00000 -0.00003 -0.00003 0.01512 D12 0.00043 -0.00000 0.00000 -0.00007 -0.00007 0.00035 D13 3.13921 0.00000 0.00000 0.00005 0.00005 3.13926 D14 3.11930 0.00000 0.00000 0.00002 0.00002 3.11932 D15 -0.01219 0.00000 0.00000 -0.00002 -0.00002 -0.01220 D16 -0.00502 0.00000 0.00000 -0.00006 -0.00006 -0.00509 D17 -3.13651 -0.00000 0.00000 -0.00010 -0.00010 -3.13661 D18 0.00530 0.00000 0.00000 0.00012 0.00012 0.00542 D19 -3.14045 0.00000 0.00000 0.00009 0.00009 -3.14036 D20 -3.13346 -0.00000 0.00000 -0.00001 -0.00001 -3.13348 D21 0.00397 -0.00000 0.00000 -0.00004 -0.00004 0.00393 D22 -0.00642 -0.00000 0.00000 -0.00002 -0.00002 -0.00643 D23 3.13374 -0.00000 0.00000 -0.00003 -0.00003 3.13371 D24 3.13934 0.00000 0.00000 0.00001 0.00001 3.13935 D25 -0.00369 -0.00000 0.00000 -0.00001 -0.00001 -0.00369 D26 0.00177 -0.00000 0.00000 -0.00012 -0.00012 0.00165 D27 3.12651 0.00000 0.00000 0.00006 0.00006 3.12658 D28 -3.13839 -0.00000 0.00000 -0.00011 -0.00011 -3.13850 D29 -0.01365 0.00000 0.00000 0.00008 0.00008 -0.01357 D30 0.00395 0.00000 0.00000 0.00016 0.00016 0.00411 D31 3.13545 0.00000 0.00000 0.00020 0.00020 3.13565 D32 -3.12107 -0.00000 0.00000 -0.00002 -0.00002 -3.12109 D33 0.01044 -0.00000 0.00000 0.00002 0.00002 0.01045 D34 2.08677 0.00001 0.00000 0.00058 0.00058 2.08735 D35 -2.12507 0.00000 0.00000 0.00052 0.00052 -2.12455 D36 -0.01858 0.00000 0.00000 0.00054 0.00054 -0.01804 D37 -1.07154 0.00001 0.00000 0.00077 0.00077 -1.07077 D38 0.99981 0.00000 0.00000 0.00070 0.00070 1.00052 D39 3.10630 0.00001 0.00000 0.00073 0.00073 3.10703 D40 -1.57693 -0.00000 0.00000 -0.00007 -0.00007 -1.57700 D41 -1.18024 -0.00000 0.00000 -0.00007 -0.00007 -1.18032 D42 -1.99437 -0.00000 0.00000 -0.00006 -0.00006 -1.99442 D43 1.57506 -0.00000 0.00000 -0.00011 -0.00011 1.57495 D44 1.97175 -0.00000 0.00000 -0.00011 -0.00011 1.97164 D45 1.15763 -0.00000 0.00000 -0.00010 -0.00010 1.15753 D46 3.10949 -0.00000 0.00000 -0.00013 -0.00013 3.10936 D47 -0.00034 0.00001 0.00000 0.00146 0.00146 0.00112 D48 -0.17785 -0.00000 0.00000 -0.00014 -0.00014 -0.17799 D49 2.99550 0.00001 0.00000 0.00145 0.00145 2.99695 D50 0.24931 0.00000 0.00000 0.00020 0.00020 0.24951 D51 -0.11606 0.00000 0.00000 0.00021 0.00021 -0.11585 D52 0.73303 0.00000 0.00000 0.00019 0.00019 0.73322 D53 1.15904 0.00000 0.00000 0.00014 0.00014 1.15918 D54 -2.17759 0.00000 0.00000 0.00012 0.00012 -2.17747 D55 2.83995 0.00000 0.00000 0.00026 0.00026 2.84021 D56 -0.43866 0.00000 0.00000 -0.00023 -0.00023 -0.43889 D57 -0.87849 -0.00000 0.00000 -0.00064 -0.00064 -0.87913 D58 -1.79018 0.00000 0.00000 0.00026 0.00026 -1.78992 D59 0.32039 0.00000 0.00000 0.00026 0.00026 0.32065 D60 2.30583 0.00000 0.00000 0.00026 0.00026 2.30609 D61 -0.35369 -0.00000 0.00000 -0.00003 -0.00003 -0.35372 D62 1.75688 -0.00000 0.00000 -0.00003 -0.00003 1.75685 D63 -2.54086 -0.00000 0.00000 -0.00004 -0.00004 -2.54089 D64 3.03325 0.00000 0.00000 0.00000 0.00000 3.03325 D65 -1.13936 0.00000 0.00000 -0.00000 -0.00000 -1.13936 D66 0.84608 0.00000 0.00000 -0.00000 -0.00000 0.84608 D67 1.34189 -0.00000 0.00000 -0.00022 -0.00022 1.34168 D68 -2.83072 -0.00000 0.00000 -0.00022 -0.00022 -2.83094 D69 -0.84528 -0.00000 0.00000 -0.00022 -0.00022 -0.84550 D70 -1.11945 0.00000 0.00000 0.00056 0.00056 -1.11889 D71 1.78279 -0.00000 0.00000 0.00053 0.00053 1.78331 D72 -2.94454 0.00000 0.00000 0.00064 0.00064 -2.94390 D73 3.09062 -0.00000 0.00000 0.00106 0.00106 3.09168 D74 -1.09741 -0.00000 0.00000 0.00106 0.00106 -1.09635 D75 1.00309 -0.00000 0.00000 0.00105 0.00105 1.00414 D76 1.02425 -0.00000 0.00000 0.00106 0.00106 1.02531 D77 3.11941 -0.00000 0.00000 0.00106 0.00106 3.12047 D78 -1.06328 -0.00000 0.00000 0.00105 0.00105 -1.06223 D79 -1.01934 -0.00000 0.00000 0.00106 0.00106 -1.01828 D80 1.07582 -0.00000 0.00000 0.00106 0.00106 1.07687 D81 -3.10687 -0.00000 0.00000 0.00105 0.00105 -3.10583 D82 -0.31581 -0.00000 0.00000 -0.00025 -0.00025 -0.31607 D83 1.85070 -0.00000 0.00000 -0.00025 -0.00025 1.85045 D84 -2.33891 -0.00000 0.00000 -0.00025 -0.00025 -2.33916 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000377 0.001200 YES Predicted change in Energy= 9.752351D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000170 0.000056 -0.000036 2 6 0 -0.000100 -0.000032 1.506444 3 6 0 1.196911 0.000058 2.218464 4 6 0 1.217402 -0.021157 3.612377 5 6 0 0.006116 -0.049529 4.302440 6 6 0 -1.214817 -0.049416 3.632542 7 6 0 -1.246193 -0.021789 2.204575 8 8 0 -2.384693 -0.027896 1.556145 9 6 0 -2.513210 -0.099739 4.394953 10 1 0 -3.136770 0.778211 4.200579 11 1 0 -3.113864 -0.968041 4.106540 12 1 0 -2.332574 -0.151573 5.470757 13 1 0 0.009659 -0.073703 5.388814 14 1 0 2.158606 -0.019596 4.150057 15 1 0 2.134660 0.014570 1.669608 16 1 0 -0.523358 -0.873890 -0.400752 17 1 0 -0.513567 0.875001 -0.409901 18 1 0 1.019694 -0.004848 -0.390478 19 6 0 -3.237152 2.006399 1.120320 20 6 0 -4.418490 1.474685 0.379484 21 6 0 -4.319616 1.574848 -1.141090 22 1 0 -5.193941 1.122220 -1.613418 23 1 0 -4.261081 2.616115 -1.463246 24 1 0 -3.432686 1.053892 -1.509909 25 1 0 -4.497701 0.424494 0.678260 26 1 0 -5.324206 1.964679 0.743506 27 1 0 -2.285561 2.120406 0.637225 28 1 0 -3.259321 2.069439 2.191295 29 35 0 -3.566761 4.442937 0.991093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506480 0.000000 3 C 2.520862 1.392770 0.000000 4 C 3.812146 2.432634 1.394224 0.000000 5 C 4.302767 2.796441 2.400709 1.394348 0.000000 6 C 3.830592 2.449136 2.796157 2.432467 1.392639 7 C 2.532461 1.428498 2.443241 2.837464 2.443376 8 O 2.847531 2.385274 3.642436 4.147677 3.641233 9 C 5.063720 3.830032 4.302564 3.812619 2.521524 10 H 5.299901 4.207460 4.828571 4.465847 3.251656 11 H 5.243689 4.170500 4.804668 4.461015 3.258270 12 H 5.949175 4.602084 4.801840 4.009105 2.616267 13 H 5.389364 3.883081 3.386166 2.148751 1.086648 14 H 4.678031 3.413076 2.157845 1.083959 2.158085 15 H 2.710244 2.141037 1.086659 2.148718 3.386239 16 H 1.094569 2.162134 3.253214 4.456748 4.804157 17 H 1.094118 2.168342 3.255697 4.469683 4.830216 18 H 1.092058 2.153675 2.614958 4.007767 4.801335 19 C 3.969719 3.827971 4.989212 5.492211 4.987135 20 C 4.673341 4.792389 6.090081 6.667264 6.106550 21 C 4.737044 5.305459 6.648206 7.470023 7.140209 22 H 5.553153 6.161897 7.535619 8.349944 7.963101 23 H 5.209617 5.815431 7.084378 7.920285 7.652305 24 H 3.895183 4.689540 6.036928 7.001204 6.842974 25 H 4.568153 4.592877 5.914472 6.439724 5.800323 26 H 5.723457 5.726104 6.968515 7.413947 6.718287 27 H 3.181981 3.236530 4.373077 5.070362 4.836756 28 H 4.439183 3.921001 4.913357 5.141120 4.428323 29 Br 5.782915 5.720720 6.628589 7.048935 6.626668 6 7 8 9 10 6 C 0.000000 7 C 1.428579 0.000000 8 O 2.383379 1.310222 0.000000 9 C 1.506528 2.531633 2.842624 0.000000 10 H 2.168303 2.863270 2.865041 1.094260 0.000000 11 H 2.162158 2.828615 2.814264 1.094494 1.748933 12 H 2.153800 3.444564 3.916913 1.092095 1.767649 13 H 2.141127 3.423337 4.519333 2.711698 3.469536 14 H 3.413019 3.921423 5.231637 4.678917 5.355377 15 H 3.882809 3.423110 4.520977 5.389181 5.897198 16 H 4.174366 2.834836 2.830145 5.249534 5.543609 17 H 4.205668 2.859450 2.860362 5.294838 5.305383 18 H 4.602142 3.445116 3.921699 5.949014 6.242370 19 C 3.824588 3.041887 2.248329 3.960193 3.317607 20 C 4.813396 3.953967 2.789015 4.715177 4.090066 21 C 5.921619 4.815460 3.686162 6.059300 5.528759 22 H 6.687769 5.609861 4.388709 6.691788 6.176800 23 H 6.507828 5.431482 4.430389 6.689500 6.059775 24 H 5.707979 4.442435 3.416026 6.086353 5.724791 25 H 4.441812 3.619546 2.332411 4.245802 3.792621 26 H 5.412041 4.765603 3.643003 5.049415 4.259570 27 H 3.850525 2.850592 2.338684 4.370514 3.901735 28 H 3.278222 2.902775 2.359492 3.180900 2.391550 29 Br 5.717529 5.176037 4.658854 5.773400 4.890390 11 12 13 14 15 11 H 0.000000 12 H 1.771475 0.000000 13 H 3.492917 2.344960 0.000000 14 H 5.357274 4.683201 2.481012 0.000000 15 H 5.869513 5.867924 4.284380 2.480800 0.000000 16 H 5.199545 6.186245 5.868856 5.350945 3.484367 17 H 5.527802 6.240576 5.899059 5.360413 3.475314 18 H 6.183625 6.753762 5.867292 4.681217 2.342537 19 C 4.216635 4.939778 5.752273 6.511388 5.755473 20 C 4.643265 5.737318 6.862899 7.727114 6.836675 21 C 5.954641 7.116557 8.006247 8.515037 7.210560 22 H 6.435359 7.745677 8.805620 9.411766 8.106389 23 H 6.721964 7.711008 8.510292 8.925723 7.582105 24 H 5.977822 7.168897 7.791892 8.028084 6.494988 25 H 3.950603 5.290336 6.538640 7.520440 6.718559 26 H 4.979605 5.981245 7.360979 8.457803 7.765004 27 H 4.718129 5.341080 5.714871 6.055594 5.003870 28 H 3.593830 4.067755 5.050091 6.128194 5.795661 29 Br 6.260178 6.534535 7.247812 7.916634 7.251002 16 17 18 19 20 16 H 0.000000 17 H 1.748942 0.000000 18 H 1.770974 1.767880 0.000000 19 C 4.239623 3.322582 4.944529 0.000000 20 C 4.614826 4.028793 5.688207 1.492352 0.000000 21 C 4.577772 3.938329 5.618460 2.544001 1.527074 22 H 5.222007 4.838954 6.432350 3.476222 2.167307 23 H 5.222988 4.264373 5.992234 2.845171 2.173314 24 H 3.662071 3.124624 4.711448 2.804212 2.172252 25 H 4.318040 4.154561 5.636327 2.070465 1.094735 26 H 5.693412 5.065569 6.738696 2.121208 1.092212 27 H 3.626095 2.405716 4.061722 1.073268 2.243383 28 H 4.781986 3.966367 5.410932 1.073057 2.231605 29 Br 6.282371 4.900505 6.536597 2.462125 3.148020 21 22 23 24 25 21 C 0.000000 22 H 1.091975 0.000000 23 H 1.091535 1.767627 0.000000 24 H 1.092734 1.765616 1.768886 0.000000 25 H 2.159876 2.494667 3.073311 2.513659 0.000000 26 H 2.170914 2.506352 2.534632 3.079814 1.749153 27 H 2.756341 3.810570 2.925813 2.657730 2.787717 28 H 3.531803 4.372164 3.828582 3.841913 2.555133 29 Br 3.652250 4.523092 3.137377 4.214097 4.136714 26 27 28 29 26 H 0.000000 27 H 3.044489 0.000000 28 H 2.524048 1.834650 0.000000 29 Br 3.048225 2.675976 2.677405 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 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 -1.700828 2.379069 -0.996972 2 6 0 -2.317779 1.047616 -0.656254 3 6 0 -3.384887 0.546604 -1.397924 4 6 0 -3.982547 -0.673546 -1.085037 5 6 0 -3.498457 -1.400416 0.001941 6 6 0 -2.432964 -0.939290 0.771052 7 6 0 -1.810189 0.306872 0.454717 8 8 0 -0.810895 0.760693 1.170357 9 6 0 -1.936153 -1.729450 1.953614 10 1 0 -0.888657 -2.024260 1.838523 11 1 0 -1.986521 -1.143586 2.876729 12 1 0 -2.526992 -2.637328 2.092672 13 1 0 -3.961109 -2.349218 0.259877 14 1 0 -4.811572 -1.048566 -1.674144 15 1 0 -3.758458 1.125650 -2.238150 16 1 0 -1.759031 3.075067 -0.154192 17 1 0 -0.638408 2.287899 -1.242020 18 1 0 -2.204940 2.835745 -1.851319 19 6 0 1.226443 0.128239 0.460259 20 6 0 1.953760 0.898459 1.511394 21 6 0 2.576644 2.207411 1.031171 22 1 0 3.045877 2.737221 1.862754 23 1 0 3.339378 2.024315 0.272117 24 1 0 1.818381 2.865691 0.600158 25 1 0 1.208266 1.104066 2.286253 26 1 0 2.706276 0.256503 1.974580 27 1 0 0.880878 0.605345 -0.436881 28 1 0 0.842770 -0.849420 0.680324 29 35 0 3.057793 -0.902288 -0.822797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7965271 0.2536406 0.2412392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.4358739332 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.10D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316698/Gau-77194.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000018 0.000017 0.000011 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. Inv3: Mode=1 IEnd= 15773547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1065. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1462 1139. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 886. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1592 544. Error on total polarization charges = 0.02921 SCF Done: E(RB3LYP) = -3078.45902070 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000005542 0.000001392 0.000004043 2 6 0.000005255 -0.000003389 0.000005292 3 6 -0.000001413 0.000001712 0.000006709 4 6 -0.000002907 -0.000004877 0.000006992 5 6 -0.000007652 -0.000007102 0.000004058 6 6 -0.000003155 0.000005969 0.000001289 7 6 -0.000016172 0.000008265 -0.000003063 8 8 0.000023303 -0.000020784 -0.000008129 9 6 -0.000007377 0.000005072 0.000001596 10 1 -0.000005853 -0.000007075 -0.000008091 11 1 -0.000008815 -0.000006738 -0.000001570 12 1 -0.000009728 -0.000002334 -0.000003040 13 1 -0.000009969 -0.000002330 0.000004075 14 1 -0.000006456 -0.000002322 0.000009639 15 1 0.000000118 -0.000001111 0.000009046 16 1 0.000005380 0.000001136 0.000001512 17 1 0.000002350 0.000003002 -0.000000017 18 1 0.000005294 0.000001246 0.000006823 19 6 -0.000000956 0.000031501 -0.000005068 20 6 0.000007108 -0.000004771 -0.000006051 21 6 0.000011559 -0.000000878 -0.000006391 22 1 0.000011933 -0.000003610 -0.000007839 23 1 -0.000000891 0.000003246 -0.000004199 24 1 0.000011400 0.000009219 -0.000003015 25 1 -0.000013043 0.000004510 -0.000007198 26 1 0.000005623 0.000008111 -0.000006812 27 1 0.000003223 -0.000009998 0.000013456 28 1 -0.000011024 -0.000001369 0.000004071 29 35 0.000007324 -0.000005694 -0.000008118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031501 RMS 0.000007935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008466 RMS 0.000002530 Search for a saddle point. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00184 0.00436 0.00605 0.00695 0.00788 Eigenvalues --- 0.01181 0.01428 0.01521 0.01775 0.02007 Eigenvalues --- 0.02128 0.02164 0.02173 0.02176 0.02177 Eigenvalues --- 0.02373 0.03051 0.03453 0.04027 0.04300 Eigenvalues --- 0.04882 0.04957 0.05385 0.05391 0.05542 Eigenvalues --- 0.05606 0.07070 0.07086 0.07114 0.07201 Eigenvalues --- 0.08270 0.08483 0.11456 0.11641 0.11777 Eigenvalues --- 0.13478 0.14512 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16106 0.17217 0.19236 0.21770 Eigenvalues --- 0.22106 0.23585 0.24922 0.24996 0.29034 Eigenvalues --- 0.29695 0.30254 0.31286 0.31701 0.31759 Eigenvalues --- 0.32396 0.32843 0.34290 0.34299 0.34318 Eigenvalues --- 0.34499 0.34558 0.34572 0.34576 0.34585 Eigenvalues --- 0.34636 0.35202 0.35203 0.35520 0.37331 Eigenvalues --- 0.39715 0.43789 0.45036 0.46639 0.46851 Eigenvalues --- 0.61302 Eigenvectors required to have negative eigenvalues: D47 D49 D79 D76 D81 1 0.28103 0.27539 0.23002 0.22931 0.22905 D78 D80 D73 D77 D75 1 0.22833 0.22593 0.22555 0.22522 0.22457 RFO step: Lambda0=1.844541713D-03 Lambda=-8.61597273D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045796 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84684 0.00000 0.00000 -0.00000 -0.00000 2.84683 R2 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R3 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 R4 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R5 2.63195 -0.00000 0.00000 -0.00000 -0.00000 2.63195 R6 2.69947 0.00001 0.00000 -0.00000 -0.00000 2.69947 R7 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R8 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R9 2.63494 0.00000 0.00000 0.00000 0.00000 2.63494 R10 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R11 2.63171 0.00000 0.00000 0.00000 0.00000 2.63171 R12 2.05347 -0.00000 0.00000 -0.00000 -0.00000 2.05347 R13 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 R14 2.84693 0.00000 0.00000 0.00000 0.00000 2.84693 R15 2.47596 -0.00001 0.00000 -0.00000 -0.00000 2.47596 R16 4.24873 0.00001 0.00000 0.00001 0.00001 4.24874 R17 4.40762 0.00001 0.00000 0.00001 0.00001 4.40763 R18 4.41947 -0.00000 0.00000 0.00003 0.00003 4.41951 R19 4.45879 0.00001 0.00000 -0.00000 -0.00000 4.45879 R20 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 R21 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829 R22 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R23 4.54614 0.00000 0.00000 0.00001 0.00001 4.54615 R24 2.82014 0.00000 0.00000 0.00000 0.00000 2.82014 R25 2.02818 -0.00001 0.00000 -0.00000 -0.00000 2.02818 R26 2.02778 0.00000 0.00000 0.00000 0.00000 2.02779 R27 4.65274 -0.00001 0.00000 -0.00001 -0.00001 4.65273 R28 2.88575 -0.00000 0.00000 -0.00000 -0.00000 2.88575 R29 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R30 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R31 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R32 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R33 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 A1 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A2 1.95484 -0.00000 0.00000 -0.00001 -0.00001 1.95483 A3 1.93637 0.00000 0.00000 0.00000 0.00000 1.93637 A4 1.85154 0.00000 0.00000 0.00000 0.00000 1.85154 A5 1.88800 -0.00000 0.00000 0.00000 0.00000 1.88800 A6 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A7 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10746 A8 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A9 2.09423 0.00000 0.00000 0.00000 0.00000 2.09424 A10 2.12203 -0.00000 0.00000 -0.00000 -0.00000 2.12203 A11 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A12 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A13 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A14 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A15 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A16 2.12180 0.00000 0.00000 0.00000 0.00000 2.12180 A17 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A18 2.07575 -0.00000 0.00000 -0.00000 -0.00000 2.07575 A19 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A20 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A21 2.08010 -0.00000 0.00000 0.00000 0.00000 2.08010 A22 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 A23 2.11319 0.00000 0.00000 0.00000 0.00000 2.11319 A24 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A25 2.00554 -0.00000 0.00000 0.00000 0.00000 2.00554 A26 1.72475 -0.00000 0.00000 0.00001 0.00001 1.72475 A27 1.75660 -0.00000 0.00000 -0.00000 -0.00000 1.75660 A28 0.93733 -0.00000 0.00000 -0.00000 -0.00000 0.93733 A29 1.27902 -0.00000 0.00000 -0.00000 -0.00000 1.27901 A30 1.15173 -0.00000 0.00000 -0.00000 -0.00000 1.15173 A31 0.80231 0.00000 0.00000 -0.00000 -0.00000 0.80231 A32 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A33 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A34 1.93645 -0.00000 0.00000 0.00000 0.00000 1.93645 A35 1.85144 -0.00000 0.00000 -0.00000 -0.00000 1.85144 A36 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A37 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A38 2.21000 -0.00000 0.00000 -0.00000 -0.00000 2.21000 A39 1.64485 -0.00000 0.00000 -0.00000 -0.00000 1.64485 A40 2.84498 -0.00000 0.00000 -0.00000 -0.00000 2.84498 A41 2.11326 0.00000 0.00000 0.00000 0.00000 2.11326 A42 2.09444 -0.00001 0.00000 -0.00001 -0.00001 2.09443 A43 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A44 2.05028 0.00001 0.00000 0.00001 0.00001 2.05028 A45 1.56075 0.00000 0.00000 -0.00000 -0.00000 1.56074 A46 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A47 2.00390 -0.00000 0.00000 0.00000 0.00000 2.00390 A48 1.83754 0.00000 0.00000 0.00001 0.00001 1.83754 A49 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A50 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A51 1.93492 0.00000 0.00000 -0.00000 -0.00000 1.93492 A52 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A53 1.93016 -0.00000 0.00000 -0.00000 -0.00000 1.93016 A54 1.93899 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A55 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A56 1.88672 0.00000 0.00000 -0.00000 -0.00000 1.88672 A57 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 A58 1.88772 0.00000 0.00000 0.00000 0.00000 1.88772 A59 1.79593 -0.00000 0.00000 0.00000 0.00000 1.79593 A60 1.29398 0.00000 0.00000 0.00001 0.00001 1.29399 A61 2.48816 0.00001 0.00000 0.00001 0.00001 2.48817 A62 3.00376 -0.00000 0.00000 0.00000 0.00000 3.00376 A63 3.33666 0.00000 0.00000 0.00000 0.00000 3.33666 D1 2.11031 0.00000 0.00000 0.00006 0.00006 2.11037 D2 -1.01397 -0.00000 0.00000 0.00005 0.00005 -1.01392 D3 -2.10132 0.00000 0.00000 0.00006 0.00006 -2.10126 D4 1.05759 0.00000 0.00000 0.00005 0.00005 1.05763 D5 0.00494 -0.00000 0.00000 0.00006 0.00006 0.00500 D6 -3.11934 -0.00000 0.00000 0.00004 0.00004 -3.11929 D7 -0.48378 -0.00000 0.00000 -0.00011 -0.00011 -0.48389 D8 1.64261 0.00000 0.00000 -0.00011 -0.00011 1.64250 D9 -2.62030 0.00000 0.00000 -0.00011 -0.00011 -2.62040 D10 -3.12380 -0.00000 0.00000 -0.00002 -0.00002 -3.12382 D11 0.01512 -0.00000 0.00000 -0.00001 -0.00001 0.01510 D12 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00035 D13 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13927 D14 3.11932 0.00000 0.00000 0.00002 0.00002 3.11934 D15 -0.01220 0.00000 0.00000 0.00002 0.00002 -0.01218 D16 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D17 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13661 D18 0.00542 -0.00000 0.00000 0.00001 0.00001 0.00543 D19 -3.14036 -0.00000 0.00000 0.00001 0.00001 -3.14035 D20 -3.13348 -0.00000 0.00000 -0.00001 -0.00001 -3.13348 D21 0.00393 0.00000 0.00000 -0.00000 -0.00000 0.00393 D22 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D23 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D24 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D25 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D26 0.00165 -0.00000 0.00000 -0.00001 -0.00001 0.00164 D27 3.12658 -0.00000 0.00000 0.00000 0.00000 3.12658 D28 -3.13850 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D29 -0.01357 -0.00000 0.00000 0.00001 0.00001 -0.01357 D30 0.00411 -0.00000 0.00000 0.00001 0.00001 0.00412 D31 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D32 -3.12109 0.00000 0.00000 -0.00000 -0.00000 -3.12110 D33 0.01045 0.00000 0.00000 -0.00001 -0.00001 0.01044 D34 2.08735 0.00000 0.00000 -0.00002 -0.00002 2.08732 D35 -2.12455 0.00000 0.00000 -0.00002 -0.00002 -2.12457 D36 -0.01804 0.00000 0.00000 -0.00002 -0.00002 -0.01806 D37 -1.07077 0.00000 0.00000 -0.00001 -0.00001 -1.07078 D38 1.00052 0.00000 0.00000 -0.00001 -0.00001 1.00051 D39 3.10703 0.00000 0.00000 -0.00001 -0.00001 3.10701 D40 -1.57700 0.00000 0.00000 -0.00001 -0.00001 -1.57701 D41 -1.18032 -0.00000 0.00000 -0.00001 -0.00001 -1.18032 D42 -1.99442 -0.00000 0.00000 -0.00001 -0.00001 -1.99443 D43 1.57495 0.00000 0.00000 -0.00000 -0.00000 1.57495 D44 1.97164 -0.00000 0.00000 -0.00000 -0.00000 1.97164 D45 1.15753 -0.00000 0.00000 0.00000 0.00000 1.15753 D46 3.10936 0.00000 0.00000 0.00001 0.00001 3.10937 D47 0.00112 0.00001 0.00000 -0.00002 -0.00002 0.00109 D48 -0.17799 -0.00000 0.00000 0.00001 0.00001 -0.17798 D49 2.99695 0.00000 0.00000 -0.00003 -0.00003 2.99692 D50 0.24951 0.00000 0.00000 -0.00001 -0.00001 0.24950 D51 -0.11585 0.00000 0.00000 -0.00001 -0.00001 -0.11586 D52 0.73322 0.00000 0.00000 -0.00001 -0.00001 0.73321 D53 1.15918 0.00000 0.00000 -0.00003 -0.00003 1.15915 D54 -2.17747 -0.00000 0.00000 -0.00003 -0.00003 -2.17751 D55 2.84021 0.00000 0.00000 -0.00004 -0.00004 2.84017 D56 -0.43889 0.00000 0.00000 0.00010 0.00010 -0.43879 D57 -0.87913 -0.00000 0.00000 0.00015 0.00015 -0.87898 D58 -1.78992 0.00000 0.00000 -0.00001 -0.00001 -1.78994 D59 0.32065 0.00000 0.00000 -0.00001 -0.00001 0.32064 D60 2.30609 0.00000 0.00000 -0.00001 -0.00001 2.30607 D61 -0.35372 -0.00000 0.00000 -0.00000 -0.00000 -0.35372 D62 1.75685 -0.00000 0.00000 0.00000 0.00000 1.75685 D63 -2.54089 -0.00000 0.00000 0.00000 0.00000 -2.54089 D64 3.03325 0.00000 0.00000 -0.00000 -0.00000 3.03325 D65 -1.13936 0.00000 0.00000 -0.00000 -0.00000 -1.13937 D66 0.84608 0.00000 0.00000 -0.00000 -0.00000 0.84607 D67 1.34168 0.00000 0.00000 -0.00000 -0.00000 1.34168 D68 -2.83094 -0.00000 0.00000 -0.00000 -0.00000 -2.83094 D69 -0.84550 -0.00000 0.00000 -0.00000 -0.00000 -0.84550 D70 -1.11889 0.00001 0.00000 -0.00006 -0.00006 -1.11895 D71 1.78331 -0.00000 0.00000 -0.00006 -0.00006 1.78326 D72 -2.94390 0.00000 0.00000 -0.00006 -0.00006 -2.94396 D73 3.09168 -0.00000 0.00000 -0.00185 -0.00185 3.08983 D74 -1.09635 -0.00001 0.00000 -0.00185 -0.00185 -1.09820 D75 1.00414 -0.00000 0.00000 -0.00185 -0.00185 1.00229 D76 1.02531 -0.00001 0.00000 -0.00185 -0.00185 1.02345 D77 3.12047 -0.00001 0.00000 -0.00185 -0.00185 3.11861 D78 -1.06223 -0.00001 0.00000 -0.00185 -0.00185 -1.06409 D79 -1.01828 -0.00000 0.00000 -0.00185 -0.00185 -1.02014 D80 1.07687 -0.00001 0.00000 -0.00185 -0.00185 1.07502 D81 -3.10583 -0.00000 0.00000 -0.00185 -0.00185 -3.10768 D82 -0.31607 -0.00000 0.00000 0.00001 0.00001 -0.31606 D83 1.85045 -0.00000 0.00000 0.00001 0.00001 1.85046 D84 -2.33916 -0.00000 0.00000 0.00001 0.00001 -2.33915 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003514 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-2.678082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000199 -0.000018 -0.000038 2 6 0 -0.000118 -0.000109 1.506442 3 6 0 1.196897 -0.000061 2.218455 4 6 0 1.217394 -0.021255 3.612368 5 6 0 0.006110 -0.049568 4.302437 6 6 0 -1.214827 -0.049422 3.632544 7 6 0 -1.246208 -0.021808 2.204577 8 8 0 -2.384711 -0.027884 1.556152 9 6 0 -2.513218 -0.099678 4.394963 10 1 0 -3.136734 0.778303 4.200589 11 1 0 -3.113920 -0.967950 4.106554 12 1 0 -2.332580 -0.151521 5.470766 13 1 0 0.009656 -0.073724 5.388811 14 1 0 2.158601 -0.019721 4.150044 15 1 0 2.134645 0.014410 1.669594 16 1 0 -0.523476 -0.873910 -0.400754 17 1 0 -0.513517 0.874982 -0.409884 18 1 0 1.019660 -0.005014 -0.390490 19 6 0 -3.237108 2.006440 1.120308 20 6 0 -4.418472 1.474757 0.379493 21 6 0 -4.319621 1.574912 -1.141083 22 1 0 -5.193074 1.120642 -1.613448 23 1 0 -4.262940 2.616245 -1.463360 24 1 0 -3.431710 1.055520 -1.509746 25 1 0 -4.497714 0.424568 0.678272 26 1 0 -5.324168 1.964779 0.743527 27 1 0 -2.285522 2.120420 0.637198 28 1 0 -3.259265 2.069486 2.191283 29 35 0 -3.566646 4.442983 0.991073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506479 0.000000 3 C 2.520863 1.392770 0.000000 4 C 3.812146 2.432634 1.394224 0.000000 5 C 4.302765 2.796439 2.400709 1.394348 0.000000 6 C 3.830589 2.449135 2.796158 2.432468 1.392639 7 C 2.532457 1.428498 2.443242 2.837466 2.443376 8 O 2.847525 2.385273 3.642436 4.147678 3.641233 9 C 5.063717 3.830032 4.302565 3.812620 2.521525 10 H 5.299897 4.207460 4.828568 4.465841 3.251648 11 H 5.243686 4.170499 4.804672 4.461024 3.258279 12 H 5.949172 4.602083 4.801841 4.009106 2.616268 13 H 5.389362 3.883079 3.386166 2.148752 1.086648 14 H 4.678032 3.413075 2.157845 1.083959 2.158085 15 H 2.710247 2.141037 1.086659 2.148719 3.386239 16 H 1.094569 2.162135 3.253237 4.456770 4.804165 17 H 1.094118 2.168333 3.255670 4.469654 4.830194 18 H 1.092058 2.153676 2.614963 4.007772 4.801337 19 C 3.969714 3.827982 4.989226 5.492222 4.987141 20 C 4.673343 4.792400 6.090094 6.667272 6.106553 21 C 4.737066 5.305487 6.648234 7.470046 7.140224 22 H 5.552020 6.160892 7.534666 8.349083 7.962324 23 H 5.211248 5.816931 7.085947 7.921710 7.653480 24 H 3.894694 4.689090 6.036368 7.000690 6.842608 25 H 4.568152 4.592884 5.914480 6.439731 5.800328 26 H 5.723457 5.726110 6.968523 7.413947 6.718281 27 H 3.181984 3.236557 4.373106 5.070387 4.836776 28 H 4.439171 3.921004 4.913364 5.141124 4.428322 29 Br 5.782915 5.720735 6.628609 7.048947 6.626669 6 7 8 9 10 6 C 0.000000 7 C 1.428579 0.000000 8 O 2.383380 1.310222 0.000000 9 C 1.506529 2.531634 2.842625 0.000000 10 H 2.168302 2.863273 2.865053 1.094259 0.000000 11 H 2.162159 2.828612 2.814253 1.094495 1.748932 12 H 2.153800 3.444564 3.916913 1.092094 1.767650 13 H 2.141127 3.423337 4.519333 2.711698 3.469524 14 H 3.413020 3.921424 5.231637 4.678918 5.355369 15 H 3.882809 3.423110 4.520977 5.389182 5.897195 16 H 4.174355 2.834814 2.830095 5.249515 5.543581 17 H 4.205661 2.859454 2.860390 5.294839 5.305382 18 H 4.602142 3.445114 3.921693 5.949012 6.242372 19 C 3.824594 3.041893 2.248337 3.960191 3.317609 20 C 4.813399 3.953973 2.789021 4.715171 4.090071 21 C 5.921632 4.815478 3.686178 6.059302 5.528768 22 H 6.686997 5.608944 4.387753 6.691174 6.176468 23 H 6.508841 5.432657 4.431322 6.690120 6.060255 24 H 5.707767 4.442212 3.416094 6.086353 5.724665 25 H 4.441817 3.619551 2.332416 4.245804 3.792640 26 H 5.412034 4.765601 3.643003 5.049396 4.259562 27 H 3.850546 2.850613 2.338702 4.370524 3.901743 28 H 3.278221 2.902772 2.359491 3.180890 2.391543 29 Br 5.717528 5.176040 4.658856 5.773383 4.890368 11 12 13 14 15 11 H 0.000000 12 H 1.771474 0.000000 13 H 3.492929 2.344961 0.000000 14 H 5.357285 4.683202 2.481012 0.000000 15 H 5.869518 5.867925 4.284381 2.480801 0.000000 16 H 5.199526 6.186230 5.868866 5.350975 3.484402 17 H 5.527812 6.240572 5.899035 5.360378 3.475280 18 H 6.183618 6.753762 5.867295 4.681223 2.342544 19 C 4.216615 4.939783 5.752276 6.511398 5.755487 20 C 4.643238 5.737316 6.862899 7.727122 6.836689 21 C 5.954625 7.116562 8.006258 8.515060 7.210591 22 H 6.434557 7.745122 8.804916 9.410919 8.105404 23 H 6.722398 7.711610 8.511361 8.927195 7.583801 24 H 5.978147 7.168862 7.791552 8.027511 6.494337 25 H 3.950584 5.290339 6.538644 7.520447 6.718566 26 H 4.979563 5.981230 7.360967 8.457803 7.765013 27 H 4.718125 5.341097 5.714888 6.055619 5.003898 28 H 3.593801 4.067754 5.050087 6.128197 5.795667 29 Br 6.260142 6.534527 7.247806 7.916646 7.251025 16 17 18 19 20 16 H 0.000000 17 H 1.748944 0.000000 18 H 1.770976 1.767881 0.000000 19 C 4.239558 3.322594 4.944546 0.000000 20 C 4.614761 4.028836 5.688223 1.492353 0.000000 21 C 4.577722 3.938398 5.618494 2.544001 1.527073 22 H 5.220538 4.838095 6.431236 3.476185 2.167306 23 H 5.224357 4.266144 5.993990 2.845968 2.173313 24 H 3.662019 3.123801 4.710855 2.803445 2.172253 25 H 4.317975 4.154609 5.636329 2.070469 1.094735 26 H 5.693345 5.065607 6.738712 2.121207 1.092213 27 H 3.626039 2.405721 4.061753 1.073268 2.243384 28 H 4.781922 3.966364 5.410943 1.073058 2.231603 29 Br 6.282310 4.900501 6.536635 2.462120 3.148016 21 22 23 24 25 21 C 0.000000 22 H 1.091975 0.000000 23 H 1.091535 1.767627 0.000000 24 H 1.092734 1.765616 1.768886 0.000000 25 H 2.159875 2.493997 3.073296 2.514336 0.000000 26 H 2.170914 2.507007 2.533962 3.079836 1.749153 27 H 2.756342 3.810357 2.927177 2.656525 2.787722 28 H 3.531802 4.372173 3.829194 3.841286 2.555135 29 Br 3.652245 4.524019 3.137839 4.212743 4.136712 26 27 28 29 26 H 0.000000 27 H 3.044487 0.000000 28 H 2.524042 1.834653 0.000000 29 Br 3.048222 2.675969 2.677401 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 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 -1.700831 2.379064 -0.996972 2 6 0 -2.317793 1.047620 -0.656246 3 6 0 -3.384909 0.546612 -1.397908 4 6 0 -3.982560 -0.673544 -1.085026 5 6 0 -3.498457 -1.400419 0.001943 6 6 0 -2.432963 -0.939291 0.771052 7 6 0 -1.810192 0.306873 0.454718 8 8 0 -0.810898 0.760697 1.170355 9 6 0 -1.936137 -1.729459 1.953603 10 1 0 -0.888646 -2.024277 1.838491 11 1 0 -1.986481 -1.143597 2.876722 12 1 0 -2.526982 -2.637332 2.092671 13 1 0 -3.961101 -2.349226 0.259876 14 1 0 -4.811586 -1.048565 -1.674130 15 1 0 -3.758485 1.125660 -2.238130 16 1 0 -1.758966 3.075048 -0.154175 17 1 0 -0.638429 2.287862 -1.242082 18 1 0 -2.204978 2.835770 -1.851282 19 6 0 1.226447 0.128247 0.460249 20 6 0 1.953764 0.898459 1.511391 21 6 0 2.576663 2.207406 1.031174 22 1 0 3.044269 2.738110 1.863104 23 1 0 3.340709 2.024175 0.273474 24 1 0 1.818711 2.864928 0.598460 25 1 0 1.208270 1.104072 2.286249 26 1 0 2.706271 0.256494 1.974578 27 1 0 0.880892 0.605356 -0.436892 28 1 0 0.842769 -0.849411 0.680315 29 35 0 3.057793 -0.902287 -0.822799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7965293 0.2536402 0.2412386 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.4355656361 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.10D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316698/Gau-77194.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000002 0.000001 -0.000001 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. Inv3: Mode=1 IEnd= 15759792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 691. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1642 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 691. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1606 749. Error on total polarization charges = 0.02921 SCF Done: E(RB3LYP) = -3078.45902075 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000005735 0.000000597 0.000004241 2 6 0.000005346 -0.000003159 0.000005287 3 6 -0.000001531 0.000002476 0.000006741 4 6 -0.000003067 -0.000005026 0.000007073 5 6 -0.000007639 -0.000007543 0.000003987 6 6 -0.000003200 0.000006932 0.000001513 7 6 -0.000016004 0.000006598 -0.000002606 8 8 0.000023245 -0.000020202 -0.000008677 9 6 -0.000007299 0.000003986 0.000001249 10 1 -0.000006101 -0.000006678 -0.000007927 11 1 -0.000008460 -0.000006481 -0.000001538 12 1 -0.000009749 -0.000002088 -0.000002951 13 1 -0.000009945 -0.000002348 0.000004092 14 1 -0.000006470 -0.000002412 0.000009651 15 1 0.000000090 -0.000001311 0.000009068 16 1 0.000005562 0.000001419 0.000001594 17 1 0.000002311 0.000003181 -0.000001020 18 1 0.000005274 0.000001465 0.000006871 19 6 -0.000006066 0.000035966 -0.000002699 20 6 0.000011254 -0.000007862 -0.000006686 21 6 0.000006024 0.000004530 -0.000005215 22 1 0.000009523 0.000000572 -0.000007729 23 1 0.000007055 0.000001993 -0.000004963 24 1 0.000008992 0.000004625 -0.000003346 25 1 -0.000007151 0.000004552 -0.000006471 26 1 0.000002599 0.000004044 -0.000007722 27 1 0.000003250 -0.000011046 0.000013565 28 1 -0.000010682 -0.000000993 0.000003410 29 35 0.000007104 -0.000005787 -0.000008793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035966 RMS 0.000007945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007918 RMS 0.000002219 Search for a saddle point. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00165 0.00205 0.00517 0.00696 0.00785 Eigenvalues --- 0.01181 0.01442 0.01522 0.01774 0.02009 Eigenvalues --- 0.02128 0.02164 0.02174 0.02176 0.02181 Eigenvalues --- 0.02372 0.03050 0.03449 0.04027 0.04292 Eigenvalues --- 0.04882 0.04955 0.05385 0.05392 0.05542 Eigenvalues --- 0.05606 0.07069 0.07086 0.07114 0.07201 Eigenvalues --- 0.08269 0.08482 0.11456 0.11640 0.11777 Eigenvalues --- 0.13475 0.14510 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16107 0.17216 0.19236 0.21770 Eigenvalues --- 0.22106 0.23586 0.24921 0.24996 0.29036 Eigenvalues --- 0.29695 0.30254 0.31286 0.31702 0.31759 Eigenvalues --- 0.32396 0.32843 0.34290 0.34299 0.34316 Eigenvalues --- 0.34499 0.34558 0.34572 0.34576 0.34585 Eigenvalues --- 0.34636 0.35202 0.35203 0.35520 0.37332 Eigenvalues --- 0.39715 0.43789 0.45037 0.46639 0.46851 Eigenvalues --- 0.61299 Eigenvectors required to have negative eigenvalues: D47 D49 D57 D34 D72 1 -0.40419 -0.39637 0.26923 -0.22802 -0.22709 D35 D70 D36 D37 D38 1 -0.22361 -0.22009 -0.21896 -0.20896 -0.20455 RFO step: Lambda0=1.649232595D-03 Lambda=-1.78527549D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024433 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R2 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 R3 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 R4 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R5 2.63195 -0.00000 0.00000 -0.00000 -0.00000 2.63195 R6 2.69947 0.00001 0.00000 0.00000 0.00000 2.69947 R7 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R8 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R9 2.63494 0.00000 0.00000 0.00000 0.00000 2.63494 R10 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R11 2.63171 0.00000 0.00000 0.00000 0.00000 2.63171 R12 2.05347 -0.00000 0.00000 0.00000 0.00000 2.05347 R13 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 R14 2.84693 0.00000 0.00000 0.00000 0.00000 2.84693 R15 2.47596 -0.00001 0.00000 -0.00000 -0.00000 2.47596 R16 4.24874 0.00001 0.00000 0.00004 0.00004 4.24878 R17 4.40763 0.00001 0.00000 0.00004 0.00004 4.40766 R18 4.41951 -0.00000 0.00000 0.00031 0.00031 4.41981 R19 4.45879 0.00001 0.00000 -0.00028 -0.00028 4.45851 R20 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 R21 2.06829 0.00000 0.00000 0.00000 0.00000 2.06830 R22 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R23 4.54615 0.00000 0.00000 0.00008 0.00008 4.54623 R24 2.82014 -0.00000 0.00000 -0.00001 -0.00001 2.82013 R25 2.02818 -0.00001 0.00000 -0.00001 -0.00001 2.02818 R26 2.02779 0.00000 0.00000 0.00000 0.00000 2.02779 R27 4.65273 -0.00001 0.00000 -0.00003 -0.00003 4.65271 R28 2.88575 -0.00000 0.00000 -0.00000 -0.00000 2.88575 R29 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R30 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R31 2.06353 -0.00000 0.00000 0.00000 0.00000 2.06353 R32 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R33 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 A1 1.94558 0.00000 0.00000 0.00001 0.00001 1.94559 A2 1.95483 -0.00000 0.00000 -0.00003 -0.00003 1.95480 A3 1.93637 0.00000 0.00000 0.00000 0.00000 1.93638 A4 1.85154 0.00000 0.00000 0.00002 0.00002 1.85156 A5 1.88800 -0.00000 0.00000 0.00001 0.00001 1.88801 A6 1.88375 0.00000 0.00000 -0.00001 -0.00001 1.88375 A7 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A8 2.08137 -0.00000 0.00000 -0.00001 -0.00001 2.08136 A9 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A10 2.12203 -0.00000 0.00000 -0.00000 -0.00000 2.12203 A11 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A12 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A13 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A14 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A15 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A16 2.12180 0.00000 0.00000 0.00000 0.00000 2.12180 A17 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A18 2.07575 -0.00000 0.00000 -0.00000 -0.00000 2.07575 A19 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A20 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A21 2.08010 -0.00000 0.00000 -0.00000 -0.00000 2.08010 A22 2.05968 -0.00000 0.00000 -0.00001 -0.00001 2.05968 A23 2.11319 0.00000 0.00000 0.00001 0.00001 2.11320 A24 2.11027 -0.00000 0.00000 -0.00001 -0.00001 2.11026 A25 2.00554 -0.00000 0.00000 -0.00000 -0.00000 2.00554 A26 1.72475 -0.00000 0.00000 0.00004 0.00004 1.72479 A27 1.75660 -0.00000 0.00000 -0.00003 -0.00003 1.75657 A28 0.93733 -0.00000 0.00000 0.00000 0.00000 0.93733 A29 1.27901 -0.00000 0.00000 -0.00004 -0.00004 1.27897 A30 1.15173 -0.00000 0.00000 0.00003 0.00003 1.15176 A31 0.80231 0.00000 0.00000 0.00001 0.00001 0.80231 A32 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A33 1.94563 0.00000 0.00000 0.00000 0.00000 1.94564 A34 1.93645 -0.00000 0.00000 -0.00000 -0.00000 1.93645 A35 1.85144 -0.00000 0.00000 -0.00000 -0.00000 1.85144 A36 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A37 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A38 2.21000 -0.00000 0.00000 0.00000 0.00000 2.21000 A39 1.64485 -0.00000 0.00000 0.00001 0.00001 1.64487 A40 2.84498 -0.00000 0.00000 -0.00000 -0.00000 2.84497 A41 2.11326 0.00000 0.00000 0.00001 0.00001 2.11327 A42 2.09443 -0.00001 0.00000 -0.00004 -0.00004 2.09439 A43 1.79319 0.00000 0.00000 -0.00000 -0.00000 1.79319 A44 2.05028 0.00001 0.00000 0.00003 0.00003 2.05031 A45 1.56074 0.00000 0.00000 0.00008 0.00008 1.56082 A46 1.56228 0.00000 0.00000 -0.00007 -0.00007 1.56221 A47 2.00390 0.00000 0.00000 0.00001 0.00001 2.00390 A48 1.83754 0.00000 0.00000 0.00003 0.00003 1.83757 A49 1.90830 -0.00000 0.00000 -0.00002 -0.00002 1.90828 A50 1.91704 -0.00000 0.00000 0.00001 0.00001 1.91705 A51 1.93492 0.00000 0.00000 -0.00002 -0.00002 1.93491 A52 1.85397 -0.00000 0.00000 -0.00001 -0.00001 1.85396 A53 1.93016 -0.00000 0.00000 0.00000 0.00000 1.93016 A54 1.93898 0.00000 0.00000 0.00001 0.00001 1.93900 A55 1.93624 -0.00000 0.00000 -0.00001 -0.00001 1.93623 A56 1.88672 0.00000 0.00000 0.00001 0.00001 1.88673 A57 1.88208 0.00000 0.00000 -0.00000 -0.00000 1.88207 A58 1.88772 -0.00000 0.00000 -0.00001 -0.00001 1.88771 A59 1.79593 -0.00000 0.00000 0.00002 0.00002 1.79595 A60 1.29399 0.00000 0.00000 0.00003 0.00003 1.29402 A61 2.48817 0.00001 0.00000 0.00002 0.00002 2.48819 A62 3.00376 -0.00000 0.00000 0.00000 0.00000 3.00376 A63 3.33666 0.00000 0.00000 -0.00000 -0.00000 3.33666 D1 2.11037 0.00000 0.00000 0.00025 0.00025 2.11062 D2 -1.01392 -0.00000 0.00000 0.00022 0.00022 -1.01371 D3 -2.10126 0.00000 0.00000 0.00026 0.00026 -2.10100 D4 1.05763 0.00000 0.00000 0.00022 0.00022 1.05786 D5 0.00500 -0.00000 0.00000 0.00023 0.00023 0.00523 D6 -3.11929 -0.00000 0.00000 0.00020 0.00020 -3.11910 D7 -0.48389 0.00000 0.00000 -0.00050 -0.00050 -0.48439 D8 1.64250 0.00000 0.00000 -0.00049 -0.00049 1.64201 D9 -2.62040 0.00000 0.00000 -0.00048 -0.00048 -2.62088 D10 -3.12382 -0.00000 0.00000 -0.00006 -0.00006 -3.12388 D11 0.01510 -0.00000 0.00000 -0.00004 -0.00004 0.01506 D12 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00033 D13 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D14 3.11934 0.00000 0.00000 0.00008 0.00008 3.11941 D15 -0.01218 0.00000 0.00000 0.00010 0.00010 -0.01208 D16 -0.00509 0.00000 0.00000 0.00004 0.00004 -0.00505 D17 -3.13661 0.00000 0.00000 0.00007 0.00007 -3.13654 D18 0.00543 -0.00000 0.00000 -0.00001 -0.00001 0.00542 D19 -3.14035 -0.00000 0.00000 0.00001 0.00001 -3.14035 D20 -3.13348 -0.00000 0.00000 -0.00002 -0.00002 -3.13351 D21 0.00393 0.00000 0.00000 -0.00001 -0.00001 0.00392 D22 -0.00643 0.00000 0.00000 0.00002 0.00002 -0.00641 D23 3.13371 0.00000 0.00000 0.00001 0.00001 3.13372 D24 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D25 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D26 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D27 3.12658 -0.00000 0.00000 -0.00001 -0.00001 3.12657 D28 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13850 D29 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D30 0.00412 -0.00000 0.00000 -0.00003 -0.00003 0.00409 D31 3.13565 -0.00000 0.00000 -0.00006 -0.00006 3.13560 D32 -3.12110 0.00000 0.00000 -0.00002 -0.00002 -3.12111 D33 0.01044 0.00000 0.00000 -0.00004 -0.00004 0.01040 D34 2.08732 0.00000 0.00000 -0.00037 -0.00037 2.08695 D35 -2.12457 0.00000 0.00000 -0.00037 -0.00037 -2.12494 D36 -0.01806 0.00000 0.00000 -0.00037 -0.00037 -0.01844 D37 -1.07078 0.00000 0.00000 -0.00038 -0.00038 -1.07117 D38 1.00051 0.00000 0.00000 -0.00038 -0.00038 1.00012 D39 3.10701 0.00000 0.00000 -0.00039 -0.00039 3.10663 D40 -1.57701 0.00000 0.00000 0.00000 0.00000 -1.57701 D41 -1.18032 -0.00000 0.00000 0.00000 0.00000 -1.18032 D42 -1.99443 -0.00000 0.00000 -0.00001 -0.00001 -1.99444 D43 1.57495 0.00000 0.00000 0.00003 0.00003 1.57498 D44 1.97164 -0.00000 0.00000 0.00003 0.00003 1.97167 D45 1.15753 -0.00000 0.00000 0.00002 0.00002 1.15755 D46 3.10937 -0.00000 0.00000 0.00008 0.00008 3.10945 D47 0.00109 0.00001 0.00000 -0.00083 -0.00083 0.00026 D48 -0.17798 -0.00000 0.00000 0.00009 0.00009 -0.17790 D49 2.99692 0.00000 0.00000 -0.00082 -0.00082 2.99610 D50 0.24950 0.00000 0.00000 -0.00012 -0.00012 0.24938 D51 -0.11586 0.00000 0.00000 -0.00013 -0.00013 -0.11600 D52 0.73321 0.00000 0.00000 -0.00011 -0.00011 0.73310 D53 1.15915 0.00000 0.00000 -0.00017 -0.00017 1.15898 D54 -2.17751 -0.00000 0.00000 -0.00017 -0.00017 -2.17768 D55 2.84017 0.00000 0.00000 -0.00025 -0.00025 2.83992 D56 -0.43879 0.00000 0.00000 0.00049 0.00049 -0.43831 D57 -0.87898 -0.00000 0.00000 0.00089 0.00089 -0.87809 D58 -1.78994 0.00000 0.00000 -0.00020 -0.00020 -1.79013 D59 0.32064 0.00000 0.00000 -0.00015 -0.00015 0.32048 D60 2.30607 0.00000 0.00000 -0.00016 -0.00016 2.30592 D61 -0.35372 -0.00000 0.00000 -0.00002 -0.00002 -0.35374 D62 1.75685 -0.00000 0.00000 0.00002 0.00002 1.75688 D63 -2.54089 -0.00000 0.00000 0.00002 0.00002 -2.54088 D64 3.03325 0.00000 0.00000 -0.00002 -0.00002 3.03323 D65 -1.13937 0.00000 0.00000 0.00003 0.00003 -1.13934 D66 0.84607 0.00000 0.00000 0.00002 0.00002 0.84610 D67 1.34168 -0.00000 0.00000 0.00007 0.00007 1.34175 D68 -2.83094 -0.00000 0.00000 0.00012 0.00012 -2.83082 D69 -0.84550 -0.00000 0.00000 0.00011 0.00011 -0.84539 D70 -1.11895 0.00001 0.00000 -0.00049 -0.00049 -1.11944 D71 1.78326 -0.00000 0.00000 -0.00050 -0.00050 1.78276 D72 -2.94396 0.00000 0.00000 -0.00054 -0.00054 -2.94450 D73 3.08983 -0.00000 0.00000 -0.00067 -0.00067 3.08916 D74 -1.09820 -0.00000 0.00000 -0.00065 -0.00065 -1.09884 D75 1.00229 -0.00000 0.00000 -0.00066 -0.00066 1.00163 D76 1.02345 -0.00000 0.00000 -0.00073 -0.00073 1.02273 D77 3.11861 -0.00000 0.00000 -0.00070 -0.00070 3.11791 D78 -1.06409 -0.00000 0.00000 -0.00072 -0.00072 -1.06480 D79 -1.02014 -0.00000 0.00000 -0.00071 -0.00071 -1.02085 D80 1.07502 -0.00000 0.00000 -0.00069 -0.00069 1.07433 D81 -3.10768 -0.00000 0.00000 -0.00070 -0.00070 -3.10838 D82 -0.31606 -0.00000 0.00000 0.00015 0.00015 -0.31591 D83 1.85046 -0.00000 0.00000 0.00018 0.00018 1.85065 D84 -2.33915 -0.00000 0.00000 0.00017 0.00017 -2.33898 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy= 3.045954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3928 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4285 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3943 -DE/DX = 0.0 ! ! R10 R(4,14) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4286 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5065 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3102 -DE/DX = 0.0 ! ! R16 R(8,19) 2.2483 -DE/DX = 0.0 ! ! R17 R(8,25) 2.3324 -DE/DX = 0.0 ! ! R18 R(8,27) 2.3387 -DE/DX = 0.0 ! ! R19 R(8,28) 2.3595 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R21 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R22 R(9,12) 1.0921 -DE/DX = 0.0 ! ! R23 R(17,27) 2.4057 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4924 -DE/DX = 0.0 ! ! R25 R(19,27) 1.0733 -DE/DX = 0.0 ! ! R26 R(19,28) 1.0731 -DE/DX = 0.0 ! ! R27 R(19,29) 2.4621 -DE/DX = 0.0 ! ! R28 R(20,21) 1.5271 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0947 -DE/DX = 0.0 ! ! R30 R(20,26) 1.0922 -DE/DX = 0.0 ! ! R31 R(21,22) 1.092 -DE/DX = 0.0 ! ! R32 R(21,23) 1.0915 -DE/DX = 0.0 ! ! R33 R(21,24) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.4736 -DE/DX = 0.0 ! ! A2 A(2,1,17) 112.0036 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.946 -DE/DX = 0.0 ! ! A4 A(16,1,17) 106.0854 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.1746 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.9311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7483 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.2534 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.9908 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5835 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.9117 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.5046 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8378 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.5748 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.587 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.5701 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.4982 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.9317 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0052 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.8069 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.1812 -DE/DX = 0.0 ! ! A22 A(2,7,6) 118.0111 -DE/DX = 0.0 ! ! A23 A(2,7,8) 121.0768 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.9095 -DE/DX = 0.0 ! ! A25 A(7,8,19) 114.9088 -DE/DX = 0.0 ! ! A26 A(7,8,27) 98.821 -DE/DX = 0.0 ! ! A27 A(7,8,28) 100.6457 -DE/DX = 0.0 ! ! A28 A(19,8,25) 53.7052 -DE/DX = 0.0 ! ! A29 A(25,8,27) 73.2819 -DE/DX = 0.0 ! ! A30 A(25,8,28) 65.9895 -DE/DX = 0.0 ! ! A31 A(27,8,28) 45.9688 -DE/DX = 0.0 ! ! A32 A(6,9,10) 111.9887 -DE/DX = 0.0 ! ! A33 A(6,9,11) 111.4766 -DE/DX = 0.0 ! ! A34 A(6,9,12) 110.9503 -DE/DX = 0.0 ! ! A35 A(10,9,11) 106.0796 -DE/DX = 0.0 ! ! A36 A(10,9,12) 107.8977 -DE/DX = 0.0 ! ! A37 A(11,9,12) 108.222 -DE/DX = 0.0 ! ! A38 A(1,17,27) 126.6235 -DE/DX = 0.0 ! ! A39 A(8,19,20) 94.2431 -DE/DX = 0.0 ! ! A40 A(8,19,29) 163.0053 -DE/DX = 0.0 ! ! A41 A(20,19,27) 121.0811 -DE/DX = 0.0 ! ! A42 A(20,19,28) 120.002 -DE/DX = 0.0 ! ! A43 A(20,19,29) 102.7421 -DE/DX = 0.0 ! ! A44 A(27,19,28) 117.4726 -DE/DX = 0.0 ! ! A45 A(27,19,29) 89.424 -DE/DX = 0.0 ! ! A46 A(28,19,29) 89.5119 -DE/DX = 0.0 ! ! A47 A(19,20,21) 114.8148 -DE/DX = 0.0 ! ! A48 A(19,20,25) 105.2834 -DE/DX = 0.0 ! ! A49 A(19,20,26) 109.3376 -DE/DX = 0.0 ! ! A50 A(21,20,25) 109.8382 -DE/DX = 0.0 ! ! A51 A(21,20,26) 110.863 -DE/DX = 0.0 ! ! A52 A(25,20,26) 106.2248 -DE/DX = 0.0 ! ! A53 A(20,21,22) 110.5898 -DE/DX = 0.0 ! ! A54 A(20,21,23) 111.0956 -DE/DX = 0.0 ! ! A55 A(20,21,24) 110.9385 -DE/DX = 0.0 ! ! A56 A(22,21,23) 108.1009 -DE/DX = 0.0 ! ! A57 A(22,21,24) 107.835 -DE/DX = 0.0 ! ! A58 A(23,21,24) 108.1586 -DE/DX = 0.0 ! ! A59 A(8,25,20) 102.8994 -DE/DX = 0.0 ! ! A60 A(8,27,17) 74.1399 -DE/DX = 0.0 ! ! A61 A(17,27,19) 142.5617 -DE/DX = 0.0 ! ! A62 L(7,8,25,27,-1) 172.1029 -DE/DX = 0.0 ! ! A63 L(7,8,25,27,-2) 191.1765 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 120.9153 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -58.0934 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -120.3933 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 60.598 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 0.2864 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -178.7223 -DE/DX = 0.0 ! ! D7 D(2,1,17,27) -27.7249 -DE/DX = 0.0 ! ! D8 D(16,1,17,27) 94.1082 -DE/DX = 0.0 ! ! D9 D(18,1,17,27) -150.1379 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.9816 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 0.8654 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 0.0199 -DE/DX = 0.0 ! ! D13 D(7,2,3,15) 179.8668 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 178.7249 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.6979 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) -0.2915 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) -179.7143 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.3108 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -179.929 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D21 D(15,3,4,14) 0.2249 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.3684 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) 179.5483 -DE/DX = 0.0 ! ! D24 D(14,4,5,6) 179.8715 -DE/DX = 0.0 ! ! D25 D(14,4,5,13) -0.2118 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0938 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) 179.1399 -DE/DX = 0.0 ! ! D28 D(13,5,6,7) -179.8234 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) -0.7773 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) 0.236 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 179.6598 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) -178.8256 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) 0.5982 -DE/DX = 0.0 ! ! D34 D(5,6,9,10) 119.5948 -DE/DX = 0.0 ! ! D35 D(5,6,9,11) -121.7291 -DE/DX = 0.0 ! ! D36 D(5,6,9,12) -1.035 -DE/DX = 0.0 ! ! D37 D(7,6,9,10) -61.3514 -DE/DX = 0.0 ! ! D38 D(7,6,9,11) 57.3248 -DE/DX = 0.0 ! ! D39 D(7,6,9,12) 178.0188 -DE/DX = 0.0 ! ! D40 D(2,7,8,19) -90.3558 -DE/DX = 0.0 ! ! D41 D(2,7,8,27) -67.6276 -DE/DX = 0.0 ! ! D42 D(2,7,8,28) -114.2725 -DE/DX = 0.0 ! ! D43 D(6,7,8,19) 90.2382 -DE/DX = 0.0 ! ! D44 D(6,7,8,27) 112.9664 -DE/DX = 0.0 ! ! D45 D(6,7,8,28) 66.3215 -DE/DX = 0.0 ! ! D46 D(7,8,19,20) 178.1537 -DE/DX = 0.0 ! ! D47 D(7,8,19,29) 0.0626 -DE/DX = 0.0 ! ! D48 D(25,8,19,20) -10.1977 -DE/DX = 0.0 ! ! D49 D(25,8,19,29) 171.7112 -DE/DX = 0.0 ! ! D50 D(19,8,25,20) 14.2953 -DE/DX = 0.0 ! ! D51 D(27,8,25,20) -6.6385 -DE/DX = 0.0 ! ! D52 D(28,8,25,20) 42.0101 -DE/DX = 0.0 ! ! D53 D(7,8,27,17) 66.4146 -DE/DX = 0.0 ! ! D54 D(25,8,27,17) -124.7619 -DE/DX = 0.0 ! ! D55 D(28,8,27,17) 162.73 -DE/DX = 0.0 ! ! D56 D(1,17,27,8) -25.141 -DE/DX = 0.0 ! ! D57 D(1,17,27,19) -50.3616 -DE/DX = 0.0 ! ! D58 D(8,19,20,21) -102.5557 -DE/DX = 0.0 ! ! D59 D(8,19,20,25) 18.3711 -DE/DX = 0.0 ! ! D60 D(8,19,20,26) 132.1284 -DE/DX = 0.0 ! ! D61 D(27,19,20,21) -20.2665 -DE/DX = 0.0 ! ! D62 D(27,19,20,25) 100.6603 -DE/DX = 0.0 ! ! D63 D(27,19,20,26) -145.5824 -DE/DX = 0.0 ! ! D64 D(28,19,20,21) 173.7923 -DE/DX = 0.0 ! ! D65 D(28,19,20,25) -65.2809 -DE/DX = 0.0 ! ! D66 D(28,19,20,26) 48.4764 -DE/DX = 0.0 ! ! D67 D(29,19,20,21) 76.8723 -DE/DX = 0.0 ! ! D68 D(29,19,20,25) -162.2009 -DE/DX = 0.0 ! ! D69 D(29,19,20,26) -48.4436 -DE/DX = 0.0 ! ! D70 D(20,19,27,17) -64.111 -DE/DX = 0.0 ! ! D71 D(28,19,27,17) 102.1731 -DE/DX = 0.0 ! ! D72 D(29,19,27,17) -168.6766 -DE/DX = 0.0 ! ! D73 D(19,20,21,22) 177.0344 -DE/DX = 0.0 ! ! D74 D(19,20,21,23) -62.922 -DE/DX = 0.0 ! ! D75 D(19,20,21,24) 57.427 -DE/DX = 0.0 ! ! D76 D(25,20,21,22) 58.6397 -DE/DX = 0.0 ! ! D77 D(25,20,21,23) 178.6833 -DE/DX = 0.0 ! ! D78 D(25,20,21,24) -60.9677 -DE/DX = 0.0 ! ! D79 D(26,20,21,22) -58.4494 -DE/DX = 0.0 ! ! D80 D(26,20,21,23) 61.5942 -DE/DX = 0.0 ! ! D81 D(26,20,21,24) -178.0568 -DE/DX = 0.0 ! ! D82 D(19,20,25,8) -18.1086 -DE/DX = 0.0 ! ! D83 D(21,20,25,8) 106.0237 -DE/DX = 0.0 ! ! D84 D(26,20,25,8) -134.0232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000199 -0.000018 -0.000038 2 6 0 -0.000118 -0.000109 1.506442 3 6 0 1.196897 -0.000061 2.218455 4 6 0 1.217394 -0.021255 3.612368 5 6 0 0.006110 -0.049568 4.302437 6 6 0 -1.214827 -0.049422 3.632544 7 6 0 -1.246208 -0.021808 2.204577 8 8 0 -2.384711 -0.027884 1.556152 9 6 0 -2.513218 -0.099678 4.394963 10 1 0 -3.136734 0.778303 4.200589 11 1 0 -3.113920 -0.967950 4.106554 12 1 0 -2.332580 -0.151521 5.470766 13 1 0 0.009656 -0.073724 5.388811 14 1 0 2.158601 -0.019721 4.150044 15 1 0 2.134645 0.014410 1.669594 16 1 0 -0.523476 -0.873910 -0.400754 17 1 0 -0.513517 0.874982 -0.409884 18 1 0 1.019660 -0.005014 -0.390490 19 6 0 -3.237108 2.006440 1.120308 20 6 0 -4.418472 1.474757 0.379493 21 6 0 -4.319621 1.574912 -1.141083 22 1 0 -5.193074 1.120642 -1.613448 23 1 0 -4.262940 2.616245 -1.463360 24 1 0 -3.431710 1.055520 -1.509746 25 1 0 -4.497714 0.424568 0.678272 26 1 0 -5.324168 1.964779 0.743527 27 1 0 -2.285522 2.120420 0.637198 28 1 0 -3.259265 2.069486 2.191283 29 35 0 -3.566646 4.442983 0.991073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506479 0.000000 3 C 2.520863 1.392770 0.000000 4 C 3.812146 2.432634 1.394224 0.000000 5 C 4.302765 2.796439 2.400709 1.394348 0.000000 6 C 3.830589 2.449135 2.796158 2.432468 1.392639 7 C 2.532457 1.428498 2.443242 2.837466 2.443376 8 O 2.847525 2.385273 3.642436 4.147678 3.641233 9 C 5.063717 3.830032 4.302565 3.812620 2.521525 10 H 5.299897 4.207460 4.828568 4.465841 3.251648 11 H 5.243686 4.170499 4.804672 4.461024 3.258279 12 H 5.949172 4.602083 4.801841 4.009106 2.616268 13 H 5.389362 3.883079 3.386166 2.148752 1.086648 14 H 4.678032 3.413075 2.157845 1.083959 2.158085 15 H 2.710247 2.141037 1.086659 2.148719 3.386239 16 H 1.094569 2.162135 3.253237 4.456770 4.804165 17 H 1.094118 2.168333 3.255670 4.469654 4.830194 18 H 1.092058 2.153676 2.614963 4.007772 4.801337 19 C 3.969714 3.827982 4.989226 5.492222 4.987141 20 C 4.673343 4.792400 6.090094 6.667272 6.106553 21 C 4.737066 5.305487 6.648234 7.470046 7.140224 22 H 5.552020 6.160892 7.534666 8.349083 7.962324 23 H 5.211248 5.816931 7.085947 7.921710 7.653480 24 H 3.894694 4.689090 6.036368 7.000690 6.842608 25 H 4.568152 4.592884 5.914480 6.439731 5.800328 26 H 5.723457 5.726110 6.968523 7.413947 6.718281 27 H 3.181984 3.236557 4.373106 5.070387 4.836776 28 H 4.439171 3.921004 4.913364 5.141124 4.428322 29 Br 5.782915 5.720735 6.628609 7.048947 6.626669 6 7 8 9 10 6 C 0.000000 7 C 1.428579 0.000000 8 O 2.383380 1.310222 0.000000 9 C 1.506529 2.531634 2.842625 0.000000 10 H 2.168302 2.863273 2.865053 1.094259 0.000000 11 H 2.162159 2.828612 2.814253 1.094495 1.748932 12 H 2.153800 3.444564 3.916913 1.092094 1.767650 13 H 2.141127 3.423337 4.519333 2.711698 3.469524 14 H 3.413020 3.921424 5.231637 4.678918 5.355369 15 H 3.882809 3.423110 4.520977 5.389182 5.897195 16 H 4.174355 2.834814 2.830095 5.249515 5.543581 17 H 4.205661 2.859454 2.860390 5.294839 5.305382 18 H 4.602142 3.445114 3.921693 5.949012 6.242372 19 C 3.824594 3.041893 2.248337 3.960191 3.317609 20 C 4.813399 3.953973 2.789021 4.715171 4.090071 21 C 5.921632 4.815478 3.686178 6.059302 5.528768 22 H 6.686997 5.608944 4.387753 6.691174 6.176468 23 H 6.508841 5.432657 4.431322 6.690120 6.060255 24 H 5.707767 4.442212 3.416094 6.086353 5.724665 25 H 4.441817 3.619551 2.332416 4.245804 3.792640 26 H 5.412034 4.765601 3.643003 5.049396 4.259562 27 H 3.850546 2.850613 2.338702 4.370524 3.901743 28 H 3.278221 2.902772 2.359491 3.180890 2.391543 29 Br 5.717528 5.176040 4.658856 5.773383 4.890368 11 12 13 14 15 11 H 0.000000 12 H 1.771474 0.000000 13 H 3.492929 2.344961 0.000000 14 H 5.357285 4.683202 2.481012 0.000000 15 H 5.869518 5.867925 4.284381 2.480801 0.000000 16 H 5.199526 6.186230 5.868866 5.350975 3.484402 17 H 5.527812 6.240572 5.899035 5.360378 3.475280 18 H 6.183618 6.753762 5.867295 4.681223 2.342544 19 C 4.216615 4.939783 5.752276 6.511398 5.755487 20 C 4.643238 5.737316 6.862899 7.727122 6.836689 21 C 5.954625 7.116562 8.006258 8.515060 7.210591 22 H 6.434557 7.745122 8.804916 9.410919 8.105404 23 H 6.722398 7.711610 8.511361 8.927195 7.583801 24 H 5.978147 7.168862 7.791552 8.027511 6.494337 25 H 3.950584 5.290339 6.538644 7.520447 6.718566 26 H 4.979563 5.981230 7.360967 8.457803 7.765013 27 H 4.718125 5.341097 5.714888 6.055619 5.003898 28 H 3.593801 4.067754 5.050087 6.128197 5.795667 29 Br 6.260142 6.534527 7.247806 7.916646 7.251025 16 17 18 19 20 16 H 0.000000 17 H 1.748944 0.000000 18 H 1.770976 1.767881 0.000000 19 C 4.239558 3.322594 4.944546 0.000000 20 C 4.614761 4.028836 5.688223 1.492353 0.000000 21 C 4.577722 3.938398 5.618494 2.544001 1.527073 22 H 5.220538 4.838095 6.431236 3.476185 2.167306 23 H 5.224357 4.266144 5.993990 2.845968 2.173313 24 H 3.662019 3.123801 4.710855 2.803445 2.172253 25 H 4.317975 4.154609 5.636329 2.070469 1.094735 26 H 5.693345 5.065607 6.738712 2.121207 1.092213 27 H 3.626039 2.405721 4.061753 1.073268 2.243384 28 H 4.781922 3.966364 5.410943 1.073058 2.231603 29 Br 6.282310 4.900501 6.536635 2.462120 3.148016 21 22 23 24 25 21 C 0.000000 22 H 1.091975 0.000000 23 H 1.091535 1.767627 0.000000 24 H 1.092734 1.765616 1.768886 0.000000 25 H 2.159875 2.493997 3.073296 2.514336 0.000000 26 H 2.170914 2.507007 2.533962 3.079836 1.749153 27 H 2.756342 3.810357 2.927177 2.656525 2.787722 28 H 3.531802 4.372173 3.829194 3.841286 2.555135 29 Br 3.652245 4.524019 3.137839 4.212743 4.136712 26 27 28 29 26 H 0.000000 27 H 3.044487 0.000000 28 H 2.524042 1.834653 0.000000 29 Br 3.048222 2.675969 2.677401 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 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 -1.700831 2.379064 -0.996972 2 6 0 -2.317793 1.047620 -0.656246 3 6 0 -3.384909 0.546612 -1.397908 4 6 0 -3.982560 -0.673544 -1.085026 5 6 0 -3.498457 -1.400419 0.001943 6 6 0 -2.432963 -0.939291 0.771052 7 6 0 -1.810192 0.306873 0.454718 8 8 0 -0.810898 0.760697 1.170355 9 6 0 -1.936137 -1.729459 1.953603 10 1 0 -0.888646 -2.024277 1.838491 11 1 0 -1.986481 -1.143597 2.876722 12 1 0 -2.526982 -2.637332 2.092671 13 1 0 -3.961101 -2.349226 0.259876 14 1 0 -4.811586 -1.048565 -1.674130 15 1 0 -3.758485 1.125660 -2.238130 16 1 0 -1.758966 3.075048 -0.154175 17 1 0 -0.638429 2.287862 -1.242082 18 1 0 -2.204978 2.835770 -1.851282 19 6 0 1.226447 0.128247 0.460249 20 6 0 1.953764 0.898459 1.511391 21 6 0 2.576663 2.207406 1.031174 22 1 0 3.044269 2.738110 1.863104 23 1 0 3.340709 2.024175 0.273474 24 1 0 1.818711 2.864928 0.598460 25 1 0 1.208270 1.104072 2.286249 26 1 0 2.706271 0.256494 1.974578 27 1 0 0.880892 0.605356 -0.436892 28 1 0 0.842769 -0.849411 0.680315 29 35 0 3.057793 -0.902287 -0.822799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7965293 0.2536402 0.2412386 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.75307 -62.40776 -56.22600 -56.22440 -56.22438 Alpha occ. eigenvalues -- -19.05201 -10.23218 -10.19283 -10.17214 -10.15636 Alpha occ. eigenvalues -- -10.15305 -10.15301 -10.15246 -10.15243 -10.15195 Alpha occ. eigenvalues -- -10.15194 -10.14727 -8.62611 -6.45223 -6.44716 Alpha occ. eigenvalues -- -6.44709 -2.56329 -2.56192 -2.56187 -2.55784 Alpha occ. eigenvalues -- -2.55783 -0.95841 -0.82786 -0.79602 -0.76606 Alpha occ. eigenvalues -- -0.72803 -0.71100 -0.67644 -0.66535 -0.65995 Alpha occ. eigenvalues -- -0.59006 -0.56111 -0.55726 -0.47659 -0.47130 Alpha occ. eigenvalues -- -0.46014 -0.45279 -0.42819 -0.41921 -0.41455 Alpha occ. eigenvalues -- -0.39969 -0.39132 -0.38959 -0.38861 -0.36422 Alpha occ. eigenvalues -- -0.36125 -0.35662 -0.35346 -0.34347 -0.33099 Alpha occ. eigenvalues -- -0.32602 -0.30872 -0.27061 -0.25487 -0.25455 Alpha occ. eigenvalues -- -0.22918 -0.22237 -0.18005 Alpha virt. eigenvalues -- -0.04973 -0.00018 0.00635 0.01356 0.01676 Alpha virt. eigenvalues -- 0.02013 0.02507 0.02993 0.03411 0.04200 Alpha virt. eigenvalues -- 0.04480 0.05064 0.05475 0.05900 0.06100 Alpha virt. eigenvalues -- 0.06789 0.07423 0.07759 0.07930 0.08566 Alpha virt. eigenvalues -- 0.08911 0.09305 0.09440 0.10137 0.10247 Alpha virt. eigenvalues -- 0.10775 0.10934 0.11404 0.12533 0.12754 Alpha virt. eigenvalues -- 0.14136 0.14312 0.15013 0.15597 0.15913 Alpha virt. eigenvalues -- 0.16099 0.16345 0.16973 0.17543 0.18054 Alpha virt. eigenvalues -- 0.18541 0.18738 0.19566 0.19815 0.19941 Alpha virt. eigenvalues -- 0.20266 0.20807 0.21320 0.21558 0.21768 Alpha virt. eigenvalues -- 0.22298 0.22865 0.23023 0.23411 0.24013 Alpha virt. eigenvalues -- 0.24450 0.25096 0.25355 0.25854 0.26223 Alpha virt. eigenvalues -- 0.26769 0.27045 0.27809 0.28165 0.28913 Alpha virt. eigenvalues -- 0.29042 0.29644 0.30861 0.31243 0.31933 Alpha virt. eigenvalues -- 0.32405 0.32837 0.34103 0.34443 0.35339 Alpha virt. eigenvalues -- 0.36618 0.37407 0.37559 0.38110 0.39313 Alpha virt. eigenvalues -- 0.39960 0.40258 0.40603 0.41126 0.41385 Alpha virt. eigenvalues -- 0.42715 0.42899 0.43905 0.44139 0.44848 Alpha virt. eigenvalues -- 0.45839 0.46141 0.47242 0.49535 0.51443 Alpha virt. eigenvalues -- 0.52135 0.52367 0.52983 0.53489 0.53862 Alpha virt. eigenvalues -- 0.54604 0.55228 0.55502 0.55640 0.57673 Alpha virt. eigenvalues -- 0.58052 0.58944 0.59227 0.59452 0.60360 Alpha virt. eigenvalues -- 0.61391 0.61680 0.62677 0.63000 0.63942 Alpha virt. eigenvalues -- 0.64168 0.64444 0.64748 0.66173 0.66738 Alpha virt. eigenvalues -- 0.66794 0.67894 0.67997 0.69070 0.69561 Alpha virt. eigenvalues -- 0.70322 0.70673 0.71190 0.72136 0.72805 Alpha virt. eigenvalues -- 0.73321 0.73818 0.74333 0.75079 0.75417 Alpha virt. eigenvalues -- 0.76352 0.77081 0.78128 0.79122 0.80350 Alpha virt. eigenvalues -- 0.81155 0.82311 0.82646 0.83391 0.84362 Alpha virt. eigenvalues -- 0.84934 0.85662 0.87362 0.87593 0.88204 Alpha virt. eigenvalues -- 0.90231 0.91829 0.93075 0.94059 0.94821 Alpha virt. eigenvalues -- 0.96369 0.98094 0.98952 1.01194 1.01488 Alpha virt. eigenvalues -- 1.03868 1.05301 1.08056 1.08442 1.09951 Alpha virt. eigenvalues -- 1.10160 1.11134 1.11265 1.13922 1.15225 Alpha virt. eigenvalues -- 1.16446 1.17112 1.18309 1.19674 1.20814 Alpha virt. eigenvalues -- 1.21790 1.23329 1.23957 1.24789 1.26151 Alpha virt. eigenvalues -- 1.26690 1.28970 1.29586 1.30107 1.31469 Alpha virt. eigenvalues -- 1.32648 1.33032 1.34229 1.34837 1.35618 Alpha virt. eigenvalues -- 1.37359 1.37694 1.38829 1.40011 1.41661 Alpha virt. eigenvalues -- 1.42678 1.43436 1.44864 1.47397 1.48359 Alpha virt. eigenvalues -- 1.48484 1.49638 1.51475 1.55577 1.56533 Alpha virt. eigenvalues -- 1.61180 1.62230 1.65971 1.70471 1.71630 Alpha virt. eigenvalues -- 1.74414 1.74812 1.75989 1.77033 1.77943 Alpha virt. eigenvalues -- 1.79213 1.80607 1.81763 1.82539 1.85197 Alpha virt. eigenvalues -- 1.86902 1.87789 1.88823 1.90253 1.91089 Alpha virt. eigenvalues -- 1.93105 1.93712 1.94930 1.98642 1.99455 Alpha virt. eigenvalues -- 2.00364 2.01534 2.02723 2.03970 2.04932 Alpha virt. eigenvalues -- 2.06621 2.08662 2.10456 2.10828 2.11378 Alpha virt. eigenvalues -- 2.14882 2.18200 2.20064 2.23295 2.23627 Alpha virt. eigenvalues -- 2.24084 2.24632 2.26858 2.28834 2.29866 Alpha virt. eigenvalues -- 2.31576 2.33596 2.34723 2.34972 2.36325 Alpha virt. eigenvalues -- 2.37171 2.37781 2.38602 2.39504 2.40644 Alpha virt. eigenvalues -- 2.43216 2.45854 2.47723 2.49074 2.49410 Alpha virt. eigenvalues -- 2.56724 2.57694 2.57927 2.65134 2.67356 Alpha virt. eigenvalues -- 2.67625 2.68059 2.68987 2.70338 2.71152 Alpha virt. eigenvalues -- 2.72790 2.73264 2.75704 2.77852 2.78952 Alpha virt. eigenvalues -- 2.79338 2.81205 2.82505 2.86394 2.86805 Alpha virt. eigenvalues -- 2.87810 2.88398 2.90975 2.95241 2.95435 Alpha virt. eigenvalues -- 2.98875 3.00400 3.04531 3.07136 3.10650 Alpha virt. eigenvalues -- 3.11224 3.13529 3.14823 3.19559 3.19866 Alpha virt. eigenvalues -- 3.20650 3.22324 3.22720 3.25304 3.26060 Alpha virt. eigenvalues -- 3.27013 3.27536 3.29415 3.29874 3.31792 Alpha virt. eigenvalues -- 3.32173 3.33487 3.34944 3.37180 3.38999 Alpha virt. eigenvalues -- 3.39523 3.40414 3.42150 3.44295 3.46445 Alpha virt. eigenvalues -- 3.47449 3.50134 3.51121 3.51211 3.51964 Alpha virt. eigenvalues -- 3.52913 3.53370 3.53504 3.58727 3.59908 Alpha virt. eigenvalues -- 3.60058 3.60677 3.61825 3.62012 3.63276 Alpha virt. eigenvalues -- 3.64256 3.64415 3.65518 3.67179 3.68479 Alpha virt. eigenvalues -- 3.70073 3.70739 3.72365 3.77524 3.77635 Alpha virt. eigenvalues -- 3.80377 3.83758 3.85360 3.87490 3.88419 Alpha virt. eigenvalues -- 3.92031 3.96179 3.99227 4.00103 4.07559 Alpha virt. eigenvalues -- 4.08603 4.13930 4.15322 4.17281 4.21611 Alpha virt. eigenvalues -- 4.23001 4.23290 4.23424 4.24554 4.26246 Alpha virt. eigenvalues -- 4.28649 4.36949 4.40074 4.41480 4.51184 Alpha virt. eigenvalues -- 4.60117 4.64668 4.68115 4.86734 4.88720 Alpha virt. eigenvalues -- 5.23398 5.25937 5.48696 6.03838 6.25972 Alpha virt. eigenvalues -- 6.27077 6.30421 6.34110 6.37291 6.80943 Alpha virt. eigenvalues -- 6.94959 7.05851 7.16873 7.33632 7.44601 Alpha virt. eigenvalues -- 7.62367 7.63896 7.74707 23.68617 23.88858 Alpha virt. eigenvalues -- 23.95030 23.95277 23.97698 24.06450 24.10271 Alpha virt. eigenvalues -- 24.13114 24.19589 24.20121 24.29395 48.06600 Alpha virt. eigenvalues -- 50.15296 289.83767 289.85223 289.960421020.87931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.937993 0.268181 -0.134130 -0.053291 0.201871 -0.655441 2 C 0.268181 8.400824 -1.074584 0.661616 -0.603987 0.273344 3 C -0.134130 -1.074584 7.530159 -0.321046 0.336843 -0.765701 4 C -0.053291 0.661616 -0.321046 6.001534 -0.361571 0.764628 5 C 0.201871 -0.603987 0.336843 -0.361571 7.672295 -1.353863 6 C -0.655441 0.273344 -0.765701 0.764628 -1.353863 8.771326 7 C -0.124213 -2.061101 0.674804 -0.918106 0.678325 -2.197795 8 O -0.103677 -0.012305 -0.061509 0.011465 -0.016398 0.064354 9 C -0.126321 -0.622740 0.136675 -0.017908 -0.262668 0.368483 10 H -0.000662 0.025109 0.007418 -0.002751 -0.008613 -0.030238 11 H 0.001641 0.025914 -0.000666 -0.001443 -0.033607 -0.035614 12 H 0.000343 -0.005457 -0.004650 0.011908 -0.007745 -0.082522 13 H -0.002623 -0.027179 0.048026 -0.052664 0.393099 -0.061537 14 H 0.001297 0.020398 -0.075686 0.449868 -0.075099 0.020906 15 H 0.009684 -0.068929 0.399666 -0.059383 0.051960 -0.032606 16 H 0.412747 -0.032888 -0.025061 -0.001173 -0.000888 0.022109 17 H 0.400591 -0.035330 -0.017933 -0.002949 0.007801 0.029446 18 H 0.419208 -0.078309 -0.002701 0.013919 -0.005950 -0.004459 19 C -0.037030 0.110562 -0.034726 0.026938 -0.046731 0.150282 20 C 0.017966 -0.041223 0.006933 -0.003287 0.015044 -0.046502 21 C 0.006264 0.012447 0.007446 -0.002617 0.002470 -0.025399 22 H -0.000070 0.000109 -0.000026 0.000001 -0.000041 -0.000706 23 H -0.000511 -0.000770 -0.000122 -0.000004 0.000036 0.001085 24 H -0.001076 0.003137 0.001125 0.000068 -0.000078 -0.001138 25 H 0.001554 0.007875 0.000437 -0.000081 -0.000926 -0.007143 26 H -0.000364 0.000202 -0.000208 0.000073 -0.000160 0.001908 27 H 0.003410 0.018256 -0.004792 0.000035 0.000921 0.005916 28 H -0.001326 0.005951 0.005215 -0.001258 -0.003434 -0.003503 29 Br -0.007501 0.015930 0.003731 0.003502 0.003657 0.013652 7 8 9 10 11 12 1 C -0.124213 -0.103677 -0.126321 -0.000662 0.001641 0.000343 2 C -2.061101 -0.012305 -0.622740 0.025109 0.025914 -0.005457 3 C 0.674804 -0.061509 0.136675 0.007418 -0.000666 -0.004650 4 C -0.918106 0.011465 -0.017908 -0.002751 -0.001443 0.011908 5 C 0.678325 -0.016398 -0.262668 -0.008613 -0.033607 -0.007745 6 C -2.197795 0.064354 0.368483 -0.030238 -0.035614 -0.082522 7 C 10.408484 0.149742 -0.086715 -0.049519 -0.003383 0.037735 8 O 0.149742 8.844119 -0.116758 0.004489 -0.001175 0.000602 9 C -0.086715 -0.116758 5.924779 0.406147 0.411278 0.418355 10 H -0.049519 0.004489 0.406147 0.600215 -0.041130 -0.028836 11 H -0.003383 -0.001175 0.411278 -0.041130 0.586652 -0.029023 12 H 0.037735 0.000602 0.418355 -0.028836 -0.029023 0.570048 13 H 0.013541 -0.001259 0.011242 0.000248 0.000363 0.004419 14 H -0.003360 0.000177 0.001274 0.000020 0.000018 -0.000086 15 H 0.024028 -0.001294 -0.002643 -0.000002 -0.000003 0.000001 16 H -0.012284 0.000371 0.001042 -0.000002 -0.000008 0.000001 17 H -0.034633 0.003768 -0.000426 -0.000010 -0.000004 0.000000 18 H 0.025721 0.000442 0.000509 0.000000 0.000000 -0.000001 19 C -0.260748 0.112457 -0.010180 0.000212 0.000223 0.000656 20 C 0.070570 -0.048271 -0.001703 0.000832 -0.001543 0.000058 21 C 0.019280 -0.031352 -0.002895 -0.000244 0.000336 -0.000013 22 H 0.000460 -0.000123 0.000065 -0.000000 0.000000 -0.000000 23 H 0.000671 -0.000193 0.000057 -0.000000 0.000000 -0.000000 24 H -0.002338 0.002737 0.000195 0.000000 -0.000002 0.000000 25 H 0.007098 -0.015453 0.002316 -0.000223 0.000252 -0.000009 26 H -0.002762 0.002956 -0.000031 0.000056 -0.000017 0.000000 27 H -0.014849 -0.036955 -0.000927 -0.000178 0.000032 -0.000004 28 H 0.003996 -0.030785 0.001723 0.002509 0.000126 -0.000132 29 Br -0.049543 0.027553 -0.004219 0.001546 -0.000361 -0.000011 13 14 15 16 17 18 1 C -0.002623 0.001297 0.009684 0.412747 0.400591 0.419208 2 C -0.027179 0.020398 -0.068929 -0.032888 -0.035330 -0.078309 3 C 0.048026 -0.075686 0.399666 -0.025061 -0.017933 -0.002701 4 C -0.052664 0.449868 -0.059383 -0.001173 -0.002949 0.013919 5 C 0.393099 -0.075099 0.051960 -0.000888 0.007801 -0.005950 6 C -0.061537 0.020906 -0.032606 0.022109 0.029446 -0.004459 7 C 0.013541 -0.003360 0.024028 -0.012284 -0.034633 0.025721 8 O -0.001259 0.000177 -0.001294 0.000371 0.003768 0.000442 9 C 0.011242 0.001274 -0.002643 0.001042 -0.000426 0.000509 10 H 0.000248 0.000020 -0.000002 -0.000002 -0.000010 0.000000 11 H 0.000363 0.000018 -0.000003 -0.000008 -0.000004 0.000000 12 H 0.004419 -0.000086 0.000001 0.000001 0.000000 -0.000001 13 H 0.598887 -0.005319 -0.000671 -0.000002 -0.000002 0.000001 14 H -0.005319 0.588087 -0.005347 0.000017 0.000019 -0.000086 15 H -0.000671 -0.005347 0.599059 0.000364 0.000242 0.004418 16 H -0.000002 0.000017 0.000364 0.585637 -0.041088 -0.029189 17 H -0.000002 0.000019 0.000242 -0.041088 0.599395 -0.028682 18 H 0.000001 -0.000086 0.004418 -0.029189 -0.028682 0.571201 19 C 0.000171 0.000014 -0.000007 -0.001444 0.002176 0.000719 20 C -0.000137 0.000008 -0.000019 -0.000712 0.002257 -0.000262 21 C -0.000001 0.000000 0.000006 0.000851 -0.002784 0.000079 22 H -0.000000 0.000000 0.000000 0.000003 -0.000005 -0.000001 23 H 0.000000 0.000000 -0.000000 -0.000000 -0.000008 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000073 0.000869 0.000021 25 H 0.000000 0.000000 0.000000 0.000092 -0.000163 -0.000002 26 H 0.000000 -0.000000 0.000000 -0.000002 0.000021 0.000000 27 H -0.000003 0.000000 0.000002 0.000179 0.001625 -0.000104 28 H 0.000002 0.000000 -0.000003 0.000016 -0.000115 -0.000002 29 Br 0.000014 -0.000002 0.000002 -0.000388 0.001545 -0.000002 19 20 21 22 23 24 1 C -0.037030 0.017966 0.006264 -0.000070 -0.000511 -0.001076 2 C 0.110562 -0.041223 0.012447 0.000109 -0.000770 0.003137 3 C -0.034726 0.006933 0.007446 -0.000026 -0.000122 0.001125 4 C 0.026938 -0.003287 -0.002617 0.000001 -0.000004 0.000068 5 C -0.046731 0.015044 0.002470 -0.000041 0.000036 -0.000078 6 C 0.150282 -0.046502 -0.025399 -0.000706 0.001085 -0.001138 7 C -0.260748 0.070570 0.019280 0.000460 0.000671 -0.002338 8 O 0.112457 -0.048271 -0.031352 -0.000123 -0.000193 0.002737 9 C -0.010180 -0.001703 -0.002895 0.000065 0.000057 0.000195 10 H 0.000212 0.000832 -0.000244 -0.000000 -0.000000 0.000000 11 H 0.000223 -0.001543 0.000336 0.000000 0.000000 -0.000002 12 H 0.000656 0.000058 -0.000013 -0.000000 -0.000000 0.000000 13 H 0.000171 -0.000137 -0.000001 -0.000000 0.000000 0.000000 14 H 0.000014 0.000008 0.000000 0.000000 0.000000 -0.000000 15 H -0.000007 -0.000019 0.000006 0.000000 -0.000000 -0.000000 16 H -0.001444 -0.000712 0.000851 0.000003 -0.000000 -0.000073 17 H 0.002176 0.002257 -0.002784 -0.000005 -0.000008 0.000869 18 H 0.000719 -0.000262 0.000079 -0.000001 -0.000000 0.000021 19 C 5.292199 0.076323 -0.086689 0.022921 -0.022525 -0.013495 20 C 0.076323 5.185382 0.175045 -0.035836 -0.036155 -0.048253 21 C -0.086689 0.175045 5.238093 0.393751 0.429423 0.429651 22 H 0.022921 -0.035836 0.393751 0.566455 -0.028622 -0.028388 23 H -0.022525 -0.036155 0.429423 -0.028622 0.556011 -0.032836 24 H -0.013495 -0.048253 0.429651 -0.028388 -0.032836 0.564599 25 H -0.080332 0.446255 -0.024429 -0.005653 0.007006 -0.006403 26 H -0.025728 0.411416 -0.039840 -0.004952 -0.006015 0.007298 27 H 0.448009 -0.042624 -0.008333 -0.000213 0.000592 0.002372 28 H 0.409950 -0.017508 0.006244 -0.000301 0.000067 0.000035 29 Br 0.129976 -0.057930 -0.021492 -0.000034 0.005296 -0.000151 25 26 27 28 29 1 C 0.001554 -0.000364 0.003410 -0.001326 -0.007501 2 C 0.007875 0.000202 0.018256 0.005951 0.015930 3 C 0.000437 -0.000208 -0.004792 0.005215 0.003731 4 C -0.000081 0.000073 0.000035 -0.001258 0.003502 5 C -0.000926 -0.000160 0.000921 -0.003434 0.003657 6 C -0.007143 0.001908 0.005916 -0.003503 0.013652 7 C 0.007098 -0.002762 -0.014849 0.003996 -0.049543 8 O -0.015453 0.002956 -0.036955 -0.030785 0.027553 9 C 0.002316 -0.000031 -0.000927 0.001723 -0.004219 10 H -0.000223 0.000056 -0.000178 0.002509 0.001546 11 H 0.000252 -0.000017 0.000032 0.000126 -0.000361 12 H -0.000009 0.000000 -0.000004 -0.000132 -0.000011 13 H 0.000000 0.000000 -0.000003 0.000002 0.000014 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 15 H 0.000000 0.000000 0.000002 -0.000003 0.000002 16 H 0.000092 -0.000002 0.000179 0.000016 -0.000388 17 H -0.000163 0.000021 0.001625 -0.000115 0.001545 18 H -0.000002 0.000000 -0.000104 -0.000002 -0.000002 19 C -0.080332 -0.025728 0.448009 0.409950 0.129976 20 C 0.446255 0.411416 -0.042624 -0.017508 -0.057930 21 C -0.024429 -0.039840 -0.008333 0.006244 -0.021492 22 H -0.005653 -0.004952 -0.000213 -0.000301 -0.000034 23 H 0.007006 -0.006015 0.000592 0.000067 0.005296 24 H -0.006403 0.007298 0.002372 0.000035 -0.000151 25 H 0.556144 -0.036831 0.001858 -0.001857 0.005100 26 H -0.036831 0.580900 0.005085 -0.004483 -0.006417 27 H 0.001858 0.005085 0.514620 -0.025311 -0.042538 28 H -0.001857 -0.004483 -0.025311 0.519128 -0.043821 29 Br 0.005100 -0.006417 -0.042538 -0.043821 35.651689 Mulliken charges: 1 1 C -0.434511 2 C 0.814950 3 C -0.634940 4 C -0.146025 5 C -0.582563 6 C 0.816725 7 C -0.293106 8 O -0.747724 9 C -0.428007 10 H 0.113606 11 H 0.121141 12 H 0.114363 13 H 0.081382 14 H 0.082881 15 H 0.081473 16 H 0.121774 17 H 0.114373 18 H 0.113511 19 C -0.164152 20 C -0.026123 21 C -0.475295 22 H 0.121207 23 H 0.127516 24 H 0.122123 25 H 0.143517 26 H 0.117894 27 H 0.173918 28 H 0.178877 29 Br -0.628784 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084853 2 C 0.814950 3 C -0.553467 4 C -0.063144 5 C -0.501181 6 C 0.816725 7 C -0.293106 8 O -0.747724 9 C -0.078896 19 C 0.188642 20 C 0.235287 21 C -0.104449 29 Br -0.628784 Electronic spatial extent (au): = 4692.8237 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9071 Y= 1.6811 Z= 1.4005 Tot= 2.9025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.3394 YY= -102.4450 ZZ= -104.3068 XY= 10.9809 XZ= 11.7981 YZ= -6.4960 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9756 YY= 12.9187 ZZ= 11.0570 XY= 10.9809 XZ= 11.7981 YZ= -6.4960 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.4081 YYY= -20.7904 ZZZ= -15.6144 XYY= 22.1757 XXY= 15.9393 XXZ= 18.0750 XZZ= 31.5631 YZZ= -2.9751 YYZ= -3.0116 XYZ= 1.1329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4662.7011 YYYY= -1179.9584 ZZZZ= -878.7076 XXXY= 44.0147 XXXZ= 46.9615 YYYX= -53.8157 YYYZ= 13.7770 ZZZX= -43.0553 ZZZY= 15.0064 XXYY= -903.5010 XXZZ= -844.1550 YYZZ= -341.5561 XXYZ= -18.2627 YYXZ= -14.3430 ZZXY= -23.1864 N-N= 1.037435565636D+03 E-N=-9.420609837253D+03 KE= 3.073323730604D+03 B after Tr= 0.000042 0.000414 0.000056 Rot= 1.000000 -0.000025 0.000003 -0.000034 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,2,B6,3,A5,4,D4,0 O,7,B7,2,A6,3,D5,0 C,6,B8,7,A7,2,D6,0 H,9,B9,6,A8,7,D7,0 H,9,B10,6,A9,7,D8,0 H,9,B11,6,A10,7,D9,0 H,5,B12,6,A11,7,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,4,A13,5,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,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 H,21,B21,20,A20,19,D19,0 H,21,B22,20,A21,19,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,21,D22,0 H,20,B25,19,A24,21,D23,0 H,19,B26,20,A25,21,D24,0 H,8,B27,20,A26,21,D25,0 Br,19,B28,2,A27,3,D26,0 Variables: B1=1.50647941 B2=1.39276992 B3=1.3942244 B4=1.39434806 B5=1.39263888 B6=1.42849755 B7=1.31022195 B8=1.50652855 B9=1.09425944 B10=1.09449451 B11=1.09209444 B12=1.08664828 B13=1.08395947 B14=1.08665926 B15=1.09456854 B16=1.0941178 B17=1.09205815 B18=3.9697137 B19=1.49235277 B20=1.52707337 B21=1.09197526 B22=1.09153533 B23=1.09273379 B24=1.09473467 B25=1.09221261 B26=1.07326756 B27=2.35949117 B28=2.46212044 A1=120.74830797 A2=121.58353562 A3=118.83778669 A4=121.57010088 A5=119.9908295 A6=121.07683309 A7=119.18117554 A8=111.98872123 A9=111.47662581 A10=110.95025476 A11=118.93168282 A12=120.57477982 A13=119.50460914 A14=111.47360149 A15=112.00359319 A16=110.94595532 A17=73.61153441 A18=108.98427298 A19=114.81475919 A20=110.58977319 A21=111.09564365 A22=110.93849936 A23=105.28341547 A24=109.33763741 A25=121.08108184 A26=50.53302216 A27=129.58396846 D1=-178.98156156 D2=0.31083159 D3=-0.36839297 D4=0.01988429 D5=-179.71425485 D6=-178.825584 D7=-61.35135512 D8=57.32479206 D9=178.01879891 D10=-179.82338399 D11=-179.92904176 D12=-179.53523652 D13=120.91530521 D14=-120.3932551 D15=0.28640659 D16=-148.20176127 D17=-130.42050485 D18=-59.378847 D19=177.03439987 D20=-62.92195095 D21=57.42702488 D22=120.9268101 D23=-125.31590309 D24=-20.26653188 D25=134.41533503 D26=42.96320753 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-311+G(2d,p)\C11H16Br1O1(1-)\ESSELMAN \08-Jan-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Water) freq\\C11H16OBr(-1) TS search (H2O)\\-1,1\C,- 0.0001992813,-0.0000178065,-0.0000375917\C,-0.0001176012,-0.0001094011 ,1.5064418094\C,1.1968974332,-0.0000613444,2.2184551976\C,1.2173940963 ,-0.0212550645,3.612367821\C,0.006109881,-0.0495681089,4.3024369684\C, -1.214826864,-0.0494220457,3.6325440629\C,-1.24620809,-0.0218083616,2. 2045771011\O,-2.3847110954,-0.0278843317,1.5561516577\C,-2.5132182198, -0.0996777548,4.3949629263\H,-3.1367344029,0.7783030177,4.2005894416\H ,-3.113919876,-0.9679497174,4.1065542837\H,-2.3325798844,-0.151521415, 5.4707660209\H,0.0096564701,-0.0737243047,5.388810933\H,2.1586007698,- 0.0197211378,4.1500441054\H,2.1346447849,0.0144103282,1.6695938016\H,- 0.5234760182,-0.873910394,-0.4007538016\H,-0.5135173898,0.8749817695,- 0.4098839194\H,1.0196600032,-0.0050143902,-0.3904899839\C,-3.237107984 6,2.0064404404,1.1203079933\C,-4.4184722849,1.4747565029,0.3794926506\ C,-4.3196211709,1.5749117064,-1.1410830531\H,-5.1930743739,1.120641656 3,-1.6134475186\H,-4.262940372,2.6162446833,-1.4633598047\H,-3.4317096 309,1.0555196267,-1.5097456271\H,-4.4977135876,0.4245679467,0.67827152 98\H,-5.3241684567,1.9647785537,0.7435272925\H,-2.2855217936,2.1204198 414,0.6371975691\H,-3.2592650228,2.0694858636,2.1912833622\Br,-3.56664 64859,4.4429829981,0.9910725127\\Version=ES64L-G16RevC.01\State=1-A\HF =-3078.4590207\RMSD=2.593e-09\RMSF=7.945e-06\Dipole=0.1415815,-1.12279 44,-0.1527313\Quadrupole=5.5201337,-16.6705166,11.1503829,11.6591198,- 4.6374687,5.6485826\PG=C01 [X(C11H16Br1O1)]\\@ The archive entry for this job was punched. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 1 hours 9 minutes 48.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 25.3 seconds. File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 8 11:11:02 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/316698/Gau-77194.chk" ----------------------------- C11H16OBr(-1) TS search (H2O) ----------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0001992813,-0.0000178065,-0.0000375917 C,0,-0.0001176012,-0.0001094011,1.5064418094 C,0,1.1968974332,-0.0000613444,2.2184551976 C,0,1.2173940963,-0.0212550645,3.612367821 C,0,0.006109881,-0.0495681089,4.3024369684 C,0,-1.214826864,-0.0494220457,3.6325440629 C,0,-1.24620809,-0.0218083616,2.2045771011 O,0,-2.3847110954,-0.0278843317,1.5561516577 C,0,-2.5132182198,-0.0996777548,4.3949629263 H,0,-3.1367344029,0.7783030177,4.2005894416 H,0,-3.113919876,-0.9679497174,4.1065542837 H,0,-2.3325798844,-0.151521415,5.4707660209 H,0,0.0096564701,-0.0737243047,5.388810933 H,0,2.1586007698,-0.0197211378,4.1500441054 H,0,2.1346447849,0.0144103282,1.6695938016 H,0,-0.5234760182,-0.873910394,-0.4007538016 H,0,-0.5135173898,0.8749817695,-0.4098839194 H,0,1.0196600032,-0.0050143902,-0.3904899839 C,0,-3.2371079846,2.0064404404,1.1203079933 C,0,-4.4184722849,1.4747565029,0.3794926506 C,0,-4.3196211709,1.5749117064,-1.1410830531 H,0,-5.1930743739,1.1206416563,-1.6134475186 H,0,-4.262940372,2.6162446833,-1.4633598047 H,0,-3.4317096309,1.0555196267,-1.5097456271 H,0,-4.4977135876,0.4245679467,0.6782715298 H,0,-5.3241684567,1.9647785537,0.7435272925 H,0,-2.2855217936,2.1204198414,0.6371975691 H,0,-3.2592650228,2.0694858636,2.1912833622 Br,0,-3.5666464859,4.4429829981,0.9910725127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3928 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4285 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3943 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.084 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3926 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4286 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.5065 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3102 calculate D2E/DX2 analytically ! ! R16 R(8,19) 2.2483 calculate D2E/DX2 analytically ! ! R17 R(8,25) 2.3324 calculate D2E/DX2 analytically ! ! R18 R(8,27) 2.3387 calculate D2E/DX2 analytically ! ! R19 R(8,28) 2.3595 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.0921 calculate D2E/DX2 analytically ! ! R23 R(17,27) 2.4057 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4924 calculate D2E/DX2 analytically ! ! R25 R(19,27) 1.0733 calculate D2E/DX2 analytically ! ! R26 R(19,28) 1.0731 calculate D2E/DX2 analytically ! ! R27 R(19,29) 2.4621 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.5271 calculate D2E/DX2 analytically ! ! R29 R(20,25) 1.0947 calculate D2E/DX2 analytically ! ! R30 R(20,26) 1.0922 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.092 calculate D2E/DX2 analytically ! ! R32 R(21,23) 1.0915 calculate D2E/DX2 analytically ! ! R33 R(21,24) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.4736 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 112.0036 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.946 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 106.0854 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.1746 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.9311 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7483 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.2534 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.9908 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5835 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 118.9117 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.5046 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.8378 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 120.5748 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.587 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.5701 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 119.4982 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 118.9317 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0052 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.8069 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.1812 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 118.0111 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 121.0768 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.9095 calculate D2E/DX2 analytically ! ! A25 A(7,8,19) 114.9088 calculate D2E/DX2 analytically ! ! A26 A(7,8,27) 98.821 calculate D2E/DX2 analytically ! ! A27 A(7,8,28) 100.6457 calculate D2E/DX2 analytically ! ! A28 A(19,8,25) 53.7052 calculate D2E/DX2 analytically ! ! A29 A(25,8,27) 73.2819 calculate D2E/DX2 analytically ! ! A30 A(25,8,28) 65.9895 calculate D2E/DX2 analytically ! ! A31 A(27,8,28) 45.9688 calculate D2E/DX2 analytically ! ! A32 A(6,9,10) 111.9887 calculate D2E/DX2 analytically ! ! A33 A(6,9,11) 111.4766 calculate D2E/DX2 analytically ! ! A34 A(6,9,12) 110.9503 calculate D2E/DX2 analytically ! ! A35 A(10,9,11) 106.0796 calculate D2E/DX2 analytically ! ! A36 A(10,9,12) 107.8977 calculate D2E/DX2 analytically ! ! A37 A(11,9,12) 108.222 calculate D2E/DX2 analytically ! ! A38 A(1,17,27) 126.6235 calculate D2E/DX2 analytically ! ! A39 A(8,19,20) 94.2431 calculate D2E/DX2 analytically ! ! A40 A(8,19,29) 163.0053 calculate D2E/DX2 analytically ! ! A41 A(20,19,27) 121.0811 calculate D2E/DX2 analytically ! ! A42 A(20,19,28) 120.002 calculate D2E/DX2 analytically ! ! A43 A(20,19,29) 102.7421 calculate D2E/DX2 analytically ! ! A44 A(27,19,28) 117.4726 calculate D2E/DX2 analytically ! ! A45 A(27,19,29) 89.424 calculate D2E/DX2 analytically ! ! A46 A(28,19,29) 89.5119 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 114.8148 calculate D2E/DX2 analytically ! ! A48 A(19,20,25) 105.2834 calculate D2E/DX2 analytically ! ! A49 A(19,20,26) 109.3376 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 109.8382 calculate D2E/DX2 analytically ! ! A51 A(21,20,26) 110.863 calculate D2E/DX2 analytically ! ! A52 A(25,20,26) 106.2248 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 110.5898 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 111.0956 calculate D2E/DX2 analytically ! ! A55 A(20,21,24) 110.9385 calculate D2E/DX2 analytically ! ! A56 A(22,21,23) 108.1009 calculate D2E/DX2 analytically ! ! A57 A(22,21,24) 107.835 calculate D2E/DX2 analytically ! ! A58 A(23,21,24) 108.1586 calculate D2E/DX2 analytically ! ! A59 A(8,25,20) 102.8994 calculate D2E/DX2 analytically ! ! A60 A(8,27,17) 74.1399 calculate D2E/DX2 analytically ! ! A61 A(17,27,19) 142.5617 calculate D2E/DX2 analytically ! ! A62 L(7,8,25,27,-1) 172.1029 calculate D2E/DX2 analytically ! ! A63 L(7,8,25,27,-2) 191.1765 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 120.9153 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -58.0934 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -120.3933 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 60.598 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 0.2864 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -178.7223 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,27) -27.7249 calculate D2E/DX2 analytically ! ! D8 D(16,1,17,27) 94.1082 calculate D2E/DX2 analytically ! ! D9 D(18,1,17,27) -150.1379 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.9816 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,15) 0.8654 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 0.0199 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,15) 179.8668 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,6) 178.7249 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) -0.6979 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,6) -0.2915 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,8) -179.7143 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,5) 0.3108 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -179.929 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,5) -179.5352 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,14) 0.2249 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -0.3684 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,13) 179.5483 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,6) 179.8715 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,13) -0.2118 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.0938 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,9) 179.1399 calculate D2E/DX2 analytically ! ! D28 D(13,5,6,7) -179.8234 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) -0.7773 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,2) 0.236 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 179.6598 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,2) -178.8256 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,8) 0.5982 calculate D2E/DX2 analytically ! ! D34 D(5,6,9,10) 119.5948 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,11) -121.7291 calculate D2E/DX2 analytically ! ! D36 D(5,6,9,12) -1.035 calculate D2E/DX2 analytically ! ! D37 D(7,6,9,10) -61.3514 calculate D2E/DX2 analytically ! ! D38 D(7,6,9,11) 57.3248 calculate D2E/DX2 analytically ! ! D39 D(7,6,9,12) 178.0188 calculate D2E/DX2 analytically ! ! D40 D(2,7,8,19) -90.3558 calculate D2E/DX2 analytically ! ! D41 D(2,7,8,27) -67.6276 calculate D2E/DX2 analytically ! ! D42 D(2,7,8,28) -114.2725 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,19) 90.2382 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,27) 112.9664 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,28) 66.3215 calculate D2E/DX2 analytically ! ! D46 D(7,8,19,20) 178.1537 calculate D2E/DX2 analytically ! ! D47 D(7,8,19,29) 0.0626 calculate D2E/DX2 analytically ! ! D48 D(25,8,19,20) -10.1977 calculate D2E/DX2 analytically ! ! D49 D(25,8,19,29) 171.7112 calculate D2E/DX2 analytically ! ! D50 D(19,8,25,20) 14.2953 calculate D2E/DX2 analytically ! ! D51 D(27,8,25,20) -6.6385 calculate D2E/DX2 analytically ! ! D52 D(28,8,25,20) 42.0101 calculate D2E/DX2 analytically ! ! D53 D(7,8,27,17) 66.4146 calculate D2E/DX2 analytically ! ! D54 D(25,8,27,17) -124.7619 calculate D2E/DX2 analytically ! ! D55 D(28,8,27,17) 162.73 calculate D2E/DX2 analytically ! ! D56 D(1,17,27,8) -25.141 calculate D2E/DX2 analytically ! ! D57 D(1,17,27,19) -50.3616 calculate D2E/DX2 analytically ! ! D58 D(8,19,20,21) -102.5557 calculate D2E/DX2 analytically ! ! D59 D(8,19,20,25) 18.3711 calculate D2E/DX2 analytically ! ! D60 D(8,19,20,26) 132.1284 calculate D2E/DX2 analytically ! ! D61 D(27,19,20,21) -20.2665 calculate D2E/DX2 analytically ! ! D62 D(27,19,20,25) 100.6603 calculate D2E/DX2 analytically ! ! D63 D(27,19,20,26) -145.5824 calculate D2E/DX2 analytically ! ! D64 D(28,19,20,21) 173.7923 calculate D2E/DX2 analytically ! ! D65 D(28,19,20,25) -65.2809 calculate D2E/DX2 analytically ! ! D66 D(28,19,20,26) 48.4764 calculate D2E/DX2 analytically ! ! D67 D(29,19,20,21) 76.8723 calculate D2E/DX2 analytically ! ! D68 D(29,19,20,25) -162.2009 calculate D2E/DX2 analytically ! ! D69 D(29,19,20,26) -48.4436 calculate D2E/DX2 analytically ! ! D70 D(20,19,27,17) -64.111 calculate D2E/DX2 analytically ! ! D71 D(28,19,27,17) 102.1731 calculate D2E/DX2 analytically ! ! D72 D(29,19,27,17) -168.6766 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,22) 177.0344 calculate D2E/DX2 analytically ! ! D74 D(19,20,21,23) -62.922 calculate D2E/DX2 analytically ! ! D75 D(19,20,21,24) 57.427 calculate D2E/DX2 analytically ! ! D76 D(25,20,21,22) 58.6397 calculate D2E/DX2 analytically ! ! D77 D(25,20,21,23) 178.6833 calculate D2E/DX2 analytically ! ! D78 D(25,20,21,24) -60.9677 calculate D2E/DX2 analytically ! ! D79 D(26,20,21,22) -58.4494 calculate D2E/DX2 analytically ! ! D80 D(26,20,21,23) 61.5942 calculate D2E/DX2 analytically ! ! D81 D(26,20,21,24) -178.0568 calculate D2E/DX2 analytically ! ! D82 D(19,20,25,8) -18.1086 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,8) 106.0237 calculate D2E/DX2 analytically ! ! D84 D(26,20,25,8) -134.0232 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000199 -0.000018 -0.000038 2 6 0 -0.000118 -0.000109 1.506442 3 6 0 1.196897 -0.000061 2.218455 4 6 0 1.217394 -0.021255 3.612368 5 6 0 0.006110 -0.049568 4.302437 6 6 0 -1.214827 -0.049422 3.632544 7 6 0 -1.246208 -0.021808 2.204577 8 8 0 -2.384711 -0.027884 1.556152 9 6 0 -2.513218 -0.099678 4.394963 10 1 0 -3.136734 0.778303 4.200589 11 1 0 -3.113920 -0.967950 4.106554 12 1 0 -2.332580 -0.151521 5.470766 13 1 0 0.009656 -0.073724 5.388811 14 1 0 2.158601 -0.019721 4.150044 15 1 0 2.134645 0.014410 1.669594 16 1 0 -0.523476 -0.873910 -0.400754 17 1 0 -0.513517 0.874982 -0.409884 18 1 0 1.019660 -0.005014 -0.390490 19 6 0 -3.237108 2.006440 1.120308 20 6 0 -4.418472 1.474757 0.379493 21 6 0 -4.319621 1.574912 -1.141083 22 1 0 -5.193074 1.120642 -1.613448 23 1 0 -4.262940 2.616245 -1.463360 24 1 0 -3.431710 1.055520 -1.509746 25 1 0 -4.497714 0.424568 0.678272 26 1 0 -5.324168 1.964779 0.743527 27 1 0 -2.285522 2.120420 0.637198 28 1 0 -3.259265 2.069486 2.191283 29 35 0 -3.566646 4.442983 0.991073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506479 0.000000 3 C 2.520863 1.392770 0.000000 4 C 3.812146 2.432634 1.394224 0.000000 5 C 4.302765 2.796439 2.400709 1.394348 0.000000 6 C 3.830589 2.449135 2.796158 2.432468 1.392639 7 C 2.532457 1.428498 2.443242 2.837466 2.443376 8 O 2.847525 2.385273 3.642436 4.147678 3.641233 9 C 5.063717 3.830032 4.302565 3.812620 2.521525 10 H 5.299897 4.207460 4.828568 4.465841 3.251648 11 H 5.243686 4.170499 4.804672 4.461024 3.258279 12 H 5.949172 4.602083 4.801841 4.009106 2.616268 13 H 5.389362 3.883079 3.386166 2.148752 1.086648 14 H 4.678032 3.413075 2.157845 1.083959 2.158085 15 H 2.710247 2.141037 1.086659 2.148719 3.386239 16 H 1.094569 2.162135 3.253237 4.456770 4.804165 17 H 1.094118 2.168333 3.255670 4.469654 4.830194 18 H 1.092058 2.153676 2.614963 4.007772 4.801337 19 C 3.969714 3.827982 4.989226 5.492222 4.987141 20 C 4.673343 4.792400 6.090094 6.667272 6.106553 21 C 4.737066 5.305487 6.648234 7.470046 7.140224 22 H 5.552020 6.160892 7.534666 8.349083 7.962324 23 H 5.211248 5.816931 7.085947 7.921710 7.653480 24 H 3.894694 4.689090 6.036368 7.000690 6.842608 25 H 4.568152 4.592884 5.914480 6.439731 5.800328 26 H 5.723457 5.726110 6.968523 7.413947 6.718281 27 H 3.181984 3.236557 4.373106 5.070387 4.836776 28 H 4.439171 3.921004 4.913364 5.141124 4.428322 29 Br 5.782915 5.720735 6.628609 7.048947 6.626669 6 7 8 9 10 6 C 0.000000 7 C 1.428579 0.000000 8 O 2.383380 1.310222 0.000000 9 C 1.506529 2.531634 2.842625 0.000000 10 H 2.168302 2.863273 2.865053 1.094259 0.000000 11 H 2.162159 2.828612 2.814253 1.094495 1.748932 12 H 2.153800 3.444564 3.916913 1.092094 1.767650 13 H 2.141127 3.423337 4.519333 2.711698 3.469524 14 H 3.413020 3.921424 5.231637 4.678918 5.355369 15 H 3.882809 3.423110 4.520977 5.389182 5.897195 16 H 4.174355 2.834814 2.830095 5.249515 5.543581 17 H 4.205661 2.859454 2.860390 5.294839 5.305382 18 H 4.602142 3.445114 3.921693 5.949012 6.242372 19 C 3.824594 3.041893 2.248337 3.960191 3.317609 20 C 4.813399 3.953973 2.789021 4.715171 4.090071 21 C 5.921632 4.815478 3.686178 6.059302 5.528768 22 H 6.686997 5.608944 4.387753 6.691174 6.176468 23 H 6.508841 5.432657 4.431322 6.690120 6.060255 24 H 5.707767 4.442212 3.416094 6.086353 5.724665 25 H 4.441817 3.619551 2.332416 4.245804 3.792640 26 H 5.412034 4.765601 3.643003 5.049396 4.259562 27 H 3.850546 2.850613 2.338702 4.370524 3.901743 28 H 3.278221 2.902772 2.359491 3.180890 2.391543 29 Br 5.717528 5.176040 4.658856 5.773383 4.890368 11 12 13 14 15 11 H 0.000000 12 H 1.771474 0.000000 13 H 3.492929 2.344961 0.000000 14 H 5.357285 4.683202 2.481012 0.000000 15 H 5.869518 5.867925 4.284381 2.480801 0.000000 16 H 5.199526 6.186230 5.868866 5.350975 3.484402 17 H 5.527812 6.240572 5.899035 5.360378 3.475280 18 H 6.183618 6.753762 5.867295 4.681223 2.342544 19 C 4.216615 4.939783 5.752276 6.511398 5.755487 20 C 4.643238 5.737316 6.862899 7.727122 6.836689 21 C 5.954625 7.116562 8.006258 8.515060 7.210591 22 H 6.434557 7.745122 8.804916 9.410919 8.105404 23 H 6.722398 7.711610 8.511361 8.927195 7.583801 24 H 5.978147 7.168862 7.791552 8.027511 6.494337 25 H 3.950584 5.290339 6.538644 7.520447 6.718566 26 H 4.979563 5.981230 7.360967 8.457803 7.765013 27 H 4.718125 5.341097 5.714888 6.055619 5.003898 28 H 3.593801 4.067754 5.050087 6.128197 5.795667 29 Br 6.260142 6.534527 7.247806 7.916646 7.251025 16 17 18 19 20 16 H 0.000000 17 H 1.748944 0.000000 18 H 1.770976 1.767881 0.000000 19 C 4.239558 3.322594 4.944546 0.000000 20 C 4.614761 4.028836 5.688223 1.492353 0.000000 21 C 4.577722 3.938398 5.618494 2.544001 1.527073 22 H 5.220538 4.838095 6.431236 3.476185 2.167306 23 H 5.224357 4.266144 5.993990 2.845968 2.173313 24 H 3.662019 3.123801 4.710855 2.803445 2.172253 25 H 4.317975 4.154609 5.636329 2.070469 1.094735 26 H 5.693345 5.065607 6.738712 2.121207 1.092213 27 H 3.626039 2.405721 4.061753 1.073268 2.243384 28 H 4.781922 3.966364 5.410943 1.073058 2.231603 29 Br 6.282310 4.900501 6.536635 2.462120 3.148016 21 22 23 24 25 21 C 0.000000 22 H 1.091975 0.000000 23 H 1.091535 1.767627 0.000000 24 H 1.092734 1.765616 1.768886 0.000000 25 H 2.159875 2.493997 3.073296 2.514336 0.000000 26 H 2.170914 2.507007 2.533962 3.079836 1.749153 27 H 2.756342 3.810357 2.927177 2.656525 2.787722 28 H 3.531802 4.372173 3.829194 3.841286 2.555135 29 Br 3.652245 4.524019 3.137839 4.212743 4.136712 26 27 28 29 26 H 0.000000 27 H 3.044487 0.000000 28 H 2.524042 1.834653 0.000000 29 Br 3.048222 2.675969 2.677401 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 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 -1.700831 2.379064 -0.996972 2 6 0 -2.317793 1.047620 -0.656246 3 6 0 -3.384909 0.546612 -1.397908 4 6 0 -3.982560 -0.673544 -1.085026 5 6 0 -3.498457 -1.400419 0.001943 6 6 0 -2.432963 -0.939291 0.771052 7 6 0 -1.810192 0.306873 0.454718 8 8 0 -0.810898 0.760697 1.170355 9 6 0 -1.936137 -1.729459 1.953603 10 1 0 -0.888646 -2.024277 1.838491 11 1 0 -1.986481 -1.143597 2.876722 12 1 0 -2.526982 -2.637332 2.092671 13 1 0 -3.961101 -2.349226 0.259876 14 1 0 -4.811586 -1.048565 -1.674130 15 1 0 -3.758485 1.125660 -2.238130 16 1 0 -1.758966 3.075048 -0.154175 17 1 0 -0.638429 2.287862 -1.242082 18 1 0 -2.204978 2.835770 -1.851282 19 6 0 1.226447 0.128247 0.460249 20 6 0 1.953764 0.898459 1.511391 21 6 0 2.576663 2.207406 1.031174 22 1 0 3.044269 2.738110 1.863104 23 1 0 3.340709 2.024175 0.273474 24 1 0 1.818711 2.864928 0.598460 25 1 0 1.208270 1.104072 2.286249 26 1 0 2.706271 0.256494 1.974578 27 1 0 0.880892 0.605356 -0.436892 28 1 0 0.842769 -0.849411 0.680315 29 35 0 3.057793 -0.902287 -0.822799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7965293 0.2536402 0.2412386 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.4355656361 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.10D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316698/Gau-77194.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. Inv3: Mode=1 IEnd= 15759792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 691. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1512 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1394 28. Error on total polarization charges = 0.02921 SCF Done: E(RB3LYP) = -3078.45902075 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 473 NBasis= 473 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 473 NOA= 63 NOB= 63 NVA= 410 NVB= 410 **** Warning!!: The largest alpha MO coefficient is 0.24159215D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.87D-14 1.11D-09 XBig12= 4.05D+02 1.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.87D-14 1.11D-09 XBig12= 3.93D+01 1.22D+00. 87 vectors produced by pass 2 Test12= 2.87D-14 1.11D-09 XBig12= 9.55D-01 1.25D-01. 87 vectors produced by pass 3 Test12= 2.87D-14 1.11D-09 XBig12= 8.07D-03 9.50D-03. 87 vectors produced by pass 4 Test12= 2.87D-14 1.11D-09 XBig12= 1.66D-05 3.33D-04. 78 vectors produced by pass 5 Test12= 2.87D-14 1.11D-09 XBig12= 2.44D-08 1.20D-05. 31 vectors produced by pass 6 Test12= 2.87D-14 1.11D-09 XBig12= 3.30D-11 5.18D-07. 3 vectors produced by pass 7 Test12= 2.87D-14 1.11D-09 XBig12= 4.36D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 547 with 90 vectors. Isotropic polarizability for W= 0.000000 289.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.75307 -62.40776 -56.22600 -56.22440 -56.22438 Alpha occ. eigenvalues -- -19.05201 -10.23218 -10.19283 -10.17214 -10.15636 Alpha occ. eigenvalues -- -10.15305 -10.15301 -10.15246 -10.15243 -10.15195 Alpha occ. eigenvalues -- -10.15194 -10.14727 -8.62611 -6.45223 -6.44716 Alpha occ. eigenvalues -- -6.44709 -2.56329 -2.56192 -2.56187 -2.55784 Alpha occ. eigenvalues -- -2.55783 -0.95841 -0.82786 -0.79602 -0.76606 Alpha occ. eigenvalues -- -0.72803 -0.71100 -0.67644 -0.66535 -0.65995 Alpha occ. eigenvalues -- -0.59006 -0.56111 -0.55726 -0.47659 -0.47130 Alpha occ. eigenvalues -- -0.46014 -0.45279 -0.42819 -0.41921 -0.41455 Alpha occ. eigenvalues -- -0.39969 -0.39132 -0.38959 -0.38861 -0.36422 Alpha occ. eigenvalues -- -0.36125 -0.35662 -0.35346 -0.34347 -0.33099 Alpha occ. eigenvalues -- -0.32602 -0.30872 -0.27061 -0.25487 -0.25455 Alpha occ. eigenvalues -- -0.22918 -0.22237 -0.18005 Alpha virt. eigenvalues -- -0.04973 -0.00018 0.00635 0.01356 0.01676 Alpha virt. eigenvalues -- 0.02013 0.02507 0.02993 0.03411 0.04200 Alpha virt. eigenvalues -- 0.04480 0.05064 0.05475 0.05900 0.06100 Alpha virt. eigenvalues -- 0.06789 0.07423 0.07759 0.07930 0.08566 Alpha virt. eigenvalues -- 0.08911 0.09305 0.09440 0.10137 0.10247 Alpha virt. eigenvalues -- 0.10775 0.10934 0.11404 0.12533 0.12754 Alpha virt. eigenvalues -- 0.14136 0.14312 0.15013 0.15597 0.15913 Alpha virt. eigenvalues -- 0.16099 0.16345 0.16973 0.17543 0.18054 Alpha virt. eigenvalues -- 0.18541 0.18738 0.19566 0.19815 0.19941 Alpha virt. eigenvalues -- 0.20266 0.20807 0.21320 0.21558 0.21768 Alpha virt. eigenvalues -- 0.22298 0.22865 0.23023 0.23411 0.24013 Alpha virt. eigenvalues -- 0.24450 0.25096 0.25355 0.25854 0.26223 Alpha virt. eigenvalues -- 0.26769 0.27045 0.27809 0.28165 0.28913 Alpha virt. eigenvalues -- 0.29042 0.29644 0.30861 0.31243 0.31933 Alpha virt. eigenvalues -- 0.32405 0.32837 0.34103 0.34443 0.35339 Alpha virt. eigenvalues -- 0.36618 0.37407 0.37559 0.38110 0.39313 Alpha virt. eigenvalues -- 0.39960 0.40258 0.40603 0.41126 0.41385 Alpha virt. eigenvalues -- 0.42715 0.42899 0.43905 0.44139 0.44848 Alpha virt. eigenvalues -- 0.45839 0.46141 0.47242 0.49535 0.51443 Alpha virt. eigenvalues -- 0.52135 0.52367 0.52983 0.53489 0.53862 Alpha virt. eigenvalues -- 0.54604 0.55228 0.55502 0.55640 0.57673 Alpha virt. eigenvalues -- 0.58052 0.58944 0.59227 0.59452 0.60360 Alpha virt. eigenvalues -- 0.61391 0.61680 0.62677 0.63000 0.63942 Alpha virt. eigenvalues -- 0.64168 0.64444 0.64748 0.66173 0.66738 Alpha virt. eigenvalues -- 0.66794 0.67894 0.67997 0.69070 0.69561 Alpha virt. eigenvalues -- 0.70322 0.70673 0.71190 0.72136 0.72805 Alpha virt. eigenvalues -- 0.73321 0.73818 0.74333 0.75079 0.75417 Alpha virt. eigenvalues -- 0.76352 0.77081 0.78128 0.79122 0.80350 Alpha virt. eigenvalues -- 0.81155 0.82311 0.82646 0.83391 0.84362 Alpha virt. eigenvalues -- 0.84934 0.85662 0.87362 0.87593 0.88204 Alpha virt. eigenvalues -- 0.90231 0.91829 0.93075 0.94059 0.94821 Alpha virt. eigenvalues -- 0.96369 0.98094 0.98952 1.01194 1.01488 Alpha virt. eigenvalues -- 1.03868 1.05301 1.08056 1.08442 1.09951 Alpha virt. eigenvalues -- 1.10160 1.11134 1.11265 1.13922 1.15225 Alpha virt. eigenvalues -- 1.16446 1.17112 1.18309 1.19674 1.20814 Alpha virt. eigenvalues -- 1.21790 1.23329 1.23957 1.24789 1.26151 Alpha virt. eigenvalues -- 1.26690 1.28970 1.29586 1.30107 1.31469 Alpha virt. eigenvalues -- 1.32648 1.33032 1.34229 1.34837 1.35618 Alpha virt. eigenvalues -- 1.37359 1.37694 1.38829 1.40011 1.41661 Alpha virt. eigenvalues -- 1.42678 1.43436 1.44864 1.47397 1.48359 Alpha virt. eigenvalues -- 1.48484 1.49638 1.51475 1.55577 1.56533 Alpha virt. eigenvalues -- 1.61180 1.62230 1.65971 1.70471 1.71630 Alpha virt. eigenvalues -- 1.74414 1.74812 1.75989 1.77033 1.77943 Alpha virt. eigenvalues -- 1.79213 1.80607 1.81763 1.82539 1.85197 Alpha virt. eigenvalues -- 1.86902 1.87789 1.88823 1.90253 1.91089 Alpha virt. eigenvalues -- 1.93105 1.93712 1.94930 1.98642 1.99455 Alpha virt. eigenvalues -- 2.00364 2.01534 2.02723 2.03970 2.04932 Alpha virt. eigenvalues -- 2.06621 2.08662 2.10456 2.10828 2.11378 Alpha virt. eigenvalues -- 2.14882 2.18200 2.20064 2.23295 2.23627 Alpha virt. eigenvalues -- 2.24084 2.24632 2.26858 2.28834 2.29866 Alpha virt. eigenvalues -- 2.31576 2.33596 2.34723 2.34972 2.36325 Alpha virt. eigenvalues -- 2.37171 2.37781 2.38602 2.39504 2.40644 Alpha virt. eigenvalues -- 2.43216 2.45854 2.47723 2.49074 2.49410 Alpha virt. eigenvalues -- 2.56724 2.57694 2.57927 2.65134 2.67356 Alpha virt. eigenvalues -- 2.67625 2.68059 2.68987 2.70338 2.71152 Alpha virt. eigenvalues -- 2.72790 2.73264 2.75704 2.77852 2.78952 Alpha virt. eigenvalues -- 2.79338 2.81205 2.82505 2.86394 2.86805 Alpha virt. eigenvalues -- 2.87810 2.88398 2.90975 2.95241 2.95435 Alpha virt. eigenvalues -- 2.98875 3.00400 3.04531 3.07136 3.10650 Alpha virt. eigenvalues -- 3.11224 3.13529 3.14823 3.19559 3.19866 Alpha virt. eigenvalues -- 3.20650 3.22324 3.22720 3.25304 3.26060 Alpha virt. eigenvalues -- 3.27013 3.27536 3.29415 3.29874 3.31792 Alpha virt. eigenvalues -- 3.32173 3.33487 3.34944 3.37180 3.38999 Alpha virt. eigenvalues -- 3.39523 3.40414 3.42150 3.44295 3.46445 Alpha virt. eigenvalues -- 3.47449 3.50134 3.51121 3.51211 3.51964 Alpha virt. eigenvalues -- 3.52913 3.53370 3.53504 3.58727 3.59908 Alpha virt. eigenvalues -- 3.60058 3.60677 3.61825 3.62012 3.63276 Alpha virt. eigenvalues -- 3.64256 3.64415 3.65518 3.67179 3.68479 Alpha virt. eigenvalues -- 3.70073 3.70739 3.72365 3.77524 3.77635 Alpha virt. eigenvalues -- 3.80377 3.83758 3.85360 3.87490 3.88419 Alpha virt. eigenvalues -- 3.92031 3.96179 3.99227 4.00103 4.07559 Alpha virt. eigenvalues -- 4.08603 4.13930 4.15322 4.17281 4.21611 Alpha virt. eigenvalues -- 4.23001 4.23290 4.23424 4.24554 4.26246 Alpha virt. eigenvalues -- 4.28649 4.36949 4.40074 4.41480 4.51184 Alpha virt. eigenvalues -- 4.60117 4.64668 4.68115 4.86734 4.88720 Alpha virt. eigenvalues -- 5.23398 5.25937 5.48696 6.03838 6.25972 Alpha virt. eigenvalues -- 6.27077 6.30421 6.34110 6.37291 6.80943 Alpha virt. eigenvalues -- 6.94959 7.05851 7.16873 7.33632 7.44601 Alpha virt. eigenvalues -- 7.62367 7.63896 7.74707 23.68617 23.88858 Alpha virt. eigenvalues -- 23.95030 23.95277 23.97698 24.06450 24.10271 Alpha virt. eigenvalues -- 24.13114 24.19589 24.20121 24.29395 48.06600 Alpha virt. eigenvalues -- 50.15296 289.83767 289.85223 289.960421020.87931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.937993 0.268181 -0.134130 -0.053291 0.201871 -0.655441 2 C 0.268181 8.400824 -1.074584 0.661616 -0.603987 0.273344 3 C -0.134130 -1.074584 7.530159 -0.321046 0.336843 -0.765701 4 C -0.053291 0.661616 -0.321046 6.001534 -0.361571 0.764628 5 C 0.201871 -0.603987 0.336843 -0.361571 7.672295 -1.353863 6 C -0.655441 0.273344 -0.765701 0.764628 -1.353863 8.771325 7 C -0.124213 -2.061101 0.674804 -0.918106 0.678325 -2.197795 8 O -0.103677 -0.012305 -0.061509 0.011465 -0.016398 0.064354 9 C -0.126321 -0.622740 0.136675 -0.017908 -0.262668 0.368483 10 H -0.000662 0.025109 0.007418 -0.002751 -0.008613 -0.030238 11 H 0.001641 0.025914 -0.000666 -0.001443 -0.033607 -0.035614 12 H 0.000343 -0.005457 -0.004650 0.011908 -0.007745 -0.082522 13 H -0.002623 -0.027179 0.048026 -0.052664 0.393099 -0.061537 14 H 0.001297 0.020398 -0.075686 0.449868 -0.075099 0.020906 15 H 0.009684 -0.068929 0.399666 -0.059383 0.051960 -0.032606 16 H 0.412747 -0.032888 -0.025061 -0.001173 -0.000888 0.022109 17 H 0.400591 -0.035330 -0.017933 -0.002949 0.007801 0.029446 18 H 0.419208 -0.078309 -0.002701 0.013919 -0.005950 -0.004459 19 C -0.037030 0.110562 -0.034726 0.026938 -0.046731 0.150282 20 C 0.017966 -0.041223 0.006933 -0.003287 0.015044 -0.046502 21 C 0.006264 0.012447 0.007446 -0.002617 0.002470 -0.025399 22 H -0.000070 0.000109 -0.000026 0.000001 -0.000041 -0.000706 23 H -0.000511 -0.000770 -0.000122 -0.000004 0.000036 0.001085 24 H -0.001076 0.003137 0.001125 0.000068 -0.000078 -0.001138 25 H 0.001554 0.007875 0.000437 -0.000081 -0.000926 -0.007143 26 H -0.000364 0.000202 -0.000208 0.000073 -0.000160 0.001908 27 H 0.003410 0.018256 -0.004792 0.000035 0.000921 0.005916 28 H -0.001326 0.005951 0.005215 -0.001258 -0.003434 -0.003503 29 Br -0.007501 0.015930 0.003731 0.003502 0.003657 0.013652 7 8 9 10 11 12 1 C -0.124213 -0.103677 -0.126321 -0.000662 0.001641 0.000343 2 C -2.061101 -0.012305 -0.622740 0.025109 0.025914 -0.005457 3 C 0.674804 -0.061509 0.136675 0.007418 -0.000666 -0.004650 4 C -0.918106 0.011465 -0.017908 -0.002751 -0.001443 0.011908 5 C 0.678325 -0.016398 -0.262668 -0.008613 -0.033607 -0.007745 6 C -2.197795 0.064354 0.368483 -0.030238 -0.035614 -0.082522 7 C 10.408484 0.149742 -0.086715 -0.049519 -0.003383 0.037735 8 O 0.149742 8.844119 -0.116758 0.004489 -0.001175 0.000602 9 C -0.086715 -0.116758 5.924779 0.406147 0.411278 0.418355 10 H -0.049519 0.004489 0.406147 0.600215 -0.041130 -0.028836 11 H -0.003383 -0.001175 0.411278 -0.041130 0.586652 -0.029023 12 H 0.037735 0.000602 0.418355 -0.028836 -0.029023 0.570048 13 H 0.013541 -0.001259 0.011242 0.000248 0.000363 0.004419 14 H -0.003360 0.000177 0.001274 0.000020 0.000018 -0.000086 15 H 0.024028 -0.001294 -0.002643 -0.000002 -0.000003 0.000001 16 H -0.012284 0.000371 0.001042 -0.000002 -0.000008 0.000001 17 H -0.034633 0.003768 -0.000426 -0.000010 -0.000004 0.000000 18 H 0.025721 0.000442 0.000509 0.000000 0.000000 -0.000001 19 C -0.260747 0.112457 -0.010180 0.000212 0.000223 0.000656 20 C 0.070570 -0.048271 -0.001703 0.000832 -0.001543 0.000058 21 C 0.019280 -0.031352 -0.002895 -0.000244 0.000336 -0.000013 22 H 0.000460 -0.000123 0.000065 -0.000000 0.000000 -0.000000 23 H 0.000671 -0.000193 0.000057 -0.000000 0.000000 -0.000000 24 H -0.002338 0.002737 0.000195 0.000000 -0.000002 0.000000 25 H 0.007098 -0.015453 0.002316 -0.000223 0.000252 -0.000009 26 H -0.002762 0.002956 -0.000031 0.000056 -0.000017 0.000000 27 H -0.014849 -0.036955 -0.000927 -0.000178 0.000032 -0.000004 28 H 0.003996 -0.030785 0.001723 0.002509 0.000126 -0.000132 29 Br -0.049543 0.027553 -0.004219 0.001546 -0.000361 -0.000011 13 14 15 16 17 18 1 C -0.002623 0.001297 0.009684 0.412747 0.400591 0.419208 2 C -0.027179 0.020398 -0.068929 -0.032888 -0.035330 -0.078309 3 C 0.048026 -0.075686 0.399666 -0.025061 -0.017933 -0.002701 4 C -0.052664 0.449868 -0.059383 -0.001173 -0.002949 0.013919 5 C 0.393099 -0.075099 0.051960 -0.000888 0.007801 -0.005950 6 C -0.061537 0.020906 -0.032606 0.022109 0.029446 -0.004459 7 C 0.013541 -0.003360 0.024028 -0.012284 -0.034633 0.025721 8 O -0.001259 0.000177 -0.001294 0.000371 0.003768 0.000442 9 C 0.011242 0.001274 -0.002643 0.001042 -0.000426 0.000509 10 H 0.000248 0.000020 -0.000002 -0.000002 -0.000010 0.000000 11 H 0.000363 0.000018 -0.000003 -0.000008 -0.000004 0.000000 12 H 0.004419 -0.000086 0.000001 0.000001 0.000000 -0.000001 13 H 0.598887 -0.005319 -0.000671 -0.000002 -0.000002 0.000001 14 H -0.005319 0.588087 -0.005347 0.000017 0.000019 -0.000086 15 H -0.000671 -0.005347 0.599059 0.000364 0.000242 0.004418 16 H -0.000002 0.000017 0.000364 0.585637 -0.041088 -0.029189 17 H -0.000002 0.000019 0.000242 -0.041088 0.599395 -0.028682 18 H 0.000001 -0.000086 0.004418 -0.029189 -0.028682 0.571201 19 C 0.000171 0.000014 -0.000007 -0.001444 0.002176 0.000719 20 C -0.000137 0.000008 -0.000019 -0.000712 0.002257 -0.000262 21 C -0.000001 0.000000 0.000006 0.000851 -0.002784 0.000079 22 H -0.000000 0.000000 0.000000 0.000003 -0.000005 -0.000001 23 H 0.000000 0.000000 -0.000000 -0.000000 -0.000008 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000073 0.000869 0.000021 25 H 0.000000 0.000000 0.000000 0.000092 -0.000163 -0.000002 26 H 0.000000 -0.000000 0.000000 -0.000002 0.000021 0.000000 27 H -0.000003 0.000000 0.000002 0.000179 0.001625 -0.000104 28 H 0.000002 0.000000 -0.000003 0.000016 -0.000115 -0.000002 29 Br 0.000014 -0.000002 0.000002 -0.000388 0.001545 -0.000002 19 20 21 22 23 24 1 C -0.037030 0.017966 0.006264 -0.000070 -0.000511 -0.001076 2 C 0.110562 -0.041223 0.012447 0.000109 -0.000770 0.003137 3 C -0.034726 0.006933 0.007446 -0.000026 -0.000122 0.001125 4 C 0.026938 -0.003287 -0.002617 0.000001 -0.000004 0.000068 5 C -0.046731 0.015044 0.002470 -0.000041 0.000036 -0.000078 6 C 0.150282 -0.046502 -0.025399 -0.000706 0.001085 -0.001138 7 C -0.260747 0.070570 0.019280 0.000460 0.000671 -0.002338 8 O 0.112457 -0.048271 -0.031352 -0.000123 -0.000193 0.002737 9 C -0.010180 -0.001703 -0.002895 0.000065 0.000057 0.000195 10 H 0.000212 0.000832 -0.000244 -0.000000 -0.000000 0.000000 11 H 0.000223 -0.001543 0.000336 0.000000 0.000000 -0.000002 12 H 0.000656 0.000058 -0.000013 -0.000000 -0.000000 0.000000 13 H 0.000171 -0.000137 -0.000001 -0.000000 0.000000 0.000000 14 H 0.000014 0.000008 0.000000 0.000000 0.000000 -0.000000 15 H -0.000007 -0.000019 0.000006 0.000000 -0.000000 -0.000000 16 H -0.001444 -0.000712 0.000851 0.000003 -0.000000 -0.000073 17 H 0.002176 0.002257 -0.002784 -0.000005 -0.000008 0.000869 18 H 0.000719 -0.000262 0.000079 -0.000001 -0.000000 0.000021 19 C 5.292199 0.076323 -0.086689 0.022921 -0.022525 -0.013495 20 C 0.076323 5.185382 0.175045 -0.035836 -0.036155 -0.048253 21 C -0.086689 0.175045 5.238093 0.393751 0.429423 0.429651 22 H 0.022921 -0.035836 0.393751 0.566455 -0.028622 -0.028388 23 H -0.022525 -0.036155 0.429423 -0.028622 0.556011 -0.032836 24 H -0.013495 -0.048253 0.429651 -0.028388 -0.032836 0.564599 25 H -0.080332 0.446255 -0.024429 -0.005653 0.007006 -0.006403 26 H -0.025728 0.411416 -0.039840 -0.004952 -0.006015 0.007298 27 H 0.448009 -0.042624 -0.008333 -0.000213 0.000592 0.002372 28 H 0.409950 -0.017508 0.006244 -0.000301 0.000067 0.000035 29 Br 0.129976 -0.057929 -0.021492 -0.000034 0.005296 -0.000151 25 26 27 28 29 1 C 0.001554 -0.000364 0.003410 -0.001326 -0.007501 2 C 0.007875 0.000202 0.018256 0.005951 0.015930 3 C 0.000437 -0.000208 -0.004792 0.005215 0.003731 4 C -0.000081 0.000073 0.000035 -0.001258 0.003502 5 C -0.000926 -0.000160 0.000921 -0.003434 0.003657 6 C -0.007143 0.001908 0.005916 -0.003503 0.013652 7 C 0.007098 -0.002762 -0.014849 0.003996 -0.049543 8 O -0.015453 0.002956 -0.036955 -0.030785 0.027553 9 C 0.002316 -0.000031 -0.000927 0.001723 -0.004219 10 H -0.000223 0.000056 -0.000178 0.002509 0.001546 11 H 0.000252 -0.000017 0.000032 0.000126 -0.000361 12 H -0.000009 0.000000 -0.000004 -0.000132 -0.000011 13 H 0.000000 0.000000 -0.000003 0.000002 0.000014 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 15 H 0.000000 0.000000 0.000002 -0.000003 0.000002 16 H 0.000092 -0.000002 0.000179 0.000016 -0.000388 17 H -0.000163 0.000021 0.001625 -0.000115 0.001545 18 H -0.000002 0.000000 -0.000104 -0.000002 -0.000002 19 C -0.080332 -0.025728 0.448009 0.409950 0.129976 20 C 0.446255 0.411416 -0.042624 -0.017508 -0.057929 21 C -0.024429 -0.039840 -0.008333 0.006244 -0.021492 22 H -0.005653 -0.004952 -0.000213 -0.000301 -0.000034 23 H 0.007006 -0.006015 0.000592 0.000067 0.005296 24 H -0.006403 0.007298 0.002372 0.000035 -0.000151 25 H 0.556144 -0.036831 0.001858 -0.001857 0.005100 26 H -0.036831 0.580900 0.005085 -0.004483 -0.006417 27 H 0.001858 0.005085 0.514620 -0.025311 -0.042538 28 H -0.001857 -0.004483 -0.025311 0.519128 -0.043821 29 Br 0.005100 -0.006417 -0.042538 -0.043821 35.651689 Mulliken charges: 1 1 C -0.434511 2 C 0.814950 3 C -0.634940 4 C -0.146025 5 C -0.582564 6 C 0.816725 7 C -0.293106 8 O -0.747724 9 C -0.428007 10 H 0.113606 11 H 0.121142 12 H 0.114363 13 H 0.081382 14 H 0.082881 15 H 0.081473 16 H 0.121774 17 H 0.114373 18 H 0.113511 19 C -0.164152 20 C -0.026123 21 C -0.475295 22 H 0.121207 23 H 0.127516 24 H 0.122123 25 H 0.143516 26 H 0.117894 27 H 0.173918 28 H 0.178877 29 Br -0.628784 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084853 2 C 0.814950 3 C -0.553467 4 C -0.063144 5 C -0.501181 6 C 0.816725 7 C -0.293106 8 O -0.747724 9 C -0.078896 19 C 0.188643 20 C 0.235287 21 C -0.104449 29 Br -0.628784 APT charges: 1 1 C 0.155346 2 C -0.160055 3 C 0.089551 4 C -0.369516 5 C 0.091528 6 C -0.164329 7 C 0.925198 8 O -1.807482 9 C 0.155578 10 H -0.052983 11 H -0.050319 12 H -0.041402 13 H 0.002493 14 H 0.013221 15 H 0.002839 16 H -0.050845 17 H -0.051744 18 H -0.041084 19 C 1.774741 20 C -0.020893 21 C 0.080522 22 H -0.034901 23 H -0.001161 24 H -0.021926 25 H 0.008318 26 H -0.035360 27 H -0.067150 28 H -0.062229 29 Br -1.265953 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011672 2 C -0.160055 3 C 0.092390 4 C -0.356295 5 C 0.094020 6 C -0.164329 7 C 0.925198 8 O -1.807482 9 C 0.010874 19 C 1.645361 20 C -0.047934 21 C 0.022534 29 Br -1.265953 Electronic spatial extent (au): = 4692.8237 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9071 Y= 1.6811 Z= 1.4005 Tot= 2.9025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.3394 YY= -102.4450 ZZ= -104.3068 XY= 10.9809 XZ= 11.7981 YZ= -6.4960 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9756 YY= 12.9187 ZZ= 11.0570 XY= 10.9809 XZ= 11.7981 YZ= -6.4960 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.4081 YYY= -20.7904 ZZZ= -15.6144 XYY= 22.1757 XXY= 15.9393 XXZ= 18.0750 XZZ= 31.5631 YZZ= -2.9751 YYZ= -3.0116 XYZ= 1.1329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4662.7013 YYYY= -1179.9584 ZZZZ= -878.7076 XXXY= 44.0147 XXXZ= 46.9615 YYYX= -53.8157 YYYZ= 13.7770 ZZZX= -43.0553 ZZZY= 15.0064 XXYY= -903.5011 XXZZ= -844.1550 YYZZ= -341.5561 XXYZ= -18.2627 YYXZ= -14.3430 ZZXY= -23.1864 N-N= 1.037435565636D+03 E-N=-9.420609835912D+03 KE= 3.073323731010D+03 Exact polarizability: 379.942 -1.084 247.101 7.796 -2.830 240.909 Approx polarizability: 375.081 -0.190 266.305 9.539 -0.021 267.574 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -379.4639 -8.3306 -2.3617 -0.0093 -0.0066 0.0066 Low frequencies --- 23.1465 28.3112 31.3375 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 412.3138123 72.2337834 73.8397161 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 -- -379.4633 28.1591 30.0660 Red. masses -- 9.2406 6.6337 4.1294 Frc consts -- 0.7840 0.0031 0.0022 IR Inten -- 1963.1536 0.9496 1.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 -0.07 0.01 0.01 0.06 -0.11 -0.16 2 6 -0.04 0.00 -0.01 -0.11 0.03 0.02 0.01 -0.06 -0.07 3 6 -0.01 -0.01 -0.02 -0.21 0.11 0.11 -0.03 -0.05 -0.02 4 6 -0.02 -0.01 -0.02 -0.24 0.13 0.12 -0.08 -0.00 0.06 5 6 -0.01 -0.02 -0.02 -0.17 0.06 0.04 -0.11 0.04 0.11 6 6 -0.04 -0.01 -0.00 -0.07 -0.02 -0.04 -0.08 0.04 0.06 7 6 -0.06 0.05 0.06 -0.05 -0.03 -0.05 -0.02 -0.01 -0.03 8 8 -0.19 0.06 0.08 0.02 -0.09 -0.10 0.00 -0.01 -0.06 9 6 -0.02 -0.00 -0.00 0.01 -0.09 -0.13 -0.10 0.10 0.11 10 1 -0.01 0.02 -0.01 -0.02 -0.13 -0.24 -0.10 0.09 0.14 11 1 -0.01 -0.00 0.00 0.12 -0.13 -0.09 -0.11 0.14 0.08 12 1 0.00 -0.02 0.00 -0.02 -0.08 -0.11 -0.11 0.11 0.15 13 1 -0.00 -0.03 -0.03 -0.19 0.08 0.05 -0.15 0.08 0.17 14 1 -0.02 -0.02 -0.03 -0.32 0.20 0.19 -0.11 -0.00 0.10 15 1 -0.00 -0.02 -0.04 -0.26 0.16 0.16 -0.01 -0.09 -0.06 16 1 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.10 -0.05 -0.21 17 1 -0.01 -0.01 0.02 -0.10 -0.05 -0.08 0.06 -0.17 -0.17 18 1 0.01 0.00 -0.02 -0.12 0.05 0.06 0.07 -0.14 -0.19 19 6 0.65 -0.27 -0.29 0.05 -0.05 -0.06 0.01 -0.02 -0.03 20 6 0.15 -0.06 -0.07 -0.02 0.03 -0.07 -0.02 -0.14 0.07 21 6 0.04 0.01 0.00 -0.07 0.04 -0.12 0.05 -0.11 0.22 22 1 -0.06 0.05 0.03 -0.13 0.10 -0.13 0.02 -0.20 0.29 23 1 0.11 0.11 0.05 -0.04 0.05 -0.08 0.08 -0.07 0.24 24 1 -0.00 -0.07 -0.04 -0.09 -0.01 -0.17 0.09 -0.05 0.24 25 1 -0.16 -0.16 -0.35 -0.05 0.03 -0.11 -0.05 -0.18 0.05 26 1 0.14 0.12 0.20 -0.00 0.09 -0.02 -0.06 -0.20 0.05 27 1 0.03 -0.02 0.07 0.05 -0.11 -0.09 0.06 0.07 -0.00 28 1 0.09 0.01 0.00 0.09 -0.06 -0.03 -0.03 -0.03 -0.14 29 35 -0.06 0.04 0.05 0.16 -0.02 0.05 0.05 0.06 -0.05 4 5 6 A A A Frequencies -- 46.9437 80.8872 96.9705 Red. masses -- 3.8511 2.6644 4.0379 Frc consts -- 0.0050 0.0103 0.0224 IR Inten -- 0.6123 2.2819 1.4587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.08 -0.04 -0.01 -0.02 0.03 -0.19 0.12 0.15 2 6 -0.11 0.04 -0.03 -0.02 -0.02 0.01 -0.08 0.04 0.04 3 6 -0.11 -0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.03 -0.04 4 6 -0.02 -0.06 0.04 -0.02 -0.01 -0.02 0.09 -0.08 -0.10 5 6 0.09 -0.04 0.00 -0.04 -0.02 -0.02 0.03 -0.03 -0.04 6 6 0.10 0.02 -0.04 -0.05 -0.03 -0.00 -0.06 0.04 0.04 7 6 -0.00 0.07 -0.06 -0.03 -0.03 0.01 -0.06 0.04 0.03 8 8 -0.00 0.13 -0.10 -0.04 -0.04 0.02 -0.04 0.03 0.01 9 6 0.20 0.04 -0.08 -0.07 -0.04 -0.00 -0.17 0.13 0.15 10 1 0.20 0.06 -0.15 -0.06 -0.03 0.02 -0.13 0.19 0.30 11 1 0.26 0.05 -0.08 -0.10 -0.06 0.01 -0.33 0.18 0.11 12 1 0.24 0.03 -0.03 -0.06 -0.05 -0.03 -0.13 0.11 0.12 13 1 0.17 -0.08 0.02 -0.05 -0.02 -0.03 0.06 -0.05 -0.06 14 1 -0.02 -0.11 0.08 -0.02 0.00 -0.03 0.17 -0.14 -0.17 15 1 -0.20 -0.03 0.05 0.00 -0.00 -0.01 0.02 -0.04 -0.05 16 1 -0.21 0.08 -0.04 -0.01 -0.03 0.03 -0.26 0.05 0.21 17 1 -0.21 0.14 -0.08 -0.01 -0.03 0.04 -0.18 0.24 0.16 18 1 -0.26 0.06 -0.02 0.00 -0.01 0.03 -0.22 0.14 0.18 19 6 -0.01 0.04 -0.03 -0.03 0.07 0.01 -0.01 -0.04 -0.04 20 6 -0.01 -0.06 0.05 0.00 0.07 -0.01 -0.02 -0.05 -0.04 21 6 0.12 -0.09 0.14 0.30 -0.10 -0.10 -0.02 -0.04 -0.03 22 1 0.10 -0.16 0.20 0.25 -0.06 -0.10 -0.03 -0.04 -0.03 23 1 0.16 -0.11 0.19 0.38 -0.34 0.04 -0.02 -0.04 -0.03 24 1 0.20 -0.01 0.12 0.47 -0.03 -0.31 -0.03 -0.05 -0.03 25 1 -0.04 -0.03 0.01 -0.05 0.30 -0.12 -0.02 -0.06 -0.04 26 1 -0.09 -0.14 0.07 -0.17 -0.01 0.15 -0.02 -0.05 -0.04 27 1 0.07 0.11 -0.02 -0.02 0.06 -0.00 -0.00 -0.04 -0.04 28 1 -0.08 0.05 -0.10 -0.01 0.07 0.01 -0.01 -0.05 -0.05 29 35 -0.01 -0.03 0.02 -0.00 0.03 0.02 0.09 -0.03 -0.03 7 8 9 A A A Frequencies -- 128.2599 143.1883 157.5198 Red. masses -- 4.1501 1.0675 1.0993 Frc consts -- 0.0402 0.0129 0.0161 IR Inten -- 9.2086 0.5179 0.5082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 -0.02 0.01 0.02 -0.01 0.00 -0.00 2 6 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 3 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.01 4 6 -0.04 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 5 6 -0.05 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.01 6 6 -0.04 -0.03 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 7 6 -0.03 -0.03 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.01 8 8 -0.04 -0.02 0.02 -0.01 -0.00 0.00 -0.03 0.03 0.02 9 6 -0.08 -0.04 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 -0.02 10 1 -0.02 0.12 0.10 -0.17 -0.49 -0.27 0.03 0.04 -0.03 11 1 -0.27 -0.12 0.03 0.53 0.18 -0.10 -0.01 -0.05 0.00 12 1 0.03 -0.13 -0.14 -0.35 0.27 0.33 0.06 -0.04 -0.05 13 1 -0.05 -0.01 -0.02 -0.03 0.01 0.02 -0.01 0.01 0.01 14 1 -0.04 -0.00 -0.02 0.02 -0.02 -0.03 -0.02 0.01 0.01 15 1 -0.02 -0.00 -0.00 0.03 -0.02 -0.03 0.02 -0.02 -0.02 16 1 -0.02 -0.03 0.02 -0.05 0.00 0.01 -0.51 0.19 -0.19 17 1 -0.02 -0.02 0.01 -0.01 0.02 0.05 0.13 0.08 0.56 18 1 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.35 -0.25 -0.35 19 6 0.11 0.22 0.00 0.01 0.01 0.01 -0.00 -0.02 0.04 20 6 0.09 0.18 0.05 0.01 0.02 0.01 0.00 0.00 0.02 21 6 0.08 0.24 0.19 0.01 0.02 0.02 -0.00 -0.01 -0.01 22 1 0.08 0.13 0.26 0.00 0.02 0.02 0.00 0.01 -0.02 23 1 0.08 0.34 0.17 0.02 0.02 0.02 -0.01 -0.02 -0.01 24 1 0.08 0.29 0.28 0.01 0.02 0.01 -0.01 -0.01 -0.02 25 1 0.06 0.09 0.05 0.00 0.02 0.01 0.01 0.01 0.02 26 1 0.08 0.15 0.02 0.01 0.02 0.02 0.01 0.01 0.03 27 1 0.15 0.25 -0.00 0.01 0.01 0.01 -0.01 -0.04 0.03 28 1 0.07 0.24 -0.03 0.01 0.01 0.02 0.01 -0.02 0.05 29 35 0.01 -0.08 -0.04 0.00 -0.00 -0.01 0.01 -0.00 -0.01 10 11 12 A A A Frequencies -- 166.2241 186.0652 194.4383 Red. masses -- 2.9181 1.3473 3.1214 Frc consts -- 0.0475 0.0275 0.0695 IR Inten -- 8.4345 2.2591 13.6449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.07 -0.04 0.01 -0.00 0.07 -0.05 -0.09 2 6 -0.04 0.01 -0.02 -0.00 -0.01 -0.02 -0.05 0.04 0.05 3 6 -0.04 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.01 -0.00 4 6 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 0.03 -0.02 -0.02 5 6 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 6 6 -0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.06 0.04 0.05 7 6 -0.02 0.03 -0.01 0.02 -0.02 -0.03 -0.12 0.09 0.12 8 8 -0.05 0.04 0.02 0.02 -0.02 -0.03 -0.15 0.11 0.16 9 6 -0.00 0.02 -0.02 -0.04 0.01 0.01 0.06 -0.07 -0.07 10 1 0.01 0.07 -0.00 -0.04 -0.01 0.04 0.06 -0.03 -0.21 11 1 -0.05 0.00 -0.02 -0.06 0.03 -0.01 0.15 -0.18 0.01 12 1 0.04 -0.01 -0.05 -0.06 0.02 0.01 0.10 -0.10 -0.12 13 1 0.03 -0.02 -0.03 -0.03 0.01 0.01 0.07 -0.05 -0.07 14 1 -0.02 -0.02 -0.01 -0.04 0.01 0.01 0.08 -0.06 -0.08 15 1 -0.05 0.00 0.00 -0.03 0.01 0.01 0.07 -0.05 -0.06 16 1 0.18 -0.04 -0.03 -0.09 0.00 0.00 0.31 -0.00 -0.12 17 1 -0.09 -0.05 -0.30 -0.04 0.06 0.02 0.02 -0.22 -0.26 18 1 -0.18 0.06 0.05 -0.05 -0.00 -0.00 0.00 -0.02 -0.04 19 6 0.07 -0.12 0.29 0.01 -0.01 0.05 -0.07 0.04 -0.03 20 6 0.07 0.04 0.16 0.10 -0.02 0.01 -0.02 -0.02 -0.03 21 6 0.00 -0.00 -0.04 0.04 -0.01 -0.03 0.00 -0.03 -0.02 22 1 -0.12 0.21 -0.10 0.50 -0.22 -0.15 0.32 -0.22 -0.09 23 1 0.08 -0.09 0.06 -0.33 0.04 -0.42 -0.25 -0.03 -0.28 24 1 -0.02 -0.16 -0.23 -0.08 0.17 0.45 -0.04 0.13 0.30 25 1 0.08 0.11 0.15 0.20 -0.06 0.11 0.02 -0.03 0.01 26 1 0.11 0.13 0.24 0.16 -0.03 -0.11 -0.02 -0.07 -0.08 27 1 -0.03 -0.24 0.28 0.01 -0.01 0.05 -0.07 0.07 -0.01 28 1 0.18 -0.14 0.42 0.02 -0.01 0.06 -0.11 0.04 -0.05 29 35 0.01 -0.00 -0.04 -0.01 0.02 0.02 0.05 -0.01 -0.01 13 14 15 A A A Frequencies -- 238.3296 278.7896 306.6546 Red. masses -- 2.8171 2.1383 2.1947 Frc consts -- 0.0943 0.0979 0.1216 IR Inten -- 0.0258 20.9339 11.5091 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.07 0.09 -0.03 0.12 0.03 -0.03 0.06 2 6 -0.06 0.04 0.06 -0.01 -0.01 -0.03 0.01 -0.04 -0.04 3 6 -0.15 0.11 0.15 -0.02 0.00 -0.03 -0.02 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 0.01 -0.00 5 6 0.15 -0.11 -0.14 -0.03 -0.02 -0.01 -0.03 -0.03 -0.03 6 6 0.06 -0.05 -0.06 -0.02 -0.02 -0.03 -0.01 -0.03 -0.06 7 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.04 -0.03 -0.03 -0.03 8 8 -0.00 0.00 0.00 -0.06 -0.05 -0.03 -0.10 -0.01 0.07 9 6 -0.08 0.05 0.08 0.12 0.14 0.01 0.07 0.11 -0.00 10 1 -0.12 -0.12 0.20 0.15 0.26 -0.03 0.08 0.17 -0.01 11 1 -0.07 0.23 -0.04 0.13 0.26 -0.06 0.07 0.23 -0.08 12 1 -0.23 0.16 0.20 0.23 0.09 0.17 0.13 0.09 0.14 13 1 0.26 -0.20 -0.25 -0.04 -0.02 -0.01 -0.05 -0.02 -0.02 14 1 -0.00 0.00 0.00 -0.04 0.01 0.00 -0.10 0.05 0.03 15 1 -0.26 0.19 0.25 -0.03 0.00 -0.02 -0.04 0.01 -0.01 16 1 0.09 0.10 -0.20 0.12 -0.13 0.21 0.03 -0.11 0.13 17 1 0.10 -0.24 0.06 0.10 -0.09 0.17 0.04 -0.03 0.08 18 1 0.24 -0.15 -0.20 0.17 0.12 0.15 0.06 0.06 0.09 19 6 -0.00 0.01 -0.01 0.03 -0.04 0.01 -0.07 0.07 0.01 20 6 -0.01 0.00 -0.01 -0.12 0.07 0.04 0.16 -0.08 -0.04 21 6 0.00 0.01 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.02 22 1 0.01 -0.01 0.01 0.25 -0.14 -0.04 -0.25 0.16 0.02 23 1 -0.00 0.01 0.00 -0.17 -0.08 -0.14 0.18 0.09 0.13 24 1 0.01 0.02 0.02 0.03 0.16 0.20 -0.04 -0.19 -0.21 25 1 -0.01 0.00 -0.01 -0.25 0.17 -0.11 0.36 -0.21 0.19 26 1 -0.01 0.00 -0.00 -0.21 0.10 0.24 0.29 -0.14 -0.33 27 1 0.01 0.01 -0.02 -0.01 -0.08 0.01 -0.04 0.14 0.03 28 1 -0.01 0.01 -0.01 0.05 -0.04 0.06 -0.09 0.07 -0.05 29 35 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 314.0080 326.5282 398.3398 Red. masses -- 3.9501 3.8729 2.0483 Frc consts -- 0.2295 0.2433 0.1915 IR Inten -- 8.9076 13.0370 10.6677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.14 -0.09 0.19 -0.00 -0.00 -0.00 2 6 0.16 -0.10 -0.13 -0.08 -0.04 -0.03 -0.00 0.00 0.01 3 6 0.04 -0.01 -0.01 -0.06 -0.03 -0.05 -0.00 0.00 0.01 4 6 -0.09 0.09 0.12 -0.01 -0.05 0.00 0.01 -0.00 -0.01 5 6 0.05 0.00 0.00 0.02 0.01 0.03 -0.01 0.00 -0.00 6 6 0.17 -0.10 -0.11 0.02 0.02 0.05 -0.01 0.00 0.00 7 6 0.10 -0.04 -0.05 -0.03 0.03 -0.02 0.01 -0.00 0.00 8 8 -0.14 0.16 0.13 0.00 0.26 -0.21 0.01 -0.02 -0.01 9 6 -0.08 -0.06 0.03 -0.07 -0.12 0.00 0.00 0.00 0.00 10 1 -0.10 -0.23 0.26 -0.09 -0.20 0.03 0.00 0.01 -0.01 11 1 -0.17 0.05 -0.04 -0.09 -0.23 0.08 0.01 0.00 0.00 12 1 -0.24 0.05 0.03 -0.15 -0.09 -0.13 0.01 0.00 0.01 13 1 -0.04 0.07 0.08 0.05 0.01 0.04 -0.01 -0.00 -0.00 14 1 -0.27 0.22 0.31 0.01 -0.12 0.03 0.02 -0.01 -0.02 15 1 -0.04 0.04 0.07 -0.07 -0.05 -0.06 0.00 0.01 0.01 16 1 -0.11 -0.11 0.12 0.21 -0.25 0.32 -0.01 0.01 -0.01 17 1 -0.04 0.27 -0.08 0.14 -0.26 0.29 0.00 -0.01 0.01 18 1 -0.18 0.08 0.11 0.30 0.16 0.23 0.01 -0.01 -0.01 19 6 -0.01 0.01 -0.02 -0.00 0.01 0.02 0.10 0.17 -0.03 20 6 -0.09 0.02 0.02 0.04 -0.02 0.01 -0.00 -0.03 0.18 21 6 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.08 -0.10 -0.08 22 1 0.07 -0.07 -0.03 -0.04 0.04 -0.02 0.02 0.15 -0.30 23 1 -0.09 -0.08 -0.06 0.01 0.00 0.00 -0.20 -0.26 -0.16 24 1 -0.01 0.03 0.05 -0.03 -0.06 -0.04 -0.19 -0.27 -0.15 25 1 -0.17 0.08 -0.08 0.09 -0.05 0.06 -0.06 0.00 0.11 26 1 -0.16 0.02 0.13 0.08 -0.03 -0.05 -0.02 -0.03 0.21 27 1 -0.05 0.04 0.01 0.06 0.00 0.00 0.30 0.47 0.05 28 1 -0.09 0.03 -0.01 -0.05 0.02 0.03 -0.10 0.18 -0.34 29 35 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 19 20 21 A A A Frequencies -- 498.6201 500.9040 505.1415 Red. masses -- 3.8135 5.6032 3.1889 Frc consts -- 0.5586 0.8283 0.4794 IR Inten -- 3.5994 13.7204 0.5620 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.18 0.01 0.08 0.23 -0.08 -0.01 -0.02 0.01 2 6 0.01 0.12 -0.10 -0.04 0.18 -0.06 -0.18 0.12 0.19 3 6 -0.04 -0.12 0.05 0.04 0.11 -0.07 0.08 -0.07 -0.06 4 6 0.00 -0.17 0.13 0.14 0.07 0.07 -0.02 -0.01 -0.01 5 6 0.03 -0.10 0.12 -0.02 -0.06 0.09 -0.08 0.06 0.06 6 6 0.01 0.11 -0.07 0.03 -0.20 0.09 0.18 -0.12 -0.19 7 6 -0.00 0.10 -0.09 -0.14 -0.09 -0.10 0.02 0.01 0.01 8 8 -0.02 -0.11 0.06 -0.18 -0.07 -0.15 0.02 0.01 0.02 9 6 -0.11 0.04 -0.14 0.09 -0.17 0.23 -0.01 0.02 -0.03 10 1 -0.14 -0.08 -0.09 0.09 -0.18 0.28 -0.00 -0.06 0.28 11 1 -0.13 -0.08 -0.07 0.05 -0.12 0.19 -0.19 0.23 -0.17 12 1 -0.23 0.09 -0.31 0.09 -0.17 0.27 -0.10 0.09 0.04 13 1 0.15 -0.12 0.25 -0.20 -0.00 -0.03 -0.26 0.20 0.27 14 1 0.00 -0.19 0.15 0.15 0.06 0.05 -0.02 -0.01 -0.01 15 1 -0.19 -0.27 0.01 -0.04 -0.04 -0.14 0.29 -0.20 -0.25 16 1 0.14 0.07 0.09 0.12 0.28 -0.12 0.20 0.16 -0.13 17 1 0.15 0.09 0.10 0.07 0.16 -0.10 -0.04 -0.33 -0.01 18 1 0.27 0.35 0.02 0.10 0.21 -0.10 0.08 -0.08 -0.07 19 6 -0.00 0.01 -0.00 -0.02 0.02 0.02 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.07 -0.03 0.05 -0.01 0.00 -0.01 26 1 0.00 -0.00 -0.00 0.05 -0.02 -0.05 -0.01 0.00 0.01 27 1 -0.01 0.02 0.01 -0.03 0.03 0.03 0.02 -0.01 -0.01 28 1 0.00 0.00 -0.01 -0.04 0.03 0.03 -0.01 0.00 -0.00 29 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 568.3326 585.0927 681.9300 Red. masses -- 5.3149 3.3721 5.4144 Frc consts -- 1.0115 0.6802 1.4835 IR Inten -- 0.4977 1.0356 2.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.02 0.00 -0.02 -0.01 -0.10 -0.20 0.04 2 6 0.16 0.03 0.14 0.02 -0.02 -0.01 0.02 -0.03 0.06 3 6 0.18 -0.06 0.24 -0.12 0.09 0.13 0.14 0.08 0.07 4 6 -0.00 -0.04 0.03 0.18 -0.13 -0.17 0.25 0.13 0.19 5 6 -0.20 -0.24 -0.03 -0.12 0.10 0.12 0.14 0.03 0.10 6 6 -0.17 -0.11 -0.08 0.02 -0.01 -0.02 0.02 0.07 -0.01 7 6 -0.00 -0.05 0.03 0.13 -0.09 -0.12 -0.12 -0.05 -0.09 8 8 0.01 0.19 -0.14 -0.07 0.05 0.06 -0.18 -0.09 -0.14 9 6 -0.04 0.06 -0.09 0.00 -0.00 -0.02 -0.09 0.11 -0.18 10 1 -0.01 0.21 -0.17 0.00 0.01 -0.05 -0.11 0.03 -0.15 11 1 0.00 0.19 -0.17 0.02 -0.04 0.01 -0.10 0.02 -0.13 12 1 0.12 -0.01 0.12 0.03 -0.02 -0.05 -0.18 0.15 -0.33 13 1 -0.21 -0.24 -0.06 -0.35 0.27 0.34 0.13 0.03 0.05 14 1 0.01 0.24 -0.17 0.26 -0.19 -0.24 0.27 0.11 0.18 15 1 0.20 -0.04 0.25 -0.34 0.26 0.34 0.13 0.02 0.05 16 1 0.02 0.22 -0.13 0.03 0.02 -0.03 -0.11 -0.12 -0.02 17 1 0.03 0.23 -0.14 -0.00 -0.05 -0.01 -0.12 -0.15 -0.03 18 1 -0.12 -0.11 -0.03 0.02 -0.04 -0.03 -0.21 -0.34 0.03 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 20 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 24 1 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 25 1 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 26 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 27 1 0.01 -0.01 -0.01 -0.03 0.00 0.01 -0.03 0.02 0.03 28 1 -0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 0.02 0.02 29 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 748.8362 755.9676 790.9273 Red. masses -- 1.2099 1.1932 5.0947 Frc consts -- 0.3998 0.4018 1.8778 IR Inten -- 100.1690 91.2187 12.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 0.03 2 6 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.13 0.09 0.13 3 6 -0.04 0.03 0.04 -0.00 -0.00 -0.00 0.08 -0.07 -0.07 4 6 -0.06 0.04 0.05 0.00 -0.00 -0.00 -0.10 0.05 0.07 5 6 -0.04 0.03 0.03 0.00 -0.00 -0.00 0.08 -0.05 -0.08 6 6 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.13 0.11 0.13 7 6 0.03 -0.02 -0.02 -0.01 0.00 0.00 0.30 -0.22 -0.28 8 8 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.07 0.05 0.07 9 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 0.04 10 1 0.01 -0.02 0.06 0.00 -0.00 0.00 -0.04 0.12 -0.34 11 1 -0.03 0.04 -0.03 -0.00 0.00 -0.00 0.20 -0.24 0.22 12 1 -0.02 0.02 0.02 0.00 -0.00 -0.00 0.09 -0.08 -0.08 13 1 0.25 -0.19 -0.24 -0.01 0.01 0.01 0.09 -0.05 -0.06 14 1 0.52 -0.38 -0.49 -0.02 0.02 0.02 -0.07 0.03 0.04 15 1 0.25 -0.18 -0.24 -0.01 0.01 0.01 0.08 -0.05 -0.06 16 1 -0.03 -0.04 0.03 -0.00 0.00 -0.00 0.23 0.27 -0.15 17 1 0.01 0.06 -0.00 0.00 0.00 -0.00 -0.07 -0.35 -0.01 18 1 -0.02 0.02 0.02 0.00 -0.00 -0.00 0.09 -0.06 -0.09 19 6 -0.00 0.00 0.00 -0.04 0.01 0.03 0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.09 -0.06 -0.04 -0.00 -0.00 -0.01 21 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 22 1 -0.01 -0.00 0.00 -0.16 0.04 0.06 -0.02 -0.03 0.02 23 1 0.00 0.02 -0.00 0.02 0.43 -0.11 0.00 0.02 0.00 24 1 -0.01 -0.01 0.01 -0.26 -0.19 0.20 -0.01 -0.00 0.01 25 1 -0.01 0.02 -0.02 -0.17 0.35 -0.38 -0.01 0.02 -0.03 26 1 -0.01 -0.00 0.02 -0.25 -0.10 0.44 -0.02 0.00 0.02 27 1 -0.01 0.01 0.01 -0.03 0.13 0.09 -0.01 0.00 0.01 28 1 -0.01 0.00 0.00 -0.09 0.02 -0.04 -0.02 0.01 0.02 29 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 848.9407 856.8277 875.0969 Red. masses -- 1.3094 4.4546 1.6414 Frc consts -- 0.5560 1.9268 0.7406 IR Inten -- 7.4857 60.4940 12.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.07 0.06 0.03 -0.01 -0.01 -0.00 2 6 -0.00 -0.01 0.01 0.08 -0.03 0.10 0.00 0.01 -0.01 3 6 -0.01 -0.00 0.00 0.07 -0.14 0.19 0.01 -0.00 0.00 4 6 -0.01 -0.00 -0.00 -0.20 -0.10 -0.15 0.00 0.00 -0.00 5 6 0.01 0.01 -0.00 0.09 0.21 -0.06 -0.01 -0.01 0.00 6 6 0.01 -0.00 0.00 0.08 0.10 0.00 -0.00 0.00 -0.01 7 6 -0.00 -0.01 0.01 -0.05 -0.01 -0.02 -0.00 0.01 -0.00 8 8 -0.00 0.00 -0.01 -0.16 -0.09 -0.13 0.00 -0.01 0.00 9 6 -0.01 0.00 -0.00 0.07 -0.00 0.07 0.01 -0.00 0.01 10 1 -0.00 0.02 -0.02 0.02 -0.20 0.17 0.00 -0.02 0.03 11 1 0.00 0.01 -0.01 -0.01 -0.17 0.17 -0.01 -0.01 0.01 12 1 -0.00 0.00 0.00 -0.10 0.07 -0.16 -0.00 0.00 -0.01 13 1 0.01 0.02 0.02 0.28 0.17 0.13 0.01 -0.02 -0.02 14 1 -0.01 -0.02 0.01 -0.22 -0.08 -0.14 -0.00 0.02 -0.01 15 1 0.01 -0.01 -0.01 0.26 0.06 0.23 -0.01 0.01 0.02 16 1 0.00 0.02 -0.01 0.01 0.21 -0.10 -0.00 -0.02 0.01 17 1 0.01 0.04 -0.02 0.04 0.21 -0.13 -0.01 -0.03 0.02 18 1 -0.00 -0.01 -0.00 -0.11 -0.17 0.01 0.00 0.01 0.00 19 6 0.04 0.11 0.01 -0.01 -0.00 0.01 0.07 0.10 0.07 20 6 0.01 0.02 -0.05 0.00 -0.00 0.00 0.01 0.05 -0.11 21 6 -0.04 -0.08 0.02 0.01 0.01 -0.00 -0.07 -0.13 0.02 22 1 -0.04 -0.07 0.01 0.01 0.02 -0.01 -0.12 -0.26 0.13 23 1 -0.06 -0.10 0.01 0.00 0.00 -0.00 -0.01 -0.05 0.05 24 1 -0.06 -0.11 0.02 0.01 0.01 -0.01 -0.04 -0.07 0.07 25 1 -0.04 -0.02 -0.09 0.01 -0.03 0.02 -0.01 -0.01 -0.10 26 1 -0.05 -0.06 -0.08 0.01 -0.01 -0.01 -0.04 0.01 -0.09 27 1 -0.61 0.02 0.22 -0.03 0.04 0.04 0.39 -0.27 -0.24 28 1 0.69 -0.12 0.10 -0.19 0.08 0.07 -0.27 0.35 0.58 29 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 901.6821 919.3012 929.0106 Red. masses -- 1.3179 2.5432 1.2233 Frc consts -- 0.6313 1.2663 0.6220 IR Inten -- 0.0160 22.0985 9.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.09 -0.11 -0.02 0.00 0.01 0.00 2 6 -0.01 0.01 0.01 0.00 0.09 -0.06 0.00 -0.00 0.00 3 6 0.07 -0.05 -0.07 0.09 -0.01 0.10 -0.00 0.00 -0.01 4 6 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 -0.00 0.00 5 6 -0.08 0.06 0.07 -0.09 -0.10 -0.03 0.01 0.00 -0.00 6 6 0.01 -0.01 -0.01 0.00 0.09 -0.07 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.01 0.14 -0.10 -0.00 -0.01 0.00 8 8 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 0.00 9 6 0.01 -0.01 -0.01 0.09 -0.03 0.12 -0.00 0.00 -0.01 10 1 0.02 -0.03 0.11 0.03 -0.29 0.22 -0.00 0.02 -0.02 11 1 -0.07 0.07 -0.07 -0.00 -0.27 0.26 0.00 0.01 -0.01 12 1 -0.04 0.03 0.03 -0.10 0.05 -0.15 0.01 -0.00 0.01 13 1 0.43 -0.32 -0.41 -0.09 -0.10 -0.02 -0.01 0.01 0.01 14 1 -0.00 -0.00 0.01 0.02 0.33 -0.24 0.01 -0.02 0.00 15 1 -0.43 0.31 0.41 0.08 -0.02 0.10 -0.01 0.00 -0.00 16 1 0.08 0.08 -0.04 -0.03 -0.33 0.17 0.00 0.02 -0.01 17 1 -0.03 -0.11 -0.00 -0.06 -0.30 0.20 0.00 0.01 -0.01 18 1 0.04 -0.02 -0.04 0.11 0.15 0.01 -0.01 -0.01 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.08 20 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.05 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.06 0.03 0.06 22 1 0.00 0.01 -0.01 0.02 0.07 -0.04 0.12 0.46 -0.25 23 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.15 -0.04 -0.13 24 1 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 -0.20 -0.33 -0.03 25 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.06 0.01 26 1 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 -0.16 -0.27 -0.03 27 1 -0.03 0.00 0.01 -0.12 -0.01 0.02 -0.07 -0.42 -0.30 28 1 0.03 -0.01 -0.01 0.12 -0.05 -0.02 0.04 0.08 0.34 29 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 945.7527 986.7211 997.0263 Red. masses -- 1.3049 1.0740 1.6280 Frc consts -- 0.6877 0.6161 0.9535 IR Inten -- 5.7350 85.0062 17.1062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.00 0.01 -0.00 -0.06 0.01 -0.08 2 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.02 3 6 0.05 -0.04 -0.05 0.00 -0.01 0.01 0.04 -0.07 0.10 4 6 -0.07 0.05 0.06 -0.00 -0.00 -0.00 0.02 0.01 0.02 5 6 0.05 -0.04 -0.05 0.01 0.02 -0.00 0.05 0.11 -0.03 6 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 -0.03 0.00 7 6 -0.03 0.02 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 8 8 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 9 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.08 -0.01 10 1 -0.01 0.01 -0.05 -0.00 0.01 -0.01 0.02 0.28 -0.13 11 1 0.03 -0.03 0.03 0.00 -0.00 0.00 0.07 0.25 -0.21 12 1 0.02 -0.02 -0.02 -0.00 -0.00 0.00 0.22 -0.19 0.40 13 1 -0.35 0.26 0.33 0.02 0.01 -0.00 0.03 0.12 -0.06 14 1 0.38 -0.28 -0.36 -0.00 -0.00 -0.00 0.03 0.01 0.02 15 1 -0.35 0.26 0.34 0.01 -0.01 0.01 0.02 -0.10 0.10 16 1 0.04 0.04 -0.02 0.00 0.01 -0.00 0.04 -0.28 0.17 17 1 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 -0.01 -0.21 0.23 18 1 0.02 -0.02 -0.02 -0.01 -0.00 0.00 0.25 0.42 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.02 -0.03 -0.02 0.00 0.00 -0.00 22 1 -0.00 -0.01 0.01 -0.12 -0.07 0.08 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 0.05 0.20 -0.03 -0.00 -0.00 -0.00 24 1 0.00 0.01 0.00 -0.09 -0.06 0.11 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 0.16 0.20 0.13 -0.00 -0.01 -0.00 26 1 0.00 0.00 -0.00 -0.04 -0.07 -0.07 -0.00 -0.00 0.00 27 1 0.01 0.01 0.00 0.49 -0.23 -0.31 -0.03 0.02 0.02 28 1 0.00 -0.00 -0.01 0.51 -0.26 -0.30 -0.03 0.02 0.02 29 35 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1037.9041 1049.8716 1053.8694 Red. masses -- 1.8706 1.7448 1.5407 Frc consts -- 1.1872 1.1331 1.0082 IR Inten -- 2.5888 94.2827 14.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.11 0.01 -0.01 -0.01 0.03 -0.02 -0.03 2 6 -0.04 -0.06 0.01 -0.02 0.01 0.01 -0.03 0.02 0.03 3 6 0.02 0.02 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.00 -0.01 -0.00 0.02 -0.02 -0.02 6 6 0.03 -0.03 0.06 -0.02 0.01 0.02 -0.08 0.06 0.08 7 6 -0.01 -0.14 0.10 0.02 -0.00 -0.00 0.03 -0.02 -0.03 8 8 0.00 0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 9 6 0.05 0.12 -0.04 0.02 -0.02 -0.02 0.09 -0.07 -0.08 10 1 -0.04 -0.23 0.05 0.03 -0.04 0.13 0.13 -0.17 0.56 11 1 -0.09 -0.18 0.14 -0.08 0.08 -0.08 -0.34 0.33 -0.35 12 1 -0.23 0.23 -0.45 -0.04 0.03 0.04 -0.18 0.14 0.15 13 1 -0.10 0.01 -0.11 -0.02 0.01 0.03 -0.11 0.08 0.10 14 1 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 15 1 0.10 0.10 0.03 -0.02 0.02 0.01 -0.03 0.02 0.03 16 1 0.06 -0.22 0.14 -0.06 -0.07 0.03 -0.13 -0.14 0.06 17 1 0.02 -0.11 0.20 0.03 0.10 0.01 0.06 0.20 0.01 18 1 0.27 0.50 -0.06 -0.03 0.02 0.03 -0.07 0.03 0.06 19 6 -0.00 0.00 -0.00 -0.03 -0.06 -0.12 0.01 0.02 0.03 20 6 0.00 0.00 0.00 0.03 0.15 0.08 -0.01 -0.03 -0.02 21 6 -0.00 -0.00 0.00 -0.01 -0.12 0.01 0.00 0.03 -0.00 22 1 -0.00 -0.00 0.00 -0.18 -0.12 0.12 0.04 0.03 -0.03 23 1 -0.00 0.00 0.00 0.03 0.15 -0.01 -0.01 -0.03 -0.00 24 1 0.00 -0.00 0.00 -0.16 -0.18 0.17 0.03 0.04 -0.04 25 1 0.00 0.00 0.00 0.34 0.47 0.28 -0.08 -0.10 -0.06 26 1 0.00 -0.00 -0.00 0.17 0.21 -0.06 -0.04 -0.05 0.01 27 1 0.00 0.00 -0.00 -0.35 -0.01 0.02 0.09 -0.00 -0.01 28 1 0.00 -0.00 -0.00 -0.27 0.06 0.02 0.08 -0.02 -0.01 29 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1057.2324 1090.7898 1104.9274 Red. masses -- 1.4970 1.7034 1.7125 Frc consts -- 0.9858 1.1941 1.2319 IR Inten -- 1.9366 152.3542 59.9662 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 -0.08 0.01 0.00 0.01 -0.04 -0.01 -0.03 2 6 -0.08 0.06 0.08 -0.01 -0.00 -0.00 0.03 0.02 0.02 3 6 0.02 -0.02 -0.02 -0.01 -0.03 0.02 0.04 0.12 -0.05 4 6 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.09 -0.04 -0.07 5 6 -0.01 0.01 0.01 -0.00 0.03 -0.02 0.03 -0.09 0.10 6 6 0.03 -0.02 -0.03 -0.00 -0.00 -0.01 0.03 0.01 0.02 7 6 0.01 -0.01 -0.02 -0.03 -0.01 -0.02 0.01 0.00 0.01 8 8 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 9 6 -0.04 0.02 0.03 0.01 0.00 0.01 -0.04 -0.02 -0.02 10 1 -0.05 0.07 -0.21 0.00 -0.02 0.01 -0.00 0.11 -0.06 11 1 0.13 -0.12 0.13 -0.01 -0.02 0.02 0.02 0.09 -0.09 12 1 0.08 -0.06 -0.05 -0.02 0.01 -0.03 0.06 -0.06 0.12 13 1 0.05 -0.04 -0.04 -0.06 0.04 -0.09 0.35 -0.15 0.49 14 1 0.00 -0.01 -0.00 0.02 0.01 0.01 -0.10 -0.04 -0.07 15 1 -0.11 0.08 0.11 -0.07 -0.10 0.00 0.39 0.48 0.03 16 1 -0.39 -0.41 0.17 -0.01 0.02 -0.01 0.02 -0.11 0.06 17 1 0.17 0.58 0.02 0.01 0.02 -0.02 -0.02 -0.10 0.09 18 1 -0.20 0.10 0.18 -0.02 -0.03 0.01 0.08 0.13 -0.02 19 6 0.00 0.00 0.01 -0.09 -0.03 -0.03 -0.02 -0.00 -0.00 20 6 -0.00 -0.01 -0.00 0.17 0.06 -0.04 0.04 0.01 -0.01 21 6 0.00 0.01 -0.00 -0.08 -0.02 0.09 -0.02 -0.00 0.02 22 1 0.01 0.01 -0.01 0.19 0.02 -0.09 0.04 0.01 -0.02 23 1 0.00 -0.00 -0.00 -0.16 -0.48 0.12 -0.04 -0.11 0.02 24 1 0.01 0.01 -0.01 0.08 -0.01 -0.15 0.02 -0.00 -0.03 25 1 -0.02 -0.03 -0.01 -0.13 0.05 -0.31 -0.02 0.01 -0.07 26 1 -0.01 -0.02 0.00 0.21 0.39 0.33 0.04 0.07 0.07 27 1 0.04 -0.01 -0.01 0.16 -0.11 -0.18 0.06 -0.03 -0.05 28 1 0.02 -0.00 0.00 0.09 -0.14 -0.21 0.04 -0.04 -0.06 29 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1170.1556 1171.1678 1249.9857 Red. masses -- 1.7008 1.2755 4.5603 Frc consts -- 1.3721 1.0308 4.1981 IR Inten -- 4.2831 1.0479 15.7677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.01 0.02 -0.00 -0.04 -0.11 0.04 2 6 -0.01 -0.02 -0.00 -0.03 -0.04 -0.00 0.11 0.31 -0.12 3 6 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.05 0.01 0.04 4 6 0.00 0.03 -0.02 0.00 0.06 -0.05 -0.14 -0.06 -0.10 5 6 0.01 -0.01 0.02 0.02 -0.02 0.04 0.05 0.03 0.03 6 6 0.01 -0.01 0.02 0.03 -0.01 0.04 0.08 -0.22 0.27 7 6 -0.01 -0.01 0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.01 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 9 6 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.07 -0.09 10 1 -0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.04 0.09 -0.17 11 1 -0.01 0.02 -0.02 -0.01 0.03 -0.03 -0.07 0.13 -0.13 12 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.15 0.13 -0.28 13 1 0.10 -0.02 0.13 0.22 -0.05 0.27 -0.23 0.06 -0.30 14 1 0.02 0.28 -0.20 0.04 0.64 -0.46 -0.14 -0.06 -0.10 15 1 -0.10 -0.11 -0.02 -0.24 -0.26 -0.05 -0.23 -0.26 -0.05 16 1 0.01 0.02 -0.01 0.01 0.04 -0.02 -0.09 -0.15 0.07 17 1 0.00 0.01 -0.01 0.01 0.04 -0.02 -0.05 -0.18 0.02 18 1 0.01 0.01 -0.00 0.01 0.02 -0.00 -0.17 -0.29 0.03 19 6 -0.03 0.07 -0.09 0.01 -0.02 0.03 -0.00 -0.00 -0.00 20 6 0.06 -0.09 0.14 -0.02 0.03 -0.05 0.00 -0.00 -0.00 21 6 -0.05 0.03 -0.11 0.02 -0.01 0.03 -0.00 0.00 0.00 22 1 -0.05 -0.33 0.14 0.02 0.11 -0.05 0.01 0.00 -0.00 23 1 0.20 0.10 0.13 -0.06 -0.03 -0.04 -0.00 -0.01 0.00 24 1 0.19 0.38 0.01 -0.06 -0.12 -0.00 0.01 0.01 -0.01 25 1 -0.09 -0.02 -0.02 0.03 0.00 0.01 0.01 0.02 0.00 26 1 0.07 0.01 0.27 -0.02 -0.00 -0.09 -0.01 -0.01 0.00 27 1 -0.18 -0.34 -0.25 0.06 0.11 0.08 -0.01 0.00 0.00 28 1 0.11 0.09 0.27 -0.04 -0.03 -0.09 -0.01 0.00 0.00 29 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1258.9528 1278.0726 1313.2392 Red. masses -- 2.1285 1.2072 3.4704 Frc consts -- 1.9876 1.1618 3.5263 IR Inten -- 2.1988 100.2262 229.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.05 2 6 -0.06 -0.12 0.03 0.01 -0.00 0.01 0.19 -0.01 0.21 3 6 -0.05 -0.09 0.01 -0.01 0.00 -0.01 -0.09 -0.02 -0.09 4 6 0.00 0.06 -0.04 0.00 0.00 0.00 -0.00 0.10 -0.08 5 6 0.04 -0.05 0.08 -0.01 -0.01 -0.00 0.03 -0.04 0.07 6 6 0.04 -0.07 0.10 0.01 0.01 -0.00 -0.08 -0.07 -0.03 7 6 0.01 0.16 -0.11 0.04 0.02 0.03 0.17 0.16 0.05 8 8 -0.00 -0.02 0.01 -0.02 -0.01 -0.02 -0.11 -0.05 -0.08 9 6 -0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.02 0.02 0.00 10 1 -0.01 0.08 -0.07 0.00 0.00 0.01 -0.01 -0.10 0.02 11 1 -0.00 0.08 -0.07 0.01 -0.00 0.00 -0.05 -0.08 0.06 12 1 -0.06 0.03 -0.08 0.01 -0.01 0.01 -0.01 0.03 -0.04 13 1 -0.42 0.02 -0.47 -0.03 -0.00 -0.03 -0.04 -0.03 -0.02 14 1 0.01 0.13 -0.09 0.00 0.00 0.00 -0.03 -0.29 0.19 15 1 0.45 0.42 0.15 -0.04 -0.03 -0.02 -0.47 -0.39 -0.19 16 1 0.01 0.09 -0.05 0.01 0.00 -0.00 0.19 -0.11 0.06 17 1 0.02 0.09 -0.05 0.00 0.01 0.01 0.02 0.01 0.23 18 1 0.06 0.09 0.00 0.01 0.01 0.00 0.12 0.21 -0.02 19 6 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.03 0.01 0.01 20 6 -0.00 -0.00 -0.00 0.03 -0.05 -0.03 0.01 0.01 0.01 21 6 0.00 0.00 0.00 -0.08 0.05 0.03 0.01 -0.01 -0.01 22 1 0.00 0.00 -0.00 0.15 -0.04 -0.04 -0.03 -0.00 0.02 23 1 -0.00 -0.00 -0.00 -0.06 -0.27 0.12 0.01 0.03 -0.02 24 1 -0.00 -0.00 -0.00 0.13 0.16 -0.18 -0.03 -0.03 0.04 25 1 0.00 0.00 0.00 0.37 0.61 0.12 -0.08 -0.15 -0.03 26 1 -0.00 0.00 0.00 -0.30 -0.42 -0.01 0.06 0.09 0.04 27 1 0.00 0.00 0.00 0.00 0.02 0.02 0.04 -0.05 -0.05 28 1 -0.00 0.00 0.00 -0.02 0.02 0.02 0.05 -0.04 -0.06 29 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1313.6957 1370.4238 1403.4682 Red. masses -- 3.4971 1.4441 1.4278 Frc consts -- 3.5558 1.5980 1.6570 IR Inten -- 283.6176 2.3567 46.9986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.02 0.07 -0.03 2 6 -0.05 0.00 -0.06 0.00 -0.00 0.00 0.03 -0.03 0.06 3 6 0.03 0.07 -0.02 0.00 0.00 -0.00 -0.00 0.02 -0.02 4 6 -0.02 -0.10 0.06 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 5 6 -0.09 -0.07 -0.04 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 6 6 0.19 0.18 0.06 0.00 0.00 0.00 0.04 0.07 -0.01 7 6 0.18 0.00 0.19 0.00 0.00 0.00 -0.04 -0.02 -0.02 8 8 -0.12 -0.06 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.06 -0.03 -0.04 -0.00 -0.00 0.00 0.03 -0.08 0.10 10 1 0.03 0.21 0.09 0.00 0.01 -0.00 0.04 0.24 -0.40 11 1 0.20 0.07 -0.07 -0.00 0.01 -0.00 -0.13 0.41 -0.24 12 1 0.10 -0.09 0.19 -0.00 0.00 -0.00 -0.26 0.06 -0.37 13 1 -0.45 -0.02 -0.46 -0.01 -0.00 -0.01 -0.10 -0.01 -0.09 14 1 -0.00 0.25 -0.19 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 1 -0.09 -0.05 -0.06 -0.01 -0.01 -0.00 -0.11 -0.09 -0.05 16 1 -0.02 0.07 -0.05 0.01 -0.00 -0.00 -0.05 -0.20 0.18 17 1 -0.00 0.05 -0.06 -0.00 0.01 0.00 0.01 -0.24 0.10 18 1 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.16 -0.19 -0.05 19 6 -0.03 0.01 0.01 0.00 0.04 -0.02 0.00 -0.01 -0.00 20 6 0.01 0.02 0.01 -0.10 -0.15 -0.06 0.00 0.01 0.00 21 6 0.02 -0.01 -0.01 0.03 -0.01 0.05 -0.02 -0.03 0.01 22 1 -0.04 -0.01 0.02 0.06 0.20 -0.10 0.04 0.08 -0.08 23 1 0.01 0.04 -0.02 -0.09 0.14 -0.12 0.02 0.12 0.01 24 1 -0.03 -0.04 0.04 0.09 -0.03 -0.11 0.09 0.08 -0.02 25 1 -0.09 -0.17 -0.03 0.28 0.29 0.19 -0.02 0.01 -0.02 26 1 0.06 0.10 0.04 0.33 0.60 0.28 -0.01 -0.04 -0.04 27 1 0.05 -0.06 -0.06 0.04 0.05 -0.02 -0.00 0.02 0.02 28 1 0.05 -0.04 -0.07 0.15 0.06 0.26 -0.02 0.01 0.01 29 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1404.4623 1406.3059 1430.8327 Red. masses -- 1.2644 1.2749 2.0460 Frc consts -- 1.4695 1.4856 2.4680 IR Inten -- 7.0757 6.3211 373.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.11 0.03 0.05 0.03 0.03 2 6 -0.00 0.00 -0.00 -0.01 0.02 -0.03 -0.08 0.02 -0.10 3 6 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.04 0.02 4 6 0.00 0.00 -0.00 0.00 -0.01 0.01 0.04 0.02 0.03 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.03 6 6 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.08 -0.09 -0.02 7 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.15 0.07 0.11 8 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.02 -0.04 9 6 -0.01 0.02 -0.03 0.03 -0.03 0.06 0.05 0.02 0.04 10 1 -0.01 -0.06 0.13 0.01 0.07 -0.27 -0.06 -0.17 -0.35 11 1 0.06 -0.12 0.07 -0.15 0.22 -0.13 -0.37 0.10 -0.05 12 1 0.08 -0.02 0.11 -0.15 0.05 -0.22 -0.05 0.05 -0.11 13 1 0.00 0.00 0.00 0.04 -0.00 0.04 0.20 -0.00 0.21 14 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 0.02 0.03 15 1 0.01 0.01 0.00 0.02 0.01 0.01 0.21 0.19 0.08 16 1 -0.01 -0.01 0.01 0.23 0.34 -0.30 -0.37 -0.07 0.07 17 1 -0.00 -0.01 -0.00 0.01 0.48 -0.04 -0.06 -0.27 -0.27 18 1 -0.01 -0.01 0.00 0.28 0.37 0.08 -0.05 -0.14 -0.01 19 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 20 6 0.02 0.04 0.01 0.01 0.01 0.00 0.01 0.01 -0.02 21 6 -0.06 -0.12 0.04 -0.01 -0.02 0.00 -0.00 -0.01 0.00 22 1 0.16 0.36 -0.37 0.02 0.05 -0.05 0.00 0.01 -0.02 23 1 0.10 0.53 0.03 0.02 0.08 0.01 -0.00 0.05 -0.02 24 1 0.39 0.36 -0.07 0.06 0.05 -0.01 0.03 0.01 -0.02 25 1 -0.04 -0.05 -0.03 -0.01 -0.02 -0.00 0.08 -0.14 0.10 26 1 -0.07 -0.11 -0.05 -0.02 -0.02 -0.00 -0.09 0.03 0.17 27 1 0.05 0.08 0.03 0.02 0.01 -0.00 -0.01 -0.07 -0.04 28 1 0.03 -0.02 0.03 0.00 -0.01 0.01 -0.00 -0.02 -0.08 29 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1446.4570 1461.0369 1465.1263 Red. masses -- 1.0975 1.1580 1.0557 Frc consts -- 1.3529 1.4564 1.3352 IR Inten -- 13.4396 3.1360 9.3105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 2 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 7 6 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 8 8 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.03 -0.03 10 1 0.01 0.04 0.05 -0.04 -0.11 0.02 0.11 0.39 -0.21 11 1 0.06 -0.01 0.00 0.03 0.09 -0.05 -0.27 -0.37 0.19 12 1 -0.01 -0.00 -0.00 0.11 -0.09 -0.09 -0.42 0.34 0.44 13 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 -0.02 0.01 -0.02 14 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 15 1 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 16 1 0.06 -0.00 0.00 0.01 -0.10 0.10 0.00 0.01 -0.01 17 1 0.01 0.03 0.05 -0.04 0.07 -0.15 0.01 -0.01 0.03 18 1 -0.01 -0.00 -0.00 0.16 -0.09 -0.14 -0.03 0.01 0.02 19 6 0.00 -0.00 -0.01 -0.06 -0.06 -0.07 -0.01 -0.01 -0.02 20 6 0.01 0.05 -0.06 0.02 0.03 0.01 0.00 0.01 0.00 21 6 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 22 1 -0.01 -0.06 0.03 -0.07 0.01 0.02 -0.02 0.01 0.00 23 1 -0.03 0.03 -0.04 0.06 -0.14 0.07 0.01 -0.04 0.02 24 1 0.02 -0.01 -0.06 -0.08 0.03 0.15 -0.02 0.01 0.04 25 1 0.34 -0.44 0.41 0.02 -0.07 0.04 0.00 -0.02 0.01 26 1 -0.39 -0.00 0.57 -0.07 -0.06 0.05 -0.02 -0.01 0.01 27 1 -0.07 -0.05 -0.01 0.32 0.53 0.10 0.08 0.13 0.03 28 1 -0.03 0.00 -0.07 0.29 -0.06 0.52 0.06 -0.01 0.13 29 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 1467.1496 1473.5079 1486.2562 Red. masses -- 1.0551 1.2195 1.0446 Frc consts -- 1.3381 1.5601 1.3595 IR Inten -- 6.6600 2.5323 6.3890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.03 0.00 -0.03 0.00 -0.00 0.00 2 6 -0.01 0.01 0.01 0.03 0.03 0.00 0.01 -0.00 0.01 3 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.03 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.06 0.04 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.04 0.02 0.03 0.00 -0.00 0.01 6 6 0.00 -0.00 -0.00 -0.02 0.02 -0.03 0.00 0.01 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.02 0.03 0.01 0.00 0.00 -0.00 10 1 0.02 0.07 -0.01 -0.12 -0.35 -0.24 -0.02 -0.04 -0.04 11 1 -0.01 -0.05 0.03 -0.38 -0.01 -0.00 -0.06 -0.00 -0.00 12 1 -0.06 0.05 0.04 0.23 -0.10 0.18 0.03 -0.01 0.04 13 1 -0.00 -0.00 -0.00 -0.11 0.06 -0.17 -0.02 0.00 -0.02 14 1 -0.00 -0.00 0.00 0.01 0.24 -0.18 -0.00 0.00 -0.01 15 1 0.00 -0.00 -0.00 0.12 0.16 0.00 -0.02 -0.01 -0.01 16 1 0.17 -0.30 0.29 0.38 -0.07 0.08 -0.06 0.01 -0.02 17 1 -0.08 0.31 -0.36 0.08 0.15 0.34 -0.01 -0.03 -0.03 18 1 0.46 -0.29 -0.43 -0.16 -0.21 -0.04 0.01 0.04 0.02 19 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 21 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.04 0.03 0.02 22 1 0.04 -0.02 -0.01 -0.01 0.01 0.00 0.55 -0.40 -0.04 23 1 -0.01 0.05 -0.02 -0.01 -0.01 -0.01 0.18 0.34 0.13 24 1 0.02 -0.02 -0.06 0.00 0.01 0.00 -0.15 -0.39 -0.38 25 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.01 26 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.03 27 1 -0.08 -0.15 -0.03 -0.01 -0.01 -0.00 0.04 0.08 0.02 28 1 -0.08 0.01 -0.15 -0.00 -0.00 -0.01 0.04 -0.01 0.07 29 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 1491.2215 1496.4540 1505.6391 Red. masses -- 1.1963 1.0591 1.9003 Frc consts -- 1.5674 1.3974 2.5382 IR Inten -- 138.3833 5.9405 4.7871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.03 0.02 2 6 -0.03 0.02 -0.04 0.00 -0.00 0.00 0.10 0.08 0.04 3 6 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.09 -0.03 -0.07 4 6 0.03 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.09 0.06 5 6 -0.02 0.02 -0.04 0.00 -0.00 0.00 0.09 0.05 0.06 6 6 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.09 -0.00 -0.10 7 6 0.04 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.05 0.04 8 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 10 1 0.11 0.29 0.25 -0.01 -0.02 -0.02 0.09 0.18 0.24 11 1 0.38 0.03 0.01 -0.03 -0.00 -0.00 0.31 -0.01 0.03 12 1 -0.22 0.09 -0.25 0.02 -0.01 0.02 -0.14 0.05 -0.17 13 1 0.12 -0.00 0.13 -0.01 -0.00 -0.01 -0.15 0.10 -0.24 14 1 0.04 0.03 0.01 -0.00 -0.00 -0.00 0.02 0.36 -0.26 15 1 0.14 0.14 0.05 -0.01 -0.01 -0.00 0.16 0.24 -0.01 16 1 0.40 -0.05 0.07 -0.02 0.00 -0.00 -0.34 -0.01 -0.03 17 1 0.10 0.16 0.36 -0.01 -0.01 -0.02 -0.09 -0.19 -0.27 18 1 -0.23 -0.27 -0.03 0.02 0.01 -0.00 0.16 0.19 0.03 19 6 -0.01 -0.00 -0.00 0.01 0.01 0.02 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 21 6 -0.01 0.00 -0.00 -0.02 -0.00 -0.04 0.00 -0.00 -0.00 22 1 0.10 -0.04 -0.03 0.24 0.19 -0.29 -0.00 0.01 -0.00 23 1 0.07 0.03 0.06 0.45 -0.15 0.48 0.00 -0.01 0.00 24 1 -0.05 -0.06 -0.01 -0.29 0.01 0.48 -0.00 0.01 0.01 25 1 -0.01 -0.00 -0.01 0.07 0.01 0.05 0.00 -0.00 0.00 26 1 0.01 0.01 -0.01 0.01 0.09 0.06 -0.00 0.00 0.00 27 1 0.03 0.04 0.00 -0.06 -0.09 -0.01 -0.00 -0.00 -0.00 28 1 0.03 -0.01 0.04 -0.05 0.01 -0.09 -0.00 0.00 0.00 29 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 1579.4032 1612.5287 3009.4852 Red. masses -- 6.3615 4.7955 1.0364 Frc consts -- 9.3497 7.3468 5.5306 IR Inten -- 2.8059 93.4367 112.5993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 0.02 0.00 0.01 0.02 0.00 2 6 -0.01 0.17 -0.14 -0.19 -0.12 -0.11 0.00 0.00 0.00 3 6 -0.10 -0.23 0.08 0.22 0.19 0.09 -0.00 -0.00 0.00 4 6 0.02 0.33 -0.23 -0.11 -0.05 -0.08 -0.00 0.00 -0.00 5 6 0.08 -0.15 0.20 0.21 0.01 0.22 0.00 -0.00 0.00 6 6 0.03 0.19 -0.12 -0.19 -0.06 -0.16 -0.00 0.00 -0.00 7 6 -0.01 -0.23 0.17 0.06 0.03 0.04 -0.00 -0.00 -0.00 8 8 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 9 6 -0.01 -0.02 0.02 0.02 -0.01 0.02 -0.02 0.01 -0.04 10 1 -0.01 -0.01 -0.02 0.04 0.05 0.13 0.55 -0.15 -0.08 11 1 -0.02 0.01 -0.02 0.13 -0.03 0.04 -0.04 0.33 0.49 12 1 0.06 -0.05 0.10 -0.09 0.04 -0.12 -0.23 -0.35 0.04 13 1 -0.24 -0.11 -0.17 -0.30 0.09 -0.39 0.01 0.01 -0.00 14 1 -0.03 -0.43 0.31 -0.13 -0.06 -0.09 0.00 0.00 -0.00 15 1 0.24 0.11 0.17 -0.33 -0.37 -0.06 -0.00 0.00 -0.00 16 1 0.03 0.01 -0.00 0.14 0.04 -0.01 0.02 -0.16 -0.20 17 1 0.01 0.02 0.02 0.04 0.11 0.09 -0.21 0.03 0.05 18 1 -0.07 -0.11 0.01 -0.09 -0.12 -0.01 0.08 -0.07 0.13 19 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 29 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 3010.8642 3028.4549 3030.7858 Red. masses -- 1.0366 1.0362 1.0629 Frc consts -- 5.5367 5.5992 5.7527 IR Inten -- 47.7183 39.9797 20.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -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 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.22 -0.06 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.02 0.13 0.20 0.00 -0.00 -0.00 -0.00 0.01 0.01 12 1 -0.09 -0.14 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.05 0.39 0.49 0.00 -0.01 -0.01 -0.00 0.00 0.00 17 1 0.52 -0.06 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.20 0.17 -0.33 0.00 -0.00 0.01 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 0.01 0.03 0.01 -0.06 21 6 -0.00 0.00 -0.00 0.01 0.04 -0.02 0.00 0.01 0.01 22 1 -0.00 -0.00 -0.01 -0.23 -0.25 -0.41 -0.08 -0.09 -0.15 23 1 -0.01 0.00 0.01 -0.37 0.10 0.37 -0.02 0.00 0.02 24 1 0.01 -0.01 0.01 0.44 -0.37 0.25 0.09 -0.07 0.05 25 1 0.00 -0.00 -0.00 0.11 -0.03 -0.12 -0.60 0.18 0.62 26 1 -0.00 0.00 -0.00 -0.07 0.06 -0.04 0.29 -0.24 0.16 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 28 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 29 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3045.9398 3047.6926 3062.1404 Red. masses -- 1.0992 1.0987 1.0957 Frc consts -- 6.0084 6.0128 6.0536 IR Inten -- 63.1349 52.0189 6.2796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.06 0.04 0.06 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.06 0.04 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.69 -0.18 -0.07 -0.03 0.01 0.00 -0.01 0.00 0.00 11 1 0.02 -0.37 -0.58 -0.00 0.02 0.02 -0.00 0.01 0.01 12 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.02 -0.02 0.02 -0.41 -0.51 -0.00 0.00 0.00 17 1 0.03 -0.00 -0.01 0.72 -0.06 -0.15 0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.04 0.03 -0.03 -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 -0.07 0.05 -0.01 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.01 0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.07 -0.11 23 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.14 0.04 0.15 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.15 -0.10 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.25 -0.07 -0.28 26 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.59 -0.50 0.36 27 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 29 35 -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 -- 3081.3306 3081.9134 3089.4094 Red. masses -- 1.1006 1.1007 1.1013 Frc consts -- 6.1569 6.1596 6.1930 IR Inten -- 43.2844 55.1173 56.6674 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.06 0.02 -0.07 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 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.06 -0.07 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 10 1 0.27 -0.09 -0.04 0.04 -0.01 -0.01 -0.00 0.00 0.00 11 1 -0.03 0.17 0.28 -0.00 0.02 0.04 0.00 -0.00 -0.00 12 1 0.48 0.73 -0.11 0.07 0.11 -0.02 -0.00 -0.00 0.00 13 1 -0.02 -0.04 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 -0.01 0.03 -0.04 0.00 -0.00 0.00 16 1 0.00 -0.03 -0.03 -0.03 0.20 0.23 0.00 -0.01 -0.01 17 1 -0.05 0.00 0.01 0.31 -0.03 -0.09 -0.02 0.00 0.00 18 1 -0.06 0.05 -0.10 0.41 -0.36 0.69 -0.01 0.01 -0.02 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 -0.02 0.01 -0.01 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.06 22 1 0.00 0.00 0.00 0.01 0.01 0.02 0.29 0.35 0.54 23 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.03 24 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.45 -0.39 0.24 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.05 26 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.19 -0.17 0.12 27 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 35 -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 -- 3096.1695 3128.2681 3131.1267 Red. masses -- 1.1023 1.0858 1.0895 Frc consts -- 6.2257 6.2602 6.2933 IR Inten -- 38.5711 21.9775 80.7483 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 -0.02 0.03 -0.04 0.02 -0.03 0.05 4 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.02 -0.05 0.01 -0.03 -0.05 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 0.00 0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.02 0.03 -0.01 13 1 -0.00 -0.00 -0.00 0.27 0.56 -0.15 0.31 0.63 -0.17 14 1 -0.00 -0.00 -0.00 -0.26 -0.12 -0.19 -0.01 -0.01 -0.00 15 1 0.00 -0.00 0.00 0.23 -0.36 0.52 -0.24 0.37 -0.53 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 -0.00 0.02 -0.02 0.03 -0.01 0.01 -0.03 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.05 0.04 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.19 -0.19 -0.31 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.57 -0.14 -0.56 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.22 -0.19 0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.12 -0.03 -0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.11 -0.09 0.07 -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 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3167.4885 3232.7924 3348.5538 Red. masses -- 1.0940 1.0527 1.1233 Frc consts -- 6.4669 6.4819 7.4210 IR Inten -- 57.8928 14.9885 1.1205 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 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.02 0.01 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 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.10 0.21 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.72 0.32 0.51 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.08 -0.13 0.18 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.04 -0.00 -0.08 0.06 20 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 27 1 0.00 -0.00 0.00 0.23 -0.33 0.60 -0.22 0.30 -0.58 28 1 0.00 0.00 -0.00 0.24 0.63 -0.15 0.26 0.65 -0.14 29 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 35 and mass 78.91834 Molecular mass: 243.03845 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2265.756163 7115.360524 7481.146094 X 0.998789 0.043030 0.023866 Y -0.038466 0.985268 -0.166633 Z -0.030685 0.165513 0.985730 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03823 0.01217 0.01158 Rotational constants (GHZ): 0.79653 0.25364 0.24124 1 imaginary frequencies ignored. Zero-point vibrational energy 629594.8 (Joules/Mol) 150.47678 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.51 43.26 67.54 116.38 139.52 (Kelvin) 184.54 206.02 226.64 239.16 267.71 279.75 342.90 401.12 441.21 451.79 469.80 573.12 717.40 720.69 726.79 817.70 841.82 981.15 1077.41 1087.67 1137.97 1221.44 1232.78 1259.07 1297.32 1322.67 1336.64 1360.73 1419.67 1434.50 1493.31 1510.53 1516.28 1521.12 1569.40 1589.74 1683.59 1685.05 1798.45 1811.35 1838.86 1889.46 1890.12 1971.73 2019.28 2020.71 2023.36 2058.65 2081.13 2102.11 2107.99 2110.90 2120.05 2138.39 2145.54 2153.06 2166.28 2272.41 2320.07 4329.98 4331.96 4357.27 4360.62 4382.43 4384.95 4405.74 4433.35 4434.19 4444.97 4454.70 4500.88 4504.99 4557.31 4651.27 4817.82 Zero-point correction= 0.239800 (Hartree/Particle) Thermal correction to Energy= 0.255172 Thermal correction to Enthalpy= 0.256116 Thermal correction to Gibbs Free Energy= 0.194697 Sum of electronic and zero-point Energies= -3078.219221 Sum of electronic and thermal Energies= -3078.203849 Sum of electronic and thermal Enthalpies= -3078.202905 Sum of electronic and thermal Free Energies= -3078.264324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.123 54.724 129.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.365 Rotational 0.889 2.981 33.155 Vibrational 158.345 48.762 53.748 Vibration 1 0.593 1.984 5.955 Vibration 2 0.594 1.984 5.825 Vibration 3 0.595 1.979 4.942 Vibration 4 0.600 1.962 3.869 Vibration 5 0.603 1.951 3.514 Vibration 6 0.611 1.925 2.972 Vibration 7 0.616 1.910 2.761 Vibration 8 0.621 1.894 2.579 Vibration 9 0.624 1.884 2.478 Vibration 10 0.632 1.859 2.267 Vibration 11 0.635 1.848 2.185 Vibration 12 0.656 1.782 1.815 Vibration 13 0.679 1.713 1.541 Vibration 14 0.697 1.661 1.380 Vibration 15 0.702 1.647 1.341 Vibration 16 0.710 1.622 1.277 Vibration 17 0.765 1.474 0.969 Vibration 18 0.854 1.253 0.662 Vibration 19 0.856 1.248 0.656 Vibration 20 0.860 1.239 0.645 Vibration 21 0.924 1.100 0.507 Vibration 22 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.279147D-89 -89.554167 -206.206091 Total V=0 0.557289D+21 20.746081 47.769616 Vib (Bot) 0.476795-104 -104.321669 -240.209519 Vib (Bot) 1 0.735340D+01 0.866488 1.995163 Vib (Bot) 2 0.688629D+01 0.837985 1.929533 Vib (Bot) 3 0.440490D+01 0.643936 1.482717 Vib (Bot) 4 0.254570D+01 0.405808 0.934407 Vib (Bot) 5 0.211761D+01 0.325846 0.750289 Vib (Bot) 6 0.159016D+01 0.201440 0.463834 Vib (Bot) 7 0.141882D+01 0.151928 0.349827 Vib (Bot) 8 0.128440D+01 0.108700 0.250292 Vib (Bot) 9 0.121385D+01 0.084166 0.193799 Vib (Bot) 10 0.107717D+01 0.032284 0.074337 Vib (Bot) 11 0.102765D+01 0.011843 0.027270 Vib (Bot) 12 0.823353D+00 -0.084414 -0.194370 Vib (Bot) 13 0.690069D+00 -0.161107 -0.370964 Vib (Bot) 14 0.617823D+00 -0.209136 -0.481553 Vib (Bot) 15 0.600783D+00 -0.221282 -0.509521 Vib (Bot) 16 0.573437D+00 -0.241514 -0.556107 Vib (Bot) 17 0.447990D+00 -0.348731 -0.802983 Vib (Bot) 18 0.330019D+00 -0.481461 -1.108606 Vib (Bot) 19 0.327849D+00 -0.484326 -1.115202 Vib (Bot) 20 0.323872D+00 -0.489626 -1.127406 Vib (Bot) 21 0.271247D+00 -0.566635 -1.304726 Vib (Bot) 22 0.259111D+00 -0.586514 -1.350499 Vib (V=0) 0.951874D+06 5.978580 13.766188 Vib (V=0) 1 0.787038D+01 0.895996 2.063106 Vib (V=0) 2 0.740442D+01 0.869491 2.002077 Vib (V=0) 3 0.493318D+01 0.693127 1.595985 Vib (V=0) 4 0.309434D+01 0.490568 1.129575 Vib (V=0) 5 0.267584D+01 0.427460 0.984263 Vib (V=0) 6 0.216691D+01 0.335842 0.773304 Vib (V=0) 7 0.200435D+01 0.301973 0.695318 Vib (V=0) 8 0.187829D+01 0.273763 0.630362 Vib (V=0) 9 0.181280D+01 0.258349 0.594871 Vib (V=0) 10 0.168756D+01 0.227259 0.523283 Vib (V=0) 11 0.164283D+01 0.215592 0.496419 Vib (V=0) 12 0.146328D+01 0.165328 0.380681 Vib (V=0) 13 0.135217D+01 0.131032 0.301711 Vib (V=0) 14 0.129480D+01 0.112202 0.258355 Vib (V=0) 15 0.128163D+01 0.107762 0.248130 Vib (V=0) 16 0.126081D+01 0.100649 0.231753 Vib (V=0) 17 0.117134D+01 0.068682 0.158147 Vib (V=0) 18 0.109909D+01 0.041034 0.094485 Vib (V=0) 19 0.109790D+01 0.040563 0.093400 Vib (V=0) 20 0.109573D+01 0.039703 0.091420 Vib (V=0) 21 0.106884D+01 0.028911 0.066571 Vib (V=0) 22 0.106315D+01 0.026595 0.061237 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148925D+09 8.172966 18.818951 Rotational 0.393129D+07 6.594535 15.184477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005737 0.000000598 0.000004256 2 6 0.000005343 -0.000003157 0.000005311 3 6 -0.000001552 0.000002478 0.000006703 4 6 -0.000003053 -0.000005027 0.000007070 5 6 -0.000007606 -0.000007537 0.000003994 6 6 -0.000003248 0.000006928 0.000001520 7 6 -0.000015977 0.000006593 -0.000002650 8 8 0.000023249 -0.000020208 -0.000008672 9 6 -0.000007305 0.000003984 0.000001256 10 1 -0.000006102 -0.000006675 -0.000007928 11 1 -0.000008460 -0.000006483 -0.000001539 12 1 -0.000009748 -0.000002088 -0.000002947 13 1 -0.000009945 -0.000002348 0.000004104 14 1 -0.000006466 -0.000002412 0.000009656 15 1 0.000000089 -0.000001311 0.000009071 16 1 0.000005562 0.000001420 0.000001594 17 1 0.000002312 0.000003179 -0.000001020 18 1 0.000005272 0.000001465 0.000006870 19 6 -0.000006062 0.000035990 -0.000002706 20 6 0.000011265 -0.000007855 -0.000006667 21 6 0.000006025 0.000004539 -0.000005206 22 1 0.000009521 0.000000570 -0.000007732 23 1 0.000007054 0.000001987 -0.000004962 24 1 0.000008992 0.000004625 -0.000003347 25 1 -0.000007150 0.000004553 -0.000006473 26 1 0.000002609 0.000004039 -0.000007728 27 1 0.000003223 -0.000011051 0.000013576 28 1 -0.000010683 -0.000000996 0.000003387 29 35 0.000007106 -0.000005797 -0.000008792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035990 RMS 0.000007946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007920 RMS 0.000002220 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01604 0.00032 0.00074 0.00133 0.00140 Eigenvalues --- 0.00175 0.00205 0.00231 0.00515 0.00880 Eigenvalues --- 0.00989 0.01179 0.01373 0.01482 0.01630 Eigenvalues --- 0.01791 0.01873 0.02230 0.02276 0.02463 Eigenvalues --- 0.02591 0.02694 0.02941 0.03140 0.03823 Eigenvalues --- 0.04400 0.04481 0.04591 0.04611 0.04700 Eigenvalues --- 0.05605 0.05684 0.05788 0.06654 0.07298 Eigenvalues --- 0.08660 0.08955 0.10266 0.10658 0.10910 Eigenvalues --- 0.11704 0.11797 0.12083 0.12199 0.12337 Eigenvalues --- 0.14022 0.14606 0.15209 0.16093 0.18940 Eigenvalues --- 0.19018 0.19175 0.19553 0.19948 0.24881 Eigenvalues --- 0.25378 0.28043 0.28099 0.29512 0.29926 Eigenvalues --- 0.30571 0.31112 0.32303 0.32340 0.32469 Eigenvalues --- 0.32830 0.33099 0.33300 0.33433 0.33594 Eigenvalues --- 0.33729 0.34037 0.34276 0.34760 0.34907 Eigenvalues --- 0.35481 0.38320 0.43040 0.43589 0.46483 Eigenvalues --- 0.49796 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D63 D61 1 0.56643 -0.46742 0.21500 0.21067 0.20838 D71 D64 D66 D70 D65 1 0.20474 -0.17358 -0.17130 -0.16754 -0.16696 Angle between quadratic step and forces= 65.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127867 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84683 0.00000 0.00000 0.00001 0.00001 2.84685 R2 2.06843 -0.00000 0.00000 0.00001 0.00001 2.06844 R3 2.06758 0.00000 0.00000 0.00000 0.00000 2.06759 R4 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R5 2.63195 -0.00000 0.00000 0.00000 0.00000 2.63195 R6 2.69947 0.00001 0.00000 0.00001 0.00001 2.69947 R7 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R8 2.05349 0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63494 0.00000 0.00000 -0.00000 -0.00000 2.63494 R10 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R11 2.63171 0.00000 0.00000 0.00000 0.00000 2.63171 R12 2.05347 -0.00000 0.00000 -0.00000 -0.00000 2.05347 R13 2.69962 0.00000 0.00000 -0.00001 -0.00001 2.69961 R14 2.84693 0.00000 0.00000 0.00001 0.00001 2.84694 R15 2.47596 -0.00001 0.00000 0.00001 0.00001 2.47597 R16 4.24874 0.00001 0.00000 -0.00025 -0.00025 4.24849 R17 4.40763 0.00001 0.00000 0.00144 0.00144 4.40907 R18 4.41951 -0.00000 0.00000 -0.00162 -0.00162 4.41789 R19 4.45879 0.00001 0.00000 0.00146 0.00146 4.46025 R20 2.06785 -0.00000 0.00000 -0.00005 -0.00005 2.06780 R21 2.06829 0.00000 0.00000 0.00005 0.00005 2.06834 R22 2.06376 -0.00000 0.00000 -0.00001 -0.00001 2.06375 R23 4.54615 0.00000 0.00000 0.00123 0.00123 4.54739 R24 2.82014 -0.00000 0.00000 -0.00001 -0.00001 2.82013 R25 2.02818 -0.00001 0.00000 -0.00005 -0.00005 2.02813 R26 2.02779 0.00000 0.00000 0.00005 0.00005 2.02783 R27 4.65273 -0.00001 0.00000 0.00047 0.00047 4.65320 R28 2.88575 -0.00000 0.00000 -0.00002 -0.00002 2.88573 R29 2.06875 0.00000 0.00000 -0.00000 -0.00000 2.06874 R30 2.06398 0.00000 0.00000 0.00001 0.00001 2.06399 R31 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R32 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R33 2.06497 -0.00000 0.00000 -0.00001 -0.00001 2.06495 A1 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A2 1.95483 -0.00000 0.00000 0.00003 0.00003 1.95486 A3 1.93637 0.00000 0.00000 -0.00001 -0.00001 1.93636 A4 1.85154 0.00000 0.00000 -0.00002 -0.00002 1.85152 A5 1.88800 -0.00000 0.00000 -0.00002 -0.00002 1.88798 A6 1.88375 0.00000 0.00000 0.00002 0.00002 1.88378 A7 2.10746 -0.00000 0.00000 -0.00001 -0.00001 2.10744 A8 2.08137 -0.00000 0.00000 0.00001 0.00001 2.08137 A9 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A10 2.12203 -0.00000 0.00000 -0.00001 -0.00001 2.12203 A11 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A12 2.08575 0.00000 0.00000 0.00001 0.00001 2.08576 A13 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A14 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A15 2.10464 0.00000 0.00000 -0.00000 -0.00000 2.10464 A16 2.12180 0.00000 0.00000 0.00001 0.00001 2.12180 A17 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A18 2.07575 -0.00000 0.00000 -0.00001 -0.00001 2.07574 A19 2.09449 0.00000 0.00000 -0.00001 -0.00001 2.09448 A20 2.10848 -0.00000 0.00000 -0.00003 -0.00003 2.10845 A21 2.08010 -0.00000 0.00000 0.00003 0.00003 2.08014 A22 2.05968 -0.00000 0.00000 0.00000 0.00000 2.05969 A23 2.11319 0.00000 0.00000 -0.00005 -0.00005 2.11314 A24 2.11027 -0.00000 0.00000 0.00004 0.00004 2.11031 A25 2.00554 -0.00000 0.00000 -0.00054 -0.00054 2.00499 A26 1.72475 -0.00000 0.00000 -0.00105 -0.00105 1.72370 A27 1.75660 -0.00000 0.00000 0.00005 0.00005 1.75664 A28 0.93733 -0.00000 0.00000 -0.00011 -0.00011 0.93722 A29 1.27901 -0.00000 0.00000 0.00028 0.00028 1.27929 A30 1.15173 -0.00000 0.00000 -0.00053 -0.00053 1.15120 A31 0.80231 0.00000 0.00000 0.00001 0.00001 0.80232 A32 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A33 1.94563 0.00000 0.00000 0.00003 0.00003 1.94566 A34 1.93645 -0.00000 0.00000 -0.00001 -0.00001 1.93644 A35 1.85144 -0.00000 0.00000 -0.00003 -0.00003 1.85141 A36 1.88317 0.00000 0.00000 0.00009 0.00009 1.88326 A37 1.88883 -0.00000 0.00000 -0.00009 -0.00009 1.88874 A38 2.21000 -0.00000 0.00000 -0.00073 -0.00073 2.20926 A39 1.64485 -0.00000 0.00000 0.00012 0.00012 1.64498 A40 2.84498 -0.00000 0.00000 -0.00009 -0.00009 2.84489 A41 2.11326 0.00000 0.00000 0.00022 0.00022 2.11348 A42 2.09443 -0.00001 0.00000 -0.00018 -0.00018 2.09425 A43 1.79319 0.00000 0.00000 -0.00007 -0.00007 1.79311 A44 2.05028 0.00001 0.00000 0.00003 0.00003 2.05031 A45 1.56074 0.00000 0.00000 -0.00030 -0.00030 1.56044 A46 1.56228 0.00000 0.00000 0.00011 0.00011 1.56239 A47 2.00390 0.00000 0.00000 0.00005 0.00005 2.00395 A48 1.83754 0.00000 0.00000 0.00011 0.00011 1.83765 A49 1.90830 -0.00000 0.00000 -0.00009 -0.00009 1.90821 A50 1.91704 -0.00000 0.00000 0.00006 0.00006 1.91710 A51 1.93492 0.00000 0.00000 -0.00006 -0.00006 1.93486 A52 1.85397 -0.00000 0.00000 -0.00008 -0.00008 1.85389 A53 1.93016 -0.00000 0.00000 -0.00001 -0.00001 1.93015 A54 1.93898 0.00000 0.00000 -0.00001 -0.00001 1.93898 A55 1.93624 -0.00000 0.00000 0.00002 0.00002 1.93626 A56 1.88672 0.00000 0.00000 0.00000 0.00000 1.88672 A57 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 A58 1.88772 -0.00000 0.00000 -0.00001 -0.00001 1.88771 A59 1.79593 -0.00000 0.00000 -0.00075 -0.00075 1.79518 A60 1.29399 0.00000 0.00000 -0.00015 -0.00015 1.29383 A61 2.48817 0.00001 0.00000 -0.00054 -0.00054 2.48763 A62 3.00376 -0.00000 0.00000 -0.00077 -0.00077 3.00299 A63 3.33666 0.00000 0.00000 -0.00007 -0.00007 3.33659 D1 2.11037 0.00000 0.00000 -0.00058 -0.00058 2.10979 D2 -1.01392 -0.00000 0.00000 -0.00051 -0.00051 -1.01443 D3 -2.10126 0.00000 0.00000 -0.00059 -0.00059 -2.10185 D4 1.05763 0.00000 0.00000 -0.00051 -0.00051 1.05712 D5 0.00500 -0.00000 0.00000 -0.00054 -0.00054 0.00446 D6 -3.11929 -0.00000 0.00000 -0.00047 -0.00047 -3.11976 D7 -0.48389 0.00000 0.00000 0.00202 0.00202 -0.48188 D8 1.64250 0.00000 0.00000 0.00202 0.00202 1.64451 D9 -2.62040 0.00000 0.00000 0.00199 0.00199 -2.61841 D10 -3.12382 -0.00000 0.00000 0.00006 0.00006 -3.12376 D11 0.01510 -0.00000 0.00000 0.00003 0.00003 0.01514 D12 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00033 D13 3.13927 -0.00000 0.00000 -0.00004 -0.00004 3.13923 D14 3.11934 0.00000 0.00000 -0.00002 -0.00002 3.11932 D15 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D16 -0.00509 0.00000 0.00000 0.00006 0.00006 -0.00503 D17 -3.13661 0.00000 0.00000 0.00007 0.00007 -3.13653 D18 0.00543 -0.00000 0.00000 -0.00003 -0.00003 0.00539 D19 -3.14035 -0.00000 0.00000 0.00002 0.00002 -3.14033 D20 -3.13348 -0.00000 0.00000 -0.00001 -0.00001 -3.13349 D21 0.00393 0.00000 0.00000 0.00005 0.00005 0.00397 D22 -0.00643 0.00000 0.00000 0.00004 0.00004 -0.00639 D23 3.13371 0.00000 0.00000 0.00006 0.00006 3.13377 D24 3.13935 0.00000 0.00000 -0.00002 -0.00002 3.13933 D25 -0.00370 -0.00000 0.00000 0.00001 0.00001 -0.00369 D26 0.00164 0.00000 0.00000 0.00001 0.00001 0.00164 D27 3.12658 -0.00000 0.00000 -0.00019 -0.00019 3.12639 D28 -3.13851 0.00000 0.00000 -0.00002 -0.00002 -3.13853 D29 -0.01357 -0.00000 0.00000 -0.00022 -0.00022 -0.01379 D30 0.00412 -0.00000 0.00000 -0.00005 -0.00005 0.00407 D31 3.13565 -0.00000 0.00000 -0.00007 -0.00007 3.13558 D32 -3.12110 0.00000 0.00000 0.00015 0.00015 -3.12095 D33 0.01044 0.00000 0.00000 0.00013 0.00013 0.01057 D34 2.08732 0.00000 0.00000 0.00221 0.00221 2.08953 D35 -2.12457 0.00000 0.00000 0.00220 0.00220 -2.12238 D36 -0.01806 0.00000 0.00000 0.00211 0.00211 -0.01596 D37 -1.07078 0.00000 0.00000 0.00201 0.00201 -1.06877 D38 1.00051 0.00000 0.00000 0.00200 0.00200 1.00250 D39 3.10701 0.00000 0.00000 0.00191 0.00191 3.10892 D40 -1.57701 0.00000 0.00000 -0.00068 -0.00067 -1.57768 D41 -1.18032 -0.00000 0.00000 -0.00101 -0.00101 -1.18133 D42 -1.99443 -0.00000 0.00000 -0.00091 -0.00091 -1.99534 D43 1.57495 0.00000 0.00000 -0.00066 -0.00066 1.57430 D44 1.97164 -0.00000 0.00000 -0.00099 -0.00099 1.97065 D45 1.15753 -0.00000 0.00000 -0.00089 -0.00089 1.15664 D46 3.10937 -0.00000 0.00000 -0.00114 -0.00114 3.10823 D47 0.00109 0.00001 0.00000 0.00254 0.00254 0.00363 D48 -0.17798 -0.00000 0.00000 -0.00081 -0.00081 -0.17880 D49 2.99692 0.00000 0.00000 0.00287 0.00287 2.99979 D50 0.24950 0.00000 0.00000 0.00111 0.00111 0.25061 D51 -0.11586 0.00000 0.00000 0.00139 0.00139 -0.11447 D52 0.73321 0.00000 0.00000 0.00132 0.00132 0.73453 D53 1.15915 0.00000 0.00000 0.00134 0.00134 1.16050 D54 -2.17751 -0.00000 0.00000 0.00142 0.00142 -2.17609 D55 2.84017 0.00000 0.00000 0.00241 0.00241 2.84258 D56 -0.43879 0.00000 0.00000 -0.00244 -0.00244 -0.44123 D57 -0.87898 -0.00000 0.00000 -0.00600 -0.00600 -0.88497 D58 -1.78994 0.00000 0.00000 0.00141 0.00141 -1.78852 D59 0.32064 0.00000 0.00000 0.00159 0.00159 0.32223 D60 2.30607 0.00000 0.00000 0.00152 0.00152 2.30760 D61 -0.35372 -0.00000 0.00000 0.00065 0.00065 -0.35307 D62 1.75685 -0.00000 0.00000 0.00083 0.00083 1.75769 D63 -2.54089 -0.00000 0.00000 0.00076 0.00076 -2.54013 D64 3.03325 0.00000 0.00000 0.00034 0.00034 3.03358 D65 -1.13937 0.00000 0.00000 0.00052 0.00052 -1.13885 D66 0.84607 0.00000 0.00000 0.00045 0.00045 0.84652 D67 1.34168 -0.00000 0.00000 0.00031 0.00031 1.34198 D68 -2.83094 -0.00000 0.00000 0.00049 0.00049 -2.83045 D69 -0.84550 -0.00000 0.00000 0.00042 0.00042 -0.84508 D70 -1.11895 0.00001 0.00000 0.00382 0.00382 -1.11513 D71 1.78326 -0.00000 0.00000 0.00410 0.00410 1.78735 D72 -2.94396 0.00000 0.00000 0.00406 0.00406 -2.93990 D73 3.08983 -0.00000 0.00000 -0.00051 -0.00051 3.08932 D74 -1.09820 -0.00000 0.00000 -0.00052 -0.00052 -1.09872 D75 1.00229 -0.00000 0.00000 -0.00052 -0.00052 1.00177 D76 1.02345 -0.00000 0.00000 -0.00073 -0.00073 1.02272 D77 3.11861 -0.00000 0.00000 -0.00074 -0.00074 3.11787 D78 -1.06409 -0.00000 0.00000 -0.00074 -0.00074 -1.06483 D79 -1.02014 -0.00000 0.00000 -0.00064 -0.00064 -1.02077 D80 1.07502 -0.00000 0.00000 -0.00064 -0.00064 1.07438 D81 -3.10768 -0.00000 0.00000 -0.00065 -0.00065 -3.10833 D82 -0.31606 -0.00000 0.00000 -0.00138 -0.00138 -0.31744 D83 1.85046 -0.00000 0.00000 -0.00122 -0.00122 1.84925 D84 -2.33915 -0.00000 0.00000 -0.00130 -0.00130 -2.34045 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005246 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-8.728728D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3928 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4285 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3943 -DE/DX = 0.0 ! ! R10 R(4,14) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4286 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5065 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3102 -DE/DX = 0.0 ! ! R16 R(8,19) 2.2482 -DE/DX = 0.0 ! ! R17 R(8,25) 2.3332 -DE/DX = 0.0 ! ! R18 R(8,27) 2.3378 -DE/DX = 0.0 ! ! R19 R(8,28) 2.3603 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R21 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R22 R(9,12) 1.0921 -DE/DX = 0.0 ! ! R23 R(17,27) 2.4064 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4923 -DE/DX = 0.0 ! ! R25 R(19,27) 1.0732 -DE/DX = 0.0 ! ! R26 R(19,28) 1.0731 -DE/DX = 0.0 ! ! R27 R(19,29) 2.4624 -DE/DX = 0.0 ! ! R28 R(20,21) 1.5271 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0947 -DE/DX = 0.0 ! ! R30 R(20,26) 1.0922 -DE/DX = 0.0 ! ! R31 R(21,22) 1.092 -DE/DX = 0.0 ! ! R32 R(21,23) 1.0915 -DE/DX = 0.0 ! ! R33 R(21,24) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.4735 -DE/DX = 0.0 ! ! A2 A(2,1,17) 112.0052 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9454 -DE/DX = 0.0 ! ! A4 A(16,1,17) 106.0844 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.1733 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.9325 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7476 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.2539 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.991 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5832 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.9116 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.505 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8379 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.5748 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.5868 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.5705 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.4982 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.9313 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0047 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.8054 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.183 -DE/DX = 0.0 ! ! A22 A(2,7,6) 118.0114 -DE/DX = 0.0 ! ! A23 A(2,7,8) 121.0742 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.9119 -DE/DX = 0.0 ! ! A25 A(7,8,19) 114.8776 -DE/DX = 0.0 ! ! A26 A(7,8,27) 98.7609 -DE/DX = 0.0 ! ! A27 A(7,8,28) 100.6483 -DE/DX = 0.0 ! ! A28 A(19,8,25) 53.6986 -DE/DX = 0.0 ! ! A29 A(25,8,27) 73.2978 -DE/DX = 0.0 ! ! A30 A(25,8,28) 65.959 -DE/DX = 0.0 ! ! A31 A(27,8,28) 45.9696 -DE/DX = 0.0 ! ! A32 A(6,9,10) 111.9885 -DE/DX = 0.0 ! ! A33 A(6,9,11) 111.4784 -DE/DX = 0.0 ! ! A34 A(6,9,12) 110.9499 -DE/DX = 0.0 ! ! A35 A(10,9,11) 106.0782 -DE/DX = 0.0 ! ! A36 A(10,9,12) 107.9027 -DE/DX = 0.0 ! ! A37 A(11,9,12) 108.217 -DE/DX = 0.0 ! ! A38 A(1,17,27) 126.5815 -DE/DX = 0.0 ! ! A39 A(8,19,20) 94.2502 -DE/DX = 0.0 ! ! A40 A(8,19,29) 163.0002 -DE/DX = 0.0 ! ! A41 A(20,19,27) 121.0937 -DE/DX = 0.0 ! ! A42 A(20,19,28) 119.9915 -DE/DX = 0.0 ! ! A43 A(20,19,29) 102.7379 -DE/DX = 0.0 ! ! A44 A(27,19,28) 117.4742 -DE/DX = 0.0 ! ! A45 A(27,19,29) 89.4068 -DE/DX = 0.0 ! ! A46 A(28,19,29) 89.5181 -DE/DX = 0.0 ! ! A47 A(19,20,21) 114.8178 -DE/DX = 0.0 ! ! A48 A(19,20,25) 105.2898 -DE/DX = 0.0 ! ! A49 A(19,20,26) 109.3326 -DE/DX = 0.0 ! ! A50 A(21,20,25) 109.8416 -DE/DX = 0.0 ! ! A51 A(21,20,26) 110.8596 -DE/DX = 0.0 ! ! A52 A(25,20,26) 106.2203 -DE/DX = 0.0 ! ! A53 A(20,21,22) 110.5893 -DE/DX = 0.0 ! ! A54 A(20,21,23) 111.0952 -DE/DX = 0.0 ! ! A55 A(20,21,24) 110.9398 -DE/DX = 0.0 ! ! A56 A(22,21,23) 108.1011 -DE/DX = 0.0 ! ! A57 A(22,21,24) 107.835 -DE/DX = 0.0 ! ! A58 A(23,21,24) 108.1579 -DE/DX = 0.0 ! ! A59 A(8,25,20) 102.8564 -DE/DX = 0.0 ! ! A60 A(8,27,17) 74.1311 -DE/DX = 0.0 ! ! A61 A(17,27,19) 142.5308 -DE/DX = 0.0 ! ! A62 L(7,8,25,27,-1) 172.0587 -DE/DX = 0.0 ! ! A63 L(7,8,25,27,-2) 191.1724 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 120.882 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -58.1226 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -120.4269 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 60.5685 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 0.2553 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -178.7493 -DE/DX = 0.0 ! ! D7 D(2,1,17,27) -27.6094 -DE/DX = 0.0 ! ! D8 D(16,1,17,27) 94.2237 -DE/DX = 0.0 ! ! D9 D(18,1,17,27) -150.0238 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.9782 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 0.8672 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 0.0191 -DE/DX = 0.0 ! ! D13 D(7,2,3,15) 179.8645 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 178.7239 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.6978 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) -0.2884 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) -179.7101 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.3089 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -179.9278 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) -179.5356 -DE/DX = 0.0 ! ! D21 D(15,3,4,14) 0.2277 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.3663 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) 179.552 -DE/DX = 0.0 ! ! D24 D(14,4,5,6) 179.8705 -DE/DX = 0.0 ! ! D25 D(14,4,5,13) -0.2113 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0942 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) 179.1288 -DE/DX = 0.0 ! ! D28 D(13,5,6,7) -179.8245 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) -0.7899 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) 0.233 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 179.6557 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) -178.8172 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) 0.6055 -DE/DX = 0.0 ! ! D34 D(5,6,9,10) 119.7215 -DE/DX = 0.0 ! ! D35 D(5,6,9,11) -121.6032 -DE/DX = 0.0 ! ! D36 D(5,6,9,12) -0.9144 -DE/DX = 0.0 ! ! D37 D(7,6,9,10) -61.2361 -DE/DX = 0.0 ! ! D38 D(7,6,9,11) 57.4392 -DE/DX = 0.0 ! ! D39 D(7,6,9,12) 178.128 -DE/DX = 0.0 ! ! D40 D(2,7,8,19) -90.3944 -DE/DX = 0.0 ! ! D41 D(2,7,8,27) -67.6854 -DE/DX = 0.0 ! ! D42 D(2,7,8,28) -114.3244 -DE/DX = 0.0 ! ! D43 D(6,7,8,19) 90.2006 -DE/DX = 0.0 ! ! D44 D(6,7,8,27) 112.9097 -DE/DX = 0.0 ! ! D45 D(6,7,8,28) 66.2706 -DE/DX = 0.0 ! ! D46 D(7,8,19,20) 178.0885 -DE/DX = 0.0 ! ! D47 D(7,8,19,29) 0.2082 -DE/DX = 0.0 ! ! D48 D(25,8,19,20) -10.2443 -DE/DX = 0.0 ! ! D49 D(25,8,19,29) 171.8753 -DE/DX = 0.0 ! ! D50 D(19,8,25,20) 14.3587 -DE/DX = 0.0 ! ! D51 D(27,8,25,20) -6.5587 -DE/DX = 0.0 ! ! D52 D(28,8,25,20) 42.0857 -DE/DX = 0.0 ! ! D53 D(7,8,27,17) 66.4916 -DE/DX = 0.0 ! ! D54 D(25,8,27,17) -124.6807 -DE/DX = 0.0 ! ! D55 D(28,8,27,17) 162.8681 -DE/DX = 0.0 ! ! D56 D(1,17,27,8) -25.2807 -DE/DX = 0.0 ! ! D57 D(1,17,27,19) -50.7053 -DE/DX = 0.0 ! ! D58 D(8,19,20,21) -102.4748 -DE/DX = 0.0 ! ! D59 D(8,19,20,25) 18.4624 -DE/DX = 0.0 ! ! D60 D(8,19,20,26) 132.2156 -DE/DX = 0.0 ! ! D61 D(27,19,20,21) -20.2293 -DE/DX = 0.0 ! ! D62 D(27,19,20,25) 100.7079 -DE/DX = 0.0 ! ! D63 D(27,19,20,26) -145.5389 -DE/DX = 0.0 ! ! D64 D(28,19,20,21) 173.8116 -DE/DX = 0.0 ! ! D65 D(28,19,20,25) -65.2512 -DE/DX = 0.0 ! ! D66 D(28,19,20,26) 48.502 -DE/DX = 0.0 ! ! D67 D(29,19,20,21) 76.8899 -DE/DX = 0.0 ! ! D68 D(29,19,20,25) -162.1728 -DE/DX = 0.0 ! ! D69 D(29,19,20,26) -48.4197 -DE/DX = 0.0 ! ! D70 D(20,19,27,17) -63.8921 -DE/DX = 0.0 ! ! D71 D(28,19,27,17) 102.4078 -DE/DX = 0.0 ! ! D72 D(29,19,27,17) -168.4439 -DE/DX = 0.0 ! ! D73 D(19,20,21,22) 177.0049 -DE/DX = 0.0 ! ! D74 D(19,20,21,23) -62.9517 -DE/DX = 0.0 ! ! D75 D(19,20,21,24) 57.397 -DE/DX = 0.0 ! ! D76 D(25,20,21,22) 58.5976 -DE/DX = 0.0 ! ! D77 D(25,20,21,23) 178.6409 -DE/DX = 0.0 ! ! D78 D(25,20,21,24) -61.0104 -DE/DX = 0.0 ! ! D79 D(26,20,21,22) -58.4861 -DE/DX = 0.0 ! ! D80 D(26,20,21,23) 61.5573 -DE/DX = 0.0 ! ! D81 D(26,20,21,24) -178.094 -DE/DX = 0.0 ! ! D82 D(19,20,25,8) -18.1879 -DE/DX = 0.0 ! ! D83 D(21,20,25,8) 105.9539 -DE/DX = 0.0 ! ! D84 D(26,20,25,8) -134.0978 -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 0.114195D+01 0.290254D+01 0.968182D+01 x 0.141581D+00 0.359864D+00 0.120038D+01 y -0.112279D+01 -0.285386D+01 -0.951945D+01 z -0.152732D+00 -0.388207D+00 -0.129492D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.289317D+03 0.428724D+02 0.477020D+02 aniso 0.136812D+03 0.202734D+02 0.225572D+02 xx 0.307577D+03 0.455783D+02 0.507127D+02 yx -0.600014D+02 -0.889130D+01 -0.989290D+01 yy 0.292415D+03 0.433314D+02 0.482127D+02 zx 0.350372D+02 0.519197D+01 0.577685D+01 zy -0.318086D+02 -0.471354D+01 -0.524452D+01 zz 0.267960D+03 0.397075D+02 0.441806D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00038391 -0.00002440 -0.00000410 6 0.35270723 2.79907477 -0.38057135 6 2.75089805 3.87878771 -0.28016698 6 3.11138355 6.47046002 -0.58829188 6 1.00934841 8.00663177 -0.99389279 6 -1.42352701 7.00998668 -1.11090832 6 -1.81097671 4.35546475 -0.80865501 8 -4.08642158 3.38368942 -0.90022196 6 -3.67544644 8.70439391 -1.51443369 1 -4.70489120 8.22553103 -3.24271033 1 -5.03921164 8.53227465 0.03099928 1 -3.09719861 10.68100093 -1.64768899 1 1.26558113 10.03115543 -1.22275544 1 4.99217677 7.27781220 -0.50651939 1 4.37330342 2.66441716 0.05137423 1 -1.24727586 -0.39498217 1.60239758 1 -0.87549743 -0.90080423 -1.64246306 1 1.80824510 -0.93133043 0.34691081 6 -5.36414365 2.18078403 -4.76961983 6 -7.84792992 1.19236611 -3.87128011 6 -7.99957092 -1.68088086 -3.64989243 1 -9.83075295 -2.25462116 -2.89109885 1 -7.75783293 -2.58107206 -5.48999067 1 -6.53632004 -2.40169956 -2.38363480 1 -8.13902778 2.05594659 -2.01407468 1 -9.35138514 1.91637523 -5.08596435 1 -3.68031749 1.05806943 -4.63634333 1 -5.14171466 4.15764515 -5.16263631 35 -5.51364104 1.32936434 -9.34134405 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.114195D+01 0.290254D+01 0.968182D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.114195D+01 0.290254D+01 0.968182D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.289317D+03 0.428724D+02 0.477020D+02 aniso 0.136812D+03 0.202734D+02 0.225572D+02 xx 0.301787D+03 0.447203D+02 0.497580D+02 yx 0.355566D+02 0.526894D+01 0.586249D+01 yy 0.268854D+03 0.398400D+02 0.443280D+02 zx 0.599063D+02 0.887720D+01 0.987722D+01 zy 0.326653D+02 0.484050D+01 0.538578D+01 zz 0.297311D+03 0.440570D+02 0.490200D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C11H16Br1O1(1-)\ESSELMA N\08-Jan-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C11H16OBr(-1) TS search (H2O)\\-1,1\C,-0.0001992 813,-0.0000178065,-0.0000375917\C,-0.0001176012,-0.0001094011,1.506441 8094\C,1.1968974332,-0.0000613444,2.2184551976\C,1.2173940963,-0.02125 50645,3.612367821\C,0.006109881,-0.0495681089,4.3024369684\C,-1.214826 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I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 3 hours 57 minutes 3.5 seconds. Elapsed time: 0 days 0 hours 14 minutes 53.4 seconds. File lengths (MBytes): RWF= 676 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 8 11:25:56 2026.