Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385200/Gau-288880.inp" -scrdir="/scratch/webmo-1704971/385200/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 288881. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-May-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) 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ---------------------------- C11H14O2Br(-1) SN2 TS search ---------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 C 4 B12 5 A11 6 D10 0 O 13 B13 4 A12 5 D11 0 H 13 B14 4 A13 5 D12 0 C 1 B15 6 A14 7 D13 0 C 16 B16 1 A15 6 D14 0 C 17 B17 16 A16 1 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 1 D19 0 H 17 B22 16 A21 1 D20 0 H 16 B23 1 A22 17 D21 0 H 16 B24 1 A23 17 D22 0 Br 1 B25 16 A24 17 D23 0 H 1 B26 16 A25 17 D24 0 H 1 B27 16 A26 17 D25 0 Variables: B1 2. B2 1.2881 B3 1.44356 B4 1.40441 B5 1.37957 B6 1.40654 B7 1.43515 B8 1.08365 B9 1.08667 B10 1.08381 B11 1.08501 B12 1.45404 B13 1.22822 B14 1.10211 B15 1.50899 B16 1.53251 B17 1.53154 B18 1.094 B19 1.0942 B20 1.09406 B21 1.09468 B22 1.09198 B23 1.09327 B24 1.09203 B25 2.3 B26 1.07202 B27 1.0677 A1 120.10532 A2 122.70053 A3 120.64812 A4 121.81609 A5 118.47813 A6 115.75554 A7 118.07297 A8 119.42076 A9 120.51771 A10 121.02204 A11 119.88063 A12 126.02759 A13 113.53462 A14 106.99179 A15 114.51075 A16 112.27895 A17 111.3381 A18 110.94781 A19 111.41683 A20 110.01065 A21 108.82612 A22 109.10462 A23 107.01479 A24 101.00208 A25 118.95462 A26 121.32371 D1 -130.77699 D2 179.38184 D3 0.03652 D4 0.74206 D5 -1.01573 D6 -177.46022 D7 178.83002 D8 -179.75786 D9 -179.01321 D10 -178.46186 D11 -2.99562 D12 176.38294 D13 162.87713 D14 142.98259 D15 -178.26289 D16 -179.34237 D17 -59.44908 D18 60.33434 D19 -56.09878 D20 60.33827 D21 122.74868 D22 -121.28969 D23 -76.17951 D24 -171.38802 D25 19.56964 Add virtual bond connecting atoms O2 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms O2 and H28 Dist= 3.99D+00. Add virtual bond connecting atoms Br26 and C1 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 estimate D2E/DX2 ! ! R2 R(1,16) 1.509 estimate D2E/DX2 ! ! R3 R(1,26) 2.3 estimate D2E/DX2 ! ! R4 R(1,27) 1.072 estimate D2E/DX2 ! ! R5 R(1,28) 1.0677 estimate D2E/DX2 ! ! R6 R(2,3) 1.2881 estimate D2E/DX2 ! ! R7 R(2,28) 2.1127 estimate D2E/DX2 ! ! R8 R(3,4) 1.4436 estimate D2E/DX2 ! ! R9 R(3,8) 1.4351 estimate D2E/DX2 ! ! R10 R(4,5) 1.4044 estimate D2E/DX2 ! ! R11 R(4,13) 1.454 estimate D2E/DX2 ! ! R12 R(5,6) 1.3796 estimate D2E/DX2 ! ! R13 R(5,12) 1.085 estimate D2E/DX2 ! ! R14 R(6,7) 1.4065 estimate D2E/DX2 ! ! R15 R(6,11) 1.0838 estimate D2E/DX2 ! ! R16 R(7,8) 1.3774 estimate D2E/DX2 ! ! R17 R(7,10) 1.0867 estimate D2E/DX2 ! ! R18 R(8,9) 1.0837 estimate D2E/DX2 ! ! R19 R(13,14) 1.2282 estimate D2E/DX2 ! ! R20 R(13,15) 1.1021 estimate D2E/DX2 ! ! R21 R(16,17) 1.5325 estimate D2E/DX2 ! ! R22 R(16,24) 1.0933 estimate D2E/DX2 ! ! R23 R(16,25) 1.092 estimate D2E/DX2 ! ! R24 R(17,18) 1.5315 estimate D2E/DX2 ! ! R25 R(17,22) 1.0947 estimate D2E/DX2 ! ! R26 R(17,23) 1.092 estimate D2E/DX2 ! ! R27 R(18,19) 1.094 estimate D2E/DX2 ! ! R28 R(18,20) 1.0942 estimate D2E/DX2 ! ! R29 R(18,21) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,16) 95.1818 estimate D2E/DX2 ! ! A2 A(2,1,26) 163.7199 estimate D2E/DX2 ! ! A3 A(2,1,27) 84.4968 estimate D2E/DX2 ! ! A4 A(16,1,26) 101.0021 estimate D2E/DX2 ! ! A5 A(16,1,27) 118.9546 estimate D2E/DX2 ! ! A6 A(16,1,28) 121.3237 estimate D2E/DX2 ! ! A7 A(26,1,27) 89.1739 estimate D2E/DX2 ! ! A8 A(26,1,28) 89.1282 estimate D2E/DX2 ! ! A9 A(27,1,28) 118.8265 estimate D2E/DX2 ! ! A10 A(1,2,3) 120.1053 estimate D2E/DX2 ! ! A11 A(3,2,28) 135.1173 estimate D2E/DX2 ! ! A12 A(2,3,4) 122.7005 estimate D2E/DX2 ! ! A13 A(2,3,8) 121.5427 estimate D2E/DX2 ! ! A14 A(4,3,8) 115.7555 estimate D2E/DX2 ! ! A15 A(3,4,5) 120.6481 estimate D2E/DX2 ! ! A16 A(3,4,13) 119.4544 estimate D2E/DX2 ! ! A17 A(5,4,13) 119.8806 estimate D2E/DX2 ! ! A18 A(4,5,6) 121.8161 estimate D2E/DX2 ! ! A19 A(4,5,12) 117.1614 estimate D2E/DX2 ! ! A20 A(6,5,12) 121.022 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.4781 estimate D2E/DX2 ! ! A22 A(5,6,11) 121.0 estimate D2E/DX2 ! ! A23 A(7,6,11) 120.5177 estimate D2E/DX2 ! ! A24 A(6,7,8) 121.5064 estimate D2E/DX2 ! ! A25 A(6,7,10) 119.4208 estimate D2E/DX2 ! ! A26 A(8,7,10) 119.0695 estimate D2E/DX2 ! ! A27 A(3,8,7) 121.7818 estimate D2E/DX2 ! ! A28 A(3,8,9) 118.073 estimate D2E/DX2 ! ! A29 A(7,8,9) 120.1331 estimate D2E/DX2 ! ! A30 A(4,13,14) 126.0276 estimate D2E/DX2 ! ! A31 A(4,13,15) 113.5346 estimate D2E/DX2 ! ! A32 A(14,13,15) 120.4349 estimate D2E/DX2 ! ! A33 A(1,16,17) 114.5108 estimate D2E/DX2 ! ! A34 A(1,16,24) 109.1046 estimate D2E/DX2 ! ! A35 A(1,16,25) 107.0148 estimate D2E/DX2 ! ! A36 A(17,16,24) 109.2272 estimate D2E/DX2 ! ! A37 A(17,16,25) 109.298 estimate D2E/DX2 ! ! A38 A(24,16,25) 107.4444 estimate D2E/DX2 ! ! A39 A(16,17,18) 112.2789 estimate D2E/DX2 ! ! A40 A(16,17,22) 110.0106 estimate D2E/DX2 ! ! A41 A(16,17,23) 108.8261 estimate D2E/DX2 ! ! A42 A(18,17,22) 109.4592 estimate D2E/DX2 ! ! A43 A(18,17,23) 109.5098 estimate D2E/DX2 ! ! A44 A(22,17,23) 106.5906 estimate D2E/DX2 ! ! A45 A(17,18,19) 111.3381 estimate D2E/DX2 ! ! A46 A(17,18,20) 110.9478 estimate D2E/DX2 ! ! A47 A(17,18,21) 111.4168 estimate D2E/DX2 ! ! A48 A(19,18,20) 107.6649 estimate D2E/DX2 ! ! A49 A(19,18,21) 107.7539 estimate D2E/DX2 ! ! A50 A(20,18,21) 107.5365 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 109.6826 estimate D2E/DX2 ! ! D2 D(26,1,2,3) -76.5469 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -8.9778 estimate D2E/DX2 ! ! D4 D(2,1,16,17) 102.0447 estimate D2E/DX2 ! ! D5 D(2,1,16,24) -135.2066 estimate D2E/DX2 ! ! D6 D(2,1,16,25) -19.245 estimate D2E/DX2 ! ! D7 D(26,1,16,17) -76.1795 estimate D2E/DX2 ! ! D8 D(26,1,16,24) 46.5692 estimate D2E/DX2 ! ! D9 D(26,1,16,25) 162.5308 estimate D2E/DX2 ! ! D10 D(27,1,16,17) -171.388 estimate D2E/DX2 ! ! D11 D(27,1,16,24) -48.6393 estimate D2E/DX2 ! ! D12 D(27,1,16,25) 67.3223 estimate D2E/DX2 ! ! D13 D(28,1,16,17) 19.5696 estimate D2E/DX2 ! ! D14 D(28,1,16,24) 142.3183 estimate D2E/DX2 ! ! D15 D(28,1,16,25) -101.72 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -130.777 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 49.6432 estimate D2E/DX2 ! ! D18 D(28,2,3,4) -163.9106 estimate D2E/DX2 ! ! D19 D(28,2,3,8) 16.5096 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 179.3818 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -2.1134 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -1.0157 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 177.489 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.1212 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 2.1472 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 1.2714 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -177.4602 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0365 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.8008 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -178.4619 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 1.3024 estimate D2E/DX2 ! ! D32 D(3,4,13,14) 178.488 estimate D2E/DX2 ! ! D33 D(3,4,13,15) -2.1334 estimate D2E/DX2 ! ! D34 D(5,4,13,14) -2.9956 estimate D2E/DX2 ! ! D35 D(5,4,13,15) 176.3829 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.7421 estimate D2E/DX2 ! ! D37 D(4,5,6,11) -179.9965 estimate D2E/DX2 ! ! D38 D(12,5,6,7) -179.0132 estimate D2E/DX2 ! ! D39 D(12,5,6,11) 0.2482 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -0.4927 estimate D2E/DX2 ! ! D41 D(5,6,7,10) 178.83 estimate D2E/DX2 ! ! D42 D(11,6,7,8) -179.7579 estimate D2E/DX2 ! ! D43 D(11,6,7,10) -0.4351 estimate D2E/DX2 ! ! D44 D(6,7,8,3) -0.5496 estimate D2E/DX2 ! ! D45 D(6,7,8,9) 178.1564 estimate D2E/DX2 ! ! D46 D(10,7,8,3) -179.8747 estimate D2E/DX2 ! ! D47 D(10,7,8,9) -1.1687 estimate D2E/DX2 ! ! D48 D(1,16,17,18) -178.2629 estimate D2E/DX2 ! ! D49 D(1,16,17,22) -56.0988 estimate D2E/DX2 ! ! D50 D(1,16,17,23) 60.3383 estimate D2E/DX2 ! ! D51 D(24,16,17,18) 59.0547 estimate D2E/DX2 ! ! D52 D(24,16,17,22) -178.7812 estimate D2E/DX2 ! ! D53 D(24,16,17,23) -62.3441 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -58.2364 estimate D2E/DX2 ! ! D55 D(25,16,17,22) 63.9277 estimate D2E/DX2 ! ! D56 D(25,16,17,23) -179.6353 estimate D2E/DX2 ! ! D57 D(16,17,18,19) -179.3424 estimate D2E/DX2 ! ! D58 D(16,17,18,20) -59.4491 estimate D2E/DX2 ! ! D59 D(16,17,18,21) 60.3343 estimate D2E/DX2 ! ! D60 D(22,17,18,19) 58.1808 estimate D2E/DX2 ! ! D61 D(22,17,18,20) 178.0741 estimate D2E/DX2 ! ! D62 D(22,17,18,21) -62.1425 estimate D2E/DX2 ! ! D63 D(23,17,18,19) -58.3359 estimate D2E/DX2 ! ! D64 D(23,17,18,20) 61.5574 estimate D2E/DX2 ! ! D65 D(23,17,18,21) -178.6592 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= 154 maximum allowed number of steps= 168. 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 8 0 0.000000 0.000000 1.999999 3 6 0 1.114340 0.000000 2.646098 4 6 0 1.391064 -0.919887 3.723635 5 6 0 2.626611 -0.890342 4.390657 6 6 0 3.616072 0.008373 4.049361 7 6 0 3.361352 0.924844 3.013234 8 6 0 2.161106 0.932038 2.337502 9 1 0 1.977253 1.667324 1.562995 10 1 0 4.122808 1.652115 2.744698 11 1 0 4.564888 0.019501 4.573067 12 1 0 2.772995 -1.604789 5.194016 13 6 0 0.365379 -1.862634 4.140094 14 8 0 0.479017 -2.711627 5.020339 15 1 0 -0.582607 -1.753602 3.588650 16 6 0 -0.506166 -1.415021 -0.136287 17 6 0 -1.994605 -1.527157 -0.483495 18 6 0 -2.463170 -2.982842 -0.567478 19 1 0 -3.524048 -3.045192 -0.827278 20 1 0 -1.901794 -3.531128 -1.330054 21 1 0 -2.321593 -3.503634 0.384205 22 1 0 -2.594131 -0.993440 0.260844 23 1 0 -2.171611 -1.031296 -1.440161 24 1 0 0.081428 -1.933361 -0.898721 25 1 0 -0.319266 -1.914432 0.816698 26 35 0 0.150005 0.627076 -2.207776 27 1 0 1.054002 0.166519 0.102808 28 1 0 -0.668838 0.814896 0.169088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.999999 0.000000 3 C 2.871164 1.288098 0.000000 4 C 4.080038 2.398369 1.443557 0.000000 5 C 5.193232 3.661562 2.474502 1.404410 0.000000 6 C 5.428938 4.156432 2.868428 2.432781 1.379567 7 C 4.607993 3.630519 2.457477 2.791010 2.394167 8 C 3.317076 2.377601 1.435147 2.438024 2.784458 9 H 3.021995 2.623065 2.167417 3.421351 3.867685 10 H 5.221149 4.503510 3.433670 3.877620 3.378146 11 H 6.461542 5.240159 3.952199 3.417184 2.148955 12 H 6.102676 4.524002 3.437786 2.130925 1.085011 13 C 4.554480 2.860579 2.502473 1.454042 2.474126 14 O 5.725922 4.087155 3.659724 2.392406 2.885436 15 H 4.036453 2.436875 2.615942 2.146783 3.418701 16 C 1.508994 2.611936 3.517099 4.329392 5.530171 17 C 2.558207 3.532478 4.668200 5.434287 6.746742 18 C 3.909806 4.642897 5.658886 6.125729 7.407262 19 H 4.730380 5.448450 6.546157 7.027522 8.348702 20 H 4.225486 5.212959 6.113568 6.572767 7.759300 21 H 4.220528 4.502892 5.403447 5.622398 6.882272 22 H 2.790067 3.277362 4.519857 5.279973 6.657486 23 H 2.802415 4.196924 5.344020 6.274541 7.552565 24 H 2.133592 3.485269 4.167797 4.910036 5.961825 25 H 2.105701 2.273144 3.011142 3.516338 4.743430 26 Br 2.300000 4.256889 4.988312 6.254196 7.209400 27 H 1.072016 2.176691 2.549449 3.795297 4.687825 28 H 1.067704 2.112732 3.159012 4.459538 5.620450 6 7 8 9 10 6 C 0.000000 7 C 1.406542 0.000000 8 C 2.429103 1.377409 0.000000 9 H 3.408791 2.137802 1.083654 0.000000 10 H 2.158892 1.086669 2.128989 2.449502 0.000000 11 H 1.083810 2.168231 3.407146 4.297872 2.490742 12 H 2.150187 3.391315 3.869053 4.952195 4.292851 13 C 3.751786 4.244491 3.779440 4.658345 5.330934 14 O 4.264073 5.055715 4.827354 5.776950 6.123561 15 H 4.576649 4.802082 4.038069 4.728519 5.869590 16 C 6.044712 5.509278 4.329279 4.307642 6.255781 17 C 7.374573 6.850233 5.592459 5.492584 7.612604 18 C 8.198765 7.875059 6.719310 6.773501 8.707953 19 H 9.169906 8.827200 7.625954 7.627944 9.659095 20 H 8.480154 8.149880 7.062434 7.102158 8.931150 21 H 7.811749 7.669359 6.601905 6.827036 8.583937 22 H 7.343235 6.835440 5.534641 5.447276 7.634511 23 H 8.044441 7.367014 6.074361 5.789177 8.020814 24 H 6.383381 5.850695 4.796740 4.755957 6.516356 25 H 5.443727 5.141323 4.070317 4.319714 6.014105 26 Br 7.179706 6.136804 4.979667 4.317368 6.431242 27 H 4.707918 3.790713 2.608746 2.288440 4.313253 28 H 5.836733 4.933932 3.567117 3.109889 5.504051 11 12 13 14 15 11 H 0.000000 12 H 2.496953 0.000000 13 C 4.622313 2.640805 0.000000 14 O 4.934923 2.552957 1.228225 0.000000 15 H 5.532602 3.722823 1.102115 2.023510 0.000000 16 C 7.067635 6.261073 4.387184 5.407640 3.741074 17 C 8.425433 7.414187 5.201889 6.149307 4.315945 18 C 9.210476 7.906407 5.605069 6.320896 4.724505 19 H 10.197400 8.830827 6.418791 7.094394 5.460833 20 H 9.448375 8.253964 6.151949 6.831350 5.393839 21 H 8.796742 7.259113 4.900960 5.473978 4.044150 22 H 8.418603 7.315461 4.956085 5.920237 3.962116 23 H 9.090848 8.293994 6.186008 7.182437 5.323119 24 H 7.338634 6.668879 5.047306 5.983231 4.539797 25 H 6.457969 5.368321 3.393580 4.352399 2.789073 26 Br 8.114196 8.163812 6.822060 7.968742 6.308954 27 H 5.686049 5.657992 4.570705 5.726819 4.303074 28 H 6.886188 6.553701 4.899762 6.106438 4.277619 16 17 18 19 20 16 C 0.000000 17 C 1.532507 0.000000 18 C 2.544376 1.531543 0.000000 19 H 3.498934 2.182158 1.094005 0.000000 20 H 2.801922 2.177425 1.094204 1.766529 0.000000 21 H 2.815846 2.183183 1.094061 1.767416 1.765126 22 H 2.166804 1.094681 2.158932 2.501688 3.074109 23 H 2.149661 1.091979 2.157570 2.502096 2.516761 24 H 1.093275 2.155766 2.772384 3.773690 2.583037 25 H 1.092027 2.155747 2.766545 3.775170 3.118758 26 Br 2.981910 3.494741 4.748764 5.374941 4.719209 27 H 2.234403 3.536423 4.768464 5.669099 4.945949 28 H 2.256601 2.769248 4.264384 4.903596 4.759783 21 22 23 24 25 21 H 0.000000 22 H 2.527957 0.000000 23 H 3.076241 1.753104 0.000000 24 H 3.144228 3.063765 2.486577 0.000000 25 H 2.592668 2.516389 3.050332 1.761698 0.000000 26 Br 5.467168 4.031183 2.954545 2.876485 3.978306 27 H 4.994381 3.831364 3.770954 2.521598 2.593426 28 H 4.628993 2.642963 2.873402 3.042373 2.826806 26 27 28 26 Br 0.000000 27 H 2.523514 0.000000 28 H 2.520965 1.842000 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.171269 -0.213544 0.298663 2 8 0 -0.651510 0.229658 0.992238 3 6 0 -1.687567 -0.368423 0.514660 4 6 0 -2.864530 0.342186 0.074604 5 6 0 -3.965606 -0.352952 -0.451496 6 6 0 -3.969725 -1.727577 -0.568085 7 6 0 -2.839646 -2.441211 -0.129898 8 6 0 -1.741449 -1.797682 0.396495 9 1 0 -0.894764 -2.371291 0.754830 10 1 0 -2.834202 -3.525800 -0.196878 11 1 0 -4.826793 -2.250610 -0.976150 12 1 0 -4.821651 0.237116 -0.761746 13 6 0 -2.918390 1.788959 0.209456 14 8 0 -3.843630 2.513784 -0.147048 15 1 0 -2.025422 2.219615 0.690913 16 6 0 1.369632 1.101900 -0.413602 17 6 0 2.273197 2.095021 0.325221 18 6 0 2.405093 3.426038 -0.420850 19 1 0 3.061943 4.118618 0.113685 20 1 0 2.824826 3.274566 -1.419931 21 1 0 1.433449 3.914093 -0.542010 22 1 0 1.884067 2.278218 1.331870 23 1 0 3.261328 1.647207 0.449629 24 1 0 1.781444 0.911666 -1.408324 25 1 0 0.380561 1.544849 -0.547984 26 35 0 3.180373 -1.249693 -0.125480 27 1 0 0.669755 -1.010614 -0.213568 28 1 0 1.359864 -0.312205 1.344937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6770943 0.2398513 0.1831608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1127.1892311764 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.55D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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. SCF Done: E(RB3LYP) = -3152.42439533 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0016 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.62561 -62.28054 -56.09887 -56.09709 -56.09707 Alpha occ. eigenvalues -- -18.98679 -18.95589 -10.12408 -10.11171 -10.10765 Alpha occ. eigenvalues -- -10.06995 -10.06462 -10.06294 -10.05916 -10.05731 Alpha occ. eigenvalues -- -10.05477 -10.04978 -10.04770 -8.49909 -6.32569 Alpha occ. eigenvalues -- -6.31990 -6.31984 -2.43673 -2.43514 -2.43508 Alpha occ. eigenvalues -- -2.43048 -2.43047 -0.91029 -0.87703 -0.73163 Alpha occ. eigenvalues -- -0.69664 -0.64593 -0.63473 -0.61140 -0.57594 Alpha occ. eigenvalues -- -0.53025 -0.52343 -0.48002 -0.46897 -0.44650 Alpha occ. eigenvalues -- -0.39386 -0.36653 -0.36238 -0.34772 -0.33772 Alpha occ. eigenvalues -- -0.33475 -0.32006 -0.31244 -0.30515 -0.29321 Alpha occ. eigenvalues -- -0.28373 -0.28113 -0.25770 -0.25223 -0.24613 Alpha occ. eigenvalues -- -0.24201 -0.23170 -0.23006 -0.20665 -0.17076 Alpha occ. eigenvalues -- -0.14470 -0.13628 -0.12534 -0.12418 -0.10688 Alpha occ. eigenvalues -- -0.08880 Alpha virt. eigenvalues -- 0.05381 0.09310 0.09464 0.09663 0.11301 Alpha virt. eigenvalues -- 0.11723 0.11893 0.12127 0.12662 0.13583 Alpha virt. eigenvalues -- 0.14003 0.14253 0.14878 0.15320 0.15594 Alpha virt. eigenvalues -- 0.15758 0.16377 0.16898 0.16991 0.17778 Alpha virt. eigenvalues -- 0.17919 0.18271 0.18956 0.19209 0.19678 Alpha virt. eigenvalues -- 0.20487 0.21083 0.21547 0.22184 0.23093 Alpha virt. eigenvalues -- 0.23282 0.24093 0.24239 0.24571 0.25008 Alpha virt. eigenvalues -- 0.25885 0.26256 0.26657 0.26895 0.27218 Alpha virt. eigenvalues -- 0.27683 0.27988 0.28683 0.29093 0.29459 Alpha virt. eigenvalues -- 0.30062 0.30511 0.30807 0.31073 0.31543 Alpha virt. eigenvalues -- 0.32137 0.32318 0.32458 0.33005 0.33563 Alpha virt. eigenvalues -- 0.33994 0.34602 0.34691 0.34782 0.35300 Alpha virt. eigenvalues -- 0.35967 0.36402 0.36592 0.38201 0.38476 Alpha virt. eigenvalues -- 0.38705 0.38910 0.39548 0.40321 0.40851 Alpha virt. eigenvalues -- 0.40989 0.41371 0.41857 0.43061 0.43783 Alpha virt. eigenvalues -- 0.44995 0.45857 0.46524 0.46950 0.47830 Alpha virt. eigenvalues -- 0.48175 0.48988 0.49586 0.50700 0.51737 Alpha virt. eigenvalues -- 0.51913 0.52443 0.53364 0.54408 0.54842 Alpha virt. eigenvalues -- 0.56145 0.56318 0.57618 0.57958 0.58600 Alpha virt. eigenvalues -- 0.59720 0.61247 0.61602 0.61898 0.62540 Alpha virt. eigenvalues -- 0.63394 0.64168 0.64512 0.65397 0.66100 Alpha virt. eigenvalues -- 0.66931 0.67251 0.67632 0.68252 0.68316 Alpha virt. eigenvalues -- 0.69276 0.70103 0.70875 0.72230 0.72373 Alpha virt. eigenvalues -- 0.73216 0.73482 0.74009 0.75145 0.75413 Alpha virt. eigenvalues -- 0.75849 0.76306 0.76711 0.77455 0.78815 Alpha virt. eigenvalues -- 0.79522 0.80486 0.80681 0.81896 0.82360 Alpha virt. eigenvalues -- 0.83403 0.84161 0.84375 0.84760 0.86070 Alpha virt. eigenvalues -- 0.86729 0.87063 0.87725 0.88548 0.89541 Alpha virt. eigenvalues -- 0.90070 0.90392 0.90596 0.91223 0.92902 Alpha virt. eigenvalues -- 0.93209 0.94377 0.95370 0.96450 0.97333 Alpha virt. eigenvalues -- 0.98950 0.99794 1.00246 1.01434 1.02450 Alpha virt. eigenvalues -- 1.03920 1.04366 1.04980 1.06884 1.07591 Alpha virt. eigenvalues -- 1.09015 1.11125 1.11592 1.14135 1.14785 Alpha virt. eigenvalues -- 1.15890 1.17640 1.18589 1.20334 1.20957 Alpha virt. eigenvalues -- 1.21566 1.22891 1.26101 1.27040 1.27320 Alpha virt. eigenvalues -- 1.28076 1.29509 1.30045 1.30977 1.32639 Alpha virt. eigenvalues -- 1.32691 1.33965 1.34882 1.36617 1.37113 Alpha virt. eigenvalues -- 1.38512 1.39313 1.40362 1.41539 1.42478 Alpha virt. eigenvalues -- 1.43054 1.44146 1.45590 1.46302 1.47313 Alpha virt. eigenvalues -- 1.48305 1.48642 1.51491 1.52376 1.53352 Alpha virt. eigenvalues -- 1.56026 1.57015 1.57925 1.59450 1.59991 Alpha virt. eigenvalues -- 1.63029 1.63554 1.66527 1.67395 1.69765 Alpha virt. eigenvalues -- 1.72478 1.74105 1.75743 1.76664 1.79470 Alpha virt. eigenvalues -- 1.81283 1.82677 1.84047 1.84839 1.85867 Alpha virt. eigenvalues -- 1.86814 1.88386 1.90991 1.92725 1.93158 Alpha virt. eigenvalues -- 1.96182 1.98411 2.00206 2.02003 2.03208 Alpha virt. eigenvalues -- 2.04506 2.04800 2.06976 2.07436 2.07976 Alpha virt. eigenvalues -- 2.09778 2.12354 2.13806 2.15741 2.18295 Alpha virt. eigenvalues -- 2.18660 2.19360 2.21333 2.22481 2.23407 Alpha virt. eigenvalues -- 2.24013 2.27929 2.30510 2.30999 2.33099 Alpha virt. eigenvalues -- 2.33525 2.34765 2.36229 2.40846 2.40985 Alpha virt. eigenvalues -- 2.43854 2.45167 2.45641 2.47116 2.48771 Alpha virt. eigenvalues -- 2.49963 2.52446 2.53058 2.55647 2.58146 Alpha virt. eigenvalues -- 2.59652 2.62318 2.65415 2.66844 2.70220 Alpha virt. eigenvalues -- 2.70701 2.75642 2.76731 2.77467 2.78367 Alpha virt. eigenvalues -- 2.79283 2.79644 2.83171 2.84796 2.85547 Alpha virt. eigenvalues -- 2.85888 2.86997 2.87521 2.90797 2.92279 Alpha virt. eigenvalues -- 2.93354 2.94450 2.96462 2.98450 2.98963 Alpha virt. eigenvalues -- 3.01468 3.03383 3.04989 3.05119 3.08752 Alpha virt. eigenvalues -- 3.11093 3.14325 3.20608 3.21484 3.22977 Alpha virt. eigenvalues -- 3.23557 3.24352 3.27793 3.29070 3.30077 Alpha virt. eigenvalues -- 3.32431 3.35244 3.35748 3.37313 3.39849 Alpha virt. eigenvalues -- 3.40149 3.40925 3.42082 3.43365 3.44704 Alpha virt. eigenvalues -- 3.45869 3.46939 3.49298 3.49546 3.50632 Alpha virt. eigenvalues -- 3.52136 3.53207 3.54381 3.55449 3.57533 Alpha virt. eigenvalues -- 3.59791 3.60494 3.60969 3.62616 3.63954 Alpha virt. eigenvalues -- 3.65333 3.67340 3.68733 3.68960 3.70619 Alpha virt. eigenvalues -- 3.71367 3.71575 3.72936 3.73947 3.74283 Alpha virt. eigenvalues -- 3.74762 3.76420 3.77347 3.77849 3.79093 Alpha virt. eigenvalues -- 3.82376 3.83865 3.86133 3.88707 3.89465 Alpha virt. eigenvalues -- 3.89834 3.90272 3.91533 3.96655 3.98658 Alpha virt. eigenvalues -- 4.01130 4.04018 4.07017 4.08874 4.11185 Alpha virt. eigenvalues -- 4.18677 4.19656 4.23855 4.24525 4.29359 Alpha virt. eigenvalues -- 4.32046 4.33709 4.35049 4.37804 4.42168 Alpha virt. eigenvalues -- 4.48264 4.56321 4.60316 4.70785 4.71210 Alpha virt. eigenvalues -- 4.77196 4.90308 5.00669 5.19058 5.31356 Alpha virt. eigenvalues -- 5.36323 5.38701 5.59598 6.13348 6.18988 Alpha virt. eigenvalues -- 6.40260 6.40983 6.43730 6.48745 6.53278 Alpha virt. eigenvalues -- 6.92400 6.97206 6.99214 7.10959 7.14642 Alpha virt. eigenvalues -- 7.18402 7.28072 7.35302 7.37811 7.48975 Alpha virt. eigenvalues -- 7.52272 7.75641 7.78793 7.90849 23.83038 Alpha virt. eigenvalues -- 24.00964 24.03263 24.08328 24.13218 24.13658 Alpha virt. eigenvalues -- 24.17717 24.19185 24.26887 24.28192 24.29468 Alpha virt. eigenvalues -- 48.22224 50.12834 50.24431 289.97076 290.00138 Alpha virt. eigenvalues -- 290.133671021.04315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.363470 0.102308 0.064761 -0.462070 0.067133 -0.044734 2 O 0.102308 8.765281 0.581478 -0.378682 -0.157318 0.004256 3 C 0.064761 0.581478 9.370597 -2.033605 0.994821 -1.050810 4 C -0.462070 -0.378682 -2.033605 9.593611 -1.069473 0.832347 5 C 0.067133 -0.157318 0.994821 -1.069473 9.674691 -1.876438 6 C -0.044734 0.004256 -1.050810 0.832347 -1.876438 7.015788 7 C 0.157430 -0.073484 0.547734 -1.287059 1.327083 -0.575003 8 C 0.076255 -0.036484 -1.280091 -0.715738 -1.668498 0.950391 9 H -0.015525 0.008002 -0.099429 0.064591 -0.033930 0.040731 10 H 0.000754 -0.000922 0.001679 -0.017633 0.022713 -0.070092 11 H -0.000009 0.000172 -0.008790 0.038282 -0.097352 0.449046 12 H -0.000602 -0.000577 -0.006813 0.021953 0.351800 -0.065487 13 C -0.102708 -0.027612 -0.358193 0.260093 -0.861838 0.362009 14 O 0.001783 0.000018 -0.045313 0.077927 -0.212527 0.101322 15 H -0.003737 0.000991 0.073587 -0.239695 -0.094407 0.009565 16 C -1.018365 -0.106284 -0.203197 0.521054 -0.070856 0.050443 17 C 0.233339 -0.008986 0.068762 -0.103195 0.008406 -0.002890 18 C -0.189660 -0.004918 -0.010637 0.011777 -0.004195 0.002090 19 H 0.000515 0.000059 -0.000145 0.000274 0.000024 -0.000001 20 H -0.007985 0.000082 0.000327 0.000560 0.000094 -0.000006 21 H 0.006152 -0.000492 0.002271 -0.003984 -0.000682 -0.000008 22 H -0.017711 0.003653 0.004580 0.004875 0.000864 -0.000110 23 H -0.021521 -0.001191 -0.001997 -0.001365 -0.000303 0.000043 24 H 0.023581 0.005003 0.013732 -0.007758 0.001049 -0.000319 25 H -0.074265 -0.021840 -0.027012 0.011397 -0.007700 0.001952 26 Br 0.161828 0.039893 -0.007664 0.014239 -0.000716 0.001623 27 H 0.373613 -0.067313 -0.023906 -0.027061 0.003645 -0.000870 28 H 0.515942 -0.066725 0.001098 -0.018843 0.001196 -0.000671 7 8 9 10 11 12 1 C 0.157430 0.076255 -0.015525 0.000754 -0.000009 -0.000602 2 O -0.073484 -0.036484 0.008002 -0.000922 0.000172 -0.000577 3 C 0.547734 -1.280091 -0.099429 0.001679 -0.008790 -0.006813 4 C -1.287059 -0.715738 0.064591 -0.017633 0.038282 0.021953 5 C 1.327083 -1.668498 -0.033930 0.022713 -0.097352 0.351800 6 C -0.575003 0.950391 0.040731 -0.070092 0.449046 -0.065487 7 C 6.722012 -0.604713 -0.148350 0.423665 -0.078656 0.025336 8 C -0.604713 8.729440 0.511532 -0.039454 0.022029 -0.010168 9 H -0.148350 0.511532 0.585583 -0.008249 -0.000452 0.000129 10 H 0.423665 -0.039454 -0.008249 0.635059 -0.005806 -0.000591 11 H -0.078656 0.022029 -0.000452 -0.005806 0.630229 -0.006054 12 H 0.025336 -0.010168 0.000129 -0.000591 -0.006054 0.582062 13 C -0.162681 -0.096228 0.003040 0.000181 0.004482 0.007440 14 O -0.021215 0.036820 0.000009 0.000010 0.000106 0.006943 15 H -0.002778 0.046789 0.000017 0.000001 0.000038 0.000280 16 C -0.167003 -0.130138 0.008267 -0.000376 -0.000011 0.000572 17 C 0.014082 0.048866 -0.000249 0.000021 0.000001 -0.000071 18 C -0.004001 0.000772 0.000025 0.000001 -0.000000 0.000011 19 H -0.000006 -0.000170 0.000000 0.000000 0.000000 -0.000000 20 H -0.000023 -0.000472 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000082 0.001604 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000267 -0.005696 0.000002 0.000000 0.000000 -0.000000 23 H 0.000050 0.002509 -0.000001 0.000000 -0.000000 0.000000 24 H 0.001108 -0.006181 0.000018 0.000001 -0.000000 -0.000001 25 H -0.001706 0.031885 -0.000101 0.000002 0.000000 -0.000010 26 Br -0.009825 -0.004200 0.001333 -0.000031 -0.000008 0.000015 27 H 0.006491 0.070616 -0.000862 0.000122 -0.000001 -0.000012 28 H 0.007015 0.004721 -0.000794 0.000007 0.000000 -0.000002 13 14 15 16 17 18 1 C -0.102708 0.001783 -0.003737 -1.018365 0.233339 -0.189660 2 O -0.027612 0.000018 0.000991 -0.106284 -0.008986 -0.004918 3 C -0.358193 -0.045313 0.073587 -0.203197 0.068762 -0.010637 4 C 0.260093 0.077927 -0.239695 0.521054 -0.103195 0.011777 5 C -0.861838 -0.212527 -0.094407 -0.070856 0.008406 -0.004195 6 C 0.362009 0.101322 0.009565 0.050443 -0.002890 0.002090 7 C -0.162681 -0.021215 -0.002778 -0.167003 0.014082 -0.004001 8 C -0.096228 0.036820 0.046789 -0.130138 0.048866 0.000772 9 H 0.003040 0.000009 0.000017 0.008267 -0.000249 0.000025 10 H 0.000181 0.000010 0.000001 -0.000376 0.000021 0.000001 11 H 0.004482 0.000106 0.000038 -0.000011 0.000001 -0.000000 12 H 0.007440 0.006943 0.000280 0.000572 -0.000071 0.000011 13 C 5.852064 0.337731 0.563447 0.095594 -0.019765 0.008421 14 O 0.337731 8.298306 -0.078050 -0.001986 0.000814 -0.001171 15 H 0.563447 -0.078050 0.630612 -0.003580 0.002763 0.001649 16 C 0.095594 -0.001986 -0.003580 6.600129 -0.270276 0.224495 17 C -0.019765 0.000814 0.002763 -0.270276 5.444022 -0.007932 18 C 0.008421 -0.001171 0.001649 0.224495 -0.007932 5.366571 19 H 0.000036 0.000000 -0.000004 0.022327 -0.043492 0.394191 20 H -0.000004 0.000001 -0.000004 -0.012431 -0.059264 0.445176 21 H -0.000202 0.000028 0.000025 -0.014141 -0.051240 0.428949 22 H -0.000217 -0.000001 -0.000052 -0.088681 0.464224 -0.033579 23 H 0.000188 0.000000 -0.000000 -0.018763 0.420975 -0.036887 24 H -0.001365 0.000002 0.000017 0.316256 0.002605 -0.018527 25 H 0.000224 -0.000228 0.002763 0.490611 -0.071512 -0.005331 26 Br 0.000334 -0.000016 -0.000095 -0.053152 -0.033727 -0.003805 27 H -0.004140 0.000021 0.000053 0.018089 0.004653 0.001973 28 H -0.001167 -0.000006 0.000167 -0.080133 -0.006398 -0.001992 19 20 21 22 23 24 1 C 0.000515 -0.007985 0.006152 -0.017711 -0.021521 0.023581 2 O 0.000059 0.000082 -0.000492 0.003653 -0.001191 0.005003 3 C -0.000145 0.000327 0.002271 0.004580 -0.001997 0.013732 4 C 0.000274 0.000560 -0.003984 0.004875 -0.001365 -0.007758 5 C 0.000024 0.000094 -0.000682 0.000864 -0.000303 0.001049 6 C -0.000001 -0.000006 -0.000008 -0.000110 0.000043 -0.000319 7 C -0.000006 -0.000023 0.000082 -0.000267 0.000050 0.001108 8 C -0.000170 -0.000472 0.001604 -0.005696 0.002509 -0.006181 9 H 0.000000 0.000000 -0.000000 0.000002 -0.000001 0.000018 10 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 13 C 0.000036 -0.000004 -0.000202 -0.000217 0.000188 -0.001365 14 O 0.000000 0.000001 0.000028 -0.000001 0.000000 0.000002 15 H -0.000004 -0.000004 0.000025 -0.000052 -0.000000 0.000017 16 C 0.022327 -0.012431 -0.014141 -0.088681 -0.018763 0.316256 17 C -0.043492 -0.059264 -0.051240 0.464224 0.420975 0.002605 18 C 0.394191 0.445176 0.428949 -0.033579 -0.036887 -0.018527 19 H 0.607878 -0.032598 -0.032090 -0.006061 -0.005621 -0.000304 20 H -0.032598 0.590361 -0.037045 0.008352 -0.006583 0.004453 21 H -0.032090 -0.037045 0.582291 -0.006803 0.007567 0.000195 22 H -0.006061 0.008352 -0.006803 0.614905 -0.041686 0.009301 23 H -0.005621 -0.006583 0.007567 -0.041686 0.570990 -0.007739 24 H -0.000304 0.004453 0.000195 0.009301 -0.007739 0.612612 25 H -0.000286 -0.000248 0.004104 -0.007065 0.008151 -0.041674 26 Br -0.000031 0.000601 0.000203 0.001500 0.009596 -0.011053 27 H 0.000008 0.000018 -0.000006 0.000064 0.000195 -0.003450 28 H -0.000026 0.000047 0.000046 0.003673 0.000684 0.006269 25 26 27 28 1 C -0.074265 0.161828 0.373613 0.515942 2 O -0.021840 0.039893 -0.067313 -0.066725 3 C -0.027012 -0.007664 -0.023906 0.001098 4 C 0.011397 0.014239 -0.027061 -0.018843 5 C -0.007700 -0.000716 0.003645 0.001196 6 C 0.001952 0.001623 -0.000870 -0.000671 7 C -0.001706 -0.009825 0.006491 0.007015 8 C 0.031885 -0.004200 0.070616 0.004721 9 H -0.000101 0.001333 -0.000862 -0.000794 10 H 0.000002 -0.000031 0.000122 0.000007 11 H 0.000000 -0.000008 -0.000001 0.000000 12 H -0.000010 0.000015 -0.000012 -0.000002 13 C 0.000224 0.000334 -0.004140 -0.001167 14 O -0.000228 -0.000016 0.000021 -0.000006 15 H 0.002763 -0.000095 0.000053 0.000167 16 C 0.490611 -0.053152 0.018089 -0.080133 17 C -0.071512 -0.033727 0.004653 -0.006398 18 C -0.005331 -0.003805 0.001973 -0.001992 19 H -0.000286 -0.000031 0.000008 -0.000026 20 H -0.000248 0.000601 0.000018 0.000047 21 H 0.004104 0.000203 -0.000006 0.000046 22 H -0.007065 0.001500 0.000064 0.003673 23 H 0.008151 0.009596 0.000195 0.000684 24 H -0.041674 -0.011053 -0.003450 0.006269 25 H 0.583648 0.009963 -0.002365 0.001241 26 Br 0.009963 35.544031 -0.065932 -0.059447 27 H -0.002365 -0.065932 0.561087 -0.013029 28 H 0.001241 -0.059447 -0.013029 0.534604 Mulliken charges: 1 1 C -0.189973 2 O -0.558369 3 C -0.567826 4 C 0.913181 5 C -0.297285 6 C -0.134166 7 C -0.095318 8 C 0.064001 9 H 0.084664 10 H 0.058937 11 H 0.052755 12 H 0.093847 13 C 0.140835 14 O -0.501328 15 H 0.089638 16 C -0.108463 17 C -0.034533 18 C -0.563466 19 H 0.095522 20 H 0.106591 21 H 0.113179 22 H 0.091936 23 H 0.122709 24 H 0.102166 25 H 0.115404 26 Br -0.535457 27 H 0.168297 28 H 0.172522 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150846 2 O -0.558369 3 C -0.567826 4 C 0.913181 5 C -0.203437 6 C -0.081411 7 C -0.036381 8 C 0.148665 13 C 0.230473 14 O -0.501328 16 C 0.109106 17 C 0.180113 18 C -0.248174 26 Br -0.535457 Electronic spatial extent (au): = 5463.7072 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9048 Y= -0.4110 Z= -0.2159 Tot= 1.0170 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.3888 YY= -120.4693 ZZ= -106.0640 XY= 22.8898 XZ= 1.5624 YZ= 0.5440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0814 YY= 8.8381 ZZ= 23.2433 XY= 22.8898 XZ= 1.5624 YZ= 0.5440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.3645 YYY= -65.9125 ZZZ= 0.5388 XYY= 57.9157 XXY= -32.5399 XXZ= 4.3589 XZZ= 36.5335 YZZ= -4.0395 YYZ= 6.3378 XYZ= -6.8602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5632.5615 YYYY= -2152.8445 ZZZZ= -274.5563 XXXY= 197.8490 XXXZ= 15.4337 YYYX= -12.5648 YYYZ= 27.5718 ZZZX= -15.3544 ZZZY= 0.7766 XXYY= -1420.4078 XXZZ= -878.4851 YYZZ= -391.5401 XXYZ= 33.4915 YYXZ= -0.1710 ZZXY= -59.1716 N-N= 1.127189231176D+03 E-N=-9.774675776208D+03 KE= 3.147356554296D+03 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 0.002407946 -0.004027504 -0.011215102 2 8 0.000775684 -0.002240320 0.027658528 3 6 -0.000154916 0.001764520 0.000891352 4 6 0.000628415 0.001032332 -0.000601894 5 6 -0.000047209 -0.000135882 0.000081864 6 6 -0.000235467 -0.000170981 0.000093245 7 6 -0.000096029 0.000293505 -0.000348442 8 6 0.000161144 -0.000747296 0.000454313 9 1 -0.000199601 -0.000122601 -0.000308776 10 1 -0.000014452 -0.000094596 0.000025515 11 1 -0.000003225 -0.000036924 0.000012799 12 1 0.000034648 -0.000024932 0.000029687 13 6 0.000085069 -0.000211438 0.000358137 14 8 -0.000017645 0.000923758 -0.000781009 15 1 -0.001529983 -0.001387068 0.000036232 16 6 -0.003134994 -0.000361577 0.000020293 17 6 0.000557349 -0.001666956 -0.000613204 18 6 -0.000017252 0.000845445 0.000218405 19 1 0.000035397 -0.000176764 0.000003387 20 1 -0.000060740 -0.000109676 -0.000119536 21 1 -0.000001212 -0.000006577 0.000089711 22 1 0.001233842 0.000125028 0.001416925 23 1 0.000149587 0.000554390 -0.000469200 24 1 0.000220139 0.000344585 0.000597770 25 1 -0.000202217 -0.000560627 0.000182585 26 35 0.001210656 0.004705919 -0.017032416 27 1 -0.000675464 0.000560075 -0.001048059 28 1 -0.001109471 0.000932161 0.000366890 ------------------------------------------------------------------- Cartesian Forces: Max 0.027658528 RMS 0.003885955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021231023 RMS 0.002568631 Search for a saddle point. Step number 1 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00336 0.00349 0.00647 0.00742 0.01374 Eigenvalues --- 0.01374 0.01631 0.01666 0.01701 0.01977 Eigenvalues --- 0.02048 0.02128 0.02160 0.02192 0.02214 Eigenvalues --- 0.02274 0.03163 0.03172 0.03545 0.03807 Eigenvalues --- 0.04456 0.04827 0.05440 0.05497 0.06245 Eigenvalues --- 0.07305 0.07926 0.08141 0.08264 0.11904 Eigenvalues --- 0.12043 0.12156 0.15462 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18429 0.20349 0.21899 0.21971 Eigenvalues --- 0.21999 0.22000 0.22468 0.23077 0.24454 Eigenvalues --- 0.24991 0.24999 0.29193 0.29281 0.31452 Eigenvalues --- 0.33449 0.34277 0.34331 0.34348 0.34354 Eigenvalues --- 0.34437 0.34579 0.34585 0.34611 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36977 0.37670 Eigenvalues --- 0.37720 0.38917 0.42798 0.44027 0.47708 Eigenvalues --- 0.48914 0.70610 0.91830 Eigenvectors required to have negative eigenvalues: D50 D48 D49 D56 D53 1 0.33333 0.33333 0.33333 0.33333 0.33333 D54 D55 D51 D52 D57 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=3.386912470D-03 Lambda=-1.09396003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.08927829 RMS(Int)= 0.00242125 Iteration 2 RMS(Cart)= 0.00471782 RMS(Int)= 0.00016927 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00016914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 0.02123 0.00000 0.21455 0.21463 3.99408 R2 2.85158 0.00124 0.00000 0.00336 0.00336 2.85494 R3 4.34637 0.01771 0.00000 0.18634 0.18634 4.53271 R4 2.02582 -0.00068 0.00000 -0.00157 -0.00157 2.02424 R5 2.01767 -0.00110 0.00000 0.00035 0.00069 2.01836 R6 2.43415 -0.00123 0.00000 -0.00152 -0.00152 2.43264 R7 3.99249 0.00733 0.00000 0.07367 0.07342 4.06590 R8 2.72793 -0.00098 0.00000 -0.00221 -0.00221 2.72571 R9 2.71204 -0.00073 0.00000 -0.00161 -0.00161 2.71042 R10 2.65395 -0.00010 0.00000 -0.00020 -0.00020 2.65375 R11 2.74774 0.00136 0.00000 0.00310 0.00310 2.75084 R12 2.60700 -0.00011 0.00000 -0.00014 -0.00014 2.60686 R13 2.05037 0.00004 0.00000 0.00011 0.00011 2.05048 R14 2.65798 0.00020 0.00000 0.00045 0.00045 2.65843 R15 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R16 2.60293 -0.00028 0.00000 -0.00047 -0.00047 2.60246 R17 2.05351 -0.00008 0.00000 -0.00020 -0.00020 2.05331 R18 2.04781 0.00017 0.00000 0.00041 0.00041 2.04822 R19 2.32101 -0.00120 0.00000 -0.00114 -0.00114 2.31987 R20 2.08270 0.00116 0.00000 0.00297 0.00297 2.08566 R21 2.89602 -0.00193 0.00000 -0.00564 -0.00564 2.89038 R22 2.06599 -0.00046 0.00000 -0.00115 -0.00115 2.06484 R23 2.06363 0.00038 0.00000 0.00094 0.00094 2.06458 R24 2.89420 -0.00052 0.00000 -0.00152 -0.00152 2.89268 R25 2.06865 0.00035 0.00000 0.00087 0.00087 2.06952 R26 2.06354 0.00064 0.00000 0.00158 0.00158 2.06512 R27 2.06737 -0.00003 0.00000 -0.00006 -0.00006 2.06731 R28 2.06775 0.00011 0.00000 0.00027 0.00027 2.06802 R29 2.06748 0.00008 0.00000 0.00020 0.00020 2.06768 A1 1.66124 0.00185 0.00000 -0.00114 -0.00197 1.65926 A2 2.85745 -0.00184 0.00000 -0.00706 -0.00764 2.84981 A3 1.47475 0.00128 0.00000 0.02225 0.02281 1.49756 A4 1.76282 -0.00015 0.00000 0.00455 0.00394 1.76676 A5 2.07615 0.00104 0.00000 0.00508 0.00479 2.08094 A6 2.11750 -0.00031 0.00000 -0.00636 -0.00650 2.11100 A7 1.55638 -0.00115 0.00000 0.00424 0.00480 1.56117 A8 1.55558 0.00360 0.00000 0.02948 0.02953 1.58511 A9 2.07391 -0.00120 0.00000 -0.00611 -0.00652 2.06740 A10 2.09623 0.00263 0.00000 0.01515 0.01552 2.11175 A11 2.35824 0.00087 0.00000 -0.00855 -0.00842 2.34982 A12 2.14153 -0.00122 0.00000 -0.00405 -0.00405 2.13748 A13 2.12132 0.00072 0.00000 0.00254 0.00255 2.12387 A14 2.02032 0.00050 0.00000 0.00152 0.00152 2.02183 A15 2.10571 -0.00014 0.00000 -0.00054 -0.00054 2.10516 A16 2.08487 0.00067 0.00000 0.00232 0.00232 2.08719 A17 2.09231 -0.00053 0.00000 -0.00173 -0.00173 2.09058 A18 2.12609 -0.00011 0.00000 -0.00032 -0.00032 2.12577 A19 2.04485 0.00008 0.00000 0.00031 0.00031 2.04516 A20 2.11223 0.00003 0.00000 0.00002 0.00002 2.11225 A21 2.06783 0.00005 0.00000 0.00045 0.00045 2.06828 A22 2.11185 -0.00006 0.00000 -0.00040 -0.00040 2.11144 A23 2.10343 0.00001 0.00000 -0.00002 -0.00002 2.10341 A24 2.12069 -0.00027 0.00000 -0.00085 -0.00086 2.11983 A25 2.08429 0.00009 0.00000 0.00020 0.00020 2.08448 A26 2.07815 0.00018 0.00000 0.00066 0.00066 2.07882 A27 2.12549 -0.00003 0.00000 -0.00016 -0.00016 2.12533 A28 2.06076 -0.00026 0.00000 -0.00136 -0.00135 2.05941 A29 2.09672 0.00030 0.00000 0.00154 0.00154 2.09826 A30 2.19960 -0.00135 0.00000 -0.00516 -0.00518 2.19442 A31 1.98155 0.00241 0.00000 0.01159 0.01158 1.99313 A32 2.10199 -0.00105 0.00000 -0.00633 -0.00635 2.09564 A33 1.99859 -0.00052 0.00000 -0.00176 -0.00177 1.99682 A34 1.90423 -0.00036 0.00000 -0.00136 -0.00137 1.90287 A35 1.86776 0.00071 0.00000 0.00280 0.00279 1.87055 A36 1.90637 0.00090 0.00000 0.00720 0.00720 1.91357 A37 1.90761 -0.00054 0.00000 -0.00567 -0.00567 1.90194 A38 1.87526 -0.00019 0.00000 -0.00136 -0.00135 1.87390 A39 1.95964 0.00102 0.00000 0.00317 0.00316 1.96279 A40 1.92005 -0.00161 0.00000 -0.01456 -0.01456 1.90549 A41 1.89937 -0.00014 0.00000 0.00164 0.00162 1.90099 A42 1.91042 0.00031 0.00000 0.00094 0.00092 1.91135 A43 1.91131 -0.00011 0.00000 0.00456 0.00454 1.91585 A44 1.86036 0.00050 0.00000 0.00440 0.00438 1.86474 A45 1.94322 0.00023 0.00000 0.00119 0.00119 1.94440 A46 1.93640 0.00011 0.00000 0.00059 0.00059 1.93699 A47 1.94459 -0.00010 0.00000 -0.00054 -0.00054 1.94405 A48 1.87911 -0.00018 0.00000 -0.00089 -0.00089 1.87822 A49 1.88066 -0.00008 0.00000 -0.00048 -0.00048 1.88018 A50 1.87687 0.00000 0.00000 0.00005 0.00005 1.87692 D1 1.91432 0.00215 0.00000 0.04095 0.04078 1.95510 D2 -1.33600 -0.00200 0.00000 -0.07582 -0.07538 -1.41137 D3 -0.15669 0.00115 0.00000 0.03464 0.03460 -0.12209 D4 1.78102 -0.00291 0.00000 -0.04719 -0.04739 1.73362 D5 -2.35980 -0.00237 0.00000 -0.04008 -0.04029 -2.40009 D6 -0.33589 -0.00240 0.00000 -0.04088 -0.04108 -0.37697 D7 -1.32958 -0.00154 0.00000 -0.01325 -0.01294 -1.34253 D8 0.81279 -0.00100 0.00000 -0.00614 -0.00583 0.80695 D9 2.83670 -0.00103 0.00000 -0.00694 -0.00663 2.83007 D10 -2.99129 -0.00037 0.00000 -0.02206 -0.02204 -3.01332 D11 -0.84892 0.00017 0.00000 -0.01495 -0.01493 -0.86385 D12 1.17500 0.00014 0.00000 -0.01575 -0.01573 1.15927 D13 0.34155 0.00261 0.00000 0.02333 0.02320 0.36475 D14 2.48392 0.00314 0.00000 0.03044 0.03031 2.51423 D15 -1.77535 0.00312 0.00000 0.02964 0.02951 -1.74584 D16 -2.28249 -0.00054 0.00000 -0.00596 -0.00640 -2.28889 D17 0.86644 -0.00063 0.00000 -0.00818 -0.00863 0.85781 D18 -2.86078 0.00021 0.00000 -0.00045 -0.00000 -2.86078 D19 0.28815 0.00013 0.00000 -0.00267 -0.00223 0.28592 D20 3.13080 0.00010 0.00000 0.00361 0.00362 3.13442 D21 -0.03689 0.00017 0.00000 0.00597 0.00597 -0.03091 D22 -0.01773 0.00018 0.00000 0.00573 0.00573 -0.01200 D23 3.09777 0.00025 0.00000 0.00808 0.00808 3.10585 D24 -3.12625 -0.00006 0.00000 -0.00230 -0.00230 -3.12855 D25 0.03748 -0.00011 0.00000 -0.00348 -0.00348 0.03400 D26 0.02219 -0.00014 0.00000 -0.00436 -0.00436 0.01783 D27 -3.09727 -0.00018 0.00000 -0.00554 -0.00554 -3.10281 D28 0.00064 -0.00011 0.00000 -0.00317 -0.00317 -0.00253 D29 3.13812 -0.00003 0.00000 -0.00093 -0.00093 3.13719 D30 -3.11475 -0.00019 0.00000 -0.00559 -0.00559 -3.12034 D31 0.02273 -0.00011 0.00000 -0.00335 -0.00335 0.01938 D32 3.11520 0.00004 0.00000 0.00140 0.00140 3.11661 D33 -0.03724 0.00034 0.00000 0.01233 0.01233 -0.02491 D34 -0.05228 0.00011 0.00000 0.00375 0.00376 -0.04853 D35 3.07846 0.00041 0.00000 0.01468 0.01468 3.09315 D36 0.01295 -0.00004 0.00000 -0.00111 -0.00111 0.01184 D37 -3.14153 0.00006 0.00000 0.00156 0.00155 -3.13998 D38 -3.12437 -0.00012 0.00000 -0.00344 -0.00344 -3.12781 D39 0.00433 -0.00003 0.00000 -0.00077 -0.00077 0.00356 D40 -0.00860 0.00009 0.00000 0.00256 0.00256 -0.00604 D41 3.12117 0.00010 0.00000 0.00290 0.00289 3.12407 D42 -3.13737 -0.00000 0.00000 -0.00009 -0.00009 -3.13745 D43 -0.00759 0.00001 0.00000 0.00025 0.00025 -0.00735 D44 -0.00959 0.00001 0.00000 0.00033 0.00032 -0.00927 D45 3.10942 0.00005 0.00000 0.00149 0.00149 3.11091 D46 -3.13941 -0.00000 0.00000 -0.00000 -0.00001 -3.13941 D47 -0.02040 0.00004 0.00000 0.00116 0.00116 -0.01923 D48 -3.11127 -0.00005 0.00000 0.11612 0.11612 -2.99516 D49 -0.97911 -0.00010 0.00000 0.10913 0.10913 -0.86998 D50 1.05310 -0.00048 0.00000 0.10719 0.10718 1.16029 D51 1.03070 0.00010 0.00000 0.11364 0.11364 1.14434 D52 -3.12032 0.00005 0.00000 0.10665 0.10665 -3.01367 D53 -1.08811 -0.00033 0.00000 0.10471 0.10471 -0.98340 D54 -1.01642 0.00012 0.00000 0.11441 0.11441 -0.90200 D55 1.11575 0.00008 0.00000 0.10742 0.10743 1.22318 D56 -3.13523 -0.00031 0.00000 0.10548 0.10548 -3.02974 D57 -3.13011 -0.00054 0.00000 -0.00858 -0.00859 -3.13870 D58 -1.03758 -0.00054 0.00000 -0.00851 -0.00852 -1.04610 D59 1.05303 -0.00053 0.00000 -0.00841 -0.00842 1.04461 D60 1.01545 0.00060 0.00000 0.00718 0.00718 1.02263 D61 3.10798 0.00061 0.00000 0.00725 0.00725 3.11523 D62 -1.08459 0.00061 0.00000 0.00735 0.00735 -1.07724 D63 -1.01815 -0.00012 0.00000 -0.00126 -0.00126 -1.01942 D64 1.07438 -0.00011 0.00000 -0.00120 -0.00120 1.07318 D65 -3.11819 -0.00011 0.00000 -0.00110 -0.00109 -3.11928 Item Value Threshold Converged? Maximum Force 0.021231 0.000450 NO RMS Force 0.002569 0.000300 NO Maximum Displacement 0.341619 0.001800 NO RMS Displacement 0.090272 0.001200 NO Predicted change in Energy=-5.703796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025166 -0.016228 -0.100680 2 8 0 0.027169 -0.044709 2.012704 3 6 0 1.130759 -0.019417 2.674956 4 6 0 1.411534 -0.942133 3.747447 5 6 0 2.632592 -0.885121 4.438706 6 6 0 3.603929 0.042188 4.123111 7 6 0 3.345742 0.958997 3.087815 8 6 0 2.158293 0.940002 2.390553 9 1 0 1.968833 1.673808 1.615690 10 1 0 4.093664 1.706441 2.837684 11 1 0 4.542326 0.073331 4.664492 12 1 0 2.783481 -1.602981 5.238256 13 6 0 0.406557 -1.921493 4.134589 14 8 0 0.534591 -2.772303 5.010250 15 1 0 -0.535064 -1.853658 3.562862 16 6 0 -0.495633 -1.426227 -0.252677 17 6 0 -1.996337 -1.518933 -0.533276 18 6 0 -2.514186 -2.958272 -0.475837 19 1 0 -3.587598 -3.004920 -0.681712 20 1 0 -2.007650 -3.586737 -1.214788 21 1 0 -2.344081 -3.404506 0.508612 22 1 0 -2.537141 -0.906257 0.195760 23 1 0 -2.199625 -1.091999 -1.518490 24 1 0 0.058719 -1.926672 -1.050279 25 1 0 -0.275094 -1.953712 0.678310 26 35 0 0.111351 0.698975 -2.388553 27 1 0 1.081055 0.145636 -0.021110 28 1 0 -0.632859 0.789202 0.142340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.113577 0.000000 3 C 2.987725 1.287295 0.000000 4 C 4.193734 2.393986 1.442386 0.000000 5 C 5.306569 3.657869 2.473006 1.404305 0.000000 6 C 5.536368 4.153863 2.866621 2.432407 1.379492 7 C 4.705719 3.629906 2.456399 2.791160 2.394632 8 C 3.416263 2.377838 1.434293 2.437467 2.784056 9 H 3.095157 2.623163 2.165970 3.420252 3.867573 10 H 5.306058 4.503720 3.432764 3.877684 3.378491 11 H 6.566553 5.237609 3.950398 3.416723 2.148649 12 H 6.215329 4.519917 3.436520 2.131072 1.085067 13 C 4.659721 2.858085 2.504574 1.455680 2.474224 14 O 5.828985 4.084425 3.658879 2.390235 2.879189 15 H 4.136610 2.447732 2.632068 2.157358 3.426253 16 C 1.510771 2.704416 3.632534 4.457872 5.664597 17 C 2.555726 3.570705 4.724408 5.501897 6.822705 18 C 3.904442 4.597845 5.643580 6.108374 7.412154 19 H 4.724609 5.393447 6.514855 6.990269 8.330846 20 H 4.257006 5.206069 6.140479 6.580921 7.796959 21 H 4.179114 4.378739 5.312851 5.536965 6.823505 22 H 2.728633 3.258717 4.515129 5.311102 6.687987 23 H 2.849063 4.304041 5.461399 6.386942 7.673416 24 H 2.133696 3.595087 4.320216 5.081103 6.151310 25 H 2.109697 2.348673 3.115207 3.645217 4.872074 26 Br 2.398605 4.464439 5.214825 6.483380 7.448321 27 H 1.071183 2.298544 2.701570 3.936303 4.833186 28 H 1.068070 2.151583 3.190355 4.491533 5.650248 6 7 8 9 10 6 C 0.000000 7 C 1.406782 0.000000 8 C 2.428516 1.377160 0.000000 9 H 3.409235 2.138688 1.083873 0.000000 10 H 2.159144 1.086566 2.129088 2.451375 0.000000 11 H 1.083814 2.168439 3.406689 4.298789 2.491099 12 H 2.150178 3.391794 3.868725 4.952170 4.293204 13 C 3.752248 4.246383 3.781322 4.659587 5.332788 14 O 4.257841 5.051825 4.824980 5.774773 6.119330 15 H 4.586869 4.816363 4.053766 4.743838 5.884327 16 C 6.173343 5.621774 4.430466 4.378882 6.358112 17 C 7.448625 6.913049 5.644120 5.525779 7.671670 18 C 8.220974 7.898315 6.726425 6.777029 8.740861 19 H 9.170019 8.831375 7.616855 7.618562 9.673926 20 H 8.552898 8.236194 7.130563 7.176166 9.036940 21 H 7.766796 7.620140 6.533592 6.753971 8.543472 22 H 7.350943 6.815531 5.502080 5.383004 7.600889 23 H 8.172838 7.495047 6.196862 5.903289 8.149418 24 H 6.573347 6.021249 4.946247 4.870255 6.678065 25 H 5.558515 5.234505 4.150509 4.367241 6.094724 26 Br 7.418304 6.365493 5.204606 4.520454 6.647357 27 H 4.852851 3.931384 2.758184 2.408853 4.436736 28 H 5.861309 4.953173 3.587163 3.118027 5.517810 11 12 13 14 15 11 H 0.000000 12 H 2.496551 0.000000 13 C 4.622197 2.639942 0.000000 14 O 4.927385 2.544957 1.227621 0.000000 15 H 5.541368 3.725925 1.103686 2.020644 0.000000 16 C 7.197795 6.397982 4.506366 5.529166 3.839608 17 C 8.503306 7.494284 5.265445 6.221512 4.361847 18 C 9.241643 7.909042 5.555329 6.279075 4.631219 19 H 10.205547 8.809205 6.350106 7.031712 5.353483 20 H 9.532272 8.278405 6.100596 6.773285 5.291315 21 H 8.762950 7.204645 4.786757 5.380630 3.873773 22 H 8.428998 7.363504 5.020999 6.008076 4.030292 23 H 9.221777 8.411068 6.279932 7.274875 5.401021 24 H 7.534013 6.861106 5.196526 6.137716 4.651772 25 H 6.573133 5.501908 3.523003 4.482342 2.897971 26 Br 8.352869 8.402826 7.036006 8.183593 6.507928 27 H 5.825847 5.798003 4.690181 5.841881 4.410654 28 H 6.909767 6.585004 4.936224 6.143600 4.323685 16 17 18 19 20 16 C 0.000000 17 C 1.529524 0.000000 18 C 2.543918 1.530739 0.000000 19 H 3.498083 2.182269 1.093971 0.000000 20 H 2.807072 2.177245 1.094347 1.766046 0.000000 21 H 2.812456 2.182164 1.094167 1.767166 1.765362 22 H 2.153884 1.095141 2.159245 2.505555 3.074895 23 H 2.148855 1.092816 2.160798 2.507176 2.520477 24 H 1.092667 2.157962 2.830905 3.820221 2.655703 25 H 1.092526 2.149337 2.711961 3.731941 3.041766 26 Br 3.073578 3.578201 4.891562 5.505848 4.922927 27 H 2.238375 3.536021 4.771454 5.670865 4.989546 28 H 2.254550 2.764601 4.238525 4.879027 4.783376 21 22 23 24 25 21 H 0.000000 22 H 2.525153 0.000000 23 H 3.078587 1.757007 0.000000 24 H 3.222977 3.054889 2.452757 0.000000 25 H 2.532649 2.539069 3.045045 1.760733 0.000000 26 Br 5.591178 4.033603 3.050444 2.947502 4.073295 27 H 4.961418 3.774235 3.812709 2.529589 2.595301 28 H 4.544186 2.550240 2.958383 3.045750 2.817595 26 27 28 26 Br 0.000000 27 H 2.617498 0.000000 28 H 2.639585 1.838041 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.215316 -0.200810 0.236037 2 8 0 -0.723200 0.237800 0.955054 3 6 0 -1.754552 -0.386720 0.504037 4 6 0 -2.944952 0.299709 0.065584 5 6 0 -4.044969 -0.420324 -0.427962 6 6 0 -4.032378 -1.796952 -0.515898 7 6 0 -2.885424 -2.486867 -0.082827 8 6 0 -1.788831 -1.817741 0.413485 9 1 0 -0.926714 -2.370761 0.768032 10 1 0 -2.865593 -3.572227 -0.130003 11 1 0 -4.888407 -2.339212 -0.900375 12 1 0 -4.913007 0.151958 -0.738403 13 6 0 -3.015624 1.750334 0.164053 14 8 0 -3.958850 2.448282 -0.196843 15 1 0 -2.119865 2.217793 0.608149 16 6 0 1.403926 1.127675 -0.458214 17 6 0 2.232565 2.141781 0.331968 18 6 0 2.225136 3.530896 -0.311046 19 1 0 2.824697 4.241141 0.265887 20 1 0 2.637277 3.495911 -1.324214 21 1 0 1.209750 3.932378 -0.381790 22 1 0 1.841078 2.209024 1.352532 23 1 0 3.259429 1.776164 0.410202 24 1 0 1.865062 0.957333 -1.434051 25 1 0 0.409145 1.543050 -0.635663 26 35 0 3.353618 -1.225151 -0.126866 27 1 0 0.750627 -1.006981 -0.294610 28 1 0 1.335027 -0.289809 1.293639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6702722 0.2264642 0.1743711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1109.9946523897 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.60D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000196 0.000712 -0.010653 Ang= -1.22 deg. 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. SCF Done: E(RB3LYP) = -3152.43032319 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0016 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 -0.001548292 -0.006441696 -0.013054523 2 8 0.001979831 -0.002246641 0.014920355 3 6 -0.001991172 0.000745481 -0.001364620 4 6 -0.000312767 0.000363844 0.000547641 5 6 0.000069092 -0.000197764 0.000127370 6 6 0.000052193 -0.000335700 0.000331744 7 6 -0.000454974 0.000405985 -0.000428776 8 6 0.000852858 -0.000030858 0.000559967 9 1 -0.000261726 -0.000288002 -0.000474333 10 1 0.000073332 -0.000053029 -0.000021596 11 1 0.000017566 -0.000021759 0.000013176 12 1 0.000048993 0.000008842 -0.000006527 13 6 0.000625696 -0.000245271 -0.000900439 14 8 -0.000172162 0.000090033 0.000444882 15 1 -0.000219345 -0.000218819 0.000168436 16 6 -0.000518626 0.003793810 -0.000388118 17 6 -0.000688550 -0.000318244 0.000017747 18 6 0.000159169 0.000387532 -0.000221635 19 1 0.000140063 -0.000005881 -0.000100545 20 1 -0.000050361 -0.000258145 -0.000071837 21 1 0.000000408 0.000190046 -0.000092259 22 1 0.000417927 -0.000368085 0.000465890 23 1 -0.000131979 0.000682397 0.000212306 24 1 0.000725720 -0.000093151 0.000578274 25 1 0.001033847 0.000904404 0.001258002 26 35 -0.000053706 0.000638644 -0.000993961 27 1 0.001168319 0.000864567 0.000395179 28 1 -0.000961356 0.002047459 -0.001921802 ------------------------------------------------------------------- Cartesian Forces: Max 0.014920355 RMS 0.002416061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009521984 RMS 0.001093790 Search for a saddle point. Step number 2 out of a maximum of 154 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 --- 0.00212 0.00351 0.00652 0.00764 0.01372 Eigenvalues --- 0.01384 0.01628 0.01664 0.01760 0.01977 Eigenvalues --- 0.02048 0.02128 0.02160 0.02192 0.02214 Eigenvalues --- 0.02274 0.03156 0.03170 0.03545 0.03786 Eigenvalues --- 0.04456 0.04828 0.05440 0.05497 0.05577 Eigenvalues --- 0.07387 0.07805 0.08218 0.08267 0.11889 Eigenvalues --- 0.12048 0.12155 0.15445 0.15993 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.18427 0.20298 0.21897 0.21970 Eigenvalues --- 0.21999 0.22001 0.22468 0.22832 0.24454 Eigenvalues --- 0.24990 0.25000 0.29195 0.29281 0.31385 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34539 0.34577 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36972 0.37670 Eigenvalues --- 0.37721 0.38917 0.42797 0.44027 0.47708 Eigenvalues --- 0.48914 0.70595 0.91830 Eigenvectors required to have negative eigenvalues: D49 D48 D50 D52 D51 1 0.33169 0.32872 0.32846 0.32744 0.32447 D53 D55 D54 D56 R7 1 0.32421 0.31284 0.30987 0.30961 0.11997 RFO step: Lambda0=2.353643097D-03 Lambda=-2.48079054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05592753 RMS(Int)= 0.00176112 Iteration 2 RMS(Cart)= 0.00242541 RMS(Int)= 0.00009380 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00009378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99408 0.00952 0.00000 0.13280 0.13270 4.12678 R2 2.85494 -0.00513 0.00000 -0.01488 -0.01488 2.84007 R3 4.53271 0.00114 0.00000 0.02958 0.02958 4.56228 R4 2.02424 0.00131 0.00000 0.00322 0.00322 2.02747 R5 2.01836 0.00026 0.00000 0.00311 0.00310 2.02146 R6 2.43264 -0.00194 0.00000 -0.00258 -0.00258 2.43006 R7 4.06590 0.00506 0.00000 0.06378 0.06388 4.12978 R8 2.72571 0.00043 0.00000 0.00096 0.00096 2.72667 R9 2.71042 0.00002 0.00000 -0.00001 -0.00002 2.71040 R10 2.65375 0.00013 0.00000 0.00028 0.00028 2.65403 R11 2.75084 0.00001 0.00000 0.00011 0.00011 2.75095 R12 2.60686 -0.00003 0.00000 -0.00005 -0.00005 2.60681 R13 2.05048 -0.00000 0.00000 -0.00001 -0.00001 2.05047 R14 2.65843 0.00050 0.00000 0.00103 0.00103 2.65947 R15 2.04811 0.00002 0.00000 0.00006 0.00006 2.04817 R16 2.60246 -0.00029 0.00000 -0.00058 -0.00058 2.60188 R17 2.05331 0.00002 0.00000 0.00004 0.00004 2.05336 R18 2.04822 0.00019 0.00000 0.00050 0.00050 2.04872 R19 2.31987 0.00024 0.00000 0.00022 0.00022 2.32009 R20 2.08566 0.00009 0.00000 0.00031 0.00031 2.08598 R21 2.89038 0.00009 0.00000 0.00013 0.00013 2.89051 R22 2.06484 -0.00001 0.00000 -0.00006 -0.00006 2.06478 R23 2.06458 0.00084 0.00000 0.00226 0.00226 2.06684 R24 2.89268 -0.00040 0.00000 -0.00129 -0.00129 2.89139 R25 2.06952 -0.00010 0.00000 -0.00025 -0.00025 2.06926 R26 2.06512 0.00010 0.00000 0.00030 0.00030 2.06543 R27 2.06731 -0.00012 0.00000 -0.00032 -0.00032 2.06699 R28 2.06802 0.00017 0.00000 0.00047 0.00047 2.06849 R29 2.06768 -0.00016 0.00000 -0.00043 -0.00043 2.06725 A1 1.65926 -0.00015 0.00000 -0.00843 -0.00892 1.65034 A2 2.84981 -0.00093 0.00000 -0.00426 -0.00487 2.84493 A3 1.49756 0.00052 0.00000 0.01376 0.01408 1.51164 A4 1.76676 0.00096 0.00000 0.00589 0.00537 1.77213 A5 2.08094 0.00062 0.00000 0.00480 0.00473 2.08567 A6 2.11100 0.00005 0.00000 -0.00373 -0.00381 2.10719 A7 1.56117 -0.00050 0.00000 0.01215 0.01242 1.57360 A8 1.58511 0.00068 0.00000 0.00330 0.00352 1.58863 A9 2.06740 -0.00097 0.00000 -0.00614 -0.00626 2.06114 A10 2.11175 0.00061 0.00000 0.00518 0.00521 2.11696 A11 2.34982 -0.00020 0.00000 -0.00656 -0.00658 2.34324 A12 2.13748 0.00017 0.00000 0.00052 0.00052 2.13800 A13 2.12387 -0.00006 0.00000 -0.00011 -0.00011 2.12375 A14 2.02183 -0.00011 0.00000 -0.00040 -0.00041 2.02142 A15 2.10516 0.00001 0.00000 0.00011 0.00010 2.10527 A16 2.08719 0.00040 0.00000 0.00152 0.00152 2.08872 A17 2.09058 -0.00041 0.00000 -0.00154 -0.00154 2.08904 A18 2.12577 -0.00004 0.00000 -0.00008 -0.00008 2.12569 A19 2.04516 0.00007 0.00000 0.00032 0.00031 2.04547 A20 2.11225 -0.00003 0.00000 -0.00023 -0.00023 2.11202 A21 2.06828 0.00001 0.00000 0.00008 0.00007 2.06836 A22 2.11144 -0.00002 0.00000 -0.00014 -0.00014 2.11130 A23 2.10341 0.00002 0.00000 0.00010 0.00010 2.10351 A24 2.11983 -0.00004 0.00000 -0.00026 -0.00026 2.11957 A25 2.08448 -0.00003 0.00000 -0.00014 -0.00014 2.08434 A26 2.07882 0.00007 0.00000 0.00043 0.00043 2.07925 A27 2.12533 0.00018 0.00000 0.00065 0.00065 2.12598 A28 2.05941 -0.00053 0.00000 -0.00282 -0.00282 2.05659 A29 2.09826 0.00035 0.00000 0.00225 0.00225 2.10051 A30 2.19442 -0.00016 0.00000 -0.00084 -0.00086 2.19356 A31 1.99313 0.00043 0.00000 0.00280 0.00277 1.99590 A32 2.09564 -0.00027 0.00000 -0.00196 -0.00199 2.09365 A33 1.99682 -0.00028 0.00000 -0.00125 -0.00125 1.99557 A34 1.90287 -0.00029 0.00000 -0.00214 -0.00215 1.90072 A35 1.87055 -0.00080 0.00000 -0.01058 -0.01059 1.85996 A36 1.91357 0.00069 0.00000 0.00978 0.00977 1.92335 A37 1.90194 0.00067 0.00000 0.00396 0.00393 1.90587 A38 1.87390 -0.00001 0.00000 -0.00015 -0.00021 1.87369 A39 1.96279 0.00024 0.00000 0.00103 0.00103 1.96382 A40 1.90549 -0.00042 0.00000 -0.00578 -0.00578 1.89971 A41 1.90099 -0.00002 0.00000 0.00126 0.00125 1.90224 A42 1.91135 0.00013 0.00000 0.00020 0.00020 1.91155 A43 1.91585 -0.00000 0.00000 0.00265 0.00265 1.91849 A44 1.86474 0.00005 0.00000 0.00058 0.00058 1.86532 A45 1.94440 -0.00003 0.00000 -0.00025 -0.00025 1.94415 A46 1.93699 0.00033 0.00000 0.00205 0.00205 1.93904 A47 1.94405 -0.00023 0.00000 -0.00134 -0.00134 1.94270 A48 1.87822 -0.00016 0.00000 -0.00088 -0.00088 1.87734 A49 1.88018 0.00011 0.00000 0.00031 0.00031 1.88049 A50 1.87692 -0.00002 0.00000 0.00010 0.00010 1.87702 D1 1.95510 0.00089 0.00000 0.01784 0.01770 1.97280 D2 -1.41137 -0.00072 0.00000 -0.08461 -0.08444 -1.49581 D3 -0.12209 0.00023 0.00000 0.01189 0.01185 -0.11024 D4 1.73362 -0.00105 0.00000 -0.04180 -0.04188 1.69175 D5 -2.40009 -0.00057 0.00000 -0.03155 -0.03164 -2.43172 D6 -0.37697 -0.00116 0.00000 -0.03847 -0.03855 -0.41552 D7 -1.34253 -0.00037 0.00000 -0.01144 -0.01133 -1.35386 D8 0.80695 0.00011 0.00000 -0.00119 -0.00110 0.80585 D9 2.83007 -0.00048 0.00000 -0.00811 -0.00801 2.82205 D10 -3.01332 -0.00050 0.00000 -0.03037 -0.03037 -3.04369 D11 -0.86385 -0.00001 0.00000 -0.02011 -0.02013 -0.88398 D12 1.15927 -0.00060 0.00000 -0.02704 -0.02705 1.13222 D13 0.36475 0.00106 0.00000 -0.00482 -0.00482 0.35994 D14 2.51423 0.00154 0.00000 0.00544 0.00542 2.51965 D15 -1.74584 0.00095 0.00000 -0.00148 -0.00149 -1.74733 D16 -2.28889 -0.00062 0.00000 -0.01332 -0.01334 -2.30223 D17 0.85781 -0.00061 0.00000 -0.01320 -0.01321 0.84460 D18 -2.86078 -0.00003 0.00000 -0.00425 -0.00423 -2.86502 D19 0.28592 -0.00002 0.00000 -0.00412 -0.00411 0.28181 D20 3.13442 0.00012 0.00000 0.00664 0.00664 3.14106 D21 -0.03091 0.00021 0.00000 0.01119 0.01120 -0.01972 D22 -0.01200 0.00011 0.00000 0.00652 0.00652 -0.00548 D23 3.10585 0.00020 0.00000 0.01107 0.01107 3.11692 D24 -3.12855 -0.00011 0.00000 -0.00579 -0.00579 -3.13434 D25 0.03400 -0.00025 0.00000 -0.01053 -0.01052 0.02348 D26 0.01783 -0.00010 0.00000 -0.00567 -0.00567 0.01216 D27 -3.10281 -0.00023 0.00000 -0.01041 -0.01040 -3.11321 D28 -0.00253 -0.00004 0.00000 -0.00296 -0.00296 -0.00549 D29 3.13719 0.00001 0.00000 -0.00024 -0.00025 3.13694 D30 -3.12034 -0.00015 0.00000 -0.00756 -0.00756 -3.12789 D31 0.01938 -0.00009 0.00000 -0.00485 -0.00484 0.01454 D32 3.11661 0.00035 0.00000 0.01604 0.01604 3.13265 D33 -0.02491 -0.00010 0.00000 0.00244 0.00244 -0.02246 D34 -0.04853 0.00044 0.00000 0.02058 0.02058 -0.02795 D35 3.09315 -0.00000 0.00000 0.00698 0.00698 3.10012 D36 0.01184 -0.00004 0.00000 -0.00184 -0.00184 0.01001 D37 -3.13998 0.00004 0.00000 0.00207 0.00207 -3.13791 D38 -3.12781 -0.00009 0.00000 -0.00465 -0.00465 -3.13246 D39 0.00356 -0.00001 0.00000 -0.00075 -0.00075 0.00281 D40 -0.00604 0.00005 0.00000 0.00277 0.00277 -0.00327 D41 3.12407 0.00012 0.00000 0.00554 0.00554 3.12961 D42 -3.13745 -0.00003 0.00000 -0.00111 -0.00111 -3.13857 D43 -0.00735 0.00004 0.00000 0.00165 0.00166 -0.00569 D44 -0.00927 0.00002 0.00000 0.00115 0.00115 -0.00812 D45 3.11091 0.00015 0.00000 0.00594 0.00594 3.11685 D46 -3.13941 -0.00005 0.00000 -0.00160 -0.00161 -3.14102 D47 -0.01923 0.00008 0.00000 0.00318 0.00319 -0.01605 D48 -2.99516 -0.00010 0.00000 -0.07219 -0.07218 -3.06734 D49 -0.86998 -0.00006 0.00000 -0.07530 -0.07529 -0.94526 D50 1.16029 -0.00025 0.00000 -0.07711 -0.07710 1.08319 D51 1.14434 -0.00005 0.00000 -0.07602 -0.07601 1.06833 D52 -3.01367 -0.00001 0.00000 -0.07913 -0.07912 -3.09278 D53 -0.98340 -0.00019 0.00000 -0.08094 -0.08093 -1.06434 D54 -0.90200 -0.00082 0.00000 -0.08370 -0.08372 -0.98572 D55 1.22318 -0.00078 0.00000 -0.08681 -0.08682 1.13635 D56 -3.02974 -0.00096 0.00000 -0.08862 -0.08864 -3.11838 D57 -3.13870 -0.00013 0.00000 -0.01271 -0.01271 3.13177 D58 -1.04610 -0.00012 0.00000 -0.01261 -0.01261 -1.05872 D59 1.04461 -0.00008 0.00000 -0.01201 -0.01201 1.03261 D60 1.02263 0.00015 0.00000 -0.00618 -0.00618 1.01645 D61 3.11523 0.00016 0.00000 -0.00609 -0.00609 3.10915 D62 -1.07724 0.00020 0.00000 -0.00548 -0.00548 -1.08272 D63 -1.01942 0.00001 0.00000 -0.00854 -0.00854 -1.02796 D64 1.07318 0.00002 0.00000 -0.00845 -0.00845 1.06474 D65 -3.11928 0.00006 0.00000 -0.00784 -0.00784 -3.12713 Item Value Threshold Converged? Maximum Force 0.009522 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.234108 0.001800 NO RMS Displacement 0.056093 0.001200 NO Predicted change in Energy=-1.083482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036300 -0.039438 -0.155356 2 8 0 0.042254 -0.059796 2.028340 3 6 0 1.142201 -0.025989 2.693617 4 6 0 1.418257 -0.932501 3.781719 5 6 0 2.633819 -0.861008 4.481563 6 6 0 3.605492 0.063143 4.157951 7 6 0 3.354273 0.960665 3.103476 8 6 0 2.172121 0.927571 2.398388 9 1 0 1.987732 1.642245 1.604288 10 1 0 4.104771 1.702123 2.843345 11 1 0 4.540299 0.104282 4.704906 12 1 0 2.781342 -1.566527 5.292638 13 6 0 0.417559 -1.914665 4.173037 14 8 0 0.538969 -2.741381 5.072561 15 1 0 -0.519385 -1.866528 3.591396 16 6 0 -0.499606 -1.437418 -0.286352 17 6 0 -2.012112 -1.515210 -0.500675 18 6 0 -2.527248 -2.955743 -0.524523 19 1 0 -3.610974 -2.989561 -0.668741 20 1 0 -2.067755 -3.525101 -1.338673 21 1 0 -2.299024 -3.475077 0.410845 22 1 0 -2.511868 -0.961074 0.300711 23 1 0 -2.264706 -1.013800 -1.438429 24 1 0 0.023491 -1.942040 -1.102182 25 1 0 -0.240251 -1.958875 0.639418 26 35 0 0.057218 0.687285 -2.457544 27 1 0 1.095984 0.116499 -0.093354 28 1 0 -0.608662 0.770223 0.114367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.183799 0.000000 3 C 3.056116 1.285932 0.000000 4 C 4.267074 2.393603 1.442892 0.000000 5 C 5.378020 3.657383 2.473647 1.404451 0.000000 6 C 5.599488 4.152954 2.867058 2.432459 1.379467 7 C 4.757009 3.628599 2.456569 2.791460 2.395135 8 C 3.466763 2.376587 1.434285 2.437578 2.784205 9 H 3.119694 2.619476 2.164386 3.419770 3.868128 10 H 5.345811 4.502515 3.433018 3.878034 3.378920 11 H 6.627881 5.236730 3.950863 3.416774 2.148566 12 H 6.288712 4.519788 3.437288 2.131400 1.085064 13 C 4.732527 2.860265 2.506169 1.455737 2.473295 14 O 5.906292 4.087163 3.660138 2.389867 2.876365 15 H 4.205377 2.454152 2.637131 2.159418 3.427267 16 C 1.502898 2.747591 3.683460 4.525742 5.734424 17 C 2.548163 3.568552 4.729796 5.517778 6.843635 18 C 3.900372 4.637452 5.692517 6.180958 7.489021 19 H 4.719046 5.404058 6.533061 7.023621 8.369816 20 H 4.239944 5.272310 6.229523 6.715077 7.942124 21 H 4.192605 4.445449 5.380454 5.625448 6.909200 22 H 2.747829 3.212559 4.466833 5.250153 6.630809 23 H 2.808965 4.272081 5.445787 6.389113 7.685389 24 H 2.125215 3.652857 4.396687 5.178516 6.257847 25 H 2.095801 2.369687 3.141171 3.698398 4.922161 26 Br 2.414256 4.547693 5.312289 6.588212 7.562228 27 H 1.072889 2.375503 2.790994 4.027462 4.924461 28 H 1.069710 2.185387 3.217454 4.522957 5.678644 6 7 8 9 10 6 C 0.000000 7 C 1.407329 0.000000 8 C 2.428549 1.376855 0.000000 9 H 3.410558 2.139988 1.084137 0.000000 10 H 2.159566 1.086589 2.129097 2.453712 0.000000 11 H 1.083843 2.169015 3.406772 4.300553 2.491624 12 H 2.150015 3.392253 3.868897 4.952773 4.293551 13 C 3.751649 4.246855 3.782350 4.659992 5.333364 14 O 4.255047 5.050582 4.824893 5.774427 6.117930 15 H 4.589033 4.820406 4.058875 4.748234 5.888775 16 C 6.233406 5.665167 4.465325 4.386992 6.391558 17 C 7.466690 6.922279 5.646197 5.513541 7.677887 18 C 8.285514 7.943106 6.760740 6.786633 8.776214 19 H 9.202899 8.851473 7.628591 7.613528 9.689137 20 H 8.676065 8.321849 7.195030 7.197879 9.105670 21 H 7.837290 7.673711 6.582156 6.781414 8.586562 22 H 7.304068 6.779394 5.468727 5.359382 7.572154 23 H 8.181595 7.490016 6.178634 5.864804 8.141257 24 H 6.672368 6.099784 5.010515 4.902073 6.745662 25 H 5.590919 5.245560 4.152720 4.343150 6.094212 26 Br 7.532900 6.470723 5.301945 4.597533 6.746259 27 H 4.937010 4.004024 2.832787 2.450531 4.493462 28 H 5.882995 4.967484 3.601981 3.117940 5.525596 11 12 13 14 15 11 H 0.000000 12 H 2.496190 0.000000 13 C 4.621257 2.638594 0.000000 14 O 4.923780 2.541053 1.227739 0.000000 15 H 5.542960 3.725456 1.103851 2.019735 0.000000 16 C 7.258797 6.473517 4.577675 5.612211 3.901469 17 C 8.523785 7.519462 5.282655 6.250797 4.369977 18 C 9.309184 7.996901 5.641171 6.385530 4.707303 19 H 10.241641 8.855777 6.389624 7.088454 5.382184 20 H 9.662486 8.445356 6.256935 6.965137 5.427144 21 H 8.833296 7.299629 4.895794 5.506733 3.983774 22 H 8.382420 7.300957 4.948311 5.936973 3.952017 23 H 9.235733 8.430621 6.284477 7.296446 5.391886 24 H 7.636181 6.974272 5.289988 6.247569 4.725473 25 H 6.605942 5.562052 3.594598 4.568616 2.966584 26 Br 8.469864 8.518559 7.131942 8.287962 6.591215 27 H 5.906501 5.889136 4.773675 5.929959 4.485443 28 H 6.930247 6.615665 4.973385 6.183212 4.364649 16 17 18 19 20 16 C 0.000000 17 C 1.529594 0.000000 18 C 2.544282 1.530056 0.000000 19 H 3.497997 2.181358 1.093803 0.000000 20 H 2.815118 2.178302 1.094597 1.765542 0.000000 21 H 2.806429 2.180428 1.093941 1.767044 1.765446 22 H 2.149591 1.095008 2.158693 2.502526 3.075557 23 H 2.149956 1.092977 2.162244 2.511671 2.520987 24 H 1.092636 2.165104 2.804917 3.807166 2.633500 25 H 1.093725 2.153170 2.752973 3.759704 3.115393 26 Br 3.088444 3.600339 4.867000 5.493145 4.848874 27 H 2.235579 3.533927 4.769947 5.668698 4.982099 28 H 2.246363 2.751572 4.239337 4.874743 4.763411 21 22 23 24 25 21 H 0.000000 22 H 2.525400 0.000000 23 H 3.078779 1.757407 0.000000 24 H 3.167575 3.059158 2.492095 0.000000 25 H 2.567034 2.504111 3.051071 1.761538 0.000000 26 Br 5.577167 4.114032 3.053459 2.958292 4.084339 27 H 4.967868 3.785901 3.792234 2.530920 2.574812 28 H 4.579061 2.579594 2.887282 3.039076 2.803459 26 27 28 26 Br 0.000000 27 H 2.644660 0.000000 28 H 2.658007 1.837478 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.243321 -0.212786 0.195968 2 8 0 -0.761473 0.239116 0.934592 3 6 0 -1.793611 -0.386301 0.490559 4 6 0 -2.991137 0.297498 0.065957 5 6 0 -4.095839 -0.425221 -0.413412 6 6 0 -4.080270 -1.801662 -0.503405 7 6 0 -2.924102 -2.488845 -0.089124 8 6 0 -1.823569 -1.817002 0.393764 9 1 0 -0.950734 -2.365451 0.729497 10 1 0 -2.899889 -3.573825 -0.143043 11 1 0 -4.939272 -2.345785 -0.878588 12 1 0 -4.968992 0.144765 -0.713548 13 6 0 -3.063484 1.748537 0.157733 14 8 0 -4.020084 2.440570 -0.178943 15 1 0 -2.162643 2.223211 0.583945 16 6 0 1.426317 1.119307 -0.475406 17 6 0 2.200664 2.143261 0.356197 18 6 0 2.273056 3.513561 -0.320640 19 1 0 2.821590 4.233441 0.293597 20 1 0 2.781901 3.449025 -1.287622 21 1 0 1.274039 3.921491 -0.500267 22 1 0 1.717536 2.243036 1.333784 23 1 0 3.209455 1.763971 0.538073 24 1 0 1.918755 0.965578 -1.438591 25 1 0 0.423810 1.505995 -0.679575 26 35 0 3.419338 -1.211952 -0.112656 27 1 0 0.792053 -1.020568 -0.347113 28 1 0 1.329930 -0.306147 1.258071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6757096 0.2196953 0.1705134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1103.8153634854 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.59D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000372 0.000963 -0.001092 Ang= 0.17 deg. 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. SCF Done: E(RB3LYP) = -3152.43214092 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0017 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 -0.002724285 -0.001562374 -0.015217026 2 8 0.002947664 -0.001960941 0.010745284 3 6 -0.003286308 0.000232637 -0.001864764 4 6 -0.000219278 -0.000422064 0.000633637 5 6 0.000229356 -0.000087806 -0.000102186 6 6 0.000118480 -0.000351061 0.000418800 7 6 -0.000534522 0.000320132 -0.000540154 8 6 0.001342987 0.000316279 0.000430247 9 1 -0.000175215 -0.000165652 -0.000229594 10 1 0.000078950 0.000002558 0.000002880 11 1 0.000008105 0.000034971 0.000029127 12 1 0.000018367 0.000013839 0.000012872 13 6 0.000083137 0.001337293 0.000136648 14 8 0.000068054 -0.000692520 0.000275704 15 1 0.000174798 -0.000317916 -0.000324551 16 6 -0.000257997 0.002223469 0.000452759 17 6 -0.000091532 -0.000168803 0.000421846 18 6 0.000146176 0.000173472 -0.000397461 19 1 0.000060146 0.000003919 -0.000000297 20 1 -0.000008803 0.000005194 0.000037525 21 1 -0.000078750 0.000047247 0.000073105 22 1 0.000369998 -0.000251562 0.000267063 23 1 0.000132877 0.000201845 -0.000028157 24 1 0.000224221 -0.000520305 0.000330229 25 1 0.000532670 0.000291245 0.000779911 26 35 0.000240995 -0.000545550 0.003183099 27 1 0.000705837 0.000405610 0.001518891 28 1 -0.000106128 0.001436844 -0.001045437 ------------------------------------------------------------------- Cartesian Forces: Max 0.015217026 RMS 0.002220790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366772 RMS 0.000815237 Search for a saddle point. Step number 3 out of a maximum of 154 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 --- 0.00207 0.00353 0.00637 0.00798 0.01302 Eigenvalues --- 0.01421 0.01600 0.01651 0.01721 0.01973 Eigenvalues --- 0.02048 0.02129 0.02160 0.02192 0.02215 Eigenvalues --- 0.02274 0.02577 0.03168 0.03331 0.03562 Eigenvalues --- 0.03889 0.04457 0.04828 0.05440 0.05497 Eigenvalues --- 0.07131 0.08100 0.08262 0.08485 0.11879 Eigenvalues --- 0.12051 0.12155 0.15406 0.15990 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.18419 0.20149 0.21891 0.21966 Eigenvalues --- 0.21999 0.22001 0.22274 0.22467 0.24451 Eigenvalues --- 0.24989 0.25000 0.29187 0.29279 0.31289 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34438 0.34570 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36961 0.37659 Eigenvalues --- 0.37719 0.38915 0.42797 0.44019 0.47707 Eigenvalues --- 0.48912 0.70493 0.91822 Eigenvectors required to have negative eigenvalues: D52 D53 D51 D55 D49 1 -0.31975 -0.31672 -0.31648 -0.30942 -0.30713 D56 D54 D50 D48 D35 1 -0.30639 -0.30615 -0.30411 -0.30387 0.11585 RFO step: Lambda0=3.096403829D-03 Lambda=-3.16710454D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10318015 RMS(Int)= 0.00472393 Iteration 2 RMS(Cart)= 0.00800284 RMS(Int)= 0.00010921 Iteration 3 RMS(Cart)= 0.00002969 RMS(Int)= 0.00010715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12678 0.00637 0.00000 0.22239 0.22223 4.34901 R2 2.84007 -0.00240 0.00000 -0.02857 -0.02857 2.81150 R3 4.56228 -0.00320 0.00000 -0.07218 -0.07218 4.49011 R4 2.02747 0.00084 0.00000 0.00719 0.00719 2.03465 R5 2.02146 -0.00005 0.00000 0.00448 0.00422 2.02568 R6 2.43006 -0.00236 0.00000 -0.00740 -0.00740 2.42266 R7 4.12978 0.00373 0.00000 0.15138 0.15166 4.28144 R8 2.72667 0.00075 0.00000 0.00423 0.00423 2.73090 R9 2.71040 0.00073 0.00000 0.00282 0.00282 2.71322 R10 2.65403 0.00021 0.00000 0.00104 0.00104 2.65506 R11 2.75095 -0.00042 0.00000 -0.00196 -0.00196 2.74898 R12 2.60681 -0.00005 0.00000 -0.00020 -0.00020 2.60661 R13 2.05047 0.00000 0.00000 -0.00001 -0.00001 2.05046 R14 2.65947 0.00047 0.00000 0.00251 0.00251 2.66197 R15 2.04817 0.00002 0.00000 0.00015 0.00015 2.04832 R16 2.60188 -0.00037 0.00000 -0.00167 -0.00167 2.60021 R17 2.05336 0.00006 0.00000 0.00030 0.00030 2.05366 R18 2.04872 0.00009 0.00000 0.00085 0.00085 2.04958 R19 2.32009 0.00068 0.00000 0.00147 0.00147 2.32156 R20 2.08598 0.00001 0.00000 -0.00013 -0.00013 2.08585 R21 2.89051 -0.00058 0.00000 -0.00156 -0.00156 2.88895 R22 2.06478 0.00010 0.00000 0.00054 0.00054 2.06532 R23 2.06684 0.00065 0.00000 0.00507 0.00507 2.07191 R24 2.89139 -0.00025 0.00000 -0.00243 -0.00243 2.88896 R25 2.06926 -0.00010 0.00000 -0.00085 -0.00085 2.06841 R26 2.06543 0.00009 0.00000 0.00042 0.00042 2.06585 R27 2.06699 -0.00006 0.00000 -0.00060 -0.00060 2.06639 R28 2.06849 -0.00003 0.00000 0.00036 0.00036 2.06885 R29 2.06725 0.00002 0.00000 -0.00044 -0.00044 2.06681 A1 1.65034 -0.00091 0.00000 -0.02242 -0.02243 1.62791 A2 2.84493 -0.00075 0.00000 -0.00520 -0.00549 2.83944 A3 1.51164 0.00008 0.00000 -0.00173 -0.00150 1.51014 A4 1.77213 0.00159 0.00000 0.02173 0.02143 1.79355 A5 2.08567 0.00006 0.00000 0.00454 0.00419 2.08986 A6 2.10719 0.00042 0.00000 -0.00090 -0.00137 2.10583 A7 1.57360 -0.00017 0.00000 0.01575 0.01578 1.58937 A8 1.58863 0.00018 0.00000 0.00701 0.00716 1.59579 A9 2.06114 -0.00092 0.00000 -0.01551 -0.01587 2.04527 A10 2.11696 0.00050 0.00000 0.00612 0.00579 2.12275 A11 2.34324 -0.00019 0.00000 -0.00951 -0.00951 2.33373 A12 2.13800 0.00039 0.00000 0.00347 0.00347 2.14147 A13 2.12375 0.00004 0.00000 -0.00046 -0.00046 2.12329 A14 2.02142 -0.00043 0.00000 -0.00303 -0.00303 2.01839 A15 2.10527 0.00007 0.00000 0.00077 0.00075 2.10602 A16 2.08872 0.00003 0.00000 0.00146 0.00145 2.09017 A17 2.08904 -0.00009 0.00000 -0.00206 -0.00207 2.08697 A18 2.12569 0.00009 0.00000 0.00053 0.00052 2.12621 A19 2.04547 -0.00002 0.00000 0.00025 0.00025 2.04572 A20 2.11202 -0.00007 0.00000 -0.00078 -0.00078 2.11125 A21 2.06836 -0.00002 0.00000 -0.00036 -0.00036 2.06800 A22 2.11130 0.00002 0.00000 0.00019 0.00019 2.11149 A23 2.10351 -0.00000 0.00000 0.00020 0.00019 2.10370 A24 2.11957 0.00005 0.00000 -0.00011 -0.00012 2.11945 A25 2.08434 -0.00007 0.00000 -0.00064 -0.00064 2.08370 A26 2.07925 0.00003 0.00000 0.00080 0.00079 2.08004 A27 2.12598 0.00025 0.00000 0.00231 0.00229 2.12827 A28 2.05659 -0.00039 0.00000 -0.00613 -0.00615 2.05044 A29 2.10051 0.00014 0.00000 0.00397 0.00395 2.10446 A30 2.19356 0.00019 0.00000 0.00111 0.00104 2.19460 A31 1.99590 -0.00009 0.00000 0.00034 0.00027 1.99617 A32 2.09365 -0.00010 0.00000 -0.00172 -0.00179 2.09187 A33 1.99557 -0.00017 0.00000 -0.00193 -0.00197 1.99361 A34 1.90072 0.00023 0.00000 0.00191 0.00186 1.90257 A35 1.85996 -0.00043 0.00000 -0.02346 -0.02346 1.83650 A36 1.92335 0.00014 0.00000 0.01661 0.01656 1.93991 A37 1.90587 0.00031 0.00000 0.00741 0.00727 1.91314 A38 1.87369 -0.00010 0.00000 -0.00188 -0.00201 1.87168 A39 1.96382 0.00026 0.00000 0.00202 0.00202 1.96584 A40 1.89971 -0.00029 0.00000 -0.00647 -0.00647 1.89323 A41 1.90224 -0.00016 0.00000 -0.00135 -0.00136 1.90088 A42 1.91155 0.00008 0.00000 0.00235 0.00235 1.91390 A43 1.91849 -0.00006 0.00000 0.00169 0.00169 1.92018 A44 1.86532 0.00016 0.00000 0.00167 0.00166 1.86698 A45 1.94415 -0.00001 0.00000 -0.00087 -0.00087 1.94328 A46 1.93904 0.00004 0.00000 0.00296 0.00296 1.94200 A47 1.94270 -0.00005 0.00000 -0.00198 -0.00198 1.94072 A48 1.87734 -0.00000 0.00000 -0.00080 -0.00080 1.87654 A49 1.88049 -0.00001 0.00000 -0.00012 -0.00012 1.88037 A50 1.87702 0.00004 0.00000 0.00082 0.00082 1.87784 D1 1.97280 0.00026 0.00000 0.01308 0.01289 1.98568 D2 -1.49581 0.00002 0.00000 -0.04456 -0.04445 -1.54026 D3 -0.11024 0.00018 0.00000 0.00810 0.00808 -0.10216 D4 1.69175 -0.00052 0.00000 -0.03808 -0.03818 1.65356 D5 -2.43172 -0.00028 0.00000 -0.01623 -0.01638 -2.44810 D6 -0.41552 -0.00050 0.00000 -0.02971 -0.02987 -0.44539 D7 -1.35386 -0.00019 0.00000 -0.01965 -0.01951 -1.37337 D8 0.80585 0.00006 0.00000 0.00220 0.00229 0.80815 D9 2.82205 -0.00017 0.00000 -0.01128 -0.01120 2.81086 D10 -3.04369 -0.00094 0.00000 -0.05241 -0.05241 -3.09610 D11 -0.88398 -0.00070 0.00000 -0.03056 -0.03060 -0.91458 D12 1.13222 -0.00092 0.00000 -0.04404 -0.04409 1.08813 D13 0.35994 0.00115 0.00000 0.00218 0.00227 0.36221 D14 2.51965 0.00139 0.00000 0.02403 0.02408 2.54373 D15 -1.74733 0.00117 0.00000 0.01055 0.01059 -1.73675 D16 -2.30223 -0.00046 0.00000 -0.03362 -0.03330 -2.33552 D17 0.84460 -0.00043 0.00000 -0.02970 -0.02937 0.81524 D18 -2.86502 -0.00006 0.00000 -0.01117 -0.01150 -2.87652 D19 0.28181 -0.00003 0.00000 -0.00725 -0.00757 0.27424 D20 3.14106 0.00004 0.00000 0.01285 0.01285 -3.12927 D21 -0.01972 0.00012 0.00000 0.02361 0.02362 0.00390 D22 -0.00548 0.00001 0.00000 0.00915 0.00915 0.00367 D23 3.11692 0.00009 0.00000 0.01991 0.01992 3.13684 D24 -3.13434 -0.00007 0.00000 -0.01359 -0.01359 3.13526 D25 0.02348 -0.00012 0.00000 -0.02440 -0.02437 -0.00090 D26 0.01216 -0.00004 0.00000 -0.00994 -0.00994 0.00222 D27 -3.11321 -0.00010 0.00000 -0.02075 -0.02072 -3.13393 D28 -0.00549 0.00003 0.00000 -0.00182 -0.00183 -0.00732 D29 3.13694 0.00001 0.00000 0.00075 0.00075 3.13769 D30 -3.12789 -0.00004 0.00000 -0.01262 -0.01262 -3.14051 D31 0.01454 -0.00006 0.00000 -0.01005 -0.01004 0.00450 D32 3.13265 -0.00032 0.00000 0.02681 0.02682 -3.12372 D33 -0.02246 0.00043 0.00000 0.00430 0.00430 -0.01816 D34 -0.02795 -0.00025 0.00000 0.03751 0.03750 0.00955 D35 3.10012 0.00050 0.00000 0.01499 0.01498 3.11511 D36 0.01001 -0.00005 0.00000 -0.00520 -0.00521 0.00480 D37 -3.13791 -0.00003 0.00000 0.00158 0.00158 -3.13633 D38 -3.13246 -0.00003 0.00000 -0.00788 -0.00788 -3.14034 D39 0.00281 -0.00001 0.00000 -0.00110 -0.00109 0.00172 D40 -0.00327 0.00002 0.00000 0.00450 0.00451 0.00124 D41 3.12961 0.00005 0.00000 0.01140 0.01141 3.14102 D42 -3.13857 0.00000 0.00000 -0.00225 -0.00225 -3.14082 D43 -0.00569 0.00003 0.00000 0.00465 0.00466 -0.00104 D44 -0.00812 0.00002 0.00000 0.00334 0.00335 -0.00477 D45 3.11685 0.00007 0.00000 0.01433 0.01437 3.13122 D46 -3.14102 -0.00001 0.00000 -0.00354 -0.00354 3.13863 D47 -0.01605 0.00004 0.00000 0.00746 0.00748 -0.00857 D48 -3.06734 0.00004 0.00000 0.16567 0.16570 -2.90163 D49 -0.94526 0.00012 0.00000 0.16545 0.16549 -0.77978 D50 1.08319 0.00006 0.00000 0.16313 0.16317 1.24636 D51 1.06833 -0.00025 0.00000 0.15162 0.15163 1.21995 D52 -3.09278 -0.00017 0.00000 0.15140 0.15141 -2.94137 D53 -1.06434 -0.00023 0.00000 0.14908 0.14909 -0.91524 D54 -0.98572 -0.00040 0.00000 0.13973 0.13969 -0.84604 D55 1.13635 -0.00032 0.00000 0.13952 0.13947 1.27582 D56 -3.11838 -0.00039 0.00000 0.13720 0.13715 -2.98123 D57 3.13177 -0.00001 0.00000 0.02851 0.02851 -3.12290 D58 -1.05872 -0.00000 0.00000 0.02891 0.02891 -1.02981 D59 1.03261 0.00004 0.00000 0.03061 0.03060 1.06321 D60 1.01645 0.00012 0.00000 0.03375 0.03375 1.05020 D61 3.10915 0.00013 0.00000 0.03415 0.03415 -3.13989 D62 -1.08272 0.00017 0.00000 0.03585 0.03585 -1.04687 D63 -1.02796 -0.00008 0.00000 0.02935 0.02936 -0.99861 D64 1.06474 -0.00007 0.00000 0.02975 0.02975 1.09449 D65 -3.12713 -0.00003 0.00000 0.03145 0.03145 -3.09568 Item Value Threshold Converged? Maximum Force 0.006367 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.470680 0.001800 NO RMS Displacement 0.103382 0.001200 NO Predicted change in Energy=-9.609476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035349 -0.014115 -0.269357 2 8 0 0.040807 -0.108484 2.030099 3 6 0 1.131839 -0.066827 2.702019 4 6 0 1.412899 -0.973878 3.791360 5 6 0 2.617202 -0.880568 4.508974 6 6 0 3.575008 0.063637 4.202838 7 6 0 3.323549 0.956537 3.142739 8 6 0 2.153579 0.901835 2.420606 9 1 0 1.970289 1.602461 1.613228 10 1 0 4.067953 1.706664 2.889368 11 1 0 4.501535 0.120284 4.762509 12 1 0 2.768609 -1.587361 5.318214 13 6 0 0.435949 -1.987792 4.157006 14 8 0 0.552625 -2.800098 5.071227 15 1 0 -0.488863 -1.967370 3.554806 16 6 0 -0.476238 -1.404058 -0.410180 17 6 0 -1.994372 -1.501397 -0.561576 18 6 0 -2.514824 -2.925743 -0.367917 19 1 0 -3.599307 -2.974448 -0.499192 20 1 0 -2.064252 -3.614744 -1.089599 21 1 0 -2.283391 -3.298510 0.633924 22 1 0 -2.459527 -0.836360 0.172868 23 1 0 -2.276269 -1.131235 -1.550820 24 1 0 0.035229 -1.888712 -1.245639 25 1 0 -0.163836 -1.919977 0.505429 26 35 0 0.006729 0.784974 -2.506835 27 1 0 1.095516 0.160295 -0.199391 28 1 0 -0.613294 0.777290 0.050028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.301398 0.000000 3 C 3.167672 1.282016 0.000000 4 C 4.394111 2.394490 1.445130 0.000000 5 C 5.499923 3.657697 2.476603 1.404999 0.000000 6 C 5.704013 4.152229 2.870288 2.433202 1.379361 7 C 4.837026 3.626105 2.458679 2.792454 2.395931 8 C 3.544258 2.374247 1.435776 2.438416 2.784455 9 H 3.146655 2.612282 2.162172 3.419425 3.869015 10 H 5.403751 4.500113 3.435278 3.879202 3.379582 11 H 6.729380 5.236077 3.954172 3.417601 2.148650 12 H 6.416133 4.521027 3.440278 2.132040 1.085057 13 C 4.862980 2.865601 2.508257 1.454699 2.471374 14 O 6.045752 4.093312 3.663251 2.390232 2.874578 15 H 4.325994 2.461857 2.639315 2.158629 3.426254 16 C 1.487782 2.810837 3.749650 4.626751 5.834508 17 C 2.533213 3.577560 4.741544 5.553001 6.882043 18 C 3.871779 4.496518 5.558422 6.044532 7.369158 19 H 4.693306 5.278398 6.409817 6.894441 8.252942 20 H 4.248017 5.143699 6.097465 6.548932 7.793314 21 H 4.120646 4.186581 5.136593 5.388494 6.699124 22 H 2.663843 3.198559 4.459450 5.301705 6.676597 23 H 2.869439 4.386096 5.552909 6.494120 7.792945 24 H 2.113585 3.728231 4.483952 5.301533 6.387372 25 H 2.066949 2.376552 3.152450 3.765439 4.984266 26 Br 2.376062 4.624197 5.396628 6.688657 7.668780 27 H 1.076693 2.480984 2.910513 4.160910 5.056444 28 H 1.071945 2.265640 3.284978 4.601045 5.750374 6 7 8 9 10 6 C 0.000000 7 C 1.408656 0.000000 8 C 2.428865 1.375971 0.000000 9 H 3.413090 2.141946 1.084588 0.000000 10 H 2.160494 1.086749 2.128923 2.457557 0.000000 11 H 1.083924 2.170398 3.407085 4.303722 2.492640 12 H 2.149451 3.392945 3.869172 4.953706 4.293971 13 C 3.750221 4.246887 3.783554 4.659928 5.333607 14 O 4.253220 5.050683 4.826298 5.774951 6.117920 15 H 4.589116 4.822190 4.062173 4.749826 5.891172 16 C 6.312421 5.712619 4.499603 4.372509 6.419757 17 C 7.494463 6.931354 5.645745 5.484729 7.678050 18 C 8.180113 7.841135 6.649827 6.674265 8.683436 19 H 9.099992 8.754555 7.526386 7.512045 9.601147 20 H 8.563973 8.236364 7.107118 7.127554 9.041764 21 H 7.639504 7.472440 6.365677 6.562953 8.395140 22 H 7.312064 6.743781 5.417970 5.257923 7.513610 23 H 8.292752 7.599095 6.287221 5.959660 8.247308 24 H 6.784365 6.177893 5.071087 4.909773 6.803520 25 H 5.620010 5.233697 4.123219 4.264889 6.061660 26 Br 7.633653 6.553504 5.376086 4.636677 6.816309 27 H 5.053400 4.094871 2.921261 2.476017 4.557091 28 H 5.941129 5.009564 3.645647 3.130400 5.553348 11 12 13 14 15 11 H 0.000000 12 H 2.495575 0.000000 13 C 4.619481 2.636295 0.000000 14 O 4.921161 2.538172 1.228517 0.000000 15 H 5.542645 3.723592 1.103784 2.019323 0.000000 16 C 7.338838 6.586131 4.693827 5.749201 4.004821 17 C 8.554095 7.567385 5.329921 6.316826 4.407753 18 C 9.210257 7.876421 5.482859 6.245744 4.517826 19 H 10.143298 8.735936 6.239949 6.949713 5.208068 20 H 9.555478 8.278097 6.035300 6.742958 5.173605 21 H 8.646883 7.098824 4.639493 5.289713 3.677474 22 H 8.392637 7.373737 5.057957 6.076451 4.074335 23 H 9.346820 8.534780 6.377232 7.391837 5.473697 24 H 7.751245 7.116625 5.418392 6.403212 4.829610 25 H 6.637098 5.645597 3.701128 4.704725 3.067016 26 Br 8.572541 8.630605 7.230438 8.401058 6.675665 27 H 6.018556 6.024742 4.901786 6.069438 4.596870 28 H 6.985744 6.691983 5.061014 6.274513 4.453326 16 17 18 19 20 16 C 0.000000 17 C 1.528767 0.000000 18 C 2.544238 1.528769 0.000000 19 H 3.496800 2.179355 1.093485 0.000000 20 H 2.805446 2.179433 1.094789 1.764924 0.000000 21 H 2.818671 2.177698 1.093710 1.766523 1.765944 22 H 2.143750 1.094555 2.158941 2.514395 3.077253 23 H 2.148396 1.093201 2.162505 2.500756 2.534855 24 H 1.092923 2.176519 2.889395 3.865987 2.722380 25 H 1.096406 2.159762 2.702119 3.731439 3.004652 26 Br 3.069378 3.607760 4.970173 5.582775 5.065080 27 H 2.227564 3.527011 4.752535 5.653128 5.002751 28 H 2.233574 2.733834 4.183652 4.826329 4.763820 21 22 23 24 25 21 H 0.000000 22 H 2.511132 0.000000 23 H 3.077375 1.758304 0.000000 24 H 3.300952 3.056700 2.451516 0.000000 25 H 2.531675 2.560278 3.051663 1.762625 0.000000 26 Br 5.637718 3.986471 3.130160 2.956353 4.052109 27 H 4.906604 3.710826 3.855301 2.533234 2.531851 28 H 4.443231 2.455103 2.995107 3.034288 2.772120 26 27 28 26 Br 0.000000 27 H 2.626781 0.000000 28 H 2.630976 1.833828 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.339208 -0.217276 0.142069 2 8 0 -0.783422 0.249799 0.898849 3 6 0 -1.806244 -0.394557 0.471993 4 6 0 -3.028098 0.261212 0.065251 5 6 0 -4.128946 -0.488356 -0.382301 6 6 0 -4.088371 -1.864934 -0.459908 7 6 0 -2.906332 -2.525246 -0.071210 8 6 0 -1.809335 -1.827322 0.379121 9 1 0 -0.909541 -2.350571 0.683937 10 1 0 -2.858539 -3.609562 -0.125961 11 1 0 -4.944202 -2.429376 -0.811832 12 1 0 -5.019199 0.061054 -0.670307 13 6 0 -3.124989 1.711284 0.128917 14 8 0 -4.111977 2.378408 -0.171174 15 1 0 -2.220880 2.211596 0.517006 16 6 0 1.482489 1.102793 -0.529036 17 6 0 2.182180 2.165000 0.319066 18 6 0 2.017684 3.574388 -0.249882 19 1 0 2.541398 4.314120 0.361862 20 1 0 2.420455 3.642118 -1.265634 21 1 0 0.963640 3.863165 -0.292296 22 1 0 1.770129 2.126555 1.332371 23 1 0 3.243399 1.914165 0.396423 24 1 0 1.992910 0.962502 -1.485210 25 1 0 0.458485 1.425285 -0.751575 26 35 0 3.504550 -1.165722 -0.097540 27 1 0 0.897090 -1.042005 -0.390493 28 1 0 1.393318 -0.296357 1.209723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6793683 0.2147431 0.1673552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1099.6756689492 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.61D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999948 0.000416 -0.000447 -0.010175 Ang= 1.17 deg. 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. SCF Done: E(RB3LYP) = -3152.43396128 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0017 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 0.000677404 0.009268160 -0.021823266 2 8 0.003770001 -0.001606206 0.007107948 3 6 -0.004922595 -0.000058566 -0.001356497 4 6 0.000471392 -0.001731045 0.000408706 5 6 0.000317304 0.000241347 -0.000439261 6 6 0.000136428 -0.000289866 0.000418612 7 6 -0.000408561 -0.000012935 -0.000657592 8 6 0.001758990 0.000504544 -0.000164018 9 1 -0.000021392 0.000273235 0.000340665 10 1 0.000019876 0.000118774 0.000076567 11 1 -0.000016844 0.000106529 0.000042268 12 1 -0.000038364 -0.000016144 0.000066896 13 6 -0.001027502 0.003841342 0.001962348 14 8 0.000519156 -0.001690603 -0.000281690 15 1 0.000451349 -0.000762586 -0.001049538 16 6 0.000524241 -0.002565432 0.003763149 17 6 0.000554833 -0.000723399 -0.000276992 18 6 -0.000300110 -0.000388009 -0.000402943 19 1 -0.000197388 -0.000075725 -0.000059532 20 1 0.000028492 0.000058306 0.000013793 21 1 0.000072103 0.000109112 -0.000167494 22 1 -0.000195680 -0.000761157 0.000229154 23 1 -0.000375532 0.000669806 0.000245055 24 1 -0.000593329 -0.001375164 0.000535687 25 1 -0.000977551 -0.000169864 0.000002842 26 35 0.000267561 -0.001566164 0.005426891 27 1 -0.001166276 -0.001074826 0.003629975 28 1 0.000671994 -0.000323465 0.002408268 ------------------------------------------------------------------- Cartesian Forces: Max 0.021823266 RMS 0.003028174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005640433 RMS 0.001016327 Search for a saddle point. Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00017 0.00293 0.00360 0.00700 0.01061 Eigenvalues --- 0.01419 0.01606 0.01652 0.01696 0.01980 Eigenvalues --- 0.02047 0.02129 0.02151 0.02192 0.02214 Eigenvalues --- 0.02224 0.02276 0.03168 0.03260 0.03559 Eigenvalues --- 0.03949 0.04457 0.04828 0.05440 0.05497 Eigenvalues --- 0.07130 0.08150 0.08261 0.08562 0.11864 Eigenvalues --- 0.12049 0.12154 0.15346 0.15989 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.18399 0.19984 0.21881 0.21919 Eigenvalues --- 0.21944 0.21999 0.22001 0.22465 0.24447 Eigenvalues --- 0.24985 0.25000 0.29186 0.29279 0.31231 Eigenvalues --- 0.33449 0.34277 0.34291 0.34331 0.34347 Eigenvalues --- 0.34354 0.34437 0.34570 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36958 0.37649 Eigenvalues --- 0.37718 0.38909 0.42796 0.44017 0.47707 Eigenvalues --- 0.48911 0.70458 0.91818 Eigenvectors required to have negative eigenvalues: R1 D2 R3 R7 D35 1 0.53450 -0.24455 -0.22976 0.22873 0.21500 D33 D10 D12 D48 D49 1 0.19209 -0.18918 -0.17654 0.16197 0.15913 RFO step: Lambda0=6.429786354D-03 Lambda=-3.71682296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12734872 RMS(Int)= 0.01560577 Iteration 2 RMS(Cart)= 0.03175943 RMS(Int)= 0.00058998 Iteration 3 RMS(Cart)= 0.00083460 RMS(Int)= 0.00013944 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00013944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34901 0.00498 0.00000 -0.11996 -0.12011 4.22890 R2 2.81150 0.00501 0.00000 0.01761 0.01761 2.82911 R3 4.49011 -0.00564 0.00000 0.05724 0.05724 4.54734 R4 2.03465 -0.00109 0.00000 -0.00385 -0.00385 2.03080 R5 2.02568 -0.00030 0.00000 -0.00344 -0.00350 2.02218 R6 2.42266 -0.00266 0.00000 0.00268 0.00268 2.42534 R7 4.28144 0.00174 0.00000 -0.06067 -0.06049 4.22095 R8 2.73090 0.00093 0.00000 -0.00163 -0.00163 2.72927 R9 2.71322 0.00160 0.00000 -0.00034 -0.00034 2.71289 R10 2.65506 0.00017 0.00000 -0.00033 -0.00033 2.65473 R11 2.74898 -0.00077 0.00000 0.00053 0.00053 2.74951 R12 2.60661 -0.00011 0.00000 0.00003 0.00004 2.60665 R13 2.05046 0.00006 0.00000 0.00001 0.00001 2.05047 R14 2.66197 0.00027 0.00000 -0.00111 -0.00111 2.66086 R15 2.04832 0.00001 0.00000 -0.00006 -0.00006 2.04826 R16 2.60021 -0.00040 0.00000 0.00057 0.00057 2.60078 R17 2.05366 0.00008 0.00000 -0.00009 -0.00009 2.05357 R18 2.04958 -0.00007 0.00000 -0.00051 -0.00051 2.04906 R19 2.32156 0.00096 0.00000 -0.00043 -0.00043 2.32113 R20 2.08585 0.00018 0.00000 0.00022 0.00022 2.08607 R21 2.88895 0.00052 0.00000 -0.00281 -0.00281 2.88614 R22 2.06532 -0.00008 0.00000 -0.00006 -0.00006 2.06527 R23 2.07191 -0.00020 0.00000 -0.00234 -0.00234 2.06957 R24 2.88896 0.00033 0.00000 0.00101 0.00101 2.88997 R25 2.06841 -0.00023 0.00000 0.00060 0.00060 2.06901 R26 2.06585 0.00010 0.00000 -0.00000 -0.00000 2.06585 R27 2.06639 0.00021 0.00000 0.00029 0.00029 2.06668 R28 2.06885 -0.00003 0.00000 -0.00066 -0.00066 2.06819 R29 2.06681 -0.00018 0.00000 0.00080 0.00080 2.06762 A1 1.62791 -0.00124 0.00000 0.01496 0.01439 1.64230 A2 2.83944 -0.00056 0.00000 0.00569 0.00482 2.84427 A3 1.51014 -0.00078 0.00000 -0.00615 -0.00577 1.50437 A4 1.79355 0.00178 0.00000 -0.00720 -0.00785 1.78570 A5 2.08986 -0.00069 0.00000 -0.00368 -0.00384 2.08602 A6 2.10583 -0.00000 0.00000 0.00456 0.00435 2.11017 A7 1.58937 0.00080 0.00000 -0.02531 -0.02505 1.56433 A8 1.59579 0.00080 0.00000 0.00131 0.00165 1.59744 A9 2.04527 -0.00037 0.00000 0.00893 0.00873 2.05400 A10 2.12275 0.00088 0.00000 0.00008 0.00016 2.12292 A11 2.33373 0.00039 0.00000 0.00090 0.00073 2.33446 A12 2.14147 0.00047 0.00000 -0.00169 -0.00169 2.13978 A13 2.12329 0.00024 0.00000 0.00079 0.00079 2.12409 A14 2.01839 -0.00071 0.00000 0.00090 0.00090 2.01929 A15 2.10602 0.00010 0.00000 -0.00026 -0.00028 2.10574 A16 2.09017 -0.00049 0.00000 -0.00125 -0.00126 2.08890 A17 2.08697 0.00039 0.00000 0.00144 0.00142 2.08839 A18 2.12621 0.00027 0.00000 -0.00000 -0.00000 2.12621 A19 2.04572 -0.00017 0.00000 -0.00028 -0.00028 2.04544 A20 2.11125 -0.00011 0.00000 0.00029 0.00029 2.11154 A21 2.06800 -0.00004 0.00000 0.00007 0.00007 2.06806 A22 2.11149 0.00007 0.00000 0.00005 0.00004 2.11153 A23 2.10370 -0.00003 0.00000 -0.00012 -0.00012 2.10358 A24 2.11945 0.00016 0.00000 0.00010 0.00009 2.11955 A25 2.08370 -0.00011 0.00000 0.00025 0.00024 2.08394 A26 2.08004 -0.00005 0.00000 -0.00035 -0.00035 2.07968 A27 2.12827 0.00022 0.00000 -0.00082 -0.00083 2.12744 A28 2.05044 0.00005 0.00000 0.00309 0.00308 2.05352 A29 2.10446 -0.00027 0.00000 -0.00230 -0.00230 2.10216 A30 2.19460 0.00049 0.00000 -0.00085 -0.00131 2.19329 A31 1.99617 -0.00033 0.00000 -0.00098 -0.00143 1.99474 A32 2.09187 -0.00008 0.00000 0.00010 -0.00036 2.09151 A33 1.99361 0.00116 0.00000 -0.00037 -0.00037 1.99324 A34 1.90257 0.00015 0.00000 0.00290 0.00287 1.90544 A35 1.83650 0.00046 0.00000 0.01447 0.01446 1.85096 A36 1.93991 -0.00093 0.00000 -0.01047 -0.01049 1.92942 A37 1.91314 -0.00085 0.00000 -0.00663 -0.00666 1.90648 A38 1.87168 0.00004 0.00000 0.00154 0.00144 1.87312 A39 1.96584 0.00026 0.00000 -0.00124 -0.00125 1.96459 A40 1.89323 0.00010 0.00000 0.00036 0.00036 1.89359 A41 1.90088 0.00009 0.00000 -0.00151 -0.00151 1.89937 A42 1.91390 -0.00019 0.00000 -0.00040 -0.00040 1.91350 A43 1.92018 -0.00023 0.00000 -0.00034 -0.00034 1.91984 A44 1.86698 -0.00004 0.00000 0.00339 0.00339 1.87037 A45 1.94328 0.00014 0.00000 0.00044 0.00044 1.94372 A46 1.94200 -0.00009 0.00000 -0.00272 -0.00272 1.93929 A47 1.94072 -0.00013 0.00000 0.00204 0.00204 1.94276 A48 1.87654 -0.00001 0.00000 0.00108 0.00108 1.87762 A49 1.88037 0.00005 0.00000 -0.00098 -0.00098 1.87939 A50 1.87784 0.00005 0.00000 0.00014 0.00014 1.87798 D1 1.98568 0.00004 0.00000 0.00606 0.00586 1.99154 D2 -1.54026 0.00026 0.00000 0.11918 0.11933 -1.42093 D3 -0.10216 0.00070 0.00000 0.01050 0.01045 -0.09171 D4 1.65356 -0.00003 0.00000 0.05237 0.05231 1.70588 D5 -2.44810 -0.00030 0.00000 0.04056 0.04048 -2.40763 D6 -0.44539 0.00004 0.00000 0.05097 0.05091 -0.39448 D7 -1.37337 0.00016 0.00000 0.01787 0.01798 -1.35539 D8 0.80815 -0.00010 0.00000 0.00606 0.00614 0.81429 D9 2.81086 0.00024 0.00000 0.01647 0.01658 2.82744 D10 -3.09610 -0.00167 0.00000 0.05368 0.05367 -3.04243 D11 -0.91458 -0.00193 0.00000 0.04187 0.04183 -0.87275 D12 1.08813 -0.00159 0.00000 0.05228 0.05226 1.14039 D13 0.36221 0.00226 0.00000 0.01636 0.01635 0.37856 D14 2.54373 0.00200 0.00000 0.00454 0.00452 2.54824 D15 -1.73675 0.00234 0.00000 0.01495 0.01495 -1.72180 D16 -2.33552 -0.00005 0.00000 0.02258 0.02264 -2.31288 D17 0.81524 -0.00014 0.00000 0.02188 0.02194 0.83717 D18 -2.87652 0.00006 0.00000 0.00888 0.00882 -2.86770 D19 0.27424 -0.00004 0.00000 0.00817 0.00811 0.28235 D20 -3.12927 -0.00017 0.00000 -0.00930 -0.00930 -3.13857 D21 0.00390 -0.00018 0.00000 -0.01986 -0.01985 -0.01595 D22 0.00367 -0.00007 0.00000 -0.00864 -0.00864 -0.00497 D23 3.13684 -0.00008 0.00000 -0.01919 -0.01919 3.11765 D24 3.13526 0.00012 0.00000 0.01030 0.01030 -3.13762 D25 -0.00090 0.00030 0.00000 0.01682 0.01683 0.01594 D26 0.00222 0.00002 0.00000 0.00966 0.00966 0.01188 D27 -3.13393 0.00020 0.00000 0.01618 0.01619 -3.11774 D28 -0.00732 0.00008 0.00000 0.00149 0.00149 -0.00583 D29 3.13769 -0.00002 0.00000 -0.00017 -0.00017 3.13752 D30 -3.14051 0.00010 0.00000 0.01204 0.01205 -3.12846 D31 0.00450 -0.00001 0.00000 0.01038 0.01039 0.01489 D32 -3.12372 -0.00140 0.00000 0.00948 0.00946 -3.11426 D33 -0.01816 0.00130 0.00000 -0.04692 -0.04690 -0.06506 D34 0.00955 -0.00142 0.00000 -0.00097 -0.00099 0.00855 D35 3.11511 0.00128 0.00000 -0.05737 -0.05735 3.05776 D36 0.00480 -0.00005 0.00000 0.00513 0.00513 0.00993 D37 -3.13633 -0.00012 0.00000 -0.00029 -0.00029 -3.13662 D38 -3.14034 0.00007 0.00000 0.00685 0.00685 -3.13349 D39 0.00172 -0.00001 0.00000 0.00144 0.00144 0.00316 D40 0.00124 -0.00000 0.00000 -0.00419 -0.00419 -0.00295 D41 3.14102 -0.00011 0.00000 -0.00877 -0.00876 3.13226 D42 -3.14082 0.00008 0.00000 0.00120 0.00120 -3.13962 D43 -0.00104 -0.00003 0.00000 -0.00338 -0.00337 -0.00441 D44 -0.00477 0.00001 0.00000 -0.00349 -0.00349 -0.00826 D45 3.13122 -0.00017 0.00000 -0.01019 -0.01018 3.12104 D46 3.13863 0.00012 0.00000 0.00108 0.00108 3.13971 D47 -0.00857 -0.00006 0.00000 -0.00562 -0.00561 -0.01418 D48 -2.90163 -0.00065 0.00000 -0.25658 -0.25657 3.12499 D49 -0.77978 -0.00065 0.00000 -0.25764 -0.25763 -1.03741 D50 1.24636 -0.00059 0.00000 -0.25424 -0.25423 0.99212 D51 1.21995 -0.00099 0.00000 -0.25179 -0.25178 0.96818 D52 -2.94137 -0.00099 0.00000 -0.25285 -0.25284 3.08897 D53 -0.91524 -0.00093 0.00000 -0.24945 -0.24944 -1.16468 D54 -0.84604 0.00008 0.00000 -0.24307 -0.24309 -1.08912 D55 1.27582 0.00008 0.00000 -0.24413 -0.24415 1.03167 D56 -2.98123 0.00014 0.00000 -0.24073 -0.24075 3.06120 D57 -3.12290 0.00003 0.00000 -0.11642 -0.11642 3.04386 D58 -1.02981 0.00004 0.00000 -0.11659 -0.11659 -1.14640 D59 1.06321 -0.00004 0.00000 -0.11686 -0.11687 0.94634 D60 1.05020 -0.00014 0.00000 -0.11577 -0.11577 0.93443 D61 -3.13989 -0.00012 0.00000 -0.11594 -0.11594 3.02736 D62 -1.04687 -0.00021 0.00000 -0.11621 -0.11621 -1.16309 D63 -0.99861 0.00015 0.00000 -0.11946 -0.11946 -1.11806 D64 1.09449 0.00017 0.00000 -0.11962 -0.11962 0.97486 D65 -3.09568 0.00009 0.00000 -0.11990 -0.11990 3.06761 Item Value Threshold Converged? Maximum Force 0.005640 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.828362 0.001800 NO RMS Displacement 0.153184 0.001200 NO Predicted change in Energy= 1.255166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025311 -0.068360 -0.177830 2 8 0 0.055563 -0.079727 2.059776 3 6 0 1.156204 -0.034199 2.718352 4 6 0 1.442267 -0.925355 3.818311 5 6 0 2.659798 -0.837057 4.513544 6 6 0 3.625051 0.088450 4.175294 7 6 0 3.365216 0.970924 3.109285 8 6 0 2.181634 0.921595 2.408691 9 1 0 1.990596 1.621474 1.602826 10 1 0 4.111790 1.711749 2.835926 11 1 0 4.561674 0.141587 4.718189 12 1 0 2.814512 -1.531470 5.332824 13 6 0 0.450303 -1.908720 4.225695 14 8 0 0.566406 -2.698879 5.158897 15 1 0 -0.504167 -1.846070 3.674642 16 6 0 -0.524430 -1.456791 -0.284418 17 6 0 -2.035750 -1.517317 -0.496173 18 6 0 -2.553567 -2.950689 -0.622973 19 1 0 -3.645663 -2.976686 -0.674909 20 1 0 -2.168085 -3.430502 -1.527949 21 1 0 -2.246890 -3.561348 0.231532 22 1 0 -2.525002 -1.022829 0.349322 23 1 0 -2.289279 -0.947415 -1.393959 24 1 0 -0.003394 -1.988712 -1.084415 25 1 0 -0.271819 -1.955637 0.657248 26 35 0 0.068174 0.644408 -2.475796 27 1 0 1.088496 0.077210 -0.120127 28 1 0 -0.604454 0.752669 0.094935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.237839 0.000000 3 C 3.109334 1.283435 0.000000 4 C 4.325661 2.393842 1.444265 0.000000 5 C 5.435109 3.657399 2.475498 1.404823 0.000000 6 C 5.650877 4.152704 2.869309 2.433061 1.379380 7 C 4.800021 3.627553 2.458218 2.792191 2.395487 8 C 3.509961 2.375829 1.435597 2.438220 2.784225 9 H 3.144618 2.616723 2.163761 3.419851 3.868396 10 H 5.380596 4.501640 3.434770 3.878885 3.379215 11 H 6.677849 5.236524 3.953160 3.417433 2.148664 12 H 6.347255 4.520200 3.439080 2.131709 1.085065 13 C 4.791510 2.862209 2.506832 1.454977 2.472486 14 O 5.974367 4.089678 3.661235 2.389495 2.874917 15 H 4.275762 2.457857 2.637082 2.157999 3.425279 16 C 1.497102 2.779918 3.723564 4.580688 5.791703 17 C 2.539446 3.601823 4.766695 5.573310 6.899869 18 C 3.893146 4.716686 5.782108 6.308223 7.617771 19 H 4.709724 5.437826 6.574981 7.091122 8.441380 20 H 4.235305 5.389256 6.373135 6.920469 8.156841 21 H 4.187056 4.556913 5.496008 5.781291 7.059248 22 H 2.773625 3.236419 4.487869 5.270920 6.652624 23 H 2.758447 4.263736 5.442096 6.410357 7.707407 24 H 2.123787 3.678809 4.430104 5.220860 6.305240 25 H 2.085055 2.365016 3.159007 3.740573 4.971581 26 Br 2.406351 4.593032 5.350093 6.630843 7.600140 27 H 1.074655 2.417345 2.841472 4.079410 4.977528 28 H 1.070091 2.233631 3.255978 4.568190 5.718976 6 7 8 9 10 6 C 0.000000 7 C 1.408067 0.000000 8 C 2.428677 1.376275 0.000000 9 H 3.411628 2.140611 1.084317 0.000000 10 H 2.160075 1.086700 2.128937 2.455228 0.000000 11 H 1.083891 2.169766 3.406873 4.301859 2.492131 12 H 2.149648 3.392548 3.868930 4.953058 4.293704 13 C 3.751034 4.246815 3.782816 4.659851 5.333454 14 O 4.253467 5.049921 4.824979 5.774029 6.117154 15 H 4.587316 4.819462 4.059080 4.747645 5.888003 16 C 6.284505 5.704416 4.498037 4.400314 6.424229 17 C 7.513039 6.954215 5.672111 5.519897 7.702077 18 C 8.392560 8.021272 6.826983 6.819698 8.839078 19 H 9.261902 8.891354 7.659150 7.622242 9.720363 20 H 8.858354 8.455407 7.304652 7.253885 9.215366 21 H 7.959522 7.766511 6.666980 6.833622 8.661479 22 H 7.327766 6.803463 5.493105 5.380914 7.596585 23 H 8.189560 7.478806 6.159740 5.822133 8.120145 24 H 6.718985 6.139552 5.044405 4.922469 6.782125 25 H 5.633874 5.273070 4.167187 4.336861 6.116566 26 Br 7.562901 6.493861 5.329330 4.613624 6.760505 27 H 4.988475 4.051084 2.881468 2.483365 4.533240 28 H 5.914325 4.989211 3.625506 3.124555 5.538576 11 12 13 14 15 11 H 0.000000 12 H 2.495891 0.000000 13 C 4.620572 2.637715 0.000000 14 O 4.921853 2.539109 1.228290 0.000000 15 H 5.540986 3.723194 1.103901 2.019015 0.000000 16 C 7.310906 6.535099 4.636320 5.688795 3.978204 17 C 8.571321 7.583037 5.350672 6.336176 4.455281 18 C 9.418962 8.142603 5.798148 6.574775 4.887712 19 H 10.303860 8.939540 6.475601 7.200833 5.483237 20 H 9.852092 8.689235 6.502015 7.261310 5.687355 21 H 8.955355 7.467355 5.095034 5.739113 4.223065 22 H 8.406179 7.321504 4.966237 5.958016 3.977343 23 H 9.245530 8.464007 6.325340 7.359516 5.448387 24 H 7.684285 7.023576 5.330056 6.309354 4.787457 25 H 6.652236 5.618396 3.641081 4.638951 3.028309 26 Br 8.496928 8.558702 7.181537 8.349512 6.660177 27 H 5.956208 5.941520 4.820516 5.987265 4.542671 28 H 6.959654 6.658987 5.025802 6.239215 4.424682 16 17 18 19 20 16 C 0.000000 17 C 1.527282 0.000000 18 C 2.542391 1.529304 0.000000 19 H 3.493517 2.180258 1.093639 0.000000 20 H 2.853683 2.177694 1.094440 1.765464 0.000000 21 H 2.768074 2.179954 1.094136 1.766361 1.766099 22 H 2.142950 1.094874 2.159357 2.474367 3.073830 23 H 2.145981 1.093199 2.162724 2.544553 2.489651 24 H 1.092892 2.167651 2.764364 3.796039 2.638440 25 H 1.095169 2.152663 2.799191 3.768290 3.247482 26 Br 3.093276 3.608110 4.819876 5.490729 4.743855 27 H 2.231968 3.527724 4.762946 5.660948 4.989121 28 H 2.243218 2.747881 4.246092 4.873366 4.751591 21 22 23 24 25 21 H 0.000000 22 H 2.556424 0.000000 23 H 3.078419 1.760761 0.000000 24 H 3.039436 3.057293 2.530887 0.000000 25 H 2.580785 2.458004 3.048624 1.762537 0.000000 26 Br 5.511582 4.181571 3.043330 2.978991 4.085560 27 H 4.948492 3.806289 3.752582 2.527867 2.566562 28 H 4.618116 2.627852 2.818816 3.044226 2.785994 26 27 28 26 Br 0.000000 27 H 2.629058 0.000000 28 H 2.659475 1.835369 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.269200 -0.203590 0.195193 2 8 0 -0.794102 0.263010 0.925256 3 6 0 -1.822440 -0.365576 0.484115 4 6 0 -3.023321 0.311914 0.054237 5 6 0 -4.126904 -0.417528 -0.418571 6 6 0 -4.108620 -1.794500 -0.497971 7 6 0 -2.949865 -2.476117 -0.079237 8 6 0 -1.851042 -1.798270 0.397464 9 1 0 -0.974173 -2.340453 0.733444 10 1 0 -2.922682 -3.561418 -0.127199 11 1 0 -4.966326 -2.343403 -0.869274 12 1 0 -5.001409 0.147965 -0.723241 13 6 0 -3.099832 1.762710 0.133579 14 8 0 -4.072429 2.446525 -0.174884 15 1 0 -2.217116 2.239483 0.594120 16 6 0 1.454305 1.129114 -0.461275 17 6 0 2.231891 2.139013 0.380184 18 6 0 2.418970 3.477972 -0.334631 19 1 0 2.889856 4.216749 0.319985 20 1 0 3.054178 3.367371 -1.218983 21 1 0 1.460607 3.889670 -0.665052 22 1 0 1.692977 2.295948 1.320233 23 1 0 3.205477 1.711443 0.633954 24 1 0 1.935718 0.987248 -1.432115 25 1 0 0.447358 1.516160 -0.650083 26 35 0 3.423394 -1.230851 -0.112553 27 1 0 0.815222 -1.006802 -0.355841 28 1 0 1.339718 -0.307305 1.257909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6770641 0.2159353 0.1682963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1100.2913068068 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.61D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999909 0.000675 0.001255 0.013420 Ang= 1.55 deg. 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. SCF Done: E(RB3LYP) = -3152.43290100 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0017 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 0.000835937 0.001225900 -0.018029380 2 8 0.002586520 -0.001673373 0.008231470 3 6 -0.003079184 0.000321492 -0.001202473 4 6 0.000980682 -0.002173361 -0.001066577 5 6 0.000387801 -0.000196163 -0.000488445 6 6 0.000012986 -0.000195849 0.000439938 7 6 -0.000386946 0.000093951 -0.000491537 8 6 0.001065882 0.000350331 0.000160552 9 1 -0.000077623 -0.000053381 -0.000104991 10 1 0.000034852 0.000020928 0.000012697 11 1 -0.000040781 0.000096323 0.000070467 12 1 -0.000013460 -0.000007637 0.000025030 13 6 -0.003276583 0.007601426 0.006138030 14 8 0.001238461 -0.003011098 -0.001730823 15 1 0.001172194 -0.002433842 -0.002500290 16 6 0.000348367 0.000582209 0.001513625 17 6 -0.000313984 -0.000135016 0.000536947 18 6 -0.000236943 -0.000023514 -0.000401888 19 1 -0.000016353 -0.000074166 -0.000243023 20 1 0.000254777 -0.000068819 0.000245551 21 1 -0.000273250 0.000121027 0.000183975 22 1 0.000051037 0.000013521 -0.000080227 23 1 -0.000485377 -0.000078512 0.000068942 24 1 0.000159147 -0.000131994 0.000166623 25 1 0.000251762 0.000077604 0.000077100 26 35 -0.000393336 -0.001212998 0.004822351 27 1 -0.000396199 -0.000141326 0.003036378 28 1 -0.000390385 0.001106336 0.000609978 ------------------------------------------------------------------- Cartesian Forces: Max 0.018029380 RMS 0.002668606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005197277 RMS 0.000960648 Search for a saddle point. Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00437 0.00182 0.00356 0.00699 0.00914 Eigenvalues --- 0.01405 0.01643 0.01682 0.01896 0.02017 Eigenvalues --- 0.02050 0.02125 0.02161 0.02191 0.02215 Eigenvalues --- 0.02241 0.02284 0.03168 0.03248 0.03555 Eigenvalues --- 0.03978 0.04458 0.04829 0.05440 0.05497 Eigenvalues --- 0.07125 0.08157 0.08262 0.08549 0.11876 Eigenvalues --- 0.12049 0.12155 0.15377 0.15990 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.18410 0.20251 0.21889 0.21957 Eigenvalues --- 0.21999 0.22000 0.22464 0.22568 0.24449 Eigenvalues --- 0.24988 0.25000 0.29184 0.29279 0.31227 Eigenvalues --- 0.33449 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34416 0.34437 0.34570 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36959 0.37646 Eigenvalues --- 0.37717 0.38909 0.42796 0.44016 0.47707 Eigenvalues --- 0.48911 0.70437 0.91815 Eigenvectors required to have negative eigenvalues: R1 R7 D35 D33 D32 1 -0.48957 -0.26546 -0.26481 -0.24950 0.20654 D34 R3 D57 D58 D63 1 0.19123 0.18254 0.15192 0.14948 0.14935 RFO step: Lambda0=6.481784970D-03 Lambda=-4.86890045D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13328888 RMS(Int)= 0.02460401 Iteration 2 RMS(Cart)= 0.03615869 RMS(Int)= 0.00195313 Iteration 3 RMS(Cart)= 0.00175566 RMS(Int)= 0.00107100 Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00107099 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22890 0.00520 0.00000 -0.07422 -0.07432 4.15459 R2 2.82911 -0.00032 0.00000 0.00778 0.00778 2.83689 R3 4.54734 -0.00497 0.00000 -0.01048 -0.01048 4.53687 R4 2.03080 -0.00025 0.00000 -0.00151 -0.00151 2.02929 R5 2.02218 0.00056 0.00000 -0.00168 -0.00156 2.02062 R6 2.42534 -0.00206 0.00000 0.00177 0.00177 2.42711 R7 4.22095 0.00264 0.00000 -0.07474 -0.07470 4.14625 R8 2.72927 0.00064 0.00000 -0.00079 -0.00079 2.72847 R9 2.71289 0.00072 0.00000 -0.00065 -0.00065 2.71224 R10 2.65473 0.00010 0.00000 -0.00027 -0.00028 2.65445 R11 2.74951 -0.00033 0.00000 0.00025 0.00025 2.74976 R12 2.60665 -0.00010 0.00000 0.00010 0.00010 2.60675 R13 2.05047 0.00002 0.00000 0.00003 0.00003 2.05051 R14 2.66086 0.00033 0.00000 -0.00059 -0.00059 2.66027 R15 2.04826 0.00000 0.00000 -0.00002 -0.00002 2.04823 R16 2.60078 -0.00033 0.00000 0.00048 0.00048 2.60126 R17 2.05357 0.00003 0.00000 -0.00005 -0.00005 2.05351 R18 2.04906 0.00006 0.00000 -0.00020 -0.00020 2.04887 R19 2.32113 0.00074 0.00000 -0.00045 -0.00045 2.32068 R20 2.08607 0.00010 0.00000 -0.00011 -0.00011 2.08596 R21 2.88614 0.00098 0.00000 0.00354 0.00354 2.88968 R22 2.06527 0.00002 0.00000 -0.00047 -0.00047 2.06480 R23 2.06957 0.00009 0.00000 -0.00125 -0.00125 2.06832 R24 2.88997 0.00015 0.00000 0.00080 0.00080 2.89077 R25 2.06901 -0.00008 0.00000 -0.00033 -0.00033 2.06868 R26 2.06585 0.00002 0.00000 -0.00019 -0.00019 2.06565 R27 2.06668 0.00003 0.00000 0.00033 0.00033 2.06701 R28 2.06819 -0.00008 0.00000 0.00066 0.00066 2.06886 R29 2.06762 -0.00000 0.00000 -0.00096 -0.00096 2.06666 A1 1.64230 -0.00079 0.00000 0.00459 0.00456 1.64686 A2 2.84427 -0.00044 0.00000 -0.00106 -0.00115 2.84312 A3 1.50437 -0.00061 0.00000 0.00488 0.00494 1.50932 A4 1.78570 0.00114 0.00000 -0.00623 -0.00629 1.77941 A5 2.08602 0.00011 0.00000 -0.00212 -0.00214 2.08389 A6 2.11017 -0.00017 0.00000 0.00112 0.00122 2.11139 A7 1.56433 0.00069 0.00000 0.00515 0.00518 1.56950 A8 1.59744 0.00054 0.00000 -0.00312 -0.00309 1.59435 A9 2.05400 -0.00061 0.00000 0.00228 0.00218 2.05618 A10 2.12292 0.00030 0.00000 -0.00739 -0.00733 2.11559 A11 2.33446 -0.00010 0.00000 0.01624 0.01646 2.35092 A12 2.13978 0.00040 0.00000 -0.00051 -0.00052 2.13926 A13 2.12409 -0.00006 0.00000 -0.00006 -0.00006 2.12402 A14 2.01929 -0.00034 0.00000 0.00060 0.00060 2.01989 A15 2.10574 0.00003 0.00000 -0.00010 -0.00010 2.10564 A16 2.08890 -0.00014 0.00000 -0.00020 -0.00020 2.08870 A17 2.08839 0.00011 0.00000 0.00026 0.00026 2.08866 A18 2.12621 0.00012 0.00000 -0.00016 -0.00016 2.12605 A19 2.04544 -0.00007 0.00000 -0.00000 -0.00000 2.04544 A20 2.11154 -0.00005 0.00000 0.00016 0.00016 2.11170 A21 2.06806 -0.00001 0.00000 0.00005 0.00005 2.06811 A22 2.11153 0.00003 0.00000 -0.00004 -0.00005 2.11148 A23 2.10358 -0.00001 0.00000 -0.00003 -0.00003 2.10355 A24 2.11955 0.00008 0.00000 0.00008 0.00008 2.11963 A25 2.08394 -0.00006 0.00000 0.00013 0.00013 2.08407 A26 2.07968 -0.00001 0.00000 -0.00025 -0.00025 2.07943 A27 2.12744 0.00013 0.00000 -0.00054 -0.00055 2.12689 A28 2.05352 -0.00018 0.00000 0.00174 0.00172 2.05524 A29 2.10216 0.00004 0.00000 -0.00130 -0.00131 2.10084 A30 2.19329 0.00063 0.00000 -0.00642 -0.01357 2.17972 A31 1.99474 0.00008 0.00000 -0.00696 -0.01419 1.98054 A32 2.09151 -0.00016 0.00000 -0.00454 -0.01211 2.07940 A33 1.99324 0.00046 0.00000 0.00341 0.00335 1.99659 A34 1.90544 -0.00005 0.00000 -0.00672 -0.00673 1.89871 A35 1.85096 -0.00038 0.00000 0.01143 0.01140 1.86237 A36 1.92942 -0.00009 0.00000 -0.00993 -0.00995 1.91947 A37 1.90648 0.00002 0.00000 0.00252 0.00245 1.90892 A38 1.87312 0.00001 0.00000 0.00006 0.00010 1.87321 A39 1.96459 0.00015 0.00000 0.00038 0.00038 1.96497 A40 1.89359 0.00009 0.00000 0.00566 0.00566 1.89925 A41 1.89937 0.00009 0.00000 0.00294 0.00294 1.90232 A42 1.91350 -0.00004 0.00000 -0.00191 -0.00192 1.91158 A43 1.91984 -0.00024 0.00000 -0.00108 -0.00109 1.91875 A44 1.87037 -0.00005 0.00000 -0.00622 -0.00623 1.86414 A45 1.94372 0.00015 0.00000 0.00007 0.00007 1.94378 A46 1.93929 -0.00002 0.00000 0.00057 0.00057 1.93986 A47 1.94276 -0.00009 0.00000 -0.00086 -0.00086 1.94191 A48 1.87762 -0.00001 0.00000 -0.00114 -0.00114 1.87648 A49 1.87939 -0.00006 0.00000 0.00243 0.00243 1.88182 A50 1.87798 0.00003 0.00000 -0.00106 -0.00106 1.87692 D1 1.99154 0.00053 0.00000 -0.04568 -0.04558 1.94596 D2 -1.42093 -0.00032 0.00000 -0.07917 -0.07916 -1.50010 D3 -0.09171 0.00041 0.00000 -0.04361 -0.04353 -0.13524 D4 1.70588 -0.00028 0.00000 -0.00069 -0.00071 1.70517 D5 -2.40763 -0.00011 0.00000 -0.01654 -0.01656 -2.42419 D6 -0.39448 -0.00032 0.00000 -0.01375 -0.01380 -0.40828 D7 -1.35539 0.00010 0.00000 0.00918 0.00920 -1.34619 D8 0.81429 0.00027 0.00000 -0.00666 -0.00665 0.80764 D9 2.82744 0.00006 0.00000 -0.00388 -0.00390 2.82354 D10 -3.04243 -0.00142 0.00000 0.00741 0.00742 -3.03501 D11 -0.87275 -0.00125 0.00000 -0.00844 -0.00843 -0.88118 D12 1.14039 -0.00146 0.00000 -0.00565 -0.00568 1.13472 D13 0.37856 0.00142 0.00000 0.00177 0.00181 0.38037 D14 2.54824 0.00160 0.00000 -0.01408 -0.01404 2.53420 D15 -1.72180 0.00139 0.00000 -0.01129 -0.01129 -1.73308 D16 -2.31288 -0.00024 0.00000 0.00821 0.00798 -2.30490 D17 0.83717 -0.00031 0.00000 0.00426 0.00403 0.84120 D18 -2.86770 -0.00007 0.00000 0.00852 0.00875 -2.85895 D19 0.28235 -0.00013 0.00000 0.00456 0.00480 0.28715 D20 -3.13857 -0.00012 0.00000 -0.00611 -0.00611 3.13851 D21 -0.01595 -0.00008 0.00000 -0.00814 -0.00814 -0.02409 D22 -0.00497 -0.00005 0.00000 -0.00238 -0.00238 -0.00735 D23 3.11765 -0.00001 0.00000 -0.00441 -0.00441 3.11324 D24 -3.13762 0.00003 0.00000 0.00767 0.00767 -3.12995 D25 0.01594 0.00002 0.00000 0.01754 0.01754 0.03348 D26 0.01188 -0.00004 0.00000 0.00398 0.00398 0.01586 D27 -3.11774 -0.00005 0.00000 0.01385 0.01385 -3.10389 D28 -0.00583 0.00015 0.00000 -0.00222 -0.00223 -0.00806 D29 3.13752 0.00001 0.00000 -0.00083 -0.00083 3.13669 D30 -3.12846 0.00011 0.00000 -0.00019 -0.00019 -3.12864 D31 0.01489 -0.00003 0.00000 0.00121 0.00121 0.01610 D32 -3.11426 -0.00342 0.00000 0.11104 0.11003 -3.00423 D33 -0.06506 0.00348 0.00000 -0.11580 -0.11478 -0.17984 D34 0.00855 -0.00338 0.00000 0.10903 0.10801 0.11656 D35 3.05776 0.00352 0.00000 -0.11782 -0.11680 2.94095 D36 0.00993 -0.00015 0.00000 0.00526 0.00526 0.01519 D37 -3.13662 -0.00014 0.00000 0.00036 0.00037 -3.13625 D38 -3.13349 -0.00000 0.00000 0.00381 0.00381 -3.12968 D39 0.00316 0.00001 0.00000 -0.00109 -0.00109 0.00207 D40 -0.00295 0.00006 0.00000 -0.00364 -0.00364 -0.00659 D41 3.13226 0.00005 0.00000 -0.00894 -0.00894 3.12331 D42 -3.13962 0.00005 0.00000 0.00123 0.00123 -3.13839 D43 -0.00441 0.00004 0.00000 -0.00407 -0.00407 -0.00848 D44 -0.00826 0.00003 0.00000 -0.00106 -0.00106 -0.00932 D45 3.12104 0.00004 0.00000 -0.01118 -0.01117 3.10988 D46 3.13971 0.00005 0.00000 0.00423 0.00422 -3.13926 D47 -0.01418 0.00005 0.00000 -0.00589 -0.00588 -0.02006 D48 3.12499 0.00009 0.00000 0.22940 0.22940 -2.92880 D49 -1.03741 0.00019 0.00000 0.23115 0.23116 -0.80625 D50 0.99212 0.00023 0.00000 0.22845 0.22845 1.22058 D51 0.96818 -0.00012 0.00000 0.24360 0.24360 1.21177 D52 3.08897 -0.00001 0.00000 0.24536 0.24536 -2.94886 D53 -1.16468 0.00002 0.00000 0.24265 0.24265 -0.92204 D54 -1.08912 -0.00009 0.00000 0.24788 0.24788 -0.84124 D55 1.03167 0.00002 0.00000 0.24964 0.24964 1.28131 D56 3.06120 0.00005 0.00000 0.24693 0.24693 -2.97505 D57 3.04386 0.00021 0.00000 0.26416 0.26416 -2.97517 D58 -1.14640 0.00028 0.00000 0.26314 0.26314 -0.88326 D59 0.94634 0.00025 0.00000 0.26161 0.26161 1.20795 D60 0.93443 0.00003 0.00000 0.25805 0.25805 1.19248 D61 3.02736 0.00010 0.00000 0.25703 0.25703 -2.99880 D62 -1.16309 0.00006 0.00000 0.25550 0.25550 -0.90758 D63 -1.11806 0.00026 0.00000 0.26741 0.26741 -0.85066 D64 0.97486 0.00033 0.00000 0.26639 0.26639 1.24125 D65 3.06761 0.00029 0.00000 0.26486 0.26486 -2.95072 Item Value Threshold Converged? Maximum Force 0.005197 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.947588 0.001800 NO RMS Displacement 0.158946 0.001200 NO Predicted change in Energy= 1.228673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008569 0.009700 -0.169726 2 8 0 0.025578 -0.069489 2.027294 3 6 0 1.128155 -0.046840 2.685638 4 6 0 1.416879 -0.978138 3.750537 5 6 0 2.638260 -0.919057 4.441807 6 6 0 3.605748 0.013558 4.130315 7 6 0 3.341637 0.937201 3.101287 8 6 0 2.153203 0.918338 2.406952 9 1 0 1.956106 1.656364 1.637543 10 1 0 4.086438 1.689236 2.855172 11 1 0 4.545569 0.043835 4.669400 12 1 0 2.794690 -1.642825 5.234959 13 6 0 0.422457 -1.970838 4.128706 14 8 0 0.507351 -2.714668 5.102164 15 1 0 -0.565151 -1.802663 3.665228 16 6 0 -0.481542 -1.400078 -0.330895 17 6 0 -1.988783 -1.522719 -0.557831 18 6 0 -2.488417 -2.961989 -0.420239 19 1 0 -3.527669 -3.056200 -0.748127 20 1 0 -1.888175 -3.648076 -1.026507 21 1 0 -2.432462 -3.303776 0.617102 22 1 0 -2.507739 -0.884632 0.164592 23 1 0 -2.231481 -1.137321 -1.551524 24 1 0 0.059612 -1.868559 -1.156457 25 1 0 -0.207387 -1.934989 0.583795 26 35 0 0.010929 0.797599 -2.437564 27 1 0 1.064045 0.196695 -0.105132 28 1 0 -0.655927 0.792634 0.128247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.198513 0.000000 3 C 3.067535 1.284370 0.000000 4 C 4.281077 2.393935 1.443845 0.000000 5 C 5.389258 3.657560 2.474936 1.404677 0.000000 6 C 5.606252 4.152976 2.868659 2.432867 1.379431 7 C 4.761210 3.628104 2.457764 2.791907 2.395292 8 C 3.473377 2.376286 1.435256 2.438036 2.784229 9 H 3.125799 2.618667 2.164465 3.419958 3.868078 10 H 5.347883 4.502119 3.434259 3.878544 3.379026 11 H 6.633451 5.236782 3.952499 3.417227 2.148671 12 H 6.301106 4.520231 3.438539 2.131592 1.085082 13 C 4.750826 2.861568 2.506436 1.455108 2.472663 14 O 5.955147 4.084592 3.652711 2.381107 2.863750 15 H 4.280267 2.456762 2.628649 2.148385 3.412576 16 C 1.501219 2.754758 3.677207 4.521075 5.722170 17 C 2.547224 3.585024 4.734301 5.518798 6.838882 18 C 3.889555 4.547213 5.587858 6.048336 7.354990 19 H 4.715853 5.408231 6.521019 7.000348 8.337954 20 H 4.208449 5.078822 5.987251 6.393129 7.605171 21 H 4.190090 4.300141 5.250187 5.481280 6.784355 22 H 2.691358 3.248355 4.503031 5.316988 6.691566 23 H 2.871036 4.363773 5.516325 6.437990 7.725415 24 H 2.122286 3.657059 4.384306 5.168521 6.236308 25 H 2.096723 2.370243 3.125143 3.685384 4.900416 26 Br 2.400808 4.548298 5.311164 6.589577 7.561449 27 H 1.073857 2.386736 2.802109 4.046098 4.939404 28 H 1.069266 2.194103 3.229228 4.533558 5.691077 6 7 8 9 10 6 C 0.000000 7 C 1.407753 0.000000 8 C 2.428681 1.376529 0.000000 9 H 3.410871 2.139963 1.084214 0.000000 10 H 2.159849 1.086672 2.128985 2.453980 0.000000 11 H 1.083879 2.169455 3.406881 4.300898 2.491900 12 H 2.149804 3.392380 3.868939 4.952704 4.293557 13 C 3.751156 4.246633 3.782494 4.659889 5.333178 14 O 4.241199 5.037145 4.813702 5.762674 6.103540 15 H 4.572894 4.804985 4.046796 4.736360 5.872548 16 C 6.213429 5.644417 4.451151 4.377066 6.368777 17 C 7.459064 6.917639 5.648429 5.521628 7.672910 18 C 8.167023 7.848207 6.677918 6.731823 8.694304 19 H 9.171055 8.829077 7.617335 7.613899 9.668378 20 H 8.377564 8.087916 6.998109 7.071969 8.902265 21 H 7.733521 7.582696 6.485225 6.701031 8.510886 22 H 7.342235 6.794001 5.477523 5.343421 7.572792 23 H 8.226850 7.550625 6.254656 5.959086 8.205150 24 H 6.638328 6.064021 4.984757 4.881414 6.705698 25 H 5.560093 5.213713 4.127682 4.323066 6.060617 26 Br 7.528245 6.464671 5.298420 4.596486 6.739276 27 H 4.942955 4.002111 2.831537 2.441991 4.486194 28 H 5.897913 4.984013 3.619325 3.137948 5.543468 11 12 13 14 15 11 H 0.000000 12 H 2.496048 0.000000 13 C 4.620748 2.637969 0.000000 14 O 4.909565 2.529506 1.228051 0.000000 15 H 5.526063 3.711891 1.103840 2.011665 0.000000 16 C 7.235999 6.463076 4.585959 5.676635 4.017221 17 C 8.513271 7.513485 5.289472 6.299759 4.465347 18 C 9.187838 7.850648 5.490762 6.287505 4.661977 19 H 10.204753 8.818570 6.369066 7.115050 5.461280 20 H 9.352360 8.071940 5.893078 6.646082 5.212324 21 H 8.736162 7.169831 4.717907 5.394935 3.877017 22 H 8.420480 7.375583 5.047780 6.067900 4.107418 23 H 9.274882 8.460159 6.324804 7.366192 5.516688 24 H 7.597478 6.955703 5.298590 6.331406 4.862440 25 H 6.572556 5.543568 3.600608 4.640517 3.104953 26 Br 8.464045 8.518956 7.137891 8.332463 6.658626 27 H 5.911052 5.907245 4.799502 5.991817 4.568077 28 H 6.945382 6.626970 4.980297 6.196308 4.387943 16 17 18 19 20 16 C 0.000000 17 C 1.529155 0.000000 18 C 2.544621 1.529727 0.000000 19 H 3.492236 2.180814 1.093815 0.000000 20 H 2.741531 2.178744 1.094791 1.765149 0.000000 21 H 2.885976 2.179331 1.093630 1.767660 1.765288 22 H 2.148643 1.094698 2.158197 2.566909 3.072328 23 H 2.149712 1.093097 2.162230 2.451051 2.587933 24 H 1.092646 2.161916 2.868808 3.800764 2.641485 25 H 1.094509 2.155609 2.695536 3.749054 2.890120 26 Br 3.083888 3.593900 4.944778 5.497967 5.036040 27 H 2.233717 3.532857 4.764092 5.663798 4.934248 28 H 2.247045 2.758273 4.213794 4.881440 4.750979 21 22 23 24 25 21 H 0.000000 22 H 2.462253 0.000000 23 H 3.071948 1.756481 0.000000 24 H 3.378727 3.050340 2.437190 0.000000 25 H 2.612594 2.563318 3.048413 1.761868 0.000000 26 Br 5.667665 3.993094 3.091502 2.958378 4.079621 27 H 5.000048 3.741612 3.838247 2.525756 2.575895 28 H 4.491730 2.498750 3.004784 3.040462 2.801543 26 27 28 26 Br 0.000000 27 H 2.628759 0.000000 28 H 2.651058 1.835188 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.272555 -0.203559 0.196459 2 8 0 -0.752910 0.239470 0.927671 3 6 0 -1.775657 -0.396284 0.481116 4 6 0 -2.979268 0.273626 0.048414 5 6 0 -4.073119 -0.461987 -0.436850 6 6 0 -4.040939 -1.837998 -0.528421 7 6 0 -2.880562 -2.512393 -0.103582 8 6 0 -1.791432 -1.828368 0.387066 9 1 0 -0.917900 -2.367015 0.736813 10 1 0 -2.845657 -3.597374 -0.153124 11 1 0 -4.891125 -2.391800 -0.909576 12 1 0 -4.950910 0.097928 -0.742434 13 6 0 -3.069739 1.723010 0.140281 14 8 0 -4.087463 2.377900 -0.068204 15 1 0 -2.244965 2.179578 0.714525 16 6 0 1.428137 1.110839 -0.511927 17 6 0 2.199160 2.167684 0.279854 18 6 0 2.081465 3.563740 -0.334346 19 1 0 2.768587 4.268386 0.142904 20 1 0 2.317482 3.546121 -1.403249 21 1 0 1.067817 3.960034 -0.227129 22 1 0 1.819570 2.186435 1.306462 23 1 0 3.250231 1.872962 0.336840 24 1 0 1.915170 0.936421 -1.474346 25 1 0 0.418110 1.477875 -0.719483 26 35 0 3.445877 -1.182756 -0.089418 27 1 0 0.831792 -1.033516 -0.323222 28 1 0 1.355489 -0.268411 1.260530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6766398 0.2198782 0.1706259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1104.2582839522 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.62D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999942 -0.000984 -0.001842 -0.010568 Ang= -1.23 deg. 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. SCF Done: E(RB3LYP) = -3152.42796825 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0017 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 -0.000383108 -0.000403804 -0.016611266 2 8 0.002662858 -0.002002730 0.010247534 3 6 -0.002129584 -0.000433656 -0.001705595 4 6 0.004680312 -0.005748924 -0.006833700 5 6 0.000819641 -0.000737972 -0.001055301 6 6 -0.000276764 0.000084182 0.000762442 7 6 -0.000444379 0.000329750 -0.000433171 8 6 0.000627293 0.001013355 0.001136969 9 1 0.000008496 -0.000324575 -0.000440495 10 1 0.000135198 -0.000133381 -0.000139386 11 1 -0.000072417 0.000150201 0.000144629 12 1 0.000009672 0.000014038 -0.000035946 13 6 -0.011117043 0.026521548 0.022835343 14 8 0.003912800 -0.011645500 -0.005708741 15 1 0.002145029 -0.008761769 -0.009159118 16 6 -0.000086136 0.001615662 0.000708136 17 6 -0.000430231 0.000134725 -0.000208728 18 6 -0.000132670 -0.000260976 -0.000220774 19 1 -0.000120191 -0.000039153 0.000496744 20 1 -0.000353765 0.000058294 -0.000348231 21 1 0.000517342 -0.000253909 -0.000202981 22 1 -0.000299483 -0.000405264 0.000096437 23 1 0.000363908 0.000588030 0.000261889 24 1 0.000409398 -0.000959011 0.000637352 25 1 0.000264667 0.001071315 0.000740087 26 35 -0.000082205 -0.000767492 0.003143694 27 1 0.000054449 -0.000027694 0.002219447 28 1 -0.000683087 0.001324712 -0.000327270 ------------------------------------------------------------------- Cartesian Forces: Max 0.026521548 RMS 0.005154350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012543852 RMS 0.002292307 Search for a saddle point. Step number 6 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00597 0.00234 0.00375 0.00697 0.00912 Eigenvalues --- 0.01405 0.01645 0.01687 0.01956 0.02034 Eigenvalues --- 0.02055 0.02129 0.02166 0.02193 0.02215 Eigenvalues --- 0.02274 0.03167 0.03246 0.03327 0.03556 Eigenvalues --- 0.03990 0.04458 0.04829 0.05440 0.05497 Eigenvalues --- 0.07126 0.08158 0.08262 0.08545 0.11878 Eigenvalues --- 0.12050 0.12155 0.15402 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.18415 0.20193 0.21891 0.21963 Eigenvalues --- 0.21999 0.22009 0.22385 0.22467 0.24449 Eigenvalues --- 0.24989 0.25000 0.29184 0.29279 0.31230 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34423 0.34437 0.34570 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36959 0.37646 Eigenvalues --- 0.37720 0.38909 0.42797 0.44016 0.47707 Eigenvalues --- 0.48911 0.70439 0.91824 Eigenvectors required to have negative eigenvalues: R1 D48 D49 D63 D64 1 0.28257 0.20870 0.20466 0.20179 0.20108 D50 D60 D65 D61 D62 1 0.20079 0.20042 0.20038 0.19971 0.19902 RFO step: Lambda0=8.199264636D-03 Lambda=-1.50454949D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13032821 RMS(Int)= 0.01779781 Iteration 2 RMS(Cart)= 0.02610159 RMS(Int)= 0.00101635 Iteration 3 RMS(Cart)= 0.00086420 RMS(Int)= 0.00068347 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00068347 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15459 0.00660 0.00000 0.05048 0.05035 4.20494 R2 2.83689 -0.00171 0.00000 -0.00680 -0.00680 2.83010 R3 4.53687 -0.00322 0.00000 -0.00991 -0.00991 4.52696 R4 2.02929 0.00018 0.00000 0.00026 0.00026 2.02956 R5 2.02062 0.00043 0.00000 0.00232 0.00242 2.02304 R6 2.42711 -0.00178 0.00000 -0.00331 -0.00331 2.42380 R7 4.14625 0.00351 0.00000 0.05862 0.05871 4.20496 R8 2.72847 0.00043 0.00000 0.00150 0.00150 2.72997 R9 2.71224 0.00061 0.00000 0.00150 0.00150 2.71374 R10 2.65445 0.00014 0.00000 0.00031 0.00031 2.65477 R11 2.74976 0.00136 0.00000 -0.00029 -0.00029 2.74946 R12 2.60675 -0.00009 0.00000 -0.00026 -0.00026 2.60649 R13 2.05051 -0.00003 0.00000 0.00000 0.00000 2.05051 R14 2.66027 0.00038 0.00000 0.00089 0.00089 2.66115 R15 2.04823 0.00001 0.00000 0.00001 0.00001 2.04825 R16 2.60126 -0.00038 0.00000 -0.00082 -0.00082 2.60044 R17 2.05351 0.00003 0.00000 0.00008 0.00008 2.05359 R18 2.04887 0.00009 0.00000 0.00026 0.00026 2.04913 R19 2.32068 0.00280 0.00000 0.00114 0.00114 2.32182 R20 2.08596 0.00059 0.00000 0.00044 0.00044 2.08639 R21 2.88968 0.00048 0.00000 -0.00012 -0.00012 2.88956 R22 2.06480 0.00013 0.00000 0.00045 0.00045 2.06525 R23 2.06832 0.00016 0.00000 0.00084 0.00084 2.06916 R24 2.89077 0.00047 0.00000 -0.00001 -0.00001 2.89076 R25 2.06868 -0.00003 0.00000 0.00029 0.00029 2.06897 R26 2.06565 -0.00011 0.00000 0.00011 0.00011 2.06577 R27 2.06701 -0.00003 0.00000 -0.00023 -0.00023 2.06678 R28 2.06886 -0.00004 0.00000 -0.00087 -0.00087 2.06799 R29 2.06666 -0.00009 0.00000 0.00098 0.00098 2.06764 A1 1.64686 -0.00056 0.00000 -0.00269 -0.00283 1.64402 A2 2.84312 -0.00070 0.00000 0.00120 0.00091 2.84403 A3 1.50932 -0.00032 0.00000 -0.01075 -0.01065 1.49866 A4 1.77941 0.00116 0.00000 0.00729 0.00710 1.78651 A5 2.08389 0.00015 0.00000 0.00306 0.00304 2.08693 A6 2.11139 -0.00009 0.00000 -0.00165 -0.00158 2.10981 A7 1.56950 0.00032 0.00000 -0.00859 -0.00852 1.56098 A8 1.59435 0.00051 0.00000 0.00656 0.00667 1.60102 A9 2.05618 -0.00062 0.00000 -0.00298 -0.00306 2.05312 A10 2.11559 0.00069 0.00000 0.00675 0.00686 2.12244 A11 2.35092 0.00015 0.00000 -0.01419 -0.01407 2.33685 A12 2.13926 0.00013 0.00000 0.00115 0.00115 2.14042 A13 2.12402 0.00007 0.00000 -0.00024 -0.00024 2.12378 A14 2.01989 -0.00020 0.00000 -0.00091 -0.00091 2.01898 A15 2.10564 -0.00006 0.00000 0.00004 0.00004 2.10567 A16 2.08870 -0.00027 0.00000 -0.00032 -0.00032 2.08838 A17 2.08866 0.00033 0.00000 0.00023 0.00023 2.08888 A18 2.12605 0.00010 0.00000 0.00037 0.00036 2.12641 A19 2.04544 -0.00004 0.00000 -0.00022 -0.00022 2.04522 A20 2.11170 -0.00006 0.00000 -0.00014 -0.00014 2.11156 A21 2.06811 0.00004 0.00000 -0.00009 -0.00009 2.06802 A22 2.11148 -0.00001 0.00000 0.00011 0.00011 2.11159 A23 2.10355 -0.00003 0.00000 -0.00001 -0.00001 2.10354 A24 2.11963 -0.00002 0.00000 0.00005 0.00005 2.11969 A25 2.08407 -0.00002 0.00000 -0.00018 -0.00018 2.08388 A26 2.07943 0.00004 0.00000 0.00014 0.00014 2.07957 A27 2.12689 0.00014 0.00000 0.00057 0.00057 2.12746 A28 2.05524 -0.00027 0.00000 -0.00163 -0.00164 2.05361 A29 2.10084 0.00013 0.00000 0.00115 0.00115 2.10199 A30 2.17972 0.00507 0.00000 0.01857 0.01388 2.19360 A31 1.98054 0.00319 0.00000 0.01742 0.01272 1.99327 A32 2.07940 -0.00118 0.00000 0.01332 0.00858 2.08798 A33 1.99659 0.00039 0.00000 -0.00178 -0.00180 1.99479 A34 1.89871 0.00007 0.00000 0.00325 0.00324 1.90195 A35 1.86237 -0.00073 0.00000 -0.00880 -0.00881 1.85355 A36 1.91947 0.00007 0.00000 0.00617 0.00616 1.92563 A37 1.90892 0.00015 0.00000 0.00012 0.00008 1.90900 A38 1.87321 0.00001 0.00000 0.00078 0.00078 1.87400 A39 1.96497 -0.00012 0.00000 0.00016 0.00016 1.96513 A40 1.89925 -0.00005 0.00000 -0.00166 -0.00166 1.89760 A41 1.90232 0.00004 0.00000 -0.00259 -0.00259 1.89972 A42 1.91158 0.00005 0.00000 0.00241 0.00241 1.91399 A43 1.91875 0.00014 0.00000 -0.00218 -0.00218 1.91657 A44 1.86414 -0.00006 0.00000 0.00406 0.00406 1.86819 A45 1.94378 0.00019 0.00000 0.00089 0.00089 1.94467 A46 1.93986 -0.00001 0.00000 -0.00087 -0.00087 1.93899 A47 1.94191 0.00008 0.00000 0.00053 0.00053 1.94243 A48 1.87648 -0.00010 0.00000 0.00145 0.00145 1.87793 A49 1.88182 -0.00009 0.00000 -0.00282 -0.00282 1.87900 A50 1.87692 -0.00009 0.00000 0.00079 0.00079 1.87771 D1 1.94596 0.00051 0.00000 0.04173 0.04183 1.98779 D2 -1.50010 -0.00020 0.00000 0.10579 0.10579 -1.39431 D3 -0.13524 0.00036 0.00000 0.03915 0.03919 -0.09606 D4 1.70517 -0.00056 0.00000 0.02450 0.02450 1.72967 D5 -2.42419 -0.00014 0.00000 0.03378 0.03378 -2.39041 D6 -0.40828 -0.00047 0.00000 0.03172 0.03170 -0.37658 D7 -1.34619 -0.00013 0.00000 0.00584 0.00582 -1.34037 D8 0.80764 0.00029 0.00000 0.01512 0.01510 0.82274 D9 2.82354 -0.00004 0.00000 0.01306 0.01303 2.83657 D10 -3.03501 -0.00123 0.00000 0.01081 0.01082 -3.02419 D11 -0.88118 -0.00082 0.00000 0.02010 0.02010 -0.86108 D12 1.13472 -0.00115 0.00000 0.01804 0.01803 1.15274 D13 0.38037 0.00120 0.00000 0.01791 0.01794 0.39831 D14 2.53420 0.00162 0.00000 0.02719 0.02722 2.56142 D15 -1.73308 0.00129 0.00000 0.02513 0.02515 -1.70793 D16 -2.30490 -0.00032 0.00000 0.00182 0.00161 -2.30329 D17 0.84120 -0.00014 0.00000 0.00126 0.00106 0.84226 D18 -2.85895 -0.00012 0.00000 -0.00174 -0.00154 -2.86049 D19 0.28715 0.00005 0.00000 -0.00230 -0.00209 0.28506 D20 3.13851 -0.00019 0.00000 -0.00300 -0.00299 3.13551 D21 -0.02409 -0.00024 0.00000 -0.00577 -0.00577 -0.02986 D22 -0.00735 -0.00035 0.00000 -0.00247 -0.00247 -0.00981 D23 3.11324 -0.00040 0.00000 -0.00524 -0.00524 3.10800 D24 -3.12995 -0.00006 0.00000 0.00123 0.00123 -3.12872 D25 0.03348 -0.00032 0.00000 -0.00342 -0.00342 0.03006 D26 0.01586 0.00010 0.00000 0.00070 0.00070 0.01657 D27 -3.10389 -0.00016 0.00000 -0.00395 -0.00394 -3.10784 D28 -0.00806 0.00052 0.00000 0.00392 0.00392 -0.00414 D29 3.13669 0.00009 0.00000 0.00070 0.00070 3.13740 D30 -3.12864 0.00057 0.00000 0.00670 0.00670 -3.12194 D31 0.01610 0.00015 0.00000 0.00349 0.00349 0.01959 D32 -3.00423 -0.01249 0.00000 -0.09452 -0.09480 -3.09903 D33 -0.17984 0.01231 0.00000 0.08236 0.08264 -0.09720 D34 0.11656 -0.01254 0.00000 -0.09727 -0.09755 0.01901 D35 2.94095 0.01226 0.00000 0.07961 0.07989 3.02084 D36 0.01519 -0.00039 0.00000 -0.00334 -0.00334 0.01185 D37 -3.13625 -0.00031 0.00000 -0.00204 -0.00204 -3.13829 D38 -3.12968 0.00006 0.00000 -0.00000 -0.00000 -3.12969 D39 0.00207 0.00014 0.00000 0.00130 0.00130 0.00337 D40 -0.00659 0.00012 0.00000 0.00150 0.00150 -0.00509 D41 3.12331 0.00026 0.00000 0.00302 0.00302 3.12633 D42 -3.13839 0.00004 0.00000 0.00020 0.00020 -3.13819 D43 -0.00848 0.00018 0.00000 0.00172 0.00172 -0.00676 D44 -0.00932 0.00001 0.00000 -0.00024 -0.00024 -0.00956 D45 3.10988 0.00028 0.00000 0.00449 0.00450 3.11437 D46 -3.13926 -0.00012 0.00000 -0.00176 -0.00176 -3.14101 D47 -0.02006 0.00014 0.00000 0.00298 0.00298 -0.01708 D48 -2.92880 -0.00005 0.00000 -0.22599 -0.22599 3.12840 D49 -0.80625 -0.00010 0.00000 -0.22400 -0.22399 -1.03024 D50 1.22058 -0.00018 0.00000 -0.22149 -0.22149 0.99909 D51 1.21177 -0.00048 0.00000 -0.23374 -0.23374 0.97803 D52 -2.94886 -0.00053 0.00000 -0.23174 -0.23174 3.10258 D53 -0.92204 -0.00061 0.00000 -0.22924 -0.22924 -1.15128 D54 -0.84124 -0.00063 0.00000 -0.23838 -0.23838 -1.07963 D55 1.28131 -0.00068 0.00000 -0.23638 -0.23638 1.04492 D56 -2.97505 -0.00076 0.00000 -0.23388 -0.23388 3.07425 D57 -2.97517 -0.00038 0.00000 -0.23331 -0.23331 3.07471 D58 -0.88326 -0.00038 0.00000 -0.23146 -0.23146 -1.11472 D59 1.20795 -0.00044 0.00000 -0.23069 -0.23069 0.97726 D60 1.19248 -0.00026 0.00000 -0.23300 -0.23300 0.95949 D61 -2.99880 -0.00027 0.00000 -0.23115 -0.23115 3.05324 D62 -0.90758 -0.00033 0.00000 -0.23038 -0.23038 -1.13796 D63 -0.85066 -0.00031 0.00000 -0.23807 -0.23807 -1.08872 D64 1.24125 -0.00031 0.00000 -0.23622 -0.23622 1.00503 D65 -2.95072 -0.00038 0.00000 -0.23545 -0.23545 3.09701 Item Value Threshold Converged? Maximum Force 0.012544 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.905195 0.001800 NO RMS Displacement 0.148071 0.001200 NO Predicted change in Energy=-4.434467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018159 -0.064964 -0.160559 2 8 0 0.052633 -0.074665 2.064309 3 6 0 1.154263 -0.030546 2.719729 4 6 0 1.447146 -0.928790 3.812596 5 6 0 2.671099 -0.848166 4.497447 6 6 0 3.635654 0.077162 4.157068 7 6 0 3.367663 0.969264 3.100932 8 6 0 2.178098 0.927740 2.410393 9 1 0 1.978717 1.638902 1.616467 10 1 0 4.111444 1.713709 2.829755 11 1 0 4.576570 0.125238 4.692953 12 1 0 2.830537 -1.547496 5.311648 13 6 0 0.452772 -1.906803 4.226846 14 8 0 0.567348 -2.692274 5.164661 15 1 0 -0.517708 -1.812938 3.708840 16 6 0 -0.529121 -1.454882 -0.267723 17 6 0 -2.037391 -1.520100 -0.510595 18 6 0 -2.551593 -2.955689 -0.631966 19 1 0 -3.639828 -2.982600 -0.737714 20 1 0 -2.121844 -3.455478 -1.505516 21 1 0 -2.289085 -3.547661 0.249975 22 1 0 -2.548516 -1.014251 0.314975 23 1 0 -2.272698 -0.963988 -1.421836 24 1 0 0.006083 -1.987574 -1.057783 25 1 0 -0.291882 -1.950489 0.679386 26 35 0 0.076128 0.641140 -2.448963 27 1 0 1.080092 0.083265 -0.098953 28 1 0 -0.614248 0.755238 0.110362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.225156 0.000000 3 C 3.096446 1.282619 0.000000 4 C 4.309775 2.393889 1.444639 0.000000 5 C 5.417427 3.657161 2.475798 1.404843 0.000000 6 C 5.634570 4.152196 2.869642 2.433140 1.379295 7 C 4.788124 3.626817 2.458470 2.792394 2.395518 8 C 3.501513 2.375330 1.436049 2.438682 2.784364 9 H 3.147185 2.616616 2.164248 3.420321 3.868455 10 H 5.372210 4.500904 3.435033 3.879081 3.379200 11 H 6.661222 5.236005 3.953488 3.417500 2.148618 12 H 6.328698 4.520088 3.439342 2.131601 1.085084 13 C 4.778136 2.862413 2.506757 1.454954 2.472835 14 O 5.963416 4.090109 3.661552 2.389979 2.876053 15 H 4.279581 2.459952 2.636428 2.157112 3.423620 16 C 1.497622 2.771608 3.713137 4.564144 5.772033 17 C 2.542682 3.617680 4.779165 5.584051 6.906653 18 C 3.896427 4.727810 5.789965 6.312873 7.617680 19 H 4.714507 5.471900 6.606954 7.127465 8.472929 20 H 4.228960 5.376048 6.349467 6.885067 8.112086 21 H 4.197749 4.564773 5.506944 5.788797 7.066238 22 H 2.777607 3.272456 4.523394 5.310929 6.690668 23 H 2.765337 4.283837 5.456000 6.421663 7.713135 24 H 2.121694 3.661809 4.406571 5.188282 6.265871 25 H 2.087304 2.356994 3.152859 3.726271 4.957012 26 Br 2.395566 4.569743 5.322491 6.599356 7.563367 27 H 1.073997 2.400066 2.821954 4.056994 4.952349 28 H 1.070545 2.225169 3.248674 4.559806 5.710597 6 7 8 9 10 6 C 0.000000 7 C 1.408222 0.000000 8 C 2.428750 1.376094 0.000000 9 H 3.411616 2.140379 1.084354 0.000000 10 H 2.160190 1.086713 2.128718 2.454829 0.000000 11 H 1.083885 2.169878 3.406870 4.301719 2.492206 12 H 2.149601 3.392617 3.869076 4.953089 4.293713 13 C 3.751230 4.246885 3.782973 4.659894 5.333465 14 O 4.254353 5.050505 4.825454 5.774143 6.117605 15 H 4.585172 4.817293 4.057666 4.746090 5.885497 16 C 6.266681 5.692912 4.492018 4.405783 6.416322 17 C 7.518096 6.960939 5.682820 5.534692 7.708673 18 C 8.391368 8.023552 6.834248 6.832967 8.842107 19 H 9.287286 8.913886 7.684374 7.646470 9.739834 20 H 8.814373 8.422136 7.282612 7.246660 9.185257 21 H 7.969144 7.780062 6.682241 6.854333 8.677791 22 H 7.361849 6.833525 5.522951 5.406380 7.623710 23 H 8.192483 7.483753 6.170429 5.837881 8.124245 24 H 6.680687 6.110484 5.024435 4.918762 6.757694 25 H 5.624161 5.270780 4.169100 4.349422 6.118801 26 Br 7.525154 6.460898 5.302241 4.598163 6.730457 27 H 4.964338 4.032027 2.866282 2.483989 4.519378 28 H 5.907392 4.984469 3.621753 3.126129 5.535877 11 12 13 14 15 11 H 0.000000 12 H 2.495888 0.000000 13 C 4.620840 2.638117 0.000000 14 O 4.922880 2.540501 1.228654 0.000000 15 H 5.538653 3.721585 1.104070 2.017422 0.000000 16 C 7.291994 6.513468 4.622716 5.678396 3.992667 17 C 8.574878 7.589201 5.365985 6.353517 4.494310 18 C 9.415816 8.141061 5.808134 6.587721 4.927998 19 H 10.327633 8.973290 6.523310 7.254147 5.557661 20 H 9.803637 8.639455 6.472017 7.232253 5.697429 21 H 8.964791 7.472063 5.101539 5.748481 4.255677 22 H 8.439905 7.361066 5.010700 6.003651 4.034898 23 H 9.246055 8.468960 6.342294 7.377992 5.488583 24 H 7.643578 6.981465 5.304088 6.287322 4.798494 25 H 6.642229 5.600871 3.625037 4.626685 3.040972 26 Br 8.457370 8.520797 7.155439 8.325876 6.655350 27 H 5.932073 5.915914 4.802753 5.972617 4.543989 28 H 6.952815 6.650000 5.017014 6.231167 4.421979 16 17 18 19 20 16 C 0.000000 17 C 1.529090 0.000000 18 C 2.544698 1.529723 0.000000 19 H 3.497329 2.181351 1.093691 0.000000 20 H 2.840999 2.177771 1.094332 1.765618 0.000000 21 H 2.783022 2.180096 1.094148 1.766163 1.765847 22 H 2.147475 1.094850 2.160067 2.484656 3.075032 23 H 2.147792 1.093156 2.160683 2.532165 2.497455 24 H 1.092885 2.166502 2.767721 3.792781 2.623601 25 H 1.094954 2.155943 2.799351 3.779175 3.222971 26 Br 3.085035 3.590988 4.810777 5.465180 4.743780 27 H 2.232475 3.529721 4.765342 5.664379 4.975290 28 H 2.243842 2.754648 4.251510 4.883114 4.755421 21 22 23 24 25 21 H 0.000000 22 H 2.547488 0.000000 23 H 3.077432 1.759293 0.000000 24 H 3.067882 3.059052 2.524501 0.000000 25 H 2.593101 2.470169 3.051548 1.762927 0.000000 26 Br 5.515846 4.155530 3.024633 2.974966 4.079036 27 H 4.965555 3.813486 3.753393 2.522146 2.573768 28 H 4.619471 2.629516 2.837926 3.045060 2.783643 26 27 28 26 Br 0.000000 27 H 2.615667 0.000000 28 H 2.653259 1.834706 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.262928 -0.201285 0.206666 2 8 0 -0.788069 0.264541 0.933119 3 6 0 -1.816291 -0.361652 0.490680 4 6 0 -3.012590 0.318000 0.050309 5 6 0 -4.112456 -0.409592 -0.433930 6 6 0 -4.095904 -1.786501 -0.513320 7 6 0 -2.943549 -2.470475 -0.080486 8 6 0 -1.848443 -1.794922 0.407371 9 1 0 -0.979345 -2.339305 0.759703 10 1 0 -2.920029 -3.556097 -0.123105 11 1 0 -4.951291 -2.333912 -0.892083 12 1 0 -4.983375 0.157485 -0.745910 13 6 0 -3.089813 1.768322 0.136862 14 8 0 -4.064050 2.453442 -0.164905 15 1 0 -2.226394 2.238439 0.639325 16 6 0 1.450431 1.129977 -0.453224 17 6 0 2.258664 2.132520 0.371266 18 6 0 2.442075 3.471061 -0.346175 19 1 0 2.963435 4.195134 0.286329 20 1 0 3.028019 3.349814 -1.262435 21 1 0 1.478388 3.907528 -0.625398 22 1 0 1.749116 2.293490 1.326853 23 1 0 3.235266 1.697015 0.598368 24 1 0 1.915605 0.979685 -1.430682 25 1 0 0.445695 1.528933 -0.627189 26 35 0 3.398608 -1.237951 -0.114165 27 1 0 0.803234 -1.003606 -0.339623 28 1 0 1.337025 -0.302908 1.269798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6762613 0.2174042 0.1692362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1101.8824470046 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.63D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999925 0.001018 0.001678 0.012068 Ang= 1.40 deg. 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. SCF Done: E(RB3LYP) = -3152.43242462 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0017 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 0.000363216 0.001527813 -0.017819650 2 8 0.001828736 -0.001553290 0.009189503 3 6 -0.002011464 -0.000011099 -0.001140650 4 6 0.001478603 -0.002926747 -0.002135504 5 6 0.000371478 -0.000380490 -0.000523689 6 6 -0.000025712 -0.000057790 0.000392144 7 6 -0.000333209 0.000201978 -0.000230472 8 6 0.000648207 0.000553971 0.000479394 9 1 0.000013608 -0.000262789 -0.000289133 10 1 0.000092929 -0.000067459 -0.000059534 11 1 -0.000033806 0.000083057 0.000063153 12 1 0.000014919 -0.000022202 0.000005902 13 6 -0.005179043 0.010902799 0.009843372 14 8 0.002056247 -0.004101816 -0.003047677 15 1 0.001664777 -0.003630078 -0.003915768 16 6 -0.000380219 0.000433566 0.000820038 17 6 -0.000057119 -0.000244787 0.000164445 18 6 0.000049034 0.000038072 0.000118882 19 1 0.000018346 0.000049093 -0.000196040 20 1 0.000174835 -0.000029550 0.000125812 21 1 -0.000188970 0.000032293 0.000108561 22 1 0.000206140 -0.000078727 0.000153660 23 1 -0.000177725 0.000084037 0.000086884 24 1 0.000145205 -0.000387369 0.000262278 25 1 0.000106670 0.000192981 0.000124838 26 35 -0.000499819 -0.000900791 0.003831626 27 1 -0.000098769 -0.000271090 0.003196224 28 1 -0.000247095 0.000826410 0.000391400 ------------------------------------------------------------------- Cartesian Forces: Max 0.017819650 RMS 0.003019282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006067863 RMS 0.001161240 Search for a saddle point. Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00817 0.00146 0.00394 0.00568 0.00739 Eigenvalues --- 0.01328 0.01580 0.01655 0.01820 0.01985 Eigenvalues --- 0.02049 0.02131 0.02163 0.02193 0.02215 Eigenvalues --- 0.02276 0.03154 0.03186 0.03549 0.03773 Eigenvalues --- 0.04458 0.04829 0.05438 0.05498 0.06031 Eigenvalues --- 0.07104 0.08018 0.08218 0.08264 0.11874 Eigenvalues --- 0.12047 0.12156 0.15380 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16030 0.18411 0.20290 0.21891 0.21956 Eigenvalues --- 0.21999 0.22024 0.22463 0.22698 0.24447 Eigenvalues --- 0.24989 0.24997 0.29189 0.29280 0.31227 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34437 0.34570 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36959 0.37634 Eigenvalues --- 0.37720 0.38906 0.42796 0.44012 0.47707 Eigenvalues --- 0.48910 0.70396 0.91828 Eigenvectors required to have negative eigenvalues: R1 D14 D2 D15 D13 1 -0.27901 -0.24040 -0.23495 -0.23486 -0.23422 D59 D58 D57 D65 D64 1 -0.20789 -0.20768 -0.20708 -0.20667 -0.20646 RFO step: Lambda0=2.789198607D-03 Lambda=-6.38175731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.12879325 RMS(Int)= 0.01184910 Iteration 2 RMS(Cart)= 0.01600743 RMS(Int)= 0.00051756 Iteration 3 RMS(Cart)= 0.00023842 RMS(Int)= 0.00047829 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00047829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20494 0.00607 0.00000 0.24784 0.24702 4.45196 R2 2.83010 -0.00018 0.00000 -0.00786 -0.00786 2.82223 R3 4.52696 -0.00394 0.00000 -0.07972 -0.07972 4.44724 R4 2.02956 0.00005 0.00000 0.00295 0.00295 2.03251 R5 2.02304 0.00017 0.00000 0.00534 0.00524 2.02827 R6 2.42380 -0.00134 0.00000 -0.00579 -0.00579 2.41801 R7 4.20496 0.00292 0.00000 0.11022 0.11112 4.31608 R8 2.72997 0.00044 0.00000 0.00387 0.00386 2.73383 R9 2.71374 0.00054 0.00000 0.00367 0.00365 2.71739 R10 2.65477 0.00008 0.00000 0.00086 0.00087 2.65563 R11 2.74946 -0.00031 0.00000 -0.00341 -0.00341 2.74605 R12 2.60649 -0.00006 0.00000 -0.00016 -0.00014 2.60635 R13 2.05051 0.00002 0.00000 0.00005 0.00005 2.05056 R14 2.66115 0.00023 0.00000 0.00158 0.00159 2.66274 R15 2.04825 0.00001 0.00000 0.00013 0.00013 2.04838 R16 2.60044 -0.00019 0.00000 -0.00137 -0.00139 2.59905 R17 2.05359 0.00003 0.00000 0.00030 0.00030 2.05389 R18 2.04913 0.00004 0.00000 0.00030 0.00030 2.04943 R19 2.32182 0.00049 0.00000 0.00015 0.00015 2.32197 R20 2.08639 0.00007 0.00000 -0.00048 -0.00048 2.08591 R21 2.88956 -0.00011 0.00000 0.00074 0.00074 2.89030 R22 2.06525 0.00007 0.00000 -0.00020 -0.00020 2.06505 R23 2.06916 0.00004 0.00000 0.00384 0.00384 2.07301 R24 2.89076 -0.00012 0.00000 -0.00058 -0.00058 2.89018 R25 2.06897 -0.00002 0.00000 -0.00126 -0.00126 2.06771 R26 2.06577 0.00001 0.00000 0.00080 0.00080 2.06656 R27 2.06678 -0.00000 0.00000 0.00006 0.00006 2.06684 R28 2.06799 -0.00002 0.00000 0.00007 0.00007 2.06806 R29 2.06764 0.00002 0.00000 -0.00069 -0.00069 2.06695 A1 1.64402 -0.00066 0.00000 -0.03498 -0.03708 1.60695 A2 2.84403 -0.00052 0.00000 -0.00554 -0.00874 2.83529 A3 1.49866 -0.00064 0.00000 0.01019 0.01143 1.51010 A4 1.78651 0.00108 0.00000 0.02457 0.02218 1.80869 A5 2.08693 -0.00000 0.00000 -0.00268 -0.00363 2.08330 A6 2.10981 -0.00015 0.00000 -0.00427 -0.00557 2.10424 A7 1.56098 0.00076 0.00000 0.05090 0.05198 1.61296 A8 1.60102 0.00064 0.00000 0.00470 0.00617 1.60719 A9 2.05312 -0.00055 0.00000 -0.01533 -0.01678 2.03634 A10 2.12244 0.00041 0.00000 0.00779 0.00811 2.13055 A11 2.33685 -0.00007 0.00000 -0.01229 -0.01261 2.32424 A12 2.14042 0.00032 0.00000 0.00254 0.00258 2.14299 A13 2.12378 -0.00002 0.00000 0.00057 0.00061 2.12439 A14 2.01898 -0.00031 0.00000 -0.00311 -0.00319 2.01579 A15 2.10567 0.00007 0.00000 0.00075 0.00062 2.10630 A16 2.08838 -0.00010 0.00000 0.00043 0.00036 2.08875 A17 2.08888 0.00003 0.00000 -0.00068 -0.00074 2.08814 A18 2.12641 0.00008 0.00000 0.00100 0.00099 2.12740 A19 2.04522 -0.00003 0.00000 -0.00031 -0.00031 2.04491 A20 2.11156 -0.00004 0.00000 -0.00069 -0.00069 2.11087 A21 2.06802 -0.00002 0.00000 -0.00066 -0.00069 2.06733 A22 2.11159 0.00002 0.00000 0.00054 0.00053 2.11212 A23 2.10354 -0.00001 0.00000 0.00020 0.00019 2.10373 A24 2.11969 0.00004 0.00000 0.00031 0.00026 2.11994 A25 2.08388 -0.00006 0.00000 -0.00056 -0.00054 2.08335 A26 2.07957 0.00002 0.00000 0.00028 0.00031 2.07988 A27 2.12746 0.00014 0.00000 0.00211 0.00203 2.12949 A28 2.05361 -0.00021 0.00000 -0.00308 -0.00304 2.05056 A29 2.10199 0.00007 0.00000 0.00104 0.00107 2.10306 A30 2.19360 0.00068 0.00000 -0.00105 -0.00114 2.19247 A31 1.99327 0.00047 0.00000 -0.00317 -0.00326 1.99001 A32 2.08798 0.00011 0.00000 0.00726 0.00717 2.09515 A33 1.99479 0.00028 0.00000 0.00176 0.00170 1.99649 A34 1.90195 0.00018 0.00000 0.00657 0.00650 1.90845 A35 1.85355 -0.00039 0.00000 -0.01089 -0.01089 1.84266 A36 1.92563 -0.00002 0.00000 0.00997 0.00991 1.93555 A37 1.90900 -0.00005 0.00000 -0.00209 -0.00210 1.90691 A38 1.87400 -0.00003 0.00000 -0.00672 -0.00669 1.86731 A39 1.96513 -0.00000 0.00000 0.00394 0.00394 1.96907 A40 1.89760 -0.00004 0.00000 -0.00586 -0.00586 1.89174 A41 1.89972 0.00000 0.00000 0.00037 0.00037 1.90009 A42 1.91399 -0.00002 0.00000 0.00110 0.00111 1.91510 A43 1.91657 0.00005 0.00000 -0.00151 -0.00151 1.91506 A44 1.86819 0.00001 0.00000 0.00182 0.00182 1.87001 A45 1.94467 -0.00005 0.00000 0.00145 0.00145 1.94612 A46 1.93899 -0.00005 0.00000 0.00252 0.00252 1.94151 A47 1.94243 0.00004 0.00000 -0.00387 -0.00387 1.93856 A48 1.87793 0.00005 0.00000 -0.00042 -0.00042 1.87751 A49 1.87900 0.00001 0.00000 -0.00042 -0.00042 1.87858 A50 1.87771 0.00001 0.00000 0.00073 0.00074 1.87845 D1 1.98779 0.00055 0.00000 0.02269 0.02190 2.00970 D2 -1.39431 -0.00048 0.00000 -0.19742 -0.19684 -1.59115 D3 -0.09606 0.00056 0.00000 0.02348 0.02357 -0.07249 D4 1.72967 -0.00049 0.00000 -0.14550 -0.14573 1.58394 D5 -2.39041 -0.00017 0.00000 -0.12607 -0.12629 -2.51670 D6 -0.37658 -0.00032 0.00000 -0.13635 -0.13659 -0.51317 D7 -1.34037 -0.00005 0.00000 -0.07949 -0.07931 -1.41968 D8 0.82274 0.00027 0.00000 -0.06006 -0.05987 0.76288 D9 2.83657 0.00012 0.00000 -0.07035 -0.07017 2.76640 D10 -3.02419 -0.00160 0.00000 -0.15366 -0.15358 3.10541 D11 -0.86108 -0.00128 0.00000 -0.13423 -0.13414 -0.99522 D12 1.15274 -0.00143 0.00000 -0.14452 -0.14444 1.00830 D13 0.39831 0.00137 0.00000 -0.05937 -0.05941 0.33890 D14 2.56142 0.00169 0.00000 -0.03994 -0.03997 2.52145 D15 -1.70793 0.00154 0.00000 -0.05022 -0.05027 -1.75821 D16 -2.30329 -0.00038 0.00000 -0.04367 -0.04372 -2.34701 D17 0.84226 -0.00033 0.00000 -0.04296 -0.04300 0.79926 D18 -2.86049 -0.00005 0.00000 -0.02634 -0.02630 -2.88679 D19 0.28506 0.00000 0.00000 -0.02563 -0.02558 0.25948 D20 3.13551 -0.00005 0.00000 0.02815 0.02814 -3.11953 D21 -0.02986 0.00000 0.00000 0.05285 0.05285 0.02299 D22 -0.00981 -0.00010 0.00000 0.02749 0.02747 0.01765 D23 3.10800 -0.00005 0.00000 0.05219 0.05218 -3.12301 D24 -3.12872 -0.00006 0.00000 -0.02798 -0.02798 3.12648 D25 0.03006 -0.00021 0.00000 -0.03229 -0.03228 -0.00222 D26 0.01657 -0.00001 0.00000 -0.02733 -0.02732 -0.01076 D27 -3.10784 -0.00016 0.00000 -0.03164 -0.03162 -3.13946 D28 -0.00414 0.00021 0.00000 -0.00922 -0.00924 -0.01338 D29 3.13740 0.00005 0.00000 -0.00461 -0.00462 3.13277 D30 -3.12194 0.00015 0.00000 -0.03395 -0.03397 3.12728 D31 0.01959 -0.00000 0.00000 -0.02934 -0.02934 -0.00975 D32 -3.09903 -0.00519 0.00000 0.03274 0.03274 -3.06629 D33 -0.09720 0.00529 0.00000 0.05867 0.05869 -0.03852 D34 0.01901 -0.00514 0.00000 0.05723 0.05722 0.07623 D35 3.02084 0.00534 0.00000 0.08316 0.08316 3.10400 D36 0.01185 -0.00018 0.00000 -0.01086 -0.01087 0.00098 D37 -3.13829 -0.00013 0.00000 -0.00027 -0.00026 -3.13855 D38 -3.12969 -0.00002 0.00000 -0.01564 -0.01566 3.13784 D39 0.00337 0.00004 0.00000 -0.00506 -0.00506 -0.00169 D40 -0.00509 0.00006 0.00000 0.01134 0.01135 0.00626 D41 3.12633 0.00015 0.00000 0.01515 0.01517 3.14151 D42 -3.13819 0.00001 0.00000 0.00080 0.00080 -3.13738 D43 -0.00676 0.00010 0.00000 0.00462 0.00462 -0.00214 D44 -0.00956 0.00003 0.00000 0.00857 0.00859 -0.00097 D45 3.11437 0.00018 0.00000 0.01296 0.01298 3.12735 D46 -3.14101 -0.00006 0.00000 0.00477 0.00479 -3.13622 D47 -0.01708 0.00009 0.00000 0.00917 0.00918 -0.00790 D48 3.12840 0.00033 0.00000 0.01702 0.01703 -3.13775 D49 -1.03024 0.00027 0.00000 0.01690 0.01692 -1.01332 D50 0.99909 0.00026 0.00000 0.01606 0.01607 1.01516 D51 0.97803 -0.00010 0.00000 -0.00076 -0.00078 0.97725 D52 3.10258 -0.00016 0.00000 -0.00087 -0.00090 3.10169 D53 -1.15128 -0.00017 0.00000 -0.00172 -0.00174 -1.15302 D54 -1.07963 -0.00002 0.00000 0.00278 0.00279 -1.07684 D55 1.04492 -0.00008 0.00000 0.00267 0.00267 1.04759 D56 3.07425 -0.00009 0.00000 0.00183 0.00183 3.07608 D57 3.07471 0.00010 0.00000 -0.15907 -0.15907 2.91564 D58 -1.11472 0.00009 0.00000 -0.15692 -0.15692 -1.27164 D59 0.97726 0.00010 0.00000 -0.15689 -0.15689 0.82037 D60 0.95949 0.00017 0.00000 -0.15503 -0.15503 0.80446 D61 3.05324 0.00016 0.00000 -0.15288 -0.15288 2.90037 D62 -1.13796 0.00017 0.00000 -0.15284 -0.15285 -1.29081 D63 -1.08872 0.00014 0.00000 -0.15700 -0.15700 -1.24572 D64 1.00503 0.00013 0.00000 -0.15485 -0.15484 0.85019 D65 3.09701 0.00014 0.00000 -0.15481 -0.15482 2.94220 Item Value Threshold Converged? Maximum Force 0.006068 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.778857 0.001800 NO RMS Displacement 0.133269 0.001200 NO Predicted change in Energy=-2.567761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064896 -0.055514 -0.321844 2 8 0 0.067617 -0.106175 2.033483 3 6 0 1.150791 -0.056837 2.712870 4 6 0 1.414275 -0.935011 3.831920 5 6 0 2.608609 -0.824785 4.564238 6 6 0 3.577214 0.103092 4.243143 7 6 0 3.349366 0.959646 3.147761 8 6 0 2.190302 0.889674 2.410680 9 1 0 2.025501 1.565541 1.578687 10 1 0 4.102698 1.696493 2.881615 11 1 0 4.494621 0.173917 4.816125 12 1 0 2.743556 -1.506686 5.397464 13 6 0 0.434596 -1.942383 4.202146 14 8 0 0.510580 -2.691770 5.172937 15 1 0 -0.483612 -1.922571 3.589842 16 6 0 -0.488619 -1.440120 -0.404979 17 6 0 -2.016032 -1.508325 -0.445815 18 6 0 -2.543864 -2.941566 -0.525346 19 1 0 -3.618318 -2.984790 -0.325561 20 1 0 -2.374635 -3.371927 -1.517213 21 1 0 -2.044931 -3.585457 0.204610 22 1 0 -2.407480 -1.019850 0.451625 23 1 0 -2.372728 -0.935366 -1.306278 24 1 0 -0.052357 -1.953320 -1.265481 25 1 0 -0.127283 -1.956221 0.493052 26 35 0 0.006049 0.699978 -2.549886 27 1 0 1.129280 0.083835 -0.254814 28 1 0 -0.549603 0.758801 0.011755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.355874 0.000000 3 C 3.223144 1.279557 0.000000 4 C 4.455120 2.394751 1.446681 0.000000 5 C 5.562019 3.657562 2.478415 1.405301 0.000000 6 C 5.762000 4.152549 2.873124 2.434146 1.379223 7 C 4.884307 3.625943 2.460915 2.793273 2.395689 8 C 3.588512 2.374822 1.437979 2.439593 2.784271 9 H 3.175502 2.614342 2.164162 3.421025 3.868745 10 H 5.443852 4.500090 3.437498 3.880143 3.379404 11 H 6.787771 5.236403 3.957036 3.418613 2.148929 12 H 6.480093 4.520890 3.441803 2.131837 1.085110 13 C 4.915632 2.865211 2.507223 1.453148 2.471127 14 O 6.110737 4.091172 3.661239 2.387718 2.873651 15 H 4.368987 2.454669 2.630840 2.153103 3.422924 16 C 1.493460 2.834591 3.784457 4.671986 5.887663 17 C 2.540924 3.529100 4.702434 5.513140 6.852384 18 C 3.895682 4.626758 5.697208 6.219236 7.545370 19 H 4.706031 5.238094 6.367838 6.842020 8.206727 20 H 4.287051 5.407141 6.427445 6.993398 8.264665 21 H 4.145964 4.462403 5.381000 5.669952 6.948604 22 H 2.764207 3.076229 4.324571 5.102881 6.489436 23 H 2.772230 4.218631 5.416692 6.382983 7.699929 24 H 2.122703 3.782791 4.568533 5.401061 6.506916 25 H 2.076939 2.415282 3.188844 3.816715 5.033866 26 Br 2.353381 4.654132 5.438731 6.736745 7.727158 27 H 1.075557 2.529730 2.971094 4.221453 5.122233 28 H 1.073316 2.283972 3.294332 4.617301 5.762564 6 7 8 9 10 6 C 0.000000 7 C 1.409064 0.000000 8 C 2.429024 1.375360 0.000000 9 H 3.412608 2.140495 1.084512 0.000000 10 H 2.160745 1.086870 2.128379 2.455507 0.000000 11 H 1.083956 2.170810 3.407105 4.302810 2.492824 12 H 2.149146 3.392781 3.869045 4.953507 4.293847 13 C 3.749894 4.246103 3.783174 4.660370 5.332935 14 O 4.252060 5.049048 4.824756 5.773934 6.116398 15 H 4.584804 4.816050 4.055732 4.744188 5.885019 16 C 6.365339 5.754213 4.531279 4.392007 6.459120 17 C 7.474450 6.913189 5.621673 5.466375 7.666910 18 C 8.335228 7.965007 6.760989 6.754263 8.791801 19 H 9.065525 8.727609 7.499236 7.495623 9.581986 20 H 8.982314 8.560882 7.377549 7.302354 9.327079 21 H 7.843702 7.643202 6.544520 6.707405 8.535730 22 H 7.173086 6.657990 5.350119 5.254126 7.460950 23 H 8.202212 7.494791 6.161801 5.824258 8.148390 24 H 6.909961 6.287591 5.160068 4.978873 6.912599 25 H 5.659263 5.257076 4.140968 4.268008 6.077853 26 Br 7.697710 6.611231 5.423482 4.676805 6.875810 27 H 5.120974 4.156122 2.979934 2.521982 4.612924 28 H 5.946866 5.007677 3.644042 3.120459 5.546103 11 12 13 14 15 11 H 0.000000 12 H 2.495718 0.000000 13 C 4.619470 2.636269 0.000000 14 O 4.920575 2.537916 1.228735 0.000000 15 H 5.539119 3.722240 1.103818 2.021454 0.000000 16 C 7.395791 6.642268 4.725484 5.803290 4.023851 17 C 8.538534 7.536418 5.272337 6.273332 4.336639 18 C 9.368982 8.068170 5.676158 6.470121 4.713572 19 H 10.111090 8.683965 6.165456 6.882379 5.126896 20 H 9.993541 8.802713 6.530424 7.317458 5.635477 21 H 8.841081 7.363194 4.982774 5.658055 4.081997 22 H 8.253056 7.157618 4.795296 5.796652 3.790063 23 H 9.266866 8.452392 6.264016 7.306070 5.339974 24 H 7.885816 7.239576 5.489280 6.505032 4.874535 25 H 6.677458 5.700619 3.751437 4.780086 3.117404 26 Br 8.641883 8.690436 7.263309 8.449882 6.694310 27 H 6.086712 6.089654 4.944961 6.127582 4.626928 28 H 6.990583 6.706950 5.081773 6.298272 4.471780 16 17 18 19 20 16 C 0.000000 17 C 1.529481 0.000000 18 C 2.548109 1.529415 0.000000 19 H 3.491035 2.182138 1.093725 0.000000 20 H 2.919931 2.179334 1.094371 1.765405 0.000000 21 H 2.719591 2.176778 1.093785 1.765624 1.766061 22 H 2.142994 1.094184 2.160108 2.435392 3.067518 23 H 2.148717 1.093577 2.159626 2.591031 2.445675 24 H 1.092777 2.173912 2.780654 3.829289 2.732908 25 H 1.096988 2.156260 2.801411 3.730335 3.331063 26 Br 3.070072 3.659580 4.884839 5.626825 4.828506 27 H 2.227686 3.530502 4.766364 5.653419 5.080685 28 H 2.238893 2.738548 4.237720 4.852346 4.767745 21 22 23 24 25 21 H 0.000000 22 H 2.602844 0.000000 23 H 3.068097 1.760276 0.000000 24 H 2.965702 3.060461 2.534169 0.000000 25 H 2.532781 2.465320 3.053155 1.760132 0.000000 26 Br 5.491695 4.218056 3.143165 2.948405 4.041366 27 H 4.873437 3.771716 3.795840 2.562755 2.509997 28 H 4.598454 2.609366 2.816238 3.038780 2.789506 26 27 28 26 Br 0.000000 27 H 2.628428 0.000000 28 H 2.621872 1.829012 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.365387 -0.247032 0.112764 2 8 0 -0.807119 0.248540 0.877463 3 6 0 -1.836598 -0.383339 0.455361 4 6 0 -3.057648 0.284041 0.059728 5 6 0 -4.171474 -0.455748 -0.372678 6 6 0 -4.145254 -1.832377 -0.453066 7 6 0 -2.961723 -2.503726 -0.086997 8 6 0 -1.852636 -1.817314 0.349328 9 1 0 -0.954163 -2.350809 0.639665 10 1 0 -2.924639 -3.588436 -0.144565 11 1 0 -5.011897 -2.388720 -0.791253 12 1 0 -5.060420 0.102401 -0.647833 13 6 0 -3.133209 1.734396 0.108716 14 8 0 -4.133445 2.407301 -0.129014 15 1 0 -2.220584 2.218996 0.496908 16 6 0 1.505931 1.096192 -0.524747 17 6 0 2.114249 2.165885 0.383559 18 6 0 2.236655 3.527165 -0.302767 19 1 0 2.454914 4.321004 0.417244 20 1 0 3.039653 3.525529 -1.046298 21 1 0 1.308955 3.792770 -0.817736 22 1 0 1.488272 2.257337 1.276324 23 1 0 3.100710 1.829427 0.714621 24 1 0 2.078384 0.999398 -1.450538 25 1 0 0.489132 1.396368 -0.806523 26 35 0 3.516055 -1.182075 -0.084021 27 1 0 0.915642 -1.050321 -0.443366 28 1 0 1.376566 -0.347903 1.181270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6826148 0.2109556 0.1651568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1096.4287828282 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.57D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999951 -0.000139 0.000769 -0.009823 Ang= -1.13 deg. 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. SCF Done: E(RB3LYP) = -3152.43476395 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0017 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 -0.002991166 0.007370757 -0.023183774 2 8 0.003560453 -0.001189332 0.005980349 3 6 -0.003581732 -0.000658248 -0.001629998 4 6 0.002355055 -0.002905310 -0.001628984 5 6 0.000298439 0.000067632 -0.000454981 6 6 0.000046814 -0.000255830 0.000485482 7 6 -0.000432412 0.000225990 -0.000353269 8 6 0.000959253 0.000674250 0.000305493 9 1 -0.000161961 0.000213332 0.000091781 10 1 0.000108327 -0.000019859 -0.000055542 11 1 -0.000012290 0.000058901 0.000028854 12 1 0.000010098 -0.000056323 0.000057155 13 6 -0.004878775 0.011127044 0.007348042 14 8 0.001516777 -0.004795701 -0.001917756 15 1 0.001294366 -0.003420669 -0.002612765 16 6 0.000302512 -0.002113278 0.003743591 17 6 0.000572204 0.000981470 0.000120314 18 6 0.000150375 -0.000549054 -0.000547947 19 1 0.000110354 0.000139852 -0.000587870 20 1 0.000662080 -0.000369792 0.000328240 21 1 -0.000671276 -0.000123565 0.000567750 22 1 0.000775382 -0.000107543 0.000093893 23 1 -0.000584896 0.000488260 0.000236249 24 1 -0.000016342 -0.000392248 -0.000083239 25 1 -0.000865815 0.000256641 -0.000293656 26 35 0.000463744 -0.002422985 0.007424752 27 1 0.000156200 -0.000905556 0.003702010 28 1 0.000854233 -0.001318835 0.002835828 ------------------------------------------------------------------- Cartesian Forces: Max 0.023183774 RMS 0.003531239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007818860 RMS 0.001246463 Search for a saddle point. Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00369 0.00148 0.00282 0.00410 0.00738 Eigenvalues --- 0.01334 0.01585 0.01655 0.01807 0.01985 Eigenvalues --- 0.02049 0.02131 0.02163 0.02193 0.02215 Eigenvalues --- 0.02276 0.03155 0.03191 0.03549 0.03794 Eigenvalues --- 0.04458 0.04829 0.05438 0.05498 0.05895 Eigenvalues --- 0.07099 0.08052 0.08220 0.08266 0.11829 Eigenvalues --- 0.12046 0.12155 0.15253 0.15991 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16032 0.18390 0.19592 0.21460 0.21891 Eigenvalues --- 0.21949 0.21998 0.22027 0.22461 0.24440 Eigenvalues --- 0.24979 0.24997 0.29190 0.29281 0.31229 Eigenvalues --- 0.33450 0.34139 0.34277 0.34331 0.34347 Eigenvalues --- 0.34354 0.34437 0.34570 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36959 0.37632 Eigenvalues --- 0.37720 0.38904 0.42794 0.44012 0.47706 Eigenvalues --- 0.48909 0.70398 0.91830 Eigenvectors required to have negative eigenvalues: R1 R7 R3 D14 D15 1 -0.62812 -0.32955 0.28777 -0.26973 -0.25242 D13 D3 D1 D8 A8 1 -0.24062 -0.14530 -0.13340 -0.10978 -0.09266 RFO step: Lambda0=7.755065066D-03 Lambda=-3.08608421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.10838211 RMS(Int)= 0.00319887 Iteration 2 RMS(Cart)= 0.01074050 RMS(Int)= 0.00029066 Iteration 3 RMS(Cart)= 0.00002714 RMS(Int)= 0.00029014 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45196 0.00442 0.00000 -0.23223 -0.23248 4.21947 R2 2.82223 0.00129 0.00000 0.00855 0.00855 2.83078 R3 4.44724 -0.00782 0.00000 0.07441 0.07441 4.52165 R4 2.03251 0.00027 0.00000 -0.00057 -0.00057 2.03194 R5 2.02827 -0.00078 0.00000 -0.00849 -0.00793 2.02034 R6 2.41801 -0.00227 0.00000 0.00864 0.00864 2.42666 R7 4.31608 0.00136 0.00000 -0.14650 -0.14652 4.16956 R8 2.73383 0.00087 0.00000 -0.00458 -0.00458 2.72925 R9 2.71739 0.00097 0.00000 -0.00525 -0.00524 2.71214 R10 2.65563 0.00009 0.00000 -0.00098 -0.00098 2.65465 R11 2.74605 0.00010 0.00000 0.00446 0.00446 2.75051 R12 2.60635 -0.00012 0.00000 0.00052 0.00052 2.60687 R13 2.05056 0.00008 0.00000 -0.00009 -0.00009 2.05047 R14 2.66274 0.00037 0.00000 -0.00220 -0.00220 2.66055 R15 2.04838 0.00001 0.00000 -0.00009 -0.00009 2.04829 R16 2.59905 -0.00022 0.00000 0.00203 0.00203 2.60108 R17 2.05389 0.00007 0.00000 -0.00031 -0.00031 2.05358 R18 2.04943 0.00009 0.00000 -0.00040 -0.00040 2.04903 R19 2.32197 0.00150 0.00000 -0.00159 -0.00159 2.32038 R20 2.08591 0.00031 0.00000 -0.00018 -0.00018 2.08573 R21 2.89030 -0.00104 0.00000 -0.00206 -0.00206 2.88824 R22 2.06505 0.00024 0.00000 -0.00025 -0.00025 2.06480 R23 2.07301 -0.00065 0.00000 -0.00326 -0.00326 2.06975 R24 2.89018 0.00077 0.00000 0.00326 0.00326 2.89343 R25 2.06771 -0.00025 0.00000 0.00001 0.00001 2.06772 R26 2.06656 0.00026 0.00000 0.00006 0.00006 2.06662 R27 2.06684 -0.00022 0.00000 -0.00043 -0.00043 2.06641 R28 2.06806 -0.00005 0.00000 0.00041 0.00041 2.06847 R29 2.06695 0.00014 0.00000 -0.00006 -0.00006 2.06690 A1 1.60695 -0.00138 0.00000 0.02256 0.02250 1.62945 A2 2.83529 -0.00004 0.00000 0.00487 0.00474 2.84002 A3 1.51010 -0.00089 0.00000 0.03232 0.03242 1.54252 A4 1.80869 0.00144 0.00000 -0.03219 -0.03219 1.77650 A5 2.08330 -0.00068 0.00000 0.00035 -0.00096 2.08234 A6 2.10424 -0.00067 0.00000 0.01006 0.00922 2.11346 A7 1.61296 0.00094 0.00000 -0.01829 -0.01843 1.59453 A8 1.60719 0.00124 0.00000 -0.03253 -0.03241 1.57478 A9 2.03634 0.00004 0.00000 0.02058 0.01873 2.05507 A10 2.13055 0.00089 0.00000 -0.01802 -0.01788 2.11267 A11 2.32424 0.00064 0.00000 0.02922 0.03027 2.35451 A12 2.14299 0.00061 0.00000 -0.00391 -0.00394 2.13906 A13 2.12439 -0.00013 0.00000 -0.00020 -0.00023 2.12416 A14 2.01579 -0.00049 0.00000 0.00407 0.00406 2.01985 A15 2.10630 0.00010 0.00000 -0.00104 -0.00104 2.10526 A16 2.08875 -0.00041 0.00000 0.00038 0.00038 2.08913 A17 2.08814 0.00031 0.00000 0.00065 0.00065 2.08879 A18 2.12740 0.00016 0.00000 -0.00110 -0.00111 2.12629 A19 2.04491 -0.00009 0.00000 0.00041 0.00041 2.04532 A20 2.11087 -0.00008 0.00000 0.00067 0.00067 2.11154 A21 2.06733 -0.00002 0.00000 0.00063 0.00062 2.06795 A22 2.11212 0.00003 0.00000 -0.00061 -0.00061 2.11151 A23 2.10373 -0.00001 0.00000 -0.00002 -0.00002 2.10371 A24 2.11994 0.00011 0.00000 -0.00021 -0.00021 2.11973 A25 2.08335 -0.00008 0.00000 0.00091 0.00091 2.08426 A26 2.07988 -0.00003 0.00000 -0.00068 -0.00069 2.07919 A27 2.12949 0.00014 0.00000 -0.00243 -0.00242 2.12707 A28 2.05056 -0.00011 0.00000 0.00489 0.00489 2.05545 A29 2.10306 -0.00003 0.00000 -0.00248 -0.00249 2.10058 A30 2.19247 0.00155 0.00000 0.00107 0.00100 2.19347 A31 1.99001 0.00048 0.00000 0.00187 0.00180 1.99181 A32 2.09515 -0.00114 0.00000 -0.00079 -0.00086 2.09429 A33 1.99649 -0.00077 0.00000 -0.00743 -0.00750 1.98899 A34 1.90845 0.00045 0.00000 -0.00578 -0.00589 1.90255 A35 1.84266 0.00047 0.00000 0.01725 0.01727 1.85993 A36 1.93555 -0.00003 0.00000 -0.00748 -0.00759 1.92796 A37 1.90691 0.00003 0.00000 0.00135 0.00137 1.90828 A38 1.86731 -0.00008 0.00000 0.00412 0.00414 1.87144 A39 1.96907 -0.00056 0.00000 -0.00344 -0.00344 1.96563 A40 1.89174 0.00006 0.00000 0.00200 0.00201 1.89375 A41 1.90009 0.00008 0.00000 0.00019 0.00019 1.90028 A42 1.91510 0.00038 0.00000 0.00111 0.00111 1.91621 A43 1.91506 0.00022 0.00000 0.00214 0.00214 1.91720 A44 1.87001 -0.00016 0.00000 -0.00197 -0.00197 1.86804 A45 1.94612 -0.00020 0.00000 -0.00079 -0.00079 1.94533 A46 1.94151 0.00017 0.00000 0.00157 0.00157 1.94308 A47 1.93856 0.00037 0.00000 0.00166 0.00166 1.94023 A48 1.87751 0.00004 0.00000 -0.00104 -0.00104 1.87647 A49 1.87858 -0.00018 0.00000 -0.00003 -0.00003 1.87855 A50 1.87845 -0.00022 0.00000 -0.00153 -0.00154 1.87691 D1 2.00970 0.00003 0.00000 -0.08993 -0.08946 1.92024 D2 -1.59115 0.00034 0.00000 -0.12996 -0.13004 -1.72119 D3 -0.07249 0.00065 0.00000 -0.08941 -0.08890 -0.16139 D4 1.58394 0.00017 0.00000 -0.09060 -0.09058 1.49336 D5 -2.51670 -0.00009 0.00000 -0.11071 -0.11067 -2.62736 D6 -0.51317 0.00027 0.00000 -0.09976 -0.09973 -0.61290 D7 -1.41968 0.00015 0.00000 -0.08258 -0.08262 -1.50230 D8 0.76288 -0.00011 0.00000 -0.10270 -0.10271 0.66017 D9 2.76640 0.00024 0.00000 -0.09174 -0.09176 2.67464 D10 3.10541 -0.00163 0.00000 -0.04084 -0.04078 3.06464 D11 -0.99522 -0.00189 0.00000 -0.06095 -0.06086 -1.05608 D12 1.00830 -0.00153 0.00000 -0.05000 -0.04992 0.95838 D13 0.33890 0.00234 0.00000 -0.13935 -0.13945 0.19945 D14 2.52145 0.00208 0.00000 -0.15946 -0.15954 2.36192 D15 -1.75821 0.00244 0.00000 -0.14851 -0.14859 -1.90680 D16 -2.34701 -0.00021 0.00000 0.00030 -0.00070 -2.34770 D17 0.79926 -0.00010 0.00000 0.01296 0.01193 0.81119 D18 -2.88679 0.00009 0.00000 -0.00350 -0.00247 -2.88926 D19 0.25948 0.00020 0.00000 0.00915 0.01016 0.26964 D20 -3.11953 -0.00024 0.00000 0.01786 0.01785 -3.10168 D21 0.02299 -0.00035 0.00000 0.02077 0.02077 0.04376 D22 0.01765 -0.00034 0.00000 0.00592 0.00592 0.02357 D23 -3.12301 -0.00045 0.00000 0.00883 0.00884 -3.11417 D24 3.12648 0.00013 0.00000 -0.01517 -0.01519 3.11129 D25 -0.00222 0.00014 0.00000 -0.01378 -0.01380 -0.01602 D26 -0.01076 0.00022 0.00000 -0.00336 -0.00336 -0.01412 D27 -3.13946 0.00024 0.00000 -0.00197 -0.00196 -3.14142 D28 -0.01338 0.00026 0.00000 -0.00662 -0.00661 -0.02000 D29 3.13277 0.00007 0.00000 -0.00175 -0.00175 3.13103 D30 3.12728 0.00036 0.00000 -0.00953 -0.00953 3.11775 D31 -0.00975 0.00018 0.00000 -0.00467 -0.00466 -0.01442 D32 -3.06629 -0.00476 0.00000 0.00357 0.00357 -3.06272 D33 -0.03852 0.00432 0.00000 0.02545 0.02545 -0.01307 D34 0.07623 -0.00487 0.00000 0.00646 0.00646 0.08269 D35 3.10400 0.00421 0.00000 0.02833 0.02834 3.13234 D36 0.00098 -0.00003 0.00000 0.00428 0.00429 0.00527 D37 -3.13855 -0.00012 0.00000 0.00524 0.00524 -3.13331 D38 3.13784 0.00016 0.00000 -0.00076 -0.00076 3.13708 D39 -0.00169 0.00007 0.00000 0.00019 0.00019 -0.00150 D40 0.00626 -0.00009 0.00000 -0.00160 -0.00161 0.00465 D41 3.14151 -0.00003 0.00000 0.00165 0.00164 -3.14004 D42 -3.13738 -0.00000 0.00000 -0.00256 -0.00256 -3.13994 D43 -0.00214 0.00006 0.00000 0.00069 0.00069 -0.00145 D44 -0.00097 -0.00000 0.00000 0.00129 0.00128 0.00031 D45 3.12735 -0.00002 0.00000 -0.00010 -0.00010 3.12725 D46 -3.13622 -0.00006 0.00000 -0.00196 -0.00197 -3.13819 D47 -0.00790 -0.00008 0.00000 -0.00334 -0.00335 -0.01125 D48 -3.13775 -0.00014 0.00000 0.08036 0.08038 -3.05738 D49 -1.01332 0.00001 0.00000 0.08093 0.08095 -0.93237 D50 1.01516 -0.00010 0.00000 0.07979 0.07981 1.09497 D51 0.97725 -0.00012 0.00000 0.09988 0.09986 1.07711 D52 3.10169 0.00003 0.00000 0.10045 0.10043 -3.08107 D53 -1.15302 -0.00008 0.00000 0.09931 0.09929 -1.05373 D54 -1.07684 -0.00003 0.00000 0.09846 0.09847 -0.97837 D55 1.04759 0.00013 0.00000 0.09904 0.09904 1.14663 D56 3.07608 0.00002 0.00000 0.09790 0.09790 -3.10921 D57 2.91564 0.00045 0.00000 0.00148 0.00148 2.91711 D58 -1.27164 0.00048 0.00000 0.00069 0.00069 -1.27095 D59 0.82037 0.00057 0.00000 0.00091 0.00091 0.82129 D60 0.80446 0.00049 0.00000 0.00044 0.00044 0.80490 D61 2.90037 0.00052 0.00000 -0.00035 -0.00035 2.90002 D62 -1.29081 0.00061 0.00000 -0.00012 -0.00012 -1.29093 D63 -1.24572 0.00033 0.00000 0.00091 0.00091 -1.24481 D64 0.85019 0.00036 0.00000 0.00013 0.00012 0.85031 D65 2.94220 0.00045 0.00000 0.00035 0.00035 2.94255 Item Value Threshold Converged? Maximum Force 0.007819 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.393209 0.001800 NO RMS Displacement 0.115416 0.001200 NO Predicted change in Energy= 2.719527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063173 0.019701 -0.269168 2 8 0 0.025459 -0.034512 1.962705 3 6 0 1.114211 -0.038189 2.643588 4 6 0 1.330949 -0.930841 3.758074 5 6 0 2.519054 -0.867625 4.504950 6 6 0 3.526530 0.022381 4.195286 7 6 0 3.343353 0.890019 3.101745 8 6 0 2.189109 0.867082 2.352234 9 1 0 2.061306 1.552470 1.521801 10 1 0 4.127856 1.596256 2.843447 11 1 0 4.440978 0.054212 4.776347 12 1 0 2.619199 -1.557414 5.336526 13 6 0 0.310939 -1.908439 4.107904 14 8 0 0.344860 -2.663829 5.075355 15 1 0 -0.587388 -1.871830 3.467694 16 6 0 -0.430803 -1.388469 -0.399573 17 6 0 -1.953038 -1.518714 -0.356950 18 6 0 -2.420109 -2.976774 -0.373992 19 1 0 -3.479797 -3.060411 -0.117484 20 1 0 -2.283920 -3.426955 -1.362380 21 1 0 -1.856898 -3.580308 0.343532 22 1 0 -2.318786 -1.023074 0.547385 23 1 0 -2.378071 -0.982680 -1.210176 24 1 0 -0.036169 -1.820006 -1.322568 25 1 0 0.004747 -1.950604 0.433438 26 35 0 -0.012909 0.776395 -2.537848 27 1 0 1.121278 0.203579 -0.216405 28 1 0 -0.594619 0.810885 0.021269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.232849 0.000000 3 C 3.097124 1.284132 0.000000 4 C 4.327755 2.393964 1.444259 0.000000 5 C 5.441589 3.657199 2.475120 1.404782 0.000000 6 C 5.650327 4.152728 2.868923 2.433178 1.379496 7 C 4.783313 3.627752 2.457754 2.792144 2.395363 8 C 3.479857 2.376128 1.435204 2.438309 2.784288 9 H 3.090224 2.618698 2.164623 3.420698 3.868536 10 H 5.356822 4.501641 3.434154 3.878846 3.379281 11 H 6.680088 5.236531 3.952794 3.417526 2.148774 12 H 6.359589 4.519888 3.438743 2.131594 1.085061 13 C 4.789350 2.862688 2.507450 1.455508 2.473199 14 O 5.987037 4.087043 3.660516 2.389738 2.877296 15 H 4.238545 2.452818 2.633786 2.156340 3.425538 16 C 1.497986 2.760748 3.670307 4.538637 5.746937 17 C 2.537624 3.390885 4.539074 5.297508 6.637891 18 C 3.893141 4.483064 5.498407 5.943926 7.255888 19 H 4.697099 5.076423 6.153231 6.534394 7.884251 20 H 4.310846 5.281864 6.251304 6.746623 8.002767 21 H 4.125790 4.328702 5.163754 5.370396 6.620046 22 H 2.725412 2.911335 4.141199 4.861851 6.252294 23 H 2.801774 4.091840 5.285791 6.200245 7.527133 24 H 2.122274 3.739626 4.497626 5.335968 6.433985 25 H 2.092647 2.451631 3.126180 3.721819 4.906301 26 Br 2.392756 4.573184 5.364813 6.660274 7.662548 27 H 1.075258 2.450719 2.870202 4.138521 5.039092 28 H 1.069119 2.206437 3.243082 4.550289 5.711020 6 7 8 9 10 6 C 0.000000 7 C 1.407900 0.000000 8 C 2.428797 1.376434 0.000000 9 H 3.411096 2.139791 1.084301 0.000000 10 H 2.160126 1.086707 2.128785 2.453425 0.000000 11 H 1.083909 2.169711 3.407050 4.301126 2.492397 12 H 2.149752 3.392430 3.869000 4.953257 4.293847 13 C 3.751763 4.247265 3.783308 4.661503 5.333910 14 O 4.255968 5.051330 4.825347 5.775042 6.118888 15 H 4.587128 4.817930 4.056455 4.746358 5.886496 16 C 6.226051 5.629830 4.418585 4.307135 6.340910 17 C 7.288586 6.768775 5.494459 5.392294 7.544723 18 C 8.076865 7.762108 6.591846 6.647644 8.610480 19 H 8.785910 8.516144 7.325381 7.393900 9.398300 20 H 8.749108 8.380386 7.228077 7.210698 9.166924 21 H 7.536357 7.391494 6.339112 6.563997 8.298414 22 H 6.969065 6.499576 5.210690 5.173792 7.327481 23 H 8.068053 7.405022 6.080421 5.796443 8.087636 24 H 6.821578 6.191926 5.067196 4.885022 6.809232 25 H 5.517891 5.131792 4.048774 4.205413 5.948814 26 Br 7.644034 6.563719 5.363768 4.624436 6.839331 27 H 5.028030 4.052029 2.859791 2.392597 4.510184 28 H 5.918447 5.000321 3.631211 3.139344 5.557271 11 12 13 14 15 11 H 0.000000 12 H 2.496001 0.000000 13 C 4.621259 2.638332 0.000000 14 O 4.924970 2.542632 1.227895 0.000000 15 H 5.541360 3.724727 1.103721 2.020129 0.000000 16 C 7.252980 6.498761 4.597598 5.674772 3.900502 17 C 8.349148 7.302227 5.021195 6.008458 4.076468 18 C 9.098757 7.747208 5.356058 6.118691 4.397536 19 H 9.817797 8.318833 5.792290 6.461491 4.757337 20 H 9.748166 8.509471 6.242050 6.995519 5.350350 21 H 8.516034 7.004109 4.654586 5.298852 3.780337 22 H 8.046059 6.899644 4.514047 5.503599 3.499476 23 H 9.133073 8.256049 6.030737 7.053263 5.087200 24 H 7.794504 7.173805 5.442273 6.464568 4.822151 25 H 6.523824 5.570478 3.687442 4.708690 3.092497 26 Br 8.593957 8.624409 7.174903 8.362057 6.588601 27 H 5.997524 6.014974 4.880258 6.068573 4.560641 28 H 6.967105 6.647513 4.991528 6.204841 4.367478 16 17 18 19 20 16 C 0.000000 17 C 1.528392 0.000000 18 C 2.545723 1.531139 0.000000 19 H 3.488743 2.182926 1.093495 0.000000 20 H 2.918298 2.182145 1.094587 1.764722 0.000000 21 H 2.718476 2.179470 1.093755 1.765398 1.765219 22 H 2.143531 1.094190 2.162440 2.437363 3.070352 23 H 2.147928 1.093609 2.162725 2.593211 2.450818 24 H 1.092648 2.167391 2.814440 3.853492 2.763376 25 H 1.095266 2.155033 2.754069 3.698275 3.262295 26 Br 3.071399 3.713212 4.956123 5.709514 4.920098 27 H 2.230946 3.526679 4.762446 5.642101 5.107778 28 H 2.245240 2.723120 4.223151 4.830160 4.767338 21 22 23 24 25 21 H 0.000000 22 H 2.606596 0.000000 23 H 3.071368 1.759025 0.000000 24 H 3.031436 3.056495 2.489628 0.000000 25 H 2.475832 2.504416 3.052240 1.761331 0.000000 26 Br 5.539269 4.251332 3.232808 2.866836 4.033036 27 H 4.847769 3.731232 3.826256 2.580344 2.511860 28 H 4.580369 2.571567 2.813190 3.006552 2.855686 26 27 28 26 Br 0.000000 27 H 2.646431 0.000000 28 H 2.624625 1.835650 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.313077 -0.246778 0.151173 2 8 0 -0.740743 0.192725 0.908984 3 6 0 -1.763597 -0.435213 0.452412 4 6 0 -2.986974 0.237242 0.082227 5 6 0 -4.097986 -0.495053 -0.368117 6 6 0 -4.060744 -1.868036 -0.496722 7 6 0 -2.872096 -2.542187 -0.157869 8 6 0 -1.765660 -1.862086 0.298017 9 1 0 -0.863643 -2.400575 0.566541 10 1 0 -2.825530 -3.623560 -0.254801 11 1 0 -4.923780 -2.418678 -0.852841 12 1 0 -4.991627 0.065678 -0.621780 13 6 0 -3.068157 1.687709 0.171992 14 8 0 -4.071814 2.363146 -0.038203 15 1 0 -2.147443 2.168812 0.544855 16 6 0 1.428960 1.068511 -0.556322 17 6 0 1.923262 2.209741 0.332071 18 6 0 1.918270 3.561078 -0.387825 19 1 0 2.053878 4.388680 0.313898 20 1 0 2.722906 3.621148 -1.127469 21 1 0 0.973649 3.724559 -0.914384 22 1 0 1.285166 2.260368 1.219495 23 1 0 2.934401 1.976788 0.677484 24 1 0 2.082172 0.949496 -1.424094 25 1 0 0.429284 1.309390 -0.933458 26 35 0 3.533415 -1.113057 -0.060820 27 1 0 0.905570 -1.092429 -0.373224 28 1 0 1.385793 -0.309228 1.215986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6854830 0.2178529 0.1697573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1103.6584232071 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.50D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.000488 -0.000823 -0.011396 Ang= -1.31 deg. 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. SCF Done: E(RB3LYP) = -3152.43186964 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0017 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 -0.001839567 0.002523457 -0.018367175 2 8 0.003818924 -0.002611962 0.007605931 3 6 -0.003648269 0.000456554 -0.001076428 4 6 0.001616262 -0.002692355 -0.001345983 5 6 0.000417529 -0.000265455 -0.000489273 6 6 -0.000100055 -0.000158475 0.000584428 7 6 -0.000294993 0.000001166 -0.000748251 8 6 0.001484790 0.000249484 0.000401209 9 1 -0.000316811 0.000258807 0.000291768 10 1 0.000041044 0.000039988 0.000079222 11 1 -0.000063079 0.000125944 0.000073368 12 1 0.000013822 -0.000009083 0.000050992 13 6 -0.004261772 0.009451348 0.005898851 14 8 0.001651171 -0.003715478 -0.001725327 15 1 0.001138331 -0.002699605 -0.002117609 16 6 -0.000027456 -0.000658840 0.002571581 17 6 -0.000017166 -0.000042156 0.000701310 18 6 -0.000206411 0.000099165 -0.001116091 19 1 -0.000115863 0.000048006 -0.000548720 20 1 0.000719112 -0.000191285 0.000285777 21 1 -0.000608609 0.000153699 0.000702876 22 1 0.000963560 -0.000628951 0.000227034 23 1 -0.000522641 0.000477354 0.000130707 24 1 0.000395764 -0.000838949 0.000809614 25 1 -0.000350548 0.000100534 0.000143696 26 35 0.000689925 -0.000381738 0.003330967 27 1 -0.000324852 0.000011156 0.002417907 28 1 -0.000252143 0.000897669 0.001227618 ------------------------------------------------------------------- Cartesian Forces: Max 0.018367175 RMS 0.002815960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922799 RMS 0.001012919 Search for a saddle point. Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00210 0.00161 0.00243 0.00415 0.00740 Eigenvalues --- 0.01332 0.01585 0.01655 0.01816 0.01986 Eigenvalues --- 0.02049 0.02131 0.02163 0.02193 0.02215 Eigenvalues --- 0.02277 0.03155 0.03190 0.03549 0.03814 Eigenvalues --- 0.04461 0.04829 0.05437 0.05498 0.05855 Eigenvalues --- 0.07106 0.08065 0.08231 0.08267 0.11870 Eigenvalues --- 0.12047 0.12156 0.15374 0.15992 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16031 0.18408 0.19250 0.21345 0.21897 Eigenvalues --- 0.21960 0.21999 0.22028 0.22459 0.24436 Eigenvalues --- 0.24977 0.24998 0.29191 0.29282 0.31229 Eigenvalues --- 0.33450 0.34277 0.34316 0.34331 0.34347 Eigenvalues --- 0.34354 0.34437 0.34571 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36960 0.37632 Eigenvalues --- 0.37721 0.38904 0.42793 0.44012 0.47706 Eigenvalues --- 0.48910 0.70402 0.91830 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 -0.62413 0.32861 -0.29117 -0.27807 -0.26538 D13 D3 D1 D8 D9 1 -0.24867 -0.17936 -0.16428 -0.12212 -0.10943 RFO step: Lambda0=6.669378193D-03 Lambda=-3.30268292D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.12272335 RMS(Int)= 0.00298087 Iteration 2 RMS(Cart)= 0.00916031 RMS(Int)= 0.00053844 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00053833 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21947 0.00492 0.00000 -0.22370 -0.22388 3.99560 R2 2.83078 0.00098 0.00000 0.00782 0.00782 2.83861 R3 4.52165 -0.00330 0.00000 0.14427 0.14427 4.66593 R4 2.03194 -0.00020 0.00000 -0.00235 -0.00235 2.02959 R5 2.02034 0.00042 0.00000 -0.00292 -0.00162 2.01872 R6 2.42666 -0.00204 0.00000 0.00786 0.00786 2.43452 R7 4.16956 0.00296 0.00000 -0.08855 -0.08902 4.08054 R8 2.72925 0.00043 0.00000 -0.00555 -0.00555 2.72371 R9 2.71214 0.00095 0.00000 -0.00443 -0.00443 2.70772 R10 2.65465 0.00010 0.00000 -0.00084 -0.00084 2.65381 R11 2.75051 -0.00051 0.00000 0.00234 0.00234 2.75285 R12 2.60687 -0.00020 0.00000 0.00018 0.00018 2.60705 R13 2.05047 0.00005 0.00000 -0.00019 -0.00019 2.05028 R14 2.66055 0.00033 0.00000 -0.00201 -0.00201 2.65853 R15 2.04829 -0.00001 0.00000 -0.00016 -0.00016 2.04813 R16 2.60108 -0.00034 0.00000 0.00146 0.00146 2.60254 R17 2.05358 0.00004 0.00000 -0.00040 -0.00040 2.05318 R18 2.04903 -0.00002 0.00000 -0.00077 -0.00077 2.04826 R19 2.32038 0.00097 0.00000 -0.00160 -0.00160 2.31878 R20 2.08573 0.00021 0.00000 -0.00017 -0.00017 2.08556 R21 2.88824 -0.00020 0.00000 0.00075 0.00075 2.88899 R22 2.06480 -0.00021 0.00000 -0.00184 -0.00184 2.06296 R23 2.06975 -0.00008 0.00000 -0.00136 -0.00136 2.06840 R24 2.89343 -0.00003 0.00000 -0.00053 -0.00053 2.89290 R25 2.06772 -0.00042 0.00000 -0.00067 -0.00067 2.06705 R26 2.06662 0.00034 0.00000 0.00039 0.00039 2.06701 R27 2.06641 -0.00002 0.00000 0.00030 0.00030 2.06671 R28 2.06847 -0.00009 0.00000 0.00016 0.00016 2.06863 R29 2.06690 0.00006 0.00000 -0.00021 -0.00021 2.06669 A1 1.62945 -0.00199 0.00000 0.02377 0.02314 1.65259 A2 2.84002 -0.00051 0.00000 0.00813 0.00806 2.84809 A3 1.54252 -0.00018 0.00000 0.02527 0.02570 1.56822 A4 1.77650 0.00249 0.00000 -0.02153 -0.02168 1.75482 A5 2.08234 0.00001 0.00000 0.00500 0.00312 2.08546 A6 2.11346 -0.00020 0.00000 0.01463 0.01332 2.12679 A7 1.59453 0.00000 0.00000 -0.04442 -0.04409 1.55044 A8 1.57478 0.00031 0.00000 -0.03944 -0.03919 1.53559 A9 2.05507 -0.00060 0.00000 0.00893 0.00577 2.06084 A10 2.11267 0.00105 0.00000 -0.01842 -0.01711 2.09556 A11 2.35451 0.00054 0.00000 0.03952 0.04059 2.39510 A12 2.13906 0.00004 0.00000 -0.00650 -0.00650 2.13255 A13 2.12416 0.00057 0.00000 0.00375 0.00374 2.12790 A14 2.01985 -0.00060 0.00000 0.00277 0.00277 2.02262 A15 2.10526 0.00026 0.00000 0.00010 0.00010 2.10536 A16 2.08913 -0.00036 0.00000 0.00011 0.00011 2.08924 A17 2.08879 0.00010 0.00000 -0.00020 -0.00020 2.08859 A18 2.12629 0.00009 0.00000 -0.00131 -0.00131 2.12498 A19 2.04532 -0.00003 0.00000 0.00076 0.00075 2.04607 A20 2.11154 -0.00006 0.00000 0.00060 0.00059 2.11213 A21 2.06795 -0.00005 0.00000 0.00048 0.00048 2.06843 A22 2.11151 0.00005 0.00000 -0.00043 -0.00043 2.11108 A23 2.10371 -0.00000 0.00000 -0.00004 -0.00005 2.10367 A24 2.11973 0.00006 0.00000 -0.00049 -0.00049 2.11924 A25 2.08426 -0.00010 0.00000 0.00053 0.00052 2.08477 A26 2.07919 0.00004 0.00000 -0.00006 -0.00007 2.07912 A27 2.12707 0.00025 0.00000 -0.00148 -0.00149 2.12558 A28 2.05545 -0.00027 0.00000 0.00314 0.00312 2.05857 A29 2.10058 0.00002 0.00000 -0.00178 -0.00180 2.09878 A30 2.19347 0.00056 0.00000 -0.00098 -0.00187 2.19159 A31 1.99181 0.00050 0.00000 0.00483 0.00394 1.99576 A32 2.09429 -0.00046 0.00000 0.00237 0.00148 2.09577 A33 1.98899 -0.00068 0.00000 -0.00517 -0.00523 1.98376 A34 1.90255 0.00039 0.00000 -0.00541 -0.00547 1.89709 A35 1.85993 0.00037 0.00000 0.01680 0.01680 1.87673 A36 1.92796 0.00013 0.00000 -0.00601 -0.00608 1.92188 A37 1.90828 0.00014 0.00000 0.00374 0.00372 1.91201 A38 1.87144 -0.00033 0.00000 -0.00308 -0.00305 1.86839 A39 1.96563 0.00060 0.00000 0.00304 0.00303 1.96867 A40 1.89375 -0.00026 0.00000 0.00228 0.00227 1.89602 A41 1.90028 -0.00031 0.00000 -0.00435 -0.00435 1.89593 A42 1.91621 0.00002 0.00000 0.00055 0.00054 1.91675 A43 1.91720 -0.00028 0.00000 -0.00305 -0.00305 1.91415 A44 1.86804 0.00020 0.00000 0.00150 0.00150 1.86954 A45 1.94533 -0.00002 0.00000 0.00047 0.00047 1.94580 A46 1.94308 0.00004 0.00000 0.00017 0.00017 1.94325 A47 1.94023 -0.00002 0.00000 -0.00110 -0.00110 1.93912 A48 1.87647 0.00006 0.00000 0.00005 0.00005 1.87652 A49 1.87855 -0.00011 0.00000 0.00006 0.00006 1.87862 A50 1.87691 0.00004 0.00000 0.00038 0.00038 1.87729 D1 1.92024 0.00011 0.00000 -0.11450 -0.11419 1.80605 D2 -1.72119 0.00066 0.00000 -0.05199 -0.05173 -1.77292 D3 -0.16139 0.00011 0.00000 -0.12082 -0.11968 -0.28107 D4 1.49336 0.00002 0.00000 -0.06685 -0.06697 1.42638 D5 -2.62736 -0.00001 0.00000 -0.08254 -0.08265 -2.71002 D6 -0.61290 -0.00000 0.00000 -0.08002 -0.08016 -0.69305 D7 -1.50230 0.00019 0.00000 -0.08817 -0.08794 -1.59024 D8 0.66017 0.00016 0.00000 -0.10387 -0.10362 0.55655 D9 2.67464 0.00017 0.00000 -0.10135 -0.10113 2.57351 D10 3.06464 -0.00131 0.00000 -0.02419 -0.02405 3.04058 D11 -1.05608 -0.00134 0.00000 -0.03988 -0.03973 -1.09581 D12 0.95838 -0.00133 0.00000 -0.03736 -0.03724 0.92115 D13 0.19945 0.00209 0.00000 -0.14508 -0.14533 0.05413 D14 2.36192 0.00207 0.00000 -0.16077 -0.16100 2.20092 D15 -1.90680 0.00208 0.00000 -0.15825 -0.15851 -2.06531 D16 -2.34770 0.00013 0.00000 0.00870 0.00666 -2.34105 D17 0.81119 0.00002 0.00000 0.00787 0.00584 0.81703 D18 -2.88926 -0.00002 0.00000 0.01752 0.01956 -2.86970 D19 0.26964 -0.00014 0.00000 0.01670 0.01874 0.28838 D20 -3.10168 -0.00041 0.00000 -0.00465 -0.00465 -3.10633 D21 0.04376 -0.00052 0.00000 -0.00923 -0.00923 0.03454 D22 0.02357 -0.00030 0.00000 -0.00386 -0.00386 0.01971 D23 -3.11417 -0.00041 0.00000 -0.00844 -0.00844 -3.12261 D24 3.11129 0.00026 0.00000 0.00374 0.00374 3.11502 D25 -0.01602 0.00039 0.00000 0.01390 0.01391 -0.00210 D26 -0.01412 0.00015 0.00000 0.00306 0.00305 -0.01106 D27 -3.14142 0.00028 0.00000 0.01322 0.01323 -3.12819 D28 -0.02000 0.00030 0.00000 0.00330 0.00329 -0.01670 D29 3.13103 0.00002 0.00000 -0.00242 -0.00242 3.12861 D30 3.11775 0.00041 0.00000 0.00787 0.00787 3.12562 D31 -0.01442 0.00013 0.00000 0.00216 0.00216 -0.01226 D32 -3.06272 -0.00400 0.00000 -0.04362 -0.04362 -3.10634 D33 -0.01307 0.00348 0.00000 0.03548 0.03549 0.02242 D34 0.08269 -0.00411 0.00000 -0.04816 -0.04816 0.03453 D35 3.13234 0.00337 0.00000 0.03095 0.03095 -3.11989 D36 0.00527 -0.00015 0.00000 -0.00155 -0.00156 0.00371 D37 -3.13331 -0.00024 0.00000 -0.00441 -0.00441 -3.13771 D38 3.13708 0.00014 0.00000 0.00438 0.00437 3.14145 D39 -0.00150 0.00005 0.00000 0.00152 0.00152 0.00002 D40 0.00465 -0.00000 0.00000 0.00065 0.00066 0.00531 D41 -3.14004 -0.00008 0.00000 -0.00625 -0.00624 3.13690 D42 -3.13994 0.00009 0.00000 0.00349 0.00349 -3.13644 D43 -0.00145 0.00000 0.00000 -0.00341 -0.00341 -0.00485 D44 0.00031 -0.00000 0.00000 -0.00155 -0.00155 -0.00124 D45 3.12725 -0.00014 0.00000 -0.01193 -0.01191 3.11534 D46 -3.13819 0.00008 0.00000 0.00534 0.00533 -3.13286 D47 -0.01125 -0.00006 0.00000 -0.00504 -0.00503 -0.01628 D48 -3.05738 -0.00041 0.00000 0.04895 0.04896 -3.00841 D49 -0.93237 -0.00017 0.00000 0.05322 0.05323 -0.87914 D50 1.09497 -0.00024 0.00000 0.05388 0.05389 1.14886 D51 1.07711 -0.00052 0.00000 0.06454 0.06452 1.14164 D52 -3.08107 -0.00028 0.00000 0.06880 0.06879 -3.01227 D53 -1.05373 -0.00035 0.00000 0.06947 0.06946 -0.98427 D54 -0.97837 -0.00028 0.00000 0.06960 0.06960 -0.90877 D55 1.14663 -0.00004 0.00000 0.07387 0.07387 1.22050 D56 -3.10921 -0.00011 0.00000 0.07453 0.07453 -3.03468 D57 2.91711 0.00050 0.00000 0.11237 0.11237 3.02949 D58 -1.27095 0.00059 0.00000 0.11287 0.11287 -1.15808 D59 0.82129 0.00065 0.00000 0.11272 0.11272 0.93401 D60 0.80490 0.00041 0.00000 0.10705 0.10704 0.91194 D61 2.90002 0.00050 0.00000 0.10754 0.10754 3.00756 D62 -1.29093 0.00057 0.00000 0.10740 0.10739 -1.18354 D63 -1.24481 0.00031 0.00000 0.10670 0.10670 -1.13811 D64 0.85031 0.00041 0.00000 0.10720 0.10720 0.95751 D65 2.94255 0.00047 0.00000 0.10705 0.10705 3.04960 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.456422 0.001800 NO RMS Displacement 0.128749 0.001200 NO Predicted change in Energy= 2.013220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028698 0.111299 -0.199827 2 8 0 -0.025514 0.062810 1.913300 3 6 0 1.071398 -0.002454 2.585771 4 6 0 1.242160 -0.913329 3.689656 5 6 0 2.437198 -0.927692 4.427107 6 6 0 3.491844 -0.094195 4.116826 7 6 0 3.351254 0.791815 3.033125 8 6 0 2.191000 0.842415 2.292891 9 1 0 2.094188 1.549391 1.477025 10 1 0 4.170691 1.458128 2.778135 11 1 0 4.409776 -0.118583 4.692572 12 1 0 2.501757 -1.626801 5.254285 13 6 0 0.164780 -1.827289 4.044671 14 8 0 0.180596 -2.619711 4.981399 15 1 0 -0.724499 -1.756626 3.394907 16 6 0 -0.381685 -1.324084 -0.366095 17 6 0 -1.890312 -1.547226 -0.259115 18 6 0 -2.271059 -3.029910 -0.244768 19 1 0 -3.339262 -3.167359 -0.054690 20 1 0 -2.042391 -3.509189 -1.202009 21 1 0 -1.723911 -3.569448 0.533426 22 1 0 -2.251499 -1.062683 0.652609 23 1 0 -2.377749 -1.050025 -1.102694 24 1 0 -0.016502 -1.682994 -1.330238 25 1 0 0.130263 -1.905053 0.407480 26 35 0 -0.022656 0.870885 -2.548626 27 1 0 1.072430 0.362062 -0.164529 28 1 0 -0.680501 0.878150 0.024144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.114378 0.000000 3 C 2.976527 1.288290 0.000000 4 C 4.201241 2.390666 1.441324 0.000000 5 C 5.318730 3.655854 2.472244 1.404335 0.000000 6 C 5.537969 4.153551 2.865503 2.431982 1.379590 7 C 4.685558 3.631532 2.455348 2.790489 2.394867 8 C 3.379900 2.380085 1.432861 2.435957 2.783660 9 H 3.024266 2.625527 2.164172 3.418578 3.867373 10 H 5.276202 4.505884 3.431607 3.876981 3.378793 11 H 6.571320 5.237275 3.949286 3.416322 2.148532 12 H 6.235731 4.517086 3.435898 2.131594 1.084963 13 C 4.668233 2.855071 2.506066 1.456745 2.473745 14 O 5.858890 4.080641 3.658223 2.388987 2.874443 15 H 4.120505 2.448283 2.637625 2.160040 3.427666 16 C 1.502127 2.691835 3.545654 4.388018 5.574765 17 C 2.537089 3.284673 4.387644 5.080059 6.408732 18 C 3.893340 4.389151 5.324420 5.683512 6.957975 19 H 4.702534 5.028708 6.036769 6.331682 7.646575 20 H 4.289722 5.150935 6.028279 6.438568 7.643154 21 H 4.142125 4.240508 4.974869 5.080781 6.281279 22 H 2.702624 2.794832 3.987837 4.631588 6.020709 23 H 2.820431 3.983420 5.157401 6.007415 7.333306 24 H 2.121170 3.683538 4.398053 5.232203 6.303820 25 H 2.108273 2.482790 3.041474 3.604512 4.736516 26 Br 2.469102 4.534510 5.321814 6.610547 7.612267 27 H 1.074013 2.369052 2.774351 4.063271 4.960764 28 H 1.068263 2.159328 3.225918 4.510211 5.689218 6 7 8 9 10 6 C 0.000000 7 C 1.406836 0.000000 8 C 2.428203 1.377206 0.000000 9 H 3.409306 2.139062 1.083894 0.000000 10 H 2.159314 1.086494 2.129259 2.452159 0.000000 11 H 1.083825 2.168653 3.406604 4.299282 2.491636 12 H 2.150108 3.391887 3.868261 4.951969 4.293419 13 C 3.752089 4.246946 3.781748 4.660192 5.333423 14 O 4.253244 5.048501 4.822459 5.772684 6.115882 15 H 4.589378 4.820498 4.058273 4.749001 5.888798 16 C 6.050903 5.474172 4.287497 4.217095 6.192819 17 C 7.087155 6.616946 5.374033 5.336615 7.415713 18 C 7.800831 7.547222 6.429975 6.556672 8.412881 19 H 8.573791 8.364967 7.223103 7.356375 9.263877 20 H 8.401188 8.094839 7.005169 7.062418 8.894840 21 H 7.219574 7.143278 6.155224 6.455290 8.066076 22 H 6.776781 6.363715 5.104480 5.136885 7.219202 23 H 7.912593 7.301976 5.998733 5.780150 8.014595 24 H 6.671078 6.041970 4.937390 4.773264 6.654169 25 H 5.323408 4.953977 3.917906 4.115107 5.766806 26 Br 7.596798 6.522688 5.323662 4.598615 6.804660 27 H 4.938799 3.950028 2.742417 2.269017 4.411332 28 H 5.924860 5.031548 3.659783 3.203174 5.608468 11 12 13 14 15 11 H 0.000000 12 H 2.496153 0.000000 13 C 4.621627 2.639095 0.000000 14 O 4.921893 2.539316 1.227046 0.000000 15 H 5.543275 3.725972 1.103632 2.020166 0.000000 16 C 7.071170 6.324124 4.472885 5.530868 3.801282 17 C 8.139493 7.049410 4.777491 5.736016 3.841204 18 C 8.802653 7.415393 5.077292 5.787200 4.154555 19 H 9.585360 8.042141 5.556875 6.168590 4.552677 20 H 9.374047 8.116428 5.935322 6.630790 5.093128 21 H 8.174906 6.626965 4.350991 4.930884 3.531745 22 H 7.847624 6.639811 4.234278 5.203638 3.214574 23 H 8.973471 8.034515 5.793441 6.784189 4.843649 24 H 7.636332 7.049874 5.379901 6.383811 4.778459 25 H 6.314089 5.403047 3.638186 4.629687 3.110846 26 Br 8.547540 8.573011 7.126489 8.302219 6.536205 27 H 5.912726 5.946604 4.830575 6.013894 4.515238 28 H 6.978439 6.614826 4.919201 6.127879 4.278554 16 17 18 19 20 16 C 0.000000 17 C 1.528789 0.000000 18 C 2.548391 1.530858 0.000000 19 H 3.498843 2.183135 1.093654 0.000000 20 H 2.869039 2.182081 1.094673 1.764954 0.000000 21 H 2.766292 2.178346 1.093644 1.765478 1.765445 22 H 2.145295 1.093836 2.162325 2.472481 3.077129 23 H 2.145218 1.093813 2.160408 2.550671 2.483911 24 H 1.091672 2.162614 2.841734 3.856306 2.730505 25 H 1.094548 2.157572 2.730765 3.720836 3.143905 26 Br 3.116124 3.818018 5.057596 5.790251 5.007770 27 H 2.235658 3.525928 4.763489 5.650832 5.075930 28 H 2.256416 2.725129 4.227898 4.841629 4.754676 21 22 23 24 25 21 H 0.000000 22 H 2.564454 0.000000 23 H 3.074391 1.759882 0.000000 24 H 3.153917 3.051504 2.455181 0.000000 25 H 2.494802 2.538201 3.049889 1.757986 0.000000 26 Br 5.666557 4.353657 3.365573 2.829630 4.058051 27 H 4.874775 3.707576 3.844201 2.593628 2.520850 28 H 4.596651 2.574847 2.805044 2.972323 2.924125 26 27 28 26 Br 0.000000 27 H 2.672458 0.000000 28 H 2.655552 1.837039 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.258480 -0.219268 0.225655 2 8 0 -0.688775 0.136471 0.968784 3 6 0 -1.695168 -0.494668 0.470258 4 6 0 -2.923001 0.173503 0.118990 5 6 0 -4.014733 -0.553276 -0.383076 6 6 0 -3.951153 -1.917696 -0.576944 7 6 0 -2.756289 -2.586808 -0.254799 8 6 0 -1.667952 -1.910169 0.249559 9 1 0 -0.765019 -2.448265 0.514117 10 1 0 -2.690983 -3.661930 -0.397343 11 1 0 -4.800502 -2.465326 -0.968587 12 1 0 -4.915915 0.003377 -0.617924 13 6 0 -3.033289 1.616311 0.287054 14 8 0 -4.034467 2.287270 0.056619 15 1 0 -2.117630 2.101478 0.666772 16 6 0 1.320319 1.052990 -0.570536 17 6 0 1.697912 2.279231 0.260699 18 6 0 1.574699 3.588216 -0.523457 19 1 0 1.739447 4.457401 0.119547 20 1 0 2.306525 3.636136 -1.336134 21 1 0 0.580644 3.688726 -0.968215 22 1 0 1.054147 2.314197 1.144340 23 1 0 2.725420 2.157892 0.615567 24 1 0 2.031572 0.920004 -1.387960 25 1 0 0.335819 1.206582 -1.023530 26 35 0 3.574747 -1.031954 -0.040639 27 1 0 0.911525 -1.120607 -0.244148 28 1 0 1.415777 -0.231398 1.282204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6856326 0.2232753 0.1737830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1108.3669965717 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.49D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999887 0.000039 -0.001222 -0.014952 Ang= 1.72 deg. 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. SCF Done: E(RB3LYP) = -3152.43007673 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0017 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 -0.000329012 -0.001269329 -0.007498352 2 8 0.001934363 -0.002686598 0.006469587 3 6 -0.000208856 0.000310962 0.000101354 4 6 0.000185135 -0.000368912 -0.000254608 5 6 0.000174850 0.000153111 0.000061309 6 6 -0.000086375 -0.000276406 0.000089123 7 6 -0.000261186 0.000164612 -0.000175489 8 6 0.000440767 0.000048309 0.000366800 9 1 -0.000085997 0.000154403 0.000128803 10 1 0.000005180 -0.000053860 -0.000007531 11 1 -0.000018939 0.000033933 -0.000022487 12 1 -0.000007025 -0.000042801 -0.000070203 13 6 -0.000652257 0.001890877 0.001027606 14 8 0.000201576 -0.000787090 -0.000377908 15 1 0.000083761 -0.000482836 -0.000160969 16 6 -0.000925588 0.000620795 0.001172670 17 6 -0.000421344 -0.000148984 -0.000045095 18 6 0.000186287 0.000354432 -0.000770950 19 1 -0.000034863 0.000190297 -0.000305087 20 1 0.000476509 0.000037780 0.000160975 21 1 -0.000332186 -0.000038525 0.000486700 22 1 0.000610970 -0.000715204 0.000243540 23 1 -0.000512914 0.000715720 0.000165266 24 1 0.000655060 -0.000891971 0.000633709 25 1 0.000241949 0.000547675 0.000631680 26 35 0.000211720 0.000798248 0.000043531 27 1 -0.000303673 0.000321430 0.000111765 28 1 -0.001227910 0.001419932 -0.002205740 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498352 RMS 0.001270813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885594 RMS 0.000597531 Search for a saddle point. Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00674 0.00182 0.00384 0.00428 0.00739 Eigenvalues --- 0.01332 0.01585 0.01655 0.01810 0.01986 Eigenvalues --- 0.02049 0.02132 0.02163 0.02194 0.02215 Eigenvalues --- 0.02277 0.03155 0.03190 0.03551 0.03823 Eigenvalues --- 0.04461 0.04829 0.05438 0.05498 0.05887 Eigenvalues --- 0.07107 0.08075 0.08231 0.08268 0.11878 Eigenvalues --- 0.12047 0.12156 0.15396 0.15992 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16031 0.18411 0.19670 0.21615 0.21898 Eigenvalues --- 0.21962 0.21999 0.22028 0.22461 0.24439 Eigenvalues --- 0.24981 0.24998 0.29191 0.29281 0.31226 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34478 0.34570 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36959 0.37632 Eigenvalues --- 0.37721 0.38905 0.42794 0.44012 0.47706 Eigenvalues --- 0.48910 0.70398 0.91830 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 -0.60375 0.35968 -0.29336 -0.28443 -0.26514 R7 D3 D1 D8 A8 1 -0.23131 -0.18049 -0.16293 -0.11613 -0.11192 RFO step: Lambda0=2.081571317D-03 Lambda=-1.48112334D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10157170 RMS(Int)= 0.00364202 Iteration 2 RMS(Cart)= 0.00536599 RMS(Int)= 0.00079143 Iteration 3 RMS(Cart)= 0.00001795 RMS(Int)= 0.00079132 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99560 0.00384 0.00000 -0.18537 -0.18521 3.81039 R2 2.83861 -0.00089 0.00000 -0.00322 -0.00322 2.83539 R3 4.66593 0.00020 0.00000 0.18990 0.18990 4.85582 R4 2.02959 -0.00022 0.00000 -0.00292 -0.00292 2.02667 R5 2.01872 0.00011 0.00000 0.00006 0.00175 2.02048 R6 2.43452 0.00013 0.00000 0.00921 0.00921 2.44372 R7 4.08054 0.00389 0.00000 0.01862 0.01763 4.09817 R8 2.72371 0.00003 0.00000 -0.00551 -0.00551 2.71820 R9 2.70772 0.00017 0.00000 -0.00501 -0.00501 2.70270 R10 2.65381 0.00002 0.00000 -0.00077 -0.00077 2.65304 R11 2.75285 0.00000 0.00000 0.00343 0.00343 2.75628 R12 2.60705 -0.00021 0.00000 -0.00032 -0.00032 2.60672 R13 2.05028 -0.00003 0.00000 -0.00046 -0.00046 2.04982 R14 2.65853 0.00010 0.00000 -0.00184 -0.00184 2.65670 R15 2.04813 -0.00003 0.00000 -0.00027 -0.00027 2.04787 R16 2.60254 -0.00025 0.00000 0.00074 0.00074 2.60328 R17 2.05318 -0.00003 0.00000 -0.00060 -0.00060 2.05258 R18 2.04826 0.00001 0.00000 -0.00049 -0.00049 2.04777 R19 2.31878 0.00022 0.00000 -0.00147 -0.00147 2.31731 R20 2.08556 -0.00000 0.00000 -0.00063 -0.00063 2.08493 R21 2.88899 -0.00004 0.00000 0.00113 0.00113 2.89012 R22 2.06296 -0.00005 0.00000 -0.00103 -0.00103 2.06193 R23 2.06840 0.00027 0.00000 0.00078 0.00078 2.06918 R24 2.89290 -0.00060 0.00000 -0.00517 -0.00517 2.88773 R25 2.06705 -0.00032 0.00000 -0.00071 -0.00071 2.06634 R26 2.06701 0.00043 0.00000 0.00144 0.00144 2.06845 R27 2.06671 -0.00004 0.00000 0.00018 0.00018 2.06689 R28 2.06863 -0.00006 0.00000 -0.00004 -0.00004 2.06860 R29 2.06669 0.00020 0.00000 0.00092 0.00092 2.06761 A1 1.65259 -0.00170 0.00000 0.02385 0.02251 1.67510 A2 2.84809 -0.00046 0.00000 0.01064 0.01000 2.85808 A3 1.56822 0.00045 0.00000 0.02617 0.02693 1.59515 A4 1.75482 0.00209 0.00000 -0.01798 -0.01856 1.73626 A5 2.08546 0.00048 0.00000 0.01117 0.00784 2.09330 A6 2.12679 -0.00033 0.00000 0.00641 0.00289 2.12968 A7 1.55044 -0.00057 0.00000 -0.06399 -0.06293 1.48751 A8 1.53559 -0.00066 0.00000 -0.06401 -0.06381 1.47178 A9 2.06084 -0.00030 0.00000 0.00459 -0.00073 2.06011 A10 2.09556 0.00128 0.00000 -0.00625 -0.00381 2.09176 A11 2.39510 0.00068 0.00000 0.03934 0.03944 2.43453 A12 2.13255 -0.00036 0.00000 -0.00840 -0.00842 2.12413 A13 2.12790 0.00049 0.00000 0.00455 0.00453 2.13244 A14 2.02262 -0.00013 0.00000 0.00365 0.00360 2.02622 A15 2.10536 0.00007 0.00000 -0.00035 -0.00038 2.10498 A16 2.08924 -0.00005 0.00000 0.00103 0.00103 2.09027 A17 2.08859 -0.00002 0.00000 -0.00068 -0.00068 2.08791 A18 2.12498 -0.00001 0.00000 -0.00154 -0.00156 2.12341 A19 2.04607 -0.00003 0.00000 0.00027 0.00028 2.04634 A20 2.11213 0.00004 0.00000 0.00127 0.00128 2.11341 A21 2.06843 0.00000 0.00000 0.00081 0.00078 2.06922 A22 2.11108 0.00003 0.00000 -0.00035 -0.00034 2.11074 A23 2.10367 -0.00003 0.00000 -0.00046 -0.00046 2.10321 A24 2.11924 0.00004 0.00000 -0.00034 -0.00037 2.11888 A25 2.08477 -0.00004 0.00000 0.00060 0.00061 2.08538 A26 2.07912 -0.00000 0.00000 -0.00023 -0.00022 2.07890 A27 2.12558 0.00004 0.00000 -0.00198 -0.00201 2.12357 A28 2.05857 -0.00003 0.00000 0.00359 0.00360 2.06217 A29 2.09878 -0.00001 0.00000 -0.00164 -0.00163 2.09715 A30 2.19159 0.00008 0.00000 -0.00251 -0.00252 2.18907 A31 1.99576 0.00020 0.00000 0.00355 0.00354 1.99930 A32 2.09577 -0.00027 0.00000 -0.00096 -0.00097 2.09480 A33 1.98376 -0.00046 0.00000 -0.00327 -0.00330 1.98046 A34 1.89709 0.00030 0.00000 -0.00347 -0.00349 1.89359 A35 1.87673 -0.00020 0.00000 0.00472 0.00471 1.88144 A36 1.92188 0.00008 0.00000 -0.00450 -0.00452 1.91736 A37 1.91201 0.00050 0.00000 0.01032 0.01032 1.92233 A38 1.86839 -0.00022 0.00000 -0.00374 -0.00372 1.86467 A39 1.96867 -0.00009 0.00000 -0.00166 -0.00166 1.96701 A40 1.89602 0.00003 0.00000 0.00268 0.00267 1.89869 A41 1.89593 -0.00002 0.00000 -0.00084 -0.00084 1.89509 A42 1.91675 0.00004 0.00000 -0.00286 -0.00285 1.91390 A43 1.91415 0.00002 0.00000 0.00102 0.00102 1.91517 A44 1.86954 0.00002 0.00000 0.00188 0.00188 1.87142 A45 1.94580 -0.00025 0.00000 -0.00291 -0.00291 1.94289 A46 1.94325 -0.00015 0.00000 -0.00338 -0.00338 1.93987 A47 1.93912 0.00014 0.00000 0.00206 0.00206 1.94118 A48 1.87652 0.00022 0.00000 0.00170 0.00169 1.87821 A49 1.87862 -0.00001 0.00000 0.00137 0.00137 1.87999 A50 1.87729 0.00006 0.00000 0.00144 0.00144 1.87874 D1 1.80605 0.00051 0.00000 -0.09237 -0.09286 1.71319 D2 -1.77292 0.00041 0.00000 0.03074 0.03128 -1.74164 D3 -0.28107 0.00005 0.00000 -0.10705 -0.10531 -0.38638 D4 1.42638 0.00014 0.00000 -0.02170 -0.02185 1.40453 D5 -2.71002 0.00015 0.00000 -0.03233 -0.03247 -2.74249 D6 -0.69305 -0.00006 0.00000 -0.03600 -0.03616 -0.72921 D7 -1.59024 0.00041 0.00000 -0.05962 -0.05932 -1.64956 D8 0.55655 0.00042 0.00000 -0.07024 -0.06995 0.48660 D9 2.57351 0.00021 0.00000 -0.07392 -0.07363 2.49988 D10 3.04058 -0.00026 0.00000 0.02327 0.02340 3.06398 D11 -1.09581 -0.00025 0.00000 0.01264 0.01278 -1.08303 D12 0.92115 -0.00046 0.00000 0.00896 0.00909 0.93024 D13 0.05413 0.00087 0.00000 -0.14640 -0.14667 -0.09254 D14 2.20092 0.00089 0.00000 -0.15702 -0.15729 2.04362 D15 -2.06531 0.00068 0.00000 -0.16070 -0.16098 -2.22628 D16 -2.34105 0.00007 0.00000 0.00234 0.00012 -2.34093 D17 0.81703 0.00016 0.00000 0.01736 0.01511 0.83214 D18 -2.86970 -0.00016 0.00000 0.02315 0.02540 -2.84430 D19 0.28838 -0.00007 0.00000 0.03816 0.04039 0.32877 D20 -3.10633 -0.00015 0.00000 -0.00256 -0.00261 -3.10894 D21 0.03454 -0.00018 0.00000 -0.00956 -0.00960 0.02494 D22 0.01971 -0.00022 0.00000 -0.01671 -0.01672 0.00299 D23 -3.12261 -0.00025 0.00000 -0.02370 -0.02371 3.13686 D24 3.11502 0.00009 0.00000 0.00274 0.00267 3.11770 D25 -0.00210 0.00011 0.00000 0.00435 0.00430 0.00220 D26 -0.01106 0.00017 0.00000 0.01697 0.01698 0.00592 D27 -3.12819 0.00019 0.00000 0.01858 0.01861 -3.10958 D28 -0.01670 0.00011 0.00000 0.00368 0.00366 -0.01304 D29 3.12861 0.00009 0.00000 0.00636 0.00635 3.13496 D30 3.12562 0.00014 0.00000 0.01067 0.01064 3.13626 D31 -0.01226 0.00012 0.00000 0.01335 0.01333 0.00107 D32 -3.10634 -0.00079 0.00000 -0.01929 -0.01930 -3.12564 D33 0.02242 0.00046 0.00000 -0.01275 -0.01275 0.00967 D34 0.03453 -0.00082 0.00000 -0.02622 -0.02622 0.00831 D35 -3.11989 0.00043 0.00000 -0.01967 -0.01967 -3.13956 D36 0.00371 0.00006 0.00000 0.01002 0.01002 0.01373 D37 -3.13771 -0.00003 0.00000 0.00327 0.00328 -3.13444 D38 3.14145 0.00008 0.00000 0.00724 0.00722 -3.13451 D39 0.00002 -0.00000 0.00000 0.00049 0.00048 0.00051 D40 0.00531 -0.00011 0.00000 -0.00995 -0.00994 -0.00463 D41 3.13690 -0.00007 0.00000 -0.00780 -0.00779 3.12911 D42 -3.13644 -0.00002 0.00000 -0.00323 -0.00323 -3.13967 D43 -0.00485 0.00002 0.00000 -0.00108 -0.00108 -0.00594 D44 -0.00124 -0.00001 0.00000 -0.00403 -0.00403 -0.00526 D45 3.11534 -0.00003 0.00000 -0.00561 -0.00562 3.10972 D46 -3.13286 -0.00006 0.00000 -0.00618 -0.00617 -3.13903 D47 -0.01628 -0.00007 0.00000 -0.00776 -0.00776 -0.02404 D48 -3.00841 -0.00027 0.00000 0.00137 0.00137 -3.00704 D49 -0.87914 -0.00026 0.00000 -0.00146 -0.00146 -0.88060 D50 1.14886 -0.00023 0.00000 0.00176 0.00176 1.15062 D51 1.14164 -0.00040 0.00000 0.01157 0.01156 1.15320 D52 -3.01227 -0.00039 0.00000 0.00874 0.00873 -3.00355 D53 -0.98427 -0.00036 0.00000 0.01196 0.01195 -0.97232 D54 -0.90877 -0.00048 0.00000 0.01261 0.01262 -0.89615 D55 1.22050 -0.00047 0.00000 0.00978 0.00979 1.23029 D56 -3.03468 -0.00044 0.00000 0.01300 0.01301 -3.02167 D57 3.02949 0.00028 0.00000 0.17208 0.17208 -3.08162 D58 -1.15808 0.00029 0.00000 0.16996 0.16997 -0.98811 D59 0.93401 0.00036 0.00000 0.17091 0.17091 1.10492 D60 0.91194 0.00028 0.00000 0.17181 0.17181 1.08375 D61 3.00756 0.00029 0.00000 0.16969 0.16969 -3.10593 D62 -1.18354 0.00036 0.00000 0.17064 0.17064 -1.01290 D63 -1.13811 0.00021 0.00000 0.17062 0.17061 -0.96750 D64 0.95751 0.00022 0.00000 0.16849 0.16850 1.12601 D65 3.04960 0.00029 0.00000 0.16944 0.16944 -3.06415 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.512407 0.001800 NO RMS Displacement 0.102936 0.001200 NO Predicted change in Energy= 3.799717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020019 0.171960 -0.128294 2 8 0 -0.052192 0.132378 1.887431 3 6 0 1.054602 0.020065 2.546719 4 6 0 1.189652 -0.897200 3.646448 5 6 0 2.389668 -0.972468 4.371231 6 6 0 3.479251 -0.189447 4.051099 7 6 0 3.366042 0.714125 2.980029 8 6 0 2.201071 0.823035 2.252874 9 1 0 2.126037 1.547113 1.450165 10 1 0 4.210853 1.346346 2.722400 11 1 0 4.402137 -0.261880 4.614488 12 1 0 2.429601 -1.678505 5.193745 13 6 0 0.067292 -1.750810 4.019345 14 8 0 0.062851 -2.555125 4.944977 15 1 0 -0.832415 -1.624625 3.393347 16 6 0 -0.359266 -1.277188 -0.318434 17 6 0 -1.852758 -1.576360 -0.180604 18 6 0 -2.157575 -3.073745 -0.189800 19 1 0 -3.234556 -3.260563 -0.151041 20 1 0 -1.771237 -3.549821 -1.096641 21 1 0 -1.701433 -3.576051 0.668541 22 1 0 -2.216338 -1.132660 0.750307 23 1 0 -2.383982 -1.086055 -1.002490 24 1 0 -0.008295 -1.588466 -1.303567 25 1 0 0.210267 -1.853679 0.417929 26 35 0 -0.039633 0.936628 -2.581394 27 1 0 1.005261 0.486563 -0.131878 28 1 0 -0.774393 0.918739 -0.000194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.016371 0.000000 3 C 2.886794 1.293162 0.000000 4 C 4.105495 2.386702 1.438408 0.000000 5 C 5.230873 3.654124 2.469081 1.403927 0.000000 6 C 5.462860 4.154049 2.861115 2.430416 1.379419 7 C 4.628286 3.635454 2.451985 2.788755 2.394440 8 C 3.320708 2.384900 1.430208 2.433973 2.783313 9 H 2.998022 2.633886 2.163857 3.416891 3.866576 10 H 5.235066 4.510481 3.428090 3.874922 3.378203 11 H 6.499051 5.237683 3.944762 3.414790 2.148055 12 H 6.144019 4.513348 3.432566 2.131206 1.084719 13 C 4.572481 2.847056 2.505875 1.458559 2.474484 14 O 5.760377 4.072406 3.656066 2.388425 2.871945 15 H 4.036046 2.442047 2.642465 2.163784 3.429778 16 C 1.500423 2.635718 3.448331 4.273620 5.444487 17 C 2.533434 3.230881 4.294136 4.935974 6.251564 18 C 3.886840 4.361966 5.232426 5.536974 6.774643 19 H 4.702763 5.078864 6.036332 6.291266 7.570879 20 H 4.225649 5.041665 5.831254 6.188712 7.338494 21 H 4.184458 4.237704 4.904624 4.939894 6.101284 22 H 2.701442 2.752617 3.905755 4.477035 5.861061 23 H 2.816938 3.908129 5.064015 5.866784 7.188707 24 H 2.116720 3.625700 4.306022 5.139608 6.191365 25 H 2.110593 2.484500 2.958980 3.506762 4.599447 26 Br 2.569591 4.540635 5.323061 6.607577 7.608228 27 H 1.072468 2.306786 2.719363 4.027971 4.931870 28 H 1.069191 2.168656 3.261841 4.522512 5.718155 6 7 8 9 10 6 C 0.000000 7 C 1.405862 0.000000 8 C 2.427443 1.377597 0.000000 9 H 3.407593 2.138216 1.083633 0.000000 10 H 2.158551 1.086178 2.129210 2.450581 0.000000 11 H 1.083684 2.167379 3.405723 4.297212 2.490577 12 H 2.150511 3.391480 3.867642 4.950875 4.293032 13 C 3.752377 4.247097 3.781284 4.659980 5.333249 14 O 4.250558 5.045799 4.819893 5.770512 6.112875 15 H 4.591605 4.823653 4.061250 4.752717 5.891637 16 C 5.916943 5.359394 4.192599 4.157083 6.084043 17 C 6.947025 6.517039 5.302116 5.314724 7.330554 18 C 7.620906 7.409867 6.336351 6.510848 8.281002 19 H 8.494996 8.316829 7.211146 7.376555 9.214901 20 H 8.084490 7.822539 6.791197 6.903166 8.622234 21 H 7.053388 7.030498 6.090288 6.442614 7.962629 22 H 6.650159 6.288501 5.059244 5.150456 7.165431 23 H 7.792315 7.222457 5.938412 5.769693 7.955076 24 H 6.541612 5.919229 4.831657 4.687245 6.528609 25 H 5.162931 4.808003 3.807246 4.037458 5.617422 26 Br 7.592137 6.525148 5.329521 4.616955 6.809165 27 H 4.906620 3.912677 2.688906 2.209924 4.377436 28 H 5.977838 5.105566 3.733479 3.303163 5.696319 11 12 13 14 15 11 H 0.000000 12 H 2.496650 0.000000 13 C 4.621903 2.639119 0.000000 14 O 4.919105 2.536111 1.226269 0.000000 15 H 5.545159 3.726270 1.103299 2.018635 0.000000 16 C 6.930766 6.190554 4.384359 5.432753 3.757912 17 C 7.990273 6.872603 4.621320 5.558697 3.717063 18 C 8.603347 7.209123 4.941366 5.618291 4.085945 19 H 9.487963 7.946844 5.529347 6.110641 4.583587 20 H 9.029845 7.792165 5.726251 6.391748 4.974713 21 H 7.987978 6.414328 4.205685 4.737393 3.462344 22 H 7.713259 6.451887 4.035305 4.981301 3.023729 23 H 8.847661 7.868603 5.627564 6.596781 4.692633 24 H 7.499007 6.940210 5.325924 6.323274 4.768803 25 H 6.141392 5.269208 3.605721 4.583440 3.161134 26 Br 8.540869 8.566728 7.127658 8.297535 6.548744 27 H 5.884464 5.922713 4.808148 5.992868 4.501265 28 H 7.034601 6.632366 4.898125 6.101101 4.241249 16 17 18 19 20 16 C 0.000000 17 C 1.529386 0.000000 18 C 2.545208 1.528123 0.000000 19 H 3.497013 2.178711 1.093751 0.000000 20 H 2.786419 2.177227 1.094653 1.766107 0.000000 21 H 2.839068 2.177776 1.094133 1.766837 1.766756 22 H 2.147513 1.093460 2.157560 2.525306 3.074410 23 H 2.145680 1.094575 2.159313 2.485342 2.540563 24 H 1.091128 2.159453 2.840059 3.812216 2.645316 25 H 1.094961 2.165922 2.732137 3.764287 3.016153 26 Br 3.181844 3.919990 5.127230 5.807802 5.033008 27 H 2.237756 3.525096 4.762634 5.658390 4.993206 28 H 2.257366 2.724140 4.229548 4.851982 4.707858 21 22 23 24 25 21 H 0.000000 22 H 2.498394 0.000000 23 H 3.075434 1.761412 0.000000 24 H 3.272067 3.049854 2.446825 0.000000 25 H 2.585338 2.553185 3.055645 1.755464 0.000000 26 Br 5.804130 4.485557 3.475652 2.830181 4.104168 27 H 4.946888 3.711985 3.836413 2.589575 2.532003 28 H 4.637861 2.617384 2.759452 2.927758 2.971647 26 27 28 26 Br 0.000000 27 H 2.700831 0.000000 28 H 2.683800 1.836106 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.203102 -0.179463 0.300071 2 8 0 -0.664359 0.097326 1.008399 3 6 0 -1.655996 -0.538214 0.474533 4 6 0 -2.887992 0.125476 0.141789 5 6 0 -3.963903 -0.594731 -0.401099 6 6 0 -3.877455 -1.949080 -0.648212 7 6 0 -2.681647 -2.615593 -0.328442 8 6 0 -1.608763 -1.943922 0.215206 9 1 0 -0.707186 -2.482949 0.481422 10 1 0 -2.601295 -3.684161 -0.505893 11 1 0 -4.713110 -2.492200 -1.073737 12 1 0 -4.869171 -0.041019 -0.625837 13 6 0 -3.025664 1.558036 0.378882 14 8 0 -4.030177 2.223075 0.149940 15 1 0 -2.129610 2.040347 0.805181 16 6 0 1.224953 1.045726 -0.565783 17 6 0 1.527188 2.331374 0.205438 18 6 0 1.361128 3.585851 -0.651223 19 1 0 1.640626 4.486082 -0.096465 20 1 0 1.990335 3.539311 -1.545762 21 1 0 0.324725 3.706135 -0.980658 22 1 0 0.862341 2.386883 1.071783 23 1 0 2.551939 2.276933 0.586248 24 1 0 1.968403 0.901246 -1.351257 25 1 0 0.251391 1.123083 -1.060893 26 35 0 3.625731 -0.971479 -0.026082 27 1 0 0.931085 -1.127592 -0.120937 28 1 0 1.465517 -0.146307 1.336029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6862443 0.2246203 0.1754562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1109.2100519506 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.49D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999938 0.000429 -0.000974 -0.011092 Ang= 1.28 deg. 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. SCF Done: E(RB3LYP) = -3152.43011528 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0017 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 0.001429623 -0.002125908 0.006206341 2 8 -0.001224347 -0.002016952 0.000994372 3 6 0.002826210 0.001193852 0.002151526 4 6 -0.000228705 0.000240034 -0.000703082 5 6 0.000175719 -0.000223998 -0.000226205 6 6 -0.000138740 0.000275157 0.000007648 7 6 0.000317817 -0.000361447 0.000052066 8 6 -0.000827881 -0.000486259 -0.000324477 9 1 0.000015743 -0.000059460 -0.000042223 10 1 -0.000063503 0.000053917 0.000065149 11 1 -0.000017367 0.000057962 0.000029185 12 1 -0.000048244 0.000028608 0.000012077 13 6 -0.000658716 0.000081602 0.000875272 14 8 0.000236964 0.000159429 -0.000547365 15 1 0.000115248 -0.000216533 -0.000151607 16 6 -0.001170168 0.000574283 -0.000251252 17 6 0.000252574 0.000287695 -0.000089598 18 6 -0.000152688 -0.000473475 -0.000485823 19 1 0.000065104 -0.000194070 0.000187193 20 1 -0.000172546 -0.000072571 -0.000000976 21 1 0.000031130 -0.000015530 -0.000210907 22 1 -0.000003171 -0.000088540 0.000054718 23 1 0.000231742 0.000471337 0.000274907 24 1 0.000535858 -0.000500814 0.000173820 25 1 -0.000219565 0.000347752 0.000543794 26 35 -0.000154727 0.001517700 -0.003118950 27 1 0.000092576 0.000362849 -0.002223768 28 1 -0.001245940 0.001183379 -0.003251837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206341 RMS 0.001113175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003430349 RMS 0.000485014 Search for a saddle point. Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01035 0.00191 0.00376 0.00600 0.00738 Eigenvalues --- 0.01338 0.01590 0.01655 0.01811 0.01986 Eigenvalues --- 0.02049 0.02132 0.02165 0.02195 0.02215 Eigenvalues --- 0.02279 0.03157 0.03190 0.03551 0.03748 Eigenvalues --- 0.04461 0.04829 0.05438 0.05498 0.05876 Eigenvalues --- 0.07098 0.08030 0.08218 0.08267 0.11843 Eigenvalues --- 0.12046 0.12156 0.15295 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16031 0.18406 0.20119 0.21898 0.21959 Eigenvalues --- 0.21999 0.22027 0.22319 0.22464 0.24442 Eigenvalues --- 0.24985 0.24990 0.29191 0.29278 0.31226 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34539 0.34571 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36959 0.37629 Eigenvalues --- 0.37721 0.38905 0.42796 0.44012 0.47707 Eigenvalues --- 0.48910 0.70378 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 0.58982 -0.40199 0.29923 0.29160 0.27258 R7 D3 D1 A8 A7 1 0.18472 0.15837 0.14386 0.13036 0.11761 RFO step: Lambda0=1.764528716D-04 Lambda=-6.64624059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08427019 RMS(Int)= 0.00141333 Iteration 2 RMS(Cart)= 0.00237300 RMS(Int)= 0.00008256 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00008255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81039 0.00040 0.00000 0.07712 0.07699 3.88738 R2 2.83539 -0.00021 0.00000 -0.00311 -0.00311 2.83228 R3 4.85582 0.00343 0.00000 -0.00314 -0.00314 4.85269 R4 2.02667 0.00020 0.00000 0.00115 0.00115 2.02782 R5 2.02048 0.00042 0.00000 0.00035 0.00055 2.02103 R6 2.44372 0.00201 0.00000 -0.00039 -0.00039 2.44334 R7 4.09817 0.00213 0.00000 0.07857 0.07860 4.17676 R8 2.71820 -0.00066 0.00000 0.00018 0.00018 2.71838 R9 2.70270 -0.00083 0.00000 -0.00036 -0.00035 2.70235 R10 2.65304 -0.00000 0.00000 0.00031 0.00031 2.65335 R11 2.75628 0.00027 0.00000 -0.00039 -0.00039 2.75589 R12 2.60672 0.00000 0.00000 0.00004 0.00003 2.60676 R13 2.04982 -0.00001 0.00000 0.00004 0.00004 2.04986 R14 2.65670 -0.00018 0.00000 0.00040 0.00040 2.65710 R15 2.04787 -0.00000 0.00000 0.00006 0.00006 2.04792 R16 2.60328 0.00017 0.00000 -0.00015 -0.00015 2.60313 R17 2.05258 -0.00003 0.00000 0.00006 0.00006 2.05264 R18 2.04777 -0.00001 0.00000 0.00022 0.00022 2.04799 R19 2.31731 -0.00052 0.00000 0.00015 0.00015 2.31746 R20 2.08493 -0.00003 0.00000 0.00007 0.00007 2.08500 R21 2.89012 -0.00025 0.00000 -0.00100 -0.00100 2.88912 R22 2.06193 0.00016 0.00000 0.00108 0.00108 2.06302 R23 2.06918 0.00007 0.00000 0.00061 0.00061 2.06979 R24 2.88773 0.00079 0.00000 0.00250 0.00250 2.89024 R25 2.06634 0.00001 0.00000 0.00066 0.00066 2.06700 R26 2.06845 -0.00011 0.00000 -0.00088 -0.00088 2.06757 R27 2.06689 -0.00002 0.00000 -0.00003 -0.00003 2.06686 R28 2.06860 -0.00003 0.00000 -0.00016 -0.00016 2.06843 R29 2.06761 -0.00015 0.00000 -0.00040 -0.00040 2.06721 A1 1.67510 -0.00066 0.00000 -0.00371 -0.00368 1.67142 A2 2.85808 -0.00034 0.00000 -0.00132 -0.00141 2.85668 A3 1.59515 0.00093 0.00000 -0.00660 -0.00656 1.58859 A4 1.73626 0.00093 0.00000 0.00712 0.00709 1.74335 A5 2.09330 0.00034 0.00000 0.00438 0.00436 2.09766 A6 2.12968 -0.00052 0.00000 -0.00795 -0.00775 2.12193 A7 1.48751 -0.00091 0.00000 -0.00164 -0.00165 1.48586 A8 1.47178 -0.00114 0.00000 -0.00104 -0.00096 1.47082 A9 2.06011 0.00017 0.00000 0.00363 0.00344 2.06356 A10 2.09176 0.00011 0.00000 0.00579 0.00601 2.09776 A11 2.43453 -0.00005 0.00000 -0.02173 -0.02150 2.41304 A12 2.12413 -0.00042 0.00000 0.00116 0.00113 2.12527 A13 2.13244 -0.00004 0.00000 -0.00150 -0.00152 2.13092 A14 2.02622 0.00047 0.00000 0.00064 0.00063 2.02685 A15 2.10498 -0.00018 0.00000 -0.00076 -0.00076 2.10422 A16 2.09027 0.00021 0.00000 0.00077 0.00077 2.09104 A17 2.08791 -0.00002 0.00000 -0.00002 -0.00003 2.08788 A18 2.12341 -0.00004 0.00000 0.00040 0.00039 2.12381 A19 2.04634 -0.00002 0.00000 -0.00035 -0.00036 2.04599 A20 2.11341 0.00006 0.00000 -0.00002 -0.00002 2.11339 A21 2.06922 -0.00003 0.00000 -0.00005 -0.00006 2.06916 A22 2.11074 0.00003 0.00000 0.00018 0.00019 2.11092 A23 2.10321 -0.00000 0.00000 -0.00012 -0.00012 2.10309 A24 2.11888 -0.00008 0.00000 -0.00012 -0.00013 2.11875 A25 2.08538 0.00005 0.00000 -0.00009 -0.00009 2.08529 A26 2.07890 0.00003 0.00000 0.00019 0.00018 2.07908 A27 2.12357 -0.00014 0.00000 -0.00003 -0.00003 2.12354 A28 2.06217 0.00006 0.00000 -0.00129 -0.00129 2.06088 A29 2.09715 0.00008 0.00000 0.00135 0.00135 2.09850 A30 2.18907 -0.00023 0.00000 0.00009 -0.00001 2.18906 A31 1.99930 0.00013 0.00000 0.00010 -0.00000 1.99930 A32 2.09480 0.00010 0.00000 -0.00004 -0.00014 2.09465 A33 1.98046 0.00015 0.00000 0.00428 0.00427 1.98474 A34 1.89359 -0.00012 0.00000 0.00095 0.00094 1.89453 A35 1.88144 -0.00004 0.00000 -0.00650 -0.00650 1.87494 A36 1.91736 0.00003 0.00000 0.00229 0.00228 1.91964 A37 1.92233 -0.00004 0.00000 -0.00202 -0.00201 1.92031 A38 1.86467 0.00001 0.00000 0.00071 0.00071 1.86539 A39 1.96701 0.00005 0.00000 0.00007 0.00007 1.96708 A40 1.89869 -0.00011 0.00000 -0.00090 -0.00091 1.89778 A41 1.89509 -0.00014 0.00000 -0.00103 -0.00103 1.89406 A42 1.91390 0.00018 0.00000 0.00205 0.00205 1.91595 A43 1.91517 0.00007 0.00000 0.00132 0.00132 1.91649 A44 1.87142 -0.00006 0.00000 -0.00166 -0.00166 1.86976 A45 1.94289 0.00025 0.00000 0.00185 0.00185 1.94475 A46 1.93987 0.00012 0.00000 0.00015 0.00015 1.94001 A47 1.94118 0.00001 0.00000 0.00017 0.00017 1.94135 A48 1.87821 -0.00016 0.00000 -0.00067 -0.00067 1.87754 A49 1.87999 -0.00015 0.00000 -0.00074 -0.00074 1.87925 A50 1.87874 -0.00010 0.00000 -0.00090 -0.00090 1.87784 D1 1.71319 0.00062 0.00000 0.05875 0.05896 1.77215 D2 -1.74164 0.00002 0.00000 0.08374 0.08372 -1.65792 D3 -0.38638 0.00021 0.00000 0.05556 0.05573 -0.33065 D4 1.40453 0.00004 0.00000 0.06291 0.06288 1.46741 D5 -2.74249 0.00009 0.00000 0.06940 0.06938 -2.67311 D6 -0.72921 0.00002 0.00000 0.06734 0.06731 -0.66190 D7 -1.64956 0.00031 0.00000 0.05664 0.05664 -1.59293 D8 0.48660 0.00036 0.00000 0.06314 0.06314 0.54974 D9 2.49988 0.00030 0.00000 0.06107 0.06107 2.56095 D10 3.06398 0.00079 0.00000 0.05373 0.05372 3.11770 D11 -1.08303 0.00084 0.00000 0.06023 0.06022 -1.02281 D12 0.93024 0.00077 0.00000 0.05816 0.05815 0.98839 D13 -0.09254 -0.00055 0.00000 0.05858 0.05862 -0.03393 D14 2.04362 -0.00050 0.00000 0.06508 0.06512 2.10874 D15 -2.22628 -0.00056 0.00000 0.06301 0.06305 -2.16323 D16 -2.34093 -0.00007 0.00000 0.00602 0.00562 -2.33531 D17 0.83214 -0.00028 0.00000 -0.00590 -0.00629 0.82585 D18 -2.84430 -0.00005 0.00000 -0.00383 -0.00344 -2.84774 D19 0.32877 -0.00026 0.00000 -0.01574 -0.01535 0.31342 D20 -3.10894 -0.00010 0.00000 -0.00990 -0.00991 -3.11885 D21 0.02494 -0.00009 0.00000 -0.01262 -0.01263 0.01231 D22 0.00299 0.00009 0.00000 0.00129 0.00129 0.00428 D23 3.13686 0.00009 0.00000 -0.00143 -0.00143 3.13544 D24 3.11770 0.00006 0.00000 0.00855 0.00855 3.12624 D25 0.00220 0.00007 0.00000 0.00713 0.00712 0.00932 D26 0.00592 -0.00012 0.00000 -0.00274 -0.00274 0.00318 D27 -3.10958 -0.00011 0.00000 -0.00417 -0.00417 -3.11374 D28 -0.01304 0.00004 0.00000 0.00328 0.00328 -0.00976 D29 3.13496 -0.00006 0.00000 -0.00181 -0.00181 3.13315 D30 3.13626 0.00004 0.00000 0.00599 0.00599 -3.14094 D31 0.00107 -0.00006 0.00000 0.00090 0.00090 0.00198 D32 -3.12564 -0.00029 0.00000 -0.02100 -0.02100 3.13654 D33 0.00967 0.00027 0.00000 0.00554 0.00554 0.01521 D34 0.00831 -0.00029 0.00000 -0.02370 -0.02370 -0.01539 D35 -3.13956 0.00027 0.00000 0.00285 0.00285 -3.13672 D36 0.01373 -0.00015 0.00000 -0.00631 -0.00631 0.00742 D37 -3.13444 -0.00009 0.00000 -0.00419 -0.00419 -3.13863 D38 -3.13451 -0.00005 0.00000 -0.00103 -0.00103 -3.13554 D39 0.00051 0.00001 0.00000 0.00109 0.00109 0.00159 D40 -0.00463 0.00012 0.00000 0.00484 0.00484 0.00021 D41 3.12911 0.00003 0.00000 0.00112 0.00112 3.13023 D42 -3.13967 0.00006 0.00000 0.00272 0.00272 -3.13695 D43 -0.00594 -0.00002 0.00000 -0.00099 -0.00099 -0.00693 D44 -0.00526 0.00001 0.00000 -0.00027 -0.00027 -0.00554 D45 3.10972 0.00000 0.00000 0.00114 0.00114 3.11086 D46 -3.13903 0.00010 0.00000 0.00343 0.00343 -3.13560 D47 -0.02404 0.00009 0.00000 0.00485 0.00484 -0.01920 D48 -3.00704 -0.00038 0.00000 -0.04195 -0.04194 -3.04899 D49 -0.88060 -0.00020 0.00000 -0.03993 -0.03993 -0.92053 D50 1.15062 -0.00041 0.00000 -0.04295 -0.04295 1.10768 D51 1.15320 -0.00035 0.00000 -0.04782 -0.04782 1.10538 D52 -3.00355 -0.00016 0.00000 -0.04580 -0.04580 -3.04935 D53 -0.97232 -0.00037 0.00000 -0.04882 -0.04882 -1.02115 D54 -0.89615 -0.00036 0.00000 -0.04885 -0.04885 -0.94500 D55 1.23029 -0.00017 0.00000 -0.04684 -0.04684 1.18346 D56 -3.02167 -0.00038 0.00000 -0.04986 -0.04986 -3.07153 D57 -3.08162 -0.00009 0.00000 0.03448 0.03448 -3.04714 D58 -0.98811 -0.00003 0.00000 0.03498 0.03498 -0.95314 D59 1.10492 -0.00007 0.00000 0.03405 0.03405 1.13897 D60 1.08375 -0.00011 0.00000 0.03413 0.03413 1.11789 D61 -3.10593 -0.00006 0.00000 0.03463 0.03463 -3.07130 D62 -1.01290 -0.00009 0.00000 0.03371 0.03371 -0.97919 D63 -0.96750 -0.00018 0.00000 0.03415 0.03415 -0.93334 D64 1.12601 -0.00013 0.00000 0.03465 0.03465 1.16066 D65 -3.06415 -0.00016 0.00000 0.03373 0.03373 -3.03042 Item Value Threshold Converged? Maximum Force 0.003430 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.356585 0.001800 NO RMS Displacement 0.083314 0.001200 NO Predicted change in Energy=-2.715854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010379 0.119584 -0.127704 2 8 0 -0.030130 0.089553 1.929096 3 6 0 1.079192 0.014209 2.588996 4 6 0 1.245094 -0.896546 3.690039 5 6 0 2.451887 -0.938178 4.406547 6 6 0 3.517159 -0.125134 4.079433 7 6 0 3.374310 0.769781 3.004366 8 6 0 2.202530 0.844923 2.284061 9 1 0 2.102971 1.561486 1.477131 10 1 0 4.199912 1.424487 2.740564 11 1 0 4.444203 -0.169123 4.638976 12 1 0 2.515235 -1.639534 5.231624 13 6 0 0.147257 -1.775846 4.075240 14 8 0 0.177662 -2.591941 4.990115 15 1 0 -0.758807 -1.677355 3.453394 16 6 0 -0.392527 -1.319023 -0.302957 17 6 0 -1.899775 -1.567083 -0.239080 18 6 0 -2.256148 -3.053537 -0.290669 19 1 0 -3.338451 -3.203447 -0.339737 20 1 0 -1.815609 -3.535095 -1.169365 21 1 0 -1.887727 -3.580189 0.594523 22 1 0 -2.289895 -1.124734 0.682087 23 1 0 -2.373977 -1.042948 -1.074242 24 1 0 0.003195 -1.669589 -1.258111 25 1 0 0.115301 -1.891147 0.480901 26 35 0 -0.007140 0.876983 -2.581397 27 1 0 1.023269 0.407748 -0.132663 28 1 0 -0.748119 0.884000 -0.004434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.057114 0.000000 3 C 2.928947 1.292958 0.000000 4 C 4.145345 2.387364 1.438503 0.000000 5 C 5.266977 3.654368 2.468770 1.404090 0.000000 6 C 5.495763 4.153709 2.860856 2.430840 1.379437 7 C 4.657117 3.634436 2.451731 2.789328 2.394597 8 C 3.352565 2.383559 1.430021 2.434373 2.783268 9 H 3.020071 2.630775 2.162968 3.416845 3.866722 10 H 5.258924 4.509300 3.427937 3.875520 3.378355 11 H 6.530536 5.237368 3.944532 3.415250 2.148207 12 H 6.180261 4.513903 3.432283 2.131144 1.084742 13 C 4.613268 2.849055 2.506336 1.458353 2.474424 14 O 5.794807 4.074730 3.656520 2.388299 2.871860 15 H 4.075954 2.444671 2.643258 2.163627 3.429788 16 C 1.498779 2.664109 3.508113 4.336393 5.514995 17 C 2.535166 3.307719 4.401448 5.077183 6.396432 18 C 3.890852 4.445394 5.369174 5.723403 6.978839 19 H 4.707818 5.190033 6.200513 6.524551 7.822192 20 H 4.207207 5.091804 5.924754 6.320098 7.486408 21 H 4.211219 4.324206 5.069539 5.157395 6.351693 22 H 2.720346 2.852379 4.035374 4.647149 6.032488 23 H 2.798930 3.974446 5.144052 5.984771 7.303355 24 H 2.116399 3.640602 4.335110 5.159854 6.214452 25 H 2.104574 2.457965 3.000589 3.544606 4.666743 26 Br 2.567931 4.578768 5.353266 6.636595 7.627122 27 H 1.073076 2.337038 2.750533 4.045174 4.945391 28 H 1.069481 2.210247 3.289602 4.559865 5.746053 6 7 8 9 10 6 C 0.000000 7 C 1.406075 0.000000 8 C 2.427472 1.377517 0.000000 9 H 3.408311 2.139052 1.083748 0.000000 10 H 2.158715 1.086210 2.129278 2.451977 0.000000 11 H 1.083714 2.167524 3.405733 4.298097 2.490631 12 H 2.150535 3.391678 3.867614 4.951031 4.293221 13 C 3.752480 4.247453 3.781653 4.659696 5.333621 14 O 4.250495 5.046080 4.820254 5.770513 6.113155 15 H 4.591862 4.824184 4.061865 4.752418 5.892237 16 C 5.993025 5.430520 4.255543 4.206371 6.154703 17 C 7.076153 6.617918 5.386364 5.362397 7.418487 18 C 7.810532 7.561552 6.458098 6.589801 8.421508 19 H 8.718054 8.487091 7.346842 7.457524 9.366587 20 H 8.222903 7.930148 6.874311 6.952291 8.721898 21 H 7.300328 7.240070 6.258303 6.568218 8.167719 22 H 6.801694 6.408228 5.160209 5.210101 7.270039 23 H 7.880877 7.277625 5.982196 5.773703 7.991058 24 H 6.574394 5.956816 4.868966 4.725511 6.570780 25 H 5.257459 4.906073 3.885098 4.106578 5.725693 26 Br 7.602077 6.530424 5.343814 4.625231 6.806049 27 H 4.923941 3.936929 2.724395 2.255727 4.402301 28 H 5.990736 5.104933 3.734309 3.283708 5.684202 11 12 13 14 15 11 H 0.000000 12 H 2.496850 0.000000 13 C 4.622024 2.638774 0.000000 14 O 4.919016 2.535676 1.226349 0.000000 15 H 5.545421 3.725975 1.103333 2.018651 0.000000 16 C 7.009917 6.260144 4.434936 5.473760 3.791139 17 C 8.123779 7.030375 4.779882 5.719315 3.866307 18 C 8.804315 7.433790 5.144901 5.832940 4.260742 19 H 9.724424 8.231132 5.803467 6.414384 4.834394 20 H 9.178881 7.957514 5.869725 6.542313 5.092929 21 H 8.251444 6.682435 4.417262 4.956178 3.615022 22 H 7.868815 6.637213 4.228137 5.176934 3.213995 23 H 8.938234 8.001516 5.780218 6.759191 4.848787 24 H 7.533233 6.959017 5.336354 6.318346 4.772734 25 H 6.244546 5.328449 3.596330 4.563772 3.105719 26 Br 8.546495 8.587114 7.167437 8.330388 6.596086 27 H 5.899501 5.932361 4.820988 5.996335 4.514782 28 H 7.044895 6.665884 4.951789 6.155059 4.303165 16 17 18 19 20 16 C 0.000000 17 C 1.528859 0.000000 18 C 2.545932 1.529447 0.000000 19 H 3.497266 2.181194 1.093736 0.000000 20 H 2.772508 2.178436 1.094568 1.765592 0.000000 21 H 2.855515 2.178907 1.093921 1.766175 1.765937 22 H 2.146640 1.093808 2.160480 2.542566 3.076144 23 H 2.144118 1.094112 2.161096 2.477390 2.555703 24 H 1.091702 2.161071 2.820618 3.789819 2.606921 25 H 1.095285 2.164237 2.751408 3.784704 3.025617 26 Br 3.187829 3.878398 5.074885 5.724734 4.973010 27 H 2.239468 3.529231 4.770748 5.666411 4.967896 28 H 2.251415 2.718304 4.226142 4.850718 4.693080 21 22 23 24 25 21 H 0.000000 22 H 2.489712 0.000000 23 H 3.075517 1.760242 0.000000 24 H 3.264695 3.052785 2.465245 0.000000 25 H 2.622574 2.532358 3.055228 1.756650 0.000000 26 Br 5.787007 4.457372 3.399936 2.869881 4.129794 27 H 4.990625 3.740238 3.812135 2.573425 2.546720 28 H 4.646120 2.623622 2.738801 2.942277 2.946605 26 27 28 26 Br 0.000000 27 H 2.697818 0.000000 28 H 2.681387 1.838770 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.202131 -0.176895 0.285885 2 8 0 -0.703333 0.134574 0.995751 3 6 0 -1.701846 -0.505162 0.480532 4 6 0 -2.926293 0.161178 0.125552 5 6 0 -4.004736 -0.563078 -0.407255 6 6 0 -3.929284 -1.924012 -0.619414 7 6 0 -2.739268 -2.592044 -0.280825 8 6 0 -1.663696 -1.916317 0.252177 9 1 0 -0.765811 -2.454402 0.532849 10 1 0 -2.667275 -3.665316 -0.431678 11 1 0 -4.768142 -2.470776 -1.033905 12 1 0 -4.904766 -0.007662 -0.648343 13 6 0 -3.055346 1.599053 0.332086 14 8 0 -4.046106 2.269746 0.062832 15 1 0 -2.156972 2.084662 0.749762 16 6 0 1.260688 1.071719 -0.541082 17 6 0 1.669978 2.314467 0.249784 18 6 0 1.597416 3.594929 -0.583499 19 1 0 1.983914 4.454862 -0.029069 20 1 0 2.185580 3.502374 -1.501962 21 1 0 0.566967 3.821822 -0.872216 22 1 0 1.019065 2.404576 1.124203 23 1 0 2.689326 2.170533 0.620314 24 1 0 1.956088 0.909095 -1.366786 25 1 0 0.269796 1.218540 -0.984055 26 35 0 3.598976 -1.037306 -0.044417 27 1 0 0.904538 -1.106243 -0.160481 28 1 0 1.460573 -0.173927 1.323665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6793348 0.2220387 0.1730541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1104.9425499445 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.49D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999952 0.000165 0.001096 0.009733 Ang= 1.12 deg. 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. SCF Done: E(RB3LYP) = -3152.43041787 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0017 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 0.000893655 -0.001461422 0.002411434 2 8 -0.000644050 -0.001474947 0.000837564 3 6 0.000764397 0.000621035 -0.000243011 4 6 -0.000450433 0.000658895 0.000478241 5 6 -0.000045973 0.000170223 0.000129969 6 6 0.000033702 -0.000094693 -0.000126672 7 6 0.000014577 0.000094820 0.000174788 8 6 -0.000144100 -0.000132391 -0.000143856 9 1 -0.000009292 -0.000093395 -0.000075402 10 1 0.000005956 -0.000029521 -0.000019058 11 1 0.000000907 -0.000014562 -0.000014473 12 1 0.000007022 -0.000018430 -0.000010148 13 6 0.000774084 -0.001892503 -0.001458181 14 8 -0.000269366 0.000712056 0.000477140 15 1 -0.000261079 0.000579492 0.000470598 16 6 -0.000087704 0.000064422 0.000520790 17 6 0.000198840 0.000260950 -0.000290898 18 6 0.000011245 -0.000019307 -0.000126739 19 1 0.000040230 0.000020462 0.000299624 20 1 -0.000248294 0.000128702 -0.000135406 21 1 0.000250124 -0.000101076 -0.000134957 22 1 -0.000141408 -0.000217895 0.000068892 23 1 0.000195284 0.000288439 -0.000049798 24 1 0.000362846 -0.000356089 0.000204500 25 1 -0.000271655 0.000156246 0.000103721 26 35 -0.000234936 0.000634010 -0.001385158 27 1 -0.000099315 0.000040842 -0.000834243 28 1 -0.000645264 0.001475640 -0.001129259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411434 RMS 0.000599545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001510230 RMS 0.000280067 Search for a saddle point. Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00922 0.00129 0.00340 0.00640 0.00744 Eigenvalues --- 0.01338 0.01591 0.01655 0.01826 0.01987 Eigenvalues --- 0.02049 0.02133 0.02166 0.02196 0.02215 Eigenvalues --- 0.02280 0.03138 0.03190 0.03552 0.03626 Eigenvalues --- 0.04461 0.04829 0.05438 0.05498 0.05920 Eigenvalues --- 0.07094 0.07933 0.08205 0.08266 0.11850 Eigenvalues --- 0.12046 0.12156 0.15358 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16031 0.18408 0.20163 0.21898 0.21960 Eigenvalues --- 0.21999 0.22027 0.22450 0.22475 0.24443 Eigenvalues --- 0.24986 0.24996 0.29190 0.29279 0.31225 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34555 0.34572 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36959 0.37628 Eigenvalues --- 0.37721 0.38905 0.42795 0.44012 0.47707 Eigenvalues --- 0.48910 0.70377 0.91828 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 -0.58588 0.39461 -0.27705 -0.27026 -0.25206 R7 D3 D1 D10 A8 1 -0.18032 -0.15599 -0.14187 0.12805 -0.12457 RFO step: Lambda0=2.425087315D-05 Lambda=-5.08011993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11696854 RMS(Int)= 0.00271126 Iteration 2 RMS(Cart)= 0.00592289 RMS(Int)= 0.00015195 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00015182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88738 -0.00027 0.00000 -0.02361 -0.02375 3.86363 R2 2.83228 -0.00035 0.00000 -0.00197 -0.00197 2.83031 R3 4.85269 0.00151 0.00000 0.01642 0.01642 4.86911 R4 2.02782 -0.00008 0.00000 -0.00086 -0.00086 2.02696 R5 2.02103 0.00092 0.00000 0.00377 0.00420 2.02523 R6 2.44334 0.00015 0.00000 -0.00142 -0.00142 2.44192 R7 4.17676 0.00092 0.00000 0.00690 0.00681 4.18358 R8 2.71838 -0.00011 0.00000 0.00030 0.00030 2.71868 R9 2.70235 -0.00020 0.00000 -0.00035 -0.00034 2.70200 R10 2.65335 0.00002 0.00000 0.00010 0.00010 2.65345 R11 2.75589 0.00004 0.00000 -0.00063 -0.00063 2.75526 R12 2.60676 0.00001 0.00000 0.00012 0.00012 2.60688 R13 2.04986 0.00000 0.00000 0.00012 0.00012 2.04998 R14 2.65710 -0.00002 0.00000 0.00020 0.00020 2.65730 R15 2.04792 -0.00001 0.00000 -0.00001 -0.00001 2.04792 R16 2.60313 0.00006 0.00000 0.00024 0.00024 2.60337 R17 2.05264 -0.00001 0.00000 0.00003 0.00003 2.05267 R18 2.04799 -0.00000 0.00000 0.00012 0.00012 2.04810 R19 2.31746 -0.00012 0.00000 0.00004 0.00004 2.31750 R20 2.08500 0.00000 0.00000 0.00004 0.00004 2.08504 R21 2.88912 -0.00037 0.00000 -0.00349 -0.00349 2.88563 R22 2.06302 0.00007 0.00000 0.00116 0.00116 2.06418 R23 2.06979 -0.00013 0.00000 -0.00173 -0.00173 2.06806 R24 2.89024 -0.00004 0.00000 -0.00051 -0.00051 2.88973 R25 2.06700 0.00002 0.00000 0.00140 0.00140 2.06840 R26 2.06757 0.00009 0.00000 -0.00035 -0.00035 2.06722 R27 2.06686 -0.00006 0.00000 -0.00033 -0.00033 2.06653 R28 2.06843 -0.00005 0.00000 -0.00056 -0.00056 2.06787 R29 2.06721 0.00002 0.00000 0.00065 0.00065 2.06786 A1 1.67142 -0.00054 0.00000 0.00484 0.00484 1.67626 A2 2.85668 0.00006 0.00000 0.00102 0.00093 2.85761 A3 1.58859 0.00047 0.00000 -0.00388 -0.00383 1.58476 A4 1.74335 0.00043 0.00000 -0.00326 -0.00333 1.74002 A5 2.09766 0.00001 0.00000 0.00026 0.00022 2.09788 A6 2.12193 0.00023 0.00000 -0.00271 -0.00258 2.11935 A7 1.48586 -0.00029 0.00000 -0.00471 -0.00467 1.48119 A8 1.47082 -0.00054 0.00000 -0.00659 -0.00657 1.46425 A9 2.06356 -0.00025 0.00000 0.00231 0.00208 2.06563 A10 2.09776 -0.00053 0.00000 -0.00130 -0.00050 2.09727 A11 2.41304 -0.00068 0.00000 -0.02963 -0.02972 2.38332 A12 2.12527 -0.00013 0.00000 0.00123 0.00122 2.12649 A13 2.13092 -0.00002 0.00000 -0.00228 -0.00229 2.12863 A14 2.02685 0.00015 0.00000 0.00097 0.00097 2.02782 A15 2.10422 -0.00008 0.00000 -0.00077 -0.00077 2.10345 A16 2.09104 0.00004 0.00000 0.00020 0.00020 2.09124 A17 2.08788 0.00004 0.00000 0.00054 0.00054 2.08842 A18 2.12381 -0.00001 0.00000 0.00010 0.00009 2.12390 A19 2.04599 0.00000 0.00000 -0.00005 -0.00005 2.04594 A20 2.11339 0.00001 0.00000 -0.00006 -0.00006 2.11333 A21 2.06916 0.00002 0.00000 0.00027 0.00027 2.06943 A22 2.11092 -0.00001 0.00000 -0.00019 -0.00019 2.11074 A23 2.10309 -0.00001 0.00000 -0.00008 -0.00008 2.10301 A24 2.11875 -0.00003 0.00000 -0.00012 -0.00013 2.11863 A25 2.08529 0.00001 0.00000 0.00005 0.00005 2.08534 A26 2.07908 0.00002 0.00000 0.00013 0.00012 2.07921 A27 2.12354 -0.00005 0.00000 -0.00047 -0.00048 2.12307 A28 2.06088 -0.00002 0.00000 -0.00089 -0.00091 2.05997 A29 2.09850 0.00008 0.00000 0.00153 0.00152 2.10002 A30 2.18906 -0.00002 0.00000 -0.00002 -0.00043 2.18863 A31 1.99930 -0.00001 0.00000 -0.00082 -0.00122 1.99808 A32 2.09465 0.00006 0.00000 0.00176 0.00136 2.09601 A33 1.98474 -0.00059 0.00000 -0.00303 -0.00304 1.98170 A34 1.89453 0.00009 0.00000 0.00180 0.00180 1.89633 A35 1.87494 0.00033 0.00000 0.00134 0.00132 1.87627 A36 1.91964 0.00026 0.00000 0.00205 0.00205 1.92169 A37 1.92031 0.00009 0.00000 -0.00356 -0.00356 1.91675 A38 1.86539 -0.00016 0.00000 0.00172 0.00172 1.86711 A39 1.96708 -0.00004 0.00000 -0.00252 -0.00252 1.96456 A40 1.89778 -0.00003 0.00000 -0.00110 -0.00111 1.89667 A41 1.89406 -0.00000 0.00000 0.00158 0.00158 1.89565 A42 1.91595 0.00000 0.00000 -0.00256 -0.00257 1.91338 A43 1.91649 0.00006 0.00000 0.00353 0.00354 1.92002 A44 1.86976 0.00001 0.00000 0.00126 0.00126 1.87102 A45 1.94475 -0.00003 0.00000 -0.00078 -0.00079 1.94396 A46 1.94001 -0.00008 0.00000 -0.00307 -0.00307 1.93694 A47 1.94135 0.00008 0.00000 0.00299 0.00299 1.94434 A48 1.87754 0.00004 0.00000 0.00030 0.00030 1.87784 A49 1.87925 -0.00001 0.00000 0.00040 0.00040 1.87965 A50 1.87784 0.00001 0.00000 0.00021 0.00021 1.87805 D1 1.77215 0.00038 0.00000 0.07072 0.07086 1.84301 D2 -1.65792 -0.00017 0.00000 0.10225 0.10227 -1.55566 D3 -0.33065 0.00035 0.00000 0.07057 0.07075 -0.25990 D4 1.46741 0.00004 0.00000 0.08315 0.08309 1.55050 D5 -2.67311 0.00005 0.00000 0.08505 0.08500 -2.58811 D6 -0.66190 0.00008 0.00000 0.08866 0.08861 -0.57329 D7 -1.59293 0.00018 0.00000 0.07416 0.07417 -1.51876 D8 0.54974 0.00018 0.00000 0.07606 0.07607 0.62581 D9 2.56095 0.00022 0.00000 0.07968 0.07969 2.64064 D10 3.11770 0.00027 0.00000 0.08153 0.08153 -3.08396 D11 -1.02281 0.00027 0.00000 0.08343 0.08343 -0.93939 D12 0.98839 0.00031 0.00000 0.08704 0.08705 1.07544 D13 -0.03393 -0.00015 0.00000 0.06390 0.06394 0.03002 D14 2.10874 -0.00015 0.00000 0.06580 0.06584 2.17459 D15 -2.16323 -0.00012 0.00000 0.06942 0.06946 -2.09377 D16 -2.33531 -0.00017 0.00000 0.00482 0.00415 -2.33116 D17 0.82585 -0.00012 0.00000 0.01018 0.00951 0.83536 D18 -2.84774 -0.00031 0.00000 -0.01909 -0.01841 -2.86615 D19 0.31342 -0.00026 0.00000 -0.01373 -0.01305 0.30037 D20 -3.11885 0.00009 0.00000 0.00416 0.00417 -3.11468 D21 0.01231 0.00012 0.00000 0.00112 0.00112 0.01343 D22 0.00428 0.00004 0.00000 -0.00093 -0.00093 0.00335 D23 3.13544 0.00007 0.00000 -0.00398 -0.00398 3.13146 D24 3.12624 -0.00007 0.00000 -0.00252 -0.00251 3.12373 D25 0.00932 -0.00010 0.00000 -0.01038 -0.01037 -0.00105 D26 0.00318 -0.00002 0.00000 0.00255 0.00255 0.00573 D27 -3.11374 -0.00005 0.00000 -0.00531 -0.00530 -3.11905 D28 -0.00976 -0.00006 0.00000 -0.00309 -0.00309 -0.01285 D29 3.13315 0.00001 0.00000 0.00266 0.00266 3.13582 D30 -3.14094 -0.00009 0.00000 -0.00005 -0.00005 -3.14098 D31 0.00198 -0.00002 0.00000 0.00571 0.00571 0.00768 D32 3.13654 0.00082 0.00000 0.01904 0.01903 -3.12761 D33 0.01521 -0.00076 0.00000 -0.03397 -0.03397 -0.01875 D34 -0.01539 0.00085 0.00000 0.01601 0.01601 0.00062 D35 -3.13672 -0.00073 0.00000 -0.03700 -0.03699 3.10948 D36 0.00742 0.00006 0.00000 0.00542 0.00542 0.01284 D37 -3.13863 0.00005 0.00000 0.00543 0.00543 -3.13320 D38 -3.13554 -0.00002 0.00000 -0.00056 -0.00056 -3.13610 D39 0.00159 -0.00003 0.00000 -0.00055 -0.00054 0.00105 D40 0.00021 -0.00003 0.00000 -0.00376 -0.00376 -0.00355 D41 3.13023 0.00001 0.00000 0.00248 0.00249 3.13272 D42 -3.13695 -0.00003 0.00000 -0.00377 -0.00377 -3.14072 D43 -0.00693 0.00002 0.00000 0.00247 0.00247 -0.00445 D44 -0.00554 0.00001 0.00000 -0.00025 -0.00025 -0.00579 D45 3.11086 0.00004 0.00000 0.00774 0.00775 3.11860 D46 -3.13560 -0.00003 0.00000 -0.00648 -0.00648 3.14111 D47 -0.01920 -0.00000 0.00000 0.00151 0.00152 -0.01768 D48 -3.04899 -0.00023 0.00000 -0.09855 -0.09856 3.13564 D49 -0.92053 -0.00028 0.00000 -0.10424 -0.10425 -1.02478 D50 1.10768 -0.00028 0.00000 -0.10249 -0.10249 1.00519 D51 1.10538 -0.00013 0.00000 -0.10029 -0.10029 1.00509 D52 -3.04935 -0.00018 0.00000 -0.10598 -0.10598 3.12786 D53 -1.02115 -0.00018 0.00000 -0.10422 -0.10422 -1.12537 D54 -0.94500 -0.00015 0.00000 -0.10148 -0.10148 -1.04648 D55 1.18346 -0.00019 0.00000 -0.10718 -0.10717 1.07628 D56 -3.07153 -0.00020 0.00000 -0.10542 -0.10541 3.10625 D57 -3.04714 -0.00020 0.00000 -0.00093 -0.00093 -3.04806 D58 -0.95314 -0.00023 0.00000 -0.00315 -0.00314 -0.95628 D59 1.13897 -0.00022 0.00000 -0.00294 -0.00294 1.13603 D60 1.11789 -0.00014 0.00000 0.00400 0.00399 1.12188 D61 -3.07130 -0.00017 0.00000 0.00178 0.00178 -3.06952 D62 -0.97919 -0.00016 0.00000 0.00199 0.00198 -0.97721 D63 -0.93334 -0.00019 0.00000 0.00189 0.00189 -0.93145 D64 1.16066 -0.00022 0.00000 -0.00033 -0.00033 1.16033 D65 -3.03042 -0.00021 0.00000 -0.00012 -0.00012 -3.03055 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.458735 0.001800 NO RMS Displacement 0.114755 0.001200 NO Predicted change in Energy=-2.910003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005987 0.035226 -0.079420 2 8 0 -0.003610 0.031637 1.965099 3 6 0 1.110133 -0.000207 2.619594 4 6 0 1.313421 -0.893808 3.728605 5 6 0 2.523519 -0.882690 4.440756 6 6 0 3.557440 -0.035574 4.099546 7 6 0 3.376319 0.845093 3.018358 8 6 0 2.199300 0.870340 2.302891 9 1 0 2.070389 1.570949 1.486084 10 1 0 4.177677 1.524376 2.742156 11 1 0 4.489189 -0.042643 4.652920 12 1 0 2.617291 -1.574943 5.270691 13 6 0 0.249502 -1.807166 4.128210 14 8 0 0.306917 -2.599220 5.062732 15 1 0 -0.674330 -1.722241 3.530954 16 6 0 -0.432979 -1.387520 -0.241647 17 6 0 -1.949977 -1.556625 -0.285022 18 6 0 -2.372904 -3.015772 -0.459405 19 1 0 -3.455847 -3.104983 -0.582490 20 1 0 -1.902127 -3.457183 -1.343119 21 1 0 -2.085504 -3.620953 0.405792 22 1 0 -2.373505 -1.159420 0.642820 23 1 0 -2.345392 -0.951603 -1.106164 24 1 0 0.015872 -1.789893 -1.152572 25 1 0 -0.019920 -1.957016 0.596624 26 35 0 0.048356 0.760840 -2.551398 27 1 0 1.049726 0.282280 -0.089061 28 1 0 -0.704454 0.831020 0.023206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.044545 0.000000 3 C 2.916345 1.292207 0.000000 4 C 4.132014 2.387671 1.438664 0.000000 5 C 5.254762 3.653936 2.468414 1.404144 0.000000 6 C 5.484669 4.152284 2.860214 2.431005 1.379501 7 C 4.648791 3.632491 2.451357 2.789943 2.394936 8 C 3.344165 2.381247 1.429839 2.435090 2.783649 9 H 3.011811 2.626863 2.162283 3.417152 3.867267 10 H 5.251843 4.507244 3.427711 3.876166 3.378675 11 H 6.519219 5.235948 3.943887 3.415311 2.148151 12 H 6.167272 4.514107 3.432148 2.131209 1.084804 13 C 4.599767 2.850317 2.506333 1.458022 2.474569 14 O 5.785550 4.075925 3.656357 2.387755 2.871698 15 H 4.072631 2.444965 2.642023 2.162526 3.429114 16 C 1.497736 2.658588 3.534477 4.365383 5.560632 17 C 2.530229 3.372531 4.497055 5.215198 6.542120 18 C 3.887428 4.558341 5.541246 5.969183 7.248212 19 H 4.700881 5.314746 6.382878 6.798584 8.119384 20 H 4.175494 5.169191 6.060320 6.529397 7.724478 21 H 4.239977 4.484097 5.312514 5.480063 6.709851 22 H 2.758767 2.963687 4.169789 4.815189 6.203365 23 H 2.749003 3.985393 5.169823 6.063434 7.381013 24 H 2.117265 3.610848 4.316204 5.129570 6.196501 25 H 2.103980 2.414069 3.032908 3.566163 4.732928 26 Br 2.576623 4.575279 5.333453 6.616395 7.597226 27 H 1.072623 2.322049 2.724015 4.003410 4.903923 28 H 1.071704 2.213853 3.274888 4.558161 5.733355 6 7 8 9 10 6 C 0.000000 7 C 1.406182 0.000000 8 C 2.427590 1.377645 0.000000 9 H 3.409167 2.140136 1.083810 0.000000 10 H 2.158852 1.086226 2.129482 2.453680 0.000000 11 H 1.083711 2.167567 3.405843 4.299200 2.490704 12 H 2.150609 3.392006 3.868070 4.951665 4.293492 13 C 3.752574 4.247733 3.781870 4.659197 5.333936 14 O 4.250401 5.046185 4.820340 5.769969 6.113256 15 H 4.590863 4.823041 4.060464 4.749745 5.891069 16 C 6.049559 5.488438 4.301336 4.243165 6.216138 17 C 7.202061 6.711930 5.459300 5.392762 7.496967 18 C 8.051993 7.749496 6.605845 6.675761 8.589124 19 H 8.973791 8.674543 7.490614 7.528786 9.526538 20 H 8.434269 8.086659 6.988744 7.004812 8.858297 21 H 7.638166 7.523469 6.490781 6.737531 8.435665 22 H 6.956156 6.536187 5.271272 5.283390 7.384305 23 H 7.923506 7.278583 5.966184 5.708077 7.968090 24 H 6.573057 5.969289 4.876927 4.741182 6.593475 25 H 5.362827 5.025043 3.978722 4.196078 5.860309 26 Br 7.561945 6.488808 5.310619 4.587610 6.756922 27 H 4.892248 3.922480 2.718229 2.276731 4.398030 28 H 5.960812 5.062000 3.691923 3.222928 5.631042 11 12 13 14 15 11 H 0.000000 12 H 2.496715 0.000000 13 C 4.622100 2.639246 0.000000 14 O 4.918885 2.535788 1.226368 0.000000 15 H 5.544528 3.726011 1.103356 2.019476 0.000000 16 C 7.070589 6.302789 4.442694 5.491093 3.795103 17 C 8.254591 7.192095 4.937316 5.897376 4.026956 18 C 9.058901 7.733825 5.420697 6.152150 4.525631 19 H 9.995551 8.572267 6.132262 6.803140 5.154535 20 H 9.405344 8.228637 6.106350 6.830147 5.317339 21 H 8.606334 7.068924 4.753785 5.334295 3.919586 22 H 8.026498 6.818937 4.409953 5.365940 3.397835 23 H 8.983582 8.104385 5.904585 6.914091 4.988906 24 H 7.534400 6.933390 5.285976 6.274529 4.734593 25 H 6.360066 5.380314 3.545017 4.523866 3.015570 26 Br 8.501105 8.558060 7.159069 8.326574 6.609309 27 H 5.867015 5.885022 4.774046 5.949435 4.482743 28 H 7.012237 6.660237 4.972033 6.179502 4.338703 16 17 18 19 20 16 C 0.000000 17 C 1.527011 0.000000 18 C 2.542033 1.529178 0.000000 19 H 3.493363 2.180262 1.093560 0.000000 20 H 2.766793 2.175771 1.094269 1.765403 0.000000 21 H 2.852760 2.181064 1.094262 1.766569 1.766108 22 H 2.144750 1.094549 2.158921 2.541271 3.073412 23 H 2.143533 1.093928 2.163295 2.478788 2.555496 24 H 1.092316 2.161393 2.772996 3.755967 2.548506 25 H 1.094368 2.159336 2.787955 3.809688 3.091246 26 Br 3.190937 3.807944 4.949922 5.576793 4.801670 27 H 2.238287 3.523946 4.767462 5.658375 4.926427 28 H 2.250726 2.710569 4.220716 4.840367 4.657247 21 22 23 24 25 21 H 0.000000 22 H 2.489632 0.000000 23 H 3.078795 1.761511 0.000000 24 H 3.193284 3.054513 2.506083 0.000000 25 H 2.659274 2.485488 3.052566 1.757526 0.000000 26 Br 5.700740 4.444754 3.278901 2.909296 4.159500 27 H 5.030882 3.785850 3.752838 2.548296 2.574637 28 H 4.676937 2.670488 2.673181 2.961505 2.927549 26 27 28 26 Br 0.000000 27 H 2.700901 0.000000 28 H 2.683325 1.841431 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.160074 -0.167032 0.280000 2 8 0 -0.730029 0.188824 0.973570 3 6 0 -1.735644 -0.452355 0.476148 4 6 0 -2.949728 0.218453 0.094348 5 6 0 -4.037414 -0.509953 -0.413574 6 6 0 -3.979587 -1.878349 -0.578406 7 6 0 -2.800802 -2.550819 -0.210171 8 6 0 -1.717111 -1.871374 0.301563 9 1 0 -0.824842 -2.409561 0.599650 10 1 0 -2.742187 -3.629271 -0.325901 11 1 0 -4.823755 -2.427436 -0.978799 12 1 0 -4.928285 0.049056 -0.679389 13 6 0 -3.059499 1.663873 0.250999 14 8 0 -4.047146 2.335599 -0.027059 15 1 0 -2.167489 2.145638 0.686446 16 6 0 1.283001 1.104352 -0.502103 17 6 0 1.840103 2.269890 0.312096 18 6 0 1.963903 3.553483 -0.509760 19 1 0 2.450955 4.347902 0.062562 20 1 0 2.558138 3.384591 -1.412969 21 1 0 0.982832 3.923027 -0.823362 22 1 0 1.182540 2.444286 1.169553 23 1 0 2.818720 1.983031 0.707948 24 1 0 1.915242 0.918826 -1.373313 25 1 0 0.286832 1.357035 -0.878188 26 35 0 3.527285 -1.122432 -0.070014 27 1 0 0.830158 -1.066938 -0.201501 28 1 0 1.419793 -0.211451 1.318808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6762557 0.2215903 0.1721861 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1103.9975192945 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.47D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999895 0.000908 0.001358 0.014430 Ang= 1.66 deg. 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. SCF Done: E(RB3LYP) = -3152.43061527 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0017 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 0.000379839 -0.000263820 0.004140623 2 8 -0.002124282 -0.002070133 0.000457279 3 6 0.001772060 0.001380953 0.000702313 4 6 0.000108524 -0.000064579 -0.000794812 5 6 0.000297154 -0.000340642 -0.000333618 6 6 -0.000204326 0.000189163 0.000067718 7 6 0.000165674 -0.000286843 -0.000209925 8 6 0.000147581 -0.000492776 -0.000238204 9 1 -0.000000023 0.000052880 0.000107447 10 1 -0.000068096 0.000056348 0.000083001 11 1 -0.000053551 0.000088750 0.000072066 12 1 -0.000041824 0.000085847 0.000013262 13 6 -0.001254375 0.002380179 0.002446439 14 8 0.000304708 -0.000774404 -0.000969790 15 1 0.000362401 -0.001084721 -0.000787463 16 6 -0.000085946 0.000354782 -0.000750114 17 6 -0.000376488 -0.000377189 0.000515622 18 6 -0.000301238 -0.000007656 -0.000281446 19 1 -0.000106897 -0.000159273 0.000369127 20 1 -0.000299307 0.000023252 -0.000205020 21 1 0.000279062 0.000047989 -0.000149802 22 1 -0.000275760 0.000284455 -0.000300305 23 1 0.000328963 -0.000302522 -0.000222123 24 1 0.000069761 0.000131458 0.000154465 25 1 0.000294622 -0.000038192 0.000147625 26 35 -0.000190579 0.000438992 -0.001609834 27 1 0.000270561 0.000338089 -0.001110722 28 1 0.000601781 0.000409612 -0.001313807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140623 RMS 0.000839782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664942 RMS 0.000366022 Search for a saddle point. Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00906 0.00100 0.00353 0.00634 0.00746 Eigenvalues --- 0.01337 0.01589 0.01655 0.01827 0.01988 Eigenvalues --- 0.02049 0.02134 0.02167 0.02198 0.02215 Eigenvalues --- 0.02282 0.03142 0.03190 0.03553 0.03629 Eigenvalues --- 0.04461 0.04829 0.05440 0.05498 0.06095 Eigenvalues --- 0.07093 0.07925 0.08204 0.08266 0.11845 Eigenvalues --- 0.12047 0.12156 0.15391 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16002 Eigenvalues --- 0.16033 0.18416 0.20204 0.21901 0.21964 Eigenvalues --- 0.21999 0.22027 0.22462 0.22627 0.24442 Eigenvalues --- 0.24987 0.24997 0.29196 0.29279 0.31226 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34567 0.34577 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36960 0.37629 Eigenvalues --- 0.37721 0.38905 0.42796 0.44012 0.47707 Eigenvalues --- 0.48910 0.70387 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 -0.59552 0.39736 -0.25935 -0.25156 -0.23480 R7 D10 D3 D12 D1 1 -0.18235 0.14973 -0.14118 0.13296 -0.12845 RFO step: Lambda0=3.619853009D-05 Lambda=-3.92593832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08987410 RMS(Int)= 0.00134723 Iteration 2 RMS(Cart)= 0.00287290 RMS(Int)= 0.00017786 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00017786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86363 0.00014 0.00000 0.01657 0.01642 3.88005 R2 2.83031 0.00026 0.00000 -0.00016 -0.00016 2.83015 R3 4.86911 0.00166 0.00000 0.01313 0.01313 4.88224 R4 2.02696 0.00035 0.00000 0.00152 0.00152 2.02848 R5 2.02523 -0.00046 0.00000 -0.00132 -0.00078 2.02444 R6 2.44192 0.00138 0.00000 0.00135 0.00135 2.44326 R7 4.18358 0.00056 0.00000 0.02952 0.02939 4.21297 R8 2.71868 -0.00045 0.00000 -0.00093 -0.00093 2.71776 R9 2.70200 -0.00014 0.00000 -0.00009 -0.00009 2.70191 R10 2.65345 0.00000 0.00000 0.00010 0.00010 2.65354 R11 2.75526 0.00029 0.00000 0.00035 0.00035 2.75561 R12 2.60688 -0.00009 0.00000 -0.00016 -0.00016 2.60672 R13 2.04998 -0.00005 0.00000 -0.00012 -0.00012 2.04987 R14 2.65730 -0.00013 0.00000 -0.00013 -0.00014 2.65716 R15 2.04792 -0.00001 0.00000 -0.00001 -0.00001 2.04790 R16 2.60337 -0.00008 0.00000 -0.00022 -0.00022 2.60315 R17 2.05267 -0.00004 0.00000 -0.00008 -0.00008 2.05259 R18 2.04810 -0.00005 0.00000 -0.00007 -0.00007 2.04803 R19 2.31750 -0.00022 0.00000 -0.00035 -0.00035 2.31715 R20 2.08504 0.00004 0.00000 0.00012 0.00012 2.08516 R21 2.88563 0.00081 0.00000 0.00313 0.00313 2.88877 R22 2.06418 -0.00015 0.00000 -0.00013 -0.00013 2.06405 R23 2.06806 0.00024 0.00000 0.00045 0.00045 2.06851 R24 2.88973 0.00024 0.00000 0.00100 0.00100 2.89073 R25 2.06840 -0.00004 0.00000 0.00049 0.00049 2.06888 R26 2.06722 -0.00012 0.00000 -0.00083 -0.00083 2.06639 R27 2.06653 0.00008 0.00000 0.00021 0.00021 2.06674 R28 2.06787 0.00003 0.00000 -0.00003 -0.00003 2.06784 R29 2.06786 -0.00007 0.00000 -0.00011 -0.00011 2.06775 A1 1.67626 -0.00016 0.00000 0.00251 0.00255 1.67881 A2 2.85761 0.00032 0.00000 0.00273 0.00270 2.86031 A3 1.58476 0.00051 0.00000 0.00310 0.00313 1.58789 A4 1.74002 -0.00021 0.00000 -0.00513 -0.00516 1.73486 A5 2.09788 0.00013 0.00000 0.00132 0.00129 2.09917 A6 2.11935 0.00032 0.00000 -0.00202 -0.00183 2.11753 A7 1.48119 -0.00025 0.00000 -0.00287 -0.00284 1.47835 A8 1.46425 -0.00031 0.00000 -0.00586 -0.00586 1.45840 A9 2.06563 -0.00047 0.00000 0.00032 0.00005 2.06568 A10 2.09727 -0.00057 0.00000 0.00034 0.00107 2.09834 A11 2.38332 -0.00094 0.00000 -0.03554 -0.03537 2.34795 A12 2.12649 -0.00054 0.00000 -0.00154 -0.00154 2.12494 A13 2.12863 0.00041 0.00000 0.00103 0.00102 2.12965 A14 2.02782 0.00013 0.00000 0.00064 0.00064 2.02845 A15 2.10345 -0.00005 0.00000 -0.00053 -0.00053 2.10292 A16 2.09124 0.00002 0.00000 0.00024 0.00024 2.09148 A17 2.08842 0.00003 0.00000 0.00030 0.00030 2.08872 A18 2.12390 -0.00000 0.00000 0.00019 0.00018 2.12408 A19 2.04594 -0.00001 0.00000 -0.00007 -0.00007 2.04586 A20 2.11333 0.00001 0.00000 -0.00008 -0.00008 2.11325 A21 2.06943 0.00001 0.00000 0.00019 0.00018 2.06961 A22 2.11074 -0.00000 0.00000 -0.00013 -0.00012 2.11061 A23 2.10301 -0.00001 0.00000 -0.00006 -0.00006 2.10295 A24 2.11863 -0.00006 0.00000 -0.00031 -0.00031 2.11831 A25 2.08534 0.00003 0.00000 0.00006 0.00006 2.08540 A26 2.07921 0.00003 0.00000 0.00021 0.00021 2.07941 A27 2.12307 -0.00002 0.00000 -0.00012 -0.00012 2.12295 A28 2.05997 0.00005 0.00000 -0.00044 -0.00045 2.05953 A29 2.10002 -0.00003 0.00000 0.00050 0.00050 2.10052 A30 2.18863 0.00012 0.00000 0.00068 0.00028 2.18891 A31 1.99808 0.00018 0.00000 0.00086 0.00046 1.99854 A32 2.09601 -0.00024 0.00000 -0.00005 -0.00045 2.09556 A33 1.98170 0.00036 0.00000 0.00235 0.00235 1.98405 A34 1.89633 -0.00013 0.00000 -0.00042 -0.00043 1.89590 A35 1.87627 -0.00029 0.00000 -0.00513 -0.00513 1.87114 A36 1.92169 -0.00007 0.00000 0.00266 0.00266 1.92435 A37 1.91675 0.00005 0.00000 0.00009 0.00009 1.91684 A38 1.86711 0.00004 0.00000 0.00015 0.00015 1.86726 A39 1.96456 0.00063 0.00000 0.00384 0.00384 1.96840 A40 1.89667 -0.00020 0.00000 -0.00010 -0.00010 1.89657 A41 1.89565 -0.00017 0.00000 -0.00112 -0.00112 1.89453 A42 1.91338 -0.00007 0.00000 0.00087 0.00087 1.91425 A43 1.92002 -0.00030 0.00000 -0.00298 -0.00298 1.91705 A44 1.87102 0.00009 0.00000 -0.00072 -0.00072 1.87031 A45 1.94396 0.00017 0.00000 0.00136 0.00136 1.94532 A46 1.93694 0.00012 0.00000 0.00063 0.00063 1.93757 A47 1.94434 -0.00019 0.00000 -0.00131 -0.00131 1.94303 A48 1.87784 -0.00010 0.00000 -0.00011 -0.00011 1.87772 A49 1.87965 -0.00004 0.00000 -0.00079 -0.00079 1.87887 A50 1.87805 0.00002 0.00000 0.00018 0.00018 1.87823 D1 1.84301 0.00051 0.00000 0.07944 0.07966 1.92267 D2 -1.55566 -0.00024 0.00000 0.07967 0.07968 -1.47597 D3 -0.25990 0.00032 0.00000 0.07751 0.07773 -0.18216 D4 1.55050 -0.00006 0.00000 0.06096 0.06090 1.61140 D5 -2.58811 0.00001 0.00000 0.06569 0.06563 -2.52249 D6 -0.57329 -0.00016 0.00000 0.06297 0.06291 -0.51038 D7 -1.51876 0.00006 0.00000 0.06015 0.06016 -1.45860 D8 0.62581 0.00013 0.00000 0.06488 0.06489 0.69070 D9 2.64064 -0.00003 0.00000 0.06216 0.06217 2.70281 D10 -3.08396 0.00046 0.00000 0.06626 0.06627 -3.01769 D11 -0.93939 0.00053 0.00000 0.07099 0.07099 -0.86839 D12 1.07544 0.00036 0.00000 0.06827 0.06828 1.14372 D13 0.03002 -0.00038 0.00000 0.04979 0.04984 0.07986 D14 2.17459 -0.00031 0.00000 0.05452 0.05457 2.22915 D15 -2.09377 -0.00047 0.00000 0.05180 0.05185 -2.04192 D16 -2.33116 -0.00043 0.00000 -0.00696 -0.00782 -2.33897 D17 0.83536 -0.00054 0.00000 -0.01345 -0.01431 0.82105 D18 -2.86615 -0.00012 0.00000 -0.02410 -0.02324 -2.88939 D19 0.30037 -0.00023 0.00000 -0.03060 -0.02974 0.27063 D20 -3.11468 -0.00007 0.00000 -0.00276 -0.00276 -3.11744 D21 0.01343 -0.00004 0.00000 -0.00185 -0.00185 0.01158 D22 0.00335 0.00005 0.00000 0.00339 0.00339 0.00674 D23 3.13146 0.00007 0.00000 0.00430 0.00430 3.13576 D24 3.12373 0.00001 0.00000 0.00177 0.00178 3.12550 D25 -0.00105 0.00011 0.00000 0.00594 0.00594 0.00489 D26 0.00573 -0.00008 0.00000 -0.00435 -0.00435 0.00138 D27 -3.11905 0.00001 0.00000 -0.00018 -0.00018 -3.11923 D28 -0.01285 0.00008 0.00000 0.00216 0.00216 -0.01069 D29 3.13582 -0.00007 0.00000 -0.00349 -0.00349 3.13232 D30 -3.14098 0.00005 0.00000 0.00126 0.00126 -3.13973 D31 0.00768 -0.00009 0.00000 -0.00440 -0.00440 0.00329 D32 -3.12761 -0.00120 0.00000 -0.02603 -0.02603 3.12955 D33 -0.01875 0.00129 0.00000 0.02677 0.02677 0.00802 D34 0.00062 -0.00117 0.00000 -0.02513 -0.02513 -0.02451 D35 3.10948 0.00132 0.00000 0.02767 0.02766 3.13714 D36 0.01284 -0.00016 0.00000 -0.00678 -0.00678 0.00606 D37 -3.13320 -0.00015 0.00000 -0.00625 -0.00625 -3.13945 D38 -3.13610 -0.00001 0.00000 -0.00091 -0.00091 -3.13701 D39 0.00105 0.00001 0.00000 -0.00038 -0.00038 0.00067 D40 -0.00355 0.00013 0.00000 0.00583 0.00583 0.00228 D41 3.13272 -0.00001 0.00000 -0.00080 -0.00080 3.13191 D42 -3.14072 0.00011 0.00000 0.00530 0.00530 -3.13542 D43 -0.00445 -0.00003 0.00000 -0.00133 -0.00133 -0.00579 D44 -0.00579 -0.00000 0.00000 -0.00018 -0.00018 -0.00597 D45 3.11860 -0.00010 0.00000 -0.00445 -0.00445 3.11415 D46 3.14111 0.00013 0.00000 0.00643 0.00643 -3.13565 D47 -0.01768 0.00004 0.00000 0.00216 0.00216 -0.01553 D48 3.13564 0.00001 0.00000 -0.03347 -0.03347 3.10217 D49 -1.02478 0.00019 0.00000 -0.02992 -0.02992 -1.05470 D50 1.00519 0.00010 0.00000 -0.03144 -0.03143 0.97375 D51 1.00509 -0.00004 0.00000 -0.03656 -0.03657 0.96852 D52 3.12786 0.00015 0.00000 -0.03302 -0.03302 3.09483 D53 -1.12537 0.00005 0.00000 -0.03453 -0.03453 -1.15990 D54 -1.04648 -0.00008 0.00000 -0.03840 -0.03840 -1.08488 D55 1.07628 0.00010 0.00000 -0.03485 -0.03485 1.04143 D56 3.10625 0.00001 0.00000 -0.03636 -0.03636 3.06988 D57 -3.04806 -0.00023 0.00000 -0.02054 -0.02054 -3.06860 D58 -0.95628 -0.00016 0.00000 -0.01935 -0.01935 -0.97562 D59 1.13603 -0.00017 0.00000 -0.01957 -0.01957 1.11646 D60 1.12188 -0.00034 0.00000 -0.02359 -0.02359 1.09829 D61 -3.06952 -0.00027 0.00000 -0.02240 -0.02240 -3.09192 D62 -0.97721 -0.00028 0.00000 -0.02262 -0.02262 -0.99983 D63 -0.93145 -0.00023 0.00000 -0.02147 -0.02147 -0.95293 D64 1.16033 -0.00016 0.00000 -0.02028 -0.02028 1.14005 D65 -3.03055 -0.00017 0.00000 -0.02051 -0.02051 -3.05105 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.288380 0.001800 NO RMS Displacement 0.088481 0.001200 NO Predicted change in Energy=-1.944823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024102 -0.032182 -0.054390 2 8 0 0.019146 -0.031875 1.998841 3 6 0 1.134625 -0.017664 2.652405 4 6 0 1.369164 -0.894090 3.768297 5 6 0 2.579731 -0.836254 4.477484 6 6 0 3.583167 0.043438 4.128122 7 6 0 3.373160 0.904127 3.036217 8 6 0 2.195033 0.882953 2.322670 9 1 0 2.040744 1.571154 1.499789 10 1 0 4.149890 1.608989 2.753987 11 1 0 4.513423 0.076135 4.683068 12 1 0 2.696884 -1.515259 5.315274 13 6 0 0.337230 -1.839625 4.177492 14 8 0 0.432347 -2.639019 5.102395 15 1 0 -0.579788 -1.809978 3.564519 16 6 0 -0.470974 -1.436275 -0.216832 17 6 0 -1.990840 -1.540572 -0.343165 18 6 0 -2.469755 -2.976627 -0.563153 19 1 0 -3.550784 -3.017692 -0.723800 20 1 0 -1.988170 -3.420983 -1.439514 21 1 0 -2.238108 -3.609810 0.298648 22 1 0 -2.446641 -1.135115 0.565929 23 1 0 -2.314809 -0.909721 -1.175503 24 1 0 0.012363 -1.877661 -1.091228 25 1 0 -0.131269 -2.002470 0.656202 26 35 0 0.088971 0.682189 -2.536383 27 1 0 1.077115 0.175565 -0.070224 28 1 0 -0.655465 0.790628 0.039593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.053237 0.000000 3 C 2.925784 1.292919 0.000000 4 C 4.143068 2.386826 1.438175 0.000000 5 C 5.264565 3.653394 2.467658 1.404195 0.000000 6 C 5.492364 4.152319 2.859516 2.431099 1.379418 7 C 4.652388 3.633408 2.451132 2.790256 2.394934 8 C 3.346764 2.382490 1.429791 2.435114 2.783323 9 H 3.008821 2.627853 2.161925 3.416808 3.866883 10 H 5.253813 4.508406 3.427556 3.876424 3.378617 11 H 6.527576 5.235959 3.943180 3.415335 2.147996 12 H 6.178719 4.513252 3.431372 2.131157 1.084742 13 C 4.612345 2.848800 2.506247 1.458206 2.474987 14 O 5.792641 4.074308 3.656111 2.387932 2.872583 15 H 4.076977 2.443711 2.642641 2.163050 3.429898 16 C 1.497653 2.668664 3.580911 4.422819 5.630580 17 C 2.533500 3.435288 4.589250 5.348989 6.680182 18 C 3.892032 4.629256 5.664523 6.151074 7.448928 19 H 4.705442 5.391871 6.507840 6.992460 8.330380 20 H 4.177533 5.228543 6.170756 6.691650 7.909324 21 H 4.247546 4.559328 5.460678 5.694384 6.954628 22 H 2.775937 3.057856 4.292732 4.987346 6.376049 23 H 2.738151 4.036635 5.229458 6.165473 7.477846 24 H 2.116828 3.599374 4.328261 5.140360 6.219843 25 H 2.100266 2.389257 3.086546 3.628352 4.828227 26 Br 2.583568 4.591625 5.339167 6.623635 7.596307 27 H 1.073428 2.333101 2.730083 3.995460 4.895230 28 H 1.071289 2.229408 3.268721 4.565153 5.727836 6 7 8 9 10 6 C 0.000000 7 C 1.406110 0.000000 8 C 2.427212 1.377527 0.000000 9 H 3.408976 2.140296 1.083770 0.000000 10 H 2.158789 1.086183 2.129467 2.454168 0.000000 11 H 1.083703 2.167462 3.405491 4.299127 2.490612 12 H 2.150433 3.391884 3.867681 4.951201 4.293290 13 C 3.752928 4.248242 3.782094 4.658913 5.334387 14 O 4.251170 5.046916 4.820604 5.769859 6.113977 15 H 4.591622 4.824030 4.061243 4.749984 5.892041 16 C 6.124070 5.553123 4.351492 4.277867 6.281066 17 C 7.319224 6.794797 5.522833 5.415994 7.564433 18 C 8.232054 7.883868 6.707054 6.729238 8.709248 19 H 9.154502 8.801101 7.583562 7.567499 9.633356 20 H 8.604684 8.214780 7.083578 7.056422 8.975626 21 H 7.867549 7.704300 6.628297 6.825958 8.606455 22 H 7.101886 6.643110 5.357600 5.322839 7.472077 23 H 7.988934 7.306272 5.982438 5.681793 7.973526 24 H 6.609302 6.005755 4.903033 4.766762 6.637886 25 H 5.480602 5.137490 4.063799 4.266154 5.980942 26 Br 7.552022 6.472173 5.299641 4.570598 6.733353 27 H 4.891202 3.930979 2.734242 2.311102 4.412802 28 H 5.936359 5.022196 3.653259 3.164006 5.579344 11 12 13 14 15 11 H 0.000000 12 H 2.496404 0.000000 13 C 4.622373 2.639646 0.000000 14 O 4.919663 2.536983 1.226182 0.000000 15 H 5.545212 3.726739 1.103421 2.019106 0.000000 16 C 7.151268 6.375403 4.486198 5.527817 3.801330 17 C 8.377482 7.348015 5.093690 6.060738 4.163368 18 C 9.252404 7.961512 5.625447 6.374528 4.687293 19 H 10.190065 8.818224 6.366095 7.067763 5.354911 20 H 9.590963 8.438524 6.281635 7.019042 5.442355 21 H 8.853954 7.342195 4.981100 5.581196 4.081094 22 H 8.176825 7.011180 4.614073 5.579411 3.596126 23 H 9.050940 8.222769 6.045874 7.067485 5.127238 24 H 7.577556 6.955664 5.278864 6.254360 4.693741 25 H 6.489177 5.472000 3.556051 4.526753 2.948987 26 Br 8.489026 8.560287 7.176162 8.336622 6.624133 27 H 5.866165 5.872489 4.759361 5.923985 4.460837 28 H 6.984967 6.662444 5.002587 6.211101 4.381093 16 17 18 19 20 16 C 0.000000 17 C 1.528669 0.000000 18 C 2.547105 1.529708 0.000000 19 H 3.499017 2.181786 1.093671 0.000000 20 H 2.781348 2.176680 1.094251 1.765404 0.000000 21 H 2.848286 2.180553 1.094204 1.766104 1.766163 22 H 2.146316 1.094806 2.160214 2.535079 3.075254 23 H 2.143836 1.093488 2.161268 2.484997 2.546141 24 H 1.092247 2.164729 2.765412 3.759081 2.550545 25 H 1.094607 2.161038 2.811463 3.824678 3.138835 26 Br 3.190885 3.751865 4.881358 5.497489 4.727966 27 H 2.239666 3.525900 4.770700 5.660521 4.919968 28 H 2.249197 2.713710 4.224590 4.844475 4.658490 21 22 23 24 25 21 H 0.000000 22 H 2.497807 0.000000 23 H 3.077253 1.760899 0.000000 24 H 3.161758 3.056836 2.521852 0.000000 25 H 2.673977 2.474146 3.052391 1.757760 0.000000 26 Br 5.645702 4.399575 3.188155 2.940608 4.177141 27 H 5.045377 3.813061 3.728892 2.528217 2.594557 28 H 4.683559 2.682131 2.668533 2.973973 2.907986 26 27 28 26 Br 0.000000 27 H 2.704633 0.000000 28 H 2.683580 1.841792 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.138390 -0.158528 0.262846 2 8 0 -0.756152 0.241267 0.945967 3 6 0 -1.768870 -0.409853 0.474707 4 6 0 -2.979608 0.257446 0.078257 5 6 0 -4.074034 -0.478868 -0.403239 6 6 0 -4.026612 -1.852084 -0.524995 7 6 0 -2.848742 -2.520617 -0.147064 8 6 0 -1.758308 -1.833112 0.338600 9 1 0 -0.867874 -2.367348 0.648885 10 1 0 -2.798578 -3.602594 -0.228320 11 1 0 -4.878089 -2.407757 -0.899996 12 1 0 -4.963586 0.077363 -0.678863 13 6 0 -3.078847 1.707886 0.191128 14 8 0 -4.053624 2.380323 -0.126931 15 1 0 -2.171979 2.199629 0.582683 16 6 0 1.320463 1.132938 -0.473313 17 6 0 1.985435 2.227127 0.361788 18 6 0 2.211291 3.518718 -0.426113 19 1 0 2.753189 4.260135 0.167826 20 1 0 2.795916 3.328974 -1.331429 21 1 0 1.262320 3.968763 -0.733026 22 1 0 1.356927 2.432666 1.234332 23 1 0 2.940927 1.847918 0.734551 24 1 0 1.902945 0.940291 -1.376975 25 1 0 0.328508 1.463950 -0.796763 26 35 0 3.483339 -1.182320 -0.094769 27 1 0 0.787635 -1.031364 -0.254237 28 1 0 1.389740 -0.248452 1.300341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6747250 0.2198220 0.1706719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1101.8410960549 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.47D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999949 0.000772 0.000642 0.010058 Ang= 1.16 deg. 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. SCF Done: E(RB3LYP) = -3152.43079869 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0017 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 0.000256192 -0.000404070 0.003276546 2 8 -0.001420539 -0.001810005 0.000040554 3 6 0.001142877 0.000965037 -0.000385823 4 6 -0.000460670 0.000933206 0.000604027 5 6 -0.000106305 0.000102536 0.000130591 6 6 0.000084758 -0.000107213 -0.000143096 7 6 -0.000076822 0.000102509 0.000216458 8 6 -0.000123734 -0.000330711 -0.000292581 9 1 0.000054686 -0.000042055 -0.000046519 10 1 0.000000129 -0.000041886 -0.000040647 11 1 0.000019552 -0.000030769 -0.000027136 12 1 0.000004256 -0.000010855 -0.000006688 13 6 0.001048767 -0.001695994 -0.001615552 14 8 -0.000427718 0.000579840 0.000625954 15 1 -0.000339058 0.000444436 0.000541393 16 6 -0.000240805 0.000215596 -0.000333173 17 6 -0.000254784 -0.000157548 0.000114579 18 6 0.000230249 0.000078202 0.000267265 19 1 -0.000022257 0.000091115 0.000305815 20 1 -0.000211197 0.000159817 -0.000139159 21 1 0.000248154 -0.000204216 -0.000072722 22 1 -0.000235786 0.000166628 -0.000240042 23 1 0.000391663 -0.000164209 -0.000254091 24 1 -0.000082616 0.000163110 -0.000108803 25 1 0.000106358 -0.000149568 -0.000007314 26 35 -0.000014286 0.000304372 -0.001262808 27 1 -0.000035883 0.000150547 -0.000487232 28 1 0.000464821 0.000692149 -0.000659795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276546 RMS 0.000625406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296976 RMS 0.000270012 Search for a saddle point. Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00856 -0.00017 0.00358 0.00636 0.00746 Eigenvalues --- 0.01331 0.01587 0.01654 0.01821 0.01990 Eigenvalues --- 0.02050 0.02135 0.02167 0.02201 0.02215 Eigenvalues --- 0.02284 0.03099 0.03192 0.03554 0.03604 Eigenvalues --- 0.04461 0.04830 0.05440 0.05499 0.06243 Eigenvalues --- 0.07096 0.07917 0.08204 0.08266 0.11837 Eigenvalues --- 0.12047 0.12157 0.15390 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16032 0.18409 0.20197 0.21904 0.21963 Eigenvalues --- 0.21999 0.22027 0.22462 0.22629 0.24443 Eigenvalues --- 0.24987 0.25000 0.29197 0.29280 0.31226 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34567 0.34577 0.34585 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36960 0.37629 Eigenvalues --- 0.37721 0.38905 0.42795 0.44012 0.47707 Eigenvalues --- 0.48910 0.70386 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D10 D15 1 -0.59791 0.40374 -0.20998 0.20784 -0.20250 D12 D13 D11 R7 D2 1 0.19358 -0.18824 0.18610 -0.17089 0.16273 RFO step: Lambda0=7.091497489D-05 Lambda=-6.61986819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22379354 RMS(Int)= 0.01794996 Iteration 2 RMS(Cart)= 0.06329640 RMS(Int)= 0.00215409 Iteration 3 RMS(Cart)= 0.00211667 RMS(Int)= 0.00200291 Iteration 4 RMS(Cart)= 0.00001567 RMS(Int)= 0.00200290 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00200290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88005 -0.00050 0.00000 0.03483 0.03309 3.91314 R2 2.83015 -0.00011 0.00000 -0.00244 -0.00244 2.82771 R3 4.88224 0.00130 0.00000 -0.01231 -0.01231 4.86993 R4 2.02848 0.00000 0.00000 0.00142 0.00142 2.02991 R5 2.02444 0.00003 0.00000 0.00227 0.00866 2.03310 R6 2.44326 0.00049 0.00000 -0.00223 -0.00223 2.44104 R7 4.21297 0.00017 0.00000 0.04051 0.03906 4.25203 R8 2.71776 -0.00004 0.00000 0.00203 0.00203 2.71979 R9 2.70191 -0.00023 0.00000 0.00056 0.00056 2.70248 R10 2.65354 -0.00003 0.00000 0.00016 0.00016 2.65370 R11 2.75561 0.00011 0.00000 -0.00029 -0.00029 2.75532 R12 2.60672 -0.00001 0.00000 -0.00013 -0.00014 2.60659 R13 2.04987 0.00000 0.00000 0.00018 0.00018 2.05004 R14 2.65716 -0.00003 0.00000 0.00074 0.00074 2.65791 R15 2.04790 0.00000 0.00000 0.00009 0.00009 2.04799 R16 2.60315 0.00003 0.00000 -0.00044 -0.00044 2.60271 R17 2.05259 -0.00002 0.00000 0.00001 0.00001 2.05259 R18 2.04803 0.00000 0.00000 0.00029 0.00029 2.04832 R19 2.31715 0.00006 0.00000 0.00127 0.00127 2.31842 R20 2.08516 -0.00001 0.00000 0.00056 0.00056 2.08572 R21 2.88877 -0.00014 0.00000 0.00101 0.00101 2.88978 R22 2.06405 -0.00002 0.00000 0.00063 0.00063 2.06467 R23 2.06851 0.00010 0.00000 -0.00014 -0.00014 2.06836 R24 2.89073 -0.00025 0.00000 -0.00256 -0.00256 2.88816 R25 2.06888 -0.00004 0.00000 0.00130 0.00130 2.07018 R26 2.06639 -0.00002 0.00000 -0.00187 -0.00187 2.06452 R27 2.06674 -0.00003 0.00000 -0.00030 -0.00030 2.06644 R28 2.06784 -0.00005 0.00000 -0.00081 -0.00081 2.06703 R29 2.06775 0.00011 0.00000 0.00155 0.00155 2.06930 A1 1.67881 -0.00028 0.00000 0.00198 0.00253 1.68135 A2 2.86031 0.00036 0.00000 0.00869 0.00800 2.86831 A3 1.58789 0.00032 0.00000 -0.01546 -0.01518 1.57270 A4 1.73486 -0.00010 0.00000 -0.00683 -0.00719 1.72768 A5 2.09917 0.00003 0.00000 0.00072 0.00064 2.09981 A6 2.11753 0.00040 0.00000 -0.00022 0.00079 2.11831 A7 1.47835 -0.00013 0.00000 0.00410 0.00435 1.48269 A8 1.45840 -0.00021 0.00000 0.01112 0.01157 1.46997 A9 2.06568 -0.00045 0.00000 -0.00014 -0.00109 2.06459 A10 2.09834 -0.00097 0.00000 0.00092 0.00830 2.10664 A11 2.34795 -0.00117 0.00000 -0.12865 -0.12661 2.22134 A12 2.12494 -0.00003 0.00000 0.00318 0.00317 2.12812 A13 2.12965 -0.00006 0.00000 -0.00347 -0.00348 2.12617 A14 2.02845 0.00009 0.00000 0.00020 0.00021 2.02866 A15 2.10292 -0.00002 0.00000 -0.00067 -0.00067 2.10225 A16 2.09148 0.00012 0.00000 0.00140 0.00139 2.09288 A17 2.08872 -0.00010 0.00000 -0.00067 -0.00068 2.08804 A18 2.12408 -0.00003 0.00000 0.00043 0.00042 2.12450 A19 2.04586 0.00001 0.00000 0.00002 0.00001 2.04587 A20 2.11325 0.00001 0.00000 -0.00046 -0.00048 2.11277 A21 2.06961 -0.00002 0.00000 -0.00019 -0.00019 2.06942 A22 2.11061 0.00001 0.00000 -0.00004 -0.00004 2.11057 A23 2.10295 0.00001 0.00000 0.00023 0.00023 2.10318 A24 2.11831 0.00003 0.00000 0.00059 0.00058 2.11889 A25 2.08540 -0.00000 0.00000 -0.00015 -0.00017 2.08523 A26 2.07941 -0.00003 0.00000 -0.00032 -0.00034 2.07907 A27 2.12295 -0.00006 0.00000 -0.00039 -0.00040 2.12255 A28 2.05953 0.00006 0.00000 -0.00144 -0.00146 2.05806 A29 2.10052 0.00000 0.00000 0.00204 0.00201 2.10253 A30 2.18891 0.00006 0.00000 0.00419 0.00347 2.19238 A31 1.99854 0.00011 0.00000 0.00229 0.00157 2.00010 A32 2.09556 -0.00014 0.00000 -0.00526 -0.00598 2.08958 A33 1.98405 0.00028 0.00000 0.00863 0.00855 1.99260 A34 1.89590 -0.00004 0.00000 0.00484 0.00473 1.90063 A35 1.87114 -0.00015 0.00000 -0.01632 -0.01631 1.85483 A36 1.92435 -0.00009 0.00000 0.00766 0.00756 1.93192 A37 1.91684 -0.00008 0.00000 -0.00947 -0.00946 1.90738 A38 1.86726 0.00006 0.00000 0.00395 0.00400 1.87126 A39 1.96840 -0.00018 0.00000 -0.00226 -0.00226 1.96614 A40 1.89657 0.00011 0.00000 0.00203 0.00202 1.89859 A41 1.89453 -0.00005 0.00000 -0.00008 -0.00008 1.89445 A42 1.91425 -0.00003 0.00000 -0.00454 -0.00454 1.90972 A43 1.91705 0.00015 0.00000 0.00357 0.00357 1.92062 A44 1.87031 0.00000 0.00000 0.00149 0.00150 1.87180 A45 1.94532 -0.00019 0.00000 -0.00486 -0.00486 1.94046 A46 1.93757 -0.00007 0.00000 -0.00282 -0.00283 1.93475 A47 1.94303 0.00018 0.00000 0.00573 0.00574 1.94877 A48 1.87772 0.00010 0.00000 0.00069 0.00068 1.87840 A49 1.87887 0.00002 0.00000 0.00072 0.00072 1.87959 A50 1.87823 -0.00003 0.00000 0.00065 0.00066 1.87889 D1 1.92267 0.00032 0.00000 0.28315 0.28399 2.20666 D2 -1.47597 -0.00007 0.00000 0.33302 0.33308 -1.14289 D3 -0.18216 0.00027 0.00000 0.28436 0.28517 0.10301 D4 1.61140 -0.00007 0.00000 0.20354 0.20291 1.81431 D5 -2.52249 -0.00002 0.00000 0.22297 0.22236 -2.30013 D6 -0.51038 -0.00004 0.00000 0.22154 0.22091 -0.28947 D7 -1.45860 -0.00005 0.00000 0.18770 0.18776 -1.27084 D8 0.69070 -0.00000 0.00000 0.20712 0.20721 0.89791 D9 2.70281 -0.00003 0.00000 0.20569 0.20577 2.90857 D10 -3.01769 0.00015 0.00000 0.18677 0.18677 -2.83092 D11 -0.86839 0.00020 0.00000 0.20619 0.20622 -0.66217 D12 1.14372 0.00017 0.00000 0.20477 0.20477 1.34849 D13 0.07986 -0.00030 0.00000 0.19666 0.19718 0.27704 D14 2.22915 -0.00025 0.00000 0.21608 0.21663 2.44579 D15 -2.04192 -0.00028 0.00000 0.21465 0.21518 -1.82674 D16 -2.33897 -0.00065 0.00000 -0.05582 -0.06660 -2.40558 D17 0.82105 -0.00059 0.00000 -0.04998 -0.06076 0.76029 D18 -2.88939 -0.00032 0.00000 -0.11306 -0.10228 -2.99167 D19 0.27063 -0.00026 0.00000 -0.10721 -0.09643 0.17420 D20 -3.11744 0.00007 0.00000 0.00728 0.00730 -3.11014 D21 0.01158 0.00011 0.00000 0.01276 0.01278 0.02435 D22 0.00674 0.00002 0.00000 0.00172 0.00172 0.00846 D23 3.13576 0.00006 0.00000 0.00720 0.00720 -3.14023 D24 3.12550 -0.00005 0.00000 -0.00586 -0.00585 3.11965 D25 0.00489 -0.00008 0.00000 -0.01684 -0.01683 -0.01193 D26 0.00138 0.00000 0.00000 -0.00035 -0.00036 0.00102 D27 -3.11923 -0.00003 0.00000 -0.01134 -0.01133 -3.13056 D28 -0.01069 -0.00006 0.00000 -0.00537 -0.00537 -0.01606 D29 3.13232 0.00002 0.00000 0.00346 0.00346 3.13579 D30 -3.13973 -0.00010 0.00000 -0.01086 -0.01085 3.13261 D31 0.00329 -0.00002 0.00000 -0.00202 -0.00202 0.00127 D32 3.12955 0.00088 0.00000 0.04119 0.04117 -3.11246 D33 0.00802 -0.00075 0.00000 -0.03033 -0.03031 -0.02229 D34 -0.02451 0.00092 0.00000 0.04662 0.04661 0.02210 D35 3.13714 -0.00071 0.00000 -0.02489 -0.02487 3.11226 D36 0.00606 0.00008 0.00000 0.00735 0.00735 0.01340 D37 -3.13945 0.00007 0.00000 0.00671 0.00671 -3.13273 D38 -3.13701 -0.00001 0.00000 -0.00183 -0.00183 -3.13884 D39 0.00067 -0.00002 0.00000 -0.00246 -0.00246 -0.00179 D40 0.00228 -0.00006 0.00000 -0.00590 -0.00590 -0.00363 D41 3.13191 0.00001 0.00000 0.00516 0.00517 3.13708 D42 -3.13542 -0.00005 0.00000 -0.00527 -0.00527 -3.14070 D43 -0.00579 0.00002 0.00000 0.00579 0.00580 0.00001 D44 -0.00597 0.00002 0.00000 0.00248 0.00248 -0.00349 D45 3.11415 0.00005 0.00000 0.01368 0.01369 3.12784 D46 -3.13565 -0.00005 0.00000 -0.00855 -0.00855 3.13898 D47 -0.01553 -0.00002 0.00000 0.00264 0.00266 -0.01287 D48 3.10217 0.00021 0.00000 -0.03034 -0.03032 3.07186 D49 -1.05470 0.00013 0.00000 -0.03615 -0.03613 -1.09083 D50 0.97375 0.00017 0.00000 -0.03333 -0.03331 0.94045 D51 0.96852 0.00013 0.00000 -0.04855 -0.04858 0.91995 D52 3.09483 0.00005 0.00000 -0.05436 -0.05439 3.04044 D53 -1.15990 0.00008 0.00000 -0.05154 -0.05156 -1.21147 D54 -1.08488 0.00015 0.00000 -0.05224 -0.05223 -1.13711 D55 1.04143 0.00007 0.00000 -0.05805 -0.05805 0.98338 D56 3.06988 0.00011 0.00000 -0.05523 -0.05522 3.01466 D57 -3.06860 -0.00014 0.00000 -0.13097 -0.13097 3.08362 D58 -0.97562 -0.00019 0.00000 -0.13524 -0.13524 -1.11086 D59 1.11646 -0.00015 0.00000 -0.13248 -0.13248 0.98398 D60 1.09829 -0.00014 0.00000 -0.12883 -0.12884 0.96945 D61 -3.09192 -0.00019 0.00000 -0.13310 -0.13310 3.05816 D62 -0.99983 -0.00015 0.00000 -0.13034 -0.13035 -1.13018 D63 -0.95293 -0.00022 0.00000 -0.13006 -0.13007 -1.08300 D64 1.14005 -0.00027 0.00000 -0.13434 -0.13433 1.00571 D65 -3.05105 -0.00023 0.00000 -0.13158 -0.13158 3.10056 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.724063 0.001800 NO RMS Displacement 0.266233 0.001200 NO Predicted change in Energy=-6.280713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075281 -0.247559 0.012209 2 8 0 0.100991 -0.292240 2.082314 3 6 0 1.205057 -0.125938 2.731912 4 6 0 1.542414 -0.928771 3.877814 5 6 0 2.733886 -0.696318 4.583758 6 6 0 3.624453 0.284779 4.200440 7 6 0 3.311820 1.076848 3.081002 8 6 0 2.147802 0.886613 2.369796 9 1 0 1.916000 1.514238 1.517006 10 1 0 4.000646 1.856481 2.768768 11 1 0 4.544228 0.447663 4.749986 12 1 0 2.933348 -1.328644 5.442390 13 6 0 0.638873 -1.985654 4.316598 14 8 0 0.807471 -2.710435 5.292017 15 1 0 -0.285402 -2.076843 3.720283 16 6 0 -0.604007 -1.567924 -0.172992 17 6 0 -2.080828 -1.463943 -0.555941 18 6 0 -2.714904 -2.827037 -0.831223 19 1 0 -3.782889 -2.730022 -1.045144 20 1 0 -2.246354 -3.307085 -1.695206 21 1 0 -2.606757 -3.503037 0.023419 22 1 0 -2.621999 -0.968064 0.257287 23 1 0 -2.166806 -0.825868 -1.438563 24 1 0 -0.052426 -2.148483 -0.916252 25 1 0 -0.514427 -2.095536 0.781786 26 35 0 0.226535 0.477155 -2.456215 27 1 0 1.147416 -0.182802 -0.001757 28 1 0 -0.488930 0.660732 0.131243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.070746 0.000000 3 C 2.947537 1.291742 0.000000 4 C 4.190397 2.388868 1.439249 0.000000 5 C 5.307412 3.654126 2.468194 1.404278 0.000000 6 C 5.515550 4.151409 2.859850 2.431395 1.379345 7 C 4.652605 3.630592 2.450920 2.790737 2.395078 8 C 3.337650 2.379449 1.430090 2.436438 2.784024 9 H 2.959154 2.622440 2.161392 3.417787 3.867876 10 H 5.237757 4.505056 3.427340 3.876921 3.378705 11 H 6.549913 5.235101 3.943564 3.415574 2.147944 12 H 6.230903 4.515140 3.432226 2.131313 1.084836 13 C 4.676149 2.854644 2.508054 1.458053 2.474437 14 O 5.871816 4.080315 3.659485 2.390489 2.875651 15 H 4.150444 2.452968 2.646578 2.164208 3.430385 16 C 1.496360 2.685293 3.713557 4.628679 5.876044 17 C 2.539919 3.618510 4.837074 5.750867 7.084295 18 C 3.892327 4.779452 5.946256 6.625949 7.971906 19 H 4.708088 5.550522 6.776947 7.472541 8.848098 20 H 4.203088 5.372985 6.452233 7.146306 8.428777 21 H 4.218007 4.677623 5.768072 6.220837 7.562858 22 H 2.802589 3.346959 4.634577 5.518341 6.890407 23 H 2.732422 4.221876 5.408533 6.483268 7.765431 24 H 2.119401 3.529953 4.356725 5.197526 6.334226 25 H 2.086868 2.306943 3.261738 3.895809 5.192720 26 Br 2.577054 4.604995 5.313934 6.620278 7.564725 27 H 1.074180 2.334595 2.734869 3.970335 4.879297 28 H 1.075870 2.250076 3.201863 4.548590 5.661539 6 7 8 9 10 6 C 0.000000 7 C 1.406504 0.000000 8 C 2.427748 1.377295 0.000000 9 H 3.410454 2.141427 1.083926 0.000000 10 H 2.159040 1.086186 2.129050 2.455563 0.000000 11 H 1.083751 2.167997 3.406000 4.300851 2.491079 12 H 2.150162 3.392017 3.868498 4.952334 4.293297 13 C 3.752605 4.248559 3.783757 4.660258 5.334725 14 O 4.254202 5.050134 4.824377 5.772988 6.117178 15 H 4.592905 4.826433 4.065264 4.753574 5.894627 16 C 6.359190 5.737334 4.479172 4.325073 6.448514 17 C 7.630952 6.983096 5.653881 5.398269 7.685261 18 C 8.671129 8.177238 6.905334 6.768022 8.943931 19 H 9.564199 9.047223 7.740476 7.553522 9.806394 20 H 9.062368 8.539574 7.308895 7.133628 9.252810 21 H 8.403751 8.084164 6.883338 6.918033 8.939751 22 H 7.492412 6.882241 5.536563 5.323735 7.625288 23 H 8.159080 7.352696 6.004335 5.557049 7.933101 24 H 6.754313 6.139947 4.985070 4.817777 6.785757 25 H 5.872259 5.476366 4.301448 4.413388 6.320793 26 Br 7.476224 6.367056 5.210500 4.440307 6.591427 27 H 4.900287 3.971747 2.787237 2.403604 4.469386 28 H 5.798244 4.829072 3.466194 2.903877 5.342532 11 12 13 14 15 11 H 0.000000 12 H 2.495921 0.000000 13 C 4.621758 2.638879 0.000000 14 O 4.922472 2.539943 1.226855 0.000000 15 H 5.546057 3.726366 1.103717 2.016471 0.000000 16 C 7.402880 6.640982 4.677143 5.758812 3.939302 17 C 8.700487 7.819223 5.604516 6.640378 4.678172 18 C 9.724636 8.573573 6.201275 7.065040 5.213586 19 H 10.631185 9.442446 6.989588 7.825049 5.947130 20 H 10.087152 9.038186 6.797978 7.648733 5.889512 21 H 9.438487 8.048974 5.591775 6.327977 4.592333 22 H 8.575747 7.607706 5.305354 6.336058 4.322201 23 H 9.217266 8.579736 6.506829 7.595961 5.631902 24 H 7.744382 7.072433 5.280826 6.292679 4.642937 25 H 6.914077 5.847778 3.719822 4.740011 2.947468 26 Br 8.400755 8.542582 7.218480 8.398411 6.703292 27 H 5.874937 5.843051 4.707131 5.876098 4.415195 28 H 6.834535 6.624038 5.078631 6.299127 4.518512 16 17 18 19 20 16 C 0.000000 17 C 1.529203 0.000000 18 C 2.544508 1.528351 0.000000 19 H 3.495198 2.176990 1.093511 0.000000 20 H 2.835334 2.173130 1.093824 1.765368 0.000000 21 H 2.791817 2.184070 1.095027 1.767107 1.766907 22 H 2.148782 1.095492 2.156216 2.479614 3.069911 23 H 2.143515 1.092499 2.161932 2.528301 2.495722 24 H 1.092578 2.170907 2.748901 3.777719 2.600471 25 H 1.094531 2.154538 2.824710 3.797774 3.256211 26 Br 3.175730 3.564102 4.712786 5.324714 4.584188 27 H 2.239501 3.517101 4.753683 5.646671 4.913917 28 H 2.252268 2.742372 4.248039 4.871474 4.708293 21 22 23 24 25 21 H 0.000000 22 H 2.545784 0.000000 23 H 3.081912 1.761627 0.000000 24 H 3.040132 3.061583 2.548082 0.000000 25 H 2.633253 2.447070 3.045055 1.760562 0.000000 26 Br 5.478873 4.191169 2.908876 3.056678 4.201477 27 H 5.011826 3.859045 3.669061 2.477866 2.652208 28 H 4.672663 2.686791 2.736702 3.029764 2.832114 26 27 28 26 Br 0.000000 27 H 2.703318 0.000000 28 H 2.690823 1.845770 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.101546 -0.098748 0.190432 2 8 0 -0.806546 0.427294 0.799080 3 6 0 -1.831153 -0.268511 0.432155 4 6 0 -3.060909 0.350416 0.012551 5 6 0 -4.168075 -0.436325 -0.344127 6 6 0 -4.114978 -1.814510 -0.324658 7 6 0 -2.919913 -2.435935 0.080190 8 6 0 -1.816420 -1.698436 0.448075 9 1 0 -0.907150 -2.193052 0.769758 10 1 0 -2.863224 -3.520356 0.105057 11 1 0 -4.974823 -2.409127 -0.610343 12 1 0 -5.070092 0.084705 -0.647052 13 6 0 -3.164000 1.804037 -0.035176 14 8 0 -4.165992 2.439324 -0.347580 15 1 0 -2.255406 2.339947 0.289555 16 6 0 1.465271 1.234534 -0.383291 17 6 0 2.409724 2.057088 0.494135 18 6 0 2.835458 3.367673 -0.166904 19 1 0 3.462020 3.962836 0.503147 20 1 0 3.412260 3.175711 -1.076246 21 1 0 1.970921 3.979484 -0.445016 22 1 0 1.909211 2.274103 1.444132 23 1 0 3.288864 1.450026 0.722479 24 1 0 1.892692 1.087087 -1.377926 25 1 0 0.525012 1.779749 -0.512333 26 35 0 3.343137 -1.317686 -0.171046 27 1 0 0.691314 -0.866233 -0.439281 28 1 0 1.269581 -0.326508 1.228404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6814593 0.2144823 0.1671196 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1098.4288231602 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.51D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999725 0.002866 -0.000059 0.023269 Ang= 2.69 deg. 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. SCF Done: E(RB3LYP) = -3152.43078040 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0017 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 -0.001180095 0.003180747 0.000605199 2 8 -0.000939932 -0.003760781 0.000767651 3 6 0.000533463 0.002165937 0.000002841 4 6 0.000207131 -0.001024213 -0.000736407 5 6 0.000334081 -0.000473086 -0.000501662 6 6 -0.000228391 0.000510243 0.000228988 7 6 0.000466057 -0.000506078 -0.000284410 8 6 0.000214799 -0.000615858 -0.000431274 9 1 0.000135546 0.000117193 0.000280449 10 1 -0.000072073 0.000113904 0.000093730 11 1 -0.000073396 0.000093283 0.000037721 12 1 -0.000097813 0.000057167 0.000006506 13 6 -0.003374955 0.003722185 0.003653600 14 8 0.001476507 -0.000915477 -0.001473584 15 1 0.001125305 -0.001106502 -0.001458941 16 6 -0.000560892 0.000999623 0.000644547 17 6 -0.000538790 -0.000164073 0.000789209 18 6 -0.000060022 -0.000210989 -0.000145938 19 1 -0.000141205 -0.000246228 -0.000177846 20 1 0.000081686 -0.000320363 -0.000007428 21 1 -0.000079669 0.000315929 -0.000044610 22 1 0.000281348 0.000387641 0.000006510 23 1 -0.000265283 -0.000447952 0.000104998 24 1 -0.000329095 0.000387378 -0.000511452 25 1 0.000527435 -0.000675505 0.000013098 26 35 0.000999129 0.000277870 -0.000780202 27 1 -0.000309898 0.000420739 0.000268130 28 1 0.001869023 -0.002282732 -0.000949423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760781 RMS 0.001097931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003009134 RMS 0.000594393 Search for a saddle point. Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00858 0.00058 0.00358 0.00635 0.00765 Eigenvalues --- 0.01331 0.01587 0.01654 0.01813 0.01990 Eigenvalues --- 0.02050 0.02135 0.02167 0.02202 0.02215 Eigenvalues --- 0.02285 0.03104 0.03192 0.03554 0.03602 Eigenvalues --- 0.04461 0.04830 0.05440 0.05499 0.06356 Eigenvalues --- 0.07097 0.07921 0.08204 0.08266 0.11839 Eigenvalues --- 0.12047 0.12157 0.15121 0.15991 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16005 Eigenvalues --- 0.16032 0.18369 0.20258 0.21904 0.21971 Eigenvalues --- 0.21999 0.22029 0.22461 0.22826 0.24440 Eigenvalues --- 0.24985 0.25000 0.29198 0.29281 0.31227 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34512 0.34571 0.34586 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36960 0.37629 Eigenvalues --- 0.37722 0.38905 0.42796 0.44012 0.47707 Eigenvalues --- 0.48910 0.70387 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D10 D15 1 -0.59743 0.40241 -0.21127 0.20718 -0.20340 D12 D13 D11 R7 D2 1 0.19276 -0.18899 0.18489 -0.17224 0.15587 RFO step: Lambda0=5.411491149D-07 Lambda=-6.82546626D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02605273 RMS(Int)= 0.00024484 Iteration 2 RMS(Cart)= 0.00048644 RMS(Int)= 0.00008722 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91314 0.00005 0.00000 0.00681 0.00678 3.91993 R2 2.82771 0.00039 0.00000 0.00064 0.00064 2.82835 R3 4.86993 0.00088 0.00000 0.01637 0.01637 4.88629 R4 2.02991 -0.00029 0.00000 -0.00079 -0.00079 2.02912 R5 2.03310 -0.00301 0.00000 -0.00806 -0.00807 2.02502 R6 2.44104 0.00053 0.00000 0.00112 0.00112 2.44215 R7 4.25203 0.00015 0.00000 0.02531 0.02534 4.27736 R8 2.71979 -0.00059 0.00000 -0.00158 -0.00158 2.71821 R9 2.70248 0.00006 0.00000 -0.00016 -0.00016 2.70232 R10 2.65370 -0.00004 0.00000 -0.00011 -0.00011 2.65360 R11 2.75532 -0.00054 0.00000 -0.00124 -0.00124 2.75408 R12 2.60659 0.00004 0.00000 0.00012 0.00012 2.60670 R13 2.05004 -0.00005 0.00000 -0.00013 -0.00013 2.04991 R14 2.65791 -0.00023 0.00000 -0.00053 -0.00053 2.65738 R15 2.04799 -0.00003 0.00000 -0.00008 -0.00008 2.04791 R16 2.60271 0.00007 0.00000 0.00022 0.00022 2.60293 R17 2.05259 0.00001 0.00000 0.00002 0.00002 2.05261 R18 2.04832 -0.00018 0.00000 -0.00047 -0.00047 2.04786 R19 2.31842 -0.00043 0.00000 -0.00067 -0.00067 2.31775 R20 2.08572 -0.00006 0.00000 -0.00031 -0.00031 2.08542 R21 2.88978 0.00052 0.00000 0.00133 0.00133 2.89111 R22 2.06467 -0.00002 0.00000 -0.00013 -0.00013 2.06454 R23 2.06836 0.00038 0.00000 0.00116 0.00116 2.06953 R24 2.88816 0.00056 0.00000 0.00181 0.00181 2.88998 R25 2.07018 0.00004 0.00000 -0.00013 -0.00013 2.07005 R26 2.06452 -0.00033 0.00000 -0.00054 -0.00054 2.06398 R27 2.06644 0.00015 0.00000 0.00039 0.00039 2.06682 R28 2.06703 0.00018 0.00000 0.00057 0.00057 2.06760 R29 2.06930 -0.00024 0.00000 -0.00080 -0.00080 2.06850 A1 1.68135 -0.00156 0.00000 -0.00690 -0.00705 1.67430 A2 2.86831 0.00020 0.00000 0.00179 0.00157 2.86988 A3 1.57270 0.00056 0.00000 -0.00435 -0.00425 1.56845 A4 1.72768 0.00138 0.00000 0.00858 0.00843 1.73611 A5 2.09981 0.00048 0.00000 0.00329 0.00328 2.10308 A6 2.11831 -0.00018 0.00000 -0.00330 -0.00329 2.11503 A7 1.48269 -0.00070 0.00000 -0.01157 -0.01148 1.47121 A8 1.46997 -0.00045 0.00000 0.00192 0.00200 1.47196 A9 2.06459 -0.00029 0.00000 -0.00002 -0.00002 2.06457 A10 2.10664 -0.00120 0.00000 -0.00281 -0.00280 2.10383 A11 2.22134 -0.00114 0.00000 -0.00264 -0.00265 2.21870 A12 2.12812 -0.00070 0.00000 -0.00272 -0.00273 2.12538 A13 2.12617 0.00074 0.00000 0.00294 0.00293 2.12910 A14 2.02866 -0.00004 0.00000 -0.00007 -0.00007 2.02859 A15 2.10225 0.00008 0.00000 0.00022 0.00022 2.10248 A16 2.09288 -0.00019 0.00000 -0.00057 -0.00057 2.09231 A17 2.08804 0.00011 0.00000 0.00033 0.00033 2.08837 A18 2.12450 0.00005 0.00000 0.00015 0.00014 2.12464 A19 2.04587 -0.00008 0.00000 -0.00038 -0.00039 2.04548 A20 2.11277 0.00003 0.00000 0.00030 0.00029 2.11306 A21 2.06942 -0.00009 0.00000 -0.00028 -0.00028 2.06914 A22 2.11057 0.00007 0.00000 0.00032 0.00032 2.11089 A23 2.10318 0.00001 0.00000 -0.00003 -0.00003 2.10315 A24 2.11889 -0.00005 0.00000 -0.00014 -0.00015 2.11874 A25 2.08523 0.00003 0.00000 0.00009 0.00008 2.08530 A26 2.07907 0.00002 0.00000 0.00004 0.00003 2.07910 A27 2.12255 0.00004 0.00000 0.00016 0.00016 2.12271 A28 2.05806 0.00019 0.00000 0.00122 0.00122 2.05928 A29 2.10253 -0.00024 0.00000 -0.00143 -0.00143 2.10110 A30 2.19238 -0.00055 0.00000 -0.00233 -0.00290 2.18948 A31 2.00010 0.00001 0.00000 -0.00012 -0.00069 1.99941 A32 2.08958 0.00072 0.00000 0.00522 0.00465 2.09423 A33 1.99260 0.00170 0.00000 0.00657 0.00657 1.99916 A34 1.90063 -0.00049 0.00000 -0.00153 -0.00154 1.89910 A35 1.85483 -0.00048 0.00000 -0.00085 -0.00085 1.85398 A36 1.93192 -0.00050 0.00000 -0.00101 -0.00101 1.93090 A37 1.90738 -0.00055 0.00000 -0.00152 -0.00153 1.90586 A38 1.87126 0.00025 0.00000 -0.00216 -0.00216 1.86910 A39 1.96614 -0.00034 0.00000 -0.00134 -0.00134 1.96480 A40 1.89859 -0.00007 0.00000 -0.00078 -0.00077 1.89782 A41 1.89445 0.00028 0.00000 0.00132 0.00131 1.89576 A42 1.90972 0.00034 0.00000 0.00302 0.00302 1.91274 A43 1.92062 -0.00011 0.00000 -0.00169 -0.00169 1.91893 A44 1.87180 -0.00009 0.00000 -0.00051 -0.00051 1.87129 A45 1.94046 0.00041 0.00000 0.00287 0.00287 1.94333 A46 1.93475 0.00028 0.00000 0.00216 0.00216 1.93691 A47 1.94877 -0.00038 0.00000 -0.00321 -0.00320 1.94556 A48 1.87840 -0.00024 0.00000 -0.00044 -0.00044 1.87796 A49 1.87959 -0.00006 0.00000 -0.00075 -0.00074 1.87885 A50 1.87889 -0.00002 0.00000 -0.00074 -0.00074 1.87815 D1 2.20666 0.00029 0.00000 0.00219 0.00219 2.20885 D2 -1.14289 0.00069 0.00000 0.06350 0.06353 -1.07936 D3 0.10301 -0.00017 0.00000 -0.00010 -0.00013 0.10288 D4 1.81431 -0.00034 0.00000 -0.02976 -0.02976 1.78455 D5 -2.30013 -0.00015 0.00000 -0.02755 -0.02755 -2.32768 D6 -0.28947 -0.00034 0.00000 -0.03123 -0.03123 -0.32070 D7 -1.27084 -0.00048 0.00000 -0.04646 -0.04645 -1.31728 D8 0.89791 -0.00029 0.00000 -0.04425 -0.04423 0.85368 D9 2.90857 -0.00048 0.00000 -0.04794 -0.04792 2.86065 D10 -2.83092 -0.00054 0.00000 -0.03844 -0.03845 -2.86937 D11 -0.66217 -0.00035 0.00000 -0.03623 -0.03624 -0.69841 D12 1.34849 -0.00054 0.00000 -0.03992 -0.03992 1.30857 D13 0.27704 -0.00020 0.00000 -0.03948 -0.03949 0.23755 D14 2.44579 -0.00001 0.00000 -0.03727 -0.03728 2.40851 D15 -1.82674 -0.00020 0.00000 -0.04095 -0.04096 -1.86770 D16 -2.40558 -0.00130 0.00000 -0.01380 -0.01380 -2.41937 D17 0.76029 -0.00149 0.00000 -0.02172 -0.02172 0.73857 D18 -2.99167 0.00018 0.00000 -0.00659 -0.00659 -2.99826 D19 0.17420 -0.00001 0.00000 -0.01451 -0.01451 0.15969 D20 -3.11014 -0.00017 0.00000 -0.00556 -0.00555 -3.11569 D21 0.02435 -0.00022 0.00000 -0.00741 -0.00740 0.01696 D22 0.00846 0.00002 0.00000 0.00198 0.00198 0.01044 D23 -3.14023 -0.00003 0.00000 0.00014 0.00013 -3.14010 D24 3.11965 0.00011 0.00000 0.00497 0.00499 3.12464 D25 -0.01193 0.00021 0.00000 0.00970 0.00971 -0.00222 D26 0.00102 -0.00006 0.00000 -0.00248 -0.00248 -0.00146 D27 -3.13056 0.00004 0.00000 0.00224 0.00224 -3.12832 D28 -0.01606 0.00014 0.00000 0.00318 0.00318 -0.01288 D29 3.13579 -0.00009 0.00000 -0.00367 -0.00366 3.13212 D30 3.13261 0.00019 0.00000 0.00502 0.00503 3.13764 D31 0.00127 -0.00004 0.00000 -0.00182 -0.00182 -0.00055 D32 -3.11246 -0.00201 0.00000 -0.03060 -0.03060 3.14013 D33 -0.02229 0.00202 0.00000 0.03280 0.03280 0.01051 D34 0.02210 -0.00205 0.00000 -0.03243 -0.03243 -0.01033 D35 3.11226 0.00197 0.00000 0.03097 0.03097 -3.13995 D36 0.01340 -0.00025 0.00000 -0.00774 -0.00775 0.00566 D37 -3.13273 -0.00018 0.00000 -0.00568 -0.00568 -3.13841 D38 -3.13884 -0.00002 0.00000 -0.00064 -0.00064 -3.13948 D39 -0.00179 0.00005 0.00000 0.00142 0.00142 -0.00036 D40 -0.00363 0.00021 0.00000 0.00724 0.00723 0.00361 D41 3.13708 -0.00000 0.00000 -0.00126 -0.00126 3.13582 D42 -3.14070 0.00014 0.00000 0.00518 0.00518 -3.13552 D43 0.00001 -0.00007 0.00000 -0.00332 -0.00332 -0.00331 D44 -0.00349 -0.00005 0.00000 -0.00211 -0.00211 -0.00560 D45 3.12784 -0.00015 0.00000 -0.00694 -0.00693 3.12091 D46 3.13898 0.00016 0.00000 0.00636 0.00635 -3.13785 D47 -0.01287 0.00006 0.00000 0.00153 0.00153 -0.01133 D48 3.07186 0.00010 0.00000 0.01702 0.01702 3.08888 D49 -1.09083 0.00026 0.00000 0.01943 0.01943 -1.07140 D50 0.94045 0.00027 0.00000 0.01912 0.01912 0.95957 D51 0.91995 -0.00012 0.00000 0.01494 0.01494 0.93489 D52 3.04044 0.00003 0.00000 0.01735 0.01735 3.05780 D53 -1.21147 0.00005 0.00000 0.01704 0.01704 -1.19442 D54 -1.13711 0.00020 0.00000 0.01911 0.01911 -1.11800 D55 0.98338 0.00036 0.00000 0.02152 0.02152 1.00491 D56 3.01466 0.00037 0.00000 0.02121 0.02121 3.03587 D57 3.08362 -0.00001 0.00000 0.01902 0.01902 3.10264 D58 -1.11086 0.00014 0.00000 0.02180 0.02180 -1.08906 D59 0.98398 0.00005 0.00000 0.02018 0.02018 1.00417 D60 0.96945 0.00006 0.00000 0.01878 0.01878 0.98823 D61 3.05816 0.00022 0.00000 0.02156 0.02156 3.07972 D62 -1.13018 0.00012 0.00000 0.01994 0.01994 -1.11024 D63 -1.08300 0.00003 0.00000 0.01860 0.01859 -1.06440 D64 1.00571 0.00019 0.00000 0.02137 0.02138 1.02709 D65 3.10056 0.00009 0.00000 0.01975 0.01976 3.12031 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.096555 0.001800 NO RMS Displacement 0.026216 0.001200 NO Predicted change in Energy=-3.532962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078507 -0.228722 -0.001206 2 8 0 0.095105 -0.294458 2.072023 3 6 0 1.197272 -0.126479 2.725578 4 6 0 1.527075 -0.928372 3.873284 5 6 0 2.718102 -0.701602 4.581713 6 6 0 3.613835 0.275878 4.200975 7 6 0 3.311217 1.063525 3.076030 8 6 0 2.147929 0.878054 2.362151 9 1 0 1.922095 1.507122 1.509136 10 1 0 4.003379 1.841139 2.766118 11 1 0 4.530757 0.437993 4.755411 12 1 0 2.909607 -1.331221 5.444048 13 6 0 0.615173 -1.976866 4.312723 14 8 0 0.794194 -2.718974 5.272689 15 1 0 -0.293108 -2.083310 3.695041 16 6 0 -0.593971 -1.552084 -0.192495 17 6 0 -2.081965 -1.464848 -0.537295 18 6 0 -2.706300 -2.836913 -0.795049 19 1 0 -3.777336 -2.754619 -1.000774 20 1 0 -2.240300 -3.323592 -1.657080 21 1 0 -2.583883 -3.501052 0.066398 22 1 0 -2.606252 -0.972029 0.288663 23 1 0 -2.199066 -0.830663 -1.418783 24 1 0 -0.053792 -2.114366 -0.957754 25 1 0 -0.474148 -2.095403 0.750793 26 35 0 0.277629 0.508416 -2.471611 27 1 0 1.149816 -0.156254 -0.004967 28 1 0 -0.491078 0.672005 0.110978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.074337 0.000000 3 C 2.949142 1.292333 0.000000 4 C 4.195180 2.386824 1.438413 0.000000 5 C 5.309823 3.653002 2.467575 1.404222 0.000000 6 C 5.514661 4.152009 2.859802 2.431495 1.379408 7 C 4.646472 3.632564 2.451059 2.790417 2.394689 8 C 3.330603 2.381815 1.430005 2.435602 2.783319 9 H 2.948407 2.626865 2.161886 3.417143 3.866887 10 H 5.229439 4.507454 3.427448 3.876607 3.378439 11 H 6.549233 5.235654 3.943473 3.415729 2.148155 12 H 6.235498 4.512966 3.431265 2.130958 1.084766 13 C 4.685510 2.849861 2.506352 1.457399 2.474058 14 O 5.876013 4.075692 3.656675 2.387824 2.872048 15 H 4.152088 2.446404 2.643913 2.163034 3.429677 16 C 1.496698 2.680390 3.708915 4.628003 5.872496 17 C 2.546181 3.594160 4.815700 5.724176 7.058855 18 C 3.897178 4.746794 5.914317 6.584628 7.930527 19 H 4.716653 5.521800 6.748299 7.431581 8.807369 20 H 4.206781 5.341908 6.422315 7.107399 8.389465 21 H 4.219127 4.634841 5.723295 6.165309 7.505733 22 H 2.800796 3.307084 4.595683 5.471362 6.844863 23 H 2.749399 4.211468 5.404324 6.472995 7.758940 24 H 2.118523 3.537483 4.368500 5.219641 6.353345 25 H 2.086966 2.305016 3.251166 3.888033 5.177749 26 Br 2.585716 4.617633 5.315977 6.624438 7.561047 27 H 1.073764 2.333538 2.731119 3.972319 4.877966 28 H 1.071597 2.263484 3.213135 4.559507 5.672134 6 7 8 9 10 6 C 0.000000 7 C 1.406224 0.000000 8 C 2.427503 1.377411 0.000000 9 H 3.409390 2.140466 1.083680 0.000000 10 H 2.158842 1.086194 2.129182 2.454244 0.000000 11 H 1.083710 2.167692 3.405762 4.299588 2.490830 12 H 2.150334 3.391697 3.867705 4.951253 4.293194 13 C 3.752242 4.247592 3.782147 4.659004 5.333768 14 O 4.250657 5.046584 4.821041 5.770301 6.113623 15 H 4.591943 4.824614 4.062626 4.751474 5.892706 16 C 6.352138 5.724959 4.466520 4.311018 6.434515 17 C 7.610747 6.966721 5.638083 5.390082 7.672907 18 C 8.636772 8.149183 6.879857 6.752922 8.921091 19 H 9.532655 9.024752 7.721033 7.546231 9.790301 20 H 9.030166 8.512842 7.284546 7.119428 9.231612 21 H 8.352942 8.040239 6.843763 6.889640 8.900534 22 H 7.453384 6.850499 5.506759 5.304872 7.598613 23 H 8.160633 7.358975 6.009288 5.569732 7.944951 24 H 6.765888 6.139518 4.982361 4.806750 6.780404 25 H 5.851353 5.451104 4.279393 4.392635 6.293341 26 Br 7.463763 6.347214 5.196144 4.421316 6.564387 27 H 4.893677 3.956268 2.769345 2.378181 4.450990 28 H 5.808210 4.837589 3.474852 2.911300 5.349466 11 12 13 14 15 11 H 0.000000 12 H 2.496491 0.000000 13 C 4.621614 2.638406 0.000000 14 O 4.918935 2.535783 1.226502 0.000000 15 H 5.545361 3.725862 1.103555 2.018729 0.000000 16 C 7.396285 6.640366 4.683957 5.758200 3.935182 17 C 8.681108 7.791670 5.573095 6.603108 4.636289 18 C 9.690595 8.528298 6.153146 7.006055 5.152895 19 H 10.599569 9.395585 6.937743 7.762505 5.885676 20 H 10.055685 8.995394 6.753218 7.589164 5.828813 21 H 9.387280 7.987848 5.530676 6.255279 4.519369 22 H 8.536797 7.558553 5.251698 6.281350 4.264855 23 H 9.220667 8.570156 6.487210 7.569751 5.599376 24 H 7.757118 7.097755 5.314541 6.316886 4.659050 25 H 6.892324 5.836130 3.726663 4.737623 2.949834 26 Br 8.385936 8.542204 7.233101 8.405776 6.713448 27 H 5.868994 5.845441 4.716239 5.877725 4.414253 28 H 6.844293 6.634698 5.088710 6.308242 4.525093 16 17 18 19 20 16 C 0.000000 17 C 1.529909 0.000000 18 C 2.544757 1.529311 0.000000 19 H 3.497602 2.180047 1.093715 0.000000 20 H 2.827305 2.175757 1.094125 1.765488 0.000000 21 H 2.797365 2.182314 1.094604 1.766451 1.766329 22 H 2.148778 1.095424 2.159220 2.492331 3.074034 23 H 2.144892 1.092211 2.161335 2.523347 2.504633 24 H 1.092510 2.170748 2.753970 3.778434 2.594630 25 H 1.095146 2.154494 2.814600 3.796526 3.228869 26 Br 3.193700 3.633598 4.786013 5.408651 4.657007 27 H 2.241495 3.527067 4.762331 5.658618 4.924875 28 H 2.247054 2.741773 4.247423 4.876191 4.706443 21 22 23 24 25 21 H 0.000000 22 H 2.538869 0.000000 23 H 3.079745 1.761010 0.000000 24 H 3.061560 3.061624 2.542173 0.000000 25 H 2.625877 2.453854 3.046633 1.759600 0.000000 26 Br 5.541261 4.257652 3.005927 3.046406 4.210573 27 H 5.013310 3.854835 3.697123 2.488107 2.639835 28 H 4.668643 2.684843 2.741424 3.016168 2.840457 26 27 28 26 Br 0.000000 27 H 2.699413 0.000000 28 H 2.699525 1.841735 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.112784 -0.089363 0.202766 2 8 0 -0.803386 0.437008 0.797828 3 6 0 -1.821481 -0.271821 0.435657 4 6 0 -3.056760 0.335056 0.017544 5 6 0 -4.155992 -0.461896 -0.340781 6 6 0 -4.090496 -1.839602 -0.320714 7 6 0 -2.887631 -2.449588 0.077406 8 6 0 -1.791479 -1.701472 0.446235 9 1 0 -0.878718 -2.188614 0.768603 10 1 0 -2.821136 -3.533421 0.103906 11 1 0 -4.945876 -2.442320 -0.602641 12 1 0 -5.064013 0.051106 -0.639183 13 6 0 -3.174550 1.787071 -0.024739 14 8 0 -4.174781 2.409988 -0.365064 15 1 0 -2.260773 2.330181 0.271702 16 6 0 1.463697 1.242051 -0.384005 17 6 0 2.364624 2.107995 0.498658 18 6 0 2.754736 3.424909 -0.173906 19 1 0 3.365460 4.044702 0.488730 20 1 0 3.334150 3.243291 -1.084073 21 1 0 1.872134 4.008549 -0.454147 22 1 0 1.841418 2.316284 1.438246 23 1 0 3.261627 1.536844 0.747856 24 1 0 1.920411 1.085736 -1.364084 25 1 0 0.514762 1.762777 -0.550475 26 35 0 3.353909 -1.323450 -0.171820 27 1 0 0.704573 -0.866753 -0.415295 28 1 0 1.289781 -0.303613 1.237700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6724019 0.2153973 0.1671524 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1097.2905416254 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.49D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.001218 0.000054 -0.003580 Ang= 0.43 deg. 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. SCF Done: E(RB3LYP) = -3152.43116881 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0017 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 -0.000182111 0.000067514 0.000909346 2 8 -0.000864448 -0.002556206 0.000247887 3 6 0.000479752 0.001612995 -0.000889629 4 6 -0.000465623 0.000605985 0.000602258 5 6 -0.000047976 0.000083390 0.000033892 6 6 0.000069142 -0.000020067 -0.000081039 7 6 -0.000024325 0.000013889 0.000169528 8 6 0.000031915 -0.000409133 -0.000438201 9 1 0.000123448 0.000069323 0.000049733 10 1 -0.000023564 -0.000017599 -0.000036970 11 1 0.000009874 -0.000026358 -0.000020279 12 1 -0.000020170 -0.000007826 -0.000018121 13 6 0.000706971 -0.000942635 -0.000731754 14 8 -0.000334595 0.000267151 0.000293907 15 1 -0.000206840 0.000272134 0.000294773 16 6 0.000032758 0.000108803 0.000728204 17 6 0.000291461 0.000137478 0.000357024 18 6 0.000035369 0.000009321 0.000119840 19 1 0.000029189 0.000006202 -0.000083046 20 1 0.000071866 0.000006929 0.000083758 21 1 -0.000045555 0.000058774 0.000058083 22 1 0.000059324 0.000135342 -0.000108089 23 1 -0.000125101 0.000013887 -0.000270300 24 1 -0.000361338 0.000347707 -0.000540059 25 1 0.000477621 -0.000421495 -0.000314015 26 35 0.000137417 -0.000100732 -0.000175219 27 1 -0.000236610 -0.000013938 0.000091025 28 1 0.000382148 0.000699166 -0.000332537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556206 RMS 0.000468946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359191 RMS 0.000248515 Search for a saddle point. Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00885 0.00044 0.00232 0.00380 0.00636 Eigenvalues --- 0.01333 0.01593 0.01655 0.01906 0.01990 Eigenvalues --- 0.02051 0.02136 0.02167 0.02207 0.02215 Eigenvalues --- 0.02289 0.02878 0.03200 0.03553 0.03603 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06687 Eigenvalues --- 0.07098 0.07929 0.08203 0.08266 0.11843 Eigenvalues --- 0.12047 0.12158 0.15129 0.15989 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16001 0.16005 Eigenvalues --- 0.16033 0.18208 0.20261 0.21900 0.21994 Eigenvalues --- 0.22000 0.22037 0.22462 0.22979 0.24442 Eigenvalues --- 0.24985 0.24997 0.29199 0.29282 0.31226 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34519 0.34571 0.34588 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36958 0.37629 Eigenvalues --- 0.37723 0.38905 0.42795 0.44012 0.47706 Eigenvalues --- 0.48910 0.70386 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 -0.59065 0.40096 -0.24057 -0.23219 -0.21419 D2 D10 D12 R7 D11 1 0.18882 0.18119 0.16319 -0.16186 0.15481 RFO step: Lambda0=1.625702356D-05 Lambda=-7.45200571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11107100 RMS(Int)= 0.00408045 Iteration 2 RMS(Cart)= 0.01012399 RMS(Int)= 0.00016519 Iteration 3 RMS(Cart)= 0.00003242 RMS(Int)= 0.00016422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91993 -0.00038 0.00000 0.06955 0.06946 3.98939 R2 2.82835 -0.00057 0.00000 -0.00828 -0.00828 2.82007 R3 4.88629 0.00015 0.00000 -0.04597 -0.04597 4.84032 R4 2.02912 -0.00024 0.00000 -0.00228 -0.00228 2.02684 R5 2.02502 0.00016 0.00000 0.00809 0.00860 2.03363 R6 2.44215 0.00006 0.00000 -0.00295 -0.00295 2.43921 R7 4.27736 -0.00001 0.00000 0.04256 0.04240 4.31977 R8 2.71821 0.00014 0.00000 0.00365 0.00365 2.72185 R9 2.70232 -0.00006 0.00000 0.00154 0.00154 2.70386 R10 2.65360 -0.00004 0.00000 -0.00000 -0.00000 2.65359 R11 2.75408 0.00014 0.00000 0.00159 0.00159 2.75568 R12 2.60670 -0.00000 0.00000 -0.00013 -0.00013 2.60657 R13 2.04991 -0.00001 0.00000 -0.00008 -0.00008 2.04983 R14 2.65738 -0.00004 0.00000 0.00044 0.00044 2.65782 R15 2.04791 -0.00001 0.00000 -0.00001 -0.00001 2.04791 R16 2.60293 0.00004 0.00000 -0.00030 -0.00031 2.60263 R17 2.05261 -0.00002 0.00000 -0.00001 -0.00001 2.05260 R18 2.04786 -0.00002 0.00000 0.00001 0.00001 2.04787 R19 2.31775 0.00002 0.00000 0.00105 0.00105 2.31880 R20 2.08542 -0.00002 0.00000 0.00006 0.00006 2.08548 R21 2.89111 -0.00032 0.00000 -0.00493 -0.00493 2.88618 R22 2.06454 0.00002 0.00000 0.00000 0.00000 2.06455 R23 2.06953 -0.00001 0.00000 0.00038 0.00038 2.06991 R24 2.88998 -0.00014 0.00000 -0.00138 -0.00138 2.88860 R25 2.07005 -0.00005 0.00000 -0.00190 -0.00190 2.06815 R26 2.06398 0.00024 0.00000 0.00422 0.00422 2.06820 R27 2.06682 -0.00001 0.00000 -0.00024 -0.00024 2.06658 R28 2.06760 -0.00004 0.00000 -0.00014 -0.00014 2.06745 R29 2.06850 0.00000 0.00000 -0.00072 -0.00072 2.06778 A1 1.67430 -0.00023 0.00000 -0.01302 -0.01300 1.66130 A2 2.86988 0.00034 0.00000 0.00042 0.00040 2.87028 A3 1.56845 0.00021 0.00000 -0.00721 -0.00719 1.56126 A4 1.73611 -0.00012 0.00000 0.01273 0.01272 1.74883 A5 2.10308 0.00007 0.00000 0.00124 0.00105 2.10413 A6 2.11503 0.00029 0.00000 -0.00159 -0.00170 2.11332 A7 1.47121 -0.00001 0.00000 0.00640 0.00640 1.47761 A8 1.47196 -0.00006 0.00000 0.01305 0.01307 1.48504 A9 2.06457 -0.00036 0.00000 0.00144 0.00115 2.06572 A10 2.10383 -0.00120 0.00000 0.01307 0.01342 2.11725 A11 2.21870 -0.00136 0.00000 -0.02778 -0.02739 2.19131 A12 2.12538 -0.00023 0.00000 -0.00186 -0.00187 2.12352 A13 2.12910 0.00018 0.00000 0.00291 0.00291 2.13202 A14 2.02859 0.00005 0.00000 -0.00110 -0.00110 2.02749 A15 2.10248 -0.00004 0.00000 0.00016 0.00016 2.10264 A16 2.09231 0.00004 0.00000 -0.00023 -0.00024 2.09207 A17 2.08837 -0.00000 0.00000 0.00011 0.00011 2.08847 A18 2.12464 0.00001 0.00000 0.00038 0.00038 2.12502 A19 2.04548 -0.00003 0.00000 -0.00067 -0.00067 2.04481 A20 2.11306 0.00002 0.00000 0.00028 0.00028 2.11334 A21 2.06914 -0.00001 0.00000 -0.00046 -0.00046 2.06869 A22 2.11089 0.00000 0.00000 0.00021 0.00021 2.11110 A23 2.10315 0.00001 0.00000 0.00024 0.00024 2.10339 A24 2.11874 0.00007 0.00000 0.00130 0.00129 2.12003 A25 2.08530 0.00000 0.00000 0.00007 0.00007 2.08538 A26 2.07910 -0.00008 0.00000 -0.00135 -0.00135 2.07776 A27 2.12271 -0.00008 0.00000 -0.00026 -0.00026 2.12245 A28 2.05928 0.00019 0.00000 0.00317 0.00317 2.06245 A29 2.10110 -0.00011 0.00000 -0.00295 -0.00295 2.09815 A30 2.18948 0.00016 0.00000 0.00559 0.00538 2.19486 A31 1.99941 -0.00004 0.00000 -0.00010 -0.00031 1.99910 A32 2.09423 -0.00011 0.00000 -0.00510 -0.00531 2.08892 A33 1.99916 -0.00055 0.00000 -0.01541 -0.01549 1.98367 A34 1.89910 0.00024 0.00000 0.00011 -0.00011 1.89899 A35 1.85398 0.00017 0.00000 0.01291 0.01297 1.86695 A36 1.93090 -0.00001 0.00000 -0.00966 -0.00977 1.92113 A37 1.90586 0.00027 0.00000 0.01573 0.01583 1.92168 A38 1.86910 -0.00010 0.00000 -0.00199 -0.00196 1.86714 A39 1.96480 -0.00027 0.00000 -0.00343 -0.00342 1.96138 A40 1.89782 0.00012 0.00000 0.00111 0.00111 1.89893 A41 1.89576 0.00010 0.00000 0.00283 0.00283 1.89859 A42 1.91274 0.00005 0.00000 0.00125 0.00125 1.91399 A43 1.91893 0.00007 0.00000 0.00037 0.00037 1.91930 A44 1.87129 -0.00006 0.00000 -0.00208 -0.00208 1.86922 A45 1.94333 0.00003 0.00000 0.00202 0.00202 1.94535 A46 1.93691 -0.00005 0.00000 0.00032 0.00031 1.93722 A47 1.94556 -0.00006 0.00000 -0.00389 -0.00389 1.94167 A48 1.87796 0.00002 0.00000 0.00052 0.00052 1.87848 A49 1.87885 0.00003 0.00000 0.00111 0.00111 1.87996 A50 1.87815 0.00004 0.00000 0.00003 0.00002 1.87817 D1 2.20885 0.00046 0.00000 0.08388 0.08396 2.29281 D2 -1.07936 0.00010 0.00000 0.08718 0.08718 -0.99218 D3 0.10288 0.00038 0.00000 0.08426 0.08435 0.18723 D4 1.78455 -0.00010 0.00000 -0.13301 -0.13305 1.65150 D5 -2.32768 -0.00032 0.00000 -0.15683 -0.15685 -2.48452 D6 -0.32070 -0.00023 0.00000 -0.15248 -0.15249 -0.47319 D7 -1.31728 -0.00005 0.00000 -0.13388 -0.13389 -1.45117 D8 0.85368 -0.00027 0.00000 -0.15769 -0.15768 0.69599 D9 2.86065 -0.00018 0.00000 -0.15335 -0.15333 2.70733 D10 -2.86937 0.00002 0.00000 -0.14903 -0.14905 -3.01841 D11 -0.69841 -0.00021 0.00000 -0.17285 -0.17285 -0.87125 D12 1.30857 -0.00012 0.00000 -0.16850 -0.16849 1.14008 D13 0.23755 -0.00015 0.00000 -0.11107 -0.11106 0.12648 D14 2.40851 -0.00037 0.00000 -0.13488 -0.13486 2.27365 D15 -1.86770 -0.00028 0.00000 -0.13053 -0.13050 -1.99820 D16 -2.41937 -0.00082 0.00000 -0.04755 -0.04841 -2.46778 D17 0.73857 -0.00078 0.00000 -0.04381 -0.04466 0.69391 D18 -2.99826 -0.00041 0.00000 -0.05145 -0.05059 -3.04885 D19 0.15969 -0.00038 0.00000 -0.04771 -0.04685 0.11284 D20 -3.11569 0.00002 0.00000 0.00139 0.00139 -3.11430 D21 0.01696 0.00004 0.00000 0.00704 0.00704 0.02399 D22 0.01044 -0.00002 0.00000 -0.00211 -0.00211 0.00833 D23 -3.14010 0.00000 0.00000 0.00354 0.00354 -3.13655 D24 3.12464 -0.00002 0.00000 -0.00267 -0.00267 3.12196 D25 -0.00222 -0.00001 0.00000 0.00024 0.00024 -0.00198 D26 -0.00146 0.00002 0.00000 0.00089 0.00089 -0.00057 D27 -3.12832 0.00003 0.00000 0.00380 0.00380 -3.12452 D28 -0.01288 -0.00002 0.00000 0.00028 0.00028 -0.01260 D29 3.13212 0.00002 0.00000 0.00237 0.00237 3.13450 D30 3.13764 -0.00004 0.00000 -0.00535 -0.00535 3.13228 D31 -0.00055 -0.00000 0.00000 -0.00326 -0.00326 -0.00381 D32 3.14013 0.00047 0.00000 0.02752 0.02752 -3.11554 D33 0.01051 -0.00044 0.00000 -0.01104 -0.01103 -0.00053 D34 -0.01033 0.00049 0.00000 0.03312 0.03312 0.02279 D35 -3.13995 -0.00042 0.00000 -0.00543 -0.00543 3.13780 D36 0.00566 0.00005 0.00000 0.00278 0.00278 0.00844 D37 -3.13841 0.00004 0.00000 0.00200 0.00200 -3.13641 D38 -3.13948 0.00001 0.00000 0.00061 0.00061 -3.13887 D39 -0.00036 -0.00000 0.00000 -0.00017 -0.00017 -0.00053 D40 0.00361 -0.00004 0.00000 -0.00403 -0.00403 -0.00042 D41 3.13582 -0.00001 0.00000 -0.00104 -0.00104 3.13478 D42 -3.13552 -0.00003 0.00000 -0.00325 -0.00325 -3.13878 D43 -0.00331 0.00000 0.00000 -0.00027 -0.00027 -0.00357 D44 -0.00560 0.00001 0.00000 0.00219 0.00219 -0.00341 D45 3.12091 0.00001 0.00000 -0.00073 -0.00073 3.12018 D46 -3.13785 -0.00002 0.00000 -0.00079 -0.00079 -3.13864 D47 -0.01133 -0.00003 0.00000 -0.00372 -0.00371 -0.01505 D48 3.08888 0.00008 0.00000 0.08516 0.08522 -3.10908 D49 -1.07140 0.00006 0.00000 0.08528 0.08534 -0.98606 D50 0.95957 0.00010 0.00000 0.08497 0.08503 1.04459 D51 0.93489 0.00018 0.00000 0.10430 0.10424 1.03912 D52 3.05780 0.00016 0.00000 0.10442 0.10435 -3.12104 D53 -1.19442 0.00020 0.00000 0.10410 0.10404 -1.09038 D54 -1.11800 0.00014 0.00000 0.10287 0.10288 -1.01512 D55 1.00491 0.00012 0.00000 0.10299 0.10300 1.10790 D56 3.03587 0.00016 0.00000 0.10268 0.10268 3.13856 D57 3.10264 0.00006 0.00000 0.05835 0.05835 -3.12220 D58 -1.08906 0.00007 0.00000 0.06057 0.06057 -1.02849 D59 1.00417 0.00005 0.00000 0.05821 0.05822 1.06238 D60 0.98823 0.00005 0.00000 0.05835 0.05834 1.04657 D61 3.07972 0.00006 0.00000 0.06057 0.06057 3.14029 D62 -1.11024 0.00004 0.00000 0.05821 0.05821 -1.05203 D63 -1.06440 0.00005 0.00000 0.05991 0.05991 -1.00450 D64 1.02709 0.00007 0.00000 0.06213 0.06213 1.08922 D65 3.12031 0.00005 0.00000 0.05977 0.05977 -3.10310 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.452179 0.001800 NO RMS Displacement 0.111205 0.001200 NO Predicted change in Energy=-5.212759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144256 -0.265632 -0.103582 2 8 0 0.134304 -0.392946 2.003645 3 6 0 1.203472 -0.176772 2.693750 4 6 0 1.520451 -0.957808 3.861694 5 6 0 2.673841 -0.679719 4.612822 6 6 0 3.545148 0.329159 4.258470 7 6 0 3.253516 1.098766 3.117953 8 6 0 2.127721 0.863345 2.360338 9 1 0 1.912397 1.481624 1.496777 10 1 0 3.925712 1.901333 2.828393 11 1 0 4.434151 0.529523 4.844942 12 1 0 2.856960 -1.296967 5.485805 13 6 0 0.636697 -2.042971 4.271417 14 8 0 0.787709 -2.757061 5.257794 15 1 0 -0.245503 -2.184976 3.623758 16 6 0 -0.549868 -1.568727 -0.320706 17 6 0 -2.062269 -1.437058 -0.487900 18 6 0 -2.748558 -2.791664 -0.662882 19 1 0 -3.827525 -2.678702 -0.800746 20 1 0 -2.356328 -3.319779 -1.537064 21 1 0 -2.589706 -3.432384 0.209797 22 1 0 -2.471185 -0.927752 0.390248 23 1 0 -2.266896 -0.799783 -1.353819 24 1 0 -0.116815 -2.056673 -1.197037 25 1 0 -0.320267 -2.201135 0.543661 26 35 0 0.386772 0.528399 -2.526681 27 1 0 1.215449 -0.214810 -0.085211 28 1 0 -0.413144 0.643472 0.041101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.111093 0.000000 3 C 2.992474 1.290773 0.000000 4 C 4.253990 2.385962 1.440343 0.000000 5 C 5.367936 3.652299 2.469369 1.404221 0.000000 6 C 5.563034 4.152051 2.861428 2.431690 1.379340 7 C 4.680531 3.632681 2.451455 2.790370 2.394508 8 C 3.358516 2.383109 1.430820 2.437098 2.784418 9 H 2.956413 2.632972 2.164624 3.420130 3.867938 10 H 5.252773 4.507627 3.427425 3.876556 3.378343 11 H 6.597224 5.235704 3.945095 3.415930 2.148218 12 H 6.297910 4.511712 3.432847 2.130499 1.084724 13 C 4.747847 2.849170 2.508578 1.458242 2.474867 14 O 5.946898 4.074980 3.661294 2.392345 2.879032 15 H 4.210565 2.445484 2.645246 2.163596 3.430250 16 C 1.492316 2.693169 3.754821 4.706581 5.960061 17 C 2.527586 3.481796 4.730357 5.655486 7.001547 18 C 3.880982 4.601641 5.807165 6.485310 7.854665 19 H 4.699360 5.365201 6.616802 7.300730 8.693124 20 H 4.199476 5.225536 6.360067 7.053716 8.372193 21 H 4.195363 4.458285 5.581866 6.029367 7.393830 22 H 2.742772 3.110891 4.401499 5.290084 6.660551 23 H 2.768043 4.147751 5.367905 6.447522 7.747651 24 H 2.114622 3.615994 4.518341 5.429447 6.590768 25 H 2.093054 2.368065 3.323056 3.992924 5.276121 26 Br 2.561388 4.629953 5.330774 6.656228 7.593598 27 H 1.072556 2.358797 2.779247 4.027795 4.941109 28 H 1.076150 2.285922 3.212910 4.571632 5.672825 6 7 8 9 10 6 C 0.000000 7 C 1.406458 0.000000 8 C 2.428448 1.377250 0.000000 9 H 3.408959 2.138549 1.083684 0.000000 10 H 2.159093 1.086189 2.128207 2.450060 0.000000 11 H 1.083707 2.168047 3.406510 4.298366 2.491354 12 H 2.150404 3.391684 3.868757 4.952284 4.293390 13 C 3.753166 4.248380 3.784448 4.663562 5.334554 14 O 4.257566 5.052378 4.826824 5.777251 6.119615 15 H 4.592687 4.825136 4.064565 4.756526 5.893179 16 C 6.429617 5.779760 4.502494 4.320953 6.479888 17 C 7.555838 6.905806 5.564201 5.315602 7.615679 18 C 8.577294 8.090429 6.802723 6.682037 8.874632 19 H 9.433939 8.931215 7.616003 7.452089 9.708762 20 H 9.040486 8.524264 7.266015 7.104905 9.261817 21 H 8.256961 7.945561 6.732922 6.787690 8.817951 22 H 7.262178 6.657278 5.314059 5.123016 7.407332 23 H 8.157951 7.353651 5.989459 5.549523 7.945774 24 H 6.990331 6.319420 5.120485 4.888137 6.943481 25 H 5.928206 5.503476 4.322499 4.410888 6.330764 26 Br 7.486876 6.356527 5.198658 4.407310 6.563982 27 H 4.958928 4.017395 2.824070 2.422047 4.506958 28 H 5.792501 4.808192 3.447202 2.868734 5.308190 11 12 13 14 15 11 H 0.000000 12 H 2.496859 0.000000 13 C 4.622479 2.638338 0.000000 14 O 4.926319 2.542767 1.227057 0.000000 15 H 5.546076 3.725729 1.103587 2.016155 0.000000 16 C 7.478436 6.737648 4.766596 5.858405 4.003898 17 C 8.631924 7.739741 5.504784 6.548113 4.556945 18 C 9.641458 8.453538 6.030572 6.896432 5.000863 19 H 10.508177 9.279669 6.786772 7.616589 5.714095 20 H 10.082546 8.977240 6.657844 7.508110 5.690119 21 H 9.301389 7.877972 5.370000 6.111077 4.325095 22 H 8.345754 7.381744 5.095696 6.136755 4.121876 23 H 9.224734 8.560465 6.451329 7.541550 5.548068 24 H 7.994074 7.353970 5.520141 6.555421 4.824219 25 H 6.968644 5.944500 3.851877 4.874393 3.081046 26 Br 8.409643 8.581009 7.272450 8.458903 6.752042 27 H 5.934684 5.907778 4.759972 5.932428 4.446615 28 H 6.825404 6.641061 5.120031 6.341889 4.567675 16 17 18 19 20 16 C 0.000000 17 C 1.527301 0.000000 18 C 2.539074 1.528583 0.000000 19 H 3.493640 2.180752 1.093589 0.000000 20 H 2.794461 2.175282 1.094050 1.765663 0.000000 21 H 2.813467 2.178600 1.094224 1.766757 1.765976 22 H 2.146571 1.094418 2.158747 2.514747 3.074007 23 H 2.146342 1.094444 2.162633 2.504354 2.528232 24 H 1.092512 2.161385 2.784170 3.783297 2.593544 25 H 1.095348 2.163909 2.775080 3.786339 3.118706 26 Br 3.184581 3.743988 4.932226 5.569977 4.828292 27 H 2.237162 3.521290 4.763111 5.658122 4.950384 28 H 2.245757 2.707039 4.213064 4.837721 4.687636 21 22 23 24 25 21 H 0.000000 22 H 2.513920 0.000000 23 H 3.078911 1.760647 0.000000 24 H 3.160214 3.055650 2.495436 0.000000 25 H 2.603420 2.504294 3.058363 1.758492 0.000000 26 Br 5.659995 4.335524 3.190866 2.950279 4.168604 27 H 4.991896 3.784920 3.752105 2.530523 2.588318 28 H 4.623688 2.612696 2.732249 2.985227 2.890153 26 27 28 26 Br 0.000000 27 H 2.683252 0.000000 28 H 2.691953 1.845242 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.173522 -0.081530 0.138678 2 8 0 -0.787005 0.466760 0.697626 3 6 0 -1.801701 -0.272138 0.396769 4 6 0 -3.060880 0.299872 -0.005551 5 6 0 -4.158241 -0.526803 -0.295797 6 6 0 -4.070984 -1.901429 -0.222534 7 6 0 -2.847395 -2.477140 0.164134 8 6 0 -1.750840 -1.700383 0.465854 9 1 0 -0.823660 -2.164644 0.780766 10 1 0 -2.763206 -3.557861 0.233134 11 1 0 -4.924850 -2.527334 -0.454000 12 1 0 -5.082297 -0.038995 -0.586987 13 6 0 -3.200794 1.747698 -0.108967 14 8 0 -4.225704 2.348966 -0.415081 15 1 0 -2.288188 2.315428 0.141508 16 6 0 1.528873 1.251021 -0.431445 17 6 0 2.247475 2.168167 0.556028 18 6 0 2.556919 3.539959 -0.043136 19 1 0 3.088277 4.177120 0.669339 20 1 0 3.183636 3.445847 -0.934940 21 1 0 1.640224 4.060668 -0.336152 22 1 0 1.621742 2.287642 1.445935 23 1 0 3.174385 1.682893 0.877203 24 1 0 2.145728 1.100520 -1.320502 25 1 0 0.594636 1.715358 -0.765181 26 35 0 3.393087 -1.318871 -0.182612 27 1 0 0.768407 -0.852171 -0.487717 28 1 0 1.313081 -0.293548 1.184464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6612183 0.2152650 0.1661845 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.1790000287 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.45D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999965 0.001703 0.000650 -0.008215 Ang= 0.96 deg. 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. SCF Done: E(RB3LYP) = -3152.43142997 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0017 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 -0.000120050 0.004825293 -0.001235400 2 8 -0.000416428 -0.002579674 -0.000054943 3 6 -0.000935134 0.000898973 -0.000862288 4 6 0.000333375 -0.000963138 0.000079706 5 6 -0.000145667 -0.000210816 -0.000200911 6 6 0.000044243 0.000206763 0.000115470 7 6 0.000094069 -0.000177153 -0.000030606 8 6 0.000221172 -0.000148423 -0.000060817 9 1 -0.000121968 -0.000225046 -0.000127483 10 1 0.000057883 0.000040125 0.000034225 11 1 -0.000005091 0.000034251 0.000018690 12 1 0.000052154 -0.000021508 0.000092640 13 6 -0.002218866 0.002179519 0.001500451 14 8 0.001369535 -0.000206654 -0.000681979 15 1 0.000694548 -0.000363717 -0.000885645 16 6 -0.000398886 -0.000425743 -0.000271834 17 6 -0.000671536 -0.000631186 0.000150873 18 6 -0.000498094 0.000032930 -0.000101518 19 1 -0.000072727 -0.000074912 0.000047574 20 1 -0.000083777 -0.000117372 -0.000185308 21 1 0.000002644 -0.000068522 -0.000034116 22 1 -0.000112426 0.000014514 0.000205095 23 1 0.000496341 -0.000340807 0.000419919 24 1 0.000371626 0.000015712 0.000255844 25 1 -0.000460498 0.000553284 0.000294293 26 35 -0.000565108 -0.000162446 0.000466321 27 1 0.000723962 0.000053296 0.001065618 28 1 0.002364704 -0.002137541 -0.000013871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004825293 RMS 0.000890588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880314 RMS 0.000549247 Search for a saddle point. Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00903 0.00155 0.00200 0.00382 0.00637 Eigenvalues --- 0.01333 0.01593 0.01655 0.01899 0.01991 Eigenvalues --- 0.02051 0.02136 0.02168 0.02207 0.02215 Eigenvalues --- 0.02289 0.02873 0.03204 0.03554 0.03605 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06733 Eigenvalues --- 0.07105 0.07946 0.08205 0.08268 0.11862 Eigenvalues --- 0.12049 0.12158 0.14987 0.15990 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16034 0.18207 0.20281 0.21907 0.21997 Eigenvalues --- 0.22004 0.22055 0.22462 0.22982 0.24441 Eigenvalues --- 0.24983 0.24997 0.29202 0.29284 0.31234 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34511 0.34571 0.34591 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36961 0.37629 Eigenvalues --- 0.37728 0.38905 0.42796 0.44012 0.47707 Eigenvalues --- 0.48910 0.70389 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D10 1 -0.59286 0.40377 -0.22145 -0.21340 0.20118 D13 D12 D11 D2 R7 1 -0.19663 0.18440 0.17636 0.17499 -0.16405 RFO step: Lambda0=3.767395501D-05 Lambda=-4.24332730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06122933 RMS(Int)= 0.00077802 Iteration 2 RMS(Cart)= 0.00233865 RMS(Int)= 0.00018367 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00018367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98939 -0.00083 0.00000 -0.04357 -0.04360 3.94579 R2 2.82007 0.00146 0.00000 0.00440 0.00440 2.82446 R3 4.84032 -0.00055 0.00000 0.02865 0.02865 4.86898 R4 2.02684 0.00074 0.00000 0.00156 0.00156 2.02840 R5 2.03363 -0.00288 0.00000 -0.00442 -0.00382 2.02981 R6 2.43921 -0.00083 0.00000 0.00073 0.00073 2.43994 R7 4.31977 -0.00020 0.00000 0.00431 0.00405 4.32382 R8 2.72185 -0.00024 0.00000 -0.00169 -0.00169 2.72017 R9 2.70386 -0.00008 0.00000 -0.00150 -0.00150 2.70236 R10 2.65359 -0.00006 0.00000 -0.00033 -0.00033 2.65326 R11 2.75568 -0.00112 0.00000 -0.00257 -0.00257 2.75310 R12 2.60657 0.00008 0.00000 0.00023 0.00023 2.60681 R13 2.04983 0.00010 0.00000 0.00021 0.00021 2.05005 R14 2.65782 -0.00006 0.00000 -0.00057 -0.00057 2.65725 R15 2.04791 0.00001 0.00000 -0.00000 -0.00000 2.04791 R16 2.60263 0.00013 0.00000 0.00062 0.00062 2.60324 R17 2.05260 0.00006 0.00000 0.00005 0.00005 2.05265 R18 2.04787 -0.00000 0.00000 -0.00016 -0.00016 2.04771 R19 2.31880 -0.00026 0.00000 -0.00077 -0.00077 2.31803 R20 2.08548 0.00001 0.00000 -0.00015 -0.00015 2.08533 R21 2.88618 0.00077 0.00000 0.00245 0.00245 2.88863 R22 2.06455 -0.00006 0.00000 -0.00014 -0.00014 2.06441 R23 2.06991 -0.00018 0.00000 -0.00066 -0.00066 2.06925 R24 2.88860 0.00053 0.00000 0.00166 0.00166 2.89026 R25 2.06815 0.00021 0.00000 0.00088 0.00088 2.06903 R26 2.06820 -0.00062 0.00000 -0.00193 -0.00193 2.06627 R27 2.06658 0.00006 0.00000 0.00018 0.00018 2.06677 R28 2.06745 0.00018 0.00000 0.00042 0.00042 2.06788 R29 2.06778 0.00001 0.00000 0.00019 0.00019 2.06798 A1 1.66130 -0.00172 0.00000 -0.00430 -0.00437 1.65692 A2 2.87028 0.00134 0.00000 0.00869 0.00860 2.87888 A3 1.56126 0.00021 0.00000 -0.00233 -0.00215 1.55912 A4 1.74883 0.00036 0.00000 -0.00276 -0.00285 1.74598 A5 2.10413 0.00019 0.00000 0.00281 0.00274 2.10687 A6 2.11332 0.00044 0.00000 -0.00118 -0.00119 2.11213 A7 1.47761 0.00045 0.00000 -0.00504 -0.00486 1.47276 A8 1.48504 -0.00030 0.00000 -0.00956 -0.00963 1.47541 A9 2.06572 -0.00064 0.00000 -0.00157 -0.00166 2.06406 A10 2.11725 -0.00131 0.00000 0.00214 0.00249 2.11974 A11 2.19131 -0.00158 0.00000 -0.04132 -0.04090 2.15041 A12 2.12352 0.00052 0.00000 0.00064 0.00064 2.12416 A13 2.13202 -0.00033 0.00000 -0.00085 -0.00086 2.13116 A14 2.02749 -0.00018 0.00000 0.00030 0.00030 2.02778 A15 2.10264 0.00019 0.00000 0.00032 0.00032 2.10296 A16 2.09207 -0.00015 0.00000 -0.00009 -0.00009 2.09198 A17 2.08847 -0.00004 0.00000 -0.00024 -0.00024 2.08823 A18 2.12502 0.00000 0.00000 -0.00014 -0.00015 2.12487 A19 2.04481 0.00005 0.00000 0.00025 0.00025 2.04506 A20 2.11334 -0.00005 0.00000 -0.00010 -0.00010 2.11325 A21 2.06869 -0.00012 0.00000 -0.00039 -0.00040 2.06829 A22 2.11110 0.00007 0.00000 0.00025 0.00025 2.11135 A23 2.10339 0.00005 0.00000 0.00015 0.00015 2.10354 A24 2.12003 -0.00003 0.00000 -0.00000 -0.00001 2.12003 A25 2.08538 -0.00004 0.00000 -0.00012 -0.00012 2.08525 A26 2.07776 0.00007 0.00000 0.00012 0.00012 2.07787 A27 2.12245 0.00014 0.00000 -0.00009 -0.00009 2.12236 A28 2.06245 -0.00031 0.00000 -0.00071 -0.00071 2.06174 A29 2.09815 0.00018 0.00000 0.00085 0.00085 2.09900 A30 2.19486 -0.00104 0.00000 -0.00554 -0.00572 2.18914 A31 1.99910 0.00008 0.00000 -0.00027 -0.00045 1.99865 A32 2.08892 0.00101 0.00000 0.00661 0.00644 2.09536 A33 1.98367 0.00131 0.00000 0.00642 0.00641 1.99008 A34 1.89899 -0.00061 0.00000 -0.00152 -0.00155 1.89744 A35 1.86695 -0.00043 0.00000 -0.00486 -0.00485 1.86210 A36 1.92113 -0.00002 0.00000 0.00404 0.00403 1.92516 A37 1.92168 -0.00065 0.00000 -0.00632 -0.00630 1.91538 A38 1.86714 0.00034 0.00000 0.00179 0.00180 1.86894 A39 1.96138 0.00117 0.00000 0.00466 0.00466 1.96604 A40 1.89893 -0.00031 0.00000 0.00028 0.00027 1.89920 A41 1.89859 -0.00059 0.00000 -0.00479 -0.00479 1.89381 A42 1.91399 -0.00032 0.00000 0.00009 0.00008 1.91407 A43 1.91930 -0.00024 0.00000 -0.00092 -0.00091 1.91839 A44 1.86922 0.00025 0.00000 0.00047 0.00047 1.86969 A45 1.94535 0.00006 0.00000 0.00030 0.00030 1.94565 A46 1.93722 0.00013 0.00000 0.00044 0.00044 1.93766 A47 1.94167 0.00005 0.00000 0.00062 0.00062 1.94229 A48 1.87848 -0.00011 0.00000 -0.00059 -0.00059 1.87788 A49 1.87996 -0.00008 0.00000 -0.00064 -0.00064 1.87931 A50 1.87817 -0.00007 0.00000 -0.00021 -0.00021 1.87795 D1 2.29281 0.00050 0.00000 0.09164 0.09158 2.38439 D2 -0.99218 -0.00027 0.00000 0.13151 0.13167 -0.86051 D3 0.18723 0.00036 0.00000 0.08923 0.08921 0.27644 D4 1.65150 -0.00001 0.00000 0.00587 0.00573 1.65723 D5 -2.48452 0.00041 0.00000 0.01440 0.01425 -2.47027 D6 -0.47319 0.00028 0.00000 0.01321 0.01307 -0.46012 D7 -1.45117 0.00001 0.00000 -0.00612 -0.00599 -1.45716 D8 0.69599 0.00043 0.00000 0.00241 0.00253 0.69852 D9 2.70733 0.00031 0.00000 0.00122 0.00135 2.70868 D10 -3.01841 -0.00076 0.00000 0.00093 0.00093 -3.01749 D11 -0.87125 -0.00034 0.00000 0.00945 0.00945 -0.86181 D12 1.14008 -0.00047 0.00000 0.00826 0.00827 1.14835 D13 0.12648 -0.00004 0.00000 -0.01930 -0.01929 0.10720 D14 2.27365 0.00038 0.00000 -0.01078 -0.01077 2.26288 D15 -1.99820 0.00025 0.00000 -0.01196 -0.01195 -2.01015 D16 -2.46778 -0.00116 0.00000 -0.03602 -0.03699 -2.50477 D17 0.69391 -0.00126 0.00000 -0.04158 -0.04255 0.65136 D18 -3.04885 0.00020 0.00000 -0.03527 -0.03430 -3.08314 D19 0.11284 0.00010 0.00000 -0.04083 -0.03986 0.07298 D20 -3.11430 -0.00007 0.00000 -0.00171 -0.00171 -3.11602 D21 0.02399 -0.00012 0.00000 -0.00437 -0.00437 0.01962 D22 0.00833 0.00002 0.00000 0.00352 0.00352 0.01186 D23 -3.13655 -0.00003 0.00000 0.00086 0.00086 -3.13569 D24 3.12196 0.00007 0.00000 0.00263 0.00262 3.12459 D25 -0.00198 -0.00001 0.00000 -0.00085 -0.00085 -0.00283 D26 -0.00057 -0.00003 0.00000 -0.00265 -0.00265 -0.00323 D27 -3.12452 -0.00011 0.00000 -0.00613 -0.00613 -3.13065 D28 -0.01260 0.00003 0.00000 -0.00055 -0.00055 -0.01315 D29 3.13450 -0.00003 0.00000 -0.00250 -0.00250 3.13200 D30 3.13228 0.00009 0.00000 0.00210 0.00210 3.13439 D31 -0.00381 0.00002 0.00000 0.00016 0.00016 -0.00365 D32 -3.11554 -0.00113 0.00000 -0.01847 -0.01847 -3.13401 D33 -0.00053 0.00106 0.00000 0.01707 0.01707 0.01655 D34 0.02279 -0.00118 0.00000 -0.02111 -0.02111 0.00168 D35 3.13780 0.00100 0.00000 0.01444 0.01444 -3.13095 D36 0.00844 -0.00008 0.00000 -0.00340 -0.00340 0.00504 D37 -3.13641 -0.00004 0.00000 -0.00105 -0.00105 -3.13746 D38 -3.13887 -0.00002 0.00000 -0.00138 -0.00138 -3.14025 D39 -0.00053 0.00003 0.00000 0.00097 0.00097 0.00044 D40 -0.00042 0.00008 0.00000 0.00431 0.00431 0.00389 D41 3.13478 0.00005 0.00000 0.00230 0.00230 3.13708 D42 -3.13878 0.00003 0.00000 0.00197 0.00197 -3.13680 D43 -0.00357 0.00001 0.00000 -0.00004 -0.00004 -0.00362 D44 -0.00341 -0.00002 0.00000 -0.00123 -0.00123 -0.00464 D45 3.12018 0.00006 0.00000 0.00230 0.00230 3.12248 D46 -3.13864 0.00001 0.00000 0.00078 0.00078 -3.13786 D47 -0.01505 0.00009 0.00000 0.00431 0.00431 -0.01074 D48 -3.10908 -0.00003 0.00000 -0.01508 -0.01508 -3.12416 D49 -0.98606 0.00011 0.00000 -0.01173 -0.01172 -0.99778 D50 1.04459 -0.00008 0.00000 -0.01365 -0.01363 1.03096 D51 1.03912 -0.00015 0.00000 -0.02069 -0.02070 1.01842 D52 -3.12104 -0.00000 0.00000 -0.01734 -0.01735 -3.13839 D53 -1.09038 -0.00020 0.00000 -0.01926 -0.01926 -1.10965 D54 -1.01512 -0.00016 0.00000 -0.02151 -0.02151 -1.03663 D55 1.10790 -0.00001 0.00000 -0.01816 -0.01816 1.08975 D56 3.13856 -0.00021 0.00000 -0.02007 -0.02007 3.11849 D57 -3.12220 0.00005 0.00000 0.00617 0.00617 -3.11603 D58 -1.02849 0.00004 0.00000 0.00592 0.00592 -1.02256 D59 1.06238 0.00007 0.00000 0.00636 0.00636 1.06874 D60 1.04657 -0.00011 0.00000 0.00265 0.00265 1.04922 D61 3.14029 -0.00013 0.00000 0.00240 0.00240 -3.14050 D62 -1.05203 -0.00009 0.00000 0.00284 0.00284 -1.04919 D63 -1.00450 -0.00008 0.00000 0.00257 0.00257 -1.00193 D64 1.08922 -0.00010 0.00000 0.00232 0.00232 1.09154 D65 -3.10310 -0.00007 0.00000 0.00276 0.00276 -3.10034 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.194358 0.001800 NO RMS Displacement 0.060459 0.001200 NO Predicted change in Energy=-2.031785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174564 -0.315840 -0.088889 2 8 0 0.166322 -0.480143 1.992641 3 6 0 1.218217 -0.216498 2.693426 4 6 0 1.549569 -0.970936 3.873700 5 6 0 2.683341 -0.642693 4.634066 6 6 0 3.522332 0.392278 4.276510 7 6 0 3.218675 1.133602 3.120867 8 6 0 2.109905 0.848871 2.354526 9 1 0 1.884692 1.444117 1.477512 10 1 0 3.866263 1.954682 2.827066 11 1 0 4.396295 0.632373 4.870615 12 1 0 2.877230 -1.240917 5.518039 13 6 0 0.699697 -2.079115 4.288618 14 8 0 0.880792 -2.782796 5.276902 15 1 0 -0.161008 -2.269516 3.624790 16 6 0 -0.565788 -1.593209 -0.321621 17 6 0 -2.074998 -1.416362 -0.487793 18 6 0 -2.803714 -2.744253 -0.699751 19 1 0 -3.877578 -2.593467 -0.841981 20 1 0 -2.422732 -3.264276 -1.583981 21 1 0 -2.672517 -3.410754 0.158219 22 1 0 -2.471955 -0.916021 0.401508 23 1 0 -2.255169 -0.752784 -1.337958 24 1 0 -0.143281 -2.088393 -1.198946 25 1 0 -0.361464 -2.236680 0.540484 26 35 0 0.455659 0.489645 -2.520101 27 1 0 1.247669 -0.299598 -0.070781 28 1 0 -0.350527 0.610987 0.049049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.088020 0.000000 3 C 2.973273 1.291159 0.000000 4 C 4.245221 2.385925 1.439451 0.000000 5 C 5.357901 3.652251 2.468667 1.404044 0.000000 6 C 5.546682 4.152105 2.861067 2.431543 1.379462 7 C 4.655107 3.632344 2.450981 2.789579 2.394071 8 C 3.327518 2.382175 1.430025 2.435891 2.783863 9 H 2.911288 2.630766 2.163395 3.418554 3.867357 10 H 5.223668 4.507128 3.426957 3.875791 3.378004 11 H 6.581702 5.235752 3.944732 3.415888 2.148478 12 H 6.292679 4.511788 3.432229 2.130592 1.084838 13 C 4.748417 2.848282 2.506559 1.456880 2.473356 14 O 5.947801 4.074193 3.657060 2.387273 2.870969 15 H 4.209616 2.443954 2.642836 2.162022 3.428632 16 C 1.494642 2.670338 3.764108 4.739481 6.001596 17 C 2.535903 3.471681 4.733402 5.688454 7.033761 18 C 3.891077 4.603941 5.837732 6.558367 7.935612 19 H 4.708990 5.371623 6.642003 7.370494 8.765744 20 H 4.204108 5.219848 6.390749 7.129156 8.462198 21 H 4.212531 4.473543 5.636342 6.130540 7.508701 22 H 2.757674 3.111622 4.399953 5.313359 6.675802 23 H 2.766712 4.126844 5.348277 6.456393 7.750231 24 H 2.115466 3.587275 4.528601 5.463167 6.641075 25 H 2.091187 2.339388 3.348386 4.045304 5.345003 26 Br 2.576551 4.624829 5.316107 6.649108 7.578052 27 H 1.073381 2.336582 2.765613 4.012577 4.930969 28 H 1.074130 2.288066 3.184089 4.554207 5.639012 6 7 8 9 10 6 C 0.000000 7 C 1.406157 0.000000 8 C 2.428465 1.377577 0.000000 9 H 3.409195 2.139286 1.083602 0.000000 10 H 2.158768 1.086215 2.128592 2.451244 0.000000 11 H 1.083706 2.167865 3.406633 4.298863 2.491089 12 H 2.150553 3.391365 3.868309 4.951807 4.293178 13 C 3.751693 4.246227 3.781864 4.660439 5.332428 14 O 4.249660 5.045032 4.820788 5.771479 6.112154 15 H 4.590956 4.822593 4.061398 4.752553 5.890596 16 C 6.465113 5.797273 4.503870 4.297334 6.491905 17 C 7.569667 6.895485 5.542876 5.265350 7.592813 18 C 8.638278 8.118130 6.810492 6.653125 8.888589 19 H 9.480099 8.941588 7.610341 7.408501 9.701270 20 H 9.113700 8.561682 7.278366 7.077825 9.286890 21 H 8.354611 8.008407 6.770504 6.788111 8.869402 22 H 7.256635 6.631676 5.284180 5.070346 7.368668 23 H 8.137133 7.307704 5.937475 5.467330 7.883510 24 H 7.040672 6.351754 5.131426 4.873882 6.973641 25 H 5.996097 5.552888 4.349602 4.412653 6.377276 26 Br 7.457069 6.314226 5.160190 4.351329 6.509282 27 H 4.954969 4.015662 2.818607 2.417344 4.509582 28 H 5.737446 4.737974 3.380169 2.780435 5.225344 11 12 13 14 15 11 H 0.000000 12 H 2.497185 0.000000 13 C 4.621226 2.637367 0.000000 14 O 4.918049 2.534029 1.226649 0.000000 15 H 5.544551 3.724687 1.103509 2.019474 0.000000 16 C 7.518962 6.788233 4.805398 5.903488 4.024351 17 C 8.647976 7.786229 5.563476 6.620841 4.615687 18 C 9.709310 8.555352 6.131893 7.021214 5.090277 19 H 10.559203 9.375855 6.894856 7.753622 5.819783 20 H 10.165865 9.089679 6.755855 7.629994 5.765088 21 H 9.408594 8.014708 5.495933 6.262687 4.430261 22 H 8.339262 7.409333 5.149930 6.204452 4.190700 23 H 9.203641 8.578140 6.492206 7.596813 5.595968 24 H 8.052943 7.413473 5.551941 6.592990 4.827167 25 H 7.043988 6.021357 3.898640 4.926976 3.090987 26 Br 8.376853 8.571496 7.281259 8.466573 6.764092 27 H 5.932943 5.897157 4.740391 5.907502 4.418393 28 H 6.766112 6.614969 5.129674 6.353295 4.595557 16 17 18 19 20 16 C 0.000000 17 C 1.528595 0.000000 18 C 2.544837 1.529460 0.000000 19 H 3.498463 2.181815 1.093686 0.000000 20 H 2.798975 2.176542 1.094273 1.765538 0.000000 21 H 2.823477 2.179898 1.094325 1.766502 1.766100 22 H 2.148249 1.094885 2.159923 2.517115 3.075531 23 H 2.143190 1.093425 2.161980 2.503261 2.529070 24 H 1.092436 2.165385 2.785184 3.785167 2.593617 25 H 1.095001 2.160202 2.785749 3.794939 3.133390 26 Br 3.196084 3.763956 4.939158 5.576613 4.822176 27 H 2.241645 3.530039 4.773431 5.667869 4.954890 28 H 2.245487 2.715169 4.223323 4.847942 4.688121 21 22 23 24 25 21 H 0.000000 22 H 2.514579 0.000000 23 H 3.078559 1.760508 0.000000 24 H 3.160311 3.059188 2.502647 0.000000 25 H 2.620217 2.493516 3.052312 1.759321 0.000000 26 Br 5.672036 4.368366 3.207753 2.958118 4.179440 27 H 5.009948 3.799820 3.752464 2.531261 2.591378 28 H 4.645207 2.637506 2.722374 2.981123 2.889781 26 27 28 26 Br 0.000000 27 H 2.692462 0.000000 28 H 2.695402 1.843300 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.157658 -0.062916 0.118487 2 8 0 -0.782848 0.513146 0.630751 3 6 0 -1.799010 -0.241704 0.376371 4 6 0 -3.069090 0.307648 -0.020022 5 6 0 -4.165889 -0.535184 -0.260863 6 6 0 -4.067231 -1.906125 -0.143804 7 6 0 -2.831066 -2.460192 0.233268 8 6 0 -1.734771 -1.665906 0.488152 9 1 0 -0.796242 -2.112477 0.794633 10 1 0 -2.736803 -3.537581 0.334311 11 1 0 -4.921019 -2.545167 -0.336394 12 1 0 -5.099638 -0.063374 -0.547885 13 6 0 -3.222204 1.749096 -0.165917 14 8 0 -4.255575 2.325241 -0.489755 15 1 0 -2.305026 2.329454 0.033331 16 6 0 1.553581 1.276948 -0.412519 17 6 0 2.271999 2.162342 0.605596 18 6 0 2.640801 3.533491 0.037105 19 1 0 3.176023 4.141042 0.772339 20 1 0 3.285276 3.433654 -0.841597 21 1 0 1.749253 4.089925 -0.267970 22 1 0 1.627258 2.287884 1.481565 23 1 0 3.173997 1.643499 0.941422 24 1 0 2.178233 1.132820 -1.297083 25 1 0 0.633101 1.767876 -0.745286 26 35 0 3.368491 -1.345718 -0.205939 27 1 0 0.749769 -0.812155 -0.532984 28 1 0 1.287367 -0.307334 1.156365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6590033 0.2151333 0.1660499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1094.8279558454 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.43D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.001267 -0.000252 0.002132 Ang= 0.29 deg. 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. SCF Done: E(RB3LYP) = -3152.43174485 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0017 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 0.000108367 0.002522991 0.001170346 2 8 -0.001565687 -0.002868285 -0.000237751 3 6 0.000537497 0.001541861 -0.001122663 4 6 -0.000522711 0.000513703 0.000276219 5 6 -0.000013494 0.000159703 0.000031439 6 6 0.000041097 -0.000085550 -0.000067987 7 6 -0.000111841 0.000100004 0.000006397 8 6 0.000388459 -0.000114900 -0.000209352 9 1 0.000062634 -0.000050752 0.000002566 10 1 0.000010507 -0.000017164 -0.000020293 11 1 -0.000010580 -0.000003389 -0.000006489 12 1 -0.000015441 -0.000000136 -0.000065379 13 6 0.000688272 -0.000368940 -0.000430014 14 8 -0.000405669 -0.000065223 0.000179801 15 1 -0.000253002 0.000063639 0.000242614 16 6 -0.000040318 -0.000720380 0.000432997 17 6 0.000044638 0.000164300 -0.000162703 18 6 0.000159409 0.000087651 0.000012937 19 1 0.000036781 0.000089406 0.000110377 20 1 -0.000081109 0.000041794 -0.000054310 21 1 0.000066363 -0.000055192 -0.000043340 22 1 0.000034020 -0.000083818 -0.000039785 23 1 -0.000063348 0.000044031 -0.000133740 24 1 -0.000036432 0.000094840 0.000105518 25 1 0.000016951 0.000077759 0.000090746 26 35 -0.000568925 -0.000016126 -0.000052324 27 1 0.000024146 -0.000246787 0.000071124 28 1 0.001469417 -0.000805038 -0.000086954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868285 RMS 0.000582933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842250 RMS 0.000339808 Search for a saddle point. Step number 18 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01016 0.00009 0.00157 0.00351 0.00644 Eigenvalues --- 0.01335 0.01592 0.01656 0.01850 0.01990 Eigenvalues --- 0.02051 0.02136 0.02168 0.02208 0.02215 Eigenvalues --- 0.02289 0.02765 0.03209 0.03558 0.03598 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06792 Eigenvalues --- 0.07078 0.07934 0.08199 0.08268 0.11860 Eigenvalues --- 0.12050 0.12159 0.14769 0.15990 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16037 0.17869 0.20221 0.21905 0.21997 Eigenvalues --- 0.22004 0.22073 0.22462 0.22972 0.24442 Eigenvalues --- 0.24984 0.25000 0.29203 0.29284 0.31233 Eigenvalues --- 0.33450 0.34277 0.34331 0.34343 0.34349 Eigenvalues --- 0.34355 0.34437 0.34571 0.34589 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36960 0.37629 Eigenvalues --- 0.37729 0.38904 0.42795 0.44012 0.47706 Eigenvalues --- 0.48910 0.70389 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D2 D14 D15 1 -0.60157 0.39959 0.23910 -0.22414 -0.21479 D13 D10 D12 D11 R7 1 -0.19862 0.19475 0.17858 0.16923 -0.16753 RFO step: Lambda0=5.243435672D-05 Lambda=-1.06841330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13351366 RMS(Int)= 0.03529150 Iteration 2 RMS(Cart)= 0.14593519 RMS(Int)= 0.00732550 Iteration 3 RMS(Cart)= 0.02744015 RMS(Int)= 0.00355083 Iteration 4 RMS(Cart)= 0.00051182 RMS(Int)= 0.00354830 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00354830 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00354830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94579 -0.00100 0.00000 0.09224 0.08921 4.03499 R2 2.82446 0.00010 0.00000 -0.00025 -0.00025 2.82421 R3 4.86898 -0.00002 0.00000 -0.07591 -0.07591 4.79306 R4 2.02840 0.00002 0.00000 0.00129 0.00129 2.02969 R5 2.02981 -0.00136 0.00000 0.00519 0.01490 2.04471 R6 2.43994 0.00002 0.00000 -0.00530 -0.00530 2.43464 R7 4.32382 -0.00032 0.00000 0.07001 0.06827 4.39209 R8 2.72017 -0.00010 0.00000 0.00213 0.00213 2.72230 R9 2.70236 0.00016 0.00000 0.00473 0.00473 2.70709 R10 2.65326 0.00000 0.00000 0.00032 0.00032 2.65358 R11 2.75310 0.00026 0.00000 0.00018 0.00018 2.75328 R12 2.60681 0.00002 0.00000 0.00010 0.00010 2.60691 R13 2.05005 -0.00006 0.00000 -0.00049 -0.00049 2.04956 R14 2.65725 0.00001 0.00000 0.00096 0.00096 2.65821 R15 2.04791 -0.00001 0.00000 -0.00009 -0.00009 2.04782 R16 2.60324 -0.00011 0.00000 -0.00164 -0.00164 2.60160 R17 2.05265 -0.00000 0.00000 0.00025 0.00025 2.05290 R18 2.04771 -0.00004 0.00000 -0.00053 -0.00053 2.04718 R19 2.31803 0.00012 0.00000 0.00173 0.00173 2.31976 R20 2.08533 0.00004 0.00000 0.00089 0.00089 2.08622 R21 2.88863 -0.00013 0.00000 -0.00138 -0.00138 2.88725 R22 2.06441 -0.00014 0.00000 -0.00138 -0.00138 2.06302 R23 2.06925 0.00003 0.00000 0.00128 0.00128 2.07053 R24 2.89026 -0.00023 0.00000 -0.00245 -0.00245 2.88781 R25 2.06903 -0.00008 0.00000 -0.00106 -0.00106 2.06797 R26 2.06627 0.00014 0.00000 0.00126 0.00126 2.06753 R27 2.06677 -0.00004 0.00000 -0.00046 -0.00046 2.06631 R28 2.06788 -0.00000 0.00000 0.00003 0.00003 2.06791 R29 2.06798 0.00001 0.00000 0.00001 0.00001 2.06798 A1 1.65692 -0.00091 0.00000 -0.03902 -0.03744 1.61948 A2 2.87888 0.00109 0.00000 0.02373 0.02241 2.90129 A3 1.55912 0.00035 0.00000 -0.02260 -0.02320 1.53591 A4 1.74598 -0.00020 0.00000 0.01517 0.01493 1.76091 A5 2.10687 -0.00014 0.00000 -0.00059 -0.00162 2.10526 A6 2.11213 0.00051 0.00000 0.00616 0.00322 2.11535 A7 1.47276 0.00034 0.00000 0.03479 0.03443 1.50718 A8 1.47541 -0.00023 0.00000 0.01814 0.01981 1.49522 A9 2.06406 -0.00036 0.00000 -0.00443 -0.00327 2.06079 A10 2.11974 -0.00166 0.00000 0.02568 0.02437 2.14411 A11 2.15041 -0.00184 0.00000 -0.18584 -0.17478 1.97562 A12 2.12416 -0.00037 0.00000 -0.00429 -0.00429 2.11986 A13 2.13116 0.00026 0.00000 0.00475 0.00475 2.13591 A14 2.02778 0.00011 0.00000 -0.00042 -0.00042 2.02736 A15 2.10296 -0.00013 0.00000 -0.00175 -0.00176 2.10120 A16 2.09198 -0.00004 0.00000 -0.00135 -0.00136 2.09062 A17 2.08823 0.00017 0.00000 0.00314 0.00314 2.09137 A18 2.12487 0.00005 0.00000 0.00204 0.00203 2.12690 A19 2.04506 -0.00005 0.00000 -0.00177 -0.00177 2.04330 A20 2.11325 -0.00000 0.00000 -0.00027 -0.00027 2.11298 A21 2.06829 0.00004 0.00000 -0.00019 -0.00019 2.06810 A22 2.11135 -0.00002 0.00000 0.00021 0.00021 2.11157 A23 2.10354 -0.00002 0.00000 -0.00002 -0.00002 2.10352 A24 2.12003 -0.00005 0.00000 -0.00012 -0.00012 2.11991 A25 2.08525 0.00003 0.00000 0.00022 0.00022 2.08547 A26 2.07787 0.00002 0.00000 -0.00009 -0.00009 2.07778 A27 2.12236 -0.00003 0.00000 0.00041 0.00040 2.12276 A28 2.06174 0.00004 0.00000 0.00014 0.00013 2.06187 A29 2.09900 -0.00001 0.00000 -0.00048 -0.00048 2.09852 A30 2.18914 0.00039 0.00000 0.00857 0.00856 2.19771 A31 1.99865 -0.00002 0.00000 -0.00024 -0.00025 1.99840 A32 2.09536 -0.00037 0.00000 -0.00836 -0.00837 2.08699 A33 1.99008 -0.00044 0.00000 -0.00315 -0.00315 1.98693 A34 1.89744 0.00010 0.00000 0.00175 0.00175 1.89919 A35 1.86210 0.00010 0.00000 -0.00638 -0.00639 1.85571 A36 1.92516 0.00011 0.00000 0.00368 0.00368 1.92883 A37 1.91538 0.00019 0.00000 0.00149 0.00146 1.91684 A38 1.86894 -0.00004 0.00000 0.00267 0.00266 1.87160 A39 1.96604 -0.00001 0.00000 -0.00095 -0.00096 1.96508 A40 1.89920 -0.00009 0.00000 -0.00599 -0.00599 1.89321 A41 1.89381 0.00013 0.00000 0.00708 0.00708 1.90089 A42 1.91407 0.00003 0.00000 0.00004 0.00002 1.91410 A43 1.91839 -0.00008 0.00000 -0.00169 -0.00170 1.91669 A44 1.86969 0.00002 0.00000 0.00167 0.00168 1.87137 A45 1.94565 -0.00017 0.00000 -0.00402 -0.00402 1.94163 A46 1.93766 0.00004 0.00000 0.00296 0.00296 1.94062 A47 1.94229 0.00006 0.00000 0.00030 0.00030 1.94259 A48 1.87788 0.00005 0.00000 0.00078 0.00078 1.87867 A49 1.87931 0.00004 0.00000 -0.00016 -0.00016 1.87915 A50 1.87795 -0.00002 0.00000 0.00020 0.00020 1.87816 D1 2.38439 0.00046 0.00000 0.43963 0.43810 2.82249 D2 -0.86051 -0.00036 0.00000 0.43080 0.42998 -0.43054 D3 0.27644 0.00061 0.00000 0.44381 0.44171 0.71815 D4 1.65723 0.00013 0.00000 -0.01495 -0.01531 1.64192 D5 -2.47027 0.00005 0.00000 -0.01105 -0.01141 -2.48168 D6 -0.46012 0.00010 0.00000 -0.01037 -0.01075 -0.47086 D7 -1.45716 0.00024 0.00000 -0.01496 -0.01555 -1.47271 D8 0.69852 0.00015 0.00000 -0.01105 -0.01165 0.68687 D9 2.70868 0.00020 0.00000 -0.01038 -0.01099 2.69769 D10 -3.01749 -0.00002 0.00000 -0.06474 -0.06471 -3.08220 D11 -0.86181 -0.00010 0.00000 -0.06084 -0.06081 -0.92262 D12 1.14835 -0.00005 0.00000 -0.06017 -0.06015 1.08820 D13 0.10720 -0.00006 0.00000 0.01661 0.01755 0.12475 D14 2.26288 -0.00015 0.00000 0.02051 0.02145 2.28433 D15 -2.01015 -0.00010 0.00000 0.02118 0.02211 -1.98804 D16 -2.50477 -0.00108 0.00000 -0.18568 -0.20538 -2.71015 D17 0.65136 -0.00104 0.00000 -0.18952 -0.20922 0.44214 D18 -3.08314 -0.00008 0.00000 -0.16180 -0.14211 3.05794 D19 0.07298 -0.00004 0.00000 -0.16564 -0.14594 -0.07296 D20 -3.11602 0.00002 0.00000 0.00256 0.00257 -3.11345 D21 0.01962 0.00004 0.00000 0.01037 0.01036 0.02999 D22 0.01186 -0.00002 0.00000 0.00622 0.00622 0.01808 D23 -3.13569 -0.00000 0.00000 0.01403 0.01402 -3.12167 D24 3.12459 -0.00003 0.00000 -0.00412 -0.00411 3.12047 D25 -0.00283 -0.00006 0.00000 -0.00916 -0.00916 -0.01199 D26 -0.00323 0.00001 0.00000 -0.00772 -0.00773 -0.01095 D27 -3.13065 -0.00001 0.00000 -0.01277 -0.01277 3.13977 D28 -0.01315 -0.00001 0.00000 0.00034 0.00034 -0.01281 D29 3.13200 0.00002 0.00000 -0.00064 -0.00064 3.13136 D30 3.13439 -0.00002 0.00000 -0.00744 -0.00744 3.12694 D31 -0.00365 0.00001 0.00000 -0.00842 -0.00842 -0.01207 D32 -3.13401 0.00026 0.00000 0.00629 0.00628 -3.12772 D33 0.01655 -0.00030 0.00000 0.01151 0.01150 0.02805 D34 0.00168 0.00027 0.00000 0.01402 0.01402 0.01570 D35 -3.13095 -0.00029 0.00000 0.01924 0.01924 -3.11171 D36 0.00504 0.00004 0.00000 -0.00568 -0.00569 -0.00065 D37 -3.13746 0.00002 0.00000 -0.00365 -0.00365 -3.14111 D38 -3.14025 0.00000 0.00000 -0.00467 -0.00467 3.13826 D39 0.00044 -0.00002 0.00000 -0.00264 -0.00264 -0.00220 D40 0.00389 -0.00004 0.00000 0.00425 0.00424 0.00814 D41 3.13708 0.00000 0.00000 0.00520 0.00520 -3.14091 D42 -3.13680 -0.00002 0.00000 0.00222 0.00222 -3.13458 D43 -0.00362 0.00002 0.00000 0.00318 0.00318 -0.00044 D44 -0.00464 0.00001 0.00000 0.00265 0.00265 -0.00199 D45 3.12248 0.00004 0.00000 0.00780 0.00780 3.13028 D46 -3.13786 -0.00003 0.00000 0.00170 0.00170 -3.13616 D47 -0.01074 0.00000 0.00000 0.00685 0.00685 -0.00389 D48 -3.12416 -0.00005 0.00000 0.00815 0.00815 -3.11601 D49 -0.99778 -0.00008 0.00000 0.00336 0.00337 -0.99441 D50 1.03096 -0.00004 0.00000 0.00596 0.00596 1.03692 D51 1.01842 0.00005 0.00000 0.00532 0.00532 1.02374 D52 -3.13839 0.00002 0.00000 0.00053 0.00054 -3.13785 D53 -1.10965 0.00007 0.00000 0.00313 0.00313 -1.10652 D54 -1.03663 -0.00008 0.00000 -0.00106 -0.00106 -1.03770 D55 1.08975 -0.00011 0.00000 -0.00585 -0.00584 1.08390 D56 3.11849 -0.00006 0.00000 -0.00324 -0.00325 3.11523 D57 -3.11603 -0.00013 0.00000 -0.05703 -0.05703 3.11013 D58 -1.02256 -0.00015 0.00000 -0.05674 -0.05674 -1.07930 D59 1.06874 -0.00011 0.00000 -0.05430 -0.05430 1.01444 D60 1.04922 -0.00003 0.00000 -0.04878 -0.04878 1.00044 D61 -3.14050 -0.00005 0.00000 -0.04849 -0.04849 3.09420 D62 -1.04919 -0.00001 0.00000 -0.04605 -0.04605 -1.09524 D63 -1.00193 -0.00003 0.00000 -0.04984 -0.04984 -1.05176 D64 1.09154 -0.00005 0.00000 -0.04954 -0.04955 1.04199 D65 -3.10034 -0.00001 0.00000 -0.04711 -0.04711 3.13574 Item Value Threshold Converged? Maximum Force 0.001842 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.834996 0.001800 NO RMS Displacement 0.271528 0.001200 NO Predicted change in Energy=-8.922920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340985 -0.549314 -0.206098 2 8 0 0.393742 -0.897026 1.899966 3 6 0 1.314873 -0.420128 2.664131 4 6 0 1.652367 -1.047360 3.916305 5 6 0 2.636915 -0.489411 4.747675 6 6 0 3.321535 0.656096 4.398141 7 6 0 3.015870 1.272553 3.171253 8 6 0 2.051480 0.762616 2.331466 9 1 0 1.824742 1.259429 1.395864 10 1 0 3.545616 2.175031 2.879613 11 1 0 4.079084 1.074234 5.050521 12 1 0 2.841289 -1.000360 5.682275 13 6 0 0.969463 -2.269100 4.320983 14 8 0 1.157246 -2.887090 5.364892 15 1 0 0.234175 -2.646496 3.589069 16 6 0 -0.587093 -1.695928 -0.445898 17 6 0 -2.062640 -1.300575 -0.474709 18 6 0 -2.987390 -2.498712 -0.685875 19 1 0 -4.037953 -2.195870 -0.671140 20 1 0 -2.795059 -2.981960 -1.648657 21 1 0 -2.847724 -3.251396 0.096122 22 1 0 -2.308160 -0.807970 0.471126 23 1 0 -2.217793 -0.567242 -1.271695 24 1 0 -0.304703 -2.188414 -1.378384 25 1 0 -0.409625 -2.410652 0.365389 26 35 0 0.599757 0.358322 -2.560341 27 1 0 1.405070 -0.694833 -0.218800 28 1 0 -0.035577 0.433860 0.043543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.135226 0.000000 3 C 3.033705 1.288357 0.000000 4 C 4.354535 2.381672 1.440577 0.000000 5 C 5.460288 3.647934 2.468552 1.404214 0.000000 6 C 5.615666 4.150306 2.862121 2.433114 1.379516 7 C 4.677682 3.633015 2.452699 2.792174 2.394416 8 C 3.329592 2.385099 1.432528 2.438650 2.783589 9 H 2.835379 2.636699 2.165497 3.421054 3.866872 10 H 5.216640 4.509052 3.428920 3.878520 3.378556 11 H 6.651416 5.233890 3.945736 3.417097 2.148616 12 H 6.413104 4.506332 3.431589 2.129412 1.084581 13 C 4.883351 2.841719 2.506624 1.456974 2.475834 14 O 6.096508 4.068047 3.661265 2.393357 2.884310 15 H 4.337381 2.437043 2.641995 2.162312 3.430531 16 C 1.494508 2.665213 3.862308 4.946174 6.230819 17 C 2.532579 3.440311 4.694156 5.757291 7.072276 18 C 3.886954 4.547969 5.835454 6.694313 8.074253 19 H 4.701330 5.285594 6.552102 7.398883 8.765239 20 H 4.222974 5.206546 6.484957 7.381807 8.753982 21 H 4.190518 4.393633 5.651368 6.300984 7.703685 22 H 2.746543 3.057742 4.252771 5.254745 6.545542 23 H 2.771851 4.121687 5.290756 6.490300 7.733502 24 H 2.116085 3.592087 4.700191 5.758981 7.004879 25 H 2.086766 2.300302 3.495754 4.326590 5.672478 26 Br 2.536380 4.638176 5.330336 6.710504 7.633856 27 H 1.074065 2.356446 2.897394 4.157466 5.121085 28 H 1.082013 2.324194 3.069282 4.476768 5.488488 6 7 8 9 10 6 C 0.000000 7 C 1.406664 0.000000 8 C 2.428071 1.376708 0.000000 9 H 3.408528 2.137981 1.083321 0.000000 10 H 2.159468 1.086347 2.127869 2.449743 0.000000 11 H 1.083660 2.168272 3.406103 4.298007 2.491823 12 H 2.150228 3.391437 3.867790 4.951094 4.293495 13 C 3.754326 4.248878 3.784209 4.662440 5.335205 14 O 4.262971 5.056596 4.829252 5.778612 6.124214 15 H 4.592766 4.824038 4.062783 4.753557 5.892037 16 C 6.653879 5.905675 4.551951 4.235938 6.566782 17 C 7.520808 6.760568 5.390487 5.016414 7.401611 18 C 8.694973 8.070874 6.717947 6.450882 8.788444 19 H 9.380479 8.749306 7.406043 7.112159 9.445800 20 H 9.338733 8.665986 7.304257 6.971446 9.343658 21 H 8.475589 8.018995 6.716491 6.623354 8.835651 22 H 7.018432 6.321752 4.993402 4.712766 6.997556 23 H 8.020458 7.107451 5.742646 5.176359 7.613823 24 H 7.389796 6.610877 5.293691 4.911071 7.210766 25 H 6.292025 5.759591 4.471255 4.418572 6.556961 26 Br 7.477781 6.286858 5.118665 4.238413 6.447605 27 H 5.178223 4.237658 3.007634 2.569515 4.734788 28 H 5.502918 4.449416 3.114238 2.443589 4.888753 11 12 13 14 15 11 H 0.000000 12 H 2.497036 0.000000 13 C 4.623834 2.639422 0.000000 14 O 4.932347 2.548820 1.227567 0.000000 15 H 5.546440 3.726704 1.103982 2.015811 0.000000 16 C 7.723834 7.056354 5.047232 6.182788 4.225994 17 C 8.595850 7.876998 5.755897 6.854607 4.858102 18 C 9.777894 8.761957 6.385768 7.344428 5.354948 19 H 10.455490 9.440291 7.071130 7.993845 6.050084 20 H 10.420438 9.457152 7.093406 8.051061 6.059915 21 H 9.551848 8.284753 5.777999 6.628155 4.697306 22 H 8.081486 7.328705 5.262995 6.346710 4.423258 23 H 9.072789 8.610435 6.658301 7.798517 5.827733 24 H 8.437611 7.820591 5.840616 6.935216 5.017551 25 H 7.365011 6.389573 4.191497 5.260904 3.295787 26 Br 8.399015 8.649347 7.375137 8.582121 6.854037 27 H 6.168119 6.081016 4.824697 6.003751 4.436198 28 H 6.512322 6.490658 5.158740 6.385005 4.704478 16 17 18 19 20 16 C 0.000000 17 C 1.527865 0.000000 18 C 2.542337 1.528165 0.000000 19 H 3.494154 2.177614 1.093442 0.000000 20 H 2.824114 2.177532 1.094289 1.765861 0.000000 21 H 2.797091 2.178969 1.094330 1.766202 1.766246 22 H 2.142772 1.094323 2.158383 2.494639 3.075189 23 H 2.148267 1.094092 2.160102 2.515170 2.511215 24 H 1.091704 2.166848 2.787950 3.799659 2.627667 25 H 1.095679 2.161132 2.785279 3.779588 3.173810 26 Br 3.177959 3.766982 4.954179 5.621506 4.849064 27 H 2.241089 3.529508 4.771357 5.664294 4.991645 28 H 2.253823 2.717689 4.224362 4.842032 4.705965 21 22 23 24 25 21 H 0.000000 22 H 2.530235 0.000000 23 H 3.077729 1.761687 0.000000 24 H 3.125868 3.056167 2.509880 0.000000 25 H 2.593006 2.486806 3.057397 1.761007 0.000000 26 Br 5.654377 4.359588 3.233553 2.949735 4.152826 27 H 4.972066 3.778475 3.774918 2.549264 2.564845 28 H 4.635951 2.624805 2.737539 2.995101 2.886996 26 27 28 26 Br 0.000000 27 H 2.690813 0.000000 28 H 2.681337 1.848848 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.210865 -0.037609 -0.086489 2 8 0 -0.794345 0.622619 0.233552 3 6 0 -1.804263 -0.177191 0.218280 4 6 0 -3.131103 0.292991 -0.087803 5 6 0 -4.221174 -0.591908 -0.065094 6 6 0 -4.066680 -1.930195 0.231862 7 6 0 -2.775384 -2.409495 0.517401 8 6 0 -1.681627 -1.573426 0.514295 9 1 0 -0.697505 -1.961722 0.747350 10 1 0 -2.635082 -3.460723 0.752741 11 1 0 -4.917957 -2.600625 0.244906 12 1 0 -5.197311 -0.178623 -0.294588 13 6 0 -3.342386 1.694548 -0.425099 14 8 0 -4.421267 2.216744 -0.690138 15 1 0 -2.422267 2.304253 -0.445528 16 6 0 1.692453 1.341937 -0.400304 17 6 0 2.266991 2.084616 0.804978 18 6 0 2.717487 3.503548 0.460056 19 1 0 3.094988 4.025273 1.343747 20 1 0 3.517567 3.494056 -0.286437 21 1 0 1.891663 4.094892 0.052766 22 1 0 1.502161 2.120793 1.586815 23 1 0 3.111089 1.514056 1.203722 24 1 0 2.431765 1.283062 -1.201410 25 1 0 0.828257 1.887350 -0.795528 26 35 0 3.371930 -1.352789 -0.269040 27 1 0 0.836438 -0.676557 -0.864413 28 1 0 1.172478 -0.399661 0.932430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6649935 0.2093710 0.1641359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1092.1111077674 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.23D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000639 -0.000079 -0.001652 Ang= 0.20 deg. 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. SCF Done: E(RB3LYP) = -3152.43253944 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0017 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 -0.001527538 0.008192584 -0.001065368 2 8 -0.000124344 -0.001800070 -0.000156555 3 6 -0.000480875 0.000877865 -0.001136583 4 6 0.000161255 0.000153155 0.001145791 5 6 -0.000317144 -0.000074778 0.000104539 6 6 0.000173413 -0.000102812 0.000075097 7 6 -0.000252100 -0.000018033 0.000303872 8 6 -0.000312561 -0.000676464 -0.000297884 9 1 0.000280719 0.000077967 0.000110966 10 1 0.000038083 -0.000067825 -0.000021678 11 1 0.000081121 -0.000060360 -0.000002069 12 1 0.000176314 -0.000065119 0.000225715 13 6 0.000032535 -0.001204176 -0.000858239 14 8 0.000535690 0.001210930 0.000179086 15 1 -0.000117961 0.000756182 0.000016530 16 6 0.000410637 0.000277106 0.000863085 17 6 0.000340671 -0.000111749 0.000046991 18 6 -0.000516518 -0.000124656 -0.000057864 19 1 -0.000251496 -0.000193069 -0.000158375 20 1 0.000104019 0.000008919 0.000014532 21 1 -0.000029420 0.000095677 0.000057249 22 1 -0.000205805 0.000064883 0.000059832 23 1 0.000294656 -0.000029380 0.000204194 24 1 0.000093516 -0.000256091 -0.000182303 25 1 -0.000358124 0.000204637 -0.000298205 26 35 -0.000533569 -0.000570068 0.001331618 27 1 -0.000300893 -0.000072756 0.000785899 28 1 0.002605718 -0.006492497 -0.001289875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008192584 RMS 0.001286613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006670232 RMS 0.000689007 Search for a saddle point. Step number 19 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01032 0.00062 0.00157 0.00350 0.00643 Eigenvalues --- 0.01335 0.01593 0.01656 0.01802 0.01990 Eigenvalues --- 0.02051 0.02136 0.02168 0.02207 0.02215 Eigenvalues --- 0.02288 0.02747 0.03209 0.03558 0.03595 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06791 Eigenvalues --- 0.07080 0.07935 0.08198 0.08268 0.11879 Eigenvalues --- 0.12050 0.12159 0.13315 0.15989 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16038 0.17667 0.20240 0.21903 0.21997 Eigenvalues --- 0.22004 0.22076 0.22461 0.22968 0.24441 Eigenvalues --- 0.24979 0.25001 0.29203 0.29285 0.31233 Eigenvalues --- 0.33450 0.33929 0.34278 0.34331 0.34348 Eigenvalues --- 0.34354 0.34437 0.34571 0.34589 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36961 0.37629 Eigenvalues --- 0.37730 0.38903 0.42794 0.44012 0.47706 Eigenvalues --- 0.48910 0.70389 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D2 1 -0.60413 0.40441 -0.22403 -0.21480 0.20699 D13 D10 D12 R7 D11 1 -0.19869 0.19748 0.18136 -0.17314 0.17214 RFO step: Lambda0=4.213310479D-05 Lambda=-6.73398969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10524214 RMS(Int)= 0.00879619 Iteration 2 RMS(Cart)= 0.02121367 RMS(Int)= 0.00063644 Iteration 3 RMS(Cart)= 0.00032090 RMS(Int)= 0.00062884 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00062884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03499 0.00046 0.00000 -0.01650 -0.01645 4.01854 R2 2.82421 0.00004 0.00000 0.00040 0.00040 2.82461 R3 4.79306 -0.00149 0.00000 -0.01235 -0.01235 4.78072 R4 2.02969 -0.00030 0.00000 -0.00147 -0.00147 2.02822 R5 2.04471 -0.00667 0.00000 -0.02088 -0.01913 2.02558 R6 2.43464 0.00021 0.00000 0.00054 0.00054 2.43518 R7 4.39209 -0.00076 0.00000 0.03553 0.03468 4.42677 R8 2.72230 0.00069 0.00000 0.00212 0.00212 2.72442 R9 2.70709 -0.00039 0.00000 -0.00081 -0.00081 2.70627 R10 2.65358 -0.00010 0.00000 -0.00039 -0.00039 2.65319 R11 2.75328 -0.00104 0.00000 -0.00310 -0.00310 2.75018 R12 2.60691 -0.00035 0.00000 -0.00103 -0.00104 2.60587 R13 2.04956 0.00026 0.00000 0.00078 0.00078 2.05034 R14 2.65821 -0.00002 0.00000 -0.00025 -0.00025 2.65796 R15 2.04782 0.00003 0.00000 0.00004 0.00004 2.04786 R16 2.60160 0.00028 0.00000 0.00044 0.00044 2.60204 R17 2.05290 -0.00003 0.00000 -0.00018 -0.00018 2.05272 R18 2.04718 -0.00012 0.00000 -0.00094 -0.00094 2.04624 R19 2.31976 -0.00038 0.00000 -0.00023 -0.00023 2.31954 R20 2.08622 -0.00019 0.00000 -0.00053 -0.00053 2.08569 R21 2.88725 0.00018 0.00000 0.00037 0.00037 2.88762 R22 2.06302 0.00030 0.00000 0.00065 0.00065 2.06367 R23 2.07053 -0.00041 0.00000 -0.00153 -0.00153 2.06900 R24 2.88781 0.00061 0.00000 0.00175 0.00175 2.88956 R25 2.06797 0.00013 0.00000 0.00040 0.00040 2.06837 R26 2.06753 -0.00021 0.00000 -0.00048 -0.00048 2.06705 R27 2.06631 0.00019 0.00000 0.00067 0.00067 2.06698 R28 2.06791 0.00000 0.00000 -0.00009 -0.00009 2.06782 R29 2.06798 -0.00003 0.00000 0.00002 0.00002 2.06800 A1 1.61948 -0.00069 0.00000 -0.01390 -0.01409 1.60539 A2 2.90129 0.00094 0.00000 0.01882 0.01847 2.91976 A3 1.53591 -0.00021 0.00000 -0.01544 -0.01479 1.52113 A4 1.76091 -0.00023 0.00000 -0.00273 -0.00300 1.75791 A5 2.10526 0.00010 0.00000 0.00169 0.00153 2.10679 A6 2.11535 -0.00015 0.00000 -0.00272 -0.00284 2.11251 A7 1.50718 0.00055 0.00000 0.00568 0.00635 1.51353 A8 1.49522 -0.00019 0.00000 -0.00436 -0.00469 1.49054 A9 2.06079 0.00004 0.00000 0.00113 0.00142 2.06221 A10 2.14411 -0.00144 0.00000 -0.00698 -0.00930 2.13481 A11 1.97562 -0.00048 0.00000 -0.09329 -0.08983 1.88579 A12 2.11986 0.00074 0.00000 0.00026 0.00025 2.12011 A13 2.13591 -0.00007 0.00000 0.00242 0.00241 2.13832 A14 2.02736 -0.00067 0.00000 -0.00263 -0.00263 2.02474 A15 2.10120 0.00063 0.00000 0.00265 0.00265 2.10385 A16 2.09062 0.00008 0.00000 0.00020 0.00020 2.09082 A17 2.09137 -0.00071 0.00000 -0.00285 -0.00285 2.08851 A18 2.12690 -0.00020 0.00000 -0.00066 -0.00066 2.12624 A19 2.04330 0.00023 0.00000 0.00104 0.00104 2.04434 A20 2.11298 -0.00003 0.00000 -0.00038 -0.00038 2.11260 A21 2.06810 -0.00022 0.00000 -0.00151 -0.00151 2.06659 A22 2.11157 0.00008 0.00000 0.00050 0.00049 2.11206 A23 2.10352 0.00014 0.00000 0.00101 0.00101 2.10453 A24 2.11991 0.00039 0.00000 0.00240 0.00240 2.12231 A25 2.08547 -0.00020 0.00000 -0.00094 -0.00095 2.08452 A26 2.07778 -0.00019 0.00000 -0.00142 -0.00143 2.07636 A27 2.12276 0.00007 0.00000 -0.00022 -0.00023 2.12254 A28 2.06187 0.00024 0.00000 0.00374 0.00372 2.06559 A29 2.09852 -0.00031 0.00000 -0.00344 -0.00346 2.09506 A30 2.19771 -0.00152 0.00000 -0.00682 -0.00686 2.19085 A31 1.99840 0.00020 0.00000 0.00058 0.00054 1.99894 A32 2.08699 0.00133 0.00000 0.00644 0.00640 2.09339 A33 1.98693 0.00006 0.00000 -0.00057 -0.00057 1.98636 A34 1.89919 -0.00006 0.00000 -0.00158 -0.00158 1.89761 A35 1.85571 0.00022 0.00000 0.00275 0.00275 1.85846 A36 1.92883 -0.00006 0.00000 -0.00201 -0.00202 1.92682 A37 1.91684 -0.00013 0.00000 0.00080 0.00080 1.91764 A38 1.87160 -0.00002 0.00000 0.00086 0.00086 1.87246 A39 1.96508 0.00039 0.00000 0.00199 0.00199 1.96706 A40 1.89321 0.00014 0.00000 0.00253 0.00253 1.89574 A41 1.90089 -0.00043 0.00000 -0.00351 -0.00350 1.89738 A42 1.91410 -0.00021 0.00000 0.00016 0.00015 1.91425 A43 1.91669 0.00007 0.00000 -0.00057 -0.00057 1.91612 A44 1.87137 0.00003 0.00000 -0.00072 -0.00072 1.87065 A45 1.94163 0.00045 0.00000 0.00294 0.00294 1.94458 A46 1.94062 -0.00018 0.00000 -0.00157 -0.00157 1.93906 A47 1.94259 -0.00013 0.00000 -0.00072 -0.00072 1.94187 A48 1.87867 -0.00012 0.00000 -0.00032 -0.00032 1.87835 A49 1.87915 -0.00011 0.00000 -0.00022 -0.00022 1.87893 A50 1.87816 0.00009 0.00000 -0.00016 -0.00016 1.87799 D1 2.82249 -0.00003 0.00000 0.22152 0.22117 3.04366 D2 -0.43054 0.00003 0.00000 0.29860 0.29918 -0.13136 D3 0.71815 -0.00012 0.00000 0.22022 0.21964 0.93779 D4 1.64192 0.00044 0.00000 0.02269 0.02209 1.66401 D5 -2.48168 0.00036 0.00000 0.01848 0.01787 -2.46381 D6 -0.47086 0.00042 0.00000 0.02013 0.01952 -0.45134 D7 -1.47271 0.00033 0.00000 0.00204 0.00262 -1.47009 D8 0.68687 0.00024 0.00000 -0.00218 -0.00160 0.68527 D9 2.69769 0.00030 0.00000 -0.00053 0.00005 2.69774 D10 -3.08220 -0.00021 0.00000 -0.00341 -0.00341 -3.08561 D11 -0.92262 -0.00029 0.00000 -0.00762 -0.00763 -0.93025 D12 1.08820 -0.00023 0.00000 -0.00597 -0.00598 1.08222 D13 0.12475 -0.00007 0.00000 -0.00538 -0.00535 0.11940 D14 2.28433 -0.00016 0.00000 -0.00959 -0.00956 2.27477 D15 -1.98804 -0.00010 0.00000 -0.00794 -0.00791 -1.99595 D16 -2.71015 -0.00137 0.00000 -0.14668 -0.14948 -2.85964 D17 0.44214 -0.00140 0.00000 -0.15248 -0.15529 0.28684 D18 3.05794 0.00045 0.00000 -0.08662 -0.08381 2.97413 D19 -0.07296 0.00042 0.00000 -0.09242 -0.08962 -0.16258 D20 -3.11345 -0.00009 0.00000 -0.00739 -0.00739 -3.12084 D21 0.02999 -0.00011 0.00000 -0.00803 -0.00802 0.02196 D22 0.01808 -0.00005 0.00000 -0.00191 -0.00191 0.01616 D23 -3.12167 -0.00008 0.00000 -0.00254 -0.00255 -3.12422 D24 3.12047 0.00008 0.00000 0.00558 0.00559 3.12606 D25 -0.01199 -0.00000 0.00000 -0.00359 -0.00360 -0.01559 D26 -0.01095 0.00004 0.00000 0.00005 0.00006 -0.01089 D27 3.13977 -0.00004 0.00000 -0.00912 -0.00913 3.13064 D28 -0.01281 -0.00001 0.00000 0.00125 0.00125 -0.01155 D29 3.13136 0.00005 0.00000 0.00316 0.00317 3.13453 D30 3.12694 0.00002 0.00000 0.00189 0.00189 3.12883 D31 -0.01207 0.00008 0.00000 0.00380 0.00380 -0.00827 D32 -3.12772 0.00035 0.00000 0.00524 0.00524 -3.12248 D33 0.02805 -0.00046 0.00000 -0.01148 -0.01148 0.01657 D34 0.01570 0.00032 0.00000 0.00461 0.00461 0.02031 D35 -3.11171 -0.00048 0.00000 -0.01211 -0.01211 -3.12382 D36 -0.00065 0.00008 0.00000 0.00131 0.00131 0.00066 D37 -3.14111 0.00008 0.00000 0.00250 0.00250 -3.13861 D38 3.13826 0.00002 0.00000 -0.00068 -0.00068 3.13759 D39 -0.00220 0.00001 0.00000 0.00051 0.00051 -0.00168 D40 0.00814 -0.00010 0.00000 -0.00323 -0.00323 0.00490 D41 -3.14091 0.00003 0.00000 0.00405 0.00405 -3.13686 D42 -3.13458 -0.00010 0.00000 -0.00442 -0.00442 -3.13900 D43 -0.00044 0.00003 0.00000 0.00286 0.00286 0.00242 D44 -0.00199 0.00004 0.00000 0.00257 0.00257 0.00058 D45 3.13028 0.00013 0.00000 0.01197 0.01195 -3.14095 D46 -3.13616 -0.00008 0.00000 -0.00468 -0.00468 -3.14084 D47 -0.00389 0.00000 0.00000 0.00471 0.00470 0.00081 D48 -3.11601 -0.00017 0.00000 -0.01807 -0.01807 -3.13408 D49 -0.99441 -0.00008 0.00000 -0.01482 -0.01482 -1.00923 D50 1.03692 -0.00020 0.00000 -0.01619 -0.01619 1.02073 D51 1.02374 -0.00008 0.00000 -0.01404 -0.01404 1.00970 D52 -3.13785 0.00000 0.00000 -0.01079 -0.01079 3.13454 D53 -1.10652 -0.00012 0.00000 -0.01216 -0.01216 -1.11868 D54 -1.03770 0.00006 0.00000 -0.01436 -0.01436 -1.05206 D55 1.08390 0.00015 0.00000 -0.01112 -0.01111 1.07279 D56 3.11523 0.00002 0.00000 -0.01249 -0.01249 3.10275 D57 3.11013 0.00025 0.00000 0.00145 0.00145 3.11157 D58 -1.07930 0.00028 0.00000 0.00197 0.00197 -1.07734 D59 1.01444 0.00019 0.00000 0.00022 0.00022 1.01466 D60 1.00044 -0.00004 0.00000 -0.00321 -0.00321 0.99724 D61 3.09420 -0.00001 0.00000 -0.00269 -0.00269 3.09151 D62 -1.09524 -0.00011 0.00000 -0.00444 -0.00444 -1.09968 D63 -1.05176 0.00001 0.00000 -0.00209 -0.00209 -1.05385 D64 1.04199 0.00004 0.00000 -0.00157 -0.00157 1.04042 D65 3.13574 -0.00006 0.00000 -0.00332 -0.00331 3.13242 Item Value Threshold Converged? Maximum Force 0.006670 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.399975 0.001800 NO RMS Displacement 0.116154 0.001200 NO Predicted change in Energy=-3.978559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405131 -0.629311 -0.228750 2 8 0 0.531532 -1.108684 1.839175 3 6 0 1.369835 -0.532108 2.629999 4 6 0 1.688713 -1.085941 3.922317 5 6 0 2.586218 -0.428332 4.778626 6 6 0 3.202347 0.751717 4.418876 7 6 0 2.912973 1.299802 3.156259 8 6 0 2.033956 0.690102 2.289332 9 1 0 1.830098 1.133988 1.322939 10 1 0 3.392361 2.226506 2.854006 11 1 0 3.895128 1.246803 5.089180 12 1 0 2.781117 -0.890637 5.740654 13 6 0 1.077251 -2.337617 4.343522 14 8 0 1.257908 -2.891626 5.423828 15 1 0 0.399971 -2.790172 3.598779 16 6 0 -0.587312 -1.719760 -0.474030 17 6 0 -2.041252 -1.251473 -0.432279 18 6 0 -3.034631 -2.388150 -0.675765 19 1 0 -4.068174 -2.035964 -0.611376 20 1 0 -2.895461 -2.827057 -1.668419 21 1 0 -2.910212 -3.188364 0.060275 22 1 0 -2.233918 -0.796491 0.544389 23 1 0 -2.180185 -0.470602 -1.185550 24 1 0 -0.365112 -2.186126 -1.436160 25 1 0 -0.417067 -2.474704 0.300444 26 35 0 0.612989 0.349271 -2.552387 27 1 0 1.459035 -0.824806 -0.283687 28 1 0 0.087253 0.352039 0.062540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.126520 0.000000 3 C 3.018699 1.288641 0.000000 4 C 4.368918 2.383079 1.441700 0.000000 5 C 5.465468 3.650340 2.471225 1.404005 0.000000 6 C 5.597506 4.153216 2.864679 2.432004 1.378967 7 C 4.633469 3.634113 2.452370 2.788803 2.392757 8 C 3.276378 2.386535 1.432098 2.437244 2.784326 9 H 2.747269 2.642414 2.167054 3.421233 3.867083 10 H 5.155833 4.509736 3.427935 3.875049 3.376713 11 H 6.631762 5.236853 3.948316 3.416363 2.148434 12 H 6.430193 4.508848 3.434594 2.130221 1.084993 13 C 4.927040 2.842506 2.506318 1.455332 2.472178 14 O 6.147921 4.068936 3.658598 2.387599 2.872022 15 H 4.395375 2.437400 2.641595 2.161003 3.427827 16 C 1.494719 2.641239 3.856933 4.990980 6.271321 17 C 2.532449 3.434983 4.640102 5.736074 7.017448 18 C 3.889126 4.547469 5.811393 6.719232 8.073736 19 H 4.704841 5.293613 6.506922 7.389090 8.713067 20 H 4.218606 5.196181 6.475796 7.436562 8.795855 21 H 4.198070 4.397176 5.654908 6.362834 7.751861 22 H 2.755045 3.069471 4.172134 5.184709 6.426353 23 H 2.761252 4.112118 5.211990 6.437182 7.634905 24 H 2.115370 3.562678 4.720113 5.843105 7.100969 25 H 2.088428 2.265733 3.520444 4.413721 5.767276 26 Br 2.529846 4.627968 5.311005 6.718542 7.631648 27 H 1.073289 2.333965 2.929709 4.220357 5.201418 28 H 1.071889 2.342547 3.003095 4.419314 5.394003 6 7 8 9 10 6 C 0.000000 7 C 1.406533 0.000000 8 C 2.429793 1.376942 0.000000 9 H 3.407935 2.135691 1.082824 0.000000 10 H 2.158686 1.086255 2.127125 2.445083 0.000000 11 H 1.083681 2.168783 3.407790 4.296703 2.491705 12 H 2.149851 3.390355 3.868929 4.951742 4.292195 13 C 3.750425 4.243852 3.781806 4.662911 5.330066 14 O 4.250261 5.044718 4.822457 5.774968 6.111886 15 H 4.590299 4.820673 4.061633 4.756442 5.888645 16 C 6.664100 5.877818 4.507177 4.149318 6.518177 17 C 7.419016 6.628043 5.271071 4.874275 7.240177 18 C 8.643727 7.978683 6.630083 6.329759 8.663750 19 H 9.270117 8.605743 7.285707 6.969919 9.264831 20 H 9.329846 8.605021 7.234178 6.853393 9.248109 21 H 8.478503 7.977358 6.667532 6.538164 8.766309 22 H 6.852852 6.140586 4.844536 4.566083 6.791750 23 H 7.866085 6.922853 5.583996 4.994956 7.392271 24 H 7.459164 6.632334 5.282755 4.843009 7.210787 25 H 6.361716 5.787205 4.469808 4.372402 6.567632 26 Br 7.447499 6.227526 5.057426 4.137063 6.362233 27 H 5.257248 4.296641 3.040708 2.560431 4.784702 28 H 5.370401 4.295817 2.977001 2.288571 4.714832 11 12 13 14 15 11 H 0.000000 12 H 2.496816 0.000000 13 C 4.620011 2.636074 0.000000 14 O 4.918690 2.534660 1.227447 0.000000 15 H 5.543878 3.723669 1.103701 2.019196 0.000000 16 C 7.735766 7.117306 5.134328 6.289900 4.325307 17 C 8.483425 7.841591 5.806294 6.918710 4.957479 18 C 9.719518 8.788395 6.488711 7.475588 5.498167 19 H 10.328944 9.411314 7.149644 8.094627 6.185350 20 H 10.410263 9.532451 7.222564 8.219161 6.213261 21 H 9.553704 8.362863 5.913530 6.799190 4.861778 22 H 7.899075 7.222230 5.269945 6.355420 4.499049 23 H 8.901188 8.530138 6.683358 7.833628 5.909942 24 H 8.515558 7.942525 5.958866 7.084587 5.128434 25 H 7.441548 6.506422 4.312570 5.406333 3.412636 26 Br 8.364901 8.660986 7.415421 8.633618 6.909293 27 H 6.252505 6.168056 4.883177 6.073544 4.478597 28 H 6.369272 6.406413 5.151811 6.374575 4.740915 16 17 18 19 20 16 C 0.000000 17 C 1.528063 0.000000 18 C 2.544959 1.529092 0.000000 19 H 3.497892 2.180806 1.093797 0.000000 20 H 2.824929 2.177195 1.094244 1.765906 0.000000 21 H 2.799669 2.179277 1.094339 1.766357 1.766110 22 H 2.144975 1.094536 2.159466 2.497314 3.075281 23 H 2.145670 1.093837 2.160313 2.518837 2.509514 24 H 1.092046 2.165825 2.783046 3.796772 2.620572 25 H 1.094867 2.161285 2.795016 3.788732 3.184809 26 Br 3.168782 3.755294 4.931563 5.600907 4.814527 27 H 2.241586 3.529325 4.773972 5.667832 4.988800 28 H 2.243947 2.710467 4.218992 4.839865 4.690357 21 22 23 24 25 21 H 0.000000 22 H 2.532350 0.000000 23 H 3.077540 1.761187 0.000000 24 H 3.117905 3.057139 2.510043 0.000000 25 H 2.604374 2.485328 3.055027 1.761185 0.000000 26 Br 5.635053 4.359779 3.215937 2.937837 4.144213 27 H 4.979462 3.784761 3.765998 2.551255 2.565762 28 H 4.638886 2.634224 2.715832 2.982117 2.881218 26 27 28 26 Br 0.000000 27 H 2.690957 0.000000 28 H 2.667255 1.840278 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.211824 -0.023656 -0.172637 2 8 0 -0.796743 0.652679 0.001480 3 6 0 -1.790149 -0.160428 0.113719 4 6 0 -3.146605 0.272732 -0.111884 5 6 0 -4.216440 -0.623711 0.040018 6 6 0 -4.016320 -1.941545 0.393308 7 6 0 -2.698333 -2.384895 0.604703 8 6 0 -1.621812 -1.536617 0.472429 9 1 0 -0.617563 -1.905013 0.640584 10 1 0 -2.521174 -3.420840 0.879259 11 1 0 -4.851678 -2.622888 0.504269 12 1 0 -5.214720 -0.237281 -0.136956 13 6 0 -3.410620 1.649782 -0.501781 14 8 0 -4.520612 2.134249 -0.701367 15 1 0 -2.508273 2.275430 -0.613551 16 6 0 1.714799 1.365661 -0.398460 17 6 0 2.216772 2.053824 0.870174 18 6 0 2.715270 3.476183 0.612268 19 1 0 3.040980 3.959243 1.537988 20 1 0 3.564153 3.476954 -0.078215 21 1 0 1.929927 4.098168 0.171870 22 1 0 1.402649 2.075517 1.601436 23 1 0 3.021986 1.451663 1.300883 24 1 0 2.504226 1.334498 -1.152383 25 1 0 0.880564 1.932671 -0.824235 26 35 0 3.375978 -1.329916 -0.273844 27 1 0 0.880756 -0.627335 -0.995993 28 1 0 1.117461 -0.423145 0.817540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6749009 0.2082415 0.1647362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1093.7754030865 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.000066 -0.000489 -0.004042 Ang= -0.47 deg. 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. SCF Done: E(RB3LYP) = -3152.43287608 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0017 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 0.000067878 0.000429027 -0.001206435 2 8 0.000264485 -0.000220563 -0.000154649 3 6 0.000349953 0.000817189 0.000012077 4 6 0.000048172 0.000410590 -0.000164195 5 6 -0.000045405 -0.000272755 0.000076603 6 6 -0.000006599 0.000328033 -0.000173127 7 6 0.000253990 -0.000020935 0.000238543 8 6 -0.000030400 -0.000477281 -0.000084131 9 1 0.000256905 0.000276790 0.000294174 10 1 -0.000024073 0.000051357 -0.000043627 11 1 0.000002987 0.000031488 -0.000034164 12 1 -0.000056195 -0.000022288 -0.000118398 13 6 -0.000662320 0.000211573 0.000543923 14 8 0.000105277 -0.000297361 -0.000213303 15 1 0.000117608 -0.000116807 -0.000024917 16 6 0.000142983 -0.000575633 -0.000336774 17 6 0.000024198 0.000080747 -0.000182028 18 6 -0.000078384 -0.000017258 0.000021858 19 1 0.000068297 -0.000009941 -0.000094841 20 1 0.000072246 -0.000038667 0.000002685 21 1 -0.000050585 0.000044378 0.000082572 22 1 -0.000039309 -0.000045440 0.000063116 23 1 -0.000016612 0.000061935 0.000051369 24 1 -0.000142830 -0.000263379 0.000003083 25 1 -0.000295859 -0.000052042 -0.000299300 26 35 -0.000292796 -0.000134296 0.000699805 27 1 -0.000067848 -0.000147256 0.000178701 28 1 0.000034234 -0.000031204 0.000861379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206435 RMS 0.000284166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201588 RMS 0.000278672 Search for a saddle point. Step number 20 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01017 0.00064 0.00157 0.00351 0.00641 Eigenvalues --- 0.01334 0.01591 0.01656 0.01775 0.01990 Eigenvalues --- 0.02051 0.02136 0.02168 0.02207 0.02215 Eigenvalues --- 0.02288 0.02729 0.03209 0.03556 0.03590 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06798 Eigenvalues --- 0.07083 0.07930 0.08199 0.08268 0.11872 Eigenvalues --- 0.12050 0.12159 0.12490 0.15987 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16039 0.17568 0.20244 0.21904 0.21997 Eigenvalues --- 0.22004 0.22080 0.22461 0.22852 0.24441 Eigenvalues --- 0.24979 0.25016 0.29203 0.29285 0.31237 Eigenvalues --- 0.33450 0.33617 0.34278 0.34331 0.34348 Eigenvalues --- 0.34354 0.34437 0.34571 0.34588 0.35200 Eigenvalues --- 0.35396 0.35538 0.35556 0.36960 0.37629 Eigenvalues --- 0.37732 0.38903 0.42794 0.44012 0.47706 Eigenvalues --- 0.48910 0.70391 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D10 1 -0.60265 0.40631 -0.22463 -0.21545 0.19977 D13 R7 D12 D11 D2 1 -0.19927 -0.18444 0.18359 0.17441 0.16297 RFO step: Lambda0=2.306034030D-05 Lambda=-1.80038669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07745374 RMS(Int)= 0.00171077 Iteration 2 RMS(Cart)= 0.00711286 RMS(Int)= 0.00040114 Iteration 3 RMS(Cart)= 0.00001574 RMS(Int)= 0.00040110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01854 0.00061 0.00000 -0.02266 -0.02295 3.99559 R2 2.82461 0.00092 0.00000 0.00446 0.00446 2.82907 R3 4.78072 -0.00072 0.00000 0.00642 0.00642 4.78714 R4 2.02822 -0.00005 0.00000 -0.00061 -0.00061 2.02762 R5 2.02558 0.00034 0.00000 0.00923 0.01018 2.03576 R6 2.43518 0.00080 0.00000 0.00306 0.00306 2.43823 R7 4.42677 -0.00060 0.00000 -0.00541 -0.00560 4.42118 R8 2.72442 -0.00007 0.00000 -0.00076 -0.00076 2.72366 R9 2.70627 0.00011 0.00000 -0.00013 -0.00013 2.70615 R10 2.65319 -0.00010 0.00000 -0.00051 -0.00051 2.65267 R11 2.75018 0.00045 0.00000 0.00209 0.00209 2.75227 R12 2.60587 0.00021 0.00000 0.00054 0.00054 2.60641 R13 2.05034 -0.00011 0.00000 -0.00050 -0.00050 2.04984 R14 2.65796 -0.00024 0.00000 -0.00117 -0.00117 2.65679 R15 2.04786 -0.00000 0.00000 -0.00007 -0.00007 2.04779 R16 2.60204 0.00018 0.00000 0.00065 0.00065 2.60270 R17 2.05272 0.00005 0.00000 0.00010 0.00010 2.05283 R18 2.04624 -0.00020 0.00000 -0.00130 -0.00130 2.04494 R19 2.31954 -0.00004 0.00000 -0.00018 -0.00018 2.31935 R20 2.08569 -0.00001 0.00000 -0.00009 -0.00009 2.08560 R21 2.88762 0.00004 0.00000 0.00010 0.00010 2.88772 R22 2.06367 0.00008 0.00000 0.00022 0.00022 2.06389 R23 2.06900 -0.00022 0.00000 -0.00114 -0.00114 2.06785 R24 2.88956 0.00001 0.00000 -0.00038 -0.00038 2.88918 R25 2.06837 0.00004 0.00000 0.00034 0.00034 2.06871 R26 2.06705 0.00001 0.00000 0.00000 0.00000 2.06705 R27 2.06698 -0.00007 0.00000 -0.00025 -0.00025 2.06672 R28 2.06782 0.00002 0.00000 0.00004 0.00004 2.06786 R29 2.06800 0.00002 0.00000 0.00016 0.00016 2.06816 A1 1.60539 0.00120 0.00000 0.00498 0.00513 1.61052 A2 2.91976 -0.00065 0.00000 0.00365 0.00351 2.92326 A3 1.52113 -0.00051 0.00000 0.00020 0.00013 1.52126 A4 1.75791 -0.00056 0.00000 -0.00866 -0.00867 1.74924 A5 2.10679 -0.00018 0.00000 -0.00129 -0.00130 2.10549 A6 2.11251 0.00035 0.00000 0.00748 0.00711 2.11962 A7 1.51353 0.00027 0.00000 0.00293 0.00287 1.51640 A8 1.49054 0.00024 0.00000 -0.00627 -0.00599 1.48455 A9 2.06221 -0.00017 0.00000 -0.00548 -0.00518 2.05703 A10 2.13481 0.00064 0.00000 0.01480 0.01352 2.14833 A11 1.88579 0.00040 0.00000 -0.04799 -0.04612 1.83967 A12 2.12011 -0.00101 0.00000 -0.00876 -0.00876 2.11135 A13 2.13832 0.00119 0.00000 0.00937 0.00937 2.14770 A14 2.02474 -0.00018 0.00000 -0.00060 -0.00061 2.02413 A15 2.10385 0.00017 0.00000 0.00090 0.00090 2.10475 A16 2.09082 -0.00022 0.00000 -0.00118 -0.00118 2.08963 A17 2.08851 0.00005 0.00000 0.00029 0.00029 2.08880 A18 2.12624 -0.00001 0.00000 -0.00009 -0.00010 2.12614 A19 2.04434 -0.00007 0.00000 -0.00086 -0.00086 2.04348 A20 2.11260 0.00009 0.00000 0.00096 0.00096 2.11356 A21 2.06659 -0.00007 0.00000 -0.00066 -0.00066 2.06592 A22 2.11206 0.00008 0.00000 0.00075 0.00075 2.11281 A23 2.10453 -0.00001 0.00000 -0.00009 -0.00009 2.10445 A24 2.12231 0.00005 0.00000 0.00069 0.00069 2.12300 A25 2.08452 0.00002 0.00000 0.00034 0.00034 2.08485 A26 2.07636 -0.00007 0.00000 -0.00103 -0.00103 2.07533 A27 2.12254 0.00005 0.00000 -0.00017 -0.00017 2.12237 A28 2.06559 0.00042 0.00000 0.00569 0.00569 2.07128 A29 2.09506 -0.00047 0.00000 -0.00552 -0.00552 2.08953 A30 2.19085 0.00029 0.00000 0.00188 0.00187 2.19272 A31 1.99894 -0.00009 0.00000 -0.00005 -0.00006 1.99889 A32 2.09339 -0.00020 0.00000 -0.00182 -0.00182 2.09157 A33 1.98636 -0.00028 0.00000 -0.00186 -0.00187 1.98449 A34 1.89761 0.00022 0.00000 0.00147 0.00146 1.89907 A35 1.85846 0.00031 0.00000 0.00549 0.00549 1.86395 A36 1.92682 -0.00007 0.00000 -0.00349 -0.00349 1.92333 A37 1.91764 -0.00002 0.00000 0.00063 0.00063 1.91827 A38 1.87246 -0.00015 0.00000 -0.00196 -0.00197 1.87049 A39 1.96706 -0.00009 0.00000 -0.00089 -0.00089 1.96617 A40 1.89574 0.00010 0.00000 0.00129 0.00129 1.89703 A41 1.89738 -0.00002 0.00000 0.00004 0.00004 1.89742 A42 1.91425 -0.00003 0.00000 -0.00080 -0.00080 1.91344 A43 1.91612 0.00006 0.00000 0.00028 0.00028 1.91641 A44 1.87065 -0.00002 0.00000 0.00015 0.00015 1.87080 A45 1.94458 0.00002 0.00000 -0.00017 -0.00017 1.94441 A46 1.93906 -0.00004 0.00000 -0.00071 -0.00071 1.93835 A47 1.94187 -0.00002 0.00000 0.00019 0.00019 1.94205 A48 1.87835 0.00001 0.00000 0.00014 0.00014 1.87849 A49 1.87893 0.00000 0.00000 0.00021 0.00021 1.87914 A50 1.87799 0.00003 0.00000 0.00038 0.00038 1.87837 D1 3.04366 -0.00004 0.00000 0.15453 0.15421 -3.08531 D2 -0.13136 -0.00024 0.00000 0.14887 0.14876 0.01740 D3 0.93779 0.00018 0.00000 0.15600 0.15569 1.09348 D4 1.66401 0.00003 0.00000 0.01811 0.01810 1.68212 D5 -2.46381 -0.00008 0.00000 0.01339 0.01338 -2.45043 D6 -0.45134 0.00001 0.00000 0.01465 0.01464 -0.43670 D7 -1.47009 0.00010 0.00000 0.01924 0.01917 -1.45092 D8 0.68527 -0.00002 0.00000 0.01452 0.01445 0.69972 D9 2.69774 0.00008 0.00000 0.01578 0.01571 2.71345 D10 -3.08561 0.00015 0.00000 0.02128 0.02127 -3.06434 D11 -0.93025 0.00003 0.00000 0.01655 0.01655 -0.91370 D12 1.08222 0.00013 0.00000 0.01782 0.01781 1.10003 D13 0.11940 0.00012 0.00000 0.00808 0.00816 0.12756 D14 2.27477 -0.00000 0.00000 0.00335 0.00343 2.27820 D15 -1.99595 0.00010 0.00000 0.00462 0.00470 -1.99125 D16 -2.85964 -0.00031 0.00000 -0.10057 -0.10259 -2.96223 D17 0.28684 -0.00029 0.00000 -0.10178 -0.10381 0.18304 D18 2.97413 -0.00045 0.00000 -0.05886 -0.05683 2.91730 D19 -0.16258 -0.00043 0.00000 -0.06007 -0.05805 -0.22062 D20 -3.12084 -0.00006 0.00000 -0.00652 -0.00652 -3.12736 D21 0.02196 -0.00009 0.00000 -0.00872 -0.00871 0.01325 D22 0.01616 -0.00007 0.00000 -0.00535 -0.00535 0.01081 D23 -3.12422 -0.00010 0.00000 -0.00755 -0.00755 -3.13176 D24 3.12606 0.00004 0.00000 0.00465 0.00466 3.13072 D25 -0.01559 0.00004 0.00000 0.00172 0.00172 -0.01388 D26 -0.01089 0.00005 0.00000 0.00352 0.00352 -0.00737 D27 3.13064 0.00006 0.00000 0.00059 0.00058 3.13121 D28 -0.01155 0.00006 0.00000 0.00493 0.00493 -0.00662 D29 3.13453 0.00002 0.00000 0.00199 0.00199 3.13652 D30 3.12883 0.00009 0.00000 0.00712 0.00712 3.13595 D31 -0.00827 0.00005 0.00000 0.00418 0.00418 -0.00409 D32 -3.12248 -0.00028 0.00000 -0.00977 -0.00977 -3.13226 D33 0.01657 0.00017 0.00000 -0.00354 -0.00354 0.01303 D34 0.02031 -0.00031 0.00000 -0.01195 -0.01195 0.00836 D35 -3.12382 0.00014 0.00000 -0.00572 -0.00572 -3.12953 D36 0.00066 -0.00002 0.00000 -0.00227 -0.00227 -0.00161 D37 -3.13861 -0.00003 0.00000 -0.00212 -0.00212 -3.14073 D38 3.13759 0.00002 0.00000 0.00077 0.00078 3.13837 D39 -0.00168 0.00002 0.00000 0.00093 0.00093 -0.00075 D40 0.00490 0.00000 0.00000 0.00033 0.00033 0.00523 D41 -3.13686 -0.00002 0.00000 -0.00051 -0.00051 -3.13737 D42 -3.13900 0.00001 0.00000 0.00018 0.00018 -3.13882 D43 0.00242 -0.00002 0.00000 -0.00066 -0.00066 0.00176 D44 0.00058 -0.00002 0.00000 -0.00109 -0.00109 -0.00051 D45 -3.14095 -0.00002 0.00000 0.00189 0.00188 -3.13907 D46 -3.14084 0.00001 0.00000 -0.00025 -0.00025 -3.14110 D47 0.00081 0.00000 0.00000 0.00273 0.00272 0.00353 D48 -3.13408 -0.00005 0.00000 -0.01476 -0.01476 3.13434 D49 -1.00923 -0.00008 0.00000 -0.01546 -0.01546 -1.02469 D50 1.02073 -0.00006 0.00000 -0.01456 -0.01456 1.00617 D51 1.00970 -0.00008 0.00000 -0.01268 -0.01268 0.99701 D52 3.13454 -0.00011 0.00000 -0.01338 -0.01338 3.12116 D53 -1.11868 -0.00009 0.00000 -0.01248 -0.01248 -1.13116 D54 -1.05206 0.00015 0.00000 -0.00854 -0.00854 -1.06060 D55 1.07279 0.00012 0.00000 -0.00924 -0.00924 1.06355 D56 3.10275 0.00014 0.00000 -0.00833 -0.00834 3.09441 D57 3.11157 0.00009 0.00000 0.01502 0.01502 3.12659 D58 -1.07734 0.00009 0.00000 0.01460 0.01460 -1.06273 D59 1.01466 0.00009 0.00000 0.01474 0.01474 1.02940 D60 0.99724 0.00004 0.00000 0.01454 0.01454 1.01178 D61 3.09151 0.00004 0.00000 0.01413 0.01413 3.10564 D62 -1.09968 0.00004 0.00000 0.01426 0.01426 -1.08541 D63 -1.05385 0.00005 0.00000 0.01467 0.01467 -1.03919 D64 1.04042 0.00004 0.00000 0.01425 0.01425 1.05468 D65 3.13242 0.00005 0.00000 0.01439 0.01439 -3.13637 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.277189 0.001800 NO RMS Displacement 0.077783 0.001200 NO Predicted change in Energy=-9.171423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450710 -0.691828 -0.260177 2 8 0 0.659206 -1.217805 1.777090 3 6 0 1.429612 -0.581711 2.593562 4 6 0 1.708895 -1.102722 3.908052 5 6 0 2.534590 -0.395687 4.796195 6 6 0 3.112300 0.808010 4.450215 7 6 0 2.858846 1.326622 3.168265 8 6 0 2.051382 0.666692 2.268589 9 1 0 1.879211 1.093091 1.289018 10 1 0 3.308095 2.271478 2.875879 11 1 0 3.748446 1.343064 5.145430 12 1 0 2.702696 -0.837763 5.772382 13 6 0 1.128491 -2.373559 4.319535 14 8 0 1.285659 -2.911232 5.411593 15 1 0 0.503873 -2.861945 3.551823 16 6 0 -0.587110 -1.746479 -0.487951 17 6 0 -2.021312 -1.227515 -0.393699 18 6 0 -3.060721 -2.321340 -0.640039 19 1 0 -4.078806 -1.931458 -0.552911 20 1 0 -2.953523 -2.747075 -1.642374 21 1 0 -2.955299 -3.138666 0.080116 22 1 0 -2.172705 -0.793289 0.599743 23 1 0 -2.151560 -0.421792 -1.121934 24 1 0 -0.415247 -2.204561 -1.464396 25 1 0 -0.421025 -2.521678 0.266297 26 35 0 0.569777 0.329300 -2.575439 27 1 0 1.493715 -0.918295 -0.370244 28 1 0 0.182298 0.300447 0.062116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.114374 0.000000 3 C 3.018973 1.290258 0.000000 4 C 4.373328 2.378254 1.441296 0.000000 5 C 5.476965 3.648004 2.471269 1.403733 0.000000 6 C 5.614389 4.155381 2.865297 2.431950 1.379253 7 C 4.650534 3.639765 2.452494 2.787720 2.391996 8 C 3.286698 2.393961 1.432032 2.436383 2.784049 9 H 2.761621 2.658357 2.170009 3.421979 3.866041 10 H 5.175005 4.516530 3.427695 3.874022 3.376343 11 H 6.651047 5.239004 3.948896 3.416539 2.149108 12 H 6.440847 4.503625 3.433832 2.129218 1.084727 13 C 4.925583 2.831964 2.506067 1.456439 2.473114 14 O 6.147509 4.058294 3.659056 2.389660 2.875154 15 H 4.386750 2.424253 2.640970 2.161907 3.428513 16 C 1.497078 2.638790 3.862587 5.001091 6.284254 17 C 2.532920 3.449290 4.609736 5.695181 6.955802 18 C 3.889698 4.571451 5.800481 6.702194 8.035439 19 H 4.705199 5.327942 6.485737 7.354216 8.643410 20 H 4.209906 5.204154 6.468680 7.432985 8.780864 21 H 4.207578 4.431036 5.664174 6.368113 7.739781 22 H 2.762619 3.096140 4.122714 5.109548 6.318775 23 H 2.754515 4.115627 5.162875 6.377111 7.548836 24 H 2.118582 3.554627 4.743856 5.881261 7.153220 25 H 2.094147 2.269248 3.550281 4.451110 5.811667 26 Br 2.533243 4.620178 5.318631 6.736760 7.663360 27 H 1.072969 2.323178 2.983546 4.287673 5.296096 28 H 1.077277 2.339587 2.956724 4.369280 5.331921 6 7 8 9 10 6 C 0.000000 7 C 1.405914 0.000000 8 C 2.430022 1.377288 0.000000 9 H 3.405135 2.132086 1.082136 0.000000 10 H 2.158381 1.086309 2.126845 2.438941 0.000000 11 H 1.083646 2.168142 3.407890 4.292836 2.491330 12 H 2.150458 3.389745 3.868354 4.950442 4.292274 13 C 3.751661 4.243924 3.781697 4.665327 5.330214 14 O 4.253661 5.046469 4.823520 5.777762 6.113966 15 H 4.591249 4.820488 4.061127 4.759638 5.888344 16 C 6.678064 5.889523 4.514814 4.159749 6.529315 17 C 7.345804 6.559508 5.221364 4.840540 7.164892 18 C 8.591258 7.927930 6.597124 6.307339 8.603341 19 H 9.178669 8.520168 7.231214 6.930986 9.164474 20 H 9.303358 8.574432 7.210999 6.833392 9.209145 21 H 8.455163 7.954856 6.658605 6.537713 8.735906 22 H 6.732130 6.033891 4.770692 4.522340 6.679279 23 H 7.763342 6.823996 5.508645 4.935045 7.283134 24 H 7.516768 6.682102 5.316346 4.870353 7.261969 25 H 6.409086 5.829956 4.504184 4.404952 6.609887 26 Br 7.486882 6.262957 5.076771 4.151147 6.402134 27 H 5.369989 4.407299 3.128357 2.635798 4.899382 28 H 5.300750 4.226713 2.914813 2.238993 4.644657 11 12 13 14 15 11 H 0.000000 12 H 2.498533 0.000000 13 C 4.621639 2.635822 0.000000 14 O 4.922926 2.537211 1.227349 0.000000 15 H 5.545172 3.723308 1.103653 2.018010 0.000000 16 C 7.750955 7.130243 5.142805 6.298297 4.330622 17 C 8.401187 7.777450 5.783533 6.890021 4.961357 18 C 9.657342 8.748550 6.492272 7.474038 5.529041 19 H 10.220541 9.337788 7.145078 8.081631 6.222186 20 H 10.378820 9.519291 7.235103 8.231407 6.240710 21 H 9.522789 8.349189 5.935941 6.816311 4.908685 22 H 7.764490 7.108285 5.218429 6.292843 4.489787 23 H 8.786617 8.442063 6.646632 7.790942 5.903362 24 H 8.579731 7.997541 5.988785 7.118405 5.141925 25 H 7.491773 6.550587 4.341852 5.434943 3.430146 26 Br 8.410914 8.694683 7.426862 8.649059 6.908816 27 H 6.373399 6.260989 4.923943 6.119210 4.487781 28 H 6.296391 6.344688 5.115780 6.336339 4.720401 16 17 18 19 20 16 C 0.000000 17 C 1.528116 0.000000 18 C 2.544081 1.528891 0.000000 19 H 3.497196 2.180405 1.093662 0.000000 20 H 2.816699 2.176526 1.094266 1.765906 0.000000 21 H 2.805210 2.179296 1.094422 1.766450 1.766443 22 H 2.146103 1.094714 2.158835 2.501452 3.074743 23 H 2.145747 1.093838 2.160342 2.513396 2.514149 24 H 1.092163 2.163435 2.773397 3.785110 2.601699 25 H 1.094262 2.161335 2.798138 3.794578 3.179209 26 Br 3.163045 3.727923 4.894097 5.550764 4.769522 27 H 2.242672 3.528680 4.773281 5.666821 4.974000 28 H 2.254876 2.719987 4.228943 4.849398 4.693191 21 22 23 24 25 21 H 0.000000 22 H 2.526511 0.000000 23 H 3.077715 1.761428 0.000000 24 H 3.116076 3.056307 2.512036 0.000000 25 H 2.614934 2.483324 3.054743 1.759515 0.000000 26 Br 5.612925 4.343178 3.175294 2.936859 4.145507 27 H 4.992654 3.794620 3.754941 2.548683 2.577257 28 H 4.655356 2.651667 2.714865 2.993721 2.893109 26 27 28 26 Br 0.000000 27 H 2.696857 0.000000 28 H 2.666022 1.841761 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.211160 -0.024753 -0.246137 2 8 0 -0.800641 0.620061 -0.159826 3 6 0 -1.790183 -0.183920 0.038131 4 6 0 -3.151281 0.260105 -0.127969 5 6 0 -4.222338 -0.616571 0.106001 6 6 0 -4.019990 -1.925110 0.492162 7 6 0 -2.698502 -2.378432 0.649524 8 6 0 -1.619867 -1.549554 0.434050 9 1 0 -0.615577 -1.931726 0.561973 10 1 0 -2.518749 -3.406974 0.949287 11 1 0 -4.856063 -2.591513 0.668733 12 1 0 -5.223106 -0.221350 -0.031463 13 6 0 -3.418425 1.630939 -0.541082 14 8 0 -4.530080 2.124377 -0.705793 15 1 0 -2.515506 2.241879 -0.712954 16 6 0 1.716112 1.376248 -0.399302 17 6 0 2.165823 2.014211 0.914434 18 6 0 2.686019 3.439875 0.729002 19 1 0 2.987818 3.881874 1.682758 20 1 0 3.555911 3.457832 0.065388 21 1 0 1.920948 4.087723 0.290006 22 1 0 1.320301 2.018728 1.609755 23 1 0 2.946355 1.389803 1.358693 24 1 0 2.536966 1.377908 -1.119730 25 1 0 0.900792 1.960138 -0.837177 26 35 0 3.401427 -1.297329 -0.270639 27 1 0 0.933135 -0.602831 -1.106248 28 1 0 1.071418 -0.468707 0.725410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6827857 0.2067297 0.1649424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1094.0063267233 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.99D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 9.29D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002214 0.000831 -0.001970 Ang= -0.35 deg. 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. SCF Done: E(RB3LYP) = -3152.43288588 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0017 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 -0.000928403 0.002839426 0.000917161 2 8 0.000764057 0.001263964 -0.000457325 3 6 -0.000301023 -0.000258641 0.000026054 4 6 0.000130306 0.000367515 0.000567056 5 6 -0.000306148 -0.000324894 -0.000003312 6 6 0.000121075 0.000208553 -0.000163585 7 6 0.000091511 -0.000011737 0.000424859 8 6 -0.000232374 -0.000828598 -0.000334774 9 1 -0.000008002 0.000011202 -0.000302131 10 1 -0.000020409 -0.000020277 -0.000031933 11 1 0.000025582 -0.000026307 0.000006700 12 1 0.000047300 -0.000023358 0.000091839 13 6 -0.000066381 -0.000476505 0.000006037 14 8 0.000132555 0.000336215 -0.000039449 15 1 -0.000012057 0.000178749 0.000034854 16 6 0.000111258 0.000688683 -0.000511296 17 6 -0.000168926 0.000038581 0.000051273 18 6 -0.000071163 -0.000075235 0.000046268 19 1 -0.000026873 -0.000027150 -0.000038108 20 1 0.000004645 -0.000024231 0.000004890 21 1 -0.000047749 0.000005161 0.000011400 22 1 0.000021562 0.000030698 0.000002621 23 1 0.000082465 -0.000109019 0.000065953 24 1 0.000185544 0.000074659 0.000034073 25 1 0.000030680 0.000028433 0.000215146 26 35 0.000061602 0.000128185 0.000116446 27 1 0.000168148 -0.000140515 -0.000119035 28 1 0.000211216 -0.003853557 -0.000621684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853557 RMS 0.000606579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003424064 RMS 0.000372258 Search for a saddle point. Step number 21 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01018 0.00052 0.00157 0.00354 0.00643 Eigenvalues --- 0.01333 0.01590 0.01656 0.01775 0.01990 Eigenvalues --- 0.02051 0.02136 0.02170 0.02206 0.02215 Eigenvalues --- 0.02288 0.02720 0.03212 0.03554 0.03583 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06797 Eigenvalues --- 0.07080 0.07930 0.08202 0.08268 0.11859 Eigenvalues --- 0.11944 0.12051 0.12159 0.15986 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16039 0.17537 0.20242 0.21905 0.21997 Eigenvalues --- 0.22005 0.22088 0.22462 0.22876 0.24443 Eigenvalues --- 0.24981 0.25045 0.29203 0.29285 0.31242 Eigenvalues --- 0.33445 0.33455 0.34278 0.34331 0.34348 Eigenvalues --- 0.34354 0.34437 0.34571 0.34589 0.35200 Eigenvalues --- 0.35396 0.35538 0.35557 0.36961 0.37630 Eigenvalues --- 0.37732 0.38908 0.42796 0.44012 0.47706 Eigenvalues --- 0.48910 0.70393 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D10 1 -0.60065 0.40597 -0.22370 -0.21484 0.19977 D13 R7 D12 D11 D2 1 -0.19913 -0.18612 0.18406 0.17520 0.16601 RFO step: Lambda0=1.223760768D-08 Lambda=-1.67052286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03401771 RMS(Int)= 0.00057769 Iteration 2 RMS(Cart)= 0.00235888 RMS(Int)= 0.00002873 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00002871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99559 0.00056 0.00000 0.00692 0.00687 4.00246 R2 2.82907 -0.00051 0.00000 -0.00176 -0.00176 2.82731 R3 4.78714 -0.00005 0.00000 -0.00482 -0.00482 4.78232 R4 2.02762 0.00021 0.00000 0.00055 0.00055 2.02817 R5 2.03576 -0.00342 0.00000 -0.01840 -0.01838 2.01738 R6 2.43823 -0.00049 0.00000 -0.00077 -0.00077 2.43746 R7 4.42118 -0.00088 0.00000 0.00653 0.00657 4.42775 R8 2.72366 0.00048 0.00000 0.00208 0.00208 2.72573 R9 2.70615 -0.00064 0.00000 -0.00223 -0.00223 2.70392 R10 2.65267 -0.00022 0.00000 -0.00087 -0.00087 2.65180 R11 2.75227 -0.00005 0.00000 0.00007 0.00007 2.75234 R12 2.60641 0.00014 0.00000 0.00050 0.00050 2.60691 R13 2.04984 0.00010 0.00000 0.00034 0.00034 2.05018 R14 2.65679 -0.00010 0.00000 -0.00054 -0.00054 2.65625 R15 2.04779 0.00001 0.00000 0.00001 0.00001 2.04780 R16 2.60270 0.00030 0.00000 0.00101 0.00101 2.60371 R17 2.05283 -0.00002 0.00000 -0.00005 -0.00005 2.05278 R18 2.04494 0.00028 0.00000 0.00080 0.00080 2.04574 R19 2.31935 -0.00017 0.00000 -0.00015 -0.00015 2.31920 R20 2.08560 -0.00010 0.00000 -0.00042 -0.00042 2.08519 R21 2.88772 0.00015 0.00000 0.00090 0.00090 2.88863 R22 2.06389 -0.00003 0.00000 -0.00013 -0.00013 2.06376 R23 2.06785 0.00013 0.00000 0.00031 0.00031 2.06817 R24 2.88918 0.00018 0.00000 0.00076 0.00076 2.88995 R25 2.06871 0.00001 0.00000 0.00008 0.00008 2.06879 R26 2.06705 -0.00013 0.00000 -0.00052 -0.00052 2.06653 R27 2.06672 0.00001 0.00000 0.00004 0.00004 2.06676 R28 2.06786 0.00001 0.00000 0.00005 0.00005 2.06792 R29 2.06816 -0.00000 0.00000 -0.00002 -0.00002 2.06814 A1 1.61052 0.00030 0.00000 0.00044 0.00037 1.61089 A2 2.92326 -0.00048 0.00000 -0.00049 -0.00063 2.92264 A3 1.52126 -0.00020 0.00000 -0.00846 -0.00844 1.51282 A4 1.74924 0.00018 0.00000 0.00048 0.00040 1.74964 A5 2.10549 -0.00002 0.00000 -0.00093 -0.00094 2.10455 A6 2.11962 -0.00063 0.00000 -0.00781 -0.00778 2.11184 A7 1.51640 -0.00011 0.00000 -0.00137 -0.00134 1.51507 A8 1.48455 -0.00012 0.00000 0.00585 0.00593 1.49048 A9 2.05703 0.00066 0.00000 0.00855 0.00851 2.06555 A10 2.14833 -0.00034 0.00000 -0.01104 -0.01122 2.13711 A11 1.83967 0.00058 0.00000 -0.02301 -0.02281 1.81685 A12 2.11135 0.00088 0.00000 0.00309 0.00309 2.11444 A13 2.14770 -0.00091 0.00000 -0.00282 -0.00283 2.14487 A14 2.02413 0.00003 0.00000 -0.00025 -0.00026 2.02388 A15 2.10475 0.00006 0.00000 0.00071 0.00071 2.10546 A16 2.08963 0.00026 0.00000 0.00127 0.00127 2.09090 A17 2.08880 -0.00033 0.00000 -0.00198 -0.00198 2.08683 A18 2.12614 -0.00010 0.00000 -0.00051 -0.00051 2.12563 A19 2.04348 0.00008 0.00000 0.00035 0.00035 2.04383 A20 2.11356 0.00001 0.00000 0.00016 0.00016 2.11372 A21 2.06592 -0.00005 0.00000 -0.00055 -0.00055 2.06537 A22 2.11281 0.00000 0.00000 0.00017 0.00017 2.11298 A23 2.10445 0.00004 0.00000 0.00038 0.00038 2.10483 A24 2.12300 0.00012 0.00000 0.00120 0.00120 2.12421 A25 2.08485 -0.00002 0.00000 -0.00001 -0.00001 2.08484 A26 2.07533 -0.00010 0.00000 -0.00119 -0.00119 2.07414 A27 2.12237 -0.00007 0.00000 -0.00058 -0.00058 2.12179 A28 2.07128 -0.00004 0.00000 0.00129 0.00128 2.07256 A29 2.08953 0.00010 0.00000 -0.00073 -0.00074 2.08880 A30 2.19272 -0.00042 0.00000 -0.00224 -0.00224 2.19048 A31 1.99889 0.00009 0.00000 0.00054 0.00054 1.99942 A32 2.09157 0.00033 0.00000 0.00171 0.00171 2.09328 A33 1.98449 0.00040 0.00000 0.00229 0.00229 1.98678 A34 1.89907 -0.00021 0.00000 -0.00119 -0.00120 1.89788 A35 1.86395 -0.00020 0.00000 -0.00240 -0.00240 1.86156 A36 1.92333 -0.00001 0.00000 0.00136 0.00136 1.92469 A37 1.91827 -0.00011 0.00000 -0.00085 -0.00085 1.91742 A38 1.87049 0.00012 0.00000 0.00059 0.00059 1.87108 A39 1.96617 0.00007 0.00000 0.00030 0.00030 1.96648 A40 1.89703 0.00000 0.00000 0.00053 0.00053 1.89756 A41 1.89742 -0.00010 0.00000 -0.00110 -0.00110 1.89632 A42 1.91344 -0.00003 0.00000 -0.00020 -0.00020 1.91324 A43 1.91641 0.00004 0.00000 0.00059 0.00059 1.91699 A44 1.87080 0.00001 0.00000 -0.00015 -0.00015 1.87065 A45 1.94441 0.00005 0.00000 0.00049 0.00049 1.94490 A46 1.93835 0.00000 0.00000 -0.00014 -0.00014 1.93821 A47 1.94205 0.00003 0.00000 0.00020 0.00020 1.94225 A48 1.87849 -0.00003 0.00000 -0.00032 -0.00032 1.87818 A49 1.87914 -0.00004 0.00000 -0.00018 -0.00018 1.87895 A50 1.87837 -0.00002 0.00000 -0.00008 -0.00008 1.87829 D1 -3.08531 -0.00045 0.00000 0.05816 0.05820 -3.02711 D2 0.01740 -0.00004 0.00000 0.10876 0.10874 0.12613 D3 1.09348 -0.00041 0.00000 0.05925 0.05928 1.15276 D4 1.68212 0.00006 0.00000 0.01409 0.01410 1.69621 D5 -2.45043 0.00017 0.00000 0.01655 0.01656 -2.43387 D6 -0.43670 0.00009 0.00000 0.01541 0.01541 -0.42128 D7 -1.45092 -0.00001 0.00000 0.00298 0.00297 -1.44795 D8 0.69972 0.00010 0.00000 0.00545 0.00543 0.70515 D9 2.71345 0.00002 0.00000 0.00430 0.00429 2.71774 D10 -3.06434 0.00001 0.00000 0.00450 0.00450 -3.05984 D11 -0.91370 0.00012 0.00000 0.00696 0.00696 -0.90674 D12 1.10003 0.00004 0.00000 0.00581 0.00582 1.10585 D13 0.12756 -0.00017 0.00000 0.00877 0.00878 0.13634 D14 2.27820 -0.00005 0.00000 0.01124 0.01124 2.28944 D15 -1.99125 -0.00013 0.00000 0.01009 0.01010 -1.98115 D16 -2.96223 -0.00053 0.00000 -0.07891 -0.07893 -3.04116 D17 0.18304 -0.00060 0.00000 -0.08560 -0.08562 0.09742 D18 2.91730 -0.00029 0.00000 -0.05690 -0.05689 2.86041 D19 -0.22062 -0.00036 0.00000 -0.06359 -0.06357 -0.28419 D20 -3.12736 -0.00005 0.00000 -0.00725 -0.00726 -3.13462 D21 0.01325 -0.00006 0.00000 -0.00846 -0.00847 0.00478 D22 0.01081 0.00001 0.00000 -0.00102 -0.00102 0.00979 D23 -3.13176 0.00000 0.00000 -0.00224 -0.00224 -3.13400 D24 3.13072 0.00005 0.00000 0.00634 0.00633 3.13705 D25 -0.01388 0.00000 0.00000 0.00015 0.00014 -0.01374 D26 -0.00737 -0.00001 0.00000 -0.00004 -0.00004 -0.00741 D27 3.13121 -0.00007 0.00000 -0.00623 -0.00623 3.12498 D28 -0.00662 -0.00001 0.00000 0.00103 0.00103 -0.00559 D29 3.13652 0.00001 0.00000 0.00152 0.00152 3.13804 D30 3.13595 -0.00001 0.00000 0.00224 0.00224 3.13819 D31 -0.00409 0.00002 0.00000 0.00273 0.00272 -0.00137 D32 -3.13226 0.00004 0.00000 -0.00404 -0.00405 -3.13630 D33 0.01303 -0.00010 0.00000 -0.00587 -0.00587 0.00716 D34 0.00836 0.00003 0.00000 -0.00524 -0.00524 0.00312 D35 -3.12953 -0.00011 0.00000 -0.00707 -0.00707 -3.13660 D36 -0.00161 0.00002 0.00000 0.00009 0.00009 -0.00152 D37 -3.14073 0.00003 0.00000 0.00103 0.00103 -3.13970 D38 3.13837 -0.00000 0.00000 -0.00041 -0.00042 3.13795 D39 -0.00075 0.00000 0.00000 0.00053 0.00052 -0.00023 D40 0.00523 -0.00002 0.00000 -0.00119 -0.00119 0.00404 D41 -3.13737 0.00002 0.00000 0.00181 0.00180 -3.13557 D42 -3.13882 -0.00003 0.00000 -0.00213 -0.00213 -3.14095 D43 0.00176 0.00001 0.00000 0.00087 0.00087 0.00263 D44 -0.00051 0.00002 0.00000 0.00117 0.00117 0.00066 D45 -3.13907 0.00007 0.00000 0.00742 0.00741 -3.13165 D46 -3.14110 -0.00002 0.00000 -0.00181 -0.00181 3.14028 D47 0.00353 0.00003 0.00000 0.00444 0.00443 0.00797 D48 3.13434 0.00006 0.00000 0.01043 0.01043 -3.13841 D49 -1.02469 0.00007 0.00000 0.01075 0.01075 -1.01394 D50 1.00617 0.00003 0.00000 0.01026 0.01026 1.01643 D51 0.99701 0.00005 0.00000 0.00932 0.00932 1.00633 D52 3.12116 0.00006 0.00000 0.00964 0.00964 3.13080 D53 -1.13116 0.00003 0.00000 0.00915 0.00915 -1.12201 D54 -1.06060 -0.00001 0.00000 0.00829 0.00829 -1.05231 D55 1.06355 -0.00000 0.00000 0.00861 0.00861 1.07216 D56 3.09441 -0.00004 0.00000 0.00812 0.00812 3.10253 D57 3.12659 0.00005 0.00000 0.00385 0.00385 3.13044 D58 -1.06273 0.00005 0.00000 0.00369 0.00369 -1.05905 D59 1.02940 0.00005 0.00000 0.00362 0.00362 1.03302 D60 1.01178 0.00002 0.00000 0.00311 0.00311 1.01489 D61 3.10564 0.00001 0.00000 0.00294 0.00294 3.10858 D62 -1.08541 0.00002 0.00000 0.00288 0.00288 -1.08254 D63 -1.03919 -0.00000 0.00000 0.00307 0.00307 -1.03612 D64 1.05468 -0.00001 0.00000 0.00290 0.00290 1.05758 D65 -3.13637 -0.00001 0.00000 0.00283 0.00283 -3.13354 Item Value Threshold Converged? Maximum Force 0.003424 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.124107 0.001800 NO RMS Displacement 0.033990 0.001200 NO Predicted change in Energy=-8.722786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456020 -0.683488 -0.264096 2 8 0 0.712026 -1.275362 1.753354 3 6 0 1.452858 -0.617163 2.578975 4 6 0 1.706323 -1.110534 3.910458 5 6 0 2.507254 -0.381479 4.802734 6 6 0 3.084218 0.819805 4.446224 7 6 0 2.854715 1.311381 3.149510 8 6 0 2.072453 0.628330 2.244024 9 1 0 1.925063 1.032688 1.250694 10 1 0 3.304862 2.252824 2.847743 11 1 0 3.702197 1.372276 5.144203 12 1 0 2.657388 -0.804087 5.790606 13 6 0 1.124421 -2.375928 4.336469 14 8 0 1.266278 -2.889333 5.442127 15 1 0 0.514146 -2.881618 3.568740 16 6 0 -0.582470 -1.733605 -0.503356 17 6 0 -2.017754 -1.222224 -0.380661 18 6 0 -3.056663 -2.317376 -0.625710 19 1 0 -4.075133 -1.932533 -0.521999 20 1 0 -2.960439 -2.731974 -1.633841 21 1 0 -2.939535 -3.142043 0.084178 22 1 0 -2.156450 -0.801299 0.620378 23 1 0 -2.161230 -0.407832 -1.096241 24 1 0 -0.419267 -2.169841 -1.491148 25 1 0 -0.405090 -2.523769 0.232816 26 35 0 0.541164 0.394975 -2.551906 27 1 0 1.497709 -0.905590 -0.396155 28 1 0 0.185429 0.287099 0.088615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.118009 0.000000 3 C 3.013493 1.289848 0.000000 4 C 4.378645 2.380944 1.442396 0.000000 5 C 5.474627 3.649738 2.472327 1.403271 0.000000 6 C 5.599502 4.155546 2.865803 2.431429 1.379518 7 C 4.624494 3.637528 2.451529 2.786309 2.391580 8 C 3.259507 2.390724 1.430854 2.436124 2.784917 9 H 2.719915 2.655414 2.170096 3.422805 3.867273 10 H 5.140172 4.513156 3.426219 3.872579 3.376051 11 H 6.634269 5.239176 3.949403 3.416136 2.149452 12 H 6.443600 4.506210 3.435171 2.129175 1.084909 13 C 4.947354 2.837921 2.507969 1.456475 2.471328 14 O 6.171162 4.064374 3.659946 2.388257 2.870222 15 H 4.418799 2.432044 2.643590 2.162128 3.427232 16 C 1.496146 2.641675 3.858726 5.010843 6.287228 17 C 2.534439 3.465335 4.601162 5.682863 6.931821 18 C 3.890925 4.576981 5.787617 6.687251 8.010797 19 H 4.707226 5.340974 6.473402 7.331275 8.607345 20 H 4.212444 5.204018 6.457355 7.426102 8.766413 21 H 4.206611 4.427702 5.647313 6.352279 7.717059 22 H 2.760647 3.120341 4.110610 5.083431 6.278414 23 H 2.760154 4.138648 5.158747 6.365438 7.522855 24 H 2.116844 3.550593 4.741472 5.900645 7.167685 25 H 2.091666 2.262411 3.548462 4.469939 5.827118 26 Br 2.530693 4.621091 5.308630 6.736936 7.652393 27 H 1.073259 2.318279 2.989415 4.316531 5.321872 28 H 1.067550 2.343063 2.936998 4.344304 5.297243 6 7 8 9 10 6 C 0.000000 7 C 1.405626 0.000000 8 C 2.431053 1.377824 0.000000 9 H 3.405931 2.132469 1.082558 0.000000 10 H 2.158093 1.086282 2.126567 2.437855 0.000000 11 H 1.083650 2.168118 3.408895 4.293359 2.491379 12 H 2.150947 3.389621 3.869394 4.951852 4.292361 13 C 3.750408 4.242528 3.781885 4.667086 5.328787 14 O 4.249051 5.042343 4.822005 5.777919 6.109699 15 H 4.590837 4.820297 4.062379 4.762963 5.888159 16 C 6.668047 5.867675 4.491709 4.125142 6.498679 17 C 7.314289 6.528570 5.200319 4.826154 7.129431 18 C 8.560189 7.897123 6.574221 6.289787 8.568582 19 H 9.138649 8.486799 7.211222 6.923679 9.128894 20 H 9.280096 8.546647 7.187452 6.808917 9.175336 21 H 8.426700 7.924808 6.633300 6.515632 8.702549 22 H 6.688024 5.997641 4.750125 4.518800 6.641893 23 H 7.729213 6.792776 5.491363 4.927575 7.246534 24 H 7.514304 6.661349 5.290551 4.823875 7.228767 25 H 6.411518 5.817371 4.485410 4.371965 6.589190 26 Br 7.457977 6.220809 5.039865 4.096538 6.343960 27 H 5.379836 4.396381 3.107054 2.579083 4.874859 28 H 5.260751 4.188475 2.884976 2.220959 4.605184 11 12 13 14 15 11 H 0.000000 12 H 2.499203 0.000000 13 C 4.620216 2.633474 0.000000 14 O 4.917700 2.530785 1.227268 0.000000 15 H 5.544490 3.721063 1.103433 2.018747 0.000000 16 C 7.739496 7.139652 5.172036 6.332641 4.370637 17 C 8.365010 7.753472 5.784082 6.889773 4.976131 18 C 9.622246 8.724077 6.489076 7.472188 5.537369 19 H 10.174206 9.297807 7.129984 8.063308 6.220643 20 H 10.352655 9.507845 7.242751 8.243738 6.257953 21 H 9.491866 8.327959 5.931664 6.816182 4.913034 22 H 7.714477 7.064297 5.201240 6.270902 4.489170 23 H 8.745953 8.414556 6.647048 7.788191 5.919401 24 H 8.576767 8.022158 6.032127 7.171403 5.194261 25 H 7.494711 6.574580 4.381920 5.483067 3.478712 26 Br 8.377191 8.689859 7.447670 8.672775 6.942557 27 H 6.383103 6.295329 4.969805 6.170439 4.537892 28 H 6.253338 6.309830 5.100753 6.318072 4.718060 16 17 18 19 20 16 C 0.000000 17 C 1.528595 0.000000 18 C 2.545071 1.529293 0.000000 19 H 3.498373 2.181129 1.093683 0.000000 20 H 2.815931 2.176800 1.094294 1.765741 0.000000 21 H 2.807962 2.179785 1.094411 1.766338 1.766404 22 H 2.146948 1.094758 2.159076 2.503210 3.074964 23 H 2.145150 1.093561 2.160916 2.513462 2.515827 24 H 1.092094 2.164791 2.779677 3.789581 2.606513 25 H 1.094428 2.161263 2.794727 3.793220 3.171366 26 Br 3.160690 3.725278 4.900147 5.554099 4.783500 27 H 2.241483 3.529727 4.773692 5.668070 4.974195 28 H 2.241281 2.711511 4.219562 4.842727 4.688084 21 22 23 24 25 21 H 0.000000 22 H 2.525830 0.000000 23 H 3.078159 1.761143 0.000000 24 H 3.127072 3.057655 2.508996 0.000000 25 H 2.612999 2.486839 3.054114 1.759977 0.000000 26 Br 5.619137 4.332618 3.172758 2.936991 4.143566 27 H 4.992151 3.794350 3.758419 2.544039 2.575801 28 H 4.639443 2.636622 2.719121 2.982928 2.875845 26 27 28 26 Br 0.000000 27 H 2.693271 0.000000 28 H 2.666559 1.838366 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.214117 -0.020313 -0.267582 2 8 0 -0.804872 0.619406 -0.247440 3 6 0 -1.783814 -0.186425 -0.010760 4 6 0 -3.153806 0.250316 -0.124274 5 6 0 -4.210512 -0.633230 0.143849 6 6 0 -3.986387 -1.942464 0.516329 7 6 0 -2.657375 -2.387443 0.623593 8 6 0 -1.591302 -1.551609 0.372063 9 1 0 -0.581015 -1.931432 0.455649 10 1 0 -2.460136 -3.416526 0.910116 11 1 0 -4.811383 -2.615239 0.718947 12 1 0 -5.218074 -0.243524 0.043975 13 6 0 -3.446057 1.621731 -0.518136 14 8 0 -4.567729 2.104197 -0.641688 15 1 0 -2.555010 2.242573 -0.713468 16 6 0 1.719311 1.380201 -0.415199 17 6 0 2.146107 2.025098 0.903344 18 6 0 2.653366 3.456426 0.722439 19 1 0 2.942376 3.901879 1.678570 20 1 0 3.528930 3.483208 0.066581 21 1 0 1.885782 4.096527 0.276546 22 1 0 1.292502 2.021475 1.588794 23 1 0 2.927423 1.409094 1.357172 24 1 0 2.550793 1.380470 -1.123230 25 1 0 0.908790 1.960077 -0.867496 26 35 0 3.403926 -1.288602 -0.243381 27 1 0 0.956053 -0.601665 -1.132057 28 1 0 1.054501 -0.448405 0.697262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6847756 0.2072662 0.1650773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1094.6898186823 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.95D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 8.44D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.000317 -0.000216 -0.002656 Ang= 0.31 deg. 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. SCF Done: E(RB3LYP) = -3152.43293017 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0017 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 0.000619300 -0.004030730 -0.001592063 2 8 0.000161946 0.001455489 -0.000318391 3 6 0.000155811 -0.000787709 0.000433224 4 6 -0.000456181 0.000191535 -0.000019772 5 6 0.000046113 0.000021163 -0.000005238 6 6 -0.000033612 0.000053820 -0.000081725 7 6 0.000097979 0.000058306 -0.000011083 8 6 0.000527753 0.000166521 -0.000028624 9 1 -0.000025327 -0.000004907 0.000212127 10 1 0.000009528 0.000025954 0.000006990 11 1 -0.000017627 0.000006434 0.000005508 12 1 -0.000007685 0.000016890 -0.000052917 13 6 0.000167389 0.000113679 0.000010418 14 8 -0.000100757 -0.000100522 -0.000051864 15 1 -0.000099668 -0.000032378 -0.000035863 16 6 0.000055083 -0.000302356 -0.000401978 17 6 0.000113594 -0.000070532 -0.000075156 18 6 0.000076675 0.000004987 0.000005769 19 1 0.000017205 0.000032905 -0.000018965 20 1 0.000011897 -0.000018321 0.000013478 21 1 -0.000000857 0.000027966 0.000005714 22 1 0.000022578 -0.000008014 0.000024921 23 1 -0.000072977 0.000046096 -0.000004863 24 1 -0.000091894 -0.000125267 0.000009995 25 1 -0.000092919 -0.000098504 0.000008716 26 35 -0.000020598 0.000241309 0.000284144 27 1 -0.000308443 0.000204205 -0.000132037 28 1 -0.000754305 0.002911978 0.001809535 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030730 RMS 0.000653790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386527 RMS 0.000372642 Search for a saddle point. Step number 22 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01019 -0.00187 0.00157 0.00353 0.00647 Eigenvalues --- 0.01333 0.01591 0.01656 0.01826 0.01991 Eigenvalues --- 0.02052 0.02136 0.02173 0.02206 0.02215 Eigenvalues --- 0.02287 0.02670 0.03212 0.03550 0.03579 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06798 Eigenvalues --- 0.07083 0.07930 0.08203 0.08268 0.11864 Eigenvalues --- 0.11908 0.12051 0.12159 0.15983 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16039 0.17545 0.20200 0.21905 0.21997 Eigenvalues --- 0.22005 0.22091 0.22463 0.22680 0.24443 Eigenvalues --- 0.24981 0.25065 0.29203 0.29285 0.31244 Eigenvalues --- 0.33449 0.33568 0.34278 0.34331 0.34348 Eigenvalues --- 0.34354 0.34437 0.34571 0.34589 0.35200 Eigenvalues --- 0.35396 0.35538 0.35558 0.36963 0.37630 Eigenvalues --- 0.37732 0.38912 0.42797 0.44012 0.47706 Eigenvalues --- 0.48910 0.70394 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 -0.59841 0.40624 -0.22796 -0.21904 -0.20323 D10 R7 D12 D11 A8 1 0.19582 -0.18670 0.18000 0.17109 -0.13647 RFO step: Lambda0=4.180375346D-06 Lambda=-1.94562428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10850857 RMS(Int)= 0.01744393 Iteration 2 RMS(Cart)= 0.07202893 RMS(Int)= 0.00186560 Iteration 3 RMS(Cart)= 0.00281472 RMS(Int)= 0.00160628 Iteration 4 RMS(Cart)= 0.00000560 RMS(Int)= 0.00160628 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00246 -0.00004 0.00000 -0.05252 -0.05341 3.94904 R2 2.82731 0.00040 0.00000 0.00509 0.00509 2.83240 R3 4.78232 -0.00015 0.00000 0.01963 0.01963 4.80195 R4 2.02817 -0.00033 0.00000 -0.00373 -0.00373 2.02444 R5 2.01738 0.00339 0.00000 0.04510 0.04832 2.06570 R6 2.43746 0.00026 0.00000 0.00394 0.00394 2.44140 R7 4.42775 -0.00014 0.00000 -0.05289 -0.05360 4.37414 R8 2.72573 -0.00031 0.00000 -0.00189 -0.00189 2.72384 R9 2.70392 0.00042 0.00000 0.00027 0.00027 2.70419 R10 2.65180 0.00005 0.00000 -0.00125 -0.00125 2.65054 R11 2.75234 0.00001 0.00000 0.00163 0.00163 2.75397 R12 2.60691 0.00006 0.00000 0.00142 0.00142 2.60833 R13 2.05018 -0.00006 0.00000 -0.00048 -0.00048 2.04970 R14 2.65625 -0.00009 0.00000 -0.00267 -0.00267 2.65358 R15 2.04780 -0.00000 0.00000 -0.00011 -0.00011 2.04769 R16 2.60371 0.00000 0.00000 0.00208 0.00208 2.60579 R17 2.05278 0.00002 0.00000 0.00016 0.00016 2.05293 R18 2.04574 -0.00019 0.00000 -0.00225 -0.00225 2.04349 R19 2.31920 -0.00002 0.00000 -0.00068 -0.00068 2.31852 R20 2.08519 0.00010 0.00000 0.00049 0.00049 2.08568 R21 2.88863 -0.00016 0.00000 -0.00089 -0.00089 2.88774 R22 2.06376 0.00003 0.00000 0.00005 0.00005 2.06380 R23 2.06817 0.00006 0.00000 0.00056 0.00056 2.06873 R24 2.88995 -0.00011 0.00000 -0.00094 -0.00094 2.88900 R25 2.06879 0.00002 0.00000 0.00061 0.00061 2.06940 R26 2.06653 0.00005 0.00000 -0.00027 -0.00027 2.06626 R27 2.06676 -0.00001 0.00000 -0.00004 -0.00004 2.06672 R28 2.06792 -0.00000 0.00000 0.00009 0.00009 2.06800 R29 2.06814 -0.00002 0.00000 -0.00020 -0.00020 2.06794 A1 1.61089 0.00095 0.00000 0.02022 0.02077 1.63166 A2 2.92264 -0.00102 0.00000 -0.01226 -0.01274 2.90990 A3 1.51282 -0.00023 0.00000 0.00401 0.00384 1.51666 A4 1.74964 0.00006 0.00000 -0.00794 -0.00802 1.74162 A5 2.10455 -0.00019 0.00000 -0.00808 -0.00813 2.09642 A6 2.11184 0.00050 0.00000 0.02475 0.02244 2.13428 A7 1.51507 -0.00022 0.00000 -0.00697 -0.00719 1.50787 A8 1.49048 0.00021 0.00000 0.00136 0.00233 1.49281 A9 2.06555 -0.00031 0.00000 -0.01604 -0.01378 2.05177 A10 2.13711 0.00145 0.00000 0.05270 0.04608 2.18319 A11 1.81685 0.00066 0.00000 -0.06451 -0.05681 1.76004 A12 2.11444 -0.00057 0.00000 -0.01211 -0.01211 2.10233 A13 2.14487 0.00066 0.00000 0.01361 0.01361 2.15848 A14 2.02388 -0.00010 0.00000 -0.00152 -0.00153 2.02235 A15 2.10546 0.00004 0.00000 0.00180 0.00179 2.10724 A16 2.09090 -0.00029 0.00000 -0.00347 -0.00346 2.08744 A17 2.08683 0.00025 0.00000 0.00166 0.00167 2.08849 A18 2.12563 0.00006 0.00000 -0.00005 -0.00006 2.12557 A19 2.04383 -0.00003 0.00000 -0.00046 -0.00046 2.04337 A20 2.11372 -0.00002 0.00000 0.00052 0.00052 2.11424 A21 2.06537 0.00002 0.00000 -0.00088 -0.00088 2.06449 A22 2.11298 -0.00001 0.00000 0.00037 0.00037 2.11335 A23 2.10483 -0.00001 0.00000 0.00051 0.00051 2.10534 A24 2.12421 -0.00010 0.00000 0.00043 0.00043 2.12464 A25 2.08484 0.00004 0.00000 0.00081 0.00081 2.08565 A26 2.07414 0.00006 0.00000 -0.00124 -0.00124 2.07289 A27 2.12179 0.00008 0.00000 0.00029 0.00028 2.12207 A28 2.07256 -0.00001 0.00000 0.00607 0.00606 2.07863 A29 2.08880 -0.00007 0.00000 -0.00643 -0.00643 2.08236 A30 2.19048 0.00022 0.00000 0.00126 0.00126 2.19174 A31 1.99942 -0.00009 0.00000 -0.00032 -0.00033 1.99909 A32 2.09328 -0.00013 0.00000 -0.00093 -0.00093 2.09234 A33 1.98678 -0.00014 0.00000 -0.00024 -0.00024 1.98654 A34 1.89788 0.00014 0.00000 0.00381 0.00380 1.90168 A35 1.86156 0.00010 0.00000 0.00302 0.00302 1.86458 A36 1.92469 -0.00003 0.00000 -0.00198 -0.00199 1.92270 A37 1.91742 -0.00000 0.00000 -0.00216 -0.00216 1.91526 A38 1.87108 -0.00006 0.00000 -0.00241 -0.00242 1.86866 A39 1.96648 -0.00008 0.00000 -0.00150 -0.00150 1.96497 A40 1.89756 0.00000 0.00000 0.00104 0.00103 1.89860 A41 1.89632 0.00007 0.00000 0.00125 0.00125 1.89757 A42 1.91324 0.00003 0.00000 -0.00110 -0.00110 1.91214 A43 1.91699 -0.00001 0.00000 0.00071 0.00071 1.91770 A44 1.87065 -0.00002 0.00000 -0.00031 -0.00031 1.87034 A45 1.94490 -0.00004 0.00000 -0.00066 -0.00066 1.94424 A46 1.93821 0.00002 0.00000 -0.00024 -0.00025 1.93796 A47 1.94225 -0.00002 0.00000 0.00012 0.00012 1.94237 A48 1.87818 0.00001 0.00000 -0.00006 -0.00006 1.87812 A49 1.87895 0.00003 0.00000 0.00077 0.00077 1.87973 A50 1.87829 0.00000 0.00000 0.00012 0.00012 1.87841 D1 -3.02711 -0.00025 0.00000 0.29683 0.29471 -2.73240 D2 0.12613 -0.00043 0.00000 0.28788 0.28747 0.41361 D3 1.15276 -0.00002 0.00000 0.30576 0.30349 1.45626 D4 1.69621 -0.00016 0.00000 0.02726 0.02731 1.72353 D5 -2.43387 -0.00019 0.00000 0.02738 0.02743 -2.40644 D6 -0.42128 -0.00014 0.00000 0.02801 0.02806 -0.39322 D7 -1.44795 -0.00014 0.00000 0.02909 0.02886 -1.41910 D8 0.70515 -0.00017 0.00000 0.02921 0.02897 0.73412 D9 2.71774 -0.00011 0.00000 0.02984 0.02961 2.74735 D10 -3.05984 0.00013 0.00000 0.04372 0.04365 -3.01619 D11 -0.90674 0.00010 0.00000 0.04384 0.04377 -0.86297 D12 1.10585 0.00015 0.00000 0.04447 0.04441 1.15026 D13 0.13634 0.00024 0.00000 0.03058 0.03083 0.16718 D14 2.28944 0.00021 0.00000 0.03070 0.03095 2.32040 D15 -1.98115 0.00027 0.00000 0.03133 0.03158 -1.94957 D16 -3.04116 -0.00006 0.00000 -0.28940 -0.29705 2.94498 D17 0.09742 -0.00001 0.00000 -0.29547 -0.30314 -0.20572 D18 2.86041 -0.00073 0.00000 -0.19758 -0.18992 2.67050 D19 -0.28419 -0.00069 0.00000 -0.20366 -0.19600 -0.48020 D20 -3.13462 0.00001 0.00000 -0.01634 -0.01631 3.13225 D21 0.00478 0.00001 0.00000 -0.01897 -0.01893 -0.01416 D22 0.00979 -0.00003 0.00000 -0.01070 -0.01071 -0.00092 D23 -3.13400 -0.00003 0.00000 -0.01332 -0.01333 3.13586 D24 3.13705 -0.00001 0.00000 0.01246 0.01251 -3.13363 D25 -0.01374 0.00002 0.00000 0.00441 0.00442 -0.00932 D26 -0.00741 0.00003 0.00000 0.00666 0.00666 -0.00075 D27 3.12498 0.00006 0.00000 -0.00139 -0.00143 3.12356 D28 -0.00559 0.00002 0.00000 0.00973 0.00975 0.00415 D29 3.13804 0.00001 0.00000 0.00515 0.00516 -3.13999 D30 3.13819 0.00002 0.00000 0.01236 0.01238 -3.13262 D31 -0.00137 0.00000 0.00000 0.00777 0.00779 0.00642 D32 -3.13630 0.00001 0.00000 -0.01523 -0.01523 3.13165 D33 0.00716 -0.00005 0.00000 -0.02183 -0.02184 -0.01467 D34 0.00312 0.00002 0.00000 -0.01783 -0.01782 -0.01470 D35 -3.13660 -0.00005 0.00000 -0.02443 -0.02443 3.12215 D36 -0.00152 -0.00001 0.00000 -0.00397 -0.00396 -0.00549 D37 -3.13970 -0.00002 0.00000 -0.00391 -0.00391 3.13957 D38 3.13795 0.00001 0.00000 0.00079 0.00081 3.13876 D39 -0.00023 -0.00000 0.00000 0.00086 0.00086 0.00063 D40 0.00404 0.00000 0.00000 -0.00027 -0.00027 0.00376 D41 -3.13557 -0.00002 0.00000 -0.00021 -0.00022 -3.13579 D42 -3.14095 0.00002 0.00000 -0.00033 -0.00033 -3.14128 D43 0.00263 -0.00001 0.00000 -0.00027 -0.00027 0.00236 D44 0.00066 -0.00001 0.00000 -0.00134 -0.00133 -0.00067 D45 -3.13165 -0.00005 0.00000 0.00672 0.00671 -3.12495 D46 3.14028 0.00001 0.00000 -0.00139 -0.00139 3.13889 D47 0.00797 -0.00002 0.00000 0.00667 0.00665 0.01462 D48 -3.13841 0.00002 0.00000 0.01256 0.01256 -3.12585 D49 -1.01394 0.00000 0.00000 0.01090 0.01090 -1.00304 D50 1.01643 0.00003 0.00000 0.01178 0.01178 1.02821 D51 1.00633 -0.00005 0.00000 0.00926 0.00927 1.01560 D52 3.13080 -0.00006 0.00000 0.00761 0.00761 3.13841 D53 -1.12201 -0.00004 0.00000 0.00848 0.00848 -1.11353 D54 -1.05231 0.00005 0.00000 0.01473 0.01473 -1.03758 D55 1.07216 0.00003 0.00000 0.01307 0.01307 1.08523 D56 3.10253 0.00005 0.00000 0.01395 0.01395 3.11648 D57 3.13044 -0.00001 0.00000 0.03909 0.03909 -3.11365 D58 -1.05905 -0.00001 0.00000 0.03840 0.03841 -1.02064 D59 1.03302 -0.00000 0.00000 0.03847 0.03847 1.07149 D60 1.01489 0.00002 0.00000 0.03955 0.03955 1.05444 D61 3.10858 0.00002 0.00000 0.03887 0.03887 -3.13574 D62 -1.08254 0.00002 0.00000 0.03893 0.03893 -1.04360 D63 -1.03612 0.00003 0.00000 0.04016 0.04016 -0.99595 D64 1.05758 0.00003 0.00000 0.03948 0.03948 1.09706 D65 -3.13354 0.00003 0.00000 0.03955 0.03955 -3.09399 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.594472 0.001800 NO RMS Displacement 0.172096 0.001200 NO Predicted change in Energy=-9.658835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529032 -0.732329 -0.366116 2 8 0 1.017383 -1.382817 1.558828 3 6 0 1.602029 -0.664425 2.459493 4 6 0 1.676951 -1.122431 3.824129 5 6 0 2.319997 -0.352471 4.804416 6 6 0 2.898009 0.865588 4.508827 7 6 0 2.836493 1.327363 3.184139 8 6 0 2.215528 0.600131 2.190673 9 1 0 2.204679 0.985698 1.180439 10 1 0 3.289745 2.280977 2.928458 11 1 0 3.390379 1.451996 5.275554 12 1 0 2.342807 -0.754435 5.811580 13 6 0 1.072399 -2.397015 4.189902 14 8 0 1.079635 -2.894811 5.311262 15 1 0 0.572963 -2.922974 3.357997 16 6 0 -0.556474 -1.752090 -0.534302 17 6 0 -1.959723 -1.209695 -0.266226 18 6 0 -3.042110 -2.277723 -0.424229 19 1 0 -4.039826 -1.862636 -0.255817 20 1 0 -3.027378 -2.706000 -1.431176 21 1 0 -2.898387 -3.097268 0.286540 22 1 0 -1.992146 -0.802408 0.749778 23 1 0 -2.152571 -0.380601 -0.952502 24 1 0 -0.499791 -2.167616 -1.542691 25 1 0 -0.336046 -2.567513 0.162058 26 35 0 0.367832 0.444648 -2.612409 27 1 0 1.537165 -0.970344 -0.639380 28 1 0 0.341918 0.253505 0.067513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.089744 0.000000 3 C 3.023243 1.291935 0.000000 4 C 4.362116 2.373694 1.441394 0.000000 5 C 5.485094 3.645855 2.472136 1.402607 0.000000 6 C 5.650705 4.158675 2.867102 2.431463 1.380268 7 C 4.708611 3.646351 2.452801 2.784890 2.390378 8 C 3.340193 2.401429 1.430994 2.434227 2.783885 9 H 2.855038 2.676324 2.173032 3.422250 3.864867 10 H 5.249360 4.523594 3.426909 3.871242 3.375600 11 H 6.692311 5.242264 3.950650 3.416159 2.150300 12 H 6.438494 4.498613 3.434144 2.128085 1.084654 13 C 4.880956 2.820315 2.505333 1.457339 2.472708 14 O 6.100174 4.046080 3.657883 2.389494 2.873827 15 H 4.320865 2.409689 2.639571 2.162875 3.428082 16 C 1.498840 2.644727 3.847721 4.937670 6.223739 17 C 2.536091 3.496277 4.518067 5.473940 6.690459 18 C 3.891616 4.605742 5.699702 6.453897 7.732885 19 H 4.707889 5.394305 6.374883 7.062252 8.266432 20 H 4.204495 5.201060 6.382534 7.228875 8.544947 21 H 4.214985 4.459968 5.558254 6.111321 7.428098 22 H 2.757983 3.169968 3.982493 4.797533 5.936085 23 H 2.767409 4.166512 5.081268 6.166989 7.290182 24 H 2.121993 3.540783 4.763896 5.885013 7.178560 25 H 2.096480 2.277332 3.557539 4.421672 5.788995 26 Br 2.541081 4.600083 5.336429 6.752670 7.710748 27 H 1.071287 2.296176 3.114612 4.468287 5.534393 28 H 1.093122 2.314698 2.855178 4.217545 5.168970 6 7 8 9 10 6 C 0.000000 7 C 1.404215 0.000000 8 C 2.431067 1.378927 0.000000 9 H 3.401955 2.128552 1.081366 0.000000 10 H 2.157394 1.086365 2.126856 2.431191 0.000000 11 H 1.083593 2.167104 3.409170 4.288739 2.491223 12 H 2.151718 3.388371 3.868076 4.949203 4.292180 13 C 3.752218 4.242001 3.779754 4.667083 5.328365 14 O 4.253351 5.043606 4.821094 5.778215 6.111557 15 H 4.591672 4.818627 4.058686 4.762559 5.886129 16 C 6.649725 5.901022 4.543394 4.249681 6.561230 17 C 7.120778 6.430036 5.171512 4.924919 7.067369 18 C 8.336694 7.782990 6.539305 6.383860 8.492035 19 H 8.847519 8.324251 7.154019 7.012110 9.001764 20 H 9.118667 8.482578 7.178882 6.915460 9.153272 21 H 8.193299 7.801429 6.591556 6.596283 8.613840 22 H 6.389544 5.811866 4.663454 4.582153 6.492479 23 H 7.542378 6.702216 5.470071 5.040024 7.194766 24 H 7.574050 6.759333 5.382507 4.967191 7.358107 25 H 6.414023 5.862425 4.545302 4.485275 6.656364 26 Br 7.569081 6.361874 5.148568 4.248816 6.527702 27 H 5.632635 4.646182 3.306927 2.753800 5.135377 28 H 5.160767 4.133936 2.852783 2.290107 4.580975 11 12 13 14 15 11 H 0.000000 12 H 2.500614 0.000000 13 C 4.622397 2.634738 0.000000 14 O 4.922961 2.535179 1.226908 0.000000 15 H 5.545739 3.722228 1.103692 2.018107 0.000000 16 C 7.719990 7.047792 5.038577 6.176835 4.218600 17 C 8.149816 7.460479 5.519109 6.571581 4.741815 18 C 9.368844 8.378726 6.183334 7.089812 5.271654 19 H 9.838231 8.875777 6.795942 7.633258 5.954980 20 H 10.171370 9.225238 6.964206 7.897068 5.995474 21 H 9.226844 7.967751 5.611928 6.411979 4.638372 22 H 7.384887 6.664529 4.875311 5.883971 4.228403 23 H 8.536474 8.130251 6.396145 7.483525 5.698473 24 H 8.644274 8.010165 5.948700 7.071073 5.073274 25 H 7.496034 6.510039 4.270400 5.350288 3.341657 26 Br 8.507085 8.735097 7.405599 8.628048 6.857748 27 H 6.654966 6.504657 5.057011 6.270809 4.552084 28 H 6.152494 6.165534 4.955094 6.160603 4.579377 16 17 18 19 20 16 C 0.000000 17 C 1.528125 0.000000 18 C 2.542989 1.528794 0.000000 19 H 3.496215 2.180200 1.093662 0.000000 20 H 2.796372 2.176218 1.094340 1.765724 0.000000 21 H 2.822737 2.179352 1.094305 1.766734 1.766431 22 H 2.147537 1.095079 2.158072 2.515611 3.074399 23 H 2.145553 1.093417 2.160885 2.498706 2.530196 24 H 1.092118 2.162956 2.779652 3.779009 2.586695 25 H 1.094724 2.159496 2.783971 3.793344 3.130630 26 Br 3.162045 3.695800 4.881305 5.504956 4.780099 27 H 2.237296 3.524877 4.767105 5.660931 4.947171 28 H 2.278531 2.747706 4.254477 4.876708 4.728308 21 22 23 24 25 21 H 0.000000 22 H 2.510428 0.000000 23 H 3.077620 1.761084 0.000000 24 H 3.156518 3.057177 2.504681 0.000000 25 H 2.619490 2.490718 3.053619 1.758664 0.000000 26 Br 5.622923 4.292895 3.128700 2.953132 4.155265 27 H 5.005523 3.796577 3.749666 2.529550 2.588855 28 H 4.666394 2.651093 2.768573 3.027055 2.902881 26 27 28 26 Br 0.000000 27 H 2.694881 0.000000 28 H 2.686855 1.850978 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.230329 -0.051456 -0.401220 2 8 0 -0.793666 0.434900 -0.585432 3 6 0 -1.774796 -0.308927 -0.194026 4 6 0 -3.116012 0.216808 -0.145473 5 6 0 -4.187222 -0.588778 0.267865 6 6 0 -4.004460 -1.903500 0.646338 7 6 0 -2.704881 -2.433692 0.603814 8 6 0 -1.625254 -1.675956 0.201720 9 1 0 -0.643691 -2.128520 0.168954 10 1 0 -2.539362 -3.467904 0.892258 11 1 0 -4.840027 -2.515138 0.965557 12 1 0 -5.171450 -0.133134 0.280512 13 6 0 -3.360145 1.602654 -0.524508 14 8 0 -4.454063 2.158139 -0.533464 15 1 0 -2.455982 2.163971 -0.816996 16 6 0 1.672974 1.379625 -0.452148 17 6 0 1.952222 1.988518 0.921328 18 6 0 2.380099 3.453844 0.837961 19 1 0 2.601938 3.861681 1.828190 20 1 0 3.279395 3.566204 0.224592 21 1 0 1.595244 4.072167 0.391663 22 1 0 1.048731 1.904757 1.534425 23 1 0 2.731912 1.401014 1.413755 24 1 0 2.560282 1.454281 -1.084471 25 1 0 0.875546 1.940575 -0.950007 26 35 0 3.487695 -1.193618 -0.162773 27 1 0 1.118246 -0.612002 -1.307246 28 1 0 0.974588 -0.550479 0.537123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6916120 0.2077561 0.1665363 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.7320024691 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.01D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999959 -0.001983 0.004743 -0.007441 Ang= -1.04 deg. 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. SCF Done: E(RB3LYP) = -3152.43239466 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0017 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 -0.001257973 0.011258629 0.005874233 2 8 0.000270505 0.001187184 0.001019157 3 6 -0.000351167 -0.001435244 0.000038375 4 6 -0.000132834 0.000155865 0.000447290 5 6 0.000047037 0.000012102 0.000046965 6 6 -0.000001346 -0.000438337 0.000277707 7 6 -0.000426298 0.000027208 -0.000437210 8 6 0.000135538 -0.000534031 -0.000191055 9 1 -0.000637038 -0.000399762 -0.001491691 10 1 0.000022180 -0.000072635 0.000037360 11 1 0.000014161 -0.000030375 0.000039810 12 1 0.000043595 0.000018326 0.000175807 13 6 -0.000374255 -0.000248546 0.000045363 14 8 0.000210721 0.000169302 0.000194165 15 1 0.000289864 0.000136933 0.000140848 16 6 0.000013397 0.001793805 0.000875091 17 6 -0.000320942 -0.000031088 0.000169979 18 6 -0.000161288 -0.000056733 0.000035253 19 1 -0.000001197 -0.000091343 0.000103156 20 1 -0.000111699 0.000069150 -0.000049796 21 1 -0.000018631 -0.000120080 -0.000060328 22 1 -0.000042218 0.000046716 -0.000133579 23 1 0.000226574 -0.000083601 0.000014672 24 1 0.000450367 0.000486777 -0.000105363 25 1 0.000523791 0.000270983 0.000316773 26 35 0.000046132 0.000422585 -0.000398638 27 1 0.000914332 0.000250010 -0.000790861 28 1 0.000628693 -0.012763801 -0.006193484 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763801 RMS 0.002129075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013694871 RMS 0.001421170 Search for a saddle point. Step number 23 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01027 -0.00015 0.00157 0.00354 0.00647 Eigenvalues --- 0.01333 0.01591 0.01656 0.01868 0.01991 Eigenvalues --- 0.02051 0.02136 0.02173 0.02205 0.02215 Eigenvalues --- 0.02287 0.02653 0.03211 0.03546 0.03575 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06802 Eigenvalues --- 0.07084 0.07928 0.08206 0.08268 0.11048 Eigenvalues --- 0.11876 0.12051 0.12159 0.15984 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16040 0.17565 0.20218 0.21905 0.21997 Eigenvalues --- 0.22007 0.22095 0.22465 0.22738 0.24448 Eigenvalues --- 0.24983 0.25146 0.29203 0.29285 0.31250 Eigenvalues --- 0.33402 0.33459 0.34278 0.34331 0.34348 Eigenvalues --- 0.34354 0.34437 0.34571 0.34589 0.35200 Eigenvalues --- 0.35396 0.35538 0.35563 0.36965 0.37631 Eigenvalues --- 0.37732 0.38919 0.42799 0.44013 0.47706 Eigenvalues --- 0.48911 0.70404 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 0.59943 -0.40669 0.22516 0.21646 0.20072 D10 R7 D12 D11 D2 1 -0.19838 0.18275 -0.18264 -0.17394 -0.14731 RFO step: Lambda0=2.383471574D-05 Lambda=-1.52400262D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11077837 RMS(Int)= 0.04281442 Iteration 2 RMS(Cart)= 0.13327408 RMS(Int)= 0.00794582 Iteration 3 RMS(Cart)= 0.01685459 RMS(Int)= 0.00069063 Iteration 4 RMS(Cart)= 0.00025849 RMS(Int)= 0.00068560 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00068560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94904 0.00141 0.00000 0.07648 0.07511 4.02415 R2 2.83240 -0.00209 0.00000 -0.01032 -0.01032 2.82207 R3 4.80195 0.00055 0.00000 -0.02125 -0.02125 4.78070 R4 2.02444 0.00101 0.00000 0.00223 0.00223 2.02667 R5 2.06570 -0.01369 0.00000 -0.08066 -0.08046 1.98524 R6 2.44140 -0.00246 0.00000 -0.00724 -0.00724 2.43416 R7 4.37414 -0.00095 0.00000 0.06804 0.06920 4.44334 R8 2.72384 0.00075 0.00000 0.00515 0.00514 2.72898 R9 2.70419 -0.00130 0.00000 -0.00454 -0.00454 2.69964 R10 2.65054 0.00003 0.00000 -0.00096 -0.00097 2.64958 R11 2.75397 -0.00001 0.00000 0.00084 0.00084 2.75481 R12 2.60833 -0.00002 0.00000 0.00156 0.00156 2.60989 R13 2.04970 0.00016 0.00000 0.00052 0.00052 2.05022 R14 2.65358 0.00062 0.00000 0.00086 0.00087 2.65445 R15 2.04769 0.00002 0.00000 0.00004 0.00004 2.04774 R16 2.60579 -0.00032 0.00000 0.00029 0.00029 2.60608 R17 2.05293 -0.00006 0.00000 -0.00002 -0.00002 2.05292 R18 2.04349 0.00126 0.00000 0.00524 0.00524 2.04872 R19 2.31852 0.00011 0.00000 0.00051 0.00051 2.31903 R20 2.08568 -0.00030 0.00000 -0.00117 -0.00117 2.08451 R21 2.88774 0.00031 0.00000 0.00098 0.00098 2.88872 R22 2.06380 -0.00006 0.00000 -0.00004 -0.00004 2.06376 R23 2.06873 0.00010 0.00000 0.00169 0.00169 2.07042 R24 2.88900 0.00034 0.00000 0.00154 0.00154 2.89055 R25 2.06940 -0.00011 0.00000 -0.00026 -0.00026 2.06914 R26 2.06626 -0.00011 0.00000 -0.00064 -0.00064 2.06562 R27 2.06672 -0.00002 0.00000 -0.00026 -0.00026 2.06647 R28 2.06800 0.00002 0.00000 0.00013 0.00013 2.06814 R29 2.06794 0.00005 0.00000 0.00001 0.00001 2.06794 A1 1.63166 -0.00183 0.00000 -0.00408 -0.00543 1.62623 A2 2.90990 0.00084 0.00000 -0.00698 -0.00903 2.90088 A3 1.51666 0.00062 0.00000 -0.02735 -0.02701 1.48965 A4 1.74162 0.00099 0.00000 0.01085 0.00928 1.75090 A5 2.09642 0.00069 0.00000 0.00180 0.00178 2.09820 A6 2.13428 -0.00228 0.00000 -0.04019 -0.03919 2.09509 A7 1.50787 -0.00049 0.00000 -0.01757 -0.01727 1.49060 A8 1.49281 -0.00094 0.00000 0.02539 0.02755 1.52036 A9 2.05177 0.00161 0.00000 0.03781 0.03668 2.08845 A10 2.18319 -0.00413 0.00000 -0.07487 -0.07918 2.10401 A11 1.76004 -0.00036 0.00000 -0.09769 -0.09335 1.66669 A12 2.10233 0.00387 0.00000 0.02117 0.02117 2.12350 A13 2.15848 -0.00480 0.00000 -0.02517 -0.02516 2.13332 A14 2.02235 0.00093 0.00000 0.00395 0.00392 2.02626 A15 2.10724 -0.00070 0.00000 -0.00330 -0.00334 2.10391 A16 2.08744 0.00117 0.00000 0.00571 0.00572 2.09316 A17 2.08849 -0.00047 0.00000 -0.00239 -0.00237 2.08612 A18 2.12557 -0.00013 0.00000 -0.00025 -0.00028 2.12529 A19 2.04337 0.00016 0.00000 0.00070 0.00071 2.04408 A20 2.11424 -0.00003 0.00000 -0.00046 -0.00045 2.11379 A21 2.06449 0.00026 0.00000 0.00127 0.00125 2.06575 A22 2.11335 -0.00017 0.00000 -0.00119 -0.00118 2.11217 A23 2.10534 -0.00008 0.00000 -0.00008 -0.00007 2.10527 A24 2.12464 -0.00012 0.00000 -0.00009 -0.00011 2.12453 A25 2.08565 0.00002 0.00000 0.00077 0.00076 2.08642 A26 2.07289 0.00009 0.00000 -0.00069 -0.00069 2.07220 A27 2.12207 -0.00024 0.00000 -0.00160 -0.00162 2.12045 A28 2.07863 -0.00100 0.00000 -0.00690 -0.00690 2.07173 A29 2.08236 0.00124 0.00000 0.00844 0.00845 2.09081 A30 2.19174 -0.00042 0.00000 -0.00051 -0.00052 2.19122 A31 1.99909 0.00012 0.00000 0.00031 0.00030 1.99939 A32 2.09234 0.00030 0.00000 0.00023 0.00023 2.09257 A33 1.98654 0.00102 0.00000 0.00912 0.00913 1.99567 A34 1.90168 -0.00072 0.00000 -0.00595 -0.00599 1.89569 A35 1.86458 -0.00065 0.00000 -0.01091 -0.01093 1.85365 A36 1.92270 0.00001 0.00000 0.00401 0.00402 1.92672 A37 1.91526 -0.00008 0.00000 0.00016 0.00020 1.91546 A38 1.86866 0.00037 0.00000 0.00283 0.00278 1.87145 A39 1.96497 0.00024 0.00000 0.00084 0.00083 1.96581 A40 1.89860 -0.00008 0.00000 -0.00128 -0.00128 1.89731 A41 1.89757 -0.00017 0.00000 -0.00008 -0.00008 1.89749 A42 1.91214 -0.00005 0.00000 -0.00119 -0.00119 1.91096 A43 1.91770 0.00003 0.00000 0.00275 0.00275 1.92045 A44 1.87034 0.00002 0.00000 -0.00117 -0.00117 1.86917 A45 1.94424 0.00006 0.00000 0.00013 0.00013 1.94437 A46 1.93796 0.00001 0.00000 0.00018 0.00018 1.93814 A47 1.94237 0.00011 0.00000 0.00125 0.00125 1.94362 A48 1.87812 -0.00005 0.00000 -0.00102 -0.00102 1.87710 A49 1.87973 -0.00009 0.00000 -0.00056 -0.00056 1.87917 A50 1.87841 -0.00005 0.00000 -0.00008 -0.00008 1.87833 D1 -2.73240 -0.00066 0.00000 0.26936 0.27084 -2.46156 D2 0.41361 0.00011 0.00000 0.47444 0.47352 0.88712 D3 1.45626 -0.00143 0.00000 0.26851 0.26957 1.72582 D4 1.72353 0.00032 0.00000 0.06621 0.06664 1.79016 D5 -2.40644 0.00050 0.00000 0.07333 0.07374 -2.33270 D6 -0.39322 0.00024 0.00000 0.06797 0.06842 -0.32479 D7 -1.41910 0.00014 0.00000 0.01839 0.01782 -1.40127 D8 0.73412 0.00033 0.00000 0.02552 0.02493 0.75905 D9 2.74735 0.00006 0.00000 0.02015 0.01961 2.76695 D10 -3.01619 -0.00000 0.00000 0.03229 0.03230 -2.98389 D11 -0.86297 0.00019 0.00000 0.03941 0.03941 -0.82356 D12 1.15026 -0.00008 0.00000 0.03405 0.03409 1.18434 D13 0.16718 -0.00077 0.00000 0.04834 0.04846 0.21564 D14 2.32040 -0.00059 0.00000 0.05546 0.05557 2.37596 D15 -1.94957 -0.00085 0.00000 0.05010 0.05025 -1.89932 D16 2.94498 -0.00046 0.00000 -0.42858 -0.42740 2.51757 D17 -0.20572 -0.00044 0.00000 -0.43586 -0.43466 -0.64038 D18 2.67050 0.00017 0.00000 -0.31342 -0.31463 2.35587 D19 -0.48020 0.00019 0.00000 -0.32070 -0.32188 -0.80208 D20 3.13225 -0.00003 0.00000 -0.02523 -0.02532 3.10694 D21 -0.01416 0.00003 0.00000 -0.01864 -0.01872 -0.03287 D22 -0.00092 -0.00002 0.00000 -0.01834 -0.01833 -0.01925 D23 3.13586 0.00004 0.00000 -0.01175 -0.01173 3.12413 D24 -3.13363 -0.00005 0.00000 0.01423 0.01414 -3.11949 D25 -0.00932 0.00003 0.00000 0.01021 0.01016 0.00084 D26 -0.00075 -0.00002 0.00000 0.00734 0.00735 0.00660 D27 3.12356 0.00006 0.00000 0.00333 0.00338 3.12693 D28 0.00415 0.00001 0.00000 0.01707 0.01703 0.02118 D29 -3.13999 0.00003 0.00000 0.01144 0.01141 -3.12859 D30 -3.13262 -0.00005 0.00000 0.01046 0.01043 -3.12219 D31 0.00642 -0.00003 0.00000 0.00483 0.00481 0.01123 D32 3.13165 -0.00009 0.00000 -0.02480 -0.02481 3.10684 D33 -0.01467 0.00012 0.00000 -0.01701 -0.01702 -0.03169 D34 -0.01470 -0.00003 0.00000 -0.01829 -0.01828 -0.03298 D35 3.12215 0.00017 0.00000 -0.01050 -0.01049 3.11166 D36 -0.00549 0.00003 0.00000 -0.00366 -0.00367 -0.00916 D37 3.13957 0.00001 0.00000 -0.00630 -0.00631 3.13327 D38 3.13876 0.00001 0.00000 0.00220 0.00217 3.14093 D39 0.00063 -0.00001 0.00000 -0.00045 -0.00046 0.00017 D40 0.00376 -0.00007 0.00000 -0.00773 -0.00773 -0.00396 D41 -3.13579 -0.00000 0.00000 -0.00090 -0.00090 -3.13668 D42 -3.14128 -0.00005 0.00000 -0.00510 -0.00511 3.13680 D43 0.00236 0.00002 0.00000 0.00173 0.00172 0.00408 D44 -0.00067 0.00007 0.00000 0.00560 0.00559 0.00492 D45 -3.12495 0.00001 0.00000 0.00977 0.00976 -3.11518 D46 3.13889 -0.00000 0.00000 -0.00118 -0.00118 3.13771 D47 0.01462 -0.00006 0.00000 0.00299 0.00299 0.01760 D48 -3.12585 0.00000 0.00000 0.02197 0.02198 -3.10387 D49 -1.00304 0.00003 0.00000 0.02012 0.02013 -0.98291 D50 1.02821 -0.00007 0.00000 0.01798 0.01799 1.04620 D51 1.01560 0.00020 0.00000 0.02014 0.02013 1.03573 D52 3.13841 0.00023 0.00000 0.01829 0.01828 -3.12650 D53 -1.11353 0.00013 0.00000 0.01615 0.01614 -1.09739 D54 -1.03758 -0.00021 0.00000 0.01419 0.01419 -1.02339 D55 1.08523 -0.00018 0.00000 0.01233 0.01234 1.09757 D56 3.11648 -0.00028 0.00000 0.01020 0.01020 3.12668 D57 -3.11365 -0.00005 0.00000 0.02576 0.02576 -3.08789 D58 -1.02064 -0.00007 0.00000 0.02468 0.02468 -0.99596 D59 1.07149 -0.00005 0.00000 0.02553 0.02553 1.09702 D60 1.05444 -0.00007 0.00000 0.02767 0.02767 1.08210 D61 -3.13574 -0.00009 0.00000 0.02659 0.02659 -3.10915 D62 -1.04360 -0.00007 0.00000 0.02744 0.02744 -1.01617 D63 -0.99595 -0.00008 0.00000 0.02817 0.02818 -0.96778 D64 1.09706 -0.00010 0.00000 0.02709 0.02709 1.12415 D65 -3.09399 -0.00008 0.00000 0.02794 0.02794 -3.06605 Item Value Threshold Converged? Maximum Force 0.013695 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.798389 0.001800 NO RMS Displacement 0.213806 0.001200 NO Predicted change in Energy=-1.067404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563849 -0.657868 -0.415250 2 8 0 1.345468 -1.513332 1.371361 3 6 0 1.758609 -0.760536 2.331477 4 6 0 1.579469 -1.130574 3.715833 5 6 0 2.075125 -0.313415 4.741721 6 6 0 2.724610 0.875779 4.474509 7 6 0 2.894285 1.256567 3.133123 8 6 0 2.435583 0.474802 2.093749 9 1 0 2.605150 0.786856 1.069432 10 1 0 3.406493 2.186005 2.900829 11 1 0 3.096137 1.501746 5.277227 12 1 0 1.920317 -0.650841 5.761156 13 6 0 0.880136 -2.364052 4.054357 14 8 0 0.700717 -2.793938 5.189686 15 1 0 0.499227 -2.928119 3.186309 16 6 0 -0.507004 -1.691232 -0.540185 17 6 0 -1.894338 -1.216422 -0.108198 18 6 0 -2.949714 -2.319635 -0.202062 19 1 0 -3.943192 -1.944801 0.059284 20 1 0 -3.006200 -2.724165 -1.217394 21 1 0 -2.719753 -3.149711 0.472920 22 1 0 -1.835949 -0.853524 0.923206 23 1 0 -2.184268 -0.366816 -0.731841 24 1 0 -0.530580 -2.045739 -1.572873 25 1 0 -0.192906 -2.534244 0.085160 26 35 0 0.150191 0.680415 -2.521898 27 1 0 1.538569 -0.838425 -0.824521 28 1 0 0.380461 0.227526 0.119619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.129490 0.000000 3 C 2.997082 1.288103 0.000000 4 C 4.280279 2.387009 1.444113 0.000000 5 C 5.384882 3.651236 2.471715 1.402095 0.000000 6 C 5.561538 4.152037 2.864135 2.431541 1.381092 7 C 4.656925 3.629736 2.449715 2.786886 2.392374 8 C 3.328875 2.379679 1.428590 2.437483 2.786211 9 H 2.908336 2.639853 2.168827 3.425201 3.870043 10 H 5.211969 4.502465 3.423709 3.873235 3.377651 11 H 6.593991 5.235583 3.947702 3.415750 2.150359 12 H 6.323611 4.510504 3.435242 2.128302 1.084929 13 C 4.794632 2.852846 2.512229 1.457783 2.470947 14 O 5.999736 4.078635 3.663771 2.389817 2.871004 15 H 4.257869 2.451894 2.648622 2.162981 3.426286 16 C 1.493378 2.667829 3.774340 4.772987 6.038568 17 C 2.539478 3.574016 4.416318 5.167003 6.331964 18 C 3.892563 4.644822 5.569373 6.105511 7.329046 19 H 4.711135 5.466044 6.251070 6.673312 7.797869 20 H 4.202174 5.206226 6.257294 6.921317 8.194061 21 H 4.216654 4.473361 5.405378 5.751235 7.018411 22 H 2.754773 3.279878 3.861699 4.420475 5.492656 23 H 2.781562 4.265793 5.008513 5.876295 6.935788 24 H 2.112830 3.531505 4.704899 5.767170 7.047322 25 H 2.084196 2.250149 3.464158 4.277077 5.635566 26 Br 2.529838 4.625871 5.312118 6.650700 7.579791 27 H 1.072465 2.305360 3.164618 4.549928 5.616634 28 H 1.050543 2.351316 2.787091 4.026763 4.952609 6 7 8 9 10 6 C 0.000000 7 C 1.404673 0.000000 8 C 2.431530 1.379081 0.000000 9 H 3.408332 2.136130 1.084138 0.000000 10 H 2.158269 1.086357 2.126560 2.440038 0.000000 11 H 1.083616 2.167496 3.409616 4.296240 2.492348 12 H 2.152421 3.390188 3.870717 4.954619 4.293936 13 C 3.751681 4.244331 3.784507 4.670511 5.330678 14 O 4.251404 5.044579 4.824857 5.781474 6.112276 15 H 4.591451 4.821901 4.064854 4.766248 5.889648 16 C 6.494616 5.809603 4.504235 4.291537 6.495307 17 C 6.834704 6.289097 5.143639 5.064121 6.980656 18 C 8.017415 7.620040 6.486991 6.490261 8.386304 19 H 8.479944 8.151585 7.119150 7.166807 8.896954 20 H 8.843050 8.342000 7.128118 7.003149 9.065989 21 H 7.865009 7.616390 6.507048 6.648833 8.479121 22 H 6.033319 5.631281 4.623917 4.736621 6.374396 23 H 7.262727 6.585212 5.480447 5.245385 7.139313 24 H 7.463401 6.691885 5.347464 4.983791 7.309050 25 H 6.277463 5.761170 4.471884 4.452820 6.569963 26 Br 7.457581 6.311994 5.154560 4.351529 6.502021 27 H 5.694288 4.678666 3.323477 2.714073 5.149229 28 H 4.988019 4.057024 2.860396 2.482788 4.552762 11 12 13 14 15 11 H 0.000000 12 H 2.500075 0.000000 13 C 4.620657 2.632533 0.000000 14 O 4.919208 2.531179 1.227177 0.000000 15 H 5.544329 3.719587 1.103073 2.017950 0.000000 16 C 7.551161 6.832365 4.846304 5.958689 4.053289 17 C 7.829181 7.022877 5.132409 6.106590 4.417334 18 C 9.009877 7.877947 5.725978 6.528519 4.873039 19 H 9.415825 8.280484 6.277011 6.971940 5.520895 20 H 9.862908 8.790302 6.559318 7.402485 5.632248 21 H 8.862392 7.465926 5.138400 5.837300 4.215853 22 H 6.987866 6.128326 4.411680 5.329421 3.857283 23 H 8.214810 7.686827 6.023887 7.019867 5.395676 24 H 8.524177 7.857520 5.810091 6.914340 4.948627 25 H 7.352862 6.342701 4.115205 5.188660 3.201767 26 Br 8.377323 8.574065 7.283456 8.476010 6.762172 27 H 6.718166 6.599399 5.154079 6.379398 4.640454 28 H 5.966528 5.913513 4.737945 5.910786 4.401908 16 17 18 19 20 16 C 0.000000 17 C 1.528644 0.000000 18 C 2.544808 1.529611 0.000000 19 H 3.497291 2.180915 1.093527 0.000000 20 H 2.787749 2.177118 1.094410 1.765012 0.000000 21 H 2.837217 2.180967 1.094308 1.766269 1.766438 22 H 2.146943 1.094942 2.157819 2.525415 3.074241 23 H 2.145699 1.093078 2.163348 2.491933 2.543311 24 H 1.092096 2.166305 2.793984 3.784183 2.591394 25 H 1.095620 2.160767 2.780026 3.796413 3.106017 26 Br 3.159715 3.688365 4.898096 5.505456 4.822417 27 H 2.234389 3.527159 4.767192 5.661702 4.936121 28 H 2.214627 2.703996 4.204946 4.839072 4.687170 21 22 23 24 25 21 H 0.000000 22 H 2.501268 0.000000 23 H 3.079399 1.759940 0.000000 24 H 3.193196 3.058721 2.502159 0.000000 25 H 2.629470 2.495342 3.054628 1.761174 0.000000 26 Br 5.645829 4.262213 3.122611 2.965807 4.153131 27 H 5.015845 3.800282 3.753734 2.509783 2.588692 28 H 4.598030 2.593626 2.766959 2.976955 2.820871 26 27 28 26 Br 0.000000 27 H 2.667500 0.000000 28 H 2.689934 1.835447 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.234536 -0.097628 -0.490875 2 8 0 -0.801376 0.258422 -1.003727 3 6 0 -1.745169 -0.416518 -0.444336 4 6 0 -3.021323 0.181775 -0.129788 5 6 0 -4.046560 -0.585393 0.441361 6 6 0 -3.871977 -1.921204 0.745571 7 6 0 -2.631401 -2.514248 0.458561 8 6 0 -1.601770 -1.799644 -0.116821 9 1 0 -0.665377 -2.294942 -0.347481 10 1 0 -2.474627 -3.564966 0.685687 11 1 0 -4.670306 -2.500770 1.193900 12 1 0 -4.986490 -0.082633 0.643434 13 6 0 -3.250972 1.594098 -0.408601 14 8 0 -4.301985 2.197634 -0.216042 15 1 0 -2.380960 2.125617 -0.829716 16 6 0 1.587482 1.352555 -0.541615 17 6 0 1.711970 2.019082 0.828421 18 6 0 2.022163 3.513665 0.729881 19 1 0 2.160346 3.958646 1.719173 20 1 0 2.939247 3.687919 0.158633 21 1 0 1.213257 4.056631 0.231515 22 1 0 0.774166 1.875889 1.375154 23 1 0 2.495657 1.510618 1.395975 24 1 0 2.515723 1.465892 -1.105704 25 1 0 0.794829 1.840135 -1.119846 26 35 0 3.503415 -1.099032 0.008587 27 1 0 1.264427 -0.691960 -1.383096 28 1 0 0.905609 -0.527645 0.409421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6838402 0.2168364 0.1723562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1101.9643559840 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.54D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999919 0.004443 0.003408 -0.011464 Ang= 1.46 deg. 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. SCF Done: E(RB3LYP) = -3152.43157373 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0017 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 0.002040981 -0.015467191 -0.013401863 2 8 -0.002242519 0.000396756 0.001049155 3 6 0.000131682 -0.001259977 0.002084830 4 6 0.000230242 -0.000335511 -0.001507856 5 6 0.000341938 0.001295844 0.000611597 6 6 -0.000569956 -0.001173192 0.000472684 7 6 0.000243835 0.000351525 -0.001614993 8 6 0.001235242 0.002138272 0.001426238 9 1 -0.000833332 -0.000721467 0.000131198 10 1 0.000074664 0.000118973 0.000326241 11 1 0.000058614 0.000000197 0.000006511 12 1 0.000038088 0.000157288 0.000049129 13 6 0.001277792 -0.000016260 -0.000217267 14 8 -0.000362133 0.000352999 -0.000165123 15 1 -0.000215292 0.000000820 -0.000342301 16 6 0.000207356 -0.002428915 -0.000933420 17 6 0.000472554 -0.000111209 0.000120012 18 6 0.000058021 0.000098258 -0.000092155 19 1 0.000020998 0.000016781 0.000230206 20 1 -0.000078173 0.000135085 -0.000057187 21 1 0.000154608 0.000008683 -0.000197516 22 1 -0.000364135 0.000213752 0.000115887 23 1 -0.000055717 0.000009136 -0.000102818 24 1 -0.000650793 -0.000603735 -0.000133877 25 1 -0.000393885 0.000078034 -0.000548326 26 35 -0.000285965 0.000061575 0.001508310 27 1 -0.000616185 0.000891937 0.001277352 28 1 0.000081472 0.015791542 0.009905353 ------------------------------------------------------------------- Cartesian Forces: Max 0.015791542 RMS 0.003119807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017304610 RMS 0.001629058 Search for a saddle point. Step number 24 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01095 -0.00012 0.00157 0.00356 0.00648 Eigenvalues --- 0.01333 0.01591 0.01656 0.01902 0.01994 Eigenvalues --- 0.02051 0.02136 0.02174 0.02205 0.02216 Eigenvalues --- 0.02288 0.02661 0.03211 0.03547 0.03577 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06801 Eigenvalues --- 0.07083 0.07925 0.08206 0.08268 0.10743 Eigenvalues --- 0.11874 0.12051 0.12159 0.15981 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16040 0.17479 0.19426 0.21443 0.21904 Eigenvalues --- 0.21998 0.22005 0.22096 0.22466 0.24447 Eigenvalues --- 0.24979 0.25139 0.29203 0.29285 0.31252 Eigenvalues --- 0.33416 0.33475 0.34278 0.34331 0.34348 Eigenvalues --- 0.34354 0.34437 0.34572 0.34589 0.35200 Eigenvalues --- 0.35396 0.35538 0.35564 0.36968 0.37632 Eigenvalues --- 0.37733 0.38925 0.42801 0.44013 0.47706 Eigenvalues --- 0.48911 0.70409 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 0.58683 -0.39874 0.23234 0.22366 0.20779 D10 R7 D12 D3 D11 1 -0.18279 0.18272 -0.16691 0.16087 -0.15824 RFO step: Lambda0=4.174826059D-04 Lambda=-2.09263166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12789799 RMS(Int)= 0.04050247 Iteration 2 RMS(Cart)= 0.12154494 RMS(Int)= 0.00590982 Iteration 3 RMS(Cart)= 0.01135379 RMS(Int)= 0.00122651 Iteration 4 RMS(Cart)= 0.00008962 RMS(Int)= 0.00122622 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00122622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02415 -0.00021 0.00000 0.00029 -0.00092 4.02323 R2 2.82207 0.00237 0.00000 0.00368 0.00368 2.82576 R3 4.78070 -0.00118 0.00000 -0.00764 -0.00764 4.77306 R4 2.02667 -0.00120 0.00000 0.00049 0.00049 2.02716 R5 1.98524 0.01730 0.00000 0.02345 0.02569 2.01093 R6 2.43416 0.00200 0.00000 0.00167 0.00167 2.43583 R7 4.44334 0.00173 0.00000 -0.01264 -0.01256 4.43079 R8 2.72898 -0.00180 0.00000 -0.00210 -0.00210 2.72688 R9 2.69964 0.00130 0.00000 0.00346 0.00346 2.70310 R10 2.64958 0.00102 0.00000 0.00146 0.00145 2.65102 R11 2.75481 -0.00079 0.00000 -0.00170 -0.00170 2.75311 R12 2.60989 -0.00070 0.00000 -0.00173 -0.00173 2.60816 R13 2.05022 -0.00001 0.00000 -0.00009 -0.00009 2.05013 R14 2.65445 0.00059 0.00000 0.00107 0.00108 2.65552 R15 2.04774 0.00003 0.00000 0.00004 0.00004 2.04778 R16 2.60608 -0.00064 0.00000 -0.00149 -0.00149 2.60460 R17 2.05292 0.00007 0.00000 -0.00002 -0.00002 2.05290 R18 2.04872 -0.00046 0.00000 -0.00207 -0.00207 2.04665 R19 2.31903 -0.00022 0.00000 0.00020 0.00020 2.31923 R20 2.08451 0.00034 0.00000 0.00060 0.00060 2.08511 R21 2.88872 -0.00007 0.00000 -0.00037 -0.00037 2.88835 R22 2.06376 0.00034 0.00000 0.00007 0.00007 2.06383 R23 2.07042 -0.00049 0.00000 -0.00117 -0.00117 2.06925 R24 2.89055 -0.00029 0.00000 -0.00050 -0.00050 2.89005 R25 2.06914 0.00016 0.00000 -0.00023 -0.00023 2.06891 R26 2.06562 0.00008 0.00000 0.00065 0.00065 2.06627 R27 2.06647 0.00004 0.00000 0.00017 0.00017 2.06664 R28 2.06814 0.00001 0.00000 -0.00011 -0.00011 2.06803 R29 2.06794 -0.00010 0.00000 0.00003 0.00003 2.06798 A1 1.62623 0.00243 0.00000 -0.00726 -0.00753 1.61871 A2 2.90088 -0.00121 0.00000 0.01153 0.01045 2.91132 A3 1.48965 -0.00060 0.00000 0.01342 0.01330 1.50295 A4 1.75090 -0.00114 0.00000 0.00239 0.00157 1.75247 A5 2.09820 -0.00025 0.00000 0.00271 0.00280 2.10100 A6 2.09509 0.00296 0.00000 0.00809 0.00836 2.10345 A7 1.49060 0.00019 0.00000 0.01677 0.01659 1.50719 A8 1.52036 0.00150 0.00000 -0.01499 -0.01381 1.50655 A9 2.08845 -0.00276 0.00000 -0.01113 -0.01153 2.07692 A10 2.10401 0.00244 0.00000 0.03570 0.02673 2.13074 A11 1.66669 -0.00190 0.00000 0.07462 0.08432 1.75101 A12 2.12350 0.00027 0.00000 -0.00633 -0.00633 2.11717 A13 2.13332 0.00016 0.00000 0.00833 0.00833 2.14164 A14 2.02626 -0.00043 0.00000 -0.00188 -0.00191 2.02435 A15 2.10391 0.00028 0.00000 0.00115 0.00112 2.10502 A16 2.09316 -0.00097 0.00000 -0.00212 -0.00211 2.09105 A17 2.08612 0.00069 0.00000 0.00098 0.00099 2.08711 A18 2.12529 -0.00004 0.00000 0.00042 0.00040 2.12569 A19 2.04408 0.00019 0.00000 -0.00023 -0.00022 2.04386 A20 2.11379 -0.00015 0.00000 -0.00016 -0.00015 2.11364 A21 2.06575 0.00025 0.00000 -0.00023 -0.00024 2.06551 A22 2.11217 -0.00011 0.00000 0.00049 0.00049 2.11266 A23 2.10527 -0.00014 0.00000 -0.00026 -0.00026 2.10501 A24 2.12453 -0.00071 0.00000 -0.00040 -0.00040 2.12413 A25 2.08642 -0.00000 0.00000 -0.00091 -0.00092 2.08550 A26 2.07220 0.00071 0.00000 0.00134 0.00134 2.07355 A27 2.12045 0.00066 0.00000 0.00122 0.00120 2.12165 A28 2.07173 -0.00129 0.00000 0.00029 0.00028 2.07201 A29 2.09081 0.00063 0.00000 -0.00137 -0.00138 2.08944 A30 2.19122 0.00003 0.00000 0.00018 0.00018 2.19140 A31 1.99939 -0.00015 0.00000 -0.00026 -0.00026 1.99913 A32 2.09257 0.00012 0.00000 0.00008 0.00008 2.09265 A33 1.99567 -0.00108 0.00000 -0.00556 -0.00556 1.99012 A34 1.89569 0.00084 0.00000 0.00215 0.00214 1.89783 A35 1.85365 0.00054 0.00000 0.00506 0.00506 1.85871 A36 1.92672 -0.00005 0.00000 -0.00140 -0.00140 1.92533 A37 1.91546 0.00017 0.00000 0.00093 0.00094 1.91640 A38 1.87145 -0.00036 0.00000 -0.00071 -0.00072 1.87073 A39 1.96581 -0.00016 0.00000 0.00041 0.00041 1.96622 A40 1.89731 0.00020 0.00000 -0.00002 -0.00003 1.89729 A41 1.89749 0.00013 0.00000 -0.00044 -0.00044 1.89705 A42 1.91096 -0.00002 0.00000 0.00142 0.00142 1.91238 A43 1.92045 -0.00007 0.00000 -0.00214 -0.00214 1.91831 A44 1.86917 -0.00007 0.00000 0.00080 0.00080 1.86997 A45 1.94437 -0.00005 0.00000 0.00028 0.00028 1.94465 A46 1.93814 -0.00003 0.00000 0.00023 0.00023 1.93837 A47 1.94362 -0.00009 0.00000 -0.00106 -0.00106 1.94256 A48 1.87710 0.00007 0.00000 0.00064 0.00064 1.87774 A49 1.87917 0.00007 0.00000 -0.00003 -0.00003 1.87914 A50 1.87833 0.00004 0.00000 -0.00002 -0.00002 1.87831 D1 -2.46156 -0.00000 0.00000 -0.34064 -0.34007 -2.80163 D2 0.88712 -0.00189 0.00000 -0.46962 -0.47033 0.41679 D3 1.72582 0.00041 0.00000 -0.34403 -0.34352 1.38231 D4 1.79016 -0.00073 0.00000 -0.06239 -0.06208 1.72808 D5 -2.33270 -0.00091 0.00000 -0.06649 -0.06618 -2.39888 D6 -0.32479 -0.00066 0.00000 -0.06371 -0.06340 -0.38819 D7 -1.40127 -0.00052 0.00000 -0.02944 -0.03005 -1.43132 D8 0.75905 -0.00070 0.00000 -0.03354 -0.03415 0.72490 D9 2.76695 -0.00045 0.00000 -0.03076 -0.03137 2.73559 D10 -2.98389 -0.00002 0.00000 -0.05101 -0.05101 -3.03490 D11 -0.82356 -0.00021 0.00000 -0.05511 -0.05511 -0.87867 D12 1.18434 0.00005 0.00000 -0.05233 -0.05233 1.13201 D13 0.21564 0.00119 0.00000 -0.04395 -0.04364 0.17200 D14 2.37596 0.00101 0.00000 -0.04805 -0.04774 2.32822 D15 -1.89932 0.00127 0.00000 -0.04527 -0.04496 -1.94428 D16 2.51757 0.00066 0.00000 0.43230 0.42960 2.94717 D17 -0.64038 0.00068 0.00000 0.44098 0.43829 -0.20208 D18 2.35587 0.00054 0.00000 0.28739 0.29007 2.64595 D19 -0.80208 0.00056 0.00000 0.29607 0.29877 -0.50331 D20 3.10694 0.00016 0.00000 0.02457 0.02453 3.13147 D21 -0.03287 0.00013 0.00000 0.02237 0.02234 -0.01054 D22 -0.01925 0.00014 0.00000 0.01630 0.01630 -0.00295 D23 3.12413 0.00011 0.00000 0.01410 0.01410 3.13823 D24 -3.11949 -0.00004 0.00000 -0.01583 -0.01586 -3.13535 D25 0.00084 0.00014 0.00000 -0.00832 -0.00835 -0.00750 D26 0.00660 -0.00002 0.00000 -0.00765 -0.00765 -0.00104 D27 3.12693 0.00017 0.00000 -0.00014 -0.00013 3.12681 D28 0.02118 -0.00018 0.00000 -0.01497 -0.01499 0.00619 D29 -3.12859 -0.00007 0.00000 -0.00959 -0.00960 -3.13819 D30 -3.12219 -0.00015 0.00000 -0.01278 -0.01280 -3.13499 D31 0.01123 -0.00004 0.00000 -0.00741 -0.00742 0.00382 D32 3.10684 0.00047 0.00000 0.02266 0.02266 3.12950 D33 -0.03169 -0.00014 0.00000 0.02230 0.02230 -0.00939 D34 -0.03298 0.00044 0.00000 0.02049 0.02049 -0.01250 D35 3.11166 -0.00017 0.00000 0.02013 0.02013 3.13179 D36 -0.00916 0.00011 0.00000 0.00403 0.00402 -0.00514 D37 3.13327 0.00009 0.00000 0.00535 0.00536 3.13862 D38 3.14093 -0.00001 0.00000 -0.00156 -0.00158 3.13935 D39 0.00017 -0.00002 0.00000 -0.00023 -0.00024 -0.00007 D40 -0.00396 0.00002 0.00000 0.00499 0.00499 0.00103 D41 -3.13668 -0.00007 0.00000 0.00035 0.00036 -3.13633 D42 3.13680 0.00004 0.00000 0.00366 0.00366 3.14046 D43 0.00408 -0.00005 0.00000 -0.00097 -0.00097 0.00311 D44 0.00492 -0.00006 0.00000 -0.00287 -0.00287 0.00205 D45 -3.11518 -0.00022 0.00000 -0.01048 -0.01049 -3.12567 D46 3.13771 0.00002 0.00000 0.00172 0.00172 3.13943 D47 0.01760 -0.00014 0.00000 -0.00589 -0.00589 0.01171 D48 -3.10387 -0.00002 0.00000 -0.01449 -0.01448 -3.11835 D49 -0.98291 -0.00002 0.00000 -0.01243 -0.01243 -0.99534 D50 1.04620 0.00008 0.00000 -0.01174 -0.01173 1.03447 D51 1.03573 -0.00030 0.00000 -0.01216 -0.01217 1.02356 D52 -3.12650 -0.00030 0.00000 -0.01011 -0.01011 -3.13662 D53 -1.09739 -0.00020 0.00000 -0.00941 -0.00942 -1.10680 D54 -1.02339 0.00007 0.00000 -0.01102 -0.01102 -1.03441 D55 1.09757 0.00007 0.00000 -0.00897 -0.00897 1.08860 D56 3.12668 0.00017 0.00000 -0.00827 -0.00827 3.11841 D57 -3.08789 -0.00010 0.00000 -0.03629 -0.03629 -3.12419 D58 -0.99596 -0.00007 0.00000 -0.03514 -0.03514 -1.03111 D59 1.09702 -0.00010 0.00000 -0.03572 -0.03572 1.06129 D60 1.08210 -0.00023 0.00000 -0.03753 -0.03753 1.04457 D61 -3.10915 -0.00020 0.00000 -0.03638 -0.03638 3.13765 D62 -1.01617 -0.00023 0.00000 -0.03696 -0.03696 -1.05313 D63 -0.96778 -0.00009 0.00000 -0.03809 -0.03809 -1.00587 D64 1.12415 -0.00006 0.00000 -0.03694 -0.03694 1.08721 D65 -3.06605 -0.00008 0.00000 -0.03752 -0.03752 -3.10357 Item Value Threshold Converged? Maximum Force 0.017305 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.905023 0.001800 NO RMS Displacement 0.239764 0.001200 NO Predicted change in Energy=-1.582663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495271 -0.676963 -0.325137 2 8 0 0.959585 -1.418024 1.615967 3 6 0 1.575301 -0.701715 2.493055 4 6 0 1.673565 -1.122713 3.869774 5 6 0 2.357610 -0.337513 4.809755 6 6 0 2.951601 0.859114 4.463131 7 6 0 2.864558 1.284727 3.126724 8 6 0 2.206068 0.541109 2.171152 9 1 0 2.171380 0.892461 1.147274 10 1 0 3.329656 2.221315 2.832377 11 1 0 3.474724 1.457418 5.199778 12 1 0 2.399235 -0.709612 5.827980 13 6 0 1.057179 -2.374040 4.290204 14 8 0 1.085793 -2.837349 5.426313 15 1 0 0.533249 -2.919480 3.486795 16 6 0 -0.558748 -1.714072 -0.547499 17 6 0 -1.982089 -1.219842 -0.290601 18 6 0 -3.031404 -2.313370 -0.495637 19 1 0 -4.042577 -1.933863 -0.323869 20 1 0 -2.994894 -2.707064 -1.516068 21 1 0 -2.870656 -3.151917 0.188869 22 1 0 -2.042576 -0.841167 0.734862 23 1 0 -2.186448 -0.377886 -0.957626 24 1 0 -0.467583 -2.093887 -1.567391 25 1 0 -0.326383 -2.543490 0.128592 26 35 0 0.388873 0.560682 -2.524355 27 1 0 1.519323 -0.883243 -0.569079 28 1 0 0.250879 0.252684 0.131394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.129001 0.000000 3 C 3.018159 1.288987 0.000000 4 C 4.379994 2.382566 1.443001 0.000000 5 C 5.472719 3.649967 2.472196 1.402862 0.000000 6 C 5.596481 4.154495 2.865587 2.431684 1.380178 7 C 4.623537 3.635405 2.451463 2.786818 2.391915 8 C 3.262206 2.387499 1.430419 2.436632 2.785169 9 H 2.727715 2.650747 2.169755 3.423559 3.867983 10 H 5.138448 4.510174 3.425931 3.873158 3.376759 11 H 6.630039 5.238110 3.949179 3.416162 2.149847 12 H 6.441040 4.507271 3.435208 2.128807 1.084883 13 C 4.949463 2.841660 2.508957 1.456884 2.471537 14 O 6.172129 4.068065 3.661224 2.389198 2.871731 15 H 4.422800 2.436418 2.644216 2.162260 3.427108 16 C 1.495325 2.659618 3.850195 4.984499 6.253018 17 C 2.536380 3.511086 4.546671 5.539130 6.754637 18 C 3.891573 4.603098 5.722887 6.527726 7.816180 19 H 4.708702 5.389869 6.404202 7.135747 8.358518 20 H 4.209618 5.206647 6.401654 7.301505 8.618591 21 H 4.209402 4.440016 5.574881 6.190047 7.523844 22 H 2.755219 3.181522 4.024888 4.869974 6.018311 23 H 2.771481 4.195568 5.114960 6.225613 7.342533 24 H 2.116119 3.553501 4.753813 5.923720 7.192674 25 H 2.089236 2.265540 3.549538 4.473795 5.829531 26 Br 2.525796 4.624203 5.308075 6.735662 7.646689 27 H 1.072726 2.318129 3.068020 4.447983 5.471052 28 H 1.064139 2.344672 2.870960 4.229803 5.164660 6 7 8 9 10 6 C 0.000000 7 C 1.405242 0.000000 8 C 2.431072 1.378294 0.000000 9 H 3.406577 2.133680 1.083042 0.000000 10 H 2.158211 1.086348 2.126678 2.438653 0.000000 11 H 1.083640 2.167874 3.409059 4.294261 2.491821 12 H 2.151470 3.389793 3.869626 4.952531 4.292977 13 C 3.751269 4.243451 3.782647 4.667921 5.329793 14 O 4.251212 5.044168 4.823388 5.779288 6.111752 15 H 4.591235 4.820790 4.062624 4.763164 5.888627 16 C 6.637036 5.849080 4.485657 4.137617 6.483095 17 C 7.159701 6.437465 5.167382 4.876537 7.057562 18 C 8.393473 7.799370 6.533830 6.328150 8.491297 19 H 8.923823 8.365072 7.169113 6.983240 9.032011 20 H 9.155831 8.474850 7.155154 6.836692 9.121284 21 H 8.261741 7.823521 6.583389 6.534345 8.619955 22 H 6.460089 5.858361 4.693037 4.575257 6.529873 23 H 7.570623 6.705137 5.470650 5.003504 7.179650 24 H 7.535133 6.674797 5.297955 4.822013 7.238643 25 H 6.411795 5.816024 4.483314 4.368328 6.586382 26 Br 7.448597 6.211920 5.034916 4.094908 6.332495 27 H 5.514559 4.490959 3.163742 2.554245 4.948281 28 H 5.140584 4.107120 2.840171 2.264874 4.544193 11 12 13 14 15 11 H 0.000000 12 H 2.499467 0.000000 13 C 4.620814 2.633664 0.000000 14 O 4.919689 2.532534 1.227281 0.000000 15 H 5.544712 3.721098 1.103392 2.018361 0.000000 16 C 7.704443 7.099672 5.142971 6.297039 4.349827 17 C 8.190774 7.542769 5.617214 6.686654 4.846072 18 C 9.433255 8.488345 6.294797 7.231553 5.379023 19 H 9.925789 8.991161 6.891367 7.757646 6.035792 20 H 10.212809 9.328530 7.088229 8.053921 6.125484 21 H 9.306935 8.095442 5.731835 6.571398 4.745199 22 H 7.460534 6.759204 4.959702 5.981735 4.304346 23 H 8.563343 8.196522 6.484248 7.583614 5.797356 24 H 8.599310 8.051483 6.059274 7.202612 5.218052 25 H 7.494838 6.578382 4.388846 5.490578 3.486813 26 Br 8.365934 8.684279 7.449661 8.674413 6.947395 27 H 6.525488 6.459625 5.103791 6.320697 4.644214 28 H 6.126425 6.163808 4.984526 6.187209 4.626129 16 17 18 19 20 16 C 0.000000 17 C 1.528450 0.000000 18 C 2.544774 1.529349 0.000000 19 H 3.497911 2.180951 1.093618 0.000000 20 H 2.803384 2.177011 1.094353 1.765452 0.000000 21 H 2.820382 2.179990 1.094325 1.766339 1.766391 22 H 2.146662 1.094818 2.158539 2.512946 3.074925 23 H 2.145461 1.093424 2.161824 2.503583 2.527946 24 H 1.092131 2.165150 2.787474 3.788474 2.601138 25 H 1.095001 2.160817 2.785634 3.792950 3.138888 26 Br 3.159185 3.712328 4.906544 5.540997 4.810892 27 H 2.238107 3.528560 4.770721 5.665569 4.959967 28 H 2.232604 2.707869 4.213215 4.839630 4.691405 21 22 23 24 25 21 H 0.000000 22 H 2.514635 0.000000 23 H 3.078610 1.760637 0.000000 24 H 3.158898 3.057822 2.504191 0.000000 25 H 2.616705 2.492144 3.054432 1.760238 0.000000 26 Br 5.636444 4.301118 3.157187 2.948904 4.145552 27 H 4.999328 3.793304 3.760199 2.531814 2.578720 28 H 4.619371 2.611631 2.743018 2.984704 2.855140 26 27 28 26 Br 0.000000 27 H 2.680661 0.000000 28 H 2.677109 1.841180 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.233088 -0.032166 -0.369858 2 8 0 -0.812872 0.520701 -0.572423 3 6 0 -1.771991 -0.255978 -0.200474 4 6 0 -3.132720 0.217794 -0.121675 5 6 0 -4.167210 -0.643483 0.273363 6 6 0 -3.928845 -1.961585 0.606046 7 6 0 -2.609142 -2.439249 0.535855 8 6 0 -1.564760 -1.627719 0.148067 9 1 0 -0.562197 -2.033416 0.090985 10 1 0 -2.401138 -3.475047 0.788857 11 1 0 -4.736794 -2.615596 0.912254 12 1 0 -5.168979 -0.228631 0.309804 13 6 0 -3.437701 1.603001 -0.454390 14 8 0 -4.554125 2.112372 -0.435443 15 1 0 -2.561874 2.208155 -0.744542 16 6 0 1.700592 1.384476 -0.472637 17 6 0 2.002466 2.039483 0.874952 18 6 0 2.446511 3.496294 0.735546 19 1 0 2.673842 3.939455 1.709163 20 1 0 3.346384 3.575740 0.117868 21 1 0 1.668059 4.106025 0.266731 22 1 0 1.104677 1.987886 1.499402 23 1 0 2.780025 1.459882 1.379967 24 1 0 2.582468 1.417084 -1.116051 25 1 0 0.906157 1.937724 -0.984317 26 35 0 3.446072 -1.227329 -0.137633 27 1 0 1.086051 -0.620459 -1.254749 28 1 0 0.985026 -0.452094 0.575931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6872690 0.2093756 0.1663274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1096.2555186715 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 2.13D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 9.29D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999919 -0.005013 -0.005167 0.010510 Ang= -1.46 deg. 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. SCF Done: E(RB3LYP) = -3152.43286245 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0017 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 0.000719239 -0.006512027 -0.004784256 2 8 -0.000959003 0.001297825 0.000043814 3 6 -0.000025363 -0.000942883 0.000719626 4 6 -0.000345180 -0.000186864 -0.000353627 5 6 0.000190132 0.000543594 0.000084692 6 6 -0.000118886 -0.000444260 0.000263303 7 6 -0.000138699 0.000080852 -0.000581460 8 6 0.000973101 0.000851760 0.000290879 9 1 -0.000064487 -0.000141998 0.000360485 10 1 0.000035365 0.000017686 0.000092948 11 1 0.000027290 -0.000008825 0.000003480 12 1 0.000012149 0.000043538 0.000000429 13 6 0.000625890 0.000040907 -0.000300758 14 8 -0.000192134 0.000108795 0.000045596 15 1 -0.000185750 0.000043908 -0.000113665 16 6 0.000411655 -0.001186845 -0.000225205 17 6 0.000197139 -0.000031333 -0.000012558 18 6 0.000052111 0.000054294 -0.000034047 19 1 0.000005911 0.000021318 0.000080569 20 1 -0.000023975 0.000053920 -0.000019711 21 1 0.000072381 -0.000006844 -0.000063607 22 1 -0.000140525 0.000052972 0.000045336 23 1 -0.000036110 0.000029789 -0.000027701 24 1 -0.000211328 -0.000279020 -0.000034915 25 1 -0.000135612 -0.000008119 -0.000121509 26 35 -0.000231851 0.000118342 0.000829448 27 1 -0.000411721 0.000581883 0.000392572 28 1 -0.000101739 0.005807636 0.003419845 ------------------------------------------------------------------- Cartesian Forces: Max 0.006512027 RMS 0.001206777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006365590 RMS 0.000645069 Search for a saddle point. Step number 25 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01825 0.00102 0.00157 0.00351 0.00652 Eigenvalues --- 0.01333 0.01489 0.01609 0.01659 0.01994 Eigenvalues --- 0.02051 0.02135 0.02171 0.02203 0.02215 Eigenvalues --- 0.02282 0.02498 0.03211 0.03555 0.03594 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06822 Eigenvalues --- 0.07094 0.07929 0.08210 0.08269 0.11861 Eigenvalues --- 0.12048 0.12159 0.12412 0.15980 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16039 0.17631 0.20095 0.21905 0.21999 Eigenvalues --- 0.22014 0.22102 0.22301 0.22469 0.24455 Eigenvalues --- 0.24980 0.25265 0.29203 0.29286 0.31264 Eigenvalues --- 0.33450 0.34278 0.34331 0.34348 0.34354 Eigenvalues --- 0.34437 0.34571 0.34587 0.35200 0.35395 Eigenvalues --- 0.35512 0.35538 0.36385 0.37111 0.37637 Eigenvalues --- 0.37746 0.39061 0.42815 0.44019 0.47707 Eigenvalues --- 0.48916 0.70440 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 0.60627 -0.40186 0.24991 0.21622 0.20937 D13 D10 D12 D11 A8 1 0.19439 -0.18480 -0.16982 -0.16297 0.14455 RFO step: Lambda0=6.537806426D-05 Lambda=-3.60244251D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05659332 RMS(Int)= 0.00113395 Iteration 2 RMS(Cart)= 0.00521931 RMS(Int)= 0.00007679 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00007669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02323 -0.00033 0.00000 -0.02964 -0.02976 3.99347 R2 2.82576 0.00083 0.00000 0.00203 0.00203 2.82778 R3 4.77306 -0.00065 0.00000 0.01000 0.01000 4.78307 R4 2.02716 -0.00059 0.00000 -0.00078 -0.00078 2.02638 R5 2.01093 0.00637 0.00000 0.01550 0.01559 2.02652 R6 2.43583 0.00073 0.00000 0.00173 0.00173 2.43757 R7 4.43079 0.00040 0.00000 -0.02399 -0.02393 4.40685 R8 2.72688 -0.00058 0.00000 -0.00147 -0.00147 2.72541 R9 2.70310 0.00089 0.00000 0.00179 0.00179 2.70489 R10 2.65102 0.00032 0.00000 0.00042 0.00042 2.65144 R11 2.75311 -0.00038 0.00000 -0.00059 -0.00059 2.75252 R12 2.60816 -0.00036 0.00000 -0.00088 -0.00088 2.60728 R13 2.05013 -0.00001 0.00000 -0.00009 -0.00009 2.05005 R14 2.65552 0.00019 0.00000 0.00017 0.00017 2.65570 R15 2.04778 0.00001 0.00000 0.00001 0.00001 2.04779 R16 2.60460 -0.00028 0.00000 -0.00051 -0.00051 2.60409 R17 2.05290 0.00001 0.00000 -0.00010 -0.00010 2.05280 R18 2.04665 -0.00038 0.00000 -0.00134 -0.00134 2.04531 R19 2.31923 -0.00000 0.00000 -0.00011 -0.00011 2.31912 R20 2.08511 0.00015 0.00000 0.00027 0.00027 2.08538 R21 2.88835 -0.00007 0.00000 -0.00031 -0.00031 2.88804 R22 2.06383 0.00011 0.00000 0.00001 0.00001 2.06384 R23 2.06925 -0.00010 0.00000 -0.00036 -0.00036 2.06890 R24 2.89005 -0.00016 0.00000 -0.00047 -0.00047 2.88958 R25 2.06891 0.00007 0.00000 0.00008 0.00008 2.06898 R26 2.06627 0.00005 0.00000 0.00022 0.00022 2.06649 R27 2.06664 0.00001 0.00000 0.00006 0.00006 2.06670 R28 2.06803 -0.00000 0.00000 -0.00007 -0.00007 2.06796 R29 2.06798 -0.00002 0.00000 0.00008 0.00008 2.06806 A1 1.61871 0.00064 0.00000 0.00026 0.00022 1.61892 A2 2.91132 -0.00062 0.00000 0.00196 0.00180 2.91313 A3 1.50295 -0.00009 0.00000 0.00994 0.00996 1.51291 A4 1.75247 -0.00001 0.00000 -0.00134 -0.00142 1.75105 A5 2.10100 -0.00026 0.00000 -0.00054 -0.00055 2.10045 A6 2.10345 0.00167 0.00000 0.01245 0.01251 2.11597 A7 1.50719 -0.00009 0.00000 0.00062 0.00063 1.50782 A8 1.50655 0.00033 0.00000 -0.00956 -0.00941 1.49714 A9 2.07692 -0.00144 0.00000 -0.01135 -0.01145 2.06548 A10 2.13074 0.00207 0.00000 0.01894 0.01836 2.14910 A11 1.75101 0.00034 0.00000 0.03488 0.03550 1.78652 A12 2.11717 -0.00070 0.00000 -0.00543 -0.00542 2.11174 A13 2.14164 0.00102 0.00000 0.00613 0.00614 2.14778 A14 2.02435 -0.00032 0.00000 -0.00072 -0.00072 2.02363 A15 2.10502 0.00019 0.00000 0.00058 0.00058 2.10560 A16 2.09105 -0.00048 0.00000 -0.00129 -0.00129 2.08976 A17 2.08711 0.00029 0.00000 0.00070 0.00071 2.08782 A18 2.12569 0.00006 0.00000 0.00018 0.00017 2.12586 A19 2.04386 0.00002 0.00000 -0.00012 -0.00012 2.04373 A20 2.11364 -0.00007 0.00000 -0.00005 -0.00005 2.11359 A21 2.06551 0.00003 0.00000 -0.00019 -0.00019 2.06532 A22 2.11266 -0.00002 0.00000 0.00013 0.00013 2.11279 A23 2.10501 -0.00002 0.00000 0.00006 0.00006 2.10507 A24 2.12413 -0.00013 0.00000 0.00006 0.00006 2.12419 A25 2.08550 -0.00004 0.00000 -0.00035 -0.00035 2.08515 A26 2.07355 0.00017 0.00000 0.00029 0.00029 2.07384 A27 2.12165 0.00017 0.00000 0.00011 0.00011 2.12176 A28 2.07201 -0.00014 0.00000 0.00160 0.00160 2.07361 A29 2.08944 -0.00003 0.00000 -0.00169 -0.00169 2.08775 A30 2.19140 0.00005 0.00000 -0.00016 -0.00016 2.19123 A31 1.99913 -0.00008 0.00000 -0.00024 -0.00024 1.99889 A32 2.09265 0.00004 0.00000 0.00041 0.00041 2.09306 A33 1.99012 -0.00046 0.00000 -0.00260 -0.00260 1.98752 A34 1.89783 0.00033 0.00000 0.00116 0.00115 1.89898 A35 1.85871 0.00022 0.00000 0.00252 0.00252 1.86124 A36 1.92533 0.00000 0.00000 -0.00075 -0.00075 1.92458 A37 1.91640 0.00007 0.00000 0.00014 0.00015 1.91654 A38 1.87073 -0.00015 0.00000 -0.00024 -0.00025 1.87048 A39 1.96622 -0.00008 0.00000 -0.00019 -0.00019 1.96602 A40 1.89729 0.00007 0.00000 0.00030 0.00030 1.89759 A41 1.89705 0.00008 0.00000 0.00015 0.00015 1.89721 A42 1.91238 -0.00001 0.00000 0.00020 0.00020 1.91259 A43 1.91831 -0.00003 0.00000 -0.00073 -0.00073 1.91758 A44 1.86997 -0.00003 0.00000 0.00030 0.00030 1.87027 A45 1.94465 -0.00004 0.00000 -0.00019 -0.00019 1.94446 A46 1.93837 -0.00001 0.00000 -0.00014 -0.00014 1.93823 A47 1.94256 -0.00003 0.00000 -0.00010 -0.00010 1.94246 A48 1.87774 0.00003 0.00000 0.00031 0.00031 1.87805 A49 1.87914 0.00004 0.00000 0.00014 0.00014 1.87928 A50 1.87831 0.00002 0.00000 0.00002 0.00002 1.87832 D1 -2.80163 -0.00021 0.00000 -0.10119 -0.10109 -2.90272 D2 0.41679 -0.00083 0.00000 -0.15020 -0.15025 0.26654 D3 1.38231 0.00008 0.00000 -0.10079 -0.10072 1.28159 D4 1.72808 -0.00028 0.00000 -0.01966 -0.01964 1.70844 D5 -2.39888 -0.00035 0.00000 -0.02158 -0.02156 -2.42044 D6 -0.38819 -0.00025 0.00000 -0.02000 -0.01998 -0.40817 D7 -1.43132 -0.00019 0.00000 -0.00816 -0.00820 -1.43952 D8 0.72490 -0.00025 0.00000 -0.01008 -0.01012 0.71478 D9 2.73559 -0.00015 0.00000 -0.00850 -0.00854 2.72705 D10 -3.03490 -0.00002 0.00000 -0.00799 -0.00799 -3.04288 D11 -0.87867 -0.00009 0.00000 -0.00991 -0.00991 -0.88858 D12 1.13201 0.00002 0.00000 -0.00833 -0.00833 1.12369 D13 0.17200 0.00054 0.00000 -0.01770 -0.01768 0.15432 D14 2.32822 0.00047 0.00000 -0.01962 -0.01960 2.30862 D15 -1.94428 0.00058 0.00000 -0.01804 -0.01802 -1.96230 D16 2.94717 0.00009 0.00000 0.11447 0.11441 3.06158 D17 -0.20208 0.00002 0.00000 0.11267 0.11261 -0.08948 D18 2.64595 -0.00035 0.00000 0.07564 0.07570 2.72165 D19 -0.50331 -0.00042 0.00000 0.07384 0.07390 -0.42941 D20 3.13147 -0.00000 0.00000 0.00434 0.00435 3.13582 D21 -0.01054 -0.00002 0.00000 0.00309 0.00309 -0.00744 D22 -0.00295 0.00006 0.00000 0.00600 0.00599 0.00305 D23 3.13823 0.00005 0.00000 0.00474 0.00474 -3.14021 D24 -3.13535 0.00004 0.00000 -0.00208 -0.00207 -3.13743 D25 -0.00750 0.00007 0.00000 -0.00084 -0.00083 -0.00834 D26 -0.00104 -0.00004 0.00000 -0.00381 -0.00381 -0.00486 D27 3.12681 -0.00001 0.00000 -0.00257 -0.00257 3.12423 D28 0.00619 -0.00006 0.00000 -0.00496 -0.00497 0.00122 D29 -3.13819 -0.00002 0.00000 -0.00307 -0.00307 -3.14126 D30 -3.13499 -0.00005 0.00000 -0.00371 -0.00371 -3.13870 D31 0.00382 -0.00001 0.00000 -0.00182 -0.00182 0.00199 D32 3.12950 0.00022 0.00000 0.00805 0.00805 3.13755 D33 -0.00939 -0.00014 0.00000 0.00395 0.00395 -0.00544 D34 -0.01250 0.00021 0.00000 0.00681 0.00681 -0.00569 D35 3.13179 -0.00015 0.00000 0.00271 0.00271 3.13451 D36 -0.00514 0.00003 0.00000 0.00135 0.00135 -0.00379 D37 3.13862 0.00004 0.00000 0.00216 0.00216 3.14078 D38 3.13935 -0.00001 0.00000 -0.00061 -0.00062 3.13874 D39 -0.00007 -0.00001 0.00000 0.00019 0.00019 0.00012 D40 0.00103 -0.00001 0.00000 0.00094 0.00094 0.00197 D41 -3.13633 -0.00001 0.00000 0.00084 0.00084 -3.13548 D42 3.14046 -0.00001 0.00000 0.00014 0.00014 3.14060 D43 0.00311 -0.00001 0.00000 0.00004 0.00004 0.00314 D44 0.00205 0.00001 0.00000 0.00043 0.00043 0.00248 D45 -3.12567 -0.00002 0.00000 -0.00085 -0.00084 -3.12651 D46 3.13943 0.00001 0.00000 0.00053 0.00053 3.13995 D47 0.01171 -0.00002 0.00000 -0.00075 -0.00075 0.01096 D48 -3.11835 -0.00002 0.00000 -0.01301 -0.01300 -3.13136 D49 -0.99534 -0.00003 0.00000 -0.01266 -0.01266 -1.00800 D50 1.03447 0.00002 0.00000 -0.01205 -0.01205 1.02242 D51 1.02356 -0.00012 0.00000 -0.01206 -0.01206 1.01150 D52 -3.13662 -0.00013 0.00000 -0.01172 -0.01172 3.13485 D53 -1.10680 -0.00008 0.00000 -0.01111 -0.01111 -1.11792 D54 -1.03441 0.00002 0.00000 -0.01140 -0.01140 -1.04581 D55 1.08860 0.00001 0.00000 -0.01106 -0.01106 1.07755 D56 3.11841 0.00005 0.00000 -0.01045 -0.01045 3.10796 D57 -3.12419 -0.00005 0.00000 -0.00755 -0.00755 -3.13174 D58 -1.03111 -0.00004 0.00000 -0.00739 -0.00739 -1.03849 D59 1.06129 -0.00005 0.00000 -0.00753 -0.00753 1.05376 D60 1.04457 -0.00008 0.00000 -0.00795 -0.00795 1.03662 D61 3.13765 -0.00007 0.00000 -0.00779 -0.00779 3.12987 D62 -1.05313 -0.00008 0.00000 -0.00793 -0.00793 -1.06106 D63 -1.00587 -0.00002 0.00000 -0.00801 -0.00801 -1.01388 D64 1.08721 -0.00002 0.00000 -0.00784 -0.00784 1.07937 D65 -3.10357 -0.00002 0.00000 -0.00799 -0.00799 -3.11156 Item Value Threshold Converged? Maximum Force 0.006366 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.210121 0.001800 NO RMS Displacement 0.055547 0.001200 NO Predicted change in Energy=-1.628945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472037 -0.675922 -0.302947 2 8 0 0.857676 -1.342509 1.664992 3 6 0 1.528563 -0.652954 2.524224 4 6 0 1.681469 -1.107357 3.884425 5 6 0 2.418630 -0.354813 4.811201 6 6 0 3.019905 0.837844 4.465300 7 6 0 2.884045 1.294484 3.143186 8 6 0 2.170555 0.585021 2.201621 9 1 0 2.099389 0.961153 1.189247 10 1 0 3.354718 2.228365 2.849300 11 1 0 3.585915 1.409682 5.191189 12 1 0 2.496940 -0.750454 5.818279 13 6 0 1.063402 -2.358463 4.301947 14 8 0 1.127907 -2.845733 5.426442 15 1 0 0.498579 -2.877528 3.508643 16 6 0 -0.569074 -1.726093 -0.531949 17 6 0 -2.000696 -1.233970 -0.322341 18 6 0 -3.039999 -2.332330 -0.549505 19 1 0 -4.056601 -1.956231 -0.404102 20 1 0 -2.976382 -2.729286 -1.567302 21 1 0 -2.892796 -3.167881 0.141747 22 1 0 -2.093333 -0.846338 0.697402 23 1 0 -2.187621 -0.398868 -1.003147 24 1 0 -0.450222 -2.125376 -1.541509 25 1 0 -0.351018 -2.541147 0.165727 26 35 0 0.427401 0.503201 -2.542165 27 1 0 1.504053 -0.882253 -0.508448 28 1 0 0.217050 0.278062 0.115281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.113254 0.000000 3 C 3.018223 1.289905 0.000000 4 C 4.379834 2.379036 1.442224 0.000000 5 C 5.481501 3.648390 2.472119 1.403083 0.000000 6 C 5.614205 4.155826 2.866069 2.431590 1.379713 7 C 4.645010 3.639362 2.452133 2.786479 2.391457 8 C 3.278384 2.393113 1.431365 2.436222 2.784733 9 H 2.748624 2.659895 2.171024 3.423065 3.866811 10 H 5.165404 4.515412 3.426735 3.872763 3.376111 11 H 6.650678 5.239457 3.949667 3.416144 2.149509 12 H 6.447884 4.504166 3.434831 2.128889 1.084837 13 C 4.938189 2.833376 2.507078 1.456571 2.471962 14 O 6.161505 4.059706 3.659464 2.388765 2.872137 15 H 4.401817 2.425754 2.641719 2.161931 3.427440 16 C 1.496399 2.647508 3.859002 4.995211 6.273438 17 C 2.534995 3.483040 4.571234 5.592070 6.830565 18 C 3.890870 4.590819 5.756724 6.591855 7.902175 19 H 4.707226 5.367301 6.439540 7.213702 8.467145 20 H 4.207908 5.202968 6.430107 7.351704 8.685020 21 H 4.210666 4.440530 5.616892 6.259177 7.611071 22 H 2.758779 3.144976 4.061134 4.947158 6.125582 23 H 2.764203 4.157315 5.130003 6.273769 7.417961 24 H 2.117903 3.550370 4.755397 5.917874 7.191810 25 H 2.091922 2.268363 3.558175 4.473865 5.833647 26 Br 2.531090 4.614320 5.312019 6.742969 7.666366 27 H 1.072316 2.313759 3.041427 4.402213 5.423404 28 H 1.072389 2.332007 2.896526 4.274384 5.224859 6 7 8 9 10 6 C 0.000000 7 C 1.405334 0.000000 8 C 2.430958 1.378025 0.000000 9 H 3.405154 2.131823 1.082331 0.000000 10 H 2.158033 1.086295 2.126573 2.436689 0.000000 11 H 1.083643 2.167997 3.408934 4.292608 2.491614 12 H 2.150985 3.389358 3.869140 4.951322 4.292317 13 C 3.751128 4.242817 3.781700 4.667121 5.329100 14 O 4.251139 5.043677 4.822516 5.778406 6.111204 15 H 4.590889 4.819719 4.061164 4.762107 5.887479 16 C 6.665360 5.878310 4.507683 4.159867 6.516649 17 C 7.240190 6.501050 5.203695 4.890211 7.122326 18 C 8.480607 7.866641 6.574914 6.346936 8.558284 19 H 9.032987 8.445292 7.212851 6.996149 9.111702 20 H 9.223457 8.527838 7.188905 6.854294 9.174285 21 H 8.348591 7.892606 6.630601 6.562628 8.688024 22 H 6.571052 5.944684 4.742594 4.592151 6.615567 23 H 7.651908 6.766189 5.498388 5.003469 7.243012 24 H 7.543488 6.690228 5.312790 4.846050 7.260292 25 H 6.423942 5.834635 4.502901 4.395247 6.609258 26 Br 7.479146 6.243752 5.054580 4.114450 6.372854 27 H 5.476743 4.469563 3.153029 2.575799 4.937143 28 H 5.204999 4.161032 2.874581 2.272272 4.596032 11 12 13 14 15 11 H 0.000000 12 H 2.499060 0.000000 13 C 4.620903 2.634385 0.000000 14 O 4.919930 2.533373 1.227225 0.000000 15 H 5.544618 3.721869 1.103533 2.018667 0.000000 16 C 7.736364 7.118828 5.141149 6.295693 4.334981 17 C 8.282400 7.626909 5.660143 6.740507 4.860462 18 C 9.532102 8.585377 6.354146 7.303901 5.411778 19 H 10.052100 9.117062 6.965853 7.852743 6.075197 20 H 10.289413 9.403182 7.134805 8.109944 6.153254 21 H 9.403439 8.192450 5.797752 6.648145 4.787663 22 H 7.585355 6.877731 5.024365 6.061171 4.329759 23 H 8.658775 8.282547 6.523281 7.636720 5.806520 24 H 8.609081 8.046283 6.040809 7.180651 5.193264 25 H 7.507581 6.577902 4.375189 5.473126 3.465552 26 Br 8.402540 8.703543 7.445501 8.672067 6.931570 27 H 6.486370 6.405520 5.051067 6.262560 4.596642 28 H 6.196343 6.227354 5.019537 6.228658 4.642404 16 17 18 19 20 16 C 0.000000 17 C 1.528287 0.000000 18 C 2.544269 1.529100 0.000000 19 H 3.497450 2.180617 1.093650 0.000000 20 H 2.805973 2.176663 1.094318 1.765651 0.000000 21 H 2.816435 2.179732 1.094369 1.766490 1.766409 22 H 2.146774 1.094859 2.158501 2.509899 3.074761 23 H 2.145519 1.093542 2.161160 2.505458 2.524136 24 H 1.092138 2.164473 2.780980 3.785271 2.597471 25 H 1.094812 2.160639 2.790302 3.794493 3.151400 26 Br 3.162859 3.720354 4.902427 5.543139 4.794274 27 H 2.238408 3.527266 4.769991 5.664379 4.960544 28 H 2.248006 2.719586 4.226636 4.850352 4.698216 21 22 23 24 25 21 H 0.000000 22 H 2.517431 0.000000 23 H 3.078228 1.760962 0.000000 24 H 3.144255 3.057527 2.507832 0.000000 25 H 2.618016 2.488116 3.054299 1.759933 0.000000 26 Br 5.630625 4.320896 3.165540 2.946345 4.148092 27 H 4.997912 3.794278 3.755908 2.536091 2.578319 28 H 4.641806 2.634579 2.737071 2.994448 2.876315 26 27 28 26 Br 0.000000 27 H 2.686013 0.000000 28 H 2.675248 1.841670 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.225927 -0.030299 -0.328914 2 8 0 -0.803830 0.548139 -0.435409 3 6 0 -1.778146 -0.237398 -0.123169 4 6 0 -3.140819 0.234950 -0.118858 5 6 0 -4.195672 -0.627762 0.215295 6 6 0 -3.976709 -1.947927 0.551193 7 6 0 -2.655316 -2.426343 0.549178 8 6 0 -1.591096 -1.613068 0.225187 9 1 0 -0.588394 -2.020510 0.220844 10 1 0 -2.462326 -3.464254 0.805171 11 1 0 -4.800511 -2.603427 0.808004 12 1 0 -5.197669 -0.212271 0.199778 13 6 0 -3.425934 1.621383 -0.462532 14 8 0 -4.540800 2.133225 -0.496752 15 1 0 -2.534958 2.226014 -0.704131 16 6 0 1.709538 1.379856 -0.458504 17 6 0 2.057898 2.039397 0.875404 18 6 0 2.534869 3.482941 0.711609 19 1 0 2.787825 3.931698 1.676338 20 1 0 3.426641 3.532941 0.079332 21 1 0 1.764191 4.105886 0.247241 22 1 0 1.173616 2.016064 1.520552 23 1 0 2.832666 1.445643 1.368379 24 1 0 2.574128 1.395595 -1.125588 25 1 0 0.909949 1.941383 -0.952427 26 35 0 3.435313 -1.254870 -0.169376 27 1 0 1.038778 -0.621418 -1.203793 28 1 0 1.009910 -0.458170 0.630400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6862343 0.2083466 0.1653269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.1882962048 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.96D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 8.23D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 -0.000014 -0.000474 0.004424 Ang= -0.51 deg. 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. SCF Done: E(RB3LYP) = -3152.43303363 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0017 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 0.000270398 -0.001066759 -0.000564671 2 8 -0.000412138 0.001320839 0.000021246 3 6 0.000446023 -0.000859114 0.000342163 4 6 -0.000246475 0.000197626 0.000003208 5 6 0.000001292 0.000073754 0.000081247 6 6 -0.000035134 -0.000085407 0.000053056 7 6 0.000006555 -0.000001436 -0.000134924 8 6 0.000186468 -0.000136109 -0.000007548 9 1 -0.000270782 -0.000075980 -0.000223300 10 1 0.000018325 0.000011902 0.000021572 11 1 -0.000003380 0.000006704 -0.000002492 12 1 0.000015623 0.000002589 0.000015186 13 6 -0.000037166 0.000035146 0.000017953 14 8 0.000012313 -0.000005493 -0.000000749 15 1 0.000029841 -0.000018657 0.000011420 16 6 0.000111062 -0.000027738 0.000034564 17 6 -0.000034667 -0.000027836 0.000027641 18 6 -0.000033072 0.000003386 -0.000009667 19 1 -0.000004929 -0.000024460 0.000052197 20 1 -0.000033060 0.000031750 -0.000019821 21 1 0.000026414 -0.000011961 -0.000038597 22 1 -0.000034808 0.000043373 -0.000028703 23 1 0.000034716 -0.000023547 -0.000023690 24 1 0.000027555 0.000007142 -0.000005447 25 1 0.000021722 0.000059737 -0.000001635 26 35 -0.000183715 0.000255802 0.000206314 27 1 0.000123612 0.000286050 -0.000138625 28 1 -0.000002593 0.000028698 0.000312101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320839 RMS 0.000249345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915625 RMS 0.000137154 Search for a saddle point. Step number 26 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01802 0.00054 0.00156 0.00350 0.00651 Eigenvalues --- 0.01329 0.01385 0.01604 0.01658 0.01991 Eigenvalues --- 0.02050 0.02106 0.02143 0.02191 0.02213 Eigenvalues --- 0.02230 0.02312 0.03211 0.03548 0.03572 Eigenvalues --- 0.04463 0.04830 0.05441 0.05498 0.06816 Eigenvalues --- 0.07085 0.07930 0.08209 0.08269 0.11871 Eigenvalues --- 0.12049 0.12159 0.12630 0.15975 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16039 0.17619 0.20186 0.21905 0.21997 Eigenvalues --- 0.22014 0.22104 0.22467 0.22574 0.24453 Eigenvalues --- 0.24978 0.25224 0.29203 0.29285 0.31262 Eigenvalues --- 0.33450 0.34278 0.34331 0.34348 0.34354 Eigenvalues --- 0.34437 0.34571 0.34587 0.35200 0.35395 Eigenvalues --- 0.35517 0.35538 0.36431 0.37119 0.37634 Eigenvalues --- 0.37747 0.39059 0.42814 0.44019 0.47707 Eigenvalues --- 0.48915 0.70428 0.91829 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 0.60638 -0.40311 0.24877 0.21647 0.20960 D13 D10 D12 D11 A8 1 0.19468 -0.18536 -0.17043 -0.16356 0.14241 RFO step: Lambda0=3.226286056D-06 Lambda=-1.37515030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09030367 RMS(Int)= 0.00209516 Iteration 2 RMS(Cart)= 0.00899868 RMS(Int)= 0.00036563 Iteration 3 RMS(Cart)= 0.00002751 RMS(Int)= 0.00036548 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99347 0.00014 0.00000 -0.00659 -0.00686 3.98661 R2 2.82778 -0.00007 0.00000 -0.00035 -0.00035 2.82744 R3 4.78307 -0.00006 0.00000 0.00477 0.00477 4.78783 R4 2.02638 0.00009 0.00000 0.00082 0.00082 2.02720 R5 2.02652 0.00014 0.00000 -0.00102 -0.00015 2.02637 R6 2.43757 -0.00027 0.00000 -0.00033 -0.00033 2.43724 R7 4.40685 -0.00014 0.00000 -0.01035 -0.01051 4.39635 R8 2.72541 -0.00004 0.00000 -0.00058 -0.00058 2.72483 R9 2.70489 -0.00023 0.00000 0.00001 0.00001 2.70490 R10 2.65144 0.00009 0.00000 0.00066 0.00065 2.65210 R11 2.75252 -0.00000 0.00000 -0.00031 -0.00031 2.75221 R12 2.60728 0.00001 0.00000 -0.00051 -0.00051 2.60677 R13 2.05005 0.00001 0.00000 0.00000 0.00000 2.05005 R14 2.65570 0.00011 0.00000 0.00076 0.00076 2.65645 R15 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R16 2.60409 -0.00006 0.00000 -0.00076 -0.00076 2.60333 R17 2.05280 0.00001 0.00000 -0.00001 -0.00001 2.05279 R18 2.04531 0.00020 0.00000 0.00036 0.00036 2.04567 R19 2.31912 0.00000 0.00000 0.00010 0.00010 2.31922 R20 2.08538 -0.00001 0.00000 0.00002 0.00002 2.08540 R21 2.88804 0.00007 0.00000 0.00026 0.00026 2.88831 R22 2.06384 0.00001 0.00000 -0.00012 -0.00012 2.06372 R23 2.06890 -0.00004 0.00000 -0.00032 -0.00032 2.06858 R24 2.88958 0.00003 0.00000 -0.00002 -0.00002 2.88956 R25 2.06898 -0.00001 0.00000 -0.00018 -0.00018 2.06881 R26 2.06649 -0.00001 0.00000 0.00020 0.00020 2.06669 R27 2.06670 0.00000 0.00000 0.00006 0.00006 2.06676 R28 2.06796 0.00000 0.00000 -0.00004 -0.00004 2.06792 R29 2.06806 -0.00001 0.00000 0.00002 0.00002 2.06808 A1 1.61892 0.00011 0.00000 -0.00198 -0.00188 1.61704 A2 2.91313 -0.00022 0.00000 0.00030 0.00014 2.91326 A3 1.51291 0.00006 0.00000 0.00876 0.00874 1.52165 A4 1.75105 0.00011 0.00000 0.00190 0.00183 1.75288 A5 2.10045 0.00006 0.00000 0.00157 0.00157 2.10202 A6 2.11597 0.00006 0.00000 0.00128 0.00117 2.11714 A7 1.50782 -0.00015 0.00000 -0.00210 -0.00210 1.50572 A8 1.49714 0.00001 0.00000 -0.00479 -0.00461 1.49253 A9 2.06548 -0.00012 0.00000 -0.00260 -0.00251 2.06297 A10 2.14910 0.00001 0.00000 -0.00118 -0.00303 2.14607 A11 1.78652 0.00003 0.00000 0.04548 0.04784 1.83435 A12 2.11174 0.00075 0.00000 0.00240 0.00238 2.11412 A13 2.14778 -0.00092 0.00000 -0.00328 -0.00330 2.14448 A14 2.02363 0.00016 0.00000 0.00096 0.00096 2.02458 A15 2.10560 -0.00012 0.00000 -0.00083 -0.00083 2.10477 A16 2.08976 0.00012 0.00000 0.00062 0.00061 2.09038 A17 2.08782 0.00000 0.00000 0.00022 0.00022 2.08803 A18 2.12586 -0.00003 0.00000 0.00010 0.00010 2.12596 A19 2.04373 0.00003 0.00000 -0.00008 -0.00008 2.04365 A20 2.11359 0.00000 0.00000 -0.00002 -0.00002 2.11358 A21 2.06532 0.00005 0.00000 0.00033 0.00033 2.06565 A22 2.11279 -0.00002 0.00000 0.00001 0.00001 2.11280 A23 2.10507 -0.00003 0.00000 -0.00034 -0.00034 2.10474 A24 2.12419 -0.00008 0.00000 -0.00034 -0.00034 2.12385 A25 2.08515 0.00001 0.00000 -0.00024 -0.00025 2.08491 A26 2.07384 0.00007 0.00000 0.00060 0.00059 2.07443 A27 2.12176 0.00002 0.00000 -0.00021 -0.00021 2.12155 A28 2.07361 -0.00028 0.00000 -0.00168 -0.00169 2.07192 A29 2.08775 0.00027 0.00000 0.00196 0.00195 2.08970 A30 2.19123 -0.00001 0.00000 0.00014 0.00014 2.19137 A31 1.99889 0.00002 0.00000 0.00025 0.00024 1.99913 A32 2.09306 -0.00001 0.00000 -0.00038 -0.00038 2.09268 A33 1.98752 0.00009 0.00000 -0.00063 -0.00063 1.98689 A34 1.89898 -0.00004 0.00000 -0.00081 -0.00081 1.89817 A35 1.86124 -0.00005 0.00000 0.00026 0.00026 1.86149 A36 1.92458 -0.00001 0.00000 0.00025 0.00025 1.92483 A37 1.91654 -0.00000 0.00000 0.00066 0.00066 1.91720 A38 1.87048 0.00002 0.00000 0.00031 0.00031 1.87080 A39 1.96602 0.00004 0.00000 0.00040 0.00040 1.96642 A40 1.89759 -0.00001 0.00000 -0.00046 -0.00046 1.89713 A41 1.89721 -0.00001 0.00000 -0.00009 -0.00009 1.89711 A42 1.91259 -0.00000 0.00000 0.00064 0.00064 1.91323 A43 1.91758 -0.00001 0.00000 -0.00068 -0.00068 1.91690 A44 1.87027 0.00000 0.00000 0.00018 0.00018 1.87045 A45 1.94446 0.00002 0.00000 0.00025 0.00025 1.94471 A46 1.93823 -0.00000 0.00000 0.00007 0.00007 1.93829 A47 1.94246 -0.00000 0.00000 -0.00031 -0.00031 1.94215 A48 1.87805 -0.00001 0.00000 0.00021 0.00021 1.87826 A49 1.87928 -0.00001 0.00000 -0.00016 -0.00016 1.87912 A50 1.87832 0.00000 0.00000 -0.00006 -0.00006 1.87826 D1 -2.90272 -0.00026 0.00000 -0.17068 -0.17077 -3.07349 D2 0.26654 -0.00045 0.00000 -0.20546 -0.20553 0.06101 D3 1.28159 -0.00032 0.00000 -0.17253 -0.17262 1.10898 D4 1.70844 -0.00007 0.00000 -0.01426 -0.01430 1.69414 D5 -2.42044 -0.00006 0.00000 -0.01499 -0.01503 -2.43547 D6 -0.40817 -0.00008 0.00000 -0.01488 -0.01492 -0.42310 D7 -1.43952 -0.00003 0.00000 -0.00625 -0.00630 -1.44582 D8 0.71478 -0.00003 0.00000 -0.00698 -0.00703 0.70776 D9 2.72705 -0.00005 0.00000 -0.00687 -0.00692 2.72013 D10 -3.04288 0.00006 0.00000 -0.00523 -0.00522 -3.04811 D11 -0.88858 0.00007 0.00000 -0.00595 -0.00595 -0.89453 D12 1.12369 0.00005 0.00000 -0.00585 -0.00585 1.11784 D13 0.15432 0.00006 0.00000 -0.01052 -0.01043 0.14389 D14 2.30862 0.00007 0.00000 -0.01124 -0.01115 2.29747 D15 -1.96230 0.00005 0.00000 -0.01114 -0.01105 -1.97335 D16 3.06158 -0.00021 0.00000 0.12428 0.12277 -3.09884 D17 -0.08948 -0.00012 0.00000 0.13428 0.13276 0.04328 D18 2.72165 -0.00032 0.00000 0.06050 0.06202 2.78367 D19 -0.42941 -0.00023 0.00000 0.07049 0.07201 -0.35740 D20 3.13582 0.00005 0.00000 0.01016 0.01017 -3.13720 D21 -0.00744 0.00005 0.00000 0.01053 0.01055 0.00310 D22 0.00305 -0.00003 0.00000 0.00086 0.00086 0.00391 D23 -3.14021 -0.00003 0.00000 0.00124 0.00124 -3.13898 D24 -3.13743 -0.00004 0.00000 -0.00727 -0.00726 3.13850 D25 -0.00834 0.00001 0.00000 -0.00094 -0.00094 -0.00927 D26 -0.00486 0.00005 0.00000 0.00226 0.00226 -0.00259 D27 3.12423 0.00010 0.00000 0.00860 0.00859 3.13282 D28 0.00122 -0.00000 0.00000 -0.00319 -0.00319 -0.00196 D29 -3.14126 0.00001 0.00000 -0.00148 -0.00148 3.14045 D30 -3.13870 -0.00001 0.00000 -0.00357 -0.00356 3.14092 D31 0.00199 0.00001 0.00000 -0.00185 -0.00185 0.00014 D32 3.13755 -0.00002 0.00000 0.00378 0.00378 3.14133 D33 -0.00544 0.00003 0.00000 0.00798 0.00798 0.00254 D34 -0.00569 -0.00001 0.00000 0.00415 0.00415 -0.00154 D35 3.13451 0.00003 0.00000 0.00835 0.00835 -3.14033 D36 -0.00379 0.00002 0.00000 0.00231 0.00231 -0.00148 D37 3.14078 0.00000 0.00000 0.00079 0.00079 3.14157 D38 3.13874 0.00001 0.00000 0.00053 0.00053 3.13927 D39 0.00012 -0.00001 0.00000 -0.00099 -0.00099 -0.00087 D40 0.00197 -0.00000 0.00000 0.00089 0.00089 0.00285 D41 -3.13548 -0.00003 0.00000 -0.00311 -0.00311 -3.13860 D42 3.14060 0.00002 0.00000 0.00241 0.00241 -3.14018 D43 0.00314 -0.00001 0.00000 -0.00159 -0.00159 0.00155 D44 0.00248 -0.00003 0.00000 -0.00323 -0.00322 -0.00075 D45 -3.12651 -0.00008 0.00000 -0.00958 -0.00958 -3.13610 D46 3.13995 -0.00000 0.00000 0.00075 0.00075 3.14071 D47 0.01096 -0.00005 0.00000 -0.00561 -0.00561 0.00535 D48 -3.13136 -0.00001 0.00000 -0.00812 -0.00812 -3.13948 D49 -1.00800 0.00001 0.00000 -0.00737 -0.00737 -1.01537 D50 1.02242 -0.00000 0.00000 -0.00745 -0.00745 1.01496 D51 1.01150 -0.00000 0.00000 -0.00680 -0.00680 1.00470 D52 3.13485 0.00001 0.00000 -0.00604 -0.00604 3.12881 D53 -1.11792 0.00000 0.00000 -0.00613 -0.00613 -1.12404 D54 -1.04581 -0.00002 0.00000 -0.00774 -0.00774 -1.05354 D55 1.07755 -0.00001 0.00000 -0.00698 -0.00698 1.07057 D56 3.10796 -0.00002 0.00000 -0.00707 -0.00707 3.10090 D57 -3.13174 -0.00003 0.00000 -0.01418 -0.01418 3.13727 D58 -1.03849 -0.00003 0.00000 -0.01370 -0.01370 -1.05219 D59 1.05376 -0.00003 0.00000 -0.01393 -0.01393 1.03983 D60 1.03662 -0.00004 0.00000 -0.01431 -0.01431 1.02231 D61 3.12987 -0.00004 0.00000 -0.01384 -0.01384 3.11603 D62 -1.06106 -0.00004 0.00000 -0.01407 -0.01407 -1.07513 D63 -1.01388 -0.00003 0.00000 -0.01451 -0.01451 -1.02839 D64 1.07937 -0.00003 0.00000 -0.01403 -0.01403 1.06533 D65 -3.11156 -0.00003 0.00000 -0.01427 -0.01427 -3.12583 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.342040 0.001800 NO RMS Displacement 0.087739 0.001200 NO Predicted change in Energy=-7.651615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418780 -0.631256 -0.251252 2 8 0 0.710270 -1.242230 1.746809 3 6 0 1.467364 -0.603278 2.572613 4 6 0 1.679805 -1.085147 3.914923 5 6 0 2.501805 -0.378052 4.805961 6 6 0 3.134808 0.791402 4.439151 7 6 0 2.942057 1.273440 3.132791 8 6 0 2.142193 0.610991 2.227677 9 1 0 2.020015 1.007951 1.228005 10 1 0 3.434245 2.191283 2.824015 11 1 0 3.766915 1.327577 5.137180 12 1 0 2.621144 -0.791214 5.801918 13 6 0 1.034982 -2.315706 4.352016 14 8 0 1.141545 -2.820680 5.465506 15 1 0 0.409441 -2.803020 3.584531 16 6 0 -0.579783 -1.715039 -0.510000 17 6 0 -2.032953 -1.262171 -0.371083 18 6 0 -3.029890 -2.390424 -0.638069 19 1 0 -4.062047 -2.045604 -0.529028 20 1 0 -2.917235 -2.782523 -1.653476 21 1 0 -2.882757 -3.223063 0.056720 22 1 0 -2.183323 -0.870375 0.640053 23 1 0 -2.211125 -0.437313 -1.066732 24 1 0 -0.404211 -2.123461 -1.507493 25 1 0 -0.369130 -2.513757 0.208275 26 35 0 0.454265 0.509464 -2.513263 27 1 0 1.465715 -0.809431 -0.402822 28 1 0 0.117598 0.323938 0.131812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.109621 0.000000 3 C 3.012395 1.289730 0.000000 4 C 4.376439 2.380209 1.441917 0.000000 5 C 5.475263 3.648947 2.471566 1.403430 0.000000 6 C 5.603628 4.154847 2.865217 2.431724 1.379444 7 C 4.631040 3.637363 2.451650 2.787102 2.391808 8 C 3.264724 2.390830 1.431372 2.436695 2.784793 9 H 2.727481 2.654789 2.170127 3.422912 3.867156 10 H 5.149469 4.513251 3.426572 3.873388 3.376246 11 H 6.639445 5.238473 3.948815 3.416310 2.149274 12 H 6.443358 4.505415 3.434376 2.129146 1.084839 13 C 4.940360 2.836352 2.507117 1.456407 2.472273 14 O 6.164194 4.062784 3.659489 2.388746 2.872584 15 H 4.407933 2.429770 2.642355 2.161960 3.427878 16 C 1.496216 2.642152 3.863848 5.008238 6.288335 17 C 2.534444 3.465708 4.620790 5.673249 6.938838 18 C 3.890710 4.582007 5.807552 6.679425 8.017902 19 H 4.706948 5.347883 6.501913 7.323937 8.621310 20 H 4.209890 5.205115 6.467893 7.417609 8.767656 21 H 4.208617 4.437335 5.667146 6.346132 7.722881 22 H 2.760896 3.120267 4.139281 5.068990 6.288688 23 H 2.760258 4.135027 5.177225 6.354204 7.530188 24 H 2.117104 3.550932 4.739305 5.901171 7.165967 25 H 2.091835 2.269134 3.551441 4.469709 5.825995 26 Br 2.533613 4.613261 5.303838 6.735451 7.651871 27 H 1.072750 2.319251 2.982569 4.331832 5.328319 28 H 1.072308 2.326447 2.939235 4.328734 5.293855 6 7 8 9 10 6 C 0.000000 7 C 1.405735 0.000000 8 C 2.430730 1.377625 0.000000 9 H 3.406041 2.132804 1.082520 0.000000 10 H 2.158238 1.086291 2.126579 2.438764 0.000000 11 H 1.083645 2.168155 3.408580 4.293654 2.491463 12 H 2.150735 3.389693 3.869208 4.951669 4.292357 13 C 3.751130 4.243278 3.782101 4.666522 5.329559 14 O 4.251310 5.044325 4.822986 5.778109 6.111769 15 H 4.591064 4.820345 4.061890 4.761371 5.888199 16 C 6.676416 5.882540 4.507155 4.146599 6.518238 17 C 7.352637 6.592205 5.262522 4.912950 7.212853 18 C 8.596841 7.956596 6.631096 6.366531 8.646566 19 H 9.193809 8.572190 7.290372 7.028716 9.240591 20 H 9.301627 8.584315 7.223371 6.859085 9.226482 21 H 8.457702 7.975538 6.683049 6.581076 8.767986 22 H 6.743676 6.089270 4.839947 4.641319 6.760216 23 H 7.771968 6.864251 5.559087 5.025649 7.342863 24 H 7.508905 6.653471 5.283266 4.813062 7.218915 25 H 6.411082 5.818901 4.488739 4.376104 6.591294 26 Br 7.456598 6.216968 5.033480 4.086214 6.339979 27 H 5.365933 4.361020 3.065086 2.503942 4.826166 28 H 5.279701 4.229065 2.928145 2.299718 4.662090 11 12 13 14 15 11 H 0.000000 12 H 2.498788 0.000000 13 C 4.620979 2.634805 0.000000 14 O 4.920203 2.533992 1.227279 0.000000 15 H 5.544833 3.722337 1.103545 2.018504 0.000000 16 C 7.748673 7.137205 5.158243 6.316018 4.350569 17 C 8.407510 7.745215 5.729732 6.824380 4.897590 18 C 9.663001 8.715795 6.436592 7.405378 5.461646 19 H 10.236059 9.290824 7.062383 7.975748 6.122847 20 H 10.377079 9.498518 7.204434 8.194819 6.205151 21 H 9.525625 8.319502 5.884008 6.753657 4.843600 22 H 7.775634 7.052235 5.121049 6.176037 4.373499 23 H 8.794334 8.405618 6.590023 7.719519 5.839365 24 H 8.570859 8.022166 6.036728 7.176224 5.201205 25 H 7.493785 6.572498 4.379651 5.478578 3.476916 26 Br 8.376887 8.690763 7.446534 8.673117 6.939571 27 H 6.368198 6.311429 5.006284 6.211882 4.581385 28 H 6.275230 6.297730 5.061564 6.275777 4.667365 16 17 18 19 20 16 C 0.000000 17 C 1.528427 0.000000 18 C 2.544714 1.529091 0.000000 19 H 3.497971 2.180812 1.093682 0.000000 20 H 2.812604 2.176684 1.094296 1.765794 0.000000 21 H 2.810516 2.179514 1.094380 1.766418 1.766362 22 H 2.146490 1.094765 2.158893 2.505497 3.074932 23 H 2.145650 1.093647 2.160734 2.510307 2.518505 24 H 1.092074 2.164728 2.778732 3.787245 2.602107 25 H 1.094643 2.161117 2.794844 3.794788 3.167205 26 Br 3.167132 3.730130 4.905612 5.555415 4.789929 27 H 2.239570 3.527982 4.771304 5.665705 4.966636 28 H 2.248486 2.719102 4.226956 4.849833 4.695483 21 22 23 24 25 21 H 0.000000 22 H 2.522820 0.000000 23 H 3.077927 1.761088 0.000000 24 H 3.130348 3.057354 2.510439 0.000000 25 H 2.616181 2.485645 3.054539 1.759949 0.000000 26 Br 5.627813 4.336384 3.176970 2.946328 4.150254 27 H 4.994598 3.795627 3.754784 2.538424 2.577755 28 H 4.646395 2.641767 2.727446 2.991550 2.880150 26 27 28 26 Br 0.000000 27 H 2.686350 0.000000 28 H 2.672861 1.840592 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.214360 -0.024142 -0.259009 2 8 0 -0.800201 0.601996 -0.257892 3 6 0 -1.784802 -0.202098 -0.040182 4 6 0 -3.150103 0.257765 -0.100227 5 6 0 -4.212817 -0.625807 0.143810 6 6 0 -3.998821 -1.954797 0.445237 7 6 0 -2.673976 -2.421099 0.503865 8 6 0 -1.602303 -1.586899 0.272616 9 1 0 -0.595148 -1.980794 0.320948 10 1 0 -2.484939 -3.465112 0.736955 11 1 0 -4.828612 -2.626379 0.631545 12 1 0 -5.216861 -0.219254 0.084779 13 6 0 -3.430422 1.651788 -0.415256 14 8 0 -4.546998 2.155012 -0.494240 15 1 0 -2.534232 2.270728 -0.592930 16 6 0 1.719923 1.369814 -0.458892 17 6 0 2.146157 2.063783 0.834484 18 6 0 2.655080 3.486471 0.599796 19 1 0 2.950115 3.965041 1.537914 20 1 0 3.527076 3.488042 -0.061341 21 1 0 1.886247 4.111728 0.135451 22 1 0 1.291542 2.087205 1.518293 23 1 0 2.926192 1.464942 1.313022 24 1 0 2.551472 1.343712 -1.166332 25 1 0 0.909454 1.932547 -0.932935 26 35 0 3.402537 -1.298806 -0.179604 27 1 0 0.967615 -0.638951 -1.102762 28 1 0 1.045219 -0.419973 0.723109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6825858 0.2085813 0.1643409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1094.5173136009 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.85D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.75D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000917 -0.001374 0.004938 Ang= 0.60 deg. 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. SCF Done: E(RB3LYP) = -3152.43310148 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0017 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 0.000648379 -0.000819129 0.000179907 2 8 -0.000144227 0.000349317 -0.000196948 3 6 -0.000156179 0.000193101 0.000243145 4 6 -0.000153030 0.000162610 0.000001401 5 6 -0.000019329 -0.000097867 0.000011434 6 6 0.000010138 0.000053856 -0.000102571 7 6 0.000054267 0.000115229 0.000120623 8 6 0.000249366 -0.000270508 -0.000096009 9 1 -0.000063328 -0.000005619 0.000021250 10 1 0.000010853 0.000004412 0.000001210 11 1 0.000012830 -0.000013300 -0.000003629 12 1 -0.000011585 0.000012695 0.000008699 13 6 0.000226164 -0.000194163 -0.000044430 14 8 -0.000077603 0.000099082 -0.000017707 15 1 -0.000091791 0.000062076 0.000008985 16 6 -0.000048848 0.000142119 -0.000231258 17 6 -0.000004306 0.000018588 -0.000033272 18 6 0.000011751 -0.000037079 0.000024692 19 1 0.000014223 -0.000001154 0.000000771 20 1 -0.000012291 0.000004613 -0.000005022 21 1 -0.000010512 -0.000015478 0.000000502 22 1 -0.000023701 0.000025455 -0.000004586 23 1 0.000038234 -0.000025777 0.000008647 24 1 0.000004748 -0.000014576 -0.000034917 25 1 -0.000043030 0.000010471 0.000028170 26 35 -0.000241180 0.000232802 0.000013673 27 1 -0.000055193 0.000065388 -0.000191020 28 1 -0.000124816 -0.000057164 0.000288259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819129 RMS 0.000159837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350619 RMS 0.000074207 Search for a saddle point. Step number 27 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01865 0.00070 0.00154 0.00317 0.00356 Eigenvalues --- 0.00682 0.01335 0.01534 0.01606 0.01658 Eigenvalues --- 0.01992 0.02052 0.02136 0.02178 0.02209 Eigenvalues --- 0.02215 0.02291 0.03211 0.03511 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06781 Eigenvalues --- 0.07036 0.07929 0.08209 0.08269 0.11880 Eigenvalues --- 0.12050 0.12159 0.12975 0.15959 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16038 0.17457 0.20187 0.21905 0.21994 Eigenvalues --- 0.22011 0.22105 0.22467 0.22640 0.24451 Eigenvalues --- 0.24966 0.25163 0.29202 0.29285 0.31257 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34570 0.34587 0.35200 0.35395 Eigenvalues --- 0.35521 0.35538 0.36495 0.37132 0.37634 Eigenvalues --- 0.37743 0.39059 0.42814 0.44012 0.47706 Eigenvalues --- 0.48906 0.70407 0.91828 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 -0.61747 0.40283 -0.27903 -0.20706 -0.20062 D10 D13 D12 D11 A8 1 0.19387 -0.18614 0.17938 0.17294 -0.14019 RFO step: Lambda0=9.813023562D-07 Lambda=-1.13010338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06870582 RMS(Int)= 0.00119599 Iteration 2 RMS(Cart)= 0.00195113 RMS(Int)= 0.00004184 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00004183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98661 0.00007 0.00000 0.00381 0.00390 3.99051 R2 2.82744 0.00001 0.00000 -0.00081 -0.00081 2.82663 R3 4.78783 0.00009 0.00000 -0.00601 -0.00601 4.78182 R4 2.02720 -0.00004 0.00000 -0.00039 -0.00039 2.02682 R5 2.02637 0.00013 0.00000 0.00095 0.00100 2.02737 R6 2.43724 0.00015 0.00000 -0.00091 -0.00091 2.43633 R7 4.39635 -0.00026 0.00000 -0.02806 -0.02816 4.36819 R8 2.72483 -0.00011 0.00000 -0.00022 -0.00022 2.72461 R9 2.70490 -0.00003 0.00000 0.00039 0.00039 2.70529 R10 2.65210 -0.00002 0.00000 0.00016 0.00016 2.65226 R11 2.75221 -0.00001 0.00000 -0.00052 -0.00052 2.75169 R12 2.60677 0.00008 0.00000 0.00007 0.00007 2.60684 R13 2.05005 0.00000 0.00000 0.00006 0.00006 2.05011 R14 2.65645 -0.00007 0.00000 0.00026 0.00026 2.65672 R15 2.04779 -0.00000 0.00000 0.00001 0.00001 2.04780 R16 2.60333 0.00011 0.00000 -0.00003 -0.00003 2.60330 R17 2.05279 0.00001 0.00000 0.00005 0.00005 2.05284 R18 2.04567 -0.00001 0.00000 0.00038 0.00038 2.04605 R19 2.31922 -0.00006 0.00000 0.00007 0.00007 2.31929 R20 2.08540 0.00002 0.00000 0.00011 0.00011 2.08551 R21 2.88831 -0.00002 0.00000 0.00009 0.00009 2.88840 R22 2.06372 0.00004 0.00000 0.00020 0.00020 2.06392 R23 2.06858 0.00000 0.00000 0.00041 0.00041 2.06898 R24 2.88956 0.00003 0.00000 0.00022 0.00022 2.88979 R25 2.06881 0.00001 0.00000 0.00004 0.00004 2.06885 R26 2.06669 -0.00003 0.00000 -0.00026 -0.00026 2.06644 R27 2.06676 -0.00001 0.00000 -0.00007 -0.00007 2.06669 R28 2.06792 0.00000 0.00000 0.00003 0.00003 2.06795 R29 2.06808 0.00001 0.00000 0.00002 0.00002 2.06810 A1 1.61704 0.00032 0.00000 0.00501 0.00493 1.62196 A2 2.91326 -0.00017 0.00000 -0.00838 -0.00842 2.90484 A3 1.52165 -0.00001 0.00000 0.00761 0.00777 1.52941 A4 1.75288 -0.00016 0.00000 0.00331 0.00326 1.75613 A5 2.10202 0.00002 0.00000 -0.00125 -0.00129 2.10073 A6 2.11714 -0.00006 0.00000 -0.00029 -0.00029 2.11684 A7 1.50572 -0.00001 0.00000 -0.00386 -0.00370 1.50202 A8 1.49253 0.00006 0.00000 0.00540 0.00529 1.49781 A9 2.06297 0.00005 0.00000 0.00131 0.00133 2.06430 A10 2.14607 0.00006 0.00000 0.00328 0.00326 2.14933 A11 1.83435 0.00004 0.00000 -0.00022 -0.00020 1.83415 A12 2.11412 -0.00004 0.00000 0.00211 0.00210 2.11623 A13 2.14448 0.00005 0.00000 -0.00247 -0.00248 2.14200 A14 2.02458 -0.00001 0.00000 0.00037 0.00036 2.02495 A15 2.10477 0.00003 0.00000 -0.00041 -0.00041 2.10436 A16 2.09038 -0.00005 0.00000 -0.00004 -0.00004 2.09034 A17 2.08803 0.00002 0.00000 0.00046 0.00046 2.08849 A18 2.12596 -0.00001 0.00000 0.00015 0.00015 2.12611 A19 2.04365 0.00001 0.00000 0.00008 0.00008 2.04373 A20 2.11358 -0.00000 0.00000 -0.00023 -0.00023 2.11334 A21 2.06565 0.00001 0.00000 0.00029 0.00028 2.06593 A22 2.11280 -0.00001 0.00000 -0.00024 -0.00024 2.11256 A23 2.10474 -0.00000 0.00000 -0.00004 -0.00004 2.10470 A24 2.12385 -0.00006 0.00000 -0.00044 -0.00044 2.12341 A25 2.08491 0.00003 0.00000 0.00005 0.00005 2.08496 A26 2.07443 0.00004 0.00000 0.00038 0.00038 2.07482 A27 2.12155 0.00004 0.00000 0.00006 0.00006 2.12162 A28 2.07192 -0.00006 0.00000 -0.00165 -0.00166 2.07026 A29 2.08970 0.00002 0.00000 0.00161 0.00161 2.09130 A30 2.19137 -0.00002 0.00000 0.00000 -0.00000 2.19137 A31 1.99913 -0.00001 0.00000 -0.00027 -0.00027 1.99887 A32 2.09268 0.00003 0.00000 0.00027 0.00027 2.09295 A33 1.98689 0.00006 0.00000 0.00186 0.00186 1.98875 A34 1.89817 -0.00000 0.00000 0.00020 0.00020 1.89837 A35 1.86149 -0.00001 0.00000 -0.00190 -0.00190 1.85959 A36 1.92483 -0.00003 0.00000 0.00076 0.00076 1.92558 A37 1.91720 -0.00003 0.00000 -0.00125 -0.00125 1.91595 A38 1.87080 0.00002 0.00000 0.00017 0.00017 1.87097 A39 1.96642 -0.00003 0.00000 0.00005 0.00005 1.96647 A40 1.89713 0.00003 0.00000 0.00013 0.00013 1.89727 A41 1.89711 -0.00002 0.00000 -0.00023 -0.00023 1.89688 A42 1.91323 -0.00001 0.00000 -0.00009 -0.00009 1.91314 A43 1.91690 0.00004 0.00000 0.00039 0.00039 1.91728 A44 1.87045 -0.00001 0.00000 -0.00027 -0.00027 1.87018 A45 1.94471 -0.00001 0.00000 -0.00021 -0.00021 1.94450 A46 1.93829 0.00001 0.00000 0.00016 0.00016 1.93845 A47 1.94215 0.00002 0.00000 0.00035 0.00035 1.94250 A48 1.87826 -0.00000 0.00000 -0.00020 -0.00020 1.87806 A49 1.87912 -0.00001 0.00000 -0.00010 -0.00010 1.87902 A50 1.87826 -0.00001 0.00000 -0.00001 -0.00001 1.87825 D1 -3.07349 -0.00001 0.00000 0.00396 0.00390 -3.06959 D2 0.06101 -0.00035 0.00000 -0.03442 -0.03426 0.02675 D3 1.10898 -0.00002 0.00000 0.00517 0.00507 1.11405 D4 1.69414 -0.00006 0.00000 0.00260 0.00248 1.69662 D5 -2.43547 -0.00007 0.00000 0.00504 0.00491 -2.43056 D6 -0.42310 -0.00005 0.00000 0.00435 0.00423 -0.41887 D7 -1.44582 0.00002 0.00000 0.01150 0.01164 -1.43418 D8 0.70776 0.00001 0.00000 0.01393 0.01408 0.72183 D9 2.72013 0.00003 0.00000 0.01325 0.01339 2.73352 D10 -3.04811 0.00012 0.00000 0.01433 0.01433 -3.03378 D11 -0.89453 0.00011 0.00000 0.01677 0.01676 -0.87777 D12 1.11784 0.00013 0.00000 0.01608 0.01608 1.13392 D13 0.14389 -0.00002 0.00000 0.01987 0.01985 0.16374 D14 2.29747 -0.00002 0.00000 0.02231 0.02229 2.31975 D15 -1.97335 -0.00001 0.00000 0.02163 0.02160 -1.95174 D16 -3.09884 -0.00013 0.00000 -0.09453 -0.09453 3.08981 D17 0.04328 -0.00021 0.00000 -0.10186 -0.10186 -0.05859 D18 2.78367 -0.00021 0.00000 -0.09619 -0.09618 2.68749 D19 -0.35740 -0.00029 0.00000 -0.10352 -0.10351 -0.46091 D20 -3.13720 -0.00006 0.00000 -0.01063 -0.01064 3.13535 D21 0.00310 -0.00006 0.00000 -0.00919 -0.00920 -0.00610 D22 0.00391 0.00001 0.00000 -0.00378 -0.00378 0.00013 D23 -3.13898 0.00002 0.00000 -0.00234 -0.00234 -3.14132 D24 3.13850 0.00005 0.00000 0.00820 0.00819 -3.13650 D25 -0.00927 0.00008 0.00000 0.01106 0.01106 0.00178 D26 -0.00259 -0.00003 0.00000 0.00121 0.00121 -0.00138 D27 3.13282 0.00000 0.00000 0.00408 0.00408 3.13690 D28 -0.00196 -0.00000 0.00000 0.00343 0.00343 0.00147 D29 3.14045 -0.00001 0.00000 0.00188 0.00188 -3.14086 D30 3.14092 -0.00001 0.00000 0.00200 0.00200 -3.14027 D31 0.00014 -0.00001 0.00000 0.00045 0.00044 0.00059 D32 3.14133 0.00010 0.00000 -0.00360 -0.00360 3.13773 D33 0.00254 -0.00010 0.00000 -0.00556 -0.00556 -0.00302 D34 -0.00154 0.00010 0.00000 -0.00218 -0.00218 -0.00372 D35 -3.14033 -0.00010 0.00000 -0.00414 -0.00414 3.13871 D36 -0.00148 0.00000 0.00000 -0.00031 -0.00031 -0.00179 D37 3.14157 0.00001 0.00000 -0.00123 -0.00123 3.14034 D38 3.13927 0.00001 0.00000 0.00131 0.00131 3.14057 D39 -0.00087 0.00001 0.00000 0.00039 0.00039 -0.00049 D40 0.00285 -0.00002 0.00000 -0.00234 -0.00234 0.00051 D41 -3.13860 0.00000 0.00000 -0.00138 -0.00138 -3.13998 D42 -3.14018 -0.00002 0.00000 -0.00143 -0.00143 3.14157 D43 0.00155 -0.00000 0.00000 -0.00047 -0.00047 0.00108 D44 -0.00075 0.00003 0.00000 0.00185 0.00184 0.00110 D45 -3.13610 0.00000 0.00000 -0.00104 -0.00105 -3.13714 D46 3.14071 0.00001 0.00000 0.00089 0.00089 -3.14159 D47 0.00535 -0.00002 0.00000 -0.00200 -0.00200 0.00335 D48 -3.13948 0.00002 0.00000 -0.00134 -0.00134 -3.14082 D49 -1.01537 0.00001 0.00000 -0.00133 -0.00133 -1.01670 D50 1.01496 0.00001 0.00000 -0.00170 -0.00170 1.01326 D51 1.00470 0.00001 0.00000 -0.00352 -0.00352 1.00118 D52 3.12881 0.00000 0.00000 -0.00351 -0.00351 3.12530 D53 -1.12404 -0.00000 0.00000 -0.00388 -0.00388 -1.12793 D54 -1.05354 0.00002 0.00000 -0.00343 -0.00343 -1.05697 D55 1.07057 0.00001 0.00000 -0.00342 -0.00342 1.06715 D56 3.10090 0.00001 0.00000 -0.00379 -0.00379 3.09711 D57 3.13727 0.00001 0.00000 0.00275 0.00275 3.14001 D58 -1.05219 0.00000 0.00000 0.00246 0.00246 -1.04973 D59 1.03983 0.00001 0.00000 0.00278 0.00278 1.04262 D60 1.02231 -0.00000 0.00000 0.00261 0.00261 1.02491 D61 3.11603 -0.00001 0.00000 0.00232 0.00232 3.11835 D62 -1.07513 -0.00000 0.00000 0.00264 0.00264 -1.07248 D63 -1.02839 -0.00001 0.00000 0.00276 0.00276 -1.02563 D64 1.06533 -0.00002 0.00000 0.00248 0.00248 1.06781 D65 -3.12583 -0.00001 0.00000 0.00280 0.00280 -3.12303 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.257804 0.001800 NO RMS Displacement 0.068907 0.001200 NO Predicted change in Energy=-5.859675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392645 -0.588218 -0.247759 2 8 0 0.745477 -1.249692 1.726367 3 6 0 1.493910 -0.612087 2.560320 4 6 0 1.656435 -1.067155 3.918735 5 6 0 2.480713 -0.366146 4.812608 6 6 0 3.159688 0.773613 4.434580 7 6 0 3.012988 1.231309 3.113416 8 6 0 2.215091 0.572177 2.204179 9 1 0 2.126843 0.948659 1.192863 10 1 0 3.540818 2.126261 2.796335 11 1 0 3.791988 1.305735 5.135538 12 1 0 2.562869 -0.758710 5.820621 13 6 0 0.960056 -2.264340 4.368317 14 8 0 1.024520 -2.746788 5.494988 15 1 0 0.333586 -2.746365 3.598166 16 6 0 -0.575964 -1.693353 -0.526775 17 6 0 -2.040780 -1.293292 -0.352133 18 6 0 -3.004813 -2.444081 -0.643344 19 1 0 -4.045795 -2.136125 -0.510767 20 1 0 -2.893353 -2.799761 -1.672223 21 1 0 -2.822514 -3.293432 0.022286 22 1 0 -2.188543 -0.940748 0.673753 23 1 0 -2.255655 -0.451709 -1.016464 24 1 0 -0.402386 -2.065605 -1.538780 25 1 0 -0.329068 -2.506169 0.163939 26 35 0 0.340862 0.645888 -2.456239 27 1 0 1.440023 -0.725521 -0.433497 28 1 0 0.070852 0.337960 0.187704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.111684 0.000000 3 C 3.016399 1.289251 0.000000 4 C 4.380207 2.381101 1.441802 0.000000 5 C 5.478746 3.649189 2.471249 1.403515 0.000000 6 C 5.606729 4.154106 2.864932 2.431932 1.379480 7 C 4.634045 3.636052 2.451861 2.787778 2.392161 8 C 3.268000 2.388990 1.431580 2.437049 2.784764 9 H 2.728521 2.650575 2.169441 3.422743 3.867363 10 H 5.152271 4.511742 3.426964 3.874091 3.376577 11 H 6.642474 5.237736 3.948538 3.416401 2.149165 12 H 6.447028 4.506317 3.434201 2.129303 1.084871 13 C 4.943632 2.838213 2.506749 1.456132 2.472435 14 O 6.167482 4.064685 3.659173 2.388526 2.872907 15 H 4.410468 2.431731 2.641707 2.161583 3.427895 16 C 1.495787 2.649470 3.870875 5.013810 6.293947 17 C 2.535661 3.476390 4.630384 5.653393 6.926619 18 C 3.891457 4.594210 5.818777 6.666013 8.011006 19 H 4.707965 5.361606 6.514798 7.299220 8.606187 20 H 4.209252 5.214807 6.476759 7.413590 8.766761 21 H 4.210505 4.450991 5.680030 6.340316 7.722720 22 H 2.763330 3.132397 4.150616 5.032866 6.265959 23 H 2.760984 4.143270 5.184433 6.327671 7.511231 24 H 2.116952 3.555910 4.744605 5.917780 7.179175 25 H 2.090192 2.274767 3.557167 4.484582 5.838210 26 Br 2.530432 4.609895 5.298858 6.730940 7.644562 27 H 1.072545 2.328554 2.996450 4.370981 5.360393 28 H 1.072839 2.311545 2.925233 4.290573 5.262408 6 7 8 9 10 6 C 0.000000 7 C 1.405874 0.000000 8 C 2.430541 1.377609 0.000000 9 H 3.406779 2.133933 1.082722 0.000000 10 H 2.158417 1.086317 2.126823 2.440736 0.000000 11 H 1.083650 2.168261 3.408456 4.294752 2.491629 12 H 2.150655 3.389947 3.869220 4.951906 4.292522 13 C 3.751258 4.243685 3.782120 4.665647 5.329994 14 O 4.251662 5.044912 4.823112 5.777519 6.112371 15 H 4.590935 4.820380 4.061524 4.759670 5.888272 16 C 6.682519 5.889416 4.514502 4.152415 6.525366 17 C 7.364074 6.627534 5.303503 4.978196 7.263637 18 C 8.610455 7.989722 6.667353 6.419987 8.692796 19 H 9.210973 8.619787 7.341970 7.107722 9.309218 20 H 9.311356 8.604460 7.245182 6.889248 9.253770 21 H 8.473248 8.005089 6.714242 6.622818 8.806838 22 H 6.759174 6.142126 4.901340 4.739398 6.836481 23 H 7.780825 6.902685 5.604325 5.103768 7.401517 24 H 7.512028 6.646605 5.274355 4.790059 7.205125 25 H 6.416133 5.817000 4.484589 4.361883 6.585205 26 Br 7.446173 6.205162 5.023710 4.073984 6.326196 27 H 5.376135 4.345572 3.040080 2.433033 4.793518 28 H 5.269408 4.244294 2.952760 2.368628 4.695065 11 12 13 14 15 11 H 0.000000 12 H 2.498400 0.000000 13 C 4.621028 2.635360 0.000000 14 O 4.920469 2.534760 1.227314 0.000000 15 H 5.544688 3.722873 1.103605 2.018743 0.000000 16 C 7.754696 7.142498 5.162103 6.319249 4.353304 17 C 8.419658 7.718954 5.677200 6.759996 4.832587 18 C 9.677453 8.696115 6.392905 7.348897 5.406172 19 H 10.254657 9.255171 6.991455 7.883534 6.036117 20 H 10.387227 9.490994 7.184953 8.168320 6.180048 21 H 9.541976 8.309504 5.852764 6.711852 4.800747 22 H 7.792365 7.007090 5.031438 6.068761 4.263048 23 H 8.803960 8.370075 6.528575 7.643687 5.767532 24 H 8.573519 8.041238 6.065438 7.209298 5.233862 25 H 7.498700 6.589004 4.404216 5.505469 3.505813 26 Br 8.365449 8.684275 7.444958 8.671774 6.939976 27 H 6.377452 6.354202 5.065151 6.277348 4.643525 28 H 6.266139 6.256404 5.004015 6.212279 4.605794 16 17 18 19 20 16 C 0.000000 17 C 1.528475 0.000000 18 C 2.544895 1.529209 0.000000 19 H 3.498004 2.180738 1.093644 0.000000 20 H 2.811847 2.176917 1.094314 1.765649 0.000000 21 H 2.812242 2.179876 1.094392 1.766330 1.766377 22 H 2.146647 1.094789 2.158947 2.506272 3.075108 23 H 2.145422 1.093512 2.161018 2.509499 2.519925 24 H 1.092179 2.165395 2.778071 3.786319 2.600329 25 H 1.094858 2.160408 2.795564 3.795553 3.167530 26 Br 3.167878 3.722889 4.901841 5.546821 4.790337 27 H 2.238215 3.527744 4.770121 5.664802 4.961357 28 H 2.248351 2.722388 4.229670 4.853425 4.700120 21 22 23 24 25 21 H 0.000000 22 H 2.522191 0.000000 23 H 3.078265 1.760823 0.000000 24 H 3.130735 3.057935 2.512385 0.000000 25 H 2.618611 2.483567 3.053833 1.760320 0.000000 26 Br 5.627457 4.325755 3.165371 2.957422 4.153264 27 H 4.997112 3.799845 3.751381 2.532182 2.580178 28 H 4.646066 2.641250 2.736098 2.996970 2.872206 26 27 28 26 Br 0.000000 27 H 2.679628 0.000000 28 H 2.675474 1.841606 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219221 -0.029961 -0.278419 2 8 0 -0.800528 0.584537 -0.325527 3 6 0 -1.785969 -0.214258 -0.095307 4 6 0 -3.146520 0.262523 -0.075988 5 6 0 -4.209155 -0.621083 0.168767 6 6 0 -3.999202 -1.964776 0.399791 7 6 0 -2.678683 -2.446924 0.384160 8 6 0 -1.607491 -1.613936 0.146494 9 1 0 -0.602976 -2.017853 0.137169 10 1 0 -2.493130 -3.502326 0.562429 11 1 0 -4.829021 -2.635637 0.588586 12 1 0 -5.209901 -0.202215 0.169792 13 6 0 -3.421822 1.672700 -0.312481 14 8 0 -4.534506 2.190485 -0.324008 15 1 0 -2.525312 2.290555 -0.492676 16 6 0 1.726808 1.357615 -0.511580 17 6 0 2.136406 2.091122 0.765305 18 6 0 2.649332 3.505886 0.493592 19 1 0 2.934795 4.011892 1.420159 20 1 0 3.528517 3.487195 -0.157720 21 1 0 1.886364 4.117846 0.002595 22 1 0 1.272928 2.135907 1.436842 23 1 0 2.909311 1.506882 1.272304 24 1 0 2.566166 1.312204 -1.208911 25 1 0 0.920494 1.904830 -1.010707 26 35 0 3.400219 -1.301120 -0.103816 27 1 0 0.996722 -0.672388 -1.107958 28 1 0 1.020101 -0.391298 0.711920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6817890 0.2097612 0.1640348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1094.7370666646 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.82D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.47D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000676 0.000264 0.000198 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -3152.43315866 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0017 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 0.000484077 0.000206095 -0.000036885 2 8 -0.000688111 -0.000445575 0.000206688 3 6 0.000494906 0.000199675 -0.000273127 4 6 -0.000098492 0.000166423 -0.000056238 5 6 -0.000028462 -0.000006451 0.000048203 6 6 -0.000014200 -0.000003846 -0.000053271 7 6 -0.000005334 0.000075463 0.000011306 8 6 -0.000055818 0.000020941 0.000099253 9 1 0.000017466 0.000047535 0.000122426 10 1 0.000014464 -0.000012385 0.000000024 11 1 0.000015666 -0.000007212 -0.000005800 12 1 0.000002069 -0.000000532 -0.000018641 13 6 0.000104164 -0.000126028 0.000000159 14 8 -0.000064979 0.000017210 -0.000011474 15 1 -0.000055243 0.000028931 0.000019350 16 6 0.000020373 -0.000078032 0.000056179 17 6 0.000022452 0.000060640 -0.000035643 18 6 0.000043687 -0.000010101 0.000024239 19 1 0.000002627 0.000007225 0.000018653 20 1 -0.000000322 0.000020629 -0.000004257 21 1 0.000014857 -0.000005076 -0.000004845 22 1 -0.000009075 0.000019078 -0.000023820 23 1 -0.000006362 -0.000008573 -0.000042063 24 1 -0.000020991 0.000001106 -0.000017739 25 1 -0.000009810 -0.000041885 -0.000020894 26 35 -0.000339152 0.000072264 0.000040088 27 1 -0.000049643 -0.000080887 0.000048501 28 1 0.000209190 -0.000116634 -0.000090374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688111 RMS 0.000142098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375107 RMS 0.000084407 Search for a saddle point. Step number 28 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01868 0.00070 0.00152 0.00305 0.00354 Eigenvalues --- 0.00688 0.01335 0.01546 0.01610 0.01659 Eigenvalues --- 0.01992 0.02052 0.02136 0.02180 0.02209 Eigenvalues --- 0.02216 0.02292 0.03211 0.03516 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06782 Eigenvalues --- 0.07040 0.07929 0.08209 0.08269 0.11883 Eigenvalues --- 0.12051 0.12159 0.12967 0.15962 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16038 0.17476 0.20211 0.21905 0.21994 Eigenvalues --- 0.22011 0.22106 0.22467 0.22770 0.24451 Eigenvalues --- 0.24966 0.25178 0.29202 0.29285 0.31258 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34570 0.34587 0.35200 0.35395 Eigenvalues --- 0.35522 0.35538 0.36506 0.37135 0.37634 Eigenvalues --- 0.37743 0.39059 0.42814 0.44012 0.47706 Eigenvalues --- 0.48907 0.70410 0.91828 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 0.61821 -0.40275 0.27746 0.20711 0.20066 D10 D13 D12 D11 A8 1 -0.19345 0.18615 -0.17894 -0.17248 0.13957 RFO step: Lambda0=1.548377940D-08 Lambda=-1.28118176D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00723293 RMS(Int)= 0.00002373 Iteration 2 RMS(Cart)= 0.00006780 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99051 0.00001 0.00000 0.00167 0.00166 3.99216 R2 2.82663 -0.00000 0.00000 -0.00032 -0.00032 2.82631 R3 4.78182 0.00001 0.00000 -0.00003 -0.00003 4.78179 R4 2.02682 -0.00005 0.00000 0.00002 0.00002 2.02683 R5 2.02737 -0.00022 0.00000 -0.00066 -0.00066 2.02671 R6 2.43633 0.00031 0.00000 0.00030 0.00030 2.43664 R7 4.36819 0.00003 0.00000 -0.00419 -0.00417 4.36401 R8 2.72461 -0.00007 0.00000 -0.00008 -0.00008 2.72453 R9 2.70529 0.00005 0.00000 0.00002 0.00002 2.70532 R10 2.65226 -0.00001 0.00000 -0.00004 -0.00004 2.65222 R11 2.75169 0.00008 0.00000 0.00023 0.00023 2.75192 R12 2.60684 -0.00000 0.00000 0.00003 0.00003 2.60687 R13 2.05011 -0.00002 0.00000 -0.00004 -0.00004 2.05007 R14 2.65672 -0.00005 0.00000 -0.00009 -0.00009 2.65663 R15 2.04780 0.00000 0.00000 0.00001 0.00001 2.04781 R16 2.60330 0.00001 0.00000 0.00002 0.00002 2.60333 R17 2.05284 -0.00000 0.00000 -0.00001 -0.00001 2.05283 R18 2.04605 -0.00010 0.00000 -0.00019 -0.00019 2.04586 R19 2.31929 -0.00002 0.00000 -0.00001 -0.00001 2.31928 R20 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08550 R21 2.88840 -0.00005 0.00000 -0.00010 -0.00010 2.88830 R22 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395 R23 2.06898 0.00002 0.00000 0.00016 0.00016 2.06914 R24 2.88979 -0.00005 0.00000 -0.00014 -0.00014 2.88964 R25 2.06885 -0.00001 0.00000 -0.00004 -0.00004 2.06881 R26 2.06644 0.00002 0.00000 -0.00002 -0.00002 2.06642 R27 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R28 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 R29 2.06810 0.00000 0.00000 0.00001 0.00001 2.06811 A1 1.62196 -0.00014 0.00000 -0.00032 -0.00034 1.62163 A2 2.90484 0.00038 0.00000 0.00094 0.00091 2.90575 A3 1.52941 0.00008 0.00000 0.00282 0.00282 1.53224 A4 1.75613 -0.00024 0.00000 -0.00090 -0.00093 1.75521 A5 2.10073 -0.00004 0.00000 -0.00009 -0.00009 2.10064 A6 2.11684 0.00013 0.00000 0.00019 0.00019 2.11703 A7 1.50202 0.00019 0.00000 0.00305 0.00305 1.50507 A8 1.49781 0.00004 0.00000 -0.00168 -0.00166 1.49615 A9 2.06430 -0.00009 0.00000 -0.00012 -0.00012 2.06418 A10 2.14933 -0.00017 0.00000 0.00112 0.00111 2.15044 A11 1.83415 -0.00020 0.00000 -0.00263 -0.00262 1.83152 A12 2.11623 -0.00030 0.00000 -0.00084 -0.00085 2.11538 A13 2.14200 0.00037 0.00000 0.00110 0.00110 2.14309 A14 2.02495 -0.00008 0.00000 -0.00023 -0.00023 2.02471 A15 2.10436 0.00006 0.00000 0.00018 0.00018 2.10455 A16 2.09034 -0.00007 0.00000 -0.00015 -0.00015 2.09019 A17 2.08849 0.00001 0.00000 -0.00004 -0.00004 2.08845 A18 2.12611 -0.00001 0.00000 -0.00007 -0.00007 2.12604 A19 2.04373 0.00000 0.00000 0.00002 0.00002 2.04376 A20 2.11334 0.00001 0.00000 0.00005 0.00005 2.11339 A21 2.06593 0.00000 0.00000 0.00003 0.00002 2.06596 A22 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A23 2.10470 -0.00000 0.00000 -0.00003 -0.00003 2.10467 A24 2.12341 -0.00002 0.00000 -0.00010 -0.00010 2.12331 A25 2.08496 0.00001 0.00000 0.00003 0.00003 2.08499 A26 2.07482 0.00001 0.00000 0.00006 0.00006 2.07488 A27 2.12162 0.00005 0.00000 0.00019 0.00019 2.12181 A28 2.07026 0.00005 0.00000 0.00027 0.00027 2.07053 A29 2.09130 -0.00010 0.00000 -0.00046 -0.00046 2.09085 A30 2.19137 0.00004 0.00000 0.00019 0.00019 2.19155 A31 1.99887 -0.00001 0.00000 -0.00004 -0.00004 1.99882 A32 2.09295 -0.00003 0.00000 -0.00014 -0.00014 2.09281 A33 1.98875 -0.00012 0.00000 -0.00005 -0.00005 1.98870 A34 1.89837 0.00006 0.00000 0.00021 0.00021 1.89858 A35 1.85959 0.00004 0.00000 -0.00011 -0.00011 1.85948 A36 1.92558 -0.00000 0.00000 -0.00010 -0.00010 1.92548 A37 1.91595 0.00005 0.00000 0.00013 0.00013 1.91609 A38 1.87097 -0.00003 0.00000 -0.00008 -0.00008 1.87089 A39 1.96647 -0.00006 0.00000 -0.00028 -0.00028 1.96619 A40 1.89727 0.00002 0.00000 -0.00000 -0.00001 1.89726 A41 1.89688 0.00002 0.00000 0.00009 0.00009 1.89697 A42 1.91314 0.00001 0.00000 -0.00004 -0.00004 1.91310 A43 1.91728 0.00002 0.00000 0.00012 0.00012 1.91740 A44 1.87018 -0.00001 0.00000 0.00014 0.00014 1.87032 A45 1.94450 -0.00001 0.00000 -0.00011 -0.00011 1.94439 A46 1.93845 -0.00002 0.00000 -0.00007 -0.00007 1.93838 A47 1.94250 -0.00000 0.00000 0.00004 0.00004 1.94255 A48 1.87806 0.00001 0.00000 0.00004 0.00004 1.87810 A49 1.87902 0.00001 0.00000 0.00004 0.00004 1.87906 A50 1.87825 0.00001 0.00000 0.00006 0.00006 1.87831 D1 -3.06959 0.00011 0.00000 0.01051 0.01052 -3.05907 D2 0.02675 -0.00027 0.00000 -0.01534 -0.01536 0.01139 D3 1.11405 0.00015 0.00000 0.01050 0.01050 1.12455 D4 1.69662 0.00001 0.00000 0.00167 0.00168 1.69829 D5 -2.43056 -0.00003 0.00000 0.00166 0.00167 -2.42889 D6 -0.41887 -0.00001 0.00000 0.00161 0.00162 -0.41725 D7 -1.43418 0.00009 0.00000 0.00779 0.00777 -1.42640 D8 0.72183 0.00005 0.00000 0.00778 0.00776 0.72960 D9 2.73352 0.00007 0.00000 0.00773 0.00772 2.74123 D10 -3.03378 0.00001 0.00000 0.00475 0.00475 -3.02903 D11 -0.87777 -0.00003 0.00000 0.00474 0.00474 -0.87303 D12 1.13392 -0.00000 0.00000 0.00469 0.00469 1.13861 D13 0.16374 0.00002 0.00000 0.00527 0.00527 0.16902 D14 2.31975 -0.00002 0.00000 0.00526 0.00526 2.32502 D15 -1.95174 0.00000 0.00000 0.00521 0.00521 -1.94653 D16 3.08981 -0.00012 0.00000 -0.01174 -0.01175 3.07806 D17 -0.05859 -0.00002 0.00000 -0.00735 -0.00736 -0.06594 D18 2.68749 0.00003 0.00000 -0.00842 -0.00841 2.67908 D19 -0.46091 0.00013 0.00000 -0.00403 -0.00402 -0.46493 D20 3.13535 0.00004 0.00000 0.00117 0.00117 3.13652 D21 -0.00610 0.00004 0.00000 0.00116 0.00116 -0.00494 D22 0.00013 -0.00005 0.00000 -0.00294 -0.00294 -0.00281 D23 -3.14132 -0.00005 0.00000 -0.00295 -0.00295 3.13891 D24 -3.13650 -0.00004 0.00000 -0.00145 -0.00145 -3.13795 D25 0.00178 -0.00003 0.00000 -0.00113 -0.00113 0.00065 D26 -0.00138 0.00005 0.00000 0.00272 0.00272 0.00134 D27 3.13690 0.00006 0.00000 0.00305 0.00305 3.13995 D28 0.00147 0.00002 0.00000 0.00128 0.00128 0.00275 D29 -3.14086 0.00002 0.00000 0.00107 0.00107 -3.13979 D30 -3.14027 0.00002 0.00000 0.00130 0.00130 -3.13897 D31 0.00059 0.00002 0.00000 0.00109 0.00109 0.00167 D32 3.13773 0.00006 0.00000 -0.00045 -0.00045 3.13728 D33 -0.00302 -0.00006 0.00000 -0.00085 -0.00085 -0.00387 D34 -0.00372 0.00005 0.00000 -0.00046 -0.00046 -0.00418 D35 3.13871 -0.00006 0.00000 -0.00086 -0.00086 3.13785 D36 -0.00179 0.00003 0.00000 0.00076 0.00076 -0.00103 D37 3.14034 0.00001 0.00000 0.00011 0.00011 3.14045 D38 3.14057 0.00002 0.00000 0.00098 0.00098 3.14155 D39 -0.00049 0.00001 0.00000 0.00033 0.00033 -0.00015 D40 0.00051 -0.00003 0.00000 -0.00101 -0.00101 -0.00050 D41 -3.13998 -0.00002 0.00000 -0.00093 -0.00093 -3.14091 D42 3.14157 -0.00001 0.00000 -0.00037 -0.00037 3.14120 D43 0.00108 -0.00000 0.00000 -0.00029 -0.00029 0.00079 D44 0.00110 -0.00001 0.00000 -0.00081 -0.00081 0.00029 D45 -3.13714 -0.00002 0.00000 -0.00114 -0.00114 -3.13828 D46 -3.14159 -0.00002 0.00000 -0.00089 -0.00089 3.14071 D47 0.00335 -0.00003 0.00000 -0.00122 -0.00122 0.00213 D48 -3.14082 0.00002 0.00000 -0.00087 -0.00087 3.14150 D49 -1.01670 0.00000 0.00000 -0.00111 -0.00111 -1.01781 D50 1.01326 0.00002 0.00000 -0.00090 -0.00090 1.01236 D51 1.00118 0.00002 0.00000 -0.00103 -0.00103 1.00015 D52 3.12530 0.00001 0.00000 -0.00127 -0.00127 3.12403 D53 -1.12793 0.00002 0.00000 -0.00106 -0.00106 -1.12899 D54 -1.05697 0.00003 0.00000 -0.00095 -0.00095 -1.05792 D55 1.06715 0.00001 0.00000 -0.00119 -0.00119 1.06596 D56 3.09711 0.00003 0.00000 -0.00098 -0.00098 3.09613 D57 3.14001 -0.00001 0.00000 0.00101 0.00101 3.14102 D58 -1.04973 -0.00001 0.00000 0.00094 0.00094 -1.04879 D59 1.04262 -0.00001 0.00000 0.00100 0.00100 1.04362 D60 1.02491 -0.00000 0.00000 0.00123 0.00123 1.02615 D61 3.11835 -0.00001 0.00000 0.00116 0.00116 3.11952 D62 -1.07248 -0.00000 0.00000 0.00122 0.00122 -1.07126 D63 -1.02563 -0.00001 0.00000 0.00102 0.00102 -1.02461 D64 1.06781 -0.00001 0.00000 0.00095 0.00095 1.06876 D65 -3.12303 -0.00001 0.00000 0.00101 0.00101 -3.12202 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.032683 0.001800 NO RMS Displacement 0.007258 0.001200 NO Predicted change in Energy=-6.395612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396789 -0.591867 -0.252870 2 8 0 0.757630 -1.256490 1.719687 3 6 0 1.501662 -0.616126 2.555708 4 6 0 1.656525 -1.068038 3.916026 5 6 0 2.474548 -0.364324 4.813480 6 6 0 3.153385 0.776254 4.437611 7 6 0 3.012279 1.232438 3.115364 8 6 0 2.220797 0.570326 2.202674 9 1 0 2.136172 0.946584 1.191071 10 1 0 3.539396 2.128478 2.800191 11 1 0 3.780926 1.310475 5.141248 12 1 0 2.551785 -0.755301 5.822474 13 6 0 0.958653 -2.265153 4.363872 14 8 0 1.016982 -2.745623 5.491719 15 1 0 0.336756 -2.748937 3.591129 16 6 0 -0.574662 -1.695181 -0.528296 17 6 0 -2.038068 -1.292390 -0.348616 18 6 0 -3.004912 -2.441302 -0.637513 19 1 0 -4.044956 -2.131290 -0.502371 20 1 0 -2.896609 -2.797047 -1.666704 21 1 0 -2.822620 -3.291052 0.027617 22 1 0 -2.181840 -0.940481 0.678030 23 1 0 -2.253546 -0.449936 -1.011626 24 1 0 -0.405448 -2.068063 -1.540826 25 1 0 -0.326683 -2.508345 0.161753 26 35 0 0.323567 0.651452 -2.455552 27 1 0 1.442709 -0.729674 -0.446350 28 1 0 0.079277 0.332917 0.187807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.112560 0.000000 3 C 3.018186 1.289412 0.000000 4 C 4.381024 2.380637 1.441760 0.000000 5 C 5.480581 3.649017 2.471324 1.403495 0.000000 6 C 5.609919 4.154371 2.865042 2.431882 1.379497 7 C 4.638306 3.636774 2.452012 2.787708 2.392154 8 C 3.272215 2.389852 1.431592 2.436845 2.784649 9 H 2.734456 2.652046 2.169539 3.422593 3.867147 10 H 5.157271 4.512619 3.427095 3.874017 3.376581 11 H 6.645886 5.238007 3.948652 3.416368 2.149187 12 H 6.448296 4.505890 3.434223 2.129281 1.084849 13 C 4.942660 2.837169 2.506712 1.456254 2.472496 14 O 6.166329 4.063620 3.659212 2.388747 2.873167 15 H 4.408275 2.430397 2.641588 2.161659 3.427926 16 C 1.495620 2.649693 3.871248 5.012335 6.293126 17 C 2.535434 3.477799 4.628404 5.646903 6.918977 18 C 3.891006 4.595312 5.816970 6.659547 8.003227 19 H 4.707566 5.363548 6.512492 7.291065 8.595602 20 H 4.208113 5.214827 6.475336 7.408602 8.761293 21 H 4.210566 4.452047 5.678547 6.334371 7.715582 22 H 2.763591 3.134548 4.147176 5.023339 6.254267 23 H 2.760459 4.144609 5.182189 6.320796 7.502937 24 H 2.116972 3.555607 4.746239 5.918531 7.181525 25 H 2.090027 2.273770 3.557297 4.483544 5.838004 26 Br 2.530417 4.610995 5.301640 6.732788 7.648356 27 H 1.072555 2.332078 3.004784 4.380701 5.372522 28 H 1.072490 2.309336 2.920756 4.283690 5.255504 6 7 8 9 10 6 C 0.000000 7 C 1.405827 0.000000 8 C 2.430446 1.377621 0.000000 9 H 3.406429 2.133584 1.082623 0.000000 10 H 2.158393 1.086313 2.126869 2.440324 0.000000 11 H 1.083654 2.168205 3.408378 4.294361 2.491589 12 H 2.150681 3.389927 3.869081 4.951670 4.292523 13 C 3.751325 4.243736 3.782027 4.665670 5.330040 14 O 4.251937 5.045120 4.823122 5.777590 6.112590 15 H 4.590958 4.820386 4.061394 4.759732 5.888265 16 C 6.683304 5.891804 4.517223 4.157375 6.528757 17 C 7.357882 6.624192 5.302520 4.980755 7.261228 18 C 8.604311 7.986679 6.666678 6.422790 8.690723 19 H 9.201812 8.614363 7.340004 7.109670 9.304566 20 H 9.307715 8.603481 7.245628 6.892789 9.253978 21 H 8.467801 8.002636 6.713953 6.625768 8.805323 22 H 6.748796 6.135230 4.897988 4.740196 6.830419 23 H 7.773842 6.898648 5.602893 5.106052 7.398402 24 H 7.516457 6.652388 5.279398 4.796998 7.212294 25 H 6.417353 5.819445 4.487006 4.365969 6.588479 26 Br 7.452458 6.213037 5.030420 4.082952 6.336087 27 H 5.389555 4.358812 3.051680 2.443742 4.806783 28 H 5.263793 4.240546 2.949942 2.369376 4.692656 11 12 13 14 15 11 H 0.000000 12 H 2.498457 0.000000 13 C 4.621110 2.635383 0.000000 14 O 4.920787 2.535034 1.227311 0.000000 15 H 5.544727 3.722880 1.103601 2.018653 0.000000 16 C 7.755568 7.140751 5.158413 6.314851 4.348649 17 C 8.412741 7.709576 5.668699 6.749424 4.825236 18 C 9.670445 8.686249 6.383943 7.337284 5.398407 19 H 10.244053 9.241970 6.980999 7.869546 6.028070 20 H 10.383132 9.483750 7.177312 8.158546 6.172663 21 H 9.535727 8.300279 5.844108 6.700481 4.793137 22 H 7.780855 6.993340 5.020248 6.054965 4.254408 23 H 8.796122 8.359987 6.519910 7.632826 5.760246 24 H 8.578482 8.042808 6.063421 7.206877 5.229858 25 H 7.500081 6.588058 4.401027 5.501843 3.501236 26 Br 8.372515 8.687325 7.444089 8.670644 6.937231 27 H 6.391457 6.366229 5.072499 6.285377 4.647773 28 H 6.260544 6.248759 4.996278 6.203884 4.598556 16 17 18 19 20 16 C 0.000000 17 C 1.528424 0.000000 18 C 2.544551 1.529133 0.000000 19 H 3.497685 2.180595 1.093646 0.000000 20 H 2.810964 2.176796 1.094312 1.765674 0.000000 21 H 2.812322 2.179844 1.094396 1.766364 1.766420 22 H 2.146582 1.094766 2.158834 2.506507 3.074982 23 H 2.145436 1.093501 2.161030 2.509072 2.520236 24 H 1.092196 2.165290 2.777138 3.785288 2.598681 25 H 1.094942 2.160523 2.795752 3.795891 3.167195 26 Br 3.166673 3.714165 4.893789 5.535573 4.783718 27 H 2.238014 3.527323 4.769439 5.664109 4.959130 28 H 2.248025 2.722595 4.229618 4.853655 4.700190 21 22 23 24 25 21 H 0.000000 22 H 2.521670 0.000000 23 H 3.078281 1.760885 0.000000 24 H 3.130245 3.057831 2.512739 0.000000 25 H 2.619222 2.483213 3.053960 1.760348 0.000000 26 Br 5.622096 4.316324 3.152696 2.960398 4.154206 27 H 4.997833 3.800793 3.749679 2.530780 2.581513 28 H 4.645408 2.640930 2.737437 2.997972 2.870235 26 27 28 26 Br 0.000000 27 H 2.682700 0.000000 28 H 2.673666 1.841249 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219714 -0.032907 -0.289848 2 8 0 -0.801613 0.579062 -0.341231 3 6 0 -1.787150 -0.218412 -0.105994 4 6 0 -3.146149 0.262125 -0.076400 5 6 0 -4.209624 -0.618582 0.174946 6 6 0 -4.001810 -1.962886 0.404455 7 6 0 -2.682689 -2.448412 0.381323 8 6 0 -1.610871 -1.618226 0.136704 9 1 0 -0.607609 -2.024852 0.122824 10 1 0 -2.498753 -3.504168 0.559144 11 1 0 -4.832219 -2.631577 0.598305 12 1 0 -5.209162 -0.196961 0.182555 13 6 0 -3.419005 1.673491 -0.309368 14 8 0 -4.530153 2.194670 -0.312868 15 1 0 -2.521896 2.289030 -0.494417 16 6 0 1.725469 1.356214 -0.516635 17 6 0 2.131940 2.085127 0.763813 18 6 0 2.644176 3.501204 0.498124 19 1 0 2.928408 4.003675 1.426992 20 1 0 3.524023 3.485541 -0.152370 21 1 0 1.881304 4.114620 0.008787 22 1 0 1.267048 2.126865 1.433688 23 1 0 2.904287 1.499624 1.270182 24 1 0 2.566008 1.315111 -1.212836 25 1 0 0.918976 1.904119 -1.014899 26 35 0 3.403742 -1.296359 -0.098216 27 1 0 1.003637 -0.673769 -1.122303 28 1 0 1.015090 -0.396976 0.697986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6829341 0.2096554 0.1640568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1094.8201206382 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.83D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.58D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000194 0.000096 -0.000097 Ang= -0.03 deg. 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. SCF Done: E(RB3LYP) = -3152.43316708 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0017 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 0.000333741 0.000255688 -0.000123960 2 8 -0.000287126 -0.000367152 0.000123102 3 6 -0.000049102 0.000325832 -0.000081656 4 6 0.000042143 0.000046762 0.000007834 5 6 -0.000018205 -0.000035876 0.000011361 6 6 0.000002814 0.000018113 -0.000025537 7 6 0.000009842 0.000011956 0.000039289 8 6 -0.000009321 -0.000095787 -0.000018274 9 1 0.000008875 0.000007367 -0.000002060 10 1 -0.000009265 0.000000015 0.000001699 11 1 0.000011362 -0.000006495 -0.000001787 12 1 -0.000000681 0.000002149 0.000001062 13 6 0.000093584 -0.000132713 -0.000017056 14 8 -0.000034067 0.000054781 -0.000008338 15 1 -0.000036090 0.000036208 0.000014059 16 6 0.000022141 -0.000105277 0.000060397 17 6 0.000002319 0.000019712 -0.000018384 18 6 0.000005868 -0.000018009 0.000034570 19 1 -0.000001319 -0.000006984 0.000017360 20 1 -0.000010658 0.000017612 -0.000008381 21 1 0.000010750 -0.000011334 -0.000011566 22 1 -0.000013361 0.000036728 -0.000008443 23 1 0.000016183 -0.000033479 -0.000026168 24 1 -0.000007750 0.000009338 -0.000032757 25 1 -0.000028601 -0.000016163 -0.000047394 26 35 -0.000213784 0.000004792 0.000058812 27 1 0.000031630 -0.000076452 0.000082144 28 1 0.000128076 0.000058668 -0.000019927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367152 RMS 0.000091416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283936 RMS 0.000053945 Search for a saddle point. Step number 29 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01883 0.00093 0.00204 0.00236 0.00353 Eigenvalues --- 0.00677 0.01320 0.01342 0.01596 0.01657 Eigenvalues --- 0.01991 0.02053 0.02138 0.02207 0.02211 Eigenvalues --- 0.02247 0.02340 0.03208 0.03487 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06774 Eigenvalues --- 0.07020 0.07929 0.08208 0.08269 0.11874 Eigenvalues --- 0.12050 0.12159 0.12938 0.15959 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16038 0.17345 0.20202 0.21904 0.21993 Eigenvalues --- 0.22009 0.22107 0.22467 0.22718 0.24450 Eigenvalues --- 0.24967 0.25198 0.29202 0.29286 0.31255 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34437 0.34570 0.34587 0.35200 0.35395 Eigenvalues --- 0.35522 0.35538 0.36502 0.37135 0.37634 Eigenvalues --- 0.37742 0.39059 0.42814 0.44010 0.47707 Eigenvalues --- 0.48905 0.70405 0.91828 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 0.61950 -0.40252 0.26297 0.22342 0.21650 D13 D10 D12 D11 A8 1 0.20139 -0.17903 -0.16393 -0.15700 0.13557 RFO step: Lambda0=4.169489019D-07 Lambda=-8.55111307D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00900802 RMS(Int)= 0.00004032 Iteration 2 RMS(Cart)= 0.00008461 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99216 -0.00002 0.00000 -0.00470 -0.00473 3.98743 R2 2.82631 0.00009 0.00000 0.00024 0.00024 2.82655 R3 4.78179 -0.00004 0.00000 0.00249 0.00249 4.78429 R4 2.02683 0.00003 0.00000 0.00025 0.00025 2.02709 R5 2.02671 -0.00005 0.00000 -0.00082 -0.00083 2.02588 R6 2.43664 0.00007 0.00000 0.00022 0.00022 2.43686 R7 4.36401 0.00007 0.00000 -0.00833 -0.00830 4.35571 R8 2.72453 0.00001 0.00000 0.00002 0.00002 2.72455 R9 2.70532 -0.00005 0.00000 -0.00051 -0.00051 2.70481 R10 2.65222 -0.00002 0.00000 -0.00012 -0.00012 2.65211 R11 2.75192 0.00002 0.00000 0.00022 0.00022 2.75214 R12 2.60687 0.00001 0.00000 0.00009 0.00009 2.60696 R13 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R14 2.65663 -0.00002 0.00000 -0.00010 -0.00010 2.65652 R15 2.04781 0.00000 0.00000 0.00001 0.00001 2.04782 R16 2.60333 0.00003 0.00000 0.00014 0.00014 2.60347 R17 2.05283 -0.00000 0.00000 -0.00004 -0.00004 2.05279 R18 2.04586 0.00000 0.00000 0.00013 0.00013 2.04599 R19 2.31928 -0.00003 0.00000 -0.00009 -0.00009 2.31919 R20 2.08550 -0.00001 0.00000 -0.00007 -0.00007 2.08543 R21 2.88830 -0.00001 0.00000 -0.00001 -0.00001 2.88830 R22 2.06395 0.00003 0.00000 0.00014 0.00014 2.06409 R23 2.06914 -0.00002 0.00000 -0.00004 -0.00004 2.06910 R24 2.88964 0.00000 0.00000 0.00006 0.00006 2.88971 R25 2.06881 0.00001 0.00000 0.00002 0.00002 2.06883 R26 2.06642 -0.00001 0.00000 -0.00014 -0.00014 2.06627 R27 2.06669 0.00000 0.00000 0.00001 0.00001 2.06670 R28 2.06795 0.00000 0.00000 0.00002 0.00002 2.06797 R29 2.06811 0.00000 0.00000 0.00002 0.00002 2.06813 A1 1.62163 -0.00013 0.00000 -0.00040 -0.00043 1.62120 A2 2.90575 0.00028 0.00000 0.00164 0.00158 2.90733 A3 1.53224 0.00004 0.00000 0.00461 0.00461 1.53684 A4 1.75521 -0.00015 0.00000 -0.00180 -0.00184 1.75337 A5 2.10064 -0.00005 0.00000 -0.00066 -0.00066 2.09998 A6 2.11703 0.00011 0.00000 0.00058 0.00058 2.11761 A7 1.50507 0.00014 0.00000 0.00331 0.00330 1.50837 A8 1.49615 0.00004 0.00000 -0.00349 -0.00344 1.49271 A9 2.06418 -0.00006 0.00000 0.00020 0.00019 2.06437 A10 2.15044 -0.00028 0.00000 -0.00113 -0.00113 2.14931 A11 1.83152 -0.00028 0.00000 -0.00349 -0.00349 1.82803 A12 2.11538 0.00001 0.00000 0.00038 0.00038 2.11576 A13 2.14309 -0.00000 0.00000 -0.00052 -0.00052 2.14257 A14 2.02471 -0.00001 0.00000 0.00013 0.00013 2.02484 A15 2.10455 0.00002 0.00000 0.00005 0.00005 2.10459 A16 2.09019 -0.00000 0.00000 0.00014 0.00014 2.09033 A17 2.08845 -0.00002 0.00000 -0.00018 -0.00018 2.08827 A18 2.12604 -0.00001 0.00000 -0.00015 -0.00015 2.12588 A19 2.04376 0.00001 0.00000 0.00010 0.00010 2.04385 A20 2.11339 0.00001 0.00000 0.00006 0.00006 2.11345 A21 2.06596 -0.00000 0.00000 0.00002 0.00002 2.06598 A22 2.11256 0.00000 0.00000 -0.00002 -0.00002 2.11254 A23 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10467 A24 2.12331 0.00001 0.00000 0.00004 0.00004 2.12336 A25 2.08499 -0.00000 0.00000 0.00004 0.00004 2.08503 A26 2.07488 -0.00001 0.00000 -0.00008 -0.00008 2.07480 A27 2.12181 0.00000 0.00000 -0.00009 -0.00009 2.12171 A28 2.07053 0.00001 0.00000 0.00010 0.00010 2.07063 A29 2.09085 -0.00001 0.00000 -0.00001 -0.00001 2.09084 A30 2.19155 -0.00002 0.00000 -0.00025 -0.00025 2.19131 A31 1.99882 0.00000 0.00000 0.00004 0.00004 1.99887 A32 2.09281 0.00002 0.00000 0.00020 0.00020 2.09301 A33 1.98870 -0.00002 0.00000 0.00028 0.00028 1.98897 A34 1.89858 0.00002 0.00000 0.00016 0.00016 1.89874 A35 1.85948 0.00002 0.00000 0.00016 0.00016 1.85964 A36 1.92548 -0.00001 0.00000 -0.00016 -0.00016 1.92533 A37 1.91609 -0.00000 0.00000 -0.00026 -0.00026 1.91582 A38 1.87089 -0.00001 0.00000 -0.00019 -0.00019 1.87071 A39 1.96619 -0.00001 0.00000 -0.00012 -0.00012 1.96607 A40 1.89726 0.00001 0.00000 0.00006 0.00006 1.89732 A41 1.89697 -0.00000 0.00000 -0.00018 -0.00018 1.89679 A42 1.91310 -0.00001 0.00000 -0.00015 -0.00015 1.91295 A43 1.91740 0.00001 0.00000 0.00031 0.00031 1.91771 A44 1.87032 -0.00000 0.00000 0.00008 0.00008 1.87040 A45 1.94439 0.00000 0.00000 -0.00000 -0.00000 1.94439 A46 1.93838 -0.00001 0.00000 -0.00013 -0.00013 1.93825 A47 1.94255 0.00001 0.00000 0.00017 0.00017 1.94272 A48 1.87810 0.00000 0.00000 -0.00008 -0.00008 1.87802 A49 1.87906 -0.00000 0.00000 0.00001 0.00001 1.87906 A50 1.87831 0.00000 0.00000 0.00003 0.00003 1.87834 D1 -3.05907 0.00001 0.00000 0.00541 0.00542 -3.05365 D2 0.01139 -0.00017 0.00000 -0.02791 -0.02794 -0.01655 D3 1.12455 0.00006 0.00000 0.00590 0.00590 1.13046 D4 1.69829 0.00001 0.00000 0.00030 0.00033 1.69862 D5 -2.42889 -0.00000 0.00000 0.00042 0.00044 -2.42845 D6 -0.41725 0.00001 0.00000 0.00036 0.00038 -0.41687 D7 -1.42640 0.00003 0.00000 0.00808 0.00806 -1.41835 D8 0.72960 0.00002 0.00000 0.00820 0.00817 0.73776 D9 2.74123 0.00003 0.00000 0.00814 0.00811 2.74934 D10 -3.02903 -0.00003 0.00000 0.00539 0.00539 -3.02364 D11 -0.87303 -0.00004 0.00000 0.00550 0.00550 -0.86753 D12 1.13861 -0.00003 0.00000 0.00544 0.00544 1.14405 D13 0.16902 0.00001 0.00000 0.00295 0.00296 0.17198 D14 2.32502 0.00000 0.00000 0.00306 0.00307 2.32808 D15 -1.94653 0.00001 0.00000 0.00301 0.00301 -1.94352 D16 3.07806 -0.00002 0.00000 -0.01198 -0.01199 3.06608 D17 -0.06594 -0.00006 0.00000 -0.01567 -0.01568 -0.08163 D18 2.67908 0.00007 0.00000 -0.01035 -0.01034 2.66874 D19 -0.46493 0.00002 0.00000 -0.01404 -0.01403 -0.47896 D20 3.13652 -0.00003 0.00000 -0.00362 -0.00362 3.13290 D21 -0.00494 -0.00003 0.00000 -0.00377 -0.00377 -0.00872 D22 -0.00281 0.00001 0.00000 -0.00017 -0.00017 -0.00298 D23 3.13891 0.00001 0.00000 -0.00032 -0.00032 3.13859 D24 -3.13795 0.00002 0.00000 0.00312 0.00312 -3.13483 D25 0.00065 0.00002 0.00000 0.00331 0.00331 0.00396 D26 0.00134 -0.00001 0.00000 -0.00040 -0.00040 0.00095 D27 3.13995 -0.00001 0.00000 -0.00020 -0.00020 3.13974 D28 0.00275 -0.00000 0.00000 0.00052 0.00052 0.00327 D29 -3.13979 -0.00000 0.00000 0.00013 0.00013 -3.13966 D30 -3.13897 -0.00001 0.00000 0.00067 0.00067 -3.13830 D31 0.00167 -0.00000 0.00000 0.00028 0.00028 0.00195 D32 3.13728 0.00005 0.00000 0.00022 0.00022 3.13751 D33 -0.00387 -0.00005 0.00000 -0.00178 -0.00178 -0.00565 D34 -0.00418 0.00005 0.00000 0.00008 0.00008 -0.00410 D35 3.13785 -0.00005 0.00000 -0.00193 -0.00193 3.13592 D36 -0.00103 0.00000 0.00000 -0.00030 -0.00030 -0.00133 D37 3.14045 0.00001 0.00000 0.00021 0.00021 3.14066 D38 3.14155 -0.00000 0.00000 0.00011 0.00011 -3.14152 D39 -0.00015 0.00000 0.00000 0.00062 0.00062 0.00046 D40 -0.00050 -0.00000 0.00000 -0.00028 -0.00028 -0.00078 D41 -3.14091 0.00000 0.00000 -0.00013 -0.00013 -3.14105 D42 3.14120 -0.00001 0.00000 -0.00078 -0.00078 3.14042 D43 0.00079 -0.00000 0.00000 -0.00064 -0.00064 0.00015 D44 0.00029 0.00001 0.00000 0.00063 0.00063 0.00092 D45 -3.13828 0.00001 0.00000 0.00044 0.00044 -3.13784 D46 3.14071 0.00001 0.00000 0.00049 0.00049 3.14120 D47 0.00213 0.00001 0.00000 0.00030 0.00030 0.00243 D48 3.14150 0.00002 0.00000 0.00072 0.00072 -3.14096 D49 -1.01781 0.00001 0.00000 0.00051 0.00051 -1.01730 D50 1.01236 0.00002 0.00000 0.00054 0.00054 1.01290 D51 1.00015 0.00002 0.00000 0.00044 0.00044 1.00058 D52 3.12403 0.00001 0.00000 0.00022 0.00022 3.12425 D53 -1.12899 0.00001 0.00000 0.00025 0.00025 -1.12874 D54 -1.05792 0.00003 0.00000 0.00092 0.00092 -1.05700 D55 1.06596 0.00003 0.00000 0.00070 0.00070 1.06666 D56 3.09613 0.00003 0.00000 0.00074 0.00074 3.09686 D57 3.14102 -0.00001 0.00000 0.00309 0.00309 -3.13907 D58 -1.04879 -0.00001 0.00000 0.00290 0.00290 -1.04589 D59 1.04362 -0.00001 0.00000 0.00296 0.00296 1.04658 D60 1.02615 -0.00001 0.00000 0.00319 0.00319 1.02933 D61 3.11952 -0.00001 0.00000 0.00300 0.00300 3.12252 D62 -1.07126 -0.00001 0.00000 0.00306 0.00306 -1.06820 D63 -1.02461 -0.00001 0.00000 0.00299 0.00299 -1.02162 D64 1.06876 -0.00002 0.00000 0.00281 0.00281 1.07156 D65 -3.12202 -0.00002 0.00000 0.00287 0.00287 -3.11915 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.047555 0.001800 NO RMS Displacement 0.009025 0.001200 NO Predicted change in Energy=-4.074130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397582 -0.588687 -0.251883 2 8 0 0.763930 -1.260554 1.714515 3 6 0 1.504036 -0.618227 2.552694 4 6 0 1.652573 -1.066510 3.914928 5 6 0 2.469804 -0.362935 4.813117 6 6 0 3.153361 0.774527 4.436186 7 6 0 3.018188 1.227187 3.112168 8 6 0 2.228102 0.564558 2.198529 9 1 0 2.148437 0.937901 1.185373 10 1 0 3.548947 2.120760 2.796175 11 1 0 3.780446 1.308697 5.140279 12 1 0 2.542287 -0.751117 5.823541 13 6 0 0.948902 -2.259819 4.364227 14 8 0 1.001727 -2.736536 5.493886 15 1 0 0.326533 -2.742873 3.591461 16 6 0 -0.571997 -1.693265 -0.529519 17 6 0 -2.036045 -1.295007 -0.345059 18 6 0 -3.000368 -2.445695 -0.635488 19 1 0 -4.041098 -2.138166 -0.499917 20 1 0 -2.891320 -2.799602 -1.665243 21 1 0 -2.816239 -3.296080 0.028342 22 1 0 -2.178443 -0.947047 0.683136 23 1 0 -2.255103 -0.450907 -1.004670 24 1 0 -0.404242 -2.061954 -1.543907 25 1 0 -0.320730 -2.508631 0.156699 26 35 0 0.298402 0.672096 -2.445117 27 1 0 1.442725 -0.722211 -0.453146 28 1 0 0.080095 0.332402 0.195428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.110057 0.000000 3 C 3.015090 1.289528 0.000000 4 C 4.377858 2.380999 1.441771 0.000000 5 C 5.477162 3.649254 2.471315 1.403434 0.000000 6 C 5.606306 4.154326 2.864887 2.431767 1.379546 7 C 4.634849 3.636477 2.451780 2.787539 2.392162 8 C 3.268838 2.389373 1.431323 2.436728 2.784732 9 H 2.731606 2.651425 2.169413 3.422574 3.867296 10 H 5.153918 4.512161 3.426806 3.873827 3.376588 11 H 6.642232 5.237965 3.948503 3.416275 2.149226 12 H 6.444915 4.506237 3.434249 2.129288 1.084848 13 C 4.940153 2.837907 2.506920 1.456368 2.472410 14 O 6.163774 4.064322 3.659257 2.388660 2.872747 15 H 4.406457 2.431360 2.641907 2.161760 3.427851 16 C 1.495746 2.647193 3.868547 5.009455 6.290158 17 C 2.535766 3.476046 4.624627 5.639646 6.912179 18 C 3.891233 4.593148 5.813242 6.652690 7.996747 19 H 4.707896 5.363041 6.509774 7.284037 8.589041 20 H 4.207446 5.210786 6.470590 7.401951 8.754893 21 H 4.211549 4.450187 5.675211 6.328256 7.709712 22 H 2.763800 3.133623 4.142948 5.013525 6.245329 23 H 2.760871 4.142953 5.178219 6.312792 7.495274 24 H 2.117253 3.553052 4.744260 5.917793 7.180428 25 H 2.090238 2.271779 3.555867 4.483071 5.837236 26 Br 2.531736 4.610249 5.300623 6.731026 7.646453 27 H 1.072688 2.334380 3.008263 4.386645 5.377499 28 H 1.072050 2.304944 2.913418 4.273678 5.245689 6 7 8 9 10 6 C 0.000000 7 C 1.405772 0.000000 8 C 2.430493 1.377697 0.000000 9 H 3.406515 2.133704 1.082689 0.000000 10 H 2.158348 1.086292 2.126870 2.440342 0.000000 11 H 1.083661 2.168159 3.408431 4.294441 2.491558 12 H 2.150757 3.389943 3.869163 4.951818 4.292550 13 C 3.751276 4.243678 3.782023 4.665769 5.329962 14 O 4.251567 5.044779 4.822924 5.777518 6.112226 15 H 4.590928 4.820385 4.061444 4.759905 5.888239 16 C 6.680308 5.889003 4.514484 4.155075 6.526041 17 C 7.353449 6.622625 5.301960 4.983773 7.261333 18 C 8.600004 7.984861 6.665596 6.424519 8.690359 19 H 9.198323 8.614307 7.340927 7.114263 9.306528 20 H 9.302688 8.600057 7.242568 6.891596 9.251554 21 H 8.463750 8.000655 6.712646 6.626713 8.804468 22 H 6.743689 6.134531 4.898878 4.746279 6.832231 23 H 7.768918 6.897243 5.602748 5.110405 7.399114 24 H 7.514231 6.649098 5.275758 4.792105 7.208267 25 H 6.415797 5.817174 4.484430 4.362745 6.585781 26 Br 7.450746 6.211987 5.029787 4.083350 6.335284 27 H 5.391852 4.358176 3.050241 2.436954 4.803826 28 H 5.255898 4.235612 2.946226 2.371637 4.689888 11 12 13 14 15 11 H 0.000000 12 H 2.498543 0.000000 13 C 4.621060 2.635271 0.000000 14 O 4.920389 2.534539 1.227265 0.000000 15 H 5.544689 3.722746 1.103563 2.018699 0.000000 16 C 7.752557 7.137771 5.155857 6.312403 4.346436 17 C 8.408316 7.701206 5.658458 6.737904 4.813967 18 C 9.666145 8.678229 6.374043 7.326020 5.387363 19 H 10.240568 9.233146 6.969562 7.855813 6.015085 20 H 10.378136 9.476406 7.168904 8.149412 6.163662 21 H 9.531638 8.293068 5.835240 6.690451 4.783187 22 H 7.775787 6.981937 5.005406 6.038134 4.237718 23 H 8.791158 8.350422 6.508676 7.619860 5.748249 24 H 8.576201 8.042363 6.064338 7.208490 5.231604 25 H 7.498514 6.587779 4.401950 5.503308 3.503058 26 Br 8.370670 8.685118 7.442207 8.668403 6.935639 27 H 6.393428 6.372336 5.080864 6.294377 4.657017 28 H 6.252784 6.237953 4.985310 6.192047 4.588147 16 17 18 19 20 16 C 0.000000 17 C 1.528421 0.000000 18 C 2.544477 1.529166 0.000000 19 H 3.497639 2.180628 1.093651 0.000000 20 H 2.809468 2.176737 1.094321 1.765636 0.000000 21 H 2.813689 2.180005 1.094407 1.766381 1.766453 22 H 2.146635 1.094778 2.158766 2.507561 3.074904 23 H 2.145243 1.093424 2.161225 2.508266 2.521407 24 H 1.092271 2.165231 2.777112 3.784501 2.597000 25 H 1.094921 2.160312 2.794991 3.795988 3.164185 26 Br 3.165761 3.705318 4.886436 5.523825 4.778621 27 H 2.237830 3.527268 4.769143 5.663871 4.956681 28 H 2.248132 2.723717 4.230542 4.855043 4.701154 21 22 23 24 25 21 H 0.000000 22 H 2.520614 0.000000 23 H 3.078473 1.760886 0.000000 24 H 3.132533 3.057863 2.512356 0.000000 25 H 2.619946 2.483300 3.053654 1.760271 0.000000 26 Br 5.618310 4.306084 3.139493 2.963261 4.155695 27 H 4.999541 3.801914 3.748562 2.529023 2.583212 28 H 4.645702 2.641182 2.739882 2.998801 2.869430 26 27 28 26 Br 0.000000 27 H 2.687288 0.000000 28 H 2.671241 1.841092 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.217131 -0.035853 -0.299990 2 8 0 -0.801349 0.576585 -0.354740 3 6 0 -1.786611 -0.219915 -0.114474 4 6 0 -3.144624 0.262531 -0.072628 5 6 0 -4.207819 -0.618111 0.179785 6 6 0 -4.000440 -1.964182 0.399410 7 6 0 -2.682269 -2.451419 0.364495 8 6 0 -1.610800 -1.621292 0.117732 9 1 0 -0.608246 -2.029401 0.094266 10 1 0 -2.498673 -3.508496 0.534531 11 1 0 -4.830583 -2.632988 0.594045 12 1 0 -5.206639 -0.195066 0.196756 13 6 0 -3.416952 1.675973 -0.294046 14 8 0 -4.527397 2.198497 -0.286332 15 1 0 -2.520081 2.291820 -0.478999 16 6 0 1.723510 1.353132 -0.527054 17 6 0 2.128835 2.083045 0.753185 18 6 0 2.640673 3.499156 0.486729 19 1 0 2.927043 4.001343 1.415101 20 1 0 3.519178 3.483397 -0.165588 21 1 0 1.876947 4.112919 -0.000861 22 1 0 1.263446 2.125109 1.422417 23 1 0 2.900878 1.497991 1.260371 24 1 0 2.564816 1.311599 -1.222421 25 1 0 0.917795 1.901078 -1.026484 26 35 0 3.404140 -1.293175 -0.085933 27 1 0 1.006691 -0.678416 -1.132749 28 1 0 1.008684 -0.398792 0.686983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6839802 0.2098618 0.1641568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.1438148179 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.83D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.60D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000030 -0.000101 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -3152.43317029 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0017 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 0.000143589 -0.000046258 0.000036695 2 8 -0.000346143 -0.000385279 0.000189788 3 6 0.000311349 0.000090137 -0.000182276 4 6 -0.000060219 -0.000010840 -0.000047062 5 6 -0.000017813 0.000045165 -0.000000069 6 6 0.000016197 -0.000014711 -0.000013193 7 6 -0.000017147 0.000024358 0.000007735 8 6 -0.000026346 0.000117943 0.000036966 9 1 0.000018389 -0.000006792 0.000056662 10 1 0.000014611 -0.000001487 -0.000000851 11 1 -0.000005676 0.000001578 -0.000000634 12 1 0.000005852 -0.000005430 -0.000010210 13 6 -0.000022056 0.000057326 0.000026025 14 8 0.000005223 -0.000021277 -0.000031720 15 1 0.000000950 -0.000025805 -0.000014613 16 6 0.000006771 -0.000114598 -0.000012204 17 6 -0.000005995 -0.000007876 0.000026105 18 6 0.000012707 -0.000004143 0.000019337 19 1 0.000002700 -0.000007364 0.000029179 20 1 -0.000022763 0.000017192 -0.000011477 21 1 0.000020908 -0.000010182 -0.000020220 22 1 -0.000010142 0.000044669 -0.000009653 23 1 0.000004546 -0.000036739 -0.000036168 24 1 -0.000012702 0.000055533 -0.000021800 25 1 -0.000002537 -0.000020567 -0.000049795 26 35 -0.000053056 -0.000010691 -0.000041468 27 1 0.000013407 -0.000019883 0.000035172 28 1 0.000025396 0.000296020 0.000039750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385279 RMS 0.000086511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260510 RMS 0.000049971 Search for a saddle point. Step number 30 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01863 0.00069 0.00186 0.00248 0.00364 Eigenvalues --- 0.00720 0.01175 0.01336 0.01597 0.01657 Eigenvalues --- 0.01991 0.02053 0.02138 0.02208 0.02212 Eigenvalues --- 0.02251 0.02357 0.03205 0.03464 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06774 Eigenvalues --- 0.06997 0.07929 0.08206 0.08269 0.11862 Eigenvalues --- 0.12049 0.12159 0.12919 0.15958 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16039 0.17145 0.20177 0.21904 0.21993 Eigenvalues --- 0.22009 0.22108 0.22467 0.22655 0.24450 Eigenvalues --- 0.24967 0.25206 0.29202 0.29286 0.31252 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34587 0.35200 0.35395 Eigenvalues --- 0.35522 0.35538 0.36507 0.37136 0.37634 Eigenvalues --- 0.37743 0.39062 0.42815 0.44010 0.47707 Eigenvalues --- 0.48905 0.70400 0.91828 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 0.62183 -0.40228 0.25812 0.22912 0.22187 D13 D10 D12 D11 A8 1 0.20660 -0.17432 -0.15905 -0.15180 0.13277 RFO step: Lambda0=3.063757762D-08 Lambda=-2.98372107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298421 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98743 -0.00002 0.00000 -0.00183 -0.00183 3.98560 R2 2.82655 0.00008 0.00000 0.00026 0.00026 2.82681 R3 4.78429 0.00003 0.00000 0.00116 0.00116 4.78545 R4 2.02709 0.00001 0.00000 0.00004 0.00004 2.02712 R5 2.02588 0.00020 0.00000 0.00043 0.00043 2.02631 R6 2.43686 0.00014 0.00000 0.00024 0.00024 2.43710 R7 4.35571 0.00008 0.00000 -0.00087 -0.00087 4.35485 R8 2.72455 -0.00008 0.00000 -0.00027 -0.00027 2.72428 R9 2.70481 0.00008 0.00000 0.00019 0.00019 2.70500 R10 2.65211 0.00001 0.00000 0.00003 0.00003 2.65213 R11 2.75214 -0.00001 0.00000 -0.00003 -0.00003 2.75210 R12 2.60696 -0.00000 0.00000 -0.00002 -0.00002 2.60694 R13 2.05007 -0.00001 0.00000 -0.00002 -0.00002 2.05005 R14 2.65652 -0.00002 0.00000 -0.00004 -0.00004 2.65648 R15 2.04782 -0.00000 0.00000 -0.00001 -0.00001 2.04781 R16 2.60347 -0.00000 0.00000 0.00000 0.00000 2.60347 R17 2.05279 0.00001 0.00000 0.00002 0.00002 2.05281 R18 2.04599 -0.00006 0.00000 -0.00017 -0.00017 2.04582 R19 2.31919 -0.00002 0.00000 -0.00004 -0.00004 2.31916 R20 2.08543 0.00002 0.00000 0.00006 0.00006 2.08549 R21 2.88830 -0.00000 0.00000 0.00000 0.00000 2.88830 R22 2.06409 -0.00000 0.00000 -0.00001 -0.00001 2.06408 R23 2.06910 -0.00002 0.00000 -0.00006 -0.00006 2.06904 R24 2.88971 -0.00001 0.00000 -0.00002 -0.00002 2.88969 R25 2.06883 0.00001 0.00000 -0.00000 -0.00000 2.06883 R26 2.06627 -0.00001 0.00000 0.00000 0.00000 2.06627 R27 2.06670 -0.00000 0.00000 0.00000 0.00000 2.06670 R28 2.06797 0.00000 0.00000 0.00002 0.00002 2.06798 R29 2.06813 -0.00000 0.00000 -0.00001 -0.00001 2.06812 A1 1.62120 -0.00002 0.00000 -0.00014 -0.00014 1.62106 A2 2.90733 0.00012 0.00000 0.00064 0.00063 2.90796 A3 1.53684 0.00001 0.00000 0.00104 0.00104 1.53788 A4 1.75337 -0.00010 0.00000 -0.00061 -0.00061 1.75276 A5 2.09998 -0.00005 0.00000 -0.00035 -0.00035 2.09963 A6 2.11761 0.00010 0.00000 0.00054 0.00054 2.11815 A7 1.50837 0.00005 0.00000 0.00034 0.00034 1.50871 A8 1.49271 0.00004 0.00000 -0.00092 -0.00092 1.49179 A9 2.06437 -0.00006 0.00000 -0.00013 -0.00013 2.06424 A10 2.14931 -0.00023 0.00000 -0.00125 -0.00125 2.14806 A11 1.82803 -0.00026 0.00000 0.00047 0.00048 1.82851 A12 2.11576 -0.00017 0.00000 -0.00074 -0.00074 2.11502 A13 2.14257 0.00019 0.00000 0.00079 0.00079 2.14336 A14 2.02484 -0.00002 0.00000 -0.00004 -0.00004 2.02480 A15 2.10459 0.00001 0.00000 0.00002 0.00002 2.10461 A16 2.09033 -0.00005 0.00000 -0.00020 -0.00020 2.09013 A17 2.08827 0.00004 0.00000 0.00018 0.00018 2.08845 A18 2.12588 0.00002 0.00000 0.00005 0.00005 2.12593 A19 2.04385 -0.00001 0.00000 -0.00004 -0.00004 2.04381 A20 2.11345 -0.00001 0.00000 -0.00001 -0.00001 2.11344 A21 2.06598 -0.00000 0.00000 -0.00001 -0.00001 2.06597 A22 2.11254 0.00000 0.00000 0.00001 0.00001 2.11255 A23 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10466 A24 2.12336 -0.00002 0.00000 -0.00007 -0.00007 2.12329 A25 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A26 2.07480 0.00001 0.00000 0.00007 0.00007 2.07487 A27 2.12171 0.00001 0.00000 0.00005 0.00005 2.12176 A28 2.07063 0.00001 0.00000 0.00011 0.00011 2.07074 A29 2.09084 -0.00002 0.00000 -0.00015 -0.00015 2.09069 A30 2.19131 0.00003 0.00000 0.00005 0.00005 2.19136 A31 1.99887 -0.00000 0.00000 -0.00003 -0.00003 1.99884 A32 2.09301 -0.00002 0.00000 -0.00002 -0.00002 2.09299 A33 1.98897 0.00001 0.00000 -0.00007 -0.00007 1.98890 A34 1.89874 -0.00001 0.00000 -0.00014 -0.00014 1.89859 A35 1.85964 0.00000 0.00000 0.00023 0.00023 1.85987 A36 1.92533 0.00000 0.00000 -0.00004 -0.00004 1.92529 A37 1.91582 -0.00001 0.00000 0.00000 0.00000 1.91582 A38 1.87071 0.00000 0.00000 0.00004 0.00004 1.87075 A39 1.96607 -0.00001 0.00000 -0.00001 -0.00001 1.96606 A40 1.89732 -0.00000 0.00000 -0.00002 -0.00002 1.89730 A41 1.89679 0.00001 0.00000 0.00004 0.00004 1.89683 A42 1.91295 0.00000 0.00000 0.00004 0.00004 1.91299 A43 1.91771 -0.00000 0.00000 -0.00005 -0.00005 1.91766 A44 1.87040 -0.00000 0.00000 0.00001 0.00001 1.87041 A45 1.94439 -0.00000 0.00000 -0.00001 -0.00001 1.94438 A46 1.93825 0.00001 0.00000 0.00008 0.00008 1.93833 A47 1.94272 -0.00000 0.00000 -0.00006 -0.00006 1.94266 A48 1.87802 -0.00000 0.00000 -0.00001 -0.00001 1.87801 A49 1.87906 0.00000 0.00000 0.00000 0.00000 1.87907 A50 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 D1 -3.05365 -0.00004 0.00000 -0.00606 -0.00606 -3.05971 D2 -0.01655 -0.00004 0.00000 -0.01091 -0.01091 -0.02747 D3 1.13046 0.00001 0.00000 -0.00576 -0.00576 1.12470 D4 1.69862 -0.00001 0.00000 -0.00209 -0.00209 1.69654 D5 -2.42845 -0.00001 0.00000 -0.00230 -0.00230 -2.43075 D6 -0.41687 -0.00001 0.00000 -0.00221 -0.00220 -0.41908 D7 -1.41835 -0.00003 0.00000 -0.00102 -0.00102 -1.41937 D8 0.73776 -0.00002 0.00000 -0.00123 -0.00123 0.73653 D9 2.74934 -0.00002 0.00000 -0.00114 -0.00114 2.74821 D10 -3.02364 -0.00001 0.00000 -0.00098 -0.00098 -3.02462 D11 -0.86753 -0.00001 0.00000 -0.00119 -0.00119 -0.86872 D12 1.14405 -0.00001 0.00000 -0.00110 -0.00110 1.14295 D13 0.17198 -0.00002 0.00000 -0.00238 -0.00238 0.16959 D14 2.32808 -0.00002 0.00000 -0.00259 -0.00259 2.32549 D15 -1.94352 -0.00001 0.00000 -0.00250 -0.00250 -1.94602 D16 3.06608 -0.00002 0.00000 0.00094 0.00094 3.06701 D17 -0.08163 0.00004 0.00000 0.00398 0.00398 -0.07764 D18 2.66874 -0.00001 0.00000 -0.00099 -0.00099 2.66775 D19 -0.47896 0.00005 0.00000 0.00205 0.00206 -0.47691 D20 3.13290 0.00004 0.00000 0.00168 0.00168 3.13458 D21 -0.00872 0.00004 0.00000 0.00168 0.00168 -0.00704 D22 -0.00298 -0.00002 0.00000 -0.00117 -0.00117 -0.00415 D23 3.13859 -0.00002 0.00000 -0.00118 -0.00118 3.13742 D24 -3.13483 -0.00003 0.00000 -0.00156 -0.00156 -3.13639 D25 0.00396 -0.00004 0.00000 -0.00154 -0.00154 0.00243 D26 0.00095 0.00003 0.00000 0.00134 0.00134 0.00229 D27 3.13974 0.00002 0.00000 0.00136 0.00136 3.14110 D28 0.00327 0.00000 0.00000 0.00019 0.00019 0.00347 D29 -3.13966 0.00001 0.00000 0.00047 0.00047 -3.13919 D30 -3.13830 0.00000 0.00000 0.00020 0.00020 -3.13810 D31 0.00195 0.00001 0.00000 0.00047 0.00047 0.00243 D32 3.13751 -0.00002 0.00000 -0.00069 -0.00069 3.13682 D33 -0.00565 0.00002 0.00000 0.00038 0.00038 -0.00526 D34 -0.00410 -0.00002 0.00000 -0.00070 -0.00070 -0.00480 D35 3.13592 0.00002 0.00000 0.00038 0.00038 3.13630 D36 -0.00133 0.00001 0.00000 0.00067 0.00067 -0.00066 D37 3.14066 0.00000 0.00000 0.00016 0.00016 3.14082 D38 -3.14152 0.00001 0.00000 0.00039 0.00039 -3.14114 D39 0.00046 -0.00000 0.00000 -0.00013 -0.00013 0.00034 D40 -0.00078 -0.00001 0.00000 -0.00051 -0.00051 -0.00129 D41 -3.14105 -0.00000 0.00000 -0.00042 -0.00042 -3.14146 D42 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D43 0.00015 0.00001 0.00000 0.00009 0.00009 0.00025 D44 0.00092 -0.00001 0.00000 -0.00053 -0.00053 0.00039 D45 -3.13784 -0.00000 0.00000 -0.00055 -0.00055 -3.13839 D46 3.14120 -0.00002 0.00000 -0.00062 -0.00062 3.14057 D47 0.00243 -0.00001 0.00000 -0.00065 -0.00065 0.00179 D48 -3.14096 0.00002 0.00000 0.00230 0.00230 -3.13867 D49 -1.01730 0.00001 0.00000 0.00232 0.00232 -1.01498 D50 1.01290 0.00002 0.00000 0.00234 0.00234 1.01524 D51 1.00058 0.00002 0.00000 0.00257 0.00257 1.00315 D52 3.12425 0.00002 0.00000 0.00260 0.00260 3.12685 D53 -1.12874 0.00002 0.00000 0.00262 0.00262 -1.12612 D54 -1.05700 0.00002 0.00000 0.00254 0.00254 -1.05446 D55 1.06666 0.00002 0.00000 0.00257 0.00257 1.06923 D56 3.09686 0.00002 0.00000 0.00259 0.00259 3.09945 D57 -3.13907 -0.00002 0.00000 -0.00053 -0.00053 -3.13961 D58 -1.04589 -0.00002 0.00000 -0.00050 -0.00050 -1.04640 D59 1.04658 -0.00002 0.00000 -0.00049 -0.00049 1.04608 D60 1.02933 -0.00002 0.00000 -0.00053 -0.00053 1.02881 D61 3.12252 -0.00002 0.00000 -0.00050 -0.00050 3.12202 D62 -1.06820 -0.00002 0.00000 -0.00048 -0.00048 -1.06869 D63 -1.02162 -0.00002 0.00000 -0.00053 -0.00053 -1.02215 D64 1.07156 -0.00002 0.00000 -0.00050 -0.00050 1.07106 D65 -3.11915 -0.00002 0.00000 -0.00049 -0.00049 -3.11964 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.009518 0.001800 NO RMS Displacement 0.002988 0.001200 NO Predicted change in Energy=-1.476198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396660 -0.586392 -0.250254 2 8 0 0.759820 -1.258325 1.715677 3 6 0 1.503263 -0.617664 2.552372 4 6 0 1.651070 -1.065719 3.914609 5 6 0 2.470040 -0.363627 4.812398 6 6 0 3.155888 0.772305 4.435055 7 6 0 3.020673 1.225425 3.111223 8 6 0 2.228770 0.564317 2.198054 9 1 0 2.148777 0.938306 1.185259 10 1 0 3.552912 2.118048 2.795006 11 1 0 3.784395 1.305222 5.138824 12 1 0 2.542181 -0.751889 5.822804 13 6 0 0.944741 -2.257312 4.364230 14 8 0 0.997085 -2.734328 5.493763 15 1 0 0.321496 -2.739332 3.591481 16 6 0 -0.571305 -1.692046 -0.529980 17 6 0 -2.035958 -1.296146 -0.345240 18 6 0 -2.998420 -2.448627 -0.634676 19 1 0 -4.039599 -2.142931 -0.498402 20 1 0 -2.889541 -2.802662 -1.664416 21 1 0 -2.812247 -3.298467 0.029270 22 1 0 -2.178558 -0.947815 0.682799 23 1 0 -2.256715 -0.452824 -1.005280 24 1 0 -0.402763 -2.058579 -1.545010 25 1 0 -0.319139 -2.508318 0.154775 26 35 0 0.297047 0.675674 -2.443439 27 1 0 1.442127 -0.718715 -0.450732 28 1 0 0.077795 0.334722 0.196567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.109090 0.000000 3 C 3.013347 1.289656 0.000000 4 C 4.376001 2.380489 1.441628 0.000000 5 C 5.475306 3.648975 2.471216 1.403449 0.000000 6 C 5.604598 4.154470 2.864905 2.431805 1.379535 7 C 4.633319 3.637034 2.451902 2.787576 2.392128 8 C 3.267257 2.390089 1.431425 2.436661 2.784615 9 H 2.730442 2.652495 2.169499 3.422453 3.867089 10 H 5.152623 4.512893 3.426959 3.873872 3.376565 11 H 6.640565 5.238106 3.948516 3.416304 2.149218 12 H 6.443033 4.505750 3.434107 2.129266 1.084837 13 C 4.938201 2.836724 2.506636 1.456350 2.472537 14 O 6.161807 4.063104 3.658998 2.388656 2.872991 15 H 4.404511 2.429846 2.641552 2.161749 3.427952 16 C 1.495886 2.646315 3.867690 5.008554 6.289315 17 C 2.535824 3.473497 4.624130 5.638580 6.911935 18 C 3.891307 4.589701 5.811614 6.650278 7.995118 19 H 4.707949 5.359020 6.508224 7.281399 8.587545 20 H 4.208424 5.208440 6.469332 7.399976 8.753464 21 H 4.210769 4.445876 5.672423 6.324732 7.706761 22 H 2.762782 3.130067 4.142476 5.012439 6.245345 23 H 2.761939 4.141488 5.178948 6.312823 7.496369 24 H 2.117264 3.553039 4.743176 5.917047 7.179311 25 H 2.090506 2.272235 3.555868 4.483210 5.837180 26 Br 2.532350 4.610071 5.299604 6.729829 7.645209 27 H 1.072707 2.334534 3.005425 4.384093 5.374312 28 H 1.072276 2.304486 2.913558 4.273204 5.245611 6 7 8 9 10 6 C 0.000000 7 C 1.405750 0.000000 8 C 2.430428 1.377698 0.000000 9 H 3.406319 2.133537 1.082600 0.000000 10 H 2.158336 1.086300 2.126919 2.440220 0.000000 11 H 1.083656 2.168133 3.408377 4.294246 2.491536 12 H 2.150733 3.389896 3.869035 4.951601 4.292514 13 C 3.751369 4.243699 3.781883 4.665569 5.329990 14 O 4.251796 5.044903 4.822841 5.777356 6.112372 15 H 4.590968 4.820321 4.061210 4.759609 5.888171 16 C 6.679564 5.888319 4.513731 4.154472 6.525451 17 C 7.354249 6.623818 5.302600 4.984697 7.263149 18 C 8.599541 7.984980 6.665261 6.424727 8.691214 19 H 9.198513 8.615257 7.341152 7.115105 9.308528 20 H 9.302213 8.600165 7.242398 6.892034 9.252299 21 H 8.461724 7.999187 6.710930 6.625581 8.803589 22 H 6.744965 6.136140 4.899702 4.747183 6.834521 23 H 7.771388 6.900213 5.604953 5.112931 7.402927 24 H 7.512595 6.647188 5.274001 4.790203 7.206061 25 H 6.415536 5.816852 4.484185 4.362536 6.585352 26 Br 7.449563 6.210848 5.028659 4.082318 6.334225 27 H 5.388046 4.354195 3.046481 2.433421 4.799735 28 H 5.256513 4.236638 2.947094 2.372929 4.691330 11 12 13 14 15 11 H 0.000000 12 H 2.498526 0.000000 13 C 4.621177 2.635441 0.000000 14 O 4.920674 2.534887 1.227244 0.000000 15 H 5.544759 3.722925 1.103593 2.018694 0.000000 16 C 7.751843 7.136914 5.154727 6.311234 4.345151 17 C 8.409434 7.700671 5.655751 6.735108 4.810212 18 C 9.665985 8.676187 6.369787 7.321438 5.382077 19 H 10.241237 9.231059 6.964332 7.850094 6.008492 20 H 10.377871 9.474583 7.165452 8.145555 6.159482 21 H 9.529805 8.289752 5.830167 6.685054 4.777272 22 H 7.777476 6.981648 5.002271 6.035040 4.233229 23 H 8.794074 8.351142 6.506699 7.617745 5.745041 24 H 8.574443 8.041444 6.064188 7.208366 5.231779 25 H 7.498188 6.587772 4.402262 5.503483 3.503531 26 Br 8.369506 8.683854 7.440851 8.667026 6.934199 27 H 6.389497 6.369338 5.079226 6.292677 4.655984 28 H 6.253532 6.237665 4.983940 6.190675 4.586354 16 17 18 19 20 16 C 0.000000 17 C 1.528422 0.000000 18 C 2.544458 1.529157 0.000000 19 H 3.497621 2.180615 1.093652 0.000000 20 H 2.809739 2.176792 1.094330 1.765635 0.000000 21 H 2.813391 2.179948 1.094401 1.766379 1.766457 22 H 2.146620 1.094776 2.158785 2.507391 3.074960 23 H 2.145272 1.093425 2.161181 2.508398 2.521244 24 H 1.092264 2.165197 2.778180 3.785377 2.598458 25 H 1.094886 2.160288 2.793805 3.794993 3.162762 26 Br 3.165669 3.705863 4.888045 5.525776 4.781218 27 H 2.237758 3.527269 4.769160 5.663919 4.957743 28 H 2.248775 2.724194 4.230969 4.855376 4.702289 21 22 23 24 25 21 H 0.000000 22 H 2.520760 0.000000 23 H 3.078408 1.760891 0.000000 24 H 3.133895 3.057839 2.511354 0.000000 25 H 2.618335 2.484235 3.053684 1.760263 0.000000 26 Br 5.619235 4.305543 3.140623 2.961933 4.155503 27 H 4.998522 3.800886 3.749620 2.529091 2.582900 28 H 4.645471 2.640540 2.741277 2.998653 2.870920 26 27 28 26 Br 0.000000 27 H 2.688198 0.000000 28 H 2.670945 1.841229 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.216115 -0.036105 -0.298945 2 8 0 -0.800919 0.577967 -0.351395 3 6 0 -1.785961 -0.220074 -0.114676 4 6 0 -3.143786 0.262391 -0.071906 5 6 0 -4.207136 -0.618664 0.178492 6 6 0 -4.000010 -1.965197 0.395434 7 6 0 -2.681848 -2.452402 0.360638 8 6 0 -1.610244 -1.621821 0.115988 9 1 0 -0.607753 -2.029878 0.093081 10 1 0 -2.498402 -3.509784 0.528973 11 1 0 -4.830300 -2.634301 0.588383 12 1 0 -5.205913 -0.195561 0.195839 13 6 0 -3.415641 1.676377 -0.290292 14 8 0 -4.525939 2.199161 -0.282275 15 1 0 -2.518545 2.292270 -0.474178 16 6 0 1.723364 1.352283 -0.528626 17 6 0 2.128547 2.084468 0.750359 18 6 0 2.638230 3.500920 0.481642 19 1 0 2.924032 4.004943 1.409194 20 1 0 3.516626 3.485552 -0.170848 21 1 0 1.873448 4.112760 -0.006696 22 1 0 1.263555 2.126191 1.420121 23 1 0 2.901784 1.501216 1.257805 24 1 0 2.565036 1.308728 -1.223415 25 1 0 0.918348 1.899802 -1.029573 26 35 0 3.403695 -1.293546 -0.084172 27 1 0 1.004903 -0.679664 -1.130764 28 1 0 1.008936 -0.398256 0.688829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6837887 0.2099861 0.1641852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.2138240916 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.83D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.59D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000047 0.000009 -0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317234 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0017 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 0.000084616 -0.000029857 0.000219445 2 8 -0.000144445 -0.000284526 0.000015742 3 6 0.000005233 0.000287978 -0.000050691 4 6 0.000031309 0.000010575 0.000000972 5 6 -0.000002312 -0.000024168 -0.000002009 6 6 0.000001862 0.000010063 -0.000012485 7 6 0.000009517 -0.000015491 0.000026541 8 6 -0.000025172 -0.000046660 -0.000025029 9 1 0.000014543 0.000007855 -0.000001681 10 1 -0.000009992 -0.000000258 -0.000001319 11 1 -0.000004783 0.000001025 0.000002657 12 1 -0.000000272 0.000000039 0.000002789 13 6 0.000054547 -0.000065431 -0.000004754 14 8 -0.000022905 0.000014627 0.000000845 15 1 -0.000014532 0.000010140 0.000015592 16 6 -0.000004496 -0.000043537 -0.000020393 17 6 -0.000002713 -0.000010417 0.000022012 18 6 0.000007576 -0.000007141 0.000016071 19 1 0.000001216 -0.000007501 0.000026205 20 1 -0.000018557 0.000018530 -0.000007439 21 1 0.000017046 -0.000013715 -0.000018234 22 1 -0.000012867 0.000032889 -0.000009823 23 1 0.000014766 -0.000025442 -0.000027941 24 1 -0.000015511 0.000049435 -0.000017823 25 1 0.000005448 -0.000018282 -0.000033680 26 35 -0.000029775 0.000016004 -0.000085375 27 1 0.000016510 -0.000001267 0.000005020 28 1 0.000044142 0.000134534 -0.000035216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287978 RMS 0.000059992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215527 RMS 0.000032936 Search for a saddle point. Step number 31 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01949 0.00059 0.00202 0.00275 0.00353 Eigenvalues --- 0.00768 0.01045 0.01337 0.01596 0.01657 Eigenvalues --- 0.01991 0.02054 0.02139 0.02208 0.02213 Eigenvalues --- 0.02259 0.02504 0.03202 0.03396 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06778 Eigenvalues --- 0.06975 0.07936 0.08205 0.08269 0.11835 Eigenvalues --- 0.12049 0.12159 0.12929 0.15951 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16038 0.16677 0.20157 0.21903 0.21993 Eigenvalues --- 0.22008 0.22108 0.22467 0.22567 0.24450 Eigenvalues --- 0.24966 0.25225 0.29202 0.29286 0.31247 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34587 0.35200 0.35395 Eigenvalues --- 0.35522 0.35538 0.36480 0.37132 0.37633 Eigenvalues --- 0.37743 0.39062 0.42815 0.44010 0.47707 Eigenvalues --- 0.48905 0.70379 0.91827 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 0.62809 -0.40867 0.26816 0.24378 0.23575 D13 D10 D12 D11 A8 1 0.22070 -0.16591 -0.15086 -0.14283 0.13772 RFO step: Lambda0=2.628421508D-07 Lambda=-6.90018565D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01457777 RMS(Int)= 0.00008835 Iteration 2 RMS(Cart)= 0.00037505 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98560 -0.00004 0.00000 0.00458 0.00456 3.99016 R2 2.82681 0.00004 0.00000 0.00061 0.00061 2.82743 R3 4.78545 0.00008 0.00000 -0.00268 -0.00268 4.78277 R4 2.02712 0.00002 0.00000 0.00030 0.00030 2.02742 R5 2.02631 0.00005 0.00000 0.00106 0.00108 2.02739 R6 2.43710 0.00009 0.00000 0.00021 0.00021 2.43731 R7 4.35485 0.00004 0.00000 0.00169 0.00170 4.35655 R8 2.72428 0.00003 0.00000 0.00047 0.00047 2.72475 R9 2.70500 -0.00004 0.00000 -0.00003 -0.00003 2.70497 R10 2.65213 -0.00002 0.00000 -0.00005 -0.00005 2.65209 R11 2.75210 0.00003 0.00000 0.00004 0.00004 2.75214 R12 2.60694 -0.00000 0.00000 -0.00012 -0.00012 2.60683 R13 2.05005 0.00000 0.00000 0.00005 0.00005 2.05009 R14 2.65648 -0.00001 0.00000 0.00003 0.00003 2.65651 R15 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04782 R16 2.60347 0.00001 0.00000 -0.00004 -0.00004 2.60343 R17 2.05281 -0.00000 0.00000 -0.00004 -0.00004 2.05277 R18 2.04582 0.00000 0.00000 -0.00005 -0.00005 2.04577 R19 2.31916 -0.00001 0.00000 0.00005 0.00005 2.31921 R20 2.08549 -0.00001 0.00000 -0.00006 -0.00006 2.08543 R21 2.88830 -0.00001 0.00000 -0.00008 -0.00008 2.88822 R22 2.06408 -0.00000 0.00000 -0.00006 -0.00006 2.06402 R23 2.06904 -0.00001 0.00000 -0.00014 -0.00014 2.06889 R24 2.88969 -0.00000 0.00000 0.00006 0.00006 2.88974 R25 2.06883 0.00000 0.00000 -0.00007 -0.00007 2.06876 R26 2.06627 -0.00001 0.00000 0.00003 0.00003 2.06631 R27 2.06670 0.00000 0.00000 0.00002 0.00002 2.06672 R28 2.06798 -0.00000 0.00000 0.00001 0.00001 2.06800 R29 2.06812 0.00000 0.00000 -0.00001 -0.00001 2.06811 A1 1.62106 -0.00002 0.00000 -0.00179 -0.00179 1.61927 A2 2.90796 0.00009 0.00000 0.00194 0.00192 2.90988 A3 1.53788 0.00002 0.00000 0.00118 0.00117 1.53905 A4 1.75276 -0.00007 0.00000 -0.00058 -0.00058 1.75218 A5 2.09963 -0.00002 0.00000 -0.00027 -0.00027 2.09937 A6 2.11815 0.00006 0.00000 0.00106 0.00106 2.11921 A7 1.50871 0.00003 0.00000 0.00328 0.00327 1.51198 A8 1.49179 0.00002 0.00000 -0.00067 -0.00065 1.49114 A9 2.06424 -0.00003 0.00000 -0.00091 -0.00090 2.06334 A10 2.14806 -0.00021 0.00000 -0.00424 -0.00429 2.14377 A11 1.82851 -0.00022 0.00000 0.00509 0.00516 1.83367 A12 2.11502 -0.00001 0.00000 -0.00011 -0.00011 2.11491 A13 2.14336 -0.00000 0.00000 0.00029 0.00028 2.14364 A14 2.02480 0.00001 0.00000 -0.00019 -0.00019 2.02461 A15 2.10461 0.00000 0.00000 0.00020 0.00020 2.10481 A16 2.09013 0.00002 0.00000 0.00023 0.00023 2.09036 A17 2.08845 -0.00002 0.00000 -0.00043 -0.00043 2.08802 A18 2.12593 -0.00001 0.00000 -0.00010 -0.00010 2.12583 A19 2.04381 0.00001 0.00000 0.00010 0.00010 2.04391 A20 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A21 2.06597 -0.00000 0.00000 -0.00009 -0.00009 2.06588 A22 2.11255 -0.00000 0.00000 0.00002 0.00002 2.11258 A23 2.10466 0.00000 0.00000 0.00006 0.00006 2.10473 A24 2.12329 0.00002 0.00000 0.00030 0.00030 2.12359 A25 2.08503 -0.00000 0.00000 -0.00008 -0.00008 2.08495 A26 2.07487 -0.00001 0.00000 -0.00022 -0.00022 2.07465 A27 2.12176 -0.00001 0.00000 -0.00012 -0.00012 2.12164 A28 2.07074 0.00002 0.00000 0.00041 0.00041 2.07115 A29 2.09069 -0.00001 0.00000 -0.00029 -0.00029 2.09040 A30 2.19136 -0.00000 0.00000 -0.00003 -0.00003 2.19132 A31 1.99884 0.00001 0.00000 0.00008 0.00008 1.99892 A32 2.09299 -0.00001 0.00000 -0.00005 -0.00005 2.09294 A33 1.98890 0.00002 0.00000 -0.00011 -0.00011 1.98879 A34 1.89859 -0.00001 0.00000 -0.00018 -0.00018 1.89841 A35 1.85987 -0.00000 0.00000 0.00038 0.00038 1.86025 A36 1.92529 -0.00000 0.00000 0.00002 0.00002 1.92531 A37 1.91582 -0.00001 0.00000 -0.00029 -0.00029 1.91554 A38 1.87075 0.00001 0.00000 0.00020 0.00020 1.87095 A39 1.96606 -0.00000 0.00000 0.00004 0.00004 1.96610 A40 1.89730 -0.00000 0.00000 -0.00013 -0.00013 1.89717 A41 1.89683 0.00000 0.00000 -0.00009 -0.00009 1.89674 A42 1.91299 0.00000 0.00000 0.00015 0.00015 1.91314 A43 1.91766 0.00000 0.00000 -0.00003 -0.00003 1.91763 A44 1.87041 0.00000 0.00000 0.00005 0.00005 1.87046 A45 1.94438 -0.00000 0.00000 0.00003 0.00003 1.94441 A46 1.93833 -0.00000 0.00000 0.00019 0.00019 1.93851 A47 1.94266 0.00000 0.00000 -0.00013 -0.00013 1.94253 A48 1.87801 0.00000 0.00000 -0.00003 -0.00003 1.87798 A49 1.87907 -0.00000 0.00000 -0.00004 -0.00004 1.87903 A50 1.87834 -0.00000 0.00000 -0.00003 -0.00003 1.87832 D1 -3.05971 -0.00001 0.00000 -0.02880 -0.02880 -3.08851 D2 -0.02747 -0.00001 0.00000 -0.04585 -0.04587 -0.07333 D3 1.12470 0.00000 0.00000 -0.02859 -0.02859 1.09611 D4 1.69654 -0.00001 0.00000 -0.00868 -0.00867 1.68787 D5 -2.43075 -0.00001 0.00000 -0.00886 -0.00885 -2.43960 D6 -0.41908 -0.00001 0.00000 -0.00852 -0.00851 -0.42758 D7 -1.41937 -0.00002 0.00000 -0.00490 -0.00492 -1.42428 D8 0.73653 -0.00002 0.00000 -0.00508 -0.00510 0.73143 D9 2.74821 -0.00002 0.00000 -0.00474 -0.00476 2.74345 D10 -3.02462 -0.00000 0.00000 -0.00837 -0.00837 -3.03299 D11 -0.86872 -0.00000 0.00000 -0.00855 -0.00855 -0.87727 D12 1.14295 0.00000 0.00000 -0.00820 -0.00820 1.13475 D13 0.16959 -0.00004 0.00000 -0.00585 -0.00584 0.16375 D14 2.32549 -0.00003 0.00000 -0.00603 -0.00602 2.31947 D15 -1.94602 -0.00003 0.00000 -0.00569 -0.00568 -1.95170 D16 3.06701 0.00002 0.00000 0.03177 0.03171 3.09872 D17 -0.07764 -0.00001 0.00000 0.02819 0.02813 -0.04952 D18 2.66775 0.00005 0.00000 0.02272 0.02278 2.69052 D19 -0.47691 0.00002 0.00000 0.01913 0.01919 -0.45772 D20 3.13458 -0.00001 0.00000 -0.00116 -0.00116 3.13342 D21 -0.00704 -0.00001 0.00000 -0.00026 -0.00026 -0.00730 D22 -0.00415 0.00001 0.00000 0.00219 0.00219 -0.00196 D23 3.13742 0.00002 0.00000 0.00309 0.00309 3.14051 D24 -3.13639 0.00001 0.00000 0.00110 0.00110 -3.13529 D25 0.00243 0.00001 0.00000 0.00256 0.00256 0.00499 D26 0.00229 -0.00002 0.00000 -0.00231 -0.00231 -0.00002 D27 3.14110 -0.00001 0.00000 -0.00085 -0.00085 3.14026 D28 0.00347 -0.00000 0.00000 -0.00050 -0.00050 0.00296 D29 -3.13919 -0.00000 0.00000 -0.00102 -0.00102 -3.14022 D30 -3.13810 -0.00001 0.00000 -0.00140 -0.00140 -3.13950 D31 0.00243 -0.00001 0.00000 -0.00192 -0.00192 0.00050 D32 3.13682 0.00003 0.00000 0.00215 0.00215 3.13897 D33 -0.00526 -0.00002 0.00000 0.00159 0.00159 -0.00368 D34 -0.00480 0.00003 0.00000 0.00304 0.00304 -0.00176 D35 3.13630 -0.00002 0.00000 0.00248 0.00248 3.13878 D36 -0.00066 -0.00001 0.00000 -0.00117 -0.00117 -0.00183 D37 3.14082 -0.00000 0.00000 -0.00061 -0.00061 3.14021 D38 -3.14114 -0.00001 0.00000 -0.00063 -0.00063 3.14141 D39 0.00034 -0.00000 0.00000 -0.00008 -0.00008 0.00026 D40 -0.00129 0.00001 0.00000 0.00107 0.00107 -0.00022 D41 -3.14146 0.00000 0.00000 0.00031 0.00031 -3.14115 D42 3.14042 0.00000 0.00000 0.00052 0.00052 3.14094 D43 0.00025 0.00000 0.00000 -0.00024 -0.00024 0.00001 D44 0.00039 0.00001 0.00000 0.00073 0.00073 0.00112 D45 -3.13839 0.00001 0.00000 -0.00075 -0.00075 -3.13914 D46 3.14057 0.00001 0.00000 0.00148 0.00148 -3.14113 D47 0.00179 0.00001 0.00000 0.00001 0.00001 0.00179 D48 -3.13867 0.00001 0.00000 0.00808 0.00808 -3.13059 D49 -1.01498 0.00001 0.00000 0.00820 0.00820 -1.00678 D50 1.01524 0.00001 0.00000 0.00815 0.00815 1.02339 D51 1.00315 0.00002 0.00000 0.00837 0.00837 1.01153 D52 3.12685 0.00001 0.00000 0.00849 0.00849 3.13534 D53 -1.12612 0.00001 0.00000 0.00844 0.00844 -1.11768 D54 -1.05446 0.00002 0.00000 0.00829 0.00829 -1.04617 D55 1.06923 0.00001 0.00000 0.00841 0.00841 1.07764 D56 3.09945 0.00001 0.00000 0.00835 0.00835 3.10781 D57 -3.13961 -0.00002 0.00000 -0.00933 -0.00933 3.13425 D58 -1.04640 -0.00002 0.00000 -0.00922 -0.00922 -1.05562 D59 1.04608 -0.00002 0.00000 -0.00921 -0.00921 1.03687 D60 1.02881 -0.00002 0.00000 -0.00930 -0.00930 1.01951 D61 3.12202 -0.00002 0.00000 -0.00918 -0.00918 3.11283 D62 -1.06869 -0.00002 0.00000 -0.00918 -0.00918 -1.07786 D63 -1.02215 -0.00002 0.00000 -0.00943 -0.00943 -1.03158 D64 1.07106 -0.00002 0.00000 -0.00932 -0.00932 1.06174 D65 -3.11964 -0.00002 0.00000 -0.00932 -0.00932 -3.12896 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.059519 0.001800 NO RMS Displacement 0.014557 0.001200 NO Predicted change in Energy=-3.360187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392502 -0.579915 -0.245614 2 8 0 0.728324 -1.241510 1.731240 3 6 0 1.485250 -0.608075 2.561494 4 6 0 1.648290 -1.063480 3.919813 5 6 0 2.482696 -0.370385 4.810309 6 6 0 3.170385 0.763149 4.429347 7 6 0 3.022098 1.222139 3.108923 8 6 0 2.214950 0.569963 2.202741 9 1 0 2.124998 0.949153 1.192745 10 1 0 3.555797 2.112848 2.789848 11 1 0 3.810491 1.289514 5.127571 12 1 0 2.564973 -0.763366 5.818140 13 6 0 0.942240 -2.253907 4.373012 14 8 0 1.005246 -2.735180 5.500224 15 1 0 0.308095 -2.730399 3.605769 16 6 0 -0.570592 -1.688914 -0.530593 17 6 0 -2.037504 -1.296808 -0.356341 18 6 0 -2.994418 -2.455400 -0.639875 19 1 0 -4.036930 -2.154917 -0.502131 20 1 0 -2.886093 -2.812329 -1.668679 21 1 0 -2.802085 -3.301989 0.026459 22 1 0 -2.186083 -0.939670 0.667785 23 1 0 -2.258152 -0.460329 -1.025097 24 1 0 -0.394057 -2.055984 -1.544038 25 1 0 -0.321231 -2.503707 0.156824 26 35 0 0.312568 0.670533 -2.444616 27 1 0 1.440757 -0.712488 -0.431687 28 1 0 0.067979 0.343754 0.193164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.111501 0.000000 3 C 3.012432 1.289767 0.000000 4 C 4.377399 2.380732 1.441876 0.000000 5 C 5.474958 3.649294 2.471551 1.403424 0.000000 6 C 5.601403 4.154769 2.865102 2.431660 1.379473 7 C 4.627644 3.637166 2.451787 2.787283 2.392028 8 C 3.261591 2.390357 1.431411 2.436714 2.784842 9 H 2.721850 2.653240 2.169726 3.422696 3.867285 10 H 5.145040 4.512978 3.426767 3.873559 3.376425 11 H 6.636906 5.238407 3.948714 3.416193 2.149176 12 H 6.443787 4.506069 3.434481 2.129324 1.084863 13 C 4.943295 2.837193 2.507034 1.456369 2.472224 14 O 6.167274 4.063616 3.659387 2.388678 2.872473 15 H 4.411900 2.430482 2.642057 2.161797 3.427750 16 C 1.496210 2.646364 3.867261 5.012058 6.291766 17 C 2.535967 3.465669 4.625788 5.650222 6.927102 18 C 3.891544 4.577611 5.807650 6.654542 8.003160 19 H 4.708110 5.341339 6.501768 7.284679 8.597214 20 H 4.214022 5.204896 6.470066 7.406102 8.761523 21 H 4.205841 4.428955 5.662581 6.322576 7.707687 22 H 2.759134 3.117020 4.144247 5.029258 6.267543 23 H 2.765477 4.138439 5.186379 6.330578 7.519022 24 H 2.117395 3.556761 4.741690 5.916917 7.175979 25 H 2.091016 2.274531 3.555170 4.484792 5.836779 26 Br 2.530933 4.611566 5.298223 6.730298 7.643749 27 H 1.072864 2.337879 2.995332 4.370563 5.355482 28 H 1.072849 2.305385 2.919525 4.285511 5.259171 6 7 8 9 10 6 C 0.000000 7 C 1.405767 0.000000 8 C 2.430627 1.377674 0.000000 9 H 3.406322 2.133319 1.082576 0.000000 10 H 2.158284 1.086281 2.126748 2.439694 0.000000 11 H 1.083657 2.168189 3.408538 4.294134 2.491525 12 H 2.150701 3.389845 3.869288 4.951826 4.292422 13 C 3.751057 4.243421 3.782077 4.666113 5.329694 14 O 4.251224 5.044441 4.822939 5.777762 6.111859 15 H 4.590845 4.820293 4.061646 4.760560 5.888152 16 C 6.678962 5.884533 4.509201 4.146746 6.519648 17 C 7.366705 6.629685 5.302556 4.976990 7.266999 18 C 8.605862 7.986003 6.661141 6.415442 8.691214 19 H 9.207604 8.618242 7.336710 7.104732 9.311307 20 H 9.308647 8.602857 7.242130 6.888217 9.253852 21 H 8.460566 7.993149 6.700661 6.611247 8.796559 22 H 6.763187 6.144732 4.899406 4.735890 6.840337 23 H 7.792103 6.913889 5.611514 5.110525 7.414651 24 H 7.505603 6.638241 5.266960 4.781889 7.194656 25 H 6.412346 5.811597 4.479446 4.356537 6.578506 26 Br 7.444936 6.203839 5.022659 4.073442 6.324431 27 H 5.366448 4.333514 3.030556 2.422399 4.778515 28 H 5.267453 4.242644 2.949416 2.365797 4.694394 11 12 13 14 15 11 H 0.000000 12 H 2.498503 0.000000 13 C 4.620829 2.635028 0.000000 14 O 4.920004 2.534141 1.227273 0.000000 15 H 5.544579 3.722540 1.103561 2.018663 0.000000 16 C 7.751113 7.141066 5.162676 6.320498 4.355029 17 C 8.423859 7.719558 5.671128 6.754746 4.822379 18 C 9.674431 8.687679 6.377061 7.333239 5.385881 19 H 10.253764 9.244856 6.969143 7.860566 6.007101 20 H 10.385489 9.484980 7.174260 8.157306 6.166795 21 H 9.530447 8.294185 5.831893 6.691722 4.776128 22 H 7.798581 7.009264 5.024175 6.063077 4.249634 23 H 8.817353 8.377605 6.526792 7.642285 5.760535 24 H 8.566268 8.039178 6.069295 7.213943 5.241027 25 H 7.494530 6.588586 4.408515 5.510449 3.513213 26 Br 8.364008 8.683463 7.445058 8.671745 6.940715 27 H 6.366239 6.350337 5.070466 6.282397 4.653594 28 H 6.264921 6.253083 4.998330 6.206705 4.599342 16 17 18 19 20 16 C 0.000000 17 C 1.528378 0.000000 18 C 2.544479 1.529187 0.000000 19 H 3.497637 2.180667 1.093660 0.000000 20 H 2.814045 2.176956 1.094336 1.765630 0.000000 21 H 2.809249 2.179879 1.094397 1.766358 1.766442 22 H 2.146459 1.094741 2.158892 2.504229 3.075049 23 H 2.145183 1.093442 2.161201 2.511806 2.518017 24 H 1.092234 2.165153 2.781892 3.790234 2.607266 25 H 1.094811 2.159985 2.789802 3.789761 3.163262 26 Br 3.163929 3.708660 4.895376 5.538461 4.792060 27 H 2.238016 3.527805 4.769891 5.664858 4.965996 28 H 2.250186 2.725153 4.231725 4.855623 4.706789 21 22 23 24 25 21 H 0.000000 22 H 2.524145 0.000000 23 H 3.078419 1.760912 0.000000 24 H 3.133303 3.057723 2.508040 0.000000 25 H 2.609385 2.486959 3.053521 1.760309 0.000000 26 Br 5.620339 4.303842 3.146822 2.957069 4.152709 27 H 4.991705 3.796632 3.754684 2.531570 2.580583 28 H 4.642898 2.636900 2.746197 2.998348 2.874168 26 27 28 26 Br 0.000000 27 H 2.690250 0.000000 28 H 2.669175 1.841360 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.216240 -0.035709 -0.287395 2 8 0 -0.800226 0.590023 -0.314982 3 6 0 -1.784703 -0.213279 -0.093598 4 6 0 -3.145535 0.262705 -0.069478 5 6 0 -4.208380 -0.623838 0.162898 6 6 0 -3.998210 -1.970021 0.378684 7 6 0 -2.677507 -2.451243 0.359921 8 6 0 -1.606176 -1.615298 0.133133 9 1 0 -0.601849 -2.019273 0.123082 10 1 0 -2.491661 -3.508333 0.527335 11 1 0 -4.828042 -2.643422 0.558194 12 1 0 -5.209224 -0.205247 0.167656 13 6 0 -3.421332 1.675749 -0.289144 14 8 0 -4.534130 2.193298 -0.293975 15 1 0 -2.524991 2.296255 -0.460583 16 6 0 1.725634 1.350668 -0.526394 17 6 0 2.139086 2.087845 0.747014 18 6 0 2.640098 3.505866 0.470225 19 1 0 2.923165 4.016794 1.394843 20 1 0 3.518297 3.492396 -0.182584 21 1 0 1.871332 4.110259 -0.021114 22 1 0 1.279973 2.127295 1.424381 23 1 0 2.919484 1.509239 1.248821 24 1 0 2.563669 1.301603 -1.225153 25 1 0 0.919544 1.898030 -1.025618 26 35 0 3.401427 -1.297350 -0.090314 27 1 0 0.991991 -0.679971 -1.115450 28 1 0 1.017937 -0.395622 0.703637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6835111 0.2099781 0.1640733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.1783442205 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.82D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.41D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000114 -0.000139 -0.000016 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -3152.43317113 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0017 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 -0.000257250 0.000260578 0.000272545 2 8 -0.000002530 0.000067685 -0.000000409 3 6 0.000287802 -0.000249361 -0.000107003 4 6 -0.000024131 0.000011033 -0.000029679 5 6 -0.000119906 0.000047798 0.000032661 6 6 0.000056759 0.000028100 -0.000060376 7 6 -0.000003412 0.000058263 0.000075070 8 6 -0.000150679 0.000065373 0.000057947 9 1 0.000035897 0.000003130 0.000028061 10 1 0.000027420 -0.000002864 -0.000011045 11 1 0.000009256 -0.000001683 -0.000008788 12 1 0.000006662 -0.000013016 -0.000024432 13 6 -0.000043596 0.000036425 0.000012500 14 8 0.000012962 -0.000016003 -0.000030456 15 1 -0.000010551 -0.000010870 -0.000012248 16 6 0.000014297 0.000074211 0.000027566 17 6 0.000006954 -0.000002467 0.000013807 18 6 0.000006474 0.000009720 -0.000020084 19 1 0.000002761 0.000004326 -0.000008648 20 1 0.000008361 -0.000008452 0.000000143 21 1 -0.000001237 0.000009158 0.000007006 22 1 0.000001492 -0.000017194 0.000001687 23 1 -0.000014263 0.000021106 0.000014926 24 1 -0.000008268 0.000006804 -0.000006502 25 1 0.000037763 -0.000008609 0.000009271 26 35 0.000046111 0.000004358 -0.000046025 27 1 -0.000003304 -0.000030516 -0.000001251 28 1 0.000078155 -0.000347036 -0.000186244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347036 RMS 0.000086037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348476 RMS 0.000045484 Search for a saddle point. Step number 32 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01932 0.00109 0.00207 0.00255 0.00340 Eigenvalues --- 0.00717 0.00987 0.01336 0.01598 0.01657 Eigenvalues --- 0.01992 0.02054 0.02140 0.02208 0.02213 Eigenvalues --- 0.02258 0.02497 0.03199 0.03341 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06778 Eigenvalues --- 0.06957 0.07917 0.08203 0.08268 0.11819 Eigenvalues --- 0.12049 0.12159 0.12991 0.15929 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16037 0.16325 0.20143 0.21903 0.21992 Eigenvalues --- 0.22008 0.22107 0.22460 0.22522 0.24449 Eigenvalues --- 0.24962 0.25227 0.29202 0.29286 0.31246 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34587 0.35200 0.35395 Eigenvalues --- 0.35523 0.35538 0.36490 0.37137 0.37633 Eigenvalues --- 0.37742 0.39060 0.42814 0.44008 0.47706 Eigenvalues --- 0.48905 0.70359 0.91827 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 -0.62789 0.40561 -0.28091 -0.24380 -0.23576 D13 D10 D12 D11 A8 1 -0.22071 0.16362 0.14857 0.14053 -0.14034 RFO step: Lambda0=3.624139838D-07 Lambda=-6.71918707D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01206490 RMS(Int)= 0.00003776 Iteration 2 RMS(Cart)= 0.00015161 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99016 -0.00002 0.00000 -0.00057 -0.00058 3.98958 R2 2.82743 -0.00011 0.00000 -0.00035 -0.00035 2.82708 R3 4.78277 0.00004 0.00000 0.00016 0.00016 4.78293 R4 2.02742 0.00000 0.00000 -0.00014 -0.00014 2.02728 R5 2.02739 -0.00035 0.00000 -0.00077 -0.00075 2.02664 R6 2.43731 -0.00002 0.00000 -0.00016 -0.00016 2.43714 R7 4.35655 -0.00007 0.00000 0.00130 0.00131 4.35785 R8 2.72475 -0.00010 0.00000 -0.00022 -0.00022 2.72453 R9 2.70497 0.00003 0.00000 0.00004 0.00004 2.70502 R10 2.65209 -0.00000 0.00000 0.00000 0.00000 2.65209 R11 2.75214 0.00000 0.00000 -0.00003 -0.00003 2.75211 R12 2.60683 0.00006 0.00000 0.00011 0.00011 2.60693 R13 2.05009 -0.00002 0.00000 -0.00003 -0.00003 2.05006 R14 2.65651 -0.00005 0.00000 -0.00006 -0.00006 2.65645 R15 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R16 2.60343 0.00005 0.00000 0.00007 0.00007 2.60350 R17 2.05277 0.00001 0.00000 0.00003 0.00003 2.05281 R18 2.04577 -0.00003 0.00000 -0.00000 -0.00000 2.04577 R19 2.31921 -0.00002 0.00000 -0.00003 -0.00003 2.31918 R20 2.08543 0.00002 0.00000 0.00004 0.00004 2.08547 R21 2.88822 -0.00000 0.00000 0.00001 0.00001 2.88823 R22 2.06402 0.00000 0.00000 0.00002 0.00002 2.06404 R23 2.06889 0.00002 0.00000 0.00007 0.00007 2.06896 R24 2.88974 -0.00002 0.00000 -0.00003 -0.00003 2.88972 R25 2.06876 -0.00000 0.00000 0.00002 0.00002 2.06878 R26 2.06631 0.00001 0.00000 0.00002 0.00002 2.06632 R27 2.06672 -0.00000 0.00000 -0.00001 -0.00001 2.06671 R28 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R29 2.06811 -0.00000 0.00000 -0.00001 -0.00001 2.06810 A1 1.61927 -0.00002 0.00000 0.00052 0.00052 1.61979 A2 2.90988 -0.00000 0.00000 -0.00067 -0.00068 2.90920 A3 1.53905 -0.00000 0.00000 -0.00167 -0.00167 1.53738 A4 1.75218 0.00002 0.00000 0.00048 0.00048 1.75266 A5 2.09937 0.00000 0.00000 0.00019 0.00019 2.09956 A6 2.11921 -0.00003 0.00000 -0.00069 -0.00069 2.11851 A7 1.51198 -0.00000 0.00000 -0.00110 -0.00111 1.51088 A8 1.49114 -0.00004 0.00000 0.00066 0.00067 1.49181 A9 2.06334 0.00003 0.00000 0.00050 0.00050 2.06384 A10 2.14377 0.00006 0.00000 0.00240 0.00237 2.14614 A11 1.83367 0.00011 0.00000 -0.00453 -0.00450 1.82918 A12 2.11491 -0.00014 0.00000 -0.00010 -0.00010 2.11481 A13 2.14364 0.00015 0.00000 0.00010 0.00010 2.14375 A14 2.02461 -0.00001 0.00000 0.00001 0.00001 2.02462 A15 2.10481 0.00001 0.00000 -0.00005 -0.00005 2.10476 A16 2.09036 -0.00007 0.00000 -0.00021 -0.00021 2.09015 A17 2.08802 0.00006 0.00000 0.00026 0.00026 2.08827 A18 2.12583 0.00002 0.00000 0.00007 0.00007 2.12590 A19 2.04391 -0.00002 0.00000 -0.00008 -0.00008 2.04383 A20 2.11344 0.00000 0.00000 0.00001 0.00001 2.11345 A21 2.06588 -0.00001 0.00000 0.00000 -0.00000 2.06588 A22 2.11258 0.00001 0.00000 0.00002 0.00002 2.11260 A23 2.10473 -0.00000 0.00000 -0.00002 -0.00002 2.10470 A24 2.12359 -0.00002 0.00000 -0.00014 -0.00014 2.12345 A25 2.08495 0.00001 0.00000 0.00005 0.00005 2.08500 A26 2.07465 0.00001 0.00000 0.00008 0.00008 2.07473 A27 2.12164 0.00002 0.00000 0.00010 0.00010 2.12175 A28 2.07115 0.00002 0.00000 -0.00010 -0.00010 2.07105 A29 2.09040 -0.00004 0.00000 -0.00001 -0.00001 2.09039 A30 2.19132 0.00002 0.00000 0.00001 0.00001 2.19133 A31 1.99892 -0.00001 0.00000 -0.00006 -0.00006 1.99886 A32 2.09294 -0.00001 0.00000 0.00005 0.00005 2.09299 A33 1.98879 -0.00002 0.00000 -0.00009 -0.00009 1.98870 A34 1.89841 -0.00000 0.00000 0.00006 0.00006 1.89848 A35 1.86025 -0.00000 0.00000 -0.00007 -0.00007 1.86018 A36 1.92531 0.00001 0.00000 -0.00007 -0.00007 1.92524 A37 1.91554 0.00002 0.00000 0.00027 0.00027 1.91581 A38 1.87095 -0.00000 0.00000 -0.00011 -0.00011 1.87084 A39 1.96610 -0.00002 0.00000 0.00002 0.00002 1.96611 A40 1.89717 0.00001 0.00000 0.00008 0.00008 1.89725 A41 1.89674 0.00001 0.00000 0.00003 0.00003 1.89677 A42 1.91314 0.00001 0.00000 -0.00003 -0.00003 1.91310 A43 1.91763 -0.00000 0.00000 -0.00004 -0.00004 1.91759 A44 1.87046 -0.00001 0.00000 -0.00004 -0.00004 1.87042 A45 1.94441 -0.00000 0.00000 0.00001 0.00001 1.94442 A46 1.93851 0.00000 0.00000 -0.00006 -0.00006 1.93845 A47 1.94253 -0.00001 0.00000 -0.00000 -0.00000 1.94253 A48 1.87798 0.00000 0.00000 0.00002 0.00002 1.87800 A49 1.87903 0.00001 0.00000 0.00002 0.00002 1.87905 A50 1.87832 0.00000 0.00000 0.00002 0.00002 1.87833 D1 -3.08851 0.00004 0.00000 0.02155 0.02155 -3.06696 D2 -0.07333 0.00006 0.00000 0.03312 0.03311 -0.04022 D3 1.09611 0.00003 0.00000 0.02143 0.02143 1.11754 D4 1.68787 0.00001 0.00000 0.00255 0.00256 1.69042 D5 -2.43960 0.00001 0.00000 0.00245 0.00245 -2.43715 D6 -0.42758 0.00000 0.00000 0.00232 0.00232 -0.42526 D7 -1.42428 0.00001 0.00000 -0.00004 -0.00004 -1.42433 D8 0.73143 0.00000 0.00000 -0.00014 -0.00015 0.73128 D9 2.74345 -0.00000 0.00000 -0.00027 -0.00028 2.74317 D10 -3.03299 -0.00000 0.00000 0.00093 0.00093 -3.03205 D11 -0.87727 -0.00001 0.00000 0.00083 0.00083 -0.87644 D12 1.13475 -0.00001 0.00000 0.00070 0.00070 1.13545 D13 0.16375 -0.00003 0.00000 0.00091 0.00091 0.16466 D14 2.31947 -0.00004 0.00000 0.00080 0.00081 2.32027 D15 -1.95170 -0.00004 0.00000 0.00068 0.00068 -1.95102 D16 3.09872 -0.00009 0.00000 -0.01651 -0.01654 3.08219 D17 -0.04952 0.00002 0.00000 -0.01334 -0.01337 -0.06289 D18 2.69052 -0.00003 0.00000 -0.00955 -0.00952 2.68100 D19 -0.45772 0.00007 0.00000 -0.00639 -0.00636 -0.46407 D20 3.13342 0.00007 0.00000 0.00183 0.00183 3.13525 D21 -0.00730 0.00005 0.00000 0.00110 0.00110 -0.00620 D22 -0.00196 -0.00003 0.00000 -0.00113 -0.00113 -0.00309 D23 3.14051 -0.00005 0.00000 -0.00186 -0.00186 3.13865 D24 -3.13529 -0.00005 0.00000 -0.00152 -0.00152 -3.13681 D25 0.00499 -0.00008 0.00000 -0.00292 -0.00292 0.00207 D26 -0.00002 0.00005 0.00000 0.00149 0.00149 0.00147 D27 3.14026 0.00003 0.00000 0.00009 0.00009 3.14035 D28 0.00296 -0.00001 0.00000 -0.00009 -0.00009 0.00287 D29 -3.14022 0.00001 0.00000 0.00058 0.00058 -3.13963 D30 -3.13950 0.00000 0.00000 0.00063 0.00063 -3.13887 D31 0.00050 0.00003 0.00000 0.00131 0.00131 0.00181 D32 3.13897 -0.00002 0.00000 -0.00107 -0.00107 3.13790 D33 -0.00368 0.00001 0.00000 -0.00056 -0.00056 -0.00424 D34 -0.00176 -0.00003 0.00000 -0.00179 -0.00179 -0.00355 D35 3.13878 -0.00001 0.00000 -0.00128 -0.00128 3.13751 D36 -0.00183 0.00004 0.00000 0.00101 0.00101 -0.00082 D37 3.14021 0.00002 0.00000 0.00066 0.00066 3.14086 D38 3.14141 0.00001 0.00000 0.00031 0.00031 -3.14146 D39 0.00026 -0.00000 0.00000 -0.00005 -0.00005 0.00021 D40 -0.00022 -0.00002 0.00000 -0.00066 -0.00066 -0.00088 D41 -3.14115 -0.00001 0.00000 -0.00005 -0.00005 -3.14119 D42 3.14094 -0.00001 0.00000 -0.00030 -0.00030 3.14063 D43 0.00001 0.00001 0.00000 0.00031 0.00031 0.00031 D44 0.00112 -0.00002 0.00000 -0.00063 -0.00063 0.00049 D45 -3.13914 -0.00000 0.00000 0.00078 0.00078 -3.13836 D46 -3.14113 -0.00004 0.00000 -0.00124 -0.00124 3.14082 D47 0.00179 -0.00001 0.00000 0.00017 0.00017 0.00196 D48 -3.13059 -0.00002 0.00000 -0.00376 -0.00376 -3.13434 D49 -1.00678 -0.00001 0.00000 -0.00373 -0.00373 -1.01051 D50 1.02339 -0.00001 0.00000 -0.00373 -0.00373 1.01966 D51 1.01153 -0.00001 0.00000 -0.00372 -0.00372 1.00781 D52 3.13534 -0.00000 0.00000 -0.00370 -0.00370 3.13164 D53 -1.11768 -0.00000 0.00000 -0.00369 -0.00369 -1.12137 D54 -1.04617 -0.00002 0.00000 -0.00371 -0.00371 -1.04989 D55 1.07764 -0.00002 0.00000 -0.00369 -0.00369 1.07395 D56 3.10781 -0.00001 0.00000 -0.00369 -0.00369 3.10412 D57 3.13425 0.00000 0.00000 0.00495 0.00495 3.13919 D58 -1.05562 0.00001 0.00000 0.00494 0.00494 -1.05068 D59 1.03687 0.00001 0.00000 0.00492 0.00492 1.04179 D60 1.01951 0.00000 0.00000 0.00486 0.00486 1.02437 D61 3.11283 0.00001 0.00000 0.00486 0.00486 3.11769 D62 -1.07786 0.00001 0.00000 0.00483 0.00483 -1.07303 D63 -1.03158 0.00001 0.00000 0.00496 0.00496 -1.02662 D64 1.06174 0.00001 0.00000 0.00495 0.00495 1.06669 D65 -3.12896 0.00001 0.00000 0.00493 0.00493 -3.12402 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.044169 0.001800 NO RMS Displacement 0.012085 0.001200 NO Predicted change in Energy=-3.189155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399004 -0.587582 -0.252012 2 8 0 0.748898 -1.254266 1.720359 3 6 0 1.496011 -0.615133 2.554989 4 6 0 1.650649 -1.066712 3.915445 5 6 0 2.472780 -0.366149 4.811499 6 6 0 3.156058 0.771287 4.434045 7 6 0 3.014948 1.227312 3.111845 8 6 0 2.219549 0.567983 2.200410 9 1 0 2.135370 0.944563 1.188940 10 1 0 3.545263 2.121013 2.795442 11 1 0 3.787118 1.303039 5.136409 12 1 0 2.549628 -0.756913 5.820602 13 6 0 0.948086 -2.260540 4.365043 14 8 0 1.005428 -2.739903 5.493355 15 1 0 0.322832 -2.741968 3.593564 16 6 0 -0.570441 -1.692112 -0.531803 17 6 0 -2.034525 -1.293748 -0.348168 18 6 0 -2.998479 -2.446477 -0.631677 19 1 0 -4.039042 -2.140208 -0.492005 20 1 0 -2.893697 -2.802704 -1.661092 21 1 0 -2.809986 -3.294980 0.033311 22 1 0 -2.176113 -0.940320 0.678245 23 1 0 -2.254674 -0.453333 -1.012152 24 1 0 -0.401860 -2.059149 -1.546624 25 1 0 -0.320103 -2.508556 0.153356 26 35 0 0.311720 0.665627 -2.449260 27 1 0 1.445368 -0.723990 -0.445381 28 1 0 0.080705 0.336223 0.190050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.111194 0.000000 3 C 3.013874 1.289680 0.000000 4 C 4.377656 2.380490 1.441761 0.000000 5 C 5.476196 3.649064 2.471418 1.403425 0.000000 6 C 5.604195 4.154681 2.865095 2.431757 1.379530 7 C 4.631688 3.637230 2.451910 2.787405 2.392047 8 C 3.265592 2.390367 1.431433 2.436642 2.784694 9 H 2.727412 2.653217 2.169683 3.422574 3.867137 10 H 5.149990 4.513088 3.426915 3.873701 3.376489 11 H 6.639943 5.238319 3.948706 3.416280 2.149242 12 H 6.444416 4.505772 3.434303 2.129264 1.084846 13 C 4.941404 2.836656 2.506767 1.456352 2.472394 14 O 6.165182 4.063055 3.659140 2.388656 2.872761 15 H 4.408587 2.429750 2.641668 2.161755 3.427850 16 C 1.496026 2.646621 3.867608 5.010227 6.290489 17 C 2.535741 3.468113 4.620987 5.640075 6.913639 18 C 3.891340 4.582169 5.805954 6.647891 7.993160 19 H 4.707918 5.348253 6.499756 7.276715 8.583604 20 H 4.211194 5.205802 6.467638 7.400169 8.753874 21 H 4.208210 4.435798 5.664102 6.319288 7.701736 22 H 2.760621 3.120937 4.136714 5.013935 6.247052 23 H 2.763664 4.138786 5.178640 6.317356 7.501422 24 H 2.117290 3.556018 4.744505 5.918777 7.180218 25 H 2.090832 2.274095 3.556847 4.485096 5.838527 26 Br 2.531018 4.611165 5.299567 6.730765 7.645481 27 H 1.072789 2.335957 3.002771 4.379086 5.368278 28 H 1.072451 2.306075 2.915666 4.279196 5.251013 6 7 8 9 10 6 C 0.000000 7 C 1.405733 0.000000 8 C 2.430537 1.377710 0.000000 9 H 3.406250 2.133346 1.082575 0.000000 10 H 2.158300 1.086299 2.126847 2.439811 0.000000 11 H 1.083656 2.168143 3.408470 4.294099 2.491526 12 H 2.150742 3.389843 3.869121 4.951659 4.292475 13 C 3.751251 4.243529 3.781905 4.665829 5.329820 14 O 4.251565 5.044656 4.822830 5.777546 6.112119 15 H 4.590919 4.820241 4.061304 4.760044 5.888093 16 C 6.679430 5.886783 4.511880 4.151436 6.522997 17 C 7.353644 6.620015 5.297022 4.976019 7.257886 18 C 8.596154 7.979472 6.658491 6.416401 8.684910 19 H 9.193053 8.607362 7.331668 7.103854 9.299837 20 H 9.301809 8.598490 7.240029 6.888846 9.250075 21 H 8.455452 7.991142 6.701868 6.615569 8.794972 22 H 6.742972 6.129285 4.890175 4.733125 6.825571 23 H 7.774109 6.899335 5.601992 5.106016 7.400290 24 H 7.512560 6.646558 5.273886 4.789899 7.204656 25 H 6.416024 5.816522 4.483900 4.361859 6.584419 26 Br 7.448578 6.208769 5.026806 4.079216 6.330944 27 H 5.382482 4.350288 3.044463 2.435400 4.796512 28 H 5.259141 4.235646 2.944472 2.364213 4.687931 11 12 13 14 15 11 H 0.000000 12 H 2.498580 0.000000 13 C 4.621061 2.635239 0.000000 14 O 4.920426 2.534540 1.227259 0.000000 15 H 5.544702 3.722735 1.103582 2.018699 0.000000 16 C 7.751637 7.138801 5.158308 6.315359 4.349574 17 C 8.409246 7.704309 5.660832 6.742111 4.815779 18 C 9.663022 8.675714 6.370020 7.323481 5.382480 19 H 10.236394 9.228926 6.962530 7.850531 6.006657 20 H 10.377689 9.475800 7.167115 8.148204 6.161263 21 H 9.523926 8.286132 5.827269 6.684128 4.774492 22 H 7.776117 6.986422 5.009598 6.045327 4.241432 23 H 8.797323 8.358229 6.514437 7.627468 5.752739 24 H 8.574076 8.042582 6.067184 7.211462 5.235738 25 H 7.498555 6.589483 4.405465 5.506917 3.507546 26 Br 8.368217 8.684612 7.443262 8.669717 6.937403 27 H 6.383495 6.362626 5.074293 6.286973 4.652462 28 H 6.256092 6.244489 4.992604 6.200218 4.595410 16 17 18 19 20 16 C 0.000000 17 C 1.528384 0.000000 18 C 2.544486 1.529172 0.000000 19 H 3.497652 2.180658 1.093655 0.000000 20 H 2.811801 2.176900 1.094336 1.765639 0.000000 21 H 2.811424 2.179862 1.094394 1.766362 1.766450 22 H 2.146530 1.094752 2.158863 2.505937 3.075044 23 H 2.145215 1.093452 2.161163 2.509994 2.519726 24 H 1.092244 2.165117 2.780212 3.787860 2.602927 25 H 1.094849 2.160215 2.791743 3.792450 3.162615 26 Br 3.164456 3.709259 4.893487 5.534680 4.788030 27 H 2.237905 3.527568 4.769638 5.664504 4.962509 28 H 2.249268 2.724093 4.230842 4.854917 4.703898 21 22 23 24 25 21 H 0.000000 22 H 2.522332 0.000000 23 H 3.078363 1.760900 0.000000 24 H 3.134094 3.057743 2.509427 0.000000 25 H 2.613885 2.485890 3.053672 1.760279 0.000000 26 Br 5.620909 4.306933 3.147019 2.957762 4.153102 27 H 4.994715 3.797955 3.752972 2.531332 2.580708 28 H 4.643953 2.638394 2.742751 2.997786 2.873111 26 27 28 26 Br 0.000000 27 H 2.689187 0.000000 28 H 2.669801 1.841231 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.217584 -0.035796 -0.295619 2 8 0 -0.800590 0.582529 -0.337895 3 6 0 -1.784782 -0.217927 -0.105700 4 6 0 -3.144345 0.260828 -0.073221 5 6 0 -4.206903 -0.622295 0.173083 6 6 0 -3.997580 -1.967679 0.394957 7 6 0 -2.677949 -2.451415 0.369315 8 6 0 -1.606949 -1.618706 0.129234 9 1 0 -0.603460 -2.024576 0.113442 10 1 0 -2.492728 -3.507885 0.541392 11 1 0 -4.827248 -2.638489 0.584631 12 1 0 -5.206888 -0.201792 0.183031 13 6 0 -3.418846 1.673293 -0.298060 14 8 0 -4.530604 2.193060 -0.297818 15 1 0 -2.522464 2.290992 -0.479278 16 6 0 1.724510 1.352946 -0.524779 17 6 0 2.127958 2.085024 0.754772 18 6 0 2.631675 3.503908 0.487556 19 1 0 2.912167 4.009378 1.415944 20 1 0 3.512116 3.492871 -0.162271 21 1 0 1.865376 4.111955 -0.003119 22 1 0 1.263478 2.122196 1.425425 23 1 0 2.904117 1.504208 1.260605 24 1 0 2.567081 1.309617 -1.218461 25 1 0 0.920022 1.900357 -1.026610 26 35 0 3.404487 -1.293417 -0.090932 27 1 0 1.001050 -0.677088 -1.127926 28 1 0 1.013646 -0.399948 0.692284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6836459 0.2099401 0.1641823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.1987693866 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.83D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.53D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000140 -0.000325 Ang= -0.04 deg. 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. SCF Done: E(RB3LYP) = -3152.43317445 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0017 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 -0.000057802 0.000072071 0.000138722 2 8 -0.000016526 -0.000092960 -0.000024321 3 6 -0.000001619 0.000082377 -0.000015910 4 6 0.000008962 0.000018102 -0.000002168 5 6 -0.000013998 -0.000012666 0.000001759 6 6 0.000004270 0.000013944 -0.000017224 7 6 0.000011778 0.000002848 0.000023386 8 6 -0.000017645 -0.000024390 -0.000009763 9 1 0.000008816 0.000001435 -0.000002668 10 1 -0.000002487 0.000001018 -0.000001632 11 1 -0.000002331 0.000000522 0.000000653 12 1 -0.000000512 -0.000001234 -0.000002946 13 6 0.000031452 -0.000028204 -0.000003343 14 8 -0.000015412 -0.000001519 -0.000001876 15 1 -0.000014373 0.000004487 0.000009056 16 6 0.000008321 -0.000004639 0.000005580 17 6 -0.000001580 -0.000001427 0.000008578 18 6 0.000009683 0.000000907 -0.000000017 19 1 0.000002303 -0.000000511 0.000009892 20 1 -0.000005002 0.000006434 -0.000003108 21 1 0.000007164 -0.000004841 -0.000006113 22 1 -0.000004641 0.000003324 -0.000005220 23 1 0.000000417 -0.000000263 -0.000006685 24 1 -0.000007831 0.000016229 -0.000005389 25 1 0.000017407 -0.000006557 -0.000003904 26 35 0.000002644 0.000007209 -0.000036239 27 1 0.000008240 -0.000004987 0.000007888 28 1 0.000040302 -0.000046708 -0.000056987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138722 RMS 0.000026671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081402 RMS 0.000013721 Search for a saddle point. Step number 33 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01860 0.00086 0.00171 0.00279 0.00346 Eigenvalues --- 0.00636 0.01011 0.01335 0.01598 0.01657 Eigenvalues --- 0.01991 0.02054 0.02140 0.02208 0.02213 Eigenvalues --- 0.02259 0.02536 0.03197 0.03324 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06778 Eigenvalues --- 0.06940 0.07908 0.08202 0.08268 0.11805 Eigenvalues --- 0.12049 0.12159 0.12917 0.15888 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16036 0.16210 0.20144 0.21902 0.21990 Eigenvalues --- 0.22007 0.22106 0.22456 0.22511 0.24450 Eigenvalues --- 0.24960 0.25228 0.29202 0.29285 0.31245 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34586 0.35200 0.35395 Eigenvalues --- 0.35522 0.35538 0.36473 0.37132 0.37633 Eigenvalues --- 0.37740 0.39061 0.42815 0.44004 0.47706 Eigenvalues --- 0.48900 0.70352 0.91827 Eigenvectors required to have negative eigenvalues: R1 R3 R7 D14 D15 1 0.63118 -0.40498 0.27310 0.25986 0.25133 D13 D10 A8 D12 D11 1 0.23536 -0.15072 0.14222 -0.13475 -0.12622 RFO step: Lambda0=1.200832845D-07 Lambda=-5.72925059D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00473203 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98958 -0.00003 0.00000 0.00099 0.00099 3.99056 R2 2.82708 -0.00002 0.00000 -0.00005 -0.00005 2.82703 R3 4.78293 0.00003 0.00000 -0.00123 -0.00123 4.78170 R4 2.02728 0.00001 0.00000 -0.00000 -0.00000 2.02728 R5 2.02664 -0.00008 0.00000 -0.00016 -0.00016 2.02647 R6 2.43714 0.00001 0.00000 -0.00007 -0.00007 2.43707 R7 4.35785 -0.00000 0.00000 -0.00009 -0.00009 4.35776 R8 2.72453 -0.00000 0.00000 0.00008 0.00008 2.72461 R9 2.70502 -0.00001 0.00000 0.00000 0.00000 2.70502 R10 2.65209 -0.00001 0.00000 -0.00003 -0.00003 2.65206 R11 2.75211 0.00002 0.00000 0.00002 0.00002 2.75213 R12 2.60693 0.00001 0.00000 0.00003 0.00003 2.60697 R13 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R14 2.65645 -0.00001 0.00000 -0.00002 -0.00002 2.65643 R15 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R16 2.60350 0.00001 0.00000 0.00003 0.00003 2.60352 R17 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R18 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 R19 2.31918 -0.00000 0.00000 0.00001 0.00001 2.31919 R20 2.08547 -0.00000 0.00000 -0.00001 -0.00001 2.08546 R21 2.88823 -0.00000 0.00000 -0.00005 -0.00005 2.88818 R22 2.06404 -0.00000 0.00000 -0.00001 -0.00001 2.06403 R23 2.06896 0.00001 0.00000 0.00002 0.00002 2.06899 R24 2.88972 -0.00001 0.00000 -0.00003 -0.00003 2.88969 R25 2.06878 -0.00000 0.00000 -0.00003 -0.00003 2.06876 R26 2.06632 0.00000 0.00000 0.00004 0.00004 2.06636 R27 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06670 R28 2.06800 -0.00000 0.00000 0.00001 0.00001 2.06800 R29 2.06810 0.00000 0.00000 -0.00001 -0.00001 2.06810 A1 1.61979 -0.00002 0.00000 -0.00034 -0.00034 1.61945 A2 2.90920 0.00003 0.00000 0.00006 0.00006 2.90926 A3 1.53738 0.00001 0.00000 -0.00025 -0.00025 1.53713 A4 1.75266 -0.00001 0.00000 0.00024 0.00024 1.75290 A5 2.09956 -0.00001 0.00000 -0.00018 -0.00018 2.09938 A6 2.11851 0.00002 0.00000 0.00006 0.00006 2.11857 A7 1.51088 0.00000 0.00000 0.00061 0.00061 1.51148 A8 1.49181 -0.00001 0.00000 0.00024 0.00024 1.49205 A9 2.06384 -0.00001 0.00000 0.00006 0.00006 2.06390 A10 2.14614 -0.00008 0.00000 -0.00018 -0.00018 2.14596 A11 1.82918 -0.00006 0.00000 -0.00225 -0.00224 1.82693 A12 2.11481 -0.00001 0.00000 0.00008 0.00008 2.11489 A13 2.14375 -0.00000 0.00000 -0.00005 -0.00005 2.14370 A14 2.02462 0.00001 0.00000 -0.00003 -0.00003 2.02459 A15 2.10476 -0.00000 0.00000 0.00002 0.00002 2.10478 A16 2.09015 -0.00000 0.00000 -0.00002 -0.00002 2.09013 A17 2.08827 0.00000 0.00000 0.00000 0.00000 2.08828 A18 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A19 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04383 A20 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A21 2.06588 0.00000 0.00000 -0.00000 -0.00000 2.06588 A22 2.11260 -0.00000 0.00000 -0.00001 -0.00001 2.11260 A23 2.10470 -0.00000 0.00000 0.00001 0.00001 2.10471 A24 2.12345 -0.00000 0.00000 0.00002 0.00002 2.12347 A25 2.08500 0.00000 0.00000 0.00002 0.00002 2.08502 A26 2.07473 -0.00000 0.00000 -0.00003 -0.00003 2.07470 A27 2.12175 -0.00000 0.00000 0.00000 0.00000 2.12175 A28 2.07105 0.00001 0.00000 0.00004 0.00004 2.07108 A29 2.09039 -0.00000 0.00000 -0.00004 -0.00004 2.09035 A30 2.19133 0.00001 0.00000 0.00005 0.00005 2.19138 A31 1.99886 0.00000 0.00000 -0.00002 -0.00002 1.99884 A32 2.09299 -0.00001 0.00000 -0.00003 -0.00003 2.09297 A33 1.98870 0.00000 0.00000 -0.00010 -0.00010 1.98860 A34 1.89848 -0.00000 0.00000 0.00000 0.00000 1.89848 A35 1.86018 -0.00001 0.00000 0.00003 0.00003 1.86020 A36 1.92524 0.00000 0.00000 -0.00003 -0.00003 1.92521 A37 1.91581 0.00000 0.00000 0.00009 0.00009 1.91590 A38 1.87084 0.00000 0.00000 0.00002 0.00002 1.87086 A39 1.96611 -0.00001 0.00000 -0.00001 -0.00001 1.96610 A40 1.89725 0.00000 0.00000 -0.00003 -0.00003 1.89722 A41 1.89677 0.00001 0.00000 0.00005 0.00005 1.89682 A42 1.91310 0.00000 0.00000 0.00001 0.00001 1.91311 A43 1.91759 0.00000 0.00000 -0.00001 -0.00001 1.91758 A44 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87042 A45 1.94442 -0.00000 0.00000 -0.00002 -0.00002 1.94440 A46 1.93845 -0.00000 0.00000 0.00003 0.00003 1.93848 A47 1.94253 0.00000 0.00000 -0.00003 -0.00003 1.94249 A48 1.87800 0.00000 0.00000 0.00001 0.00001 1.87801 A49 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A50 1.87833 0.00000 0.00000 0.00001 0.00001 1.87834 D1 -3.06696 -0.00001 0.00000 0.00640 0.00640 -3.06056 D2 -0.04022 0.00001 0.00000 0.00498 0.00498 -0.03524 D3 1.11754 -0.00000 0.00000 0.00658 0.00658 1.12412 D4 1.69042 0.00000 0.00000 -0.00219 -0.00219 1.68823 D5 -2.43715 0.00000 0.00000 -0.00230 -0.00230 -2.43945 D6 -0.42526 0.00000 0.00000 -0.00227 -0.00227 -0.42752 D7 -1.42433 -0.00001 0.00000 -0.00187 -0.00187 -1.42620 D8 0.73128 -0.00001 0.00000 -0.00198 -0.00198 0.72931 D9 2.74317 -0.00001 0.00000 -0.00194 -0.00194 2.74123 D10 -3.03205 -0.00001 0.00000 -0.00269 -0.00269 -3.03475 D11 -0.87644 -0.00001 0.00000 -0.00280 -0.00280 -0.87924 D12 1.13545 -0.00001 0.00000 -0.00277 -0.00277 1.13268 D13 0.16466 -0.00002 0.00000 -0.00142 -0.00142 0.16324 D14 2.32027 -0.00002 0.00000 -0.00153 -0.00153 2.31874 D15 -1.95102 -0.00002 0.00000 -0.00149 -0.00149 -1.95252 D16 3.08219 -0.00002 0.00000 -0.00641 -0.00641 3.07577 D17 -0.06289 -0.00002 0.00000 -0.00680 -0.00680 -0.06969 D18 2.68100 0.00001 0.00000 -0.00416 -0.00416 2.67684 D19 -0.46407 0.00000 0.00000 -0.00454 -0.00454 -0.46861 D20 3.13525 -0.00000 0.00000 -0.00035 -0.00035 3.13489 D21 -0.00620 -0.00000 0.00000 -0.00038 -0.00038 -0.00658 D22 -0.00309 0.00000 0.00000 0.00001 0.00001 -0.00309 D23 3.13865 0.00000 0.00000 -0.00002 -0.00002 3.13863 D24 -3.13681 0.00000 0.00000 0.00023 0.00023 -3.13658 D25 0.00207 -0.00000 0.00000 0.00002 0.00002 0.00210 D26 0.00147 -0.00000 0.00000 -0.00013 -0.00013 0.00133 D27 3.14035 -0.00001 0.00000 -0.00034 -0.00034 3.14001 D28 0.00287 -0.00000 0.00000 0.00018 0.00018 0.00304 D29 -3.13963 -0.00000 0.00000 0.00002 0.00002 -3.13961 D30 -3.13887 -0.00000 0.00000 0.00020 0.00020 -3.13867 D31 0.00181 0.00000 0.00000 0.00005 0.00005 0.00186 D32 3.13790 0.00001 0.00000 -0.00016 -0.00016 3.13774 D33 -0.00424 -0.00002 0.00000 -0.00043 -0.00043 -0.00467 D34 -0.00355 0.00001 0.00000 -0.00018 -0.00018 -0.00373 D35 3.13751 -0.00002 0.00000 -0.00046 -0.00046 3.13705 D36 -0.00082 -0.00000 0.00000 -0.00023 -0.00023 -0.00104 D37 3.14086 -0.00000 0.00000 -0.00013 -0.00013 3.14073 D38 -3.14146 -0.00000 0.00000 -0.00006 -0.00006 -3.14153 D39 0.00021 -0.00000 0.00000 0.00003 0.00003 0.00024 D40 -0.00088 0.00000 0.00000 0.00010 0.00010 -0.00078 D41 -3.14119 0.00000 0.00000 0.00013 0.00013 -3.14106 D42 3.14063 0.00000 0.00000 0.00001 0.00001 3.14064 D43 0.00031 0.00000 0.00000 0.00004 0.00004 0.00035 D44 0.00049 0.00000 0.00000 0.00008 0.00008 0.00058 D45 -3.13836 0.00000 0.00000 0.00030 0.00030 -3.13806 D46 3.14082 0.00000 0.00000 0.00005 0.00005 3.14087 D47 0.00196 0.00000 0.00000 0.00026 0.00026 0.00223 D48 -3.13434 0.00000 0.00000 0.00090 0.00090 -3.13344 D49 -1.01051 -0.00000 0.00000 0.00088 0.00088 -1.00963 D50 1.01966 0.00000 0.00000 0.00089 0.00089 1.02055 D51 1.00781 0.00000 0.00000 0.00099 0.00099 1.00880 D52 3.13164 0.00000 0.00000 0.00097 0.00097 3.13261 D53 -1.12137 0.00000 0.00000 0.00098 0.00098 -1.12039 D54 -1.04989 -0.00000 0.00000 0.00093 0.00093 -1.04895 D55 1.07395 -0.00000 0.00000 0.00092 0.00092 1.07486 D56 3.10412 -0.00000 0.00000 0.00092 0.00092 3.10504 D57 3.13919 -0.00001 0.00000 0.00016 0.00016 3.13935 D58 -1.05068 -0.00001 0.00000 0.00018 0.00018 -1.05050 D59 1.04179 -0.00001 0.00000 0.00019 0.00019 1.04198 D60 1.02437 -0.00000 0.00000 0.00019 0.00019 1.02457 D61 3.11769 -0.00001 0.00000 0.00021 0.00021 3.11790 D62 -1.07303 -0.00000 0.00000 0.00022 0.00022 -1.07280 D63 -1.02662 -0.00001 0.00000 0.00020 0.00020 -1.02642 D64 1.06669 -0.00001 0.00000 0.00022 0.00022 1.06691 D65 -3.12402 -0.00000 0.00000 0.00023 0.00023 -3.12379 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.019116 0.001800 NO RMS Displacement 0.004739 0.001200 NO Predicted change in Energy=-2.264465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401440 -0.588141 -0.255121 2 8 0 0.754659 -1.258457 1.715984 3 6 0 1.498307 -0.617514 2.552260 4 6 0 1.649140 -1.067275 3.913788 5 6 0 2.467897 -0.364919 4.811500 6 6 0 3.151227 0.772757 4.434799 7 6 0 3.013865 1.226981 3.111596 8 6 0 2.221954 0.565773 2.198467 9 1 0 2.140869 0.940892 1.186192 10 1 0 3.544366 2.120757 2.795711 11 1 0 3.779569 1.305975 5.138486 12 1 0 2.541973 -0.754380 5.821314 13 6 0 0.946160 -2.261132 4.362700 14 8 0 1.000498 -2.739184 5.491721 15 1 0 0.323353 -2.743763 3.589999 16 6 0 -0.569235 -1.691686 -0.534409 17 6 0 -2.032484 -1.293431 -0.344210 18 6 0 -2.997740 -2.445443 -0.626123 19 1 0 -4.037690 -2.139212 -0.481889 20 1 0 -2.896992 -2.799841 -1.656575 21 1 0 -2.806857 -3.295167 0.036617 22 1 0 -2.169915 -0.941988 0.683435 23 1 0 -2.255158 -0.451675 -1.005680 24 1 0 -0.404558 -2.055840 -1.550903 25 1 0 -0.316495 -2.510145 0.147477 26 35 0 0.310174 0.668678 -2.449392 27 1 0 1.447342 -0.725245 -0.450485 28 1 0 0.084823 0.334925 0.189476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.111716 0.000000 3 C 3.014194 1.289642 0.000000 4 C 4.377914 2.380544 1.441803 0.000000 5 C 5.476379 3.649084 2.471453 1.403408 0.000000 6 C 5.604349 4.154675 2.865127 2.431755 1.379547 7 C 4.631870 3.637189 2.451925 2.787399 2.392050 8 C 3.265867 2.390305 1.431434 2.436655 2.784712 9 H 2.727809 2.653186 2.169714 3.422618 3.867164 10 H 5.150116 4.513021 3.426917 3.873696 3.376504 11 H 6.640062 5.238311 3.948738 3.416274 2.149253 12 H 6.444578 4.505810 3.434340 2.129251 1.084846 13 C 4.941648 2.836747 2.506798 1.456364 2.472393 14 O 6.165392 4.063149 3.659198 2.388701 2.872820 15 H 4.408827 2.429834 2.641657 2.161750 3.427832 16 C 1.496002 2.646630 3.867311 5.009744 6.289931 17 C 2.535618 3.466091 4.616588 5.633475 6.906295 18 C 3.891225 4.579836 5.801541 6.641056 7.985582 19 H 4.707772 5.345370 6.493757 7.267121 8.572674 20 H 4.211335 5.204285 6.464943 7.395813 8.749108 21 H 4.207881 4.433154 5.659745 6.312833 7.694731 22 H 2.760065 3.117602 4.129605 5.003604 6.235642 23 H 2.763959 4.137312 5.174450 6.310599 7.493621 24 H 2.117267 3.556987 4.746116 5.920961 7.182645 25 H 2.090841 2.274711 3.557884 4.486724 5.840201 26 Br 2.530365 4.611049 5.299290 6.730262 7.644910 27 H 1.072789 2.336175 3.005109 4.382304 5.372137 28 H 1.072364 2.306030 2.913387 4.275950 5.247088 6 7 8 9 10 6 C 0.000000 7 C 1.405722 0.000000 8 C 2.430550 1.377724 0.000000 9 H 3.406251 2.133342 1.082585 0.000000 10 H 2.158303 1.086301 2.126840 2.439762 0.000000 11 H 1.083656 2.168138 3.408485 4.294095 2.491542 12 H 2.150758 3.389844 3.869139 4.951686 4.292491 13 C 3.751266 4.243535 3.781923 4.665886 5.329829 14 O 4.251641 5.044711 4.822885 5.777629 6.112181 15 H 4.590911 4.820221 4.061290 4.760078 5.888070 16 C 6.678948 5.886473 4.511703 4.151578 6.522740 17 C 7.347035 6.615188 5.293589 4.975058 7.253760 18 C 8.589501 7.974750 6.655143 6.415376 8.680915 19 H 9.183349 8.600512 7.326963 7.102403 9.293953 20 H 9.297809 8.595870 7.238254 6.888719 9.248039 21 H 8.449306 7.986621 6.698461 6.614054 8.791067 22 H 6.732580 6.121435 4.884381 4.730841 6.818733 23 H 7.767048 6.894378 5.598775 5.105741 7.396111 24 H 7.514865 6.648414 5.275338 4.790750 7.206317 25 H 6.417451 5.817509 4.484591 4.362021 6.585184 26 Br 7.448121 6.208561 5.026737 4.079585 6.330848 27 H 5.386394 4.353573 3.046916 2.436330 4.799482 28 H 5.255216 4.232473 2.942220 2.363887 4.685092 11 12 13 14 15 11 H 0.000000 12 H 2.498592 0.000000 13 C 4.621072 2.635238 0.000000 14 O 4.920501 2.534606 1.227264 0.000000 15 H 5.544693 3.722726 1.103579 2.018686 0.000000 16 C 7.751116 7.138163 5.157748 6.314710 4.349060 17 C 8.402191 7.696098 5.653650 6.734038 4.809514 18 C 9.655867 8.667039 6.362128 7.314384 5.375345 19 H 10.225823 9.216295 6.951522 7.837558 5.997036 20 H 10.373382 9.470221 7.161822 8.142005 6.156323 21 H 9.517383 8.278182 5.819738 6.675570 4.767471 22 H 7.765125 6.973872 4.998705 6.033328 4.232126 23 H 8.789654 8.349368 6.507078 7.618938 5.746534 24 H 8.576516 8.045211 6.069372 7.213854 5.237553 25 H 7.500045 6.591357 4.407313 5.508891 3.509265 26 Br 8.367720 8.683928 7.442638 8.668988 6.936799 27 H 6.387623 6.366674 5.077094 6.290106 4.654383 28 H 6.251942 6.240334 4.989710 6.196968 4.593340 16 17 18 19 20 16 C 0.000000 17 C 1.528359 0.000000 18 C 2.544445 1.529158 0.000000 19 H 3.497602 2.180631 1.093653 0.000000 20 H 2.811711 2.176912 1.094340 1.765647 0.000000 21 H 2.811436 2.179823 1.094391 1.766360 1.766457 22 H 2.146477 1.094738 2.158845 2.505974 3.075045 23 H 2.145241 1.093471 2.161158 2.509892 2.519821 24 H 1.092239 2.165068 2.780576 3.788059 2.603255 25 H 1.094861 2.160270 2.791364 3.792226 3.161881 26 Br 3.164149 3.710757 4.895340 5.537079 4.790105 27 H 2.237774 3.527509 4.769558 5.664439 4.963048 28 H 2.249212 2.723850 4.230585 4.854606 4.703817 21 22 23 24 25 21 H 0.000000 22 H 2.522205 0.000000 23 H 3.078344 1.760904 0.000000 24 H 3.134835 3.057681 2.509050 0.000000 25 H 2.613513 2.486268 3.053765 1.760296 0.000000 26 Br 5.622116 4.308096 3.149671 2.956539 4.152272 27 H 4.993994 3.797012 3.753876 2.531982 2.579641 28 H 4.643571 2.637868 2.742745 2.997361 2.873542 26 27 28 26 Br 0.000000 27 H 2.689201 0.000000 28 H 2.669420 1.841187 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.218837 -0.036338 -0.299123 2 8 0 -0.800267 0.580379 -0.346277 3 6 0 -1.783843 -0.219644 -0.110233 4 6 0 -3.143249 0.259379 -0.073551 5 6 0 -4.205167 -0.623430 0.176518 6 6 0 -3.995367 -1.968749 0.398441 7 6 0 -2.675931 -2.452752 0.368666 8 6 0 -1.605544 -1.620371 0.124664 9 1 0 -0.602229 -2.026552 0.105486 10 1 0 -2.490332 -3.509183 0.540586 11 1 0 -4.824539 -2.639300 0.591168 12 1 0 -5.205036 -0.202734 0.189508 13 6 0 -3.418193 1.671830 -0.298018 14 8 0 -4.529835 2.191846 -0.294555 15 1 0 -2.522228 2.289338 -0.481914 16 6 0 1.724633 1.353113 -0.526319 17 6 0 2.121078 2.085993 0.754930 18 6 0 2.622628 3.506040 0.489903 19 1 0 2.898248 4.012009 1.419476 20 1 0 3.505675 3.497124 -0.156416 21 1 0 1.856884 4.112385 -0.003730 22 1 0 1.253731 2.121119 1.421958 23 1 0 2.896474 1.506938 1.263984 24 1 0 2.570481 1.310918 -1.216064 25 1 0 0.921621 1.899159 -1.032011 26 35 0 3.405879 -1.291463 -0.088747 27 1 0 1.004791 -0.677185 -1.132415 28 1 0 1.012201 -0.401025 0.687928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6835319 0.2100373 0.1642536 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.2731937698 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.84D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.56D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000032 0.000088 -0.000349 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317473 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0017 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 -0.000036663 0.000042062 0.000059767 2 8 -0.000027502 -0.000090678 0.000001572 3 6 0.000021653 0.000049959 -0.000009797 4 6 0.000000988 0.000006853 -0.000012293 5 6 -0.000012524 0.000004173 0.000005697 6 6 0.000006122 -0.000001822 -0.000009144 7 6 -0.000000608 0.000007872 0.000008097 8 6 -0.000004475 -0.000005449 0.000002708 9 1 0.000001934 -0.000002734 0.000001827 10 1 0.000000462 0.000000358 0.000000936 11 1 -0.000000949 0.000000588 0.000000522 12 1 0.000001703 -0.000001594 -0.000002234 13 6 0.000013005 -0.000009191 -0.000002073 14 8 -0.000004344 -0.000000844 -0.000004439 15 1 -0.000007582 -0.000000495 0.000002949 16 6 0.000007381 -0.000016112 0.000007695 17 6 -0.000002538 -0.000002538 0.000007276 18 6 0.000001846 0.000001136 -0.000003779 19 1 0.000000172 -0.000003136 0.000009402 20 1 -0.000005796 0.000005769 -0.000003168 21 1 0.000007122 -0.000004015 -0.000007015 22 1 -0.000005052 0.000002213 -0.000003173 23 1 0.000004965 -0.000001680 -0.000004200 24 1 -0.000004325 0.000005576 -0.000002444 25 1 0.000007970 0.000002439 -0.000003159 26 35 0.000003438 0.000000319 -0.000023133 27 1 0.000008902 0.000005208 0.000007860 28 1 0.000024696 0.000005763 -0.000026257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090678 RMS 0.000016494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057457 RMS 0.000009064 Search for a saddle point. Step number 34 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01824 0.00088 0.00129 0.00276 0.00361 Eigenvalues --- 0.00587 0.01061 0.01335 0.01599 0.01657 Eigenvalues --- 0.01991 0.02054 0.02140 0.02208 0.02213 Eigenvalues --- 0.02260 0.02573 0.03195 0.03311 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06779 Eigenvalues --- 0.06927 0.07903 0.08201 0.08268 0.11795 Eigenvalues --- 0.12048 0.12159 0.12890 0.15845 0.15995 Eigenvalues --- 0.15997 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16035 0.16136 0.20137 0.21902 0.21989 Eigenvalues --- 0.22007 0.22105 0.22452 0.22503 0.24450 Eigenvalues --- 0.24959 0.25234 0.29202 0.29285 0.31245 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34586 0.35200 0.35395 Eigenvalues --- 0.35521 0.35538 0.36474 0.37132 0.37632 Eigenvalues --- 0.37740 0.39061 0.42815 0.44002 0.47706 Eigenvalues --- 0.48898 0.70349 0.91827 Eigenvectors required to have negative eigenvalues: R1 R3 D14 R7 D15 1 0.63018 -0.40089 0.27262 0.27235 0.26362 D13 A8 D10 D12 D11 1 0.24719 0.14172 -0.13624 -0.11981 -0.11081 RFO step: Lambda0=1.449930974D-08 Lambda=-2.74994391D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310989 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99056 -0.00001 0.00000 0.00069 0.00068 3.99125 R2 2.82703 0.00000 0.00000 0.00003 0.00003 2.82707 R3 4.78170 0.00002 0.00000 -0.00094 -0.00094 4.78076 R4 2.02728 0.00001 0.00000 0.00002 0.00002 2.02730 R5 2.02647 -0.00003 0.00000 -0.00013 -0.00013 2.02635 R6 2.43707 0.00002 0.00000 -0.00002 -0.00002 2.43705 R7 4.35776 0.00001 0.00000 0.00042 0.00042 4.35818 R8 2.72461 -0.00001 0.00000 0.00001 0.00001 2.72462 R9 2.70502 -0.00000 0.00000 0.00002 0.00002 2.70503 R10 2.65206 -0.00000 0.00000 -0.00001 -0.00001 2.65205 R11 2.75213 0.00001 0.00000 0.00000 0.00000 2.75213 R12 2.60697 0.00000 0.00000 0.00002 0.00002 2.60698 R13 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R14 2.65643 -0.00001 0.00000 -0.00002 -0.00002 2.65641 R15 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R16 2.60352 0.00000 0.00000 0.00001 0.00001 2.60354 R17 2.05281 0.00000 0.00000 0.00001 0.00001 2.05282 R18 2.04579 -0.00000 0.00000 -0.00001 -0.00001 2.04578 R19 2.31919 -0.00000 0.00000 0.00000 0.00000 2.31919 R20 2.08546 0.00000 0.00000 0.00000 0.00000 2.08547 R21 2.88818 0.00000 0.00000 -0.00003 -0.00003 2.88815 R22 2.06403 -0.00000 0.00000 -0.00001 -0.00001 2.06402 R23 2.06899 -0.00000 0.00000 -0.00001 -0.00001 2.06898 R24 2.88969 -0.00000 0.00000 0.00000 0.00000 2.88969 R25 2.06876 -0.00000 0.00000 -0.00003 -0.00003 2.06873 R26 2.06636 0.00000 0.00000 0.00004 0.00004 2.06640 R27 2.06670 0.00000 0.00000 0.00000 0.00000 2.06671 R28 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06801 R29 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A1 1.61945 -0.00002 0.00000 -0.00040 -0.00040 1.61905 A2 2.90926 0.00003 0.00000 0.00023 0.00023 2.90948 A3 1.53713 0.00001 0.00000 -0.00031 -0.00031 1.53682 A4 1.75290 -0.00001 0.00000 0.00017 0.00017 1.75307 A5 2.09938 -0.00000 0.00000 -0.00010 -0.00010 2.09928 A6 2.11857 0.00002 0.00000 0.00013 0.00013 2.11870 A7 1.51148 0.00000 0.00000 0.00048 0.00048 1.51197 A8 1.49205 -0.00000 0.00000 0.00013 0.00013 1.49218 A9 2.06390 -0.00001 0.00000 -0.00007 -0.00007 2.06383 A10 2.14596 -0.00006 0.00000 -0.00042 -0.00042 2.14553 A11 1.82693 -0.00005 0.00000 -0.00141 -0.00141 1.82552 A12 2.11489 -0.00001 0.00000 -0.00002 -0.00002 2.11487 A13 2.14370 0.00001 0.00000 0.00007 0.00007 2.14377 A14 2.02459 0.00000 0.00000 -0.00004 -0.00004 2.02455 A15 2.10478 0.00000 0.00000 0.00003 0.00003 2.10481 A16 2.09013 -0.00000 0.00000 -0.00004 -0.00004 2.09008 A17 2.08828 0.00000 0.00000 0.00002 0.00002 2.08829 A18 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A19 2.04383 -0.00000 0.00000 0.00000 0.00000 2.04384 A20 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A21 2.06588 0.00000 0.00000 -0.00001 -0.00001 2.06587 A22 2.11260 0.00000 0.00000 0.00000 0.00000 2.11260 A23 2.10471 -0.00000 0.00000 0.00000 0.00000 2.10472 A24 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A25 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A26 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A27 2.12175 0.00000 0.00000 0.00003 0.00003 2.12178 A28 2.07108 -0.00000 0.00000 0.00002 0.00002 2.07110 A29 2.09035 -0.00000 0.00000 -0.00004 -0.00004 2.09031 A30 2.19138 0.00000 0.00000 0.00001 0.00001 2.19139 A31 1.99884 0.00000 0.00000 -0.00000 -0.00000 1.99884 A32 2.09297 -0.00001 0.00000 -0.00001 -0.00001 2.09296 A33 1.98860 0.00000 0.00000 -0.00012 -0.00012 1.98848 A34 1.89848 -0.00000 0.00000 -0.00002 -0.00002 1.89847 A35 1.86020 -0.00000 0.00000 0.00008 0.00008 1.86028 A36 1.92521 -0.00000 0.00000 -0.00005 -0.00005 1.92516 A37 1.91590 0.00000 0.00000 0.00008 0.00008 1.91598 A38 1.87086 0.00000 0.00000 0.00004 0.00004 1.87089 A39 1.96610 -0.00000 0.00000 0.00003 0.00003 1.96613 A40 1.89722 -0.00000 0.00000 -0.00003 -0.00003 1.89719 A41 1.89682 0.00000 0.00000 -0.00000 -0.00000 1.89681 A42 1.91311 0.00000 0.00000 0.00005 0.00005 1.91316 A43 1.91758 -0.00000 0.00000 -0.00005 -0.00005 1.91753 A44 1.87042 0.00000 0.00000 0.00001 0.00001 1.87043 A45 1.94440 -0.00000 0.00000 0.00001 0.00001 1.94441 A46 1.93848 0.00000 0.00000 0.00004 0.00004 1.93852 A47 1.94249 -0.00000 0.00000 -0.00005 -0.00005 1.94244 A48 1.87801 0.00000 0.00000 0.00001 0.00001 1.87802 A49 1.87905 0.00000 0.00000 -0.00001 -0.00001 1.87904 A50 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 D1 -3.06056 -0.00001 0.00000 0.00317 0.00317 -3.05739 D2 -0.03524 0.00001 0.00000 0.00288 0.00288 -0.03236 D3 1.12412 -0.00001 0.00000 0.00329 0.00329 1.12740 D4 1.68823 0.00000 0.00000 -0.00251 -0.00251 1.68572 D5 -2.43945 0.00000 0.00000 -0.00267 -0.00267 -2.44212 D6 -0.42752 0.00000 0.00000 -0.00259 -0.00259 -0.43012 D7 -1.42620 -0.00001 0.00000 -0.00247 -0.00247 -1.42867 D8 0.72931 -0.00001 0.00000 -0.00262 -0.00262 0.72668 D9 2.74123 -0.00001 0.00000 -0.00255 -0.00255 2.73868 D10 -3.03475 -0.00000 0.00000 -0.00311 -0.00311 -3.03786 D11 -0.87924 -0.00000 0.00000 -0.00327 -0.00327 -0.88251 D12 1.13268 -0.00001 0.00000 -0.00319 -0.00319 1.12949 D13 0.16324 -0.00001 0.00000 -0.00218 -0.00218 0.16106 D14 2.31874 -0.00001 0.00000 -0.00234 -0.00234 2.31640 D15 -1.95252 -0.00001 0.00000 -0.00226 -0.00226 -1.95478 D16 3.07577 -0.00001 0.00000 -0.00266 -0.00266 3.07311 D17 -0.06969 -0.00001 0.00000 -0.00257 -0.00257 -0.07226 D18 2.67684 0.00000 0.00000 -0.00142 -0.00142 2.67542 D19 -0.46861 0.00000 0.00000 -0.00133 -0.00133 -0.46995 D20 3.13489 0.00000 0.00000 0.00011 0.00011 3.13500 D21 -0.00658 0.00000 0.00000 0.00008 0.00008 -0.00650 D22 -0.00309 0.00000 0.00000 0.00002 0.00002 -0.00306 D23 3.13863 0.00000 0.00000 -0.00001 -0.00001 3.13862 D24 -3.13658 -0.00000 0.00000 -0.00009 -0.00009 -3.13667 D25 0.00210 -0.00000 0.00000 -0.00028 -0.00028 0.00182 D26 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D27 3.14001 -0.00000 0.00000 -0.00020 -0.00020 3.13981 D28 0.00304 -0.00000 0.00000 -0.00008 -0.00008 0.00296 D29 -3.13961 0.00000 0.00000 0.00007 0.00007 -3.13954 D30 -3.13867 -0.00000 0.00000 -0.00005 -0.00005 -3.13873 D31 0.00186 0.00000 0.00000 0.00010 0.00010 0.00196 D32 3.13774 0.00000 0.00000 -0.00018 -0.00018 3.13757 D33 -0.00467 -0.00001 0.00000 -0.00024 -0.00024 -0.00491 D34 -0.00373 0.00000 0.00000 -0.00020 -0.00020 -0.00393 D35 3.13705 -0.00001 0.00000 -0.00027 -0.00027 3.13678 D36 -0.00104 0.00000 0.00000 0.00012 0.00012 -0.00092 D37 3.14073 0.00000 0.00000 0.00006 0.00006 3.14079 D38 -3.14153 -0.00000 0.00000 -0.00004 -0.00004 -3.14157 D39 0.00024 -0.00000 0.00000 -0.00010 -0.00010 0.00014 D40 -0.00078 -0.00000 0.00000 -0.00010 -0.00010 -0.00088 D41 -3.14106 0.00000 0.00000 0.00004 0.00004 -3.14102 D42 3.14064 -0.00000 0.00000 -0.00004 -0.00004 3.14059 D43 0.00035 0.00000 0.00000 0.00010 0.00010 0.00045 D44 0.00058 0.00000 0.00000 0.00004 0.00004 0.00062 D45 -3.13806 0.00000 0.00000 0.00024 0.00024 -3.13783 D46 3.14087 -0.00000 0.00000 -0.00010 -0.00010 3.14077 D47 0.00223 0.00000 0.00000 0.00010 0.00010 0.00232 D48 -3.13344 -0.00000 0.00000 0.00028 0.00028 -3.13317 D49 -1.00963 -0.00000 0.00000 0.00033 0.00033 -1.00929 D50 1.02055 -0.00000 0.00000 0.00033 0.00033 1.02088 D51 1.00880 -0.00000 0.00000 0.00042 0.00042 1.00922 D52 3.13261 -0.00000 0.00000 0.00048 0.00048 3.13309 D53 -1.12039 -0.00000 0.00000 0.00047 0.00047 -1.11992 D54 -1.04895 -0.00000 0.00000 0.00035 0.00035 -1.04860 D55 1.07486 -0.00000 0.00000 0.00041 0.00041 1.07528 D56 3.10504 -0.00000 0.00000 0.00040 0.00040 3.10545 D57 3.13935 -0.00001 0.00000 -0.00078 -0.00078 3.13856 D58 -1.05050 -0.00001 0.00000 -0.00073 -0.00073 -1.05123 D59 1.04198 -0.00001 0.00000 -0.00074 -0.00074 1.04124 D60 1.02457 -0.00001 0.00000 -0.00079 -0.00079 1.02377 D61 3.11790 -0.00001 0.00000 -0.00074 -0.00074 3.11716 D62 -1.07280 -0.00001 0.00000 -0.00075 -0.00075 -1.07355 D63 -1.02642 -0.00001 0.00000 -0.00081 -0.00081 -1.02723 D64 1.06691 -0.00001 0.00000 -0.00076 -0.00076 1.06616 D65 -3.12379 -0.00001 0.00000 -0.00076 -0.00076 -3.12455 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014662 0.001800 NO RMS Displacement 0.003112 0.001200 NO Predicted change in Energy=-1.302441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403303 -0.588694 -0.257156 2 8 0 0.757125 -1.260749 1.713637 3 6 0 1.499077 -0.618829 2.550653 4 6 0 1.648014 -1.067635 3.912711 5 6 0 2.464831 -0.364189 4.811329 6 6 0 3.148093 0.773669 4.435025 7 6 0 3.012546 1.227013 3.111342 8 6 0 2.222543 0.564721 2.197334 9 1 0 2.143026 0.939092 1.184662 10 1 0 3.543049 2.120891 2.795737 11 1 0 3.774974 1.307707 5.139393 12 1 0 2.537574 -0.753025 5.821480 13 6 0 0.945065 -2.261674 4.361187 14 8 0 0.997996 -2.739126 5.490531 15 1 0 0.323641 -2.745028 3.587823 16 6 0 -0.568322 -1.691509 -0.536119 17 6 0 -2.030924 -1.293209 -0.341232 18 6 0 -2.997286 -2.444448 -0.622508 19 1 0 -4.036708 -2.138400 -0.474130 20 1 0 -2.900019 -2.796618 -1.654060 21 1 0 -2.804316 -3.295634 0.037743 22 1 0 -2.165403 -0.943478 0.687371 23 1 0 -2.255194 -0.450260 -1.000672 24 1 0 -0.406476 -2.053523 -1.553824 25 1 0 -0.313962 -2.511461 0.143356 26 35 0 0.311386 0.669120 -2.450255 27 1 0 1.449025 -0.726707 -0.452901 28 1 0 0.087835 0.334283 0.188280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.112078 0.000000 3 C 3.014203 1.289632 0.000000 4 C 4.377954 2.380526 1.441808 0.000000 5 C 5.476298 3.649078 2.471473 1.403403 0.000000 6 C 5.604147 4.154700 2.865163 2.431758 1.379556 7 C 4.631600 3.637233 2.451957 2.787391 2.392044 8 C 3.265658 2.390346 1.431443 2.436635 2.784699 9 H 2.727564 2.653269 2.169728 3.422607 3.867145 10 H 5.149758 4.513070 3.426945 3.873691 3.376505 11 H 6.639822 5.238337 3.948774 3.416278 2.149265 12 H 6.444527 4.505791 3.434355 2.129247 1.084845 13 C 4.941808 2.836669 2.506772 1.456364 2.472400 14 O 6.165543 4.063071 3.659184 2.388707 2.872846 15 H 4.409080 2.429725 2.641609 2.161751 3.427836 16 C 1.496020 2.646463 3.866903 5.009337 6.289435 17 C 2.535522 3.463634 4.612884 5.628632 6.900998 18 C 3.891185 4.577590 5.798200 6.636464 7.980526 19 H 4.707692 5.342043 6.488707 7.259957 8.564689 20 H 4.211676 5.203363 6.463314 7.393439 8.746404 21 H 4.207530 4.430941 5.656783 6.308930 7.690540 22 H 2.759756 3.113688 4.123788 4.996036 6.227493 23 H 2.763980 4.135025 5.170578 6.305356 7.487683 24 H 2.117265 3.557915 4.747231 5.922491 7.184248 25 H 2.090912 2.275366 3.558686 4.487986 5.841441 26 Br 2.529867 4.610974 5.298916 6.729802 7.644322 27 H 1.072799 2.336197 3.005908 4.383423 5.373584 28 H 1.072296 2.306250 2.912187 4.274449 5.245050 6 7 8 9 10 6 C 0.000000 7 C 1.405713 0.000000 8 C 2.430547 1.377732 0.000000 9 H 3.406226 2.133321 1.082581 0.000000 10 H 2.158300 1.086304 2.126849 2.439728 0.000000 11 H 1.083656 2.168132 3.408486 4.294068 2.491541 12 H 2.150764 3.389838 3.869125 4.951667 4.292492 13 C 3.751278 4.243528 3.781894 4.665868 5.329824 14 O 4.251675 5.044721 4.822869 5.777619 6.112199 15 H 4.590916 4.820203 4.061248 4.760051 5.888052 16 C 6.678406 5.885945 4.511238 4.151211 6.522195 17 C 7.342127 6.611231 5.290388 4.973266 7.250229 18 C 8.584906 7.971157 6.652310 6.413815 8.677713 19 H 9.176126 8.594974 7.322691 7.100117 9.289042 20 H 9.295352 8.594015 7.236884 6.888119 9.246389 21 H 8.445501 7.983560 6.695931 6.612452 8.788305 22 H 6.725082 6.115375 4.879418 4.727994 6.813368 23 H 7.761463 6.889919 5.595316 5.103952 7.392101 24 H 7.516267 6.649465 5.276185 4.791138 7.207159 25 H 6.418436 5.818142 4.485040 4.362043 6.585616 26 Br 7.447477 6.207968 5.026282 4.079267 6.330223 27 H 5.387929 4.354934 3.047928 2.436830 4.800771 28 H 5.252911 4.230270 2.940472 2.362706 4.682873 11 12 13 14 15 11 H 0.000000 12 H 2.498603 0.000000 13 C 4.621089 2.635253 0.000000 14 O 4.920545 2.534645 1.227265 0.000000 15 H 5.544703 3.722741 1.103582 2.018685 0.000000 16 C 7.750545 7.137675 5.157426 6.314378 4.348839 17 C 8.397051 7.690383 5.648645 6.728633 4.805125 18 C 9.650994 8.661442 6.357104 7.308787 5.370828 19 H 10.218104 9.207342 6.943598 7.828556 5.989999 20 H 10.370729 9.467174 7.159193 8.138981 6.154022 21 H 9.513392 8.273588 5.815420 6.670846 4.763439 22 H 7.757345 6.965151 4.990949 6.025097 4.225345 23 H 8.783722 8.342904 6.501724 7.613007 5.742006 24 H 8.577968 8.046976 6.071025 7.215645 5.239063 25 H 7.501055 6.592757 4.408815 5.510476 3.510761 26 Br 8.367018 8.683318 7.442235 8.668545 6.936494 27 H 6.389259 6.368162 5.077947 6.291077 4.654843 28 H 6.249485 6.238301 4.988686 6.195813 4.592892 16 17 18 19 20 16 C 0.000000 17 C 1.528342 0.000000 18 C 2.544455 1.529158 0.000000 19 H 3.497607 2.180637 1.093653 0.000000 20 H 2.812094 2.176944 1.094342 1.765657 0.000000 21 H 2.811086 2.179785 1.094388 1.766350 1.766458 22 H 2.146426 1.094724 2.158872 2.505735 3.075076 23 H 2.145238 1.093490 2.161133 2.510151 2.519546 24 H 1.092232 2.165014 2.780732 3.788341 2.603843 25 H 1.094855 2.160306 2.791285 3.792004 3.162232 26 Br 3.163917 3.712833 4.897171 5.540141 4.791492 27 H 2.237734 3.527525 4.769600 5.664502 4.964020 28 H 2.249251 2.723647 4.230449 4.854359 4.703619 21 22 23 24 25 21 H 0.000000 22 H 2.522472 0.000000 23 H 3.078310 1.760914 0.000000 24 H 3.134575 3.057610 2.508822 0.000000 25 H 2.613034 2.486434 3.053806 1.760308 0.000000 26 Br 5.622900 4.310412 3.153035 2.954945 4.151382 27 H 4.993097 3.796221 3.754692 2.532854 2.578564 28 H 4.643651 2.637962 2.742061 2.996813 2.874320 26 27 28 26 Br 0.000000 27 H 2.689234 0.000000 28 H 2.669075 1.841101 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219681 -0.036594 -0.300745 2 8 0 -0.799928 0.579530 -0.350188 3 6 0 -1.782995 -0.220556 -0.112297 4 6 0 -3.142443 0.258238 -0.073967 5 6 0 -4.203852 -0.624569 0.178228 6 6 0 -3.993521 -1.969731 0.400660 7 6 0 -2.674052 -2.453520 0.369348 8 6 0 -1.604154 -1.621112 0.123261 9 1 0 -0.600835 -2.027204 0.102732 10 1 0 -2.488030 -3.509826 0.541597 11 1 0 -4.822308 -2.640300 0.594979 12 1 0 -5.203775 -0.204040 0.192312 13 6 0 -3.417913 1.670503 -0.298956 14 8 0 -4.529636 2.190341 -0.294413 15 1 0 -2.522279 2.288063 -0.484298 16 6 0 1.724709 1.353351 -0.526747 17 6 0 2.115751 2.087066 0.755664 18 6 0 2.616293 3.507733 0.492059 19 1 0 2.887280 4.014554 1.422531 20 1 0 3.502017 3.499875 -0.150603 21 1 0 1.851669 4.112676 -0.005010 22 1 0 1.246076 2.121105 1.419688 23 1 0 2.890225 1.509197 1.267502 24 1 0 2.573125 1.311791 -1.213357 25 1 0 0.922955 1.898320 -1.035574 26 35 0 3.406769 -1.290263 -0.088167 27 1 0 1.006618 -0.676980 -1.134656 28 1 0 1.011832 -0.401856 0.685765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834020 0.2101123 0.1643084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.3293958613 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.84D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.58D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000033 0.000064 -0.000264 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317487 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0017 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 -0.000011008 -0.000008319 0.000010372 2 8 -0.000008223 -0.000063550 0.000000160 3 6 0.000000857 0.000044909 0.000008779 4 6 -0.000001306 0.000005483 -0.000008370 5 6 0.000005791 -0.000004438 0.000000616 6 6 -0.000004899 -0.000000387 0.000000289 7 6 0.000003426 -0.000000965 -0.000001660 8 6 0.000005947 -0.000006316 -0.000001579 9 1 -0.000002154 0.000000093 0.000000524 10 1 -0.000002309 0.000000427 0.000001812 11 1 -0.000001939 0.000000798 0.000001289 12 1 -0.000000297 0.000000029 -0.000000093 13 6 0.000007698 -0.000006289 0.000000364 14 8 -0.000002992 -0.000001554 -0.000001438 15 1 -0.000002968 -0.000000483 0.000002510 16 6 0.000005927 -0.000014394 0.000002807 17 6 -0.000002615 0.000001311 0.000001212 18 6 0.000000734 0.000002158 -0.000003949 19 1 0.000000482 -0.000002548 0.000006384 20 1 -0.000002971 0.000004909 -0.000001805 21 1 0.000005142 -0.000003281 -0.000004751 22 1 -0.000005439 -0.000001312 -0.000001679 23 1 0.000003778 0.000000746 -0.000001812 24 1 0.000000807 -0.000003519 0.000001661 25 1 0.000002616 0.000005320 0.000001151 26 35 0.000001246 0.000001825 -0.000015288 27 1 0.000002740 0.000009376 -0.000000454 28 1 0.000001929 0.000039970 0.000002949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063550 RMS 0.000010574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029005 RMS 0.000005595 Search for a saddle point. Step number 35 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01800 0.00077 0.00155 0.00269 0.00368 Eigenvalues --- 0.00571 0.01067 0.01334 0.01598 0.01657 Eigenvalues --- 0.01991 0.02054 0.02141 0.02209 0.02213 Eigenvalues --- 0.02260 0.02608 0.03194 0.03303 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06781 Eigenvalues --- 0.06922 0.07902 0.08201 0.08268 0.11791 Eigenvalues --- 0.12048 0.12159 0.12878 0.15825 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16034 0.16104 0.20130 0.21902 0.21987 Eigenvalues --- 0.22007 0.22105 0.22450 0.22501 0.24450 Eigenvalues --- 0.24959 0.25255 0.29202 0.29285 0.31246 Eigenvalues --- 0.33450 0.34278 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34586 0.35200 0.35395 Eigenvalues --- 0.35522 0.35538 0.36480 0.37134 0.37632 Eigenvalues --- 0.37740 0.39063 0.42815 0.43999 0.47706 Eigenvalues --- 0.48895 0.70351 0.91827 Eigenvectors required to have negative eigenvalues: R1 R3 D14 R7 D15 1 0.63175 -0.40030 0.27219 0.26960 0.26315 D13 A8 D10 D12 D11 1 0.24687 0.13947 -0.13713 -0.12085 -0.11181 RFO step: Lambda0=9.428655773D-13 Lambda=-6.01419449D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079311 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99125 -0.00000 0.00000 -0.00024 -0.00024 3.99101 R2 2.82707 0.00000 0.00000 0.00002 0.00002 2.82709 R3 4.78076 0.00001 0.00000 0.00016 0.00016 4.78092 R4 2.02730 0.00000 0.00000 -0.00000 -0.00000 2.02729 R5 2.02635 0.00002 0.00000 0.00005 0.00005 2.02639 R6 2.43705 0.00002 0.00000 0.00003 0.00003 2.43708 R7 4.35818 0.00002 0.00000 0.00027 0.00027 4.35845 R8 2.72462 -0.00000 0.00000 -0.00001 -0.00001 2.72461 R9 2.70503 -0.00000 0.00000 -0.00001 -0.00001 2.70502 R10 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R11 2.75213 0.00001 0.00000 0.00002 0.00002 2.75215 R12 2.60698 -0.00000 0.00000 -0.00000 -0.00000 2.60698 R13 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R14 2.65641 0.00000 0.00000 -0.00000 -0.00000 2.65641 R15 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R16 2.60354 -0.00000 0.00000 -0.00000 -0.00000 2.60354 R17 2.05282 -0.00000 0.00000 -0.00000 -0.00000 2.05281 R18 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R19 2.31919 -0.00000 0.00000 -0.00000 -0.00000 2.31919 R20 2.08547 -0.00000 0.00000 -0.00000 -0.00000 2.08547 R21 2.88815 0.00000 0.00000 0.00001 0.00001 2.88815 R22 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R23 2.06898 -0.00000 0.00000 -0.00001 -0.00001 2.06896 R24 2.88969 -0.00000 0.00000 -0.00001 -0.00001 2.88968 R25 2.06873 -0.00000 0.00000 -0.00001 -0.00001 2.06872 R26 2.06640 0.00000 0.00000 0.00001 0.00001 2.06641 R27 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R28 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R29 2.06809 0.00000 0.00000 0.00000 0.00000 2.06810 A1 1.61905 -0.00001 0.00000 -0.00005 -0.00005 1.61900 A2 2.90948 0.00002 0.00000 0.00010 0.00010 2.90959 A3 1.53682 0.00000 0.00000 -0.00006 -0.00006 1.53676 A4 1.75307 -0.00000 0.00000 -0.00004 -0.00004 1.75303 A5 2.09928 -0.00000 0.00000 -0.00002 -0.00002 2.09926 A6 2.11870 0.00001 0.00000 0.00007 0.00007 2.11877 A7 1.51197 -0.00000 0.00000 -0.00004 -0.00004 1.51193 A8 1.49218 0.00000 0.00000 -0.00007 -0.00007 1.49211 A9 2.06383 -0.00001 0.00000 -0.00004 -0.00004 2.06379 A10 2.14553 -0.00003 0.00000 -0.00014 -0.00014 2.14540 A11 1.82552 -0.00003 0.00000 -0.00057 -0.00057 1.82496 A12 2.11487 -0.00000 0.00000 -0.00001 -0.00001 2.11486 A13 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.02455 0.00000 0.00000 0.00001 0.00001 2.02456 A15 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A16 2.09008 0.00000 0.00000 0.00001 0.00001 2.09009 A17 2.08829 -0.00000 0.00000 -0.00001 -0.00001 2.08828 A18 2.12590 -0.00000 0.00000 -0.00001 -0.00001 2.12589 A19 2.04384 0.00000 0.00000 0.00001 0.00001 2.04384 A20 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A21 2.06587 0.00000 0.00000 0.00001 0.00001 2.06588 A22 2.11260 -0.00000 0.00000 -0.00001 -0.00001 2.11259 A23 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A24 2.12347 -0.00000 0.00000 -0.00001 -0.00001 2.12346 A25 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A26 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A27 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A28 2.07110 -0.00000 0.00000 -0.00001 -0.00001 2.07109 A29 2.09031 0.00000 0.00000 0.00001 0.00001 2.09032 A30 2.19139 0.00000 0.00000 0.00001 0.00001 2.19140 A31 1.99884 0.00000 0.00000 0.00001 0.00001 1.99885 A32 2.09296 -0.00000 0.00000 -0.00002 -0.00002 2.09294 A33 1.98848 -0.00000 0.00000 -0.00004 -0.00004 1.98844 A34 1.89847 0.00000 0.00000 -0.00000 -0.00000 1.89846 A35 1.86028 -0.00000 0.00000 0.00002 0.00002 1.86031 A36 1.92516 0.00000 0.00000 -0.00001 -0.00001 1.92516 A37 1.91598 0.00000 0.00000 0.00003 0.00003 1.91601 A38 1.87089 -0.00000 0.00000 0.00000 0.00000 1.87090 A39 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A40 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A41 1.89681 0.00000 0.00000 0.00001 0.00001 1.89682 A42 1.91316 -0.00000 0.00000 0.00000 0.00000 1.91316 A43 1.91753 -0.00000 0.00000 -0.00002 -0.00002 1.91751 A44 1.87043 0.00000 0.00000 0.00001 0.00001 1.87044 A45 1.94441 0.00000 0.00000 0.00000 0.00000 1.94441 A46 1.93852 -0.00000 0.00000 -0.00001 -0.00001 1.93851 A47 1.94244 -0.00000 0.00000 -0.00000 -0.00000 1.94244 A48 1.87802 0.00000 0.00000 0.00001 0.00001 1.87804 A49 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A50 1.87834 0.00000 0.00000 0.00000 0.00000 1.87835 D1 -3.05739 -0.00001 0.00000 0.00131 0.00131 -3.05608 D2 -0.03236 0.00000 0.00000 0.00200 0.00200 -0.03036 D3 1.12740 -0.00001 0.00000 0.00133 0.00133 1.12873 D4 1.68572 0.00000 0.00000 -0.00019 -0.00019 1.68553 D5 -2.44212 0.00000 0.00000 -0.00023 -0.00023 -2.44235 D6 -0.43012 0.00000 0.00000 -0.00022 -0.00022 -0.43033 D7 -1.42867 -0.00000 0.00000 -0.00036 -0.00036 -1.42903 D8 0.72668 -0.00000 0.00000 -0.00040 -0.00040 0.72628 D9 2.73868 -0.00000 0.00000 -0.00039 -0.00039 2.73829 D10 -3.03786 0.00000 0.00000 -0.00029 -0.00029 -3.03815 D11 -0.88251 0.00000 0.00000 -0.00033 -0.00033 -0.88284 D12 1.12949 0.00000 0.00000 -0.00032 -0.00032 1.12917 D13 0.16106 0.00000 0.00000 -0.00045 -0.00045 0.16060 D14 2.31640 0.00000 0.00000 -0.00050 -0.00050 2.31591 D15 -1.95478 0.00000 0.00000 -0.00048 -0.00048 -1.95527 D16 3.07311 -0.00000 0.00000 -0.00104 -0.00104 3.07207 D17 -0.07226 -0.00001 0.00000 -0.00125 -0.00125 -0.07351 D18 2.67542 0.00000 0.00000 -0.00055 -0.00055 2.67488 D19 -0.46995 -0.00000 0.00000 -0.00075 -0.00075 -0.47070 D20 3.13500 -0.00000 0.00000 -0.00019 -0.00019 3.13481 D21 -0.00650 -0.00000 0.00000 -0.00018 -0.00018 -0.00668 D22 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D23 3.13862 0.00000 0.00000 0.00001 0.00001 3.13864 D24 -3.13667 0.00000 0.00000 0.00013 0.00013 -3.13653 D25 0.00182 0.00000 0.00000 0.00014 0.00014 0.00195 D26 0.00133 -0.00000 0.00000 -0.00006 -0.00006 0.00127 D27 3.13981 -0.00000 0.00000 -0.00006 -0.00006 3.13975 D28 0.00296 0.00000 0.00000 0.00010 0.00010 0.00306 D29 -3.13954 -0.00000 0.00000 -0.00001 -0.00001 -3.13955 D30 -3.13873 0.00000 0.00000 0.00009 0.00009 -3.13864 D31 0.00196 -0.00000 0.00000 -0.00002 -0.00002 0.00194 D32 3.13757 0.00000 0.00000 -0.00012 -0.00012 3.13744 D33 -0.00491 -0.00000 0.00000 -0.00016 -0.00016 -0.00507 D34 -0.00393 0.00000 0.00000 -0.00011 -0.00011 -0.00405 D35 3.13678 -0.00000 0.00000 -0.00015 -0.00015 3.13663 D36 -0.00092 -0.00000 0.00000 -0.00013 -0.00013 -0.00106 D37 3.14079 -0.00000 0.00000 -0.00010 -0.00010 3.14069 D38 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D39 0.00014 -0.00000 0.00000 0.00001 0.00001 0.00015 D40 -0.00088 0.00000 0.00000 0.00007 0.00007 -0.00081 D41 -3.14102 0.00000 0.00000 0.00004 0.00004 -3.14098 D42 3.14059 0.00000 0.00000 0.00004 0.00004 3.14063 D43 0.00045 -0.00000 0.00000 0.00001 0.00001 0.00046 D44 0.00062 0.00000 0.00000 0.00003 0.00003 0.00065 D45 -3.13783 -0.00000 0.00000 0.00002 0.00002 -3.13780 D46 3.14077 0.00000 0.00000 0.00006 0.00006 3.14083 D47 0.00232 0.00000 0.00000 0.00006 0.00006 0.00238 D48 -3.13317 -0.00000 0.00000 -0.00035 -0.00035 -3.13352 D49 -1.00929 -0.00000 0.00000 -0.00035 -0.00035 -1.00964 D50 1.02088 -0.00000 0.00000 -0.00033 -0.00033 1.02055 D51 1.00922 -0.00000 0.00000 -0.00031 -0.00031 1.00891 D52 3.13309 -0.00000 0.00000 -0.00031 -0.00031 3.13279 D53 -1.11992 -0.00000 0.00000 -0.00029 -0.00029 -1.12021 D54 -1.04860 -0.00000 0.00000 -0.00033 -0.00033 -1.04892 D55 1.07528 -0.00000 0.00000 -0.00033 -0.00033 1.07495 D56 3.10545 -0.00000 0.00000 -0.00031 -0.00031 3.10514 D57 3.13856 -0.00000 0.00000 -0.00034 -0.00034 3.13823 D58 -1.05123 -0.00000 0.00000 -0.00033 -0.00033 -1.05156 D59 1.04124 -0.00000 0.00000 -0.00033 -0.00033 1.04091 D60 1.02377 -0.00000 0.00000 -0.00034 -0.00034 1.02343 D61 3.11716 -0.00000 0.00000 -0.00033 -0.00033 3.11683 D62 -1.07355 -0.00000 0.00000 -0.00033 -0.00033 -1.07389 D63 -1.02723 -0.00000 0.00000 -0.00034 -0.00034 -1.02757 D64 1.06616 -0.00000 0.00000 -0.00033 -0.00033 1.06582 D65 -3.12455 -0.00000 0.00000 -0.00034 -0.00034 -3.12489 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-3.006892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403751 -0.589014 -0.257372 2 8 0 0.758166 -1.261662 1.712980 3 6 0 1.499446 -0.619258 2.550245 4 6 0 1.647887 -1.067737 3.912459 5 6 0 2.464146 -0.363912 4.811284 6 6 0 3.147216 0.774087 4.435058 7 6 0 3.012181 1.227092 3.111208 8 6 0 2.222788 0.564377 2.196980 9 1 0 2.143664 0.938470 1.184175 10 1 0 3.542573 2.121053 2.795659 11 1 0 3.773592 1.308472 5.139612 12 1 0 2.536534 -0.752506 5.821553 13 6 0 0.945028 -2.261856 4.360893 14 8 0 0.997671 -2.739122 5.490328 15 1 0 0.323932 -2.745447 3.587414 16 6 0 -0.568163 -1.691616 -0.536233 17 6 0 -2.030598 -1.293155 -0.340397 18 6 0 -2.997316 -2.443997 -0.622048 19 1 0 -4.036590 -2.137942 -0.472651 20 1 0 -2.900817 -2.795226 -1.653991 21 1 0 -2.803998 -3.295816 0.037285 22 1 0 -2.164537 -0.944125 0.688512 23 1 0 -2.255011 -0.449703 -0.999152 24 1 0 -0.406931 -2.053233 -1.554175 25 1 0 -0.313537 -2.511875 0.142763 26 35 0 0.311410 0.669108 -2.450376 27 1 0 1.449379 -0.727193 -0.453489 28 1 0 0.088627 0.334038 0.188212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.111954 0.000000 3 C 3.013997 1.289648 0.000000 4 C 4.377732 2.380530 1.441803 0.000000 5 C 5.476055 3.649084 2.471466 1.403401 0.000000 6 C 5.603887 4.154702 2.865148 2.431751 1.379555 7 C 4.631358 3.637241 2.451949 2.787390 2.392049 8 C 3.265433 2.390354 1.431437 2.436632 2.784701 9 H 2.727373 2.653266 2.169719 3.422601 3.867148 10 H 5.149531 4.513079 3.426937 3.873688 3.376507 11 H 6.639557 5.238339 3.948760 3.416270 2.149260 12 H 6.444286 4.505798 3.434350 2.129250 1.084845 13 C 4.941634 2.836680 2.506782 1.456373 2.472400 14 O 6.165367 4.063079 3.659192 2.388719 2.872851 15 H 4.408962 2.429749 2.641635 2.161763 3.427839 16 C 1.496032 2.646312 3.866692 5.009089 6.289169 17 C 2.535500 3.463315 4.612067 5.627508 6.899713 18 C 3.891170 4.577545 5.797758 6.635794 7.979689 19 H 4.707669 5.341772 6.487834 7.258637 8.563102 20 H 4.211660 5.203505 6.463185 7.393260 8.746079 21 H 4.207523 4.431112 5.656728 6.308771 7.690285 22 H 2.759874 3.113287 4.122665 4.994367 6.225642 23 H 2.763812 4.134509 5.169421 6.303848 7.485918 24 H 2.117272 3.557855 4.747296 5.922632 7.184425 25 H 2.090933 2.275338 3.558775 4.488132 5.841606 26 Br 2.529954 4.610964 5.298823 6.729671 7.644156 27 H 1.072797 2.336027 3.006090 4.383706 5.373971 28 H 1.072321 2.306395 2.911767 4.273908 5.244333 6 7 8 9 10 6 C 0.000000 7 C 1.405713 0.000000 8 C 2.430543 1.377732 0.000000 9 H 3.406227 2.133326 1.082581 0.000000 10 H 2.158299 1.086302 2.126850 2.439740 0.000000 11 H 1.083656 2.168132 3.408483 4.294072 2.491540 12 H 2.150764 3.389841 3.869127 4.951669 4.292493 13 C 3.751277 4.243536 3.781902 4.665871 5.329830 14 O 4.251679 5.044732 4.822879 5.777624 6.112207 15 H 4.590920 4.820220 4.061268 4.760066 5.888068 16 C 6.678134 5.885707 4.511028 4.151044 6.521971 17 C 7.340860 6.610207 5.289613 4.972819 7.249269 18 C 8.584036 7.970455 6.651821 6.413517 8.677013 19 H 9.174562 8.593757 7.321835 7.099642 9.287873 20 H 9.294903 8.593585 7.236590 6.887849 9.245889 21 H 8.445204 7.983335 6.695816 6.612405 8.788064 22 H 6.723361 6.114086 4.878492 4.727626 6.812231 23 H 7.759662 6.888396 5.594131 5.103164 7.390626 24 H 7.516423 6.649561 5.276217 4.791073 7.207240 25 H 6.418579 5.818242 4.485096 4.362025 6.585702 26 Br 7.447283 6.207796 5.026157 4.079175 6.330043 27 H 5.388357 4.355301 3.048164 2.436885 4.801138 28 H 5.252077 4.229494 2.939872 2.362299 4.682088 11 12 13 14 15 11 H 0.000000 12 H 2.498597 0.000000 13 C 4.621085 2.635253 0.000000 14 O 4.920545 2.534651 1.227264 0.000000 15 H 5.544703 3.722741 1.103581 2.018674 0.000000 16 C 7.750264 7.137403 5.157206 6.314154 4.348662 17 C 8.395689 7.688994 5.647554 6.727450 4.804234 18 C 9.650024 8.660522 6.356490 7.308089 5.370395 19 H 10.216370 9.205563 6.942263 7.827024 5.988935 20 H 10.370203 9.466850 7.159179 8.138958 6.154170 21 H 9.513039 8.273299 5.815313 6.670702 4.763431 22 H 7.755506 6.963110 4.989208 6.023206 4.223846 23 H 8.781780 8.341020 6.500326 7.611486 5.740904 24 H 8.578148 8.047189 6.071190 7.215841 5.239204 25 H 7.501212 6.592947 4.408982 5.510659 3.510918 26 Br 8.366804 8.683143 7.442137 8.668435 6.936443 27 H 6.389732 6.368572 5.078173 6.291332 4.654984 28 H 6.248588 6.237577 4.988322 6.195410 4.592730 16 17 18 19 20 16 C 0.000000 17 C 1.528346 0.000000 18 C 2.544450 1.529153 0.000000 19 H 3.497604 2.180632 1.093654 0.000000 20 H 2.812225 2.176931 1.094340 1.765664 0.000000 21 H 2.810932 2.179780 1.094390 1.766349 1.766459 22 H 2.146429 1.094721 2.158866 2.505609 3.075061 23 H 2.145250 1.093495 2.161118 2.510255 2.519397 24 H 1.092230 2.165010 2.780585 3.788310 2.603840 25 H 1.094849 2.160329 2.791454 3.792055 3.162693 26 Br 3.163954 3.713151 4.897128 5.540399 4.791058 27 H 2.237730 3.527513 4.769584 5.664489 4.964088 28 H 2.249326 2.723656 4.230490 4.854363 4.703486 21 22 23 24 25 21 H 0.000000 22 H 2.522589 0.000000 23 H 3.078303 1.760923 0.000000 24 H 3.134117 3.057604 2.508935 0.000000 25 H 2.613060 2.486339 3.053824 1.760304 0.000000 26 Br 5.622708 4.311085 3.153459 2.954713 4.151334 27 H 4.992986 3.796264 3.754631 2.532939 2.578465 28 H 4.643910 2.638324 2.741664 2.996757 2.874547 26 27 28 26 Br 0.000000 27 H 2.689272 0.000000 28 H 2.669091 1.841097 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219626 -0.036595 -0.301196 2 8 0 -0.799905 0.579276 -0.351641 3 6 0 -1.782843 -0.220755 -0.112942 4 6 0 -3.142271 0.258036 -0.074060 5 6 0 -4.203555 -0.624734 0.178780 6 6 0 -3.993091 -1.969833 0.401456 7 6 0 -2.673638 -2.453628 0.369568 8 6 0 -1.603871 -1.621262 0.122768 9 1 0 -0.600559 -2.027348 0.101783 10 1 0 -2.487523 -3.509892 0.541964 11 1 0 -4.821774 -2.640359 0.596368 12 1 0 -5.203475 -0.204214 0.193267 13 6 0 -3.417871 1.670266 -0.299175 14 8 0 -4.529605 2.190073 -0.294323 15 1 0 -2.522326 2.287841 -0.484894 16 6 0 1.724560 1.353461 -0.526803 17 6 0 2.114560 2.087155 0.755941 18 6 0 2.615491 3.507756 0.492747 19 1 0 2.885398 4.014684 1.423474 20 1 0 3.501971 3.499756 -0.148867 21 1 0 1.851487 4.112677 -0.005307 22 1 0 1.244311 2.121303 1.419202 23 1 0 2.888539 1.509222 1.268466 24 1 0 2.573486 1.312071 -1.212790 25 1 0 0.923088 1.898307 -1.036194 26 35 0 3.406924 -1.289972 -0.088033 27 1 0 1.007017 -0.676885 -1.135294 28 1 0 1.011523 -0.402142 0.685182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834081 0.2101262 0.1643227 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.3436846964 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.84D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.58D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000011 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317491 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0017 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 -0.000003016 -0.000015344 0.000029089 2 8 -0.000015198 -0.000044672 0.000002731 3 6 0.000015312 0.000029061 0.000001607 4 6 -0.000002318 0.000000994 -0.000006816 5 6 -0.000002629 0.000001943 0.000002223 6 6 0.000001202 -0.000001752 -0.000001449 7 6 -0.000001538 0.000001528 0.000002799 8 6 -0.000000963 -0.000003724 -0.000001065 9 1 -0.000000144 0.000000292 0.000001676 10 1 -0.000000729 0.000000128 0.000001076 11 1 -0.000000483 0.000000100 0.000000537 12 1 0.000000506 -0.000000840 -0.000000468 13 6 0.000004944 -0.000005754 -0.000000422 14 8 -0.000000849 0.000001071 -0.000002185 15 1 -0.000001866 -0.000000223 0.000000584 16 6 0.000002217 -0.000003079 -0.000001601 17 6 -0.000000666 -0.000000776 0.000000930 18 6 -0.000000773 0.000000550 -0.000003571 19 1 0.000000204 -0.000002793 0.000005032 20 1 -0.000002995 0.000003594 -0.000001848 21 1 0.000004297 -0.000002650 -0.000004205 22 1 -0.000004245 0.000000258 -0.000000743 23 1 0.000004930 -0.000000546 -0.000001113 24 1 0.000001628 -0.000002387 0.000001202 25 1 0.000000447 0.000003972 0.000002008 26 35 0.000000136 0.000006247 -0.000018690 27 1 0.000001949 0.000010958 -0.000006278 28 1 0.000000640 0.000023842 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044672 RMS 0.000008391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022630 RMS 0.000004315 Search for a saddle point. Step number 36 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01799 0.00071 0.00190 0.00268 0.00357 Eigenvalues --- 0.00535 0.01044 0.01334 0.01598 0.01657 Eigenvalues --- 0.01990 0.02054 0.02141 0.02211 0.02214 Eigenvalues --- 0.02261 0.02632 0.03182 0.03264 0.03563 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06782 Eigenvalues --- 0.06911 0.07889 0.08201 0.08268 0.11787 Eigenvalues --- 0.12048 0.12159 0.12873 0.15786 0.15989 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16029 0.16074 0.20120 0.21902 0.21986 Eigenvalues --- 0.22007 0.22105 0.22448 0.22500 0.24450 Eigenvalues --- 0.24959 0.25264 0.29202 0.29286 0.31246 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34586 0.35200 0.35395 Eigenvalues --- 0.35522 0.35538 0.36479 0.37132 0.37631 Eigenvalues --- 0.37740 0.39062 0.42815 0.43996 0.47706 Eigenvalues --- 0.48891 0.70350 0.91827 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 R7 1 0.63426 -0.40140 0.28508 0.27555 0.26312 D13 A8 D10 D12 D11 1 0.25894 0.13856 -0.12655 -0.10994 -0.10041 RFO step: Lambda0=4.808792302D-09 Lambda=-1.11457526D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172270 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99101 -0.00000 0.00000 -0.00002 -0.00002 3.99099 R2 2.82709 0.00000 0.00000 0.00004 0.00004 2.82713 R3 4.78092 0.00002 0.00000 0.00030 0.00030 4.78122 R4 2.02729 0.00000 0.00000 -0.00001 -0.00001 2.02728 R5 2.02639 0.00001 0.00000 0.00011 0.00011 2.02650 R6 2.43708 0.00002 0.00000 0.00006 0.00006 2.43714 R7 4.35845 0.00001 0.00000 0.00067 0.00066 4.35912 R8 2.72461 -0.00001 0.00000 -0.00005 -0.00005 2.72457 R9 2.70502 -0.00000 0.00000 -0.00001 -0.00001 2.70501 R10 2.65204 0.00000 0.00000 0.00001 0.00001 2.65205 R11 2.75215 0.00000 0.00000 0.00000 0.00000 2.75215 R12 2.60698 -0.00000 0.00000 -0.00000 -0.00000 2.60698 R13 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R14 2.65641 -0.00000 0.00000 -0.00000 -0.00000 2.65641 R15 2.04781 0.00000 0.00000 0.00000 0.00000 2.04782 R16 2.60354 0.00000 0.00000 0.00000 0.00000 2.60354 R17 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 R18 2.04578 -0.00000 0.00000 -0.00001 -0.00001 2.04577 R19 2.31919 -0.00000 0.00000 -0.00001 -0.00001 2.31918 R20 2.08547 0.00000 0.00000 0.00000 0.00000 2.08547 R21 2.88815 0.00000 0.00000 0.00001 0.00001 2.88817 R22 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R23 2.06896 -0.00000 0.00000 -0.00001 -0.00001 2.06895 R24 2.88968 0.00000 0.00000 0.00001 0.00001 2.88969 R25 2.06872 0.00000 0.00000 0.00000 0.00000 2.06873 R26 2.06641 -0.00000 0.00000 -0.00001 -0.00001 2.06640 R27 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R28 2.06800 -0.00000 0.00000 -0.00001 -0.00001 2.06800 R29 2.06810 0.00000 0.00000 0.00001 0.00001 2.06810 A1 1.61900 -0.00001 0.00000 -0.00000 -0.00000 1.61900 A2 2.90959 0.00001 0.00000 0.00014 0.00014 2.90973 A3 1.53676 0.00000 0.00000 -0.00013 -0.00013 1.53663 A4 1.75303 -0.00000 0.00000 -0.00009 -0.00009 1.75293 A5 2.09926 0.00000 0.00000 -0.00003 -0.00003 2.09923 A6 2.11877 0.00001 0.00000 0.00010 0.00010 2.11887 A7 1.51193 -0.00000 0.00000 -0.00015 -0.00015 1.51177 A8 1.49211 0.00000 0.00000 0.00002 0.00002 1.49213 A9 2.06379 -0.00001 0.00000 -0.00006 -0.00006 2.06373 A10 2.14540 -0.00002 0.00000 -0.00027 -0.00027 2.14512 A11 1.82496 -0.00002 0.00000 -0.00130 -0.00130 1.82365 A12 2.11486 -0.00001 0.00000 -0.00005 -0.00005 2.11481 A13 2.14376 0.00000 0.00000 0.00004 0.00004 2.14380 A14 2.02456 0.00000 0.00000 0.00001 0.00001 2.02457 A15 2.10481 -0.00000 0.00000 0.00000 0.00000 2.10481 A16 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A17 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A18 2.12589 -0.00000 0.00000 -0.00001 -0.00001 2.12588 A19 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 A20 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A21 2.06588 -0.00000 0.00000 0.00000 0.00000 2.06588 A22 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A23 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A24 2.12346 -0.00000 0.00000 -0.00001 -0.00001 2.12345 A25 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A26 2.07470 0.00000 0.00000 0.00001 0.00001 2.07471 A27 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A28 2.07109 0.00000 0.00000 -0.00001 -0.00001 2.07108 A29 2.09032 0.00000 0.00000 0.00001 0.00001 2.09033 A30 2.19140 -0.00000 0.00000 -0.00002 -0.00002 2.19138 A31 1.99885 0.00000 0.00000 0.00001 0.00001 1.99886 A32 2.09294 -0.00000 0.00000 0.00001 0.00001 2.09295 A33 1.98844 0.00000 0.00000 0.00001 0.00001 1.98845 A34 1.89846 -0.00000 0.00000 0.00001 0.00001 1.89847 A35 1.86031 -0.00000 0.00000 -0.00000 -0.00000 1.86030 A36 1.92516 0.00000 0.00000 0.00001 0.00001 1.92517 A37 1.91601 -0.00000 0.00000 -0.00002 -0.00002 1.91599 A38 1.87090 0.00000 0.00000 -0.00000 -0.00000 1.87090 A39 1.96613 0.00000 0.00000 0.00001 0.00001 1.96613 A40 1.89719 -0.00000 0.00000 0.00001 0.00001 1.89720 A41 1.89682 -0.00000 0.00000 -0.00003 -0.00003 1.89679 A42 1.91316 -0.00000 0.00000 0.00002 0.00002 1.91319 A43 1.91751 -0.00000 0.00000 -0.00002 -0.00002 1.91748 A44 1.87044 0.00000 0.00000 0.00002 0.00002 1.87046 A45 1.94441 0.00000 0.00000 0.00001 0.00001 1.94442 A46 1.93851 -0.00000 0.00000 -0.00001 -0.00001 1.93851 A47 1.94244 -0.00000 0.00000 0.00000 0.00000 1.94244 A48 1.87804 -0.00000 0.00000 0.00001 0.00001 1.87805 A49 1.87903 -0.00000 0.00000 -0.00002 -0.00002 1.87902 A50 1.87835 0.00000 0.00000 0.00000 0.00000 1.87835 D1 -3.05608 -0.00001 0.00000 0.00322 0.00322 -3.05286 D2 -0.03036 0.00000 0.00000 0.00484 0.00484 -0.02552 D3 1.12873 -0.00001 0.00000 0.00325 0.00325 1.13198 D4 1.68553 0.00000 0.00000 0.00052 0.00052 1.68605 D5 -2.44235 0.00000 0.00000 0.00055 0.00055 -2.44180 D6 -0.43033 0.00000 0.00000 0.00055 0.00055 -0.42978 D7 -1.42903 -0.00000 0.00000 0.00013 0.00013 -1.42890 D8 0.72628 -0.00000 0.00000 0.00015 0.00015 0.72643 D9 2.73829 -0.00000 0.00000 0.00016 0.00016 2.73845 D10 -3.03815 0.00000 0.00000 0.00037 0.00037 -3.03778 D11 -0.88284 0.00000 0.00000 0.00040 0.00040 -0.88244 D12 1.12917 0.00000 0.00000 0.00040 0.00040 1.12957 D13 0.16060 -0.00000 0.00000 0.00012 0.00012 0.16072 D14 2.31591 -0.00000 0.00000 0.00014 0.00014 2.31605 D15 -1.95527 -0.00000 0.00000 0.00014 0.00014 -1.95512 D16 3.07207 -0.00000 0.00000 -0.00342 -0.00342 3.06865 D17 -0.07351 -0.00000 0.00000 -0.00350 -0.00350 -0.07700 D18 2.67488 -0.00000 0.00000 -0.00223 -0.00222 2.67265 D19 -0.47070 -0.00000 0.00000 -0.00230 -0.00230 -0.47300 D20 3.13481 -0.00000 0.00000 -0.00023 -0.00023 3.13458 D21 -0.00668 -0.00000 0.00000 -0.00025 -0.00025 -0.00693 D22 -0.00306 0.00000 0.00000 -0.00015 -0.00015 -0.00322 D23 3.13864 0.00000 0.00000 -0.00018 -0.00018 3.13846 D24 -3.13653 0.00000 0.00000 0.00019 0.00019 -3.13635 D25 0.00195 0.00000 0.00000 0.00006 0.00006 0.00202 D26 0.00127 -0.00000 0.00000 0.00011 0.00011 0.00138 D27 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 D28 0.00306 -0.00000 0.00000 0.00005 0.00005 0.00310 D29 -3.13955 0.00000 0.00000 0.00012 0.00012 -3.13943 D30 -3.13864 -0.00000 0.00000 0.00007 0.00007 -3.13857 D31 0.00194 0.00000 0.00000 0.00014 0.00014 0.00208 D32 3.13744 0.00000 0.00000 -0.00026 -0.00026 3.13719 D33 -0.00507 -0.00000 0.00000 -0.00025 -0.00025 -0.00532 D34 -0.00405 0.00000 0.00000 -0.00028 -0.00028 -0.00432 D35 3.13663 -0.00000 0.00000 -0.00027 -0.00027 3.13636 D36 -0.00106 0.00000 0.00000 0.00011 0.00011 -0.00094 D37 3.14069 0.00000 0.00000 0.00005 0.00005 3.14074 D38 -3.14159 -0.00000 0.00000 0.00003 0.00003 -3.14156 D39 0.00015 -0.00000 0.00000 -0.00003 -0.00003 0.00012 D40 -0.00081 -0.00000 0.00000 -0.00015 -0.00015 -0.00096 D41 -3.14098 -0.00000 0.00000 -0.00002 -0.00002 -3.14100 D42 3.14063 -0.00000 0.00000 -0.00009 -0.00009 3.14054 D43 0.00046 0.00000 0.00000 0.00004 0.00004 0.00050 D44 0.00065 0.00000 0.00000 0.00004 0.00004 0.00069 D45 -3.13780 0.00000 0.00000 0.00016 0.00016 -3.13764 D46 3.14083 -0.00000 0.00000 -0.00009 -0.00009 3.14074 D47 0.00238 -0.00000 0.00000 0.00003 0.00003 0.00241 D48 -3.13352 -0.00000 0.00000 -0.00090 -0.00090 -3.13442 D49 -1.00964 -0.00000 0.00000 -0.00086 -0.00086 -1.01050 D50 1.02055 -0.00000 0.00000 -0.00085 -0.00085 1.01970 D51 1.00891 -0.00000 0.00000 -0.00092 -0.00092 1.00799 D52 3.13279 -0.00000 0.00000 -0.00088 -0.00088 3.13190 D53 -1.12021 -0.00000 0.00000 -0.00088 -0.00088 -1.12109 D54 -1.04892 -0.00000 0.00000 -0.00092 -0.00092 -1.04984 D55 1.07495 -0.00000 0.00000 -0.00087 -0.00087 1.07408 D56 3.10514 -0.00000 0.00000 -0.00087 -0.00087 3.10427 D57 3.13823 -0.00000 0.00000 -0.00110 -0.00110 3.13712 D58 -1.05156 -0.00000 0.00000 -0.00109 -0.00109 -1.05265 D59 1.04091 -0.00000 0.00000 -0.00109 -0.00109 1.03982 D60 1.02343 -0.00000 0.00000 -0.00114 -0.00114 1.02230 D61 3.11683 -0.00000 0.00000 -0.00112 -0.00112 3.11571 D62 -1.07389 -0.00000 0.00000 -0.00112 -0.00112 -1.07501 D63 -1.02757 -0.00000 0.00000 -0.00116 -0.00116 -1.02873 D64 1.06582 -0.00000 0.00000 -0.00114 -0.00114 1.06469 D65 -3.12489 -0.00000 0.00000 -0.00114 -0.00114 -3.12603 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005773 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-5.333107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404398 -0.589587 -0.257698 2 8 0 0.761220 -1.264064 1.711581 3 6 0 1.500945 -0.620490 2.549371 4 6 0 1.647867 -1.067905 3.912074 5 6 0 2.462625 -0.363026 4.811439 6 6 0 3.145562 0.775070 4.435277 7 6 0 3.011845 1.227162 3.110981 8 6 0 2.223984 0.563359 2.196220 9 1 0 2.145955 0.936662 1.183044 10 1 0 3.542145 2.121195 2.795489 11 1 0 3.770807 1.310253 5.140231 12 1 0 2.534009 -0.750916 5.822049 13 6 0 0.945007 -2.262039 4.360474 14 8 0 0.996654 -2.738590 5.490251 15 1 0 0.324928 -2.746353 3.586629 16 6 0 -0.568040 -1.691818 -0.536325 17 6 0 -2.030216 -1.293126 -0.338967 18 6 0 -2.997531 -2.443225 -0.621631 19 1 0 -4.036539 -2.137344 -0.470045 20 1 0 -2.902597 -2.792280 -1.654453 21 1 0 -2.803375 -3.296471 0.035614 22 1 0 -2.163366 -0.945477 0.690512 23 1 0 -2.254742 -0.448691 -0.996416 24 1 0 -0.407787 -2.052919 -1.554604 25 1 0 -0.313026 -2.512503 0.141997 26 35 0 0.310005 0.669901 -2.450012 27 1 0 1.449765 -0.727809 -0.455148 28 1 0 0.089990 0.333333 0.188802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.111942 0.000000 3 C 3.013803 1.289679 0.000000 4 C 4.377442 2.380501 1.441778 0.000000 5 C 5.475745 3.649078 2.471451 1.403405 0.000000 6 C 5.603595 4.154717 2.865134 2.431747 1.379553 7 C 4.631129 3.637284 2.451946 2.787386 2.392049 8 C 3.265255 2.390403 1.431432 2.436614 2.784692 9 H 2.727306 2.653306 2.169702 3.422570 3.867134 10 H 5.149344 4.513134 3.426938 3.873682 3.376504 11 H 6.639258 5.238355 3.948746 3.416268 2.149258 12 H 6.443958 4.505779 3.434334 2.129257 1.084844 13 C 4.941342 2.836612 2.506760 1.456375 2.472404 14 O 6.165055 4.063005 3.659158 2.388705 2.872831 15 H 4.408719 2.429679 2.641631 2.161774 3.427850 16 C 1.496055 2.646316 3.866518 5.008768 6.288815 17 C 2.535530 3.463771 4.611295 5.625865 6.897637 18 C 3.891213 4.578483 5.797750 6.635186 7.978645 19 H 4.707713 5.342341 6.487022 7.256661 8.560456 20 H 4.211769 5.204728 6.463745 7.393674 8.746122 21 H 4.207500 4.432368 5.657475 6.309278 7.690537 22 H 2.760285 3.114047 4.121669 4.991887 6.222627 23 H 2.763437 4.134503 5.167912 6.301354 7.482786 24 H 2.117298 3.557644 4.747391 5.922881 7.184811 25 H 2.090947 2.275127 3.558885 4.488367 5.841933 26 Br 2.530111 4.611147 5.298800 6.729486 7.643912 27 H 1.072793 2.335889 3.006871 4.384921 5.375490 28 H 1.072379 2.306747 2.910817 4.272376 5.242431 6 7 8 9 10 6 C 0.000000 7 C 1.405712 0.000000 8 C 2.430535 1.377733 0.000000 9 H 3.406221 2.133330 1.082575 0.000000 10 H 2.158294 1.086301 2.126858 2.439763 0.000000 11 H 1.083657 2.168129 3.408477 4.294071 2.491531 12 H 2.150760 3.389838 3.869117 4.951653 4.292485 13 C 3.751276 4.243533 3.781884 4.665836 5.329826 14 O 4.251657 5.044711 4.822846 5.777578 6.112183 15 H 4.590926 4.820226 4.061261 4.760038 5.888074 16 C 6.677814 5.885479 4.510878 4.151012 6.521784 17 C 7.338904 6.608810 5.288849 4.972813 7.248007 18 C 8.582967 7.969738 6.651620 6.413730 8.676290 19 H 9.172072 8.592052 7.320991 7.099679 9.286297 20 H 9.294678 8.593364 7.236700 6.887981 9.245482 21 H 8.445373 7.983603 6.696330 6.613008 8.788267 22 H 6.720734 6.112433 4.877764 4.728137 6.810893 23 H 7.756557 6.885938 5.592510 5.102488 7.388286 24 H 7.516813 6.649849 5.276344 4.791024 7.207531 25 H 6.418896 5.818482 4.485218 4.362008 6.585934 26 Br 7.447056 6.207666 5.026146 4.079335 6.329950 27 H 5.389863 4.356521 3.048980 2.436969 4.802241 28 H 5.250161 4.227918 2.938804 2.362099 4.680666 11 12 13 14 15 11 H 0.000000 12 H 2.498592 0.000000 13 C 4.621086 2.635265 0.000000 14 O 4.920525 2.534640 1.227259 0.000000 15 H 5.544711 3.722756 1.103583 2.018677 0.000000 16 C 7.749923 7.137011 5.156850 6.313765 4.348354 17 C 8.393513 7.686629 5.645839 6.725407 4.803007 18 C 9.648733 8.659264 6.355927 7.307247 5.370295 19 H 10.213509 9.202431 6.940120 7.824300 5.987477 20 H 10.369804 9.466887 7.159928 8.139647 6.155320 21 H 9.513091 8.273473 5.815912 6.671171 4.764306 22 H 7.752595 6.959588 4.986375 6.019841 4.221641 23 H 8.778359 8.337563 6.497915 7.608685 5.739186 24 H 8.578601 8.047632 6.071402 7.216134 5.239274 25 H 7.501567 6.593314 4.409187 5.510917 3.511005 26 Br 8.366540 8.682852 7.441923 8.668165 6.936285 27 H 6.391338 6.370190 5.079257 6.292561 4.655721 28 H 6.246554 6.235567 4.986968 6.193877 4.591828 16 17 18 19 20 16 C 0.000000 17 C 1.528353 0.000000 18 C 2.544468 1.529159 0.000000 19 H 3.497623 2.180646 1.093654 0.000000 20 H 2.812718 2.176928 1.094337 1.765670 0.000000 21 H 2.810471 2.179788 1.094393 1.766341 1.766460 22 H 2.146444 1.094722 2.158889 2.505238 3.075063 23 H 2.145230 1.093491 2.161103 2.510660 2.518956 24 H 1.092230 2.165025 2.780207 3.788302 2.603978 25 H 1.094841 2.160312 2.791861 3.792082 3.164077 26 Br 3.163997 3.713034 4.896359 5.540157 4.789617 27 H 2.237731 3.527513 4.769571 5.664498 4.964215 28 H 2.249455 2.723818 4.230705 4.854541 4.703470 21 22 23 24 25 21 H 0.000000 22 H 2.523029 0.000000 23 H 3.078301 1.760930 0.000000 24 H 3.132739 3.057619 2.509256 0.000000 25 H 2.612998 2.486000 3.053779 1.760299 0.000000 26 Br 5.621707 4.311602 3.153113 2.954782 4.151431 27 H 4.992802 3.796661 3.754232 2.532829 2.578595 28 H 4.644406 2.639069 2.741182 2.996906 2.874612 26 27 28 26 Br 0.000000 27 H 2.689262 0.000000 28 H 2.669275 1.841109 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219494 -0.036680 -0.302452 2 8 0 -0.800132 0.578599 -0.355765 3 6 0 -1.782816 -0.221213 -0.115128 4 6 0 -3.142057 0.257860 -0.074158 5 6 0 -4.203128 -0.624648 0.180502 6 6 0 -3.992583 -1.969746 0.403096 7 6 0 -2.673268 -2.453788 0.369372 8 6 0 -1.603732 -1.621681 0.120701 9 1 0 -0.600536 -2.027957 0.098177 10 1 0 -2.487100 -3.510054 0.541693 11 1 0 -4.821098 -2.640079 0.599381 12 1 0 -5.202948 -0.203943 0.196401 13 6 0 -3.417713 1.670120 -0.299022 14 8 0 -4.529356 2.190097 -0.292726 15 1 0 -2.522316 2.287535 -0.485993 16 6 0 1.724352 1.353568 -0.527193 17 6 0 2.112961 2.087005 0.756130 18 6 0 2.615028 3.507352 0.493703 19 1 0 2.882861 4.014489 1.424916 20 1 0 3.503045 3.498832 -0.145772 21 1 0 1.852440 4.112390 -0.006379 22 1 0 1.241823 2.121565 1.418204 23 1 0 2.885942 1.508636 1.269659 24 1 0 2.573934 1.312562 -1.212391 25 1 0 0.923249 1.898385 -1.037178 26 35 0 3.407110 -1.289466 -0.087222 27 1 0 1.008159 -0.676880 -1.136937 28 1 0 1.010378 -0.402621 0.683628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834624 0.2101405 0.1643433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.3617327854 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.84D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.60D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000007 0.000015 -0.000040 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317495 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0017 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 -0.000001373 -0.000019541 0.000044146 2 8 -0.000012047 -0.000003263 -0.000005789 3 6 0.000004262 0.000017197 -0.000002298 4 6 0.000000148 0.000005185 0.000003095 5 6 0.000004689 -0.000008109 -0.000001958 6 6 -0.000004300 0.000005343 -0.000000078 7 6 0.000005166 -0.000004504 0.000003410 8 6 -0.000006316 -0.000008894 -0.000004675 9 1 0.000000172 0.000003274 -0.000001052 10 1 -0.000002435 0.000001272 0.000000265 11 1 -0.000001872 0.000000563 0.000000585 12 1 -0.000001304 -0.000000342 0.000000464 13 6 0.000008822 -0.000010523 -0.000001452 14 8 -0.000004206 0.000000189 0.000001038 15 1 -0.000000959 0.000001205 0.000002193 16 6 0.000002022 0.000007651 -0.000001835 17 6 0.000001146 -0.000001111 -0.000001462 18 6 0.000001971 0.000000709 -0.000000276 19 1 0.000001130 -0.000000791 0.000001566 20 1 -0.000000238 0.000001731 -0.000000699 21 1 0.000002234 -0.000001660 -0.000001495 22 1 -0.000002456 0.000000090 -0.000000692 23 1 -0.000000149 0.000001056 -0.000001066 24 1 0.000001761 0.000002292 -0.000000248 25 1 0.000002451 -0.000000020 0.000000815 26 35 -0.000001437 0.000008939 -0.000015253 27 1 -0.000000576 0.000010381 -0.000008822 28 1 0.000003694 -0.000008320 -0.000008425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044146 RMS 0.000007096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017508 RMS 0.000003400 Search for a saddle point. Step number 37 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01802 0.00090 0.00210 0.00267 0.00309 Eigenvalues --- 0.00455 0.01023 0.01335 0.01598 0.01657 Eigenvalues --- 0.01989 0.02054 0.02141 0.02211 0.02214 Eigenvalues --- 0.02261 0.02654 0.03134 0.03233 0.03562 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06778 Eigenvalues --- 0.06901 0.07838 0.08201 0.08267 0.11785 Eigenvalues --- 0.12048 0.12159 0.12863 0.15685 0.15974 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16014 0.16048 0.20099 0.21902 0.21985 Eigenvalues --- 0.22007 0.22105 0.22445 0.22499 0.24448 Eigenvalues --- 0.24959 0.25276 0.29202 0.29286 0.31246 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34586 0.35200 0.35395 Eigenvalues --- 0.35521 0.35538 0.36454 0.37128 0.37625 Eigenvalues --- 0.37738 0.39063 0.42815 0.43994 0.47705 Eigenvalues --- 0.48888 0.70326 0.91827 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 0.63476 -0.40277 0.28887 0.27904 0.26259 R7 A8 D10 D12 A7 1 0.25814 0.13713 -0.12464 -0.10818 0.09899 RFO step: Lambda0=1.938784225D-08 Lambda=-2.73431390D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069831 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99099 -0.00001 0.00000 0.00043 0.00043 3.99142 R2 2.82713 -0.00001 0.00000 -0.00004 -0.00004 2.82710 R3 4.78122 0.00002 0.00000 -0.00027 -0.00027 4.78095 R4 2.02728 -0.00000 0.00000 0.00000 0.00000 2.02729 R5 2.02650 -0.00001 0.00000 -0.00003 -0.00003 2.02648 R6 2.43714 0.00000 0.00000 -0.00003 -0.00003 2.43711 R7 4.35912 -0.00000 0.00000 -0.00000 -0.00000 4.35911 R8 2.72457 0.00001 0.00000 0.00002 0.00002 2.72459 R9 2.70501 -0.00001 0.00000 0.00001 0.00001 2.70502 R10 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R11 2.75215 0.00001 0.00000 -0.00000 -0.00000 2.75215 R12 2.60698 0.00000 0.00000 -0.00000 -0.00000 2.60698 R13 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R14 2.65641 -0.00000 0.00000 0.00001 0.00001 2.65642 R15 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R16 2.60354 0.00000 0.00000 -0.00000 -0.00000 2.60353 R17 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 R18 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 R19 2.31918 0.00000 0.00000 0.00001 0.00001 2.31919 R20 2.08547 -0.00000 0.00000 -0.00000 -0.00000 2.08547 R21 2.88817 -0.00000 0.00000 -0.00000 -0.00000 2.88816 R22 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R23 2.06895 0.00000 0.00000 0.00001 0.00001 2.06896 R24 2.88969 -0.00000 0.00000 -0.00001 -0.00001 2.88968 R25 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 R26 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R27 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 R28 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R29 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A1 1.61900 0.00000 0.00000 -0.00002 -0.00002 1.61898 A2 2.90973 0.00000 0.00000 -0.00005 -0.00005 2.90968 A3 1.53663 0.00000 0.00000 -0.00002 -0.00002 1.53661 A4 1.75293 -0.00000 0.00000 0.00006 0.00006 1.75300 A5 2.09923 0.00000 0.00000 0.00002 0.00002 2.09925 A6 2.11887 -0.00000 0.00000 -0.00003 -0.00003 2.11885 A7 1.51177 -0.00000 0.00000 0.00005 0.00005 1.51183 A8 1.49213 -0.00000 0.00000 0.00012 0.00012 1.49225 A9 2.06373 -0.00000 0.00000 -0.00001 -0.00001 2.06372 A10 2.14512 -0.00001 0.00000 0.00002 0.00002 2.14514 A11 1.82365 -0.00001 0.00000 0.00044 0.00044 1.82410 A12 2.11481 0.00000 0.00000 0.00003 0.00003 2.11484 A13 2.14380 -0.00001 0.00000 -0.00002 -0.00002 2.14378 A14 2.02457 0.00000 0.00000 -0.00001 -0.00001 2.02456 A15 2.10481 -0.00000 0.00000 0.00000 0.00000 2.10481 A16 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A17 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A18 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A19 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A20 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A21 2.06588 0.00000 0.00000 -0.00000 -0.00000 2.06588 A22 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A23 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A24 2.12345 0.00000 0.00000 0.00001 0.00001 2.12346 A25 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A26 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 A27 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A28 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 A29 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A30 2.19138 0.00000 0.00000 0.00002 0.00002 2.19139 A31 1.99886 0.00000 0.00000 -0.00001 -0.00001 1.99885 A32 2.09295 -0.00000 0.00000 -0.00001 -0.00001 2.09294 A33 1.98845 -0.00000 0.00000 0.00000 0.00000 1.98845 A34 1.89847 -0.00000 0.00000 0.00000 0.00000 1.89847 A35 1.86030 -0.00000 0.00000 -0.00002 -0.00002 1.86028 A36 1.92517 0.00000 0.00000 0.00001 0.00001 1.92518 A37 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A38 1.87090 0.00000 0.00000 0.00000 0.00000 1.87090 A39 1.96613 -0.00000 0.00000 -0.00001 -0.00001 1.96612 A40 1.89720 0.00000 0.00000 0.00000 0.00000 1.89720 A41 1.89679 0.00000 0.00000 0.00002 0.00002 1.89681 A42 1.91319 -0.00000 0.00000 -0.00001 -0.00001 1.91318 A43 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A44 1.87046 -0.00000 0.00000 -0.00000 -0.00000 1.87045 A45 1.94442 -0.00000 0.00000 -0.00001 -0.00001 1.94442 A46 1.93851 -0.00000 0.00000 -0.00000 -0.00000 1.93851 A47 1.94244 0.00000 0.00000 -0.00000 -0.00000 1.94244 A48 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A49 1.87902 0.00000 0.00000 0.00000 0.00000 1.87902 A50 1.87835 0.00000 0.00000 0.00000 0.00000 1.87835 D1 -3.05286 -0.00000 0.00000 -0.00126 -0.00126 -3.05412 D2 -0.02552 -0.00000 0.00000 -0.00154 -0.00154 -0.02706 D3 1.13198 -0.00001 0.00000 -0.00128 -0.00128 1.13070 D4 1.68605 0.00000 0.00000 0.00003 0.00003 1.68608 D5 -2.44180 0.00000 0.00000 0.00005 0.00005 -2.44175 D6 -0.42978 0.00000 0.00000 0.00004 0.00004 -0.42974 D7 -1.42890 -0.00000 0.00000 0.00010 0.00010 -1.42880 D8 0.72643 -0.00000 0.00000 0.00012 0.00012 0.72655 D9 2.73845 -0.00000 0.00000 0.00011 0.00011 2.73856 D10 -3.03778 0.00001 0.00000 -0.00000 -0.00000 -3.03778 D11 -0.88244 0.00000 0.00000 0.00002 0.00002 -0.88243 D12 1.12957 0.00000 0.00000 0.00001 0.00001 1.12958 D13 0.16072 -0.00000 0.00000 0.00028 0.00028 0.16100 D14 2.31605 -0.00000 0.00000 0.00030 0.00030 2.31634 D15 -1.95512 -0.00000 0.00000 0.00029 0.00029 -1.95483 D16 3.06865 0.00000 0.00000 0.00108 0.00108 3.06973 D17 -0.07700 -0.00000 0.00000 0.00108 0.00108 -0.07592 D18 2.67265 0.00000 0.00000 0.00065 0.00065 2.67330 D19 -0.47300 0.00000 0.00000 0.00065 0.00065 -0.47235 D20 3.13458 -0.00000 0.00000 0.00005 0.00005 3.13463 D21 -0.00693 -0.00000 0.00000 0.00008 0.00008 -0.00685 D22 -0.00322 0.00000 0.00000 0.00005 0.00005 -0.00316 D23 3.13846 0.00000 0.00000 0.00008 0.00008 3.13854 D24 -3.13635 0.00000 0.00000 -0.00005 -0.00005 -3.13640 D25 0.00202 0.00000 0.00000 0.00002 0.00002 0.00204 D26 0.00138 -0.00000 0.00000 -0.00005 -0.00005 0.00133 D27 3.13975 -0.00000 0.00000 0.00002 0.00002 3.13977 D28 0.00310 0.00000 0.00000 0.00002 0.00002 0.00312 D29 -3.13943 -0.00000 0.00000 -0.00006 -0.00006 -3.13949 D30 -3.13857 0.00000 0.00000 -0.00001 -0.00001 -3.13858 D31 0.00208 -0.00000 0.00000 -0.00008 -0.00008 0.00200 D32 3.13719 0.00000 0.00000 0.00014 0.00014 3.13733 D33 -0.00532 -0.00000 0.00000 0.00011 0.00011 -0.00521 D34 -0.00432 0.00000 0.00000 0.00017 0.00017 -0.00416 D35 3.13636 -0.00000 0.00000 0.00013 0.00013 3.13649 D36 -0.00094 -0.00000 0.00000 -0.00009 -0.00009 -0.00104 D37 3.14074 -0.00000 0.00000 -0.00005 -0.00005 3.14068 D38 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D39 0.00012 0.00000 0.00000 0.00002 0.00002 0.00015 D40 -0.00096 0.00000 0.00000 0.00010 0.00010 -0.00087 D41 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D42 3.14054 0.00000 0.00000 0.00006 0.00006 3.14060 D43 0.00050 -0.00000 0.00000 -0.00002 -0.00002 0.00048 D44 0.00069 -0.00000 0.00000 -0.00002 -0.00002 0.00066 D45 -3.13764 -0.00000 0.00000 -0.00010 -0.00010 -3.13774 D46 3.14074 0.00000 0.00000 0.00006 0.00006 3.14080 D47 0.00241 0.00000 0.00000 -0.00001 -0.00001 0.00239 D48 -3.13442 -0.00000 0.00000 -0.00006 -0.00006 -3.13447 D49 -1.01050 -0.00000 0.00000 -0.00007 -0.00007 -1.01057 D50 1.01970 -0.00000 0.00000 -0.00006 -0.00006 1.01963 D51 1.00799 0.00000 0.00000 -0.00007 -0.00007 1.00792 D52 3.13190 0.00000 0.00000 -0.00008 -0.00008 3.13182 D53 -1.12109 0.00000 0.00000 -0.00008 -0.00008 -1.12116 D54 -1.04984 -0.00000 0.00000 -0.00008 -0.00008 -1.04992 D55 1.07408 -0.00000 0.00000 -0.00009 -0.00009 1.07398 D56 3.10427 -0.00000 0.00000 -0.00009 -0.00009 3.10419 D57 3.13712 -0.00000 0.00000 -0.00023 -0.00023 3.13689 D58 -1.05265 -0.00000 0.00000 -0.00023 -0.00023 -1.05288 D59 1.03982 -0.00000 0.00000 -0.00023 -0.00023 1.03959 D60 1.02230 -0.00000 0.00000 -0.00022 -0.00022 1.02207 D61 3.11571 -0.00000 0.00000 -0.00022 -0.00022 3.11549 D62 -1.07501 -0.00000 0.00000 -0.00022 -0.00022 -1.07523 D63 -1.02873 -0.00000 0.00000 -0.00022 -0.00022 -1.02894 D64 1.06469 -0.00000 0.00000 -0.00022 -0.00022 1.06447 D65 -3.12603 -0.00000 0.00000 -0.00021 -0.00021 -3.12625 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002459 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-3.978711D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403948 -0.589300 -0.257467 2 8 0 0.760103 -1.263290 1.712342 3 6 0 1.500460 -0.620100 2.549848 4 6 0 1.647971 -1.067770 3.912417 5 6 0 2.463377 -0.363241 4.811472 6 6 0 3.146400 0.774748 4.435140 7 6 0 3.012188 1.227029 3.110956 8 6 0 2.223684 0.563581 2.196496 9 1 0 2.145221 0.937081 1.183424 10 1 0 3.542558 2.120976 2.795330 11 1 0 3.772109 1.309688 5.139867 12 1 0 2.535136 -0.751277 5.821999 13 6 0 0.945059 -2.261805 4.360991 14 8 0 0.997046 -2.738478 5.490706 15 1 0 0.324555 -2.745907 3.587355 16 6 0 -0.568185 -1.691752 -0.536182 17 6 0 -2.030507 -1.293242 -0.339559 18 6 0 -2.997503 -2.443564 -0.622379 19 1 0 -4.036612 -2.137879 -0.471097 20 1 0 -2.902220 -2.792691 -1.655145 21 1 0 -2.803347 -3.296710 0.034996 22 1 0 -2.164167 -0.945384 0.689783 23 1 0 -2.254891 -0.448991 -0.997296 24 1 0 -0.407433 -2.053138 -1.554282 25 1 0 -0.313316 -2.512187 0.142504 26 35 0 0.310208 0.669715 -2.449916 27 1 0 1.449426 -0.727391 -0.454427 28 1 0 0.089227 0.333581 0.188861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.112169 0.000000 3 C 3.014018 1.289665 0.000000 4 C 4.377724 2.380518 1.441791 0.000000 5 C 5.475992 3.649086 2.471462 1.403405 0.000000 6 C 5.603769 4.154713 2.865143 2.431748 1.379552 7 C 4.631225 3.637265 2.451949 2.787388 2.392051 8 C 3.265350 2.390383 1.431437 2.436624 2.784699 9 H 2.727277 2.653289 2.169711 3.422585 3.867142 10 H 5.149372 4.513111 3.426941 3.873686 3.376506 11 H 6.639418 5.238351 3.948756 3.416270 2.149259 12 H 6.444231 4.505794 3.434346 2.129256 1.084844 13 C 4.941683 2.836650 2.506772 1.456374 2.472401 14 O 6.165405 4.063047 3.659179 2.388716 2.872844 15 H 4.409072 2.429717 2.641633 2.161768 3.427844 16 C 1.496036 2.646467 3.866692 5.009065 6.289094 17 C 2.535517 3.463914 4.611889 5.626841 6.898769 18 C 3.891186 4.578600 5.798251 6.636085 7.979705 19 H 4.707687 5.342359 6.487598 7.257742 8.561818 20 H 4.211791 5.204964 6.464187 7.394413 8.746942 21 H 4.207416 4.432434 5.657869 6.310056 7.691446 22 H 2.760307 3.114169 4.122516 4.993270 6.224256 23 H 2.763415 4.134661 5.168576 6.302421 7.484063 24 H 2.117284 3.557786 4.747372 5.922875 7.184715 25 H 2.090918 2.275162 3.558803 4.488344 5.841853 26 Br 2.529968 4.611215 5.298864 6.729617 7.644009 27 H 1.072793 2.336075 3.006624 4.384588 5.374978 28 H 1.072365 2.306744 2.911245 4.272978 5.243155 6 7 8 9 10 6 C 0.000000 7 C 1.405715 0.000000 8 C 2.430540 1.377730 0.000000 9 H 3.406225 2.133326 1.082577 0.000000 10 H 2.158297 1.086302 2.126854 2.439753 0.000000 11 H 1.083657 2.168131 3.408479 4.294070 2.491533 12 H 2.150761 3.389842 3.869124 4.951662 4.292488 13 C 3.751274 4.243534 3.781895 4.665854 5.329828 14 O 4.251670 5.044725 4.822868 5.777605 6.112198 15 H 4.590921 4.820223 4.061267 4.760053 5.888072 16 C 6.678009 5.885573 4.510941 4.150949 6.521815 17 C 7.339939 6.609584 5.289377 4.972980 7.248687 18 C 8.583914 7.970410 6.652051 6.413837 8.676875 19 H 9.173343 8.592980 7.321561 7.099851 9.287153 20 H 9.295375 8.593841 7.237030 6.888058 9.245865 21 H 8.446155 7.984122 6.696639 6.613033 8.788702 22 H 6.722252 6.113601 4.878565 4.728444 6.811945 23 H 7.757761 6.886865 5.593143 5.102718 7.389125 24 H 7.516638 6.649644 5.276205 4.790876 7.207273 25 H 6.418746 5.818284 4.485042 4.361808 6.585700 26 Br 7.447081 6.207624 5.026112 4.079206 6.329838 27 H 5.389250 4.355909 3.048521 2.436628 4.801595 28 H 5.250888 4.228545 2.939287 2.362304 4.681234 11 12 13 14 15 11 H 0.000000 12 H 2.498596 0.000000 13 C 4.621084 2.635258 0.000000 14 O 4.920539 2.534649 1.227263 0.000000 15 H 5.544707 3.722748 1.103582 2.018674 0.000000 16 C 7.750117 7.137335 5.157245 6.314187 4.348768 17 C 8.394624 7.687888 5.646883 6.726572 4.803874 18 C 9.649768 8.660482 6.356950 7.308434 5.371158 19 H 10.214928 9.203999 6.941288 7.825697 5.988365 20 H 10.370553 9.467835 7.160816 8.140663 6.156141 21 H 9.513950 8.274542 5.816856 6.672285 4.765124 22 H 7.754222 6.961377 4.987787 6.021405 4.222741 23 H 8.779662 8.338977 6.499017 7.609929 5.740069 24 H 8.578392 8.047551 6.071511 7.216239 5.239482 25 H 7.501404 6.593265 4.409289 5.511036 3.511196 26 Br 8.366548 8.682977 7.442130 8.668391 6.936520 27 H 6.390671 6.369683 5.079082 6.292355 4.655722 28 H 6.247309 6.236316 4.987500 6.194453 4.592209 16 17 18 19 20 16 C 0.000000 17 C 1.528351 0.000000 18 C 2.544453 1.529154 0.000000 19 H 3.497607 2.180636 1.093654 0.000000 20 H 2.812804 2.176924 1.094337 1.765670 0.000000 21 H 2.810354 2.179784 1.094393 1.766342 1.766462 22 H 2.146442 1.094722 2.158881 2.505143 3.075054 23 H 2.145241 1.093492 2.161101 2.510728 2.518874 24 H 1.092231 2.165031 2.780169 3.788326 2.604050 25 H 1.094846 2.160314 2.791884 3.792037 3.164277 26 Br 3.163934 3.712916 4.896259 5.540140 4.789531 27 H 2.237728 3.527508 4.769553 5.664483 4.964273 28 H 2.249411 2.723794 4.230668 4.854504 4.703476 21 22 23 24 25 21 H 0.000000 22 H 2.523101 0.000000 23 H 3.078301 1.760930 0.000000 24 H 3.132520 3.057624 2.509307 0.000000 25 H 2.612908 2.485968 3.053791 1.760304 0.000000 26 Br 5.621525 4.311471 3.152989 2.954843 4.151376 27 H 4.992696 3.796682 3.754222 2.532827 2.578582 28 H 4.644317 2.639026 2.741219 2.996939 2.874471 26 27 28 26 Br 0.000000 27 H 2.689181 0.000000 28 H 2.669262 1.841093 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219581 -0.036662 -0.301906 2 8 0 -0.800190 0.578998 -0.354312 3 6 0 -1.782951 -0.220914 -0.114401 4 6 0 -3.142265 0.258045 -0.074056 5 6 0 -4.203398 -0.624596 0.179888 6 6 0 -3.992860 -1.969713 0.402367 7 6 0 -2.673495 -2.453661 0.369156 8 6 0 -1.603893 -1.621429 0.121200 9 1 0 -0.600653 -2.027628 0.099147 10 1 0 -2.487333 -3.509944 0.541384 11 1 0 -4.821419 -2.640141 0.598146 12 1 0 -5.203254 -0.203961 0.195395 13 6 0 -3.417924 1.670317 -0.298835 14 8 0 -4.529597 2.190242 -0.292890 15 1 0 -2.522488 2.287812 -0.485349 16 6 0 1.724515 1.353466 -0.527097 17 6 0 2.113906 2.087023 0.755916 18 6 0 2.616110 3.507227 0.493005 19 1 0 2.884288 4.014539 1.424023 20 1 0 3.503940 3.498420 -0.146724 21 1 0 1.853466 4.112262 -0.006998 22 1 0 1.243104 2.121863 1.418416 23 1 0 2.887031 1.508593 1.269163 24 1 0 2.573719 1.312248 -1.212752 25 1 0 0.923201 1.898316 -1.036726 26 35 0 3.406924 -1.289761 -0.087402 27 1 0 1.007707 -0.676961 -1.136180 28 1 0 1.010702 -0.402327 0.684312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834665 0.2101263 0.1643295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.3488107582 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.84D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.59D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 -0.000011 0.000042 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317496 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0017 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 -0.000001067 -0.000007140 0.000022195 2 8 -0.000009126 -0.000007959 -0.000002080 3 6 0.000005492 0.000011116 -0.000002830 4 6 0.000002724 0.000002237 0.000001178 5 6 -0.000002817 -0.000002281 0.000000356 6 6 0.000000767 0.000001638 -0.000001866 7 6 0.000000394 0.000000143 0.000004869 8 6 -0.000005241 -0.000005679 -0.000002160 9 1 0.000000868 0.000001758 0.000000018 10 1 -0.000001353 0.000000571 0.000000428 11 1 -0.000000723 -0.000000044 0.000000560 12 1 0.000000038 -0.000000845 0.000000055 13 6 0.000003829 -0.000006122 -0.000000791 14 8 -0.000000923 0.000000251 -0.000000735 15 1 -0.000000509 0.000000287 0.000000777 16 6 0.000001864 0.000002796 -0.000000474 17 6 0.000000561 -0.000001260 -0.000000079 18 6 -0.000000104 -0.000000074 -0.000000857 19 1 0.000000238 -0.000001269 0.000000722 20 1 0.000000079 0.000000754 -0.000000646 21 1 0.000001611 -0.000000998 -0.000001310 22 1 -0.000001068 0.000000213 -0.000000490 23 1 0.000000380 0.000000095 -0.000000413 24 1 0.000001329 0.000001132 -0.000000069 25 1 0.000000844 0.000000851 -0.000000198 26 35 -0.000001632 0.000004746 -0.000008596 27 1 0.000000807 0.000006304 -0.000003548 28 1 0.000002736 -0.000001222 -0.000004017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022195 RMS 0.000003855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009661 RMS 0.000001848 Search for a saddle point. Step number 38 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01668 0.00057 0.00205 0.00231 0.00272 Eigenvalues --- 0.00402 0.01012 0.01333 0.01596 0.01658 Eigenvalues --- 0.01989 0.02054 0.02142 0.02212 0.02217 Eigenvalues --- 0.02262 0.02669 0.03077 0.03225 0.03562 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06777 Eigenvalues --- 0.06892 0.07779 0.08200 0.08266 0.11783 Eigenvalues --- 0.12048 0.12159 0.12863 0.15578 0.15962 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16045 0.20088 0.21902 0.21984 Eigenvalues --- 0.22007 0.22105 0.22440 0.22498 0.24447 Eigenvalues --- 0.24959 0.25281 0.29202 0.29286 0.31241 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34586 0.35200 0.35395 Eigenvalues --- 0.35520 0.35538 0.36447 0.37127 0.37622 Eigenvalues --- 0.37737 0.39063 0.42815 0.43993 0.47705 Eigenvalues --- 0.48886 0.70311 0.91826 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 R7 1 0.64352 -0.40144 0.28538 0.27474 0.26742 D13 A8 D10 D12 D11 1 0.25935 0.13673 -0.13173 -0.11634 -0.10569 RFO step: Lambda0=5.646888837D-09 Lambda=-1.02259305D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063857 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99142 -0.00000 0.00000 0.00039 0.00039 3.99181 R2 2.82710 -0.00000 0.00000 -0.00002 -0.00002 2.82708 R3 4.78095 0.00001 0.00000 -0.00020 -0.00020 4.78074 R4 2.02729 0.00000 0.00000 0.00000 0.00000 2.02729 R5 2.02648 -0.00001 0.00000 -0.00002 -0.00002 2.02646 R6 2.43711 0.00000 0.00000 -0.00002 -0.00002 2.43710 R7 4.35911 0.00000 0.00000 0.00010 0.00010 4.35921 R8 2.72459 0.00000 0.00000 0.00002 0.00002 2.72461 R9 2.70502 -0.00000 0.00000 0.00000 0.00000 2.70503 R10 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R11 2.75215 0.00000 0.00000 -0.00000 -0.00000 2.75215 R12 2.60698 0.00000 0.00000 0.00000 0.00000 2.60698 R13 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R14 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R15 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R16 2.60353 0.00000 0.00000 0.00000 0.00000 2.60353 R17 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 R18 2.04577 0.00000 0.00000 0.00000 0.00000 2.04578 R19 2.31919 -0.00000 0.00000 0.00000 0.00000 2.31919 R20 2.08547 -0.00000 0.00000 -0.00000 -0.00000 2.08547 R21 2.88816 0.00000 0.00000 0.00000 0.00000 2.88817 R22 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R23 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 R24 2.88968 -0.00000 0.00000 0.00000 0.00000 2.88968 R25 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 R26 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R27 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R28 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R29 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A1 1.61898 -0.00000 0.00000 -0.00004 -0.00004 1.61895 A2 2.90968 0.00001 0.00000 -0.00001 -0.00001 2.90967 A3 1.53661 0.00000 0.00000 -0.00003 -0.00003 1.53658 A4 1.75300 -0.00000 0.00000 0.00004 0.00004 1.75304 A5 2.09925 0.00000 0.00000 0.00002 0.00002 2.09927 A6 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A7 1.51183 -0.00000 0.00000 0.00005 0.00005 1.51188 A8 1.49225 0.00000 0.00000 0.00010 0.00010 1.49236 A9 2.06372 -0.00000 0.00000 -0.00003 -0.00003 2.06369 A10 2.14514 -0.00001 0.00000 -0.00002 -0.00002 2.14512 A11 1.82410 -0.00001 0.00000 0.00034 0.00034 1.82444 A12 2.11484 0.00000 0.00000 0.00001 0.00001 2.11485 A13 2.14378 -0.00000 0.00000 0.00000 0.00000 2.14379 A14 2.02456 0.00000 0.00000 -0.00001 -0.00001 2.02455 A15 2.10481 0.00000 0.00000 0.00001 0.00001 2.10482 A16 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A17 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A18 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A19 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A20 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A21 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06588 A22 2.11259 0.00000 0.00000 0.00000 0.00000 2.11260 A23 2.10471 0.00000 0.00000 0.00000 0.00000 2.10471 A24 2.12346 0.00000 0.00000 0.00001 0.00001 2.12346 A25 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A26 2.07471 -0.00000 0.00000 -0.00001 -0.00001 2.07470 A27 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A28 2.07108 0.00000 0.00000 0.00001 0.00001 2.07110 A29 2.09032 -0.00000 0.00000 -0.00001 -0.00001 2.09031 A30 2.19139 -0.00000 0.00000 0.00000 0.00000 2.19140 A31 1.99885 0.00000 0.00000 -0.00000 -0.00000 1.99885 A32 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A33 1.98845 0.00000 0.00000 0.00002 0.00002 1.98847 A34 1.89847 -0.00000 0.00000 0.00000 0.00000 1.89847 A35 1.86028 -0.00000 0.00000 -0.00002 -0.00002 1.86026 A36 1.92518 0.00000 0.00000 0.00001 0.00001 1.92519 A37 1.91599 0.00000 0.00000 -0.00001 -0.00001 1.91598 A38 1.87090 0.00000 0.00000 -0.00000 -0.00000 1.87090 A39 1.96612 0.00000 0.00000 0.00000 0.00000 1.96613 A40 1.89720 0.00000 0.00000 0.00000 0.00000 1.89721 A41 1.89681 -0.00000 0.00000 0.00000 0.00000 1.89681 A42 1.91318 -0.00000 0.00000 0.00001 0.00001 1.91319 A43 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A44 1.87045 -0.00000 0.00000 -0.00000 -0.00000 1.87045 A45 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A46 1.93851 -0.00000 0.00000 -0.00000 -0.00000 1.93851 A47 1.94244 -0.00000 0.00000 -0.00000 -0.00000 1.94244 A48 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A49 1.87902 -0.00000 0.00000 -0.00000 -0.00000 1.87902 A50 1.87835 0.00000 0.00000 -0.00000 -0.00000 1.87835 D1 -3.05412 -0.00000 0.00000 -0.00106 -0.00106 -3.05518 D2 -0.02706 -0.00000 0.00000 -0.00118 -0.00118 -0.02824 D3 1.13070 -0.00000 0.00000 -0.00108 -0.00108 1.12963 D4 1.68608 0.00000 0.00000 0.00013 0.00013 1.68621 D5 -2.44175 0.00000 0.00000 0.00015 0.00015 -2.44160 D6 -0.42974 0.00000 0.00000 0.00014 0.00014 -0.42960 D7 -1.42880 -0.00000 0.00000 0.00016 0.00016 -1.42864 D8 0.72655 -0.00000 0.00000 0.00018 0.00018 0.72674 D9 2.73856 -0.00000 0.00000 0.00017 0.00017 2.73873 D10 -3.03778 0.00000 0.00000 0.00007 0.00007 -3.03770 D11 -0.88243 0.00000 0.00000 0.00010 0.00010 -0.88233 D12 1.12958 0.00000 0.00000 0.00008 0.00008 1.12966 D13 0.16100 -0.00000 0.00000 0.00030 0.00030 0.16130 D14 2.31634 -0.00000 0.00000 0.00033 0.00033 2.31667 D15 -1.95483 -0.00000 0.00000 0.00032 0.00032 -1.95452 D16 3.06973 0.00000 0.00000 0.00088 0.00088 3.07062 D17 -0.07592 -0.00000 0.00000 0.00090 0.00090 -0.07502 D18 2.67330 0.00000 0.00000 0.00054 0.00054 2.67384 D19 -0.47235 0.00000 0.00000 0.00056 0.00056 -0.47180 D20 3.13463 -0.00000 0.00000 0.00007 0.00007 3.13470 D21 -0.00685 -0.00000 0.00000 0.00007 0.00007 -0.00678 D22 -0.00316 0.00000 0.00000 0.00005 0.00005 -0.00311 D23 3.13854 0.00000 0.00000 0.00005 0.00005 3.13859 D24 -3.13640 0.00000 0.00000 -0.00004 -0.00004 -3.13644 D25 0.00204 0.00000 0.00000 -0.00003 -0.00003 0.00201 D26 0.00133 -0.00000 0.00000 -0.00002 -0.00002 0.00131 D27 3.13977 -0.00000 0.00000 -0.00001 -0.00001 3.13976 D28 0.00312 -0.00000 0.00000 -0.00006 -0.00006 0.00306 D29 -3.13949 -0.00000 0.00000 -0.00002 -0.00002 -3.13950 D30 -3.13858 -0.00000 0.00000 -0.00006 -0.00006 -3.13864 D31 0.00200 -0.00000 0.00000 -0.00002 -0.00002 0.00198 D32 3.13733 0.00000 0.00000 0.00008 0.00008 3.13741 D33 -0.00521 -0.00000 0.00000 0.00006 0.00006 -0.00515 D34 -0.00416 0.00000 0.00000 0.00008 0.00008 -0.00408 D35 3.13649 -0.00000 0.00000 0.00006 0.00006 3.13655 D36 -0.00104 0.00000 0.00000 0.00004 0.00004 -0.00100 D37 3.14068 0.00000 0.00000 0.00004 0.00004 3.14072 D38 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D39 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D40 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D41 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D42 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D43 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D44 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D45 -3.13774 0.00000 0.00000 -0.00001 -0.00001 -3.13775 D46 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14079 D47 0.00239 0.00000 0.00000 -0.00002 -0.00002 0.00238 D48 -3.13447 -0.00000 0.00000 -0.00013 -0.00013 -3.13460 D49 -1.01057 -0.00000 0.00000 -0.00012 -0.00012 -1.01069 D50 1.01963 -0.00000 0.00000 -0.00012 -0.00012 1.01951 D51 1.00792 0.00000 0.00000 -0.00015 -0.00015 1.00777 D52 3.13182 0.00000 0.00000 -0.00014 -0.00014 3.13168 D53 -1.12116 0.00000 0.00000 -0.00014 -0.00014 -1.12130 D54 -1.04992 -0.00000 0.00000 -0.00014 -0.00014 -1.05006 D55 1.07398 -0.00000 0.00000 -0.00014 -0.00014 1.07385 D56 3.10419 -0.00000 0.00000 -0.00014 -0.00014 3.10405 D57 3.13689 -0.00000 0.00000 -0.00032 -0.00032 3.13657 D58 -1.05288 -0.00000 0.00000 -0.00032 -0.00032 -1.05320 D59 1.03959 -0.00000 0.00000 -0.00032 -0.00032 1.03927 D60 1.02207 -0.00000 0.00000 -0.00033 -0.00033 1.02174 D61 3.11549 -0.00000 0.00000 -0.00032 -0.00032 3.11516 D62 -1.07523 -0.00000 0.00000 -0.00033 -0.00033 -1.07556 D63 -1.02894 -0.00000 0.00000 -0.00032 -0.00032 -1.02927 D64 1.06447 -0.00000 0.00000 -0.00032 -0.00032 1.06415 D65 -3.12625 -0.00000 0.00000 -0.00032 -0.00032 -3.12657 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002270 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-2.289822D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403539 -0.589046 -0.257217 2 8 0 0.759166 -1.262671 1.713033 3 6 0 1.500066 -0.619779 2.550274 4 6 0 1.648089 -1.067642 3.912735 5 6 0 2.464024 -0.363386 4.811521 6 6 0 3.147163 0.774476 4.435014 7 6 0 3.012478 1.226931 3.110938 8 6 0 2.223422 0.563771 2.196744 9 1 0 2.144611 0.937419 1.183753 10 1 0 3.542925 2.120784 2.795175 11 1 0 3.773310 1.309190 5.139524 12 1 0 2.536134 -0.751554 5.821973 13 6 0 0.945141 -2.261593 4.361472 14 8 0 0.997467 -2.738373 5.491128 15 1 0 0.324250 -2.745513 3.588033 16 6 0 -0.568327 -1.691703 -0.535992 17 6 0 -2.030790 -1.293351 -0.340096 18 6 0 -2.997510 -2.443853 -0.623138 19 1 0 -4.036710 -2.138373 -0.472064 20 1 0 -2.901945 -2.792942 -1.655890 21 1 0 -2.803324 -3.296973 0.034262 22 1 0 -2.164958 -0.945314 0.689120 23 1 0 -2.254995 -0.449253 -0.998091 24 1 0 -0.407094 -2.053394 -1.553910 25 1 0 -0.313619 -2.511883 0.143064 26 35 0 0.310305 0.669527 -2.449817 27 1 0 1.449113 -0.727015 -0.453763 28 1 0 0.088561 0.333816 0.188952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.112374 0.000000 3 C 3.014187 1.289657 0.000000 4 C 4.377951 2.380527 1.441801 0.000000 5 C 5.476187 3.649093 2.471475 1.403404 0.000000 6 C 5.603900 4.154718 2.865157 2.431748 1.379553 7 C 4.631285 3.637262 2.451953 2.787383 2.392048 8 C 3.265407 2.390379 1.431440 2.436625 2.784702 9 H 2.727237 2.653298 2.169720 3.422593 3.867146 10 H 5.149371 4.513105 3.426943 3.873681 3.376504 11 H 6.639538 5.238356 3.948769 3.416271 2.149262 12 H 6.444448 4.505801 3.434358 2.129255 1.084845 13 C 4.941967 2.836664 2.506777 1.456373 2.472396 14 O 6.165697 4.063063 3.659189 2.388718 2.872841 15 H 4.409374 2.429732 2.641634 2.161766 3.427840 16 C 1.496025 2.646586 3.866822 5.009304 6.289314 17 C 2.535523 3.464121 4.612471 5.627759 6.899808 18 C 3.891188 4.578810 5.798791 6.636994 7.980740 19 H 4.707695 5.342465 6.488185 7.258778 8.563083 20 H 4.211848 5.205295 6.464685 7.395204 8.747786 21 H 4.207351 4.432606 5.658344 6.310907 7.692405 22 H 2.760372 3.114420 4.123380 4.994595 6.225777 23 H 2.763374 4.134853 5.169183 6.303386 7.485192 24 H 2.117275 3.557853 4.747298 5.922811 7.184577 25 H 2.090895 2.275126 3.558675 4.488267 5.841731 26 Br 2.529860 4.611310 5.298939 6.729746 7.644111 27 H 1.072796 2.336227 3.006382 4.384281 5.374521 28 H 1.072357 2.306795 2.911620 4.273496 5.243763 6 7 8 9 10 6 C 0.000000 7 C 1.405715 0.000000 8 C 2.430545 1.377731 0.000000 9 H 3.406224 2.133320 1.082578 0.000000 10 H 2.158297 1.086302 2.126852 2.439737 0.000000 11 H 1.083657 2.168131 3.408483 4.294065 2.491533 12 H 2.150762 3.389840 3.869128 4.951667 4.292489 13 C 3.751270 4.243527 3.781896 4.665866 5.329822 14 O 4.251667 5.044721 4.822871 5.777617 6.112195 15 H 4.590920 4.820219 4.061269 4.760070 5.888068 16 C 6.678159 5.885635 4.510973 4.150884 6.521819 17 C 7.340899 6.610297 5.289876 4.973171 7.249314 18 C 8.584845 7.971069 6.652494 6.413990 8.677446 19 H 9.174538 8.593849 7.322116 7.100068 9.287957 20 H 9.296090 8.594325 7.237382 6.888170 9.246244 21 H 8.446989 7.984686 6.697003 6.613129 8.789176 22 H 6.723691 6.114711 4.879359 4.728819 6.812955 23 H 7.758831 6.887669 5.593694 5.102924 7.389847 24 H 7.516436 6.649422 5.276037 4.790716 7.207007 25 H 6.418567 5.818069 4.484844 4.361606 6.585456 26 Br 7.447126 6.207611 5.026105 4.079127 6.329765 27 H 5.388691 4.355354 3.048093 2.436292 4.801001 28 H 5.251502 4.229060 2.939684 2.362479 4.681697 11 12 13 14 15 11 H 0.000000 12 H 2.498601 0.000000 13 C 4.621082 2.635250 0.000000 14 O 4.920538 2.534641 1.227265 0.000000 15 H 5.544705 3.722740 1.103582 2.018673 0.000000 16 C 7.750268 7.137596 5.157569 6.314539 4.349114 17 C 8.395656 7.689046 5.647867 6.727674 4.804704 18 C 9.650783 8.661671 6.357991 7.309639 5.372062 19 H 10.216263 9.205457 6.942413 7.827042 5.989238 20 H 10.371314 9.468811 7.161776 8.141759 6.157053 21 H 9.514860 8.275661 5.817882 6.673487 4.766037 22 H 7.755766 6.963044 4.989135 6.022895 4.223809 23 H 8.780826 8.340238 6.500027 7.611079 5.740892 24 H 8.578158 8.047423 6.071542 7.216269 5.239605 25 H 7.501213 6.593167 4.409318 5.511082 3.511306 26 Br 8.366580 8.683104 7.442321 8.668597 6.936737 27 H 6.390061 6.369229 5.078917 6.292159 4.655724 28 H 6.247951 6.236951 4.987965 6.194959 4.592555 16 17 18 19 20 16 C 0.000000 17 C 1.528352 0.000000 18 C 2.544456 1.529155 0.000000 19 H 3.497612 2.180640 1.093654 0.000000 20 H 2.812947 2.176923 1.094336 1.765672 0.000000 21 H 2.810213 2.179783 1.094394 1.766341 1.766461 22 H 2.146446 1.094722 2.158885 2.505034 3.075053 23 H 2.145243 1.093492 2.161098 2.510844 2.518754 24 H 1.092232 2.165040 2.780116 3.788367 2.604153 25 H 1.094846 2.160311 2.791946 3.792005 3.164595 26 Br 3.163878 3.712754 4.896073 5.540068 4.789318 27 H 2.237732 3.527518 4.769557 5.664497 4.964359 28 H 2.249394 2.723823 4.230693 4.854536 4.703528 21 22 23 24 25 21 H 0.000000 22 H 2.523223 0.000000 23 H 3.078299 1.760927 0.000000 24 H 3.132203 3.057631 2.509370 0.000000 25 H 2.612822 2.485915 3.053787 1.760304 0.000000 26 Br 5.621251 4.311330 3.152768 2.954930 4.151347 27 H 4.992602 3.796754 3.754179 2.532806 2.578600 28 H 4.644303 2.639069 2.741263 2.997000 2.874344 26 27 28 26 Br 0.000000 27 H 2.689135 0.000000 28 H 2.669265 1.841072 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219619 -0.036666 -0.301416 2 8 0 -0.800271 0.579369 -0.353097 3 6 0 -1.783092 -0.220638 -0.113791 4 6 0 -3.142462 0.258231 -0.073955 5 6 0 -4.203652 -0.624505 0.179410 6 6 0 -3.993139 -1.969656 0.401719 7 6 0 -2.673732 -2.453522 0.368978 8 6 0 -1.604066 -1.621191 0.121627 9 1 0 -0.600801 -2.027346 0.099937 10 1 0 -2.487585 -3.509827 0.541085 11 1 0 -4.821743 -2.640167 0.597019 12 1 0 -5.203537 -0.203926 0.194566 13 6 0 -3.418112 1.670516 -0.298651 14 8 0 -4.529813 2.190390 -0.293031 15 1 0 -2.522641 2.288083 -0.484753 16 6 0 1.724629 1.353360 -0.526997 17 6 0 2.114809 2.086997 0.755733 18 6 0 2.617240 3.507042 0.492390 19 1 0 2.885679 4.014532 1.423236 20 1 0 3.504952 3.497910 -0.147496 21 1 0 1.854621 4.112100 -0.007625 22 1 0 1.244334 2.122137 1.418646 23 1 0 2.888038 1.508450 1.268690 24 1 0 2.573450 1.311963 -1.213117 25 1 0 0.923106 1.898265 -1.036240 26 35 0 3.406752 -1.290025 -0.087561 27 1 0 1.007270 -0.677049 -1.135507 28 1 0 1.010949 -0.402117 0.684917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834798 0.2101115 0.1643166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.3366540673 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.84D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.59D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 0.000042 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317497 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0017 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 -0.000000987 0.000000547 0.000004007 2 8 -0.000002452 -0.000005572 -0.000000718 3 6 0.000002202 0.000005312 -0.000000806 4 6 0.000000728 0.000001845 0.000000651 5 6 0.000000330 -0.000003405 -0.000000436 6 6 -0.000001310 0.000002435 -0.000000667 7 6 0.000001779 -0.000000778 0.000002370 8 6 -0.000002608 -0.000002416 -0.000000541 9 1 -0.000000397 0.000001459 0.000000594 10 1 -0.000001402 0.000000763 0.000000683 11 1 -0.000001162 0.000000209 0.000000809 12 1 -0.000000116 -0.000000556 0.000000050 13 6 0.000001087 -0.000002748 -0.000000073 14 8 0.000000288 -0.000000796 -0.000000879 15 1 0.000000137 -0.000000239 -0.000000070 16 6 0.000000807 -0.000000808 -0.000000220 17 6 0.000000039 0.000000027 -0.000000640 18 6 0.000000784 -0.000000307 -0.000000243 19 1 0.000000609 -0.000000700 -0.000000320 20 1 0.000000782 0.000000022 -0.000000465 21 1 0.000000736 -0.000000764 -0.000000562 22 1 -0.000000063 -0.000000635 -0.000000076 23 1 -0.000000396 0.000000141 0.000000110 24 1 0.000000712 0.000000831 -0.000000415 25 1 0.000000321 0.000000613 -0.000000676 26 35 -0.000001295 0.000000949 -0.000001757 27 1 0.000000317 0.000002158 -0.000000046 28 1 0.000000531 0.000002411 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005572 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003741 RMS 0.000000751 Search for a saddle point. Step number 39 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01618 0.00067 0.00171 0.00234 0.00273 Eigenvalues --- 0.00400 0.01013 0.01334 0.01596 0.01658 Eigenvalues --- 0.01989 0.02054 0.02142 0.02212 0.02218 Eigenvalues --- 0.02262 0.02685 0.03049 0.03224 0.03562 Eigenvalues --- 0.04464 0.04830 0.05441 0.05498 0.06777 Eigenvalues --- 0.06886 0.07765 0.08200 0.08266 0.11781 Eigenvalues --- 0.12048 0.12159 0.12868 0.15539 0.15955 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16044 0.20083 0.21902 0.21983 Eigenvalues --- 0.22007 0.22105 0.22437 0.22498 0.24447 Eigenvalues --- 0.24959 0.25294 0.29202 0.29286 0.31241 Eigenvalues --- 0.33450 0.34277 0.34331 0.34347 0.34354 Eigenvalues --- 0.34436 0.34570 0.34586 0.35200 0.35395 Eigenvalues --- 0.35520 0.35538 0.36442 0.37125 0.37620 Eigenvalues --- 0.37736 0.39061 0.42814 0.43990 0.47705 Eigenvalues --- 0.48882 0.70306 0.91826 Eigenvectors required to have negative eigenvalues: R1 R3 D14 R7 D15 1 0.64337 -0.40462 0.27438 0.26754 0.26374 D13 D10 A8 D12 D11 1 0.24963 -0.14510 0.13748 -0.13099 -0.12034 RFO step: Lambda0=1.761500616D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99181 -0.00000 0.00000 0.00006 0.00006 3.99187 R2 2.82708 -0.00000 0.00000 -0.00000 -0.00000 2.82707 R3 4.78074 0.00000 0.00000 -0.00001 -0.00001 4.78073 R4 2.02729 0.00000 0.00000 0.00000 0.00000 2.02729 R5 2.02646 0.00000 0.00000 0.00000 0.00000 2.02647 R6 2.43710 0.00000 0.00000 0.00000 0.00000 2.43710 R7 4.35921 0.00000 0.00000 0.00005 0.00005 4.35926 R8 2.72461 0.00000 0.00000 0.00000 0.00000 2.72461 R9 2.70503 -0.00000 0.00000 -0.00000 -0.00000 2.70503 R10 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R11 2.75215 0.00000 0.00000 0.00000 0.00000 2.75215 R12 2.60698 0.00000 0.00000 0.00000 0.00000 2.60698 R13 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R14 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65641 R15 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R16 2.60353 0.00000 0.00000 0.00000 0.00000 2.60354 R17 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 R18 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R19 2.31919 -0.00000 0.00000 0.00000 0.00000 2.31919 R20 2.08547 -0.00000 0.00000 -0.00000 -0.00000 2.08547 R21 2.88817 -0.00000 0.00000 -0.00000 -0.00000 2.88817 R22 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R23 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 R24 2.88968 -0.00000 0.00000 -0.00000 -0.00000 2.88968 R25 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 R26 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R27 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 R28 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R29 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A1 1.61895 -0.00000 0.00000 -0.00001 -0.00001 1.61894 A2 2.90967 0.00000 0.00000 0.00001 0.00001 2.90968 A3 1.53658 0.00000 0.00000 -0.00001 -0.00001 1.53657 A4 1.75304 -0.00000 0.00000 -0.00001 -0.00001 1.75303 A5 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A6 2.11885 0.00000 0.00000 0.00001 0.00001 2.11885 A7 1.51188 0.00000 0.00000 0.00000 0.00000 1.51188 A8 1.49236 0.00000 0.00000 0.00002 0.00002 1.49237 A9 2.06369 -0.00000 0.00000 -0.00001 -0.00001 2.06368 A10 2.14512 -0.00000 0.00000 -0.00001 -0.00001 2.14511 A11 1.82444 -0.00000 0.00000 0.00003 0.00003 1.82447 A12 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A13 2.14379 0.00000 0.00000 0.00000 0.00000 2.14379 A14 2.02455 0.00000 0.00000 -0.00000 -0.00000 2.02454 A15 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A16 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A17 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A18 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A19 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A20 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A21 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06588 A22 2.11260 -0.00000 0.00000 -0.00000 -0.00000 2.11260 A23 2.10471 0.00000 0.00000 0.00000 0.00000 2.10471 A24 2.12346 0.00000 0.00000 0.00000 0.00000 2.12347 A25 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A26 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A27 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A28 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 A29 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A30 2.19140 0.00000 0.00000 0.00000 0.00000 2.19140 A31 1.99885 0.00000 0.00000 0.00000 0.00000 1.99885 A32 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A33 1.98847 -0.00000 0.00000 0.00000 0.00000 1.98847 A34 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A35 1.86026 0.00000 0.00000 -0.00000 -0.00000 1.86026 A36 1.92519 0.00000 0.00000 0.00000 0.00000 1.92519 A37 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A38 1.87090 -0.00000 0.00000 -0.00000 -0.00000 1.87090 A39 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A40 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A41 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A42 1.91319 0.00000 0.00000 -0.00000 -0.00000 1.91318 A43 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A44 1.87045 -0.00000 0.00000 -0.00000 -0.00000 1.87045 A45 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A46 1.93851 -0.00000 0.00000 -0.00000 -0.00000 1.93850 A47 1.94244 0.00000 0.00000 0.00000 0.00000 1.94244 A48 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A49 1.87902 0.00000 0.00000 0.00000 0.00000 1.87902 A50 1.87835 0.00000 0.00000 0.00000 0.00000 1.87835 D1 -3.05518 -0.00000 0.00000 -0.00013 -0.00013 -3.05531 D2 -0.02824 0.00000 0.00000 -0.00008 -0.00008 -0.02832 D3 1.12963 -0.00000 0.00000 -0.00013 -0.00013 1.12949 D4 1.68621 0.00000 0.00000 0.00009 0.00009 1.68631 D5 -2.44160 0.00000 0.00000 0.00010 0.00010 -2.44150 D6 -0.42960 0.00000 0.00000 0.00009 0.00009 -0.42951 D7 -1.42864 -0.00000 0.00000 0.00008 0.00008 -1.42856 D8 0.72674 -0.00000 0.00000 0.00008 0.00008 0.72682 D9 2.73873 -0.00000 0.00000 0.00008 0.00008 2.73881 D10 -3.03770 0.00000 0.00000 0.00008 0.00008 -3.03763 D11 -0.88233 0.00000 0.00000 0.00008 0.00008 -0.88225 D12 1.12966 0.00000 0.00000 0.00008 0.00008 1.12974 D13 0.16130 0.00000 0.00000 0.00010 0.00010 0.16140 D14 2.31667 -0.00000 0.00000 0.00010 0.00010 2.31677 D15 -1.95452 -0.00000 0.00000 0.00010 0.00010 -1.95442 D16 3.07062 -0.00000 0.00000 0.00010 0.00010 3.07072 D17 -0.07502 -0.00000 0.00000 0.00009 0.00009 -0.07492 D18 2.67384 0.00000 0.00000 0.00006 0.00006 2.67390 D19 -0.47180 -0.00000 0.00000 0.00006 0.00006 -0.47174 D20 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D21 -0.00678 -0.00000 0.00000 -0.00001 -0.00001 -0.00679 D22 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D23 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D24 -3.13644 0.00000 0.00000 -0.00000 -0.00000 -3.13644 D25 0.00201 0.00000 0.00000 0.00001 0.00001 0.00202 D26 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D27 3.13976 -0.00000 0.00000 0.00001 0.00001 3.13977 D28 0.00306 0.00000 0.00000 0.00002 0.00002 0.00308 D29 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13952 D30 -3.13864 0.00000 0.00000 0.00002 0.00002 -3.13862 D31 0.00198 -0.00000 0.00000 -0.00001 -0.00001 0.00197 D32 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13741 D33 -0.00515 -0.00000 0.00000 -0.00002 -0.00002 -0.00517 D34 -0.00408 0.00000 0.00000 -0.00001 -0.00001 -0.00408 D35 3.13655 -0.00000 0.00000 -0.00002 -0.00002 3.13653 D36 -0.00100 -0.00000 0.00000 -0.00004 -0.00004 -0.00103 D37 3.14072 -0.00000 0.00000 -0.00003 -0.00003 3.14069 D38 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D39 0.00014 0.00000 0.00000 0.00001 0.00001 0.00014 D40 -0.00088 0.00000 0.00000 0.00003 0.00003 -0.00085 D41 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D42 3.14059 0.00000 0.00000 0.00002 0.00002 3.14062 D43 0.00048 -0.00000 0.00000 -0.00001 -0.00001 0.00047 D44 0.00067 -0.00000 0.00000 -0.00001 -0.00001 0.00066 D45 -3.13775 -0.00000 0.00000 -0.00002 -0.00002 -3.13777 D46 3.14079 0.00000 0.00000 0.00002 0.00002 3.14081 D47 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D48 -3.13460 0.00000 0.00000 -0.00001 -0.00001 -3.13461 D49 -1.01069 -0.00000 0.00000 -0.00001 -0.00001 -1.01070 D50 1.01951 -0.00000 0.00000 -0.00001 -0.00001 1.01950 D51 1.00777 0.00000 0.00000 -0.00001 -0.00001 1.00776 D52 3.13168 0.00000 0.00000 -0.00001 -0.00001 3.13167 D53 -1.12130 0.00000 0.00000 -0.00001 -0.00001 -1.12131 D54 -1.05006 0.00000 0.00000 -0.00001 -0.00001 -1.05007 D55 1.07385 -0.00000 0.00000 -0.00001 -0.00001 1.07384 D56 3.10405 0.00000 0.00000 -0.00001 -0.00001 3.10404 D57 3.13657 0.00000 0.00000 -0.00003 -0.00003 3.13654 D58 -1.05320 -0.00000 0.00000 -0.00003 -0.00003 -1.05323 D59 1.03927 0.00000 0.00000 -0.00003 -0.00003 1.03924 D60 1.02174 0.00000 0.00000 -0.00003 -0.00003 1.02172 D61 3.11516 0.00000 0.00000 -0.00003 -0.00003 3.11513 D62 -1.07556 0.00000 0.00000 -0.00003 -0.00003 -1.07559 D63 -1.02927 0.00000 0.00000 -0.00003 -0.00003 -1.02929 D64 1.06415 0.00000 0.00000 -0.00003 -0.00003 1.06412 D65 -3.12657 0.00000 0.00000 -0.00003 -0.00003 -3.12660 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-3.534179D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1124 -DE/DX = 0.0 ! ! R2 R(1,16) 1.496 -DE/DX = 0.0 ! ! R3 R(1,26) 2.5299 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0728 -DE/DX = 0.0 ! ! R5 R(1,28) 1.0724 -DE/DX = 0.0 ! ! R6 R(2,3) 1.2897 -DE/DX = 0.0 ! ! R7 R(2,28) 2.3068 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4418 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4314 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4034 -DE/DX = 0.0 ! ! R11 R(4,13) 1.4564 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3796 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4057 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0837 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3777 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0863 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2273 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5284 -DE/DX = 0.0 ! ! R22 R(16,24) 1.0922 -DE/DX = 0.0 ! ! R23 R(16,25) 1.0948 -DE/DX = 0.0 ! ! R24 R(17,18) 1.5292 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0947 -DE/DX = 0.0 ! ! R26 R(17,23) 1.0935 -DE/DX = 0.0 ! ! R27 R(18,19) 1.0937 -DE/DX = 0.0 ! ! R28 R(18,20) 1.0943 -DE/DX = 0.0 ! ! R29 R(18,21) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,16) 92.7588 -DE/DX = 0.0 ! ! A2 A(2,1,26) 166.7118 -DE/DX = 0.0 ! ! A3 A(2,1,27) 88.0394 -DE/DX = 0.0 ! ! A4 A(16,1,26) 100.4416 -DE/DX = 0.0 ! ! A5 A(16,1,27) 120.2794 -DE/DX = 0.0 ! ! A6 A(16,1,28) 121.4009 -DE/DX = 0.0 ! ! A7 A(26,1,27) 86.6241 -DE/DX = 0.0 ! ! A8 A(26,1,28) 85.5057 -DE/DX = 0.0 ! ! A9 A(27,1,28) 118.2407 -DE/DX = 0.0 ! ! A10 A(1,2,3) 122.9064 -DE/DX = 0.0 ! ! A11 A(3,2,28) 104.5325 -DE/DX = 0.0 ! ! A12 A(2,3,4) 121.1718 -DE/DX = 0.0 ! ! A13 A(2,3,8) 122.8299 -DE/DX = 0.0 ! ! A14 A(4,3,8) 115.9979 -DE/DX = 0.0 ! ! A15 A(3,4,5) 120.5973 -DE/DX = 0.0 ! ! A16 A(3,4,13) 119.7533 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6494 -DE/DX = 0.0 ! ! A18 A(4,5,6) 121.8042 -DE/DX = 0.0 ! ! A19 A(4,5,12) 117.1039 -DE/DX = 0.0 ! ! A20 A(6,5,12) 121.0919 -DE/DX = 0.0 ! ! A21 A(5,6,7) 118.366 -DE/DX = 0.0 ! ! A22 A(5,6,11) 121.043 -DE/DX = 0.0 ! ! A23 A(7,6,11) 120.591 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.6655 -DE/DX = 0.0 ! ! A25 A(6,7,10) 119.4626 -DE/DX = 0.0 ! ! A26 A(8,7,10) 118.8718 -DE/DX = 0.0 ! ! A27 A(3,8,7) 121.5688 -DE/DX = 0.0 ! ! A28 A(3,8,9) 118.665 -DE/DX = 0.0 ! ! A29 A(7,8,9) 119.766 -DE/DX = 0.0 ! ! A30 A(4,13,14) 125.5577 -DE/DX = 0.0 ! ! A31 A(4,13,15) 114.5256 -DE/DX = 0.0 ! ! A32 A(14,13,15) 119.9166 -DE/DX = 0.0 ! ! A33 A(1,16,17) 113.9308 -DE/DX = 0.0 ! ! A34 A(1,16,24) 108.7745 -DE/DX = 0.0 ! ! A35 A(1,16,25) 106.5853 -DE/DX = 0.0 ! ! A36 A(17,16,24) 110.305 -DE/DX = 0.0 ! ! A37 A(17,16,25) 109.7775 -DE/DX = 0.0 ! ! A38 A(24,16,25) 107.1945 -DE/DX = 0.0 ! ! A39 A(16,17,18) 112.6507 -DE/DX = 0.0 ! ! A40 A(16,17,22) 108.7019 -DE/DX = 0.0 ! ! A41 A(16,17,23) 108.679 -DE/DX = 0.0 ! ! A42 A(18,17,22) 109.6175 -DE/DX = 0.0 ! ! A43 A(18,17,23) 109.8635 -DE/DX = 0.0 ! ! A44 A(22,17,23) 107.1688 -DE/DX = 0.0 ! ! A45 A(17,18,19) 111.4071 -DE/DX = 0.0 ! ! A46 A(17,18,20) 111.0682 -DE/DX = 0.0 ! ! A47 A(17,18,21) 111.2934 -DE/DX = 0.0 ! ! A48 A(19,18,20) 107.6045 -DE/DX = 0.0 ! ! A49 A(19,18,21) 107.6598 -DE/DX = 0.0 ! ! A50 A(20,18,21) 107.6216 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -175.0488 -DE/DX = 0.0 ! ! D2 D(26,1,2,3) -1.6182 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 64.7228 -DE/DX = 0.0 ! ! D4 D(2,1,16,17) 96.6129 -DE/DX = 0.0 ! ! D5 D(2,1,16,24) -139.8934 -DE/DX = 0.0 ! ! D6 D(2,1,16,25) -24.6144 -DE/DX = 0.0 ! ! D7 D(26,1,16,17) -81.8549 -DE/DX = 0.0 ! ! D8 D(26,1,16,24) 41.6389 -DE/DX = 0.0 ! ! D9 D(26,1,16,25) 156.9178 -DE/DX = 0.0 ! ! D10 D(27,1,16,17) -174.0476 -DE/DX = 0.0 ! ! D11 D(27,1,16,24) -50.5539 -DE/DX = 0.0 ! ! D12 D(27,1,16,25) 64.725 -DE/DX = 0.0 ! ! D13 D(28,1,16,17) 9.2419 -DE/DX = 0.0 ! ! D14 D(28,1,16,24) 132.7356 -DE/DX = 0.0 ! ! D15 D(28,1,16,25) -111.9855 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 175.9334 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -4.2982 -DE/DX = 0.0 ! ! D18 D(28,2,3,4) 153.1997 -DE/DX = 0.0 ! ! D19 D(28,2,3,8) -27.0319 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 179.6052 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.3887 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1783 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.8278 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.7046 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.1154 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.0749 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.8949 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.1754 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.8803 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.8308 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.1135 -DE/DX = 0.0 ! ! D32 D(3,4,13,14) 179.7603 -DE/DX = 0.0 ! ! D33 D(3,4,13,15) -0.2951 -DE/DX = 0.0 ! ! D34 D(5,4,13,14) -0.2336 -DE/DX = 0.0 ! ! D35 D(5,4,13,15) 179.7109 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.057 -DE/DX = 0.0 ! ! D37 D(4,5,6,11) 179.9499 -DE/DX = 0.0 ! ! D38 D(12,5,6,7) -179.9991 -DE/DX = 0.0 ! ! D39 D(12,5,6,11) 0.0079 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.0504 -DE/DX = 0.0 ! ! D41 D(5,6,7,10) -179.9657 -DE/DX = 0.0 ! ! D42 D(11,6,7,8) 179.9426 -DE/DX = 0.0 ! ! D43 D(11,6,7,10) 0.0273 -DE/DX = 0.0 ! ! D44 D(6,7,8,3) 0.0384 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -179.7797 -DE/DX = 0.0 ! ! D46 D(10,7,8,3) 179.9542 -DE/DX = 0.0 ! ! D47 D(10,7,8,9) 0.1361 -DE/DX = 0.0 ! ! D48 D(1,16,17,18) -179.5994 -DE/DX = 0.0 ! ! D49 D(1,16,17,22) -57.9081 -DE/DX = 0.0 ! ! D50 D(1,16,17,23) 58.4137 -DE/DX = 0.0 ! ! D51 D(24,16,17,18) 57.741 -DE/DX = 0.0 ! ! D52 D(24,16,17,22) 179.4322 -DE/DX = 0.0 ! ! D53 D(24,16,17,23) -64.246 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -60.1642 -DE/DX = 0.0 ! ! D55 D(25,16,17,22) 61.527 -DE/DX = 0.0 ! ! D56 D(25,16,17,23) 177.8489 -DE/DX = 0.0 ! ! D57 D(16,17,18,19) 179.7123 -DE/DX = 0.0 ! ! D58 D(16,17,18,20) -60.3437 -DE/DX = 0.0 ! ! D59 D(16,17,18,21) 59.5458 -DE/DX = 0.0 ! ! D60 D(22,17,18,19) 58.5417 -DE/DX = 0.0 ! ! D61 D(22,17,18,20) 178.4856 -DE/DX = 0.0 ! ! D62 D(22,17,18,21) -61.6249 -DE/DX = 0.0 ! ! D63 D(23,17,18,19) -58.9726 -DE/DX = 0.0 ! ! D64 D(23,17,18,20) 60.9713 -DE/DX = 0.0 ! ! D65 D(23,17,18,21) -179.1392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403539 -0.589046 -0.257217 2 8 0 0.759166 -1.262671 1.713033 3 6 0 1.500066 -0.619779 2.550274 4 6 0 1.648089 -1.067642 3.912735 5 6 0 2.464024 -0.363386 4.811521 6 6 0 3.147163 0.774476 4.435014 7 6 0 3.012478 1.226931 3.110938 8 6 0 2.223422 0.563771 2.196744 9 1 0 2.144611 0.937419 1.183753 10 1 0 3.542925 2.120784 2.795175 11 1 0 3.773310 1.309190 5.139524 12 1 0 2.536134 -0.751554 5.821973 13 6 0 0.945141 -2.261593 4.361472 14 8 0 0.997467 -2.738373 5.491128 15 1 0 0.324250 -2.745513 3.588033 16 6 0 -0.568327 -1.691703 -0.535992 17 6 0 -2.030790 -1.293351 -0.340096 18 6 0 -2.997510 -2.443853 -0.623138 19 1 0 -4.036710 -2.138373 -0.472064 20 1 0 -2.901945 -2.792942 -1.655890 21 1 0 -2.803324 -3.296973 0.034262 22 1 0 -2.164958 -0.945314 0.689120 23 1 0 -2.254995 -0.449253 -0.998091 24 1 0 -0.407094 -2.053394 -1.553910 25 1 0 -0.313619 -2.511883 0.143064 26 35 0 0.310305 0.669527 -2.449817 27 1 0 1.449113 -0.727015 -0.453763 28 1 0 0.088561 0.333816 0.188952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.112374 0.000000 3 C 3.014187 1.289657 0.000000 4 C 4.377951 2.380527 1.441801 0.000000 5 C 5.476187 3.649093 2.471475 1.403404 0.000000 6 C 5.603900 4.154718 2.865157 2.431748 1.379553 7 C 4.631285 3.637262 2.451953 2.787383 2.392048 8 C 3.265407 2.390379 1.431440 2.436625 2.784702 9 H 2.727237 2.653298 2.169720 3.422593 3.867146 10 H 5.149371 4.513105 3.426943 3.873681 3.376504 11 H 6.639538 5.238356 3.948769 3.416271 2.149262 12 H 6.444448 4.505801 3.434358 2.129255 1.084845 13 C 4.941967 2.836664 2.506777 1.456373 2.472396 14 O 6.165697 4.063063 3.659189 2.388718 2.872841 15 H 4.409374 2.429732 2.641634 2.161766 3.427840 16 C 1.496025 2.646586 3.866822 5.009304 6.289314 17 C 2.535523 3.464121 4.612471 5.627759 6.899808 18 C 3.891188 4.578810 5.798791 6.636994 7.980740 19 H 4.707695 5.342465 6.488185 7.258778 8.563083 20 H 4.211848 5.205295 6.464685 7.395204 8.747786 21 H 4.207351 4.432606 5.658344 6.310907 7.692405 22 H 2.760372 3.114420 4.123380 4.994595 6.225777 23 H 2.763374 4.134853 5.169183 6.303386 7.485192 24 H 2.117275 3.557853 4.747298 5.922811 7.184577 25 H 2.090895 2.275126 3.558675 4.488267 5.841731 26 Br 2.529860 4.611310 5.298939 6.729746 7.644111 27 H 1.072796 2.336227 3.006382 4.384281 5.374521 28 H 1.072357 2.306795 2.911620 4.273496 5.243763 6 7 8 9 10 6 C 0.000000 7 C 1.405715 0.000000 8 C 2.430545 1.377731 0.000000 9 H 3.406224 2.133320 1.082578 0.000000 10 H 2.158297 1.086302 2.126852 2.439737 0.000000 11 H 1.083657 2.168131 3.408483 4.294065 2.491533 12 H 2.150762 3.389840 3.869128 4.951667 4.292489 13 C 3.751270 4.243527 3.781896 4.665866 5.329822 14 O 4.251667 5.044721 4.822871 5.777617 6.112195 15 H 4.590920 4.820219 4.061269 4.760070 5.888068 16 C 6.678159 5.885635 4.510973 4.150884 6.521819 17 C 7.340899 6.610297 5.289876 4.973171 7.249314 18 C 8.584845 7.971069 6.652494 6.413990 8.677446 19 H 9.174538 8.593849 7.322116 7.100068 9.287957 20 H 9.296090 8.594325 7.237382 6.888170 9.246244 21 H 8.446989 7.984686 6.697003 6.613129 8.789176 22 H 6.723691 6.114711 4.879359 4.728819 6.812955 23 H 7.758831 6.887669 5.593694 5.102924 7.389847 24 H 7.516436 6.649422 5.276037 4.790716 7.207007 25 H 6.418567 5.818069 4.484844 4.361606 6.585456 26 Br 7.447126 6.207611 5.026105 4.079127 6.329765 27 H 5.388691 4.355354 3.048093 2.436292 4.801001 28 H 5.251502 4.229060 2.939684 2.362479 4.681697 11 12 13 14 15 11 H 0.000000 12 H 2.498601 0.000000 13 C 4.621082 2.635250 0.000000 14 O 4.920538 2.534641 1.227265 0.000000 15 H 5.544705 3.722740 1.103582 2.018673 0.000000 16 C 7.750268 7.137596 5.157569 6.314539 4.349114 17 C 8.395656 7.689046 5.647867 6.727674 4.804704 18 C 9.650783 8.661671 6.357991 7.309639 5.372062 19 H 10.216263 9.205457 6.942413 7.827042 5.989238 20 H 10.371314 9.468811 7.161776 8.141759 6.157053 21 H 9.514860 8.275661 5.817882 6.673487 4.766037 22 H 7.755766 6.963044 4.989135 6.022895 4.223809 23 H 8.780826 8.340238 6.500027 7.611079 5.740892 24 H 8.578158 8.047423 6.071542 7.216269 5.239605 25 H 7.501213 6.593167 4.409318 5.511082 3.511306 26 Br 8.366580 8.683104 7.442321 8.668597 6.936737 27 H 6.390061 6.369229 5.078917 6.292159 4.655724 28 H 6.247951 6.236951 4.987965 6.194959 4.592555 16 17 18 19 20 16 C 0.000000 17 C 1.528352 0.000000 18 C 2.544456 1.529155 0.000000 19 H 3.497612 2.180640 1.093654 0.000000 20 H 2.812947 2.176923 1.094336 1.765672 0.000000 21 H 2.810213 2.179783 1.094394 1.766341 1.766461 22 H 2.146446 1.094722 2.158885 2.505034 3.075053 23 H 2.145243 1.093492 2.161098 2.510844 2.518754 24 H 1.092232 2.165040 2.780116 3.788367 2.604153 25 H 1.094846 2.160311 2.791946 3.792005 3.164595 26 Br 3.163878 3.712754 4.896073 5.540068 4.789318 27 H 2.237732 3.527518 4.769557 5.664497 4.964359 28 H 2.249394 2.723823 4.230693 4.854536 4.703528 21 22 23 24 25 21 H 0.000000 22 H 2.523223 0.000000 23 H 3.078299 1.760927 0.000000 24 H 3.132203 3.057631 2.509370 0.000000 25 H 2.612822 2.485915 3.053787 1.760304 0.000000 26 Br 5.621251 4.311330 3.152768 2.954930 4.151347 27 H 4.992602 3.796754 3.754179 2.532806 2.578600 28 H 4.644303 2.639069 2.741263 2.997000 2.874344 26 27 28 26 Br 0.000000 27 H 2.689135 0.000000 28 H 2.669265 1.841072 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219619 -0.036666 -0.301416 2 8 0 -0.800271 0.579369 -0.353097 3 6 0 -1.783092 -0.220638 -0.113791 4 6 0 -3.142462 0.258231 -0.073955 5 6 0 -4.203652 -0.624505 0.179410 6 6 0 -3.993139 -1.969656 0.401719 7 6 0 -2.673732 -2.453522 0.368978 8 6 0 -1.604066 -1.621191 0.121627 9 1 0 -0.600801 -2.027346 0.099937 10 1 0 -2.487585 -3.509827 0.541085 11 1 0 -4.821743 -2.640167 0.597019 12 1 0 -5.203537 -0.203926 0.194566 13 6 0 -3.418112 1.670516 -0.298651 14 8 0 -4.529813 2.190390 -0.293031 15 1 0 -2.522641 2.288083 -0.484753 16 6 0 1.724629 1.353360 -0.526997 17 6 0 2.114809 2.086997 0.755733 18 6 0 2.617240 3.507042 0.492390 19 1 0 2.885679 4.014532 1.423236 20 1 0 3.504952 3.497910 -0.147496 21 1 0 1.854621 4.112100 -0.007625 22 1 0 1.244334 2.122137 1.418646 23 1 0 2.888038 1.508450 1.268690 24 1 0 2.573450 1.311963 -1.213117 25 1 0 0.923106 1.898265 -1.036240 26 35 0 3.406752 -1.290025 -0.087561 27 1 0 1.007270 -0.677049 -1.135507 28 1 0 1.010949 -0.402117 0.684917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834798 0.2101115 0.1643166 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.61910 -62.27373 -56.09192 -56.09040 -56.09038 Alpha occ. eigenvalues -- -18.98982 -18.97266 -10.12773 -10.12685 -10.11815 Alpha occ. eigenvalues -- -10.07243 -10.06983 -10.06628 -10.06551 -10.06501 Alpha occ. eigenvalues -- -10.05629 -10.05284 -10.05114 -8.49198 -6.31794 Alpha occ. eigenvalues -- -6.31309 -6.31305 -2.42902 -2.42773 -2.42767 Alpha occ. eigenvalues -- -2.42383 -2.42381 -0.91413 -0.88445 -0.73483 Alpha occ. eigenvalues -- -0.70462 -0.64874 -0.63705 -0.61492 -0.56909 Alpha occ. eigenvalues -- -0.53420 -0.53017 -0.48458 -0.47713 -0.44922 Alpha occ. eigenvalues -- -0.39706 -0.37471 -0.36512 -0.35561 -0.34342 Alpha occ. eigenvalues -- -0.34170 -0.32566 -0.31575 -0.30793 -0.29710 Alpha occ. eigenvalues -- -0.29139 -0.28615 -0.26083 -0.25698 -0.25433 Alpha occ. eigenvalues -- -0.24548 -0.23830 -0.23328 -0.21352 -0.17373 Alpha occ. eigenvalues -- -0.14739 -0.13787 -0.12064 -0.11999 -0.11367 Alpha occ. eigenvalues -- -0.09319 Alpha virt. eigenvalues -- 0.05101 0.07155 0.09034 0.09429 0.11151 Alpha virt. eigenvalues -- 0.11233 0.11615 0.11836 0.12168 0.13362 Alpha virt. eigenvalues -- 0.13743 0.13998 0.14495 0.15056 0.15364 Alpha virt. eigenvalues -- 0.15558 0.16064 0.16235 0.16634 0.17430 Alpha virt. eigenvalues -- 0.17726 0.18121 0.18436 0.18986 0.19552 Alpha virt. eigenvalues -- 0.20026 0.20727 0.21281 0.22024 0.22590 Alpha virt. eigenvalues -- 0.23238 0.23313 0.23802 0.24021 0.24924 Alpha virt. eigenvalues -- 0.25227 0.25637 0.26091 0.26325 0.26769 Alpha virt. eigenvalues -- 0.26931 0.28014 0.28753 0.28974 0.29295 Alpha virt. eigenvalues -- 0.29742 0.30007 0.30304 0.30577 0.31529 Alpha virt. eigenvalues -- 0.31836 0.32455 0.32859 0.33362 0.33655 Alpha virt. eigenvalues -- 0.34257 0.34683 0.35126 0.35529 0.36150 Alpha virt. eigenvalues -- 0.36973 0.37186 0.37660 0.38120 0.38734 Alpha virt. eigenvalues -- 0.38965 0.39093 0.39802 0.40208 0.41376 Alpha virt. eigenvalues -- 0.41616 0.41755 0.42860 0.43436 0.44229 Alpha virt. eigenvalues -- 0.45374 0.45738 0.46508 0.47366 0.48302 Alpha virt. eigenvalues -- 0.49037 0.49360 0.50001 0.50879 0.51287 Alpha virt. eigenvalues -- 0.52133 0.52477 0.53951 0.54825 0.55081 Alpha virt. eigenvalues -- 0.55849 0.56617 0.57746 0.58413 0.59641 Alpha virt. eigenvalues -- 0.60512 0.61010 0.61750 0.62521 0.63243 Alpha virt. eigenvalues -- 0.63665 0.64312 0.64543 0.65194 0.65849 Alpha virt. eigenvalues -- 0.66175 0.66629 0.66941 0.67926 0.68377 Alpha virt. eigenvalues -- 0.69401 0.69680 0.70538 0.71579 0.72287 Alpha virt. eigenvalues -- 0.72682 0.73009 0.73736 0.74871 0.75691 Alpha virt. eigenvalues -- 0.75945 0.76379 0.77022 0.77363 0.77847 Alpha virt. eigenvalues -- 0.79902 0.80194 0.80446 0.82190 0.82304 Alpha virt. eigenvalues -- 0.82740 0.83324 0.84035 0.84324 0.85424 Alpha virt. eigenvalues -- 0.85796 0.86454 0.87411 0.88615 0.89593 Alpha virt. eigenvalues -- 0.90289 0.91276 0.91540 0.91937 0.92659 Alpha virt. eigenvalues -- 0.93108 0.94196 0.95896 0.97606 0.98570 Alpha virt. eigenvalues -- 0.99008 0.99524 1.00422 1.01809 1.02789 Alpha virt. eigenvalues -- 1.03794 1.04003 1.05442 1.06984 1.07272 Alpha virt. eigenvalues -- 1.09071 1.09633 1.11485 1.15466 1.15988 Alpha virt. eigenvalues -- 1.18001 1.18171 1.19056 1.20008 1.21120 Alpha virt. eigenvalues -- 1.22840 1.23927 1.25160 1.26134 1.26882 Alpha virt. eigenvalues -- 1.28181 1.29359 1.29652 1.31026 1.31456 Alpha virt. eigenvalues -- 1.32775 1.33414 1.34912 1.35373 1.36984 Alpha virt. eigenvalues -- 1.37085 1.38324 1.40541 1.40955 1.42632 Alpha virt. eigenvalues -- 1.43543 1.44135 1.44939 1.45945 1.47810 Alpha virt. eigenvalues -- 1.49354 1.49785 1.51748 1.52368 1.55743 Alpha virt. eigenvalues -- 1.56766 1.58841 1.59035 1.60153 1.62184 Alpha virt. eigenvalues -- 1.63510 1.65378 1.66841 1.69135 1.71233 Alpha virt. eigenvalues -- 1.73340 1.75691 1.77252 1.78921 1.81534 Alpha virt. eigenvalues -- 1.82360 1.83304 1.84420 1.85730 1.86986 Alpha virt. eigenvalues -- 1.88764 1.90964 1.92086 1.93290 1.94305 Alpha virt. eigenvalues -- 1.96191 1.99429 2.00779 2.02901 2.04469 Alpha virt. eigenvalues -- 2.05659 2.06292 2.06715 2.07234 2.08364 Alpha virt. eigenvalues -- 2.09886 2.13097 2.14672 2.15299 2.16977 Alpha virt. eigenvalues -- 2.19675 2.20497 2.20993 2.21808 2.23745 Alpha virt. eigenvalues -- 2.26597 2.27197 2.29710 2.30313 2.32908 Alpha virt. eigenvalues -- 2.33717 2.36143 2.38161 2.38830 2.42533 Alpha virt. eigenvalues -- 2.43684 2.44074 2.46669 2.48354 2.50010 Alpha virt. eigenvalues -- 2.50937 2.53139 2.54941 2.57625 2.58726 Alpha virt. eigenvalues -- 2.62797 2.63331 2.64977 2.67092 2.72941 Alpha virt. eigenvalues -- 2.74346 2.75328 2.76599 2.77618 2.78773 Alpha virt. eigenvalues -- 2.79609 2.81844 2.84279 2.85450 2.86379 Alpha virt. eigenvalues -- 2.86660 2.87584 2.88958 2.89866 2.92978 Alpha virt. eigenvalues -- 2.94206 2.95575 2.97403 2.98037 3.00044 Alpha virt. eigenvalues -- 3.02803 3.03813 3.05013 3.06704 3.08005 Alpha virt. eigenvalues -- 3.17911 3.20153 3.21313 3.22074 3.22347 Alpha virt. eigenvalues -- 3.23896 3.25141 3.27484 3.30308 3.32551 Alpha virt. eigenvalues -- 3.33467 3.34538 3.36594 3.38290 3.39270 Alpha virt. eigenvalues -- 3.39742 3.40466 3.42157 3.42806 3.43525 Alpha virt. eigenvalues -- 3.46699 3.48010 3.48142 3.48983 3.50938 Alpha virt. eigenvalues -- 3.51919 3.52901 3.54697 3.56656 3.57691 Alpha virt. eigenvalues -- 3.59942 3.60780 3.61572 3.62703 3.64055 Alpha virt. eigenvalues -- 3.65742 3.67989 3.69111 3.69388 3.70912 Alpha virt. eigenvalues -- 3.71131 3.73044 3.73561 3.73853 3.74256 Alpha virt. eigenvalues -- 3.75005 3.75945 3.77501 3.79319 3.80526 Alpha virt. eigenvalues -- 3.82219 3.85492 3.87932 3.88235 3.89688 Alpha virt. eigenvalues -- 3.89983 3.91553 3.93531 3.98816 4.00825 Alpha virt. eigenvalues -- 4.03897 4.06668 4.09302 4.11307 4.15952 Alpha virt. eigenvalues -- 4.18700 4.24559 4.25093 4.26764 4.31170 Alpha virt. eigenvalues -- 4.33164 4.34143 4.35312 4.39926 4.47303 Alpha virt. eigenvalues -- 4.56479 4.60566 4.71181 4.72715 4.77112 Alpha virt. eigenvalues -- 4.91817 5.00709 5.17023 5.25316 5.33968 Alpha virt. eigenvalues -- 5.38483 5.59894 6.13367 6.19199 6.39347 Alpha virt. eigenvalues -- 6.42102 6.42999 6.48891 6.50821 6.92004 Alpha virt. eigenvalues -- 6.94249 6.99031 7.05132 7.14046 7.17958 Alpha virt. eigenvalues -- 7.18669 7.34761 7.37450 7.48060 7.50944 Alpha virt. eigenvalues -- 7.75129 7.79041 7.87667 23.83416 23.99325 Alpha virt. eigenvalues -- 24.01465 24.07829 24.12947 24.13894 24.17591 Alpha virt. eigenvalues -- 24.18734 24.26875 24.28370 24.29456 48.19770 Alpha virt. eigenvalues -- 50.12790 50.24325 289.96551 290.00369 290.08525 Alpha virt. eigenvalues -- 1021.01032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.982451 0.074317 -0.058769 -0.153408 -0.081865 0.037185 2 O 0.074317 8.682266 0.700428 -0.380288 -0.158306 -0.005788 3 C -0.058769 0.700428 8.630670 -0.201578 -1.197370 0.135408 4 C -0.153408 -0.380288 -0.201578 7.710199 0.960224 -0.673330 5 C -0.081865 -0.158306 -1.197370 0.960224 9.176378 -0.917386 6 C 0.037185 -0.005788 0.135408 -0.673330 -0.917386 6.560285 7 C -0.095321 -0.042863 -1.102739 0.765698 0.529674 -0.410496 8 C 0.184950 -0.089701 -0.955703 -2.271591 -1.312566 1.046703 9 H -0.002551 0.003329 -0.115744 -0.002405 -0.015086 0.030867 10 H 0.001190 -0.000801 -0.010617 -0.012685 0.004469 -0.050173 11 H -0.000005 0.000185 0.002259 0.027415 -0.081969 0.428516 12 H 0.000001 -0.000525 0.010551 0.031098 0.334776 -0.073148 13 C 0.051937 -0.054419 0.054705 0.017821 -0.822261 0.076165 14 O -0.000800 -0.001265 0.058308 0.035082 -0.217642 0.064435 15 H 0.003549 -0.002471 0.119688 -0.261701 -0.111332 0.009383 16 C -0.744596 -0.078060 0.086853 0.021874 0.047211 -0.007723 17 C 0.129546 -0.026096 -0.002101 0.011594 0.001746 0.000420 18 C -0.137956 -0.001694 -0.013177 -0.005495 0.000582 0.000302 19 H 0.002378 0.000062 -0.000089 0.000030 -0.000005 0.000001 20 H -0.009497 0.000025 0.000051 0.000209 0.000011 -0.000001 21 H 0.000933 -0.000419 0.001171 -0.001000 -0.000057 0.000002 22 H -0.030377 0.003409 0.006184 0.000106 -0.000004 -0.000006 23 H -0.008998 -0.000861 0.001367 -0.000836 -0.000063 -0.000010 24 H -0.034191 0.006120 0.002898 -0.001486 -0.000177 0.000079 25 H -0.053105 -0.024849 -0.007735 -0.009021 -0.001604 -0.000355 26 Br 0.171041 0.024207 -0.008083 0.009867 -0.000600 -0.001047 27 H 0.424430 -0.030643 -0.038099 -0.008095 -0.000498 0.001826 28 H 0.480753 -0.039389 -0.030870 -0.021822 -0.003140 0.002769 7 8 9 10 11 12 1 C -0.095321 0.184950 -0.002551 0.001190 -0.000005 0.000001 2 O -0.042863 -0.089701 0.003329 -0.000801 0.000185 -0.000525 3 C -1.102739 -0.955703 -0.115744 -0.010617 0.002259 0.010551 4 C 0.765698 -2.271591 -0.002405 -0.012685 0.027415 0.031098 5 C 0.529674 -1.312566 -0.015086 0.004469 -0.081969 0.334776 6 C -0.410496 1.046703 0.030867 -0.050173 0.428516 -0.073148 7 C 6.833263 -0.749375 -0.005164 0.364983 -0.058550 0.024383 8 C -0.749375 10.005635 0.449565 0.025689 0.006560 -0.009956 9 H -0.005164 0.449565 0.576179 -0.007846 -0.000434 0.000119 10 H 0.364983 0.025689 -0.007846 0.631489 -0.006054 -0.000567 11 H -0.058550 0.006560 -0.000434 -0.006054 0.629463 -0.006057 12 H 0.024383 -0.009956 0.000119 -0.000567 -0.006057 0.579822 13 C 0.129346 -0.526295 0.002943 -0.000985 0.004959 0.009774 14 O -0.008413 0.032673 0.000008 0.000011 0.000110 0.005163 15 H -0.003699 0.053059 0.000023 0.000001 0.000037 0.000284 16 C 0.007080 -0.102503 -0.007381 -0.000036 -0.000031 -0.000136 17 C -0.001136 0.001998 0.000611 0.000023 0.000001 -0.000000 18 C 0.000711 0.020763 -0.000153 0.000002 -0.000000 -0.000003 19 H 0.000012 0.000117 0.000000 0.000000 -0.000000 0.000000 20 H -0.000002 -0.000218 0.000000 -0.000000 0.000000 0.000000 21 H -0.000046 -0.000224 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000198 -0.003219 0.000005 -0.000000 -0.000000 0.000000 23 H -0.000068 -0.000205 -0.000001 -0.000000 -0.000000 -0.000000 24 H -0.000720 -0.002755 0.000027 0.000000 -0.000000 0.000000 25 H 0.002885 0.019327 -0.000064 0.000001 0.000000 -0.000001 26 Br 0.001365 0.000254 0.002067 -0.000074 -0.000004 0.000009 27 H 0.000758 0.040102 -0.001769 0.000041 -0.000000 -0.000002 28 H -0.009741 0.055710 -0.001887 0.000058 -0.000000 -0.000003 13 14 15 16 17 18 1 C 0.051937 -0.000800 0.003549 -0.744596 0.129546 -0.137956 2 O -0.054419 -0.001265 -0.002471 -0.078060 -0.026096 -0.001694 3 C 0.054705 0.058308 0.119688 0.086853 -0.002101 -0.013177 4 C 0.017821 0.035082 -0.261701 0.021874 0.011594 -0.005495 5 C -0.822261 -0.217642 -0.111332 0.047211 0.001746 0.000582 6 C 0.076165 0.064435 0.009383 -0.007723 0.000420 0.000302 7 C 0.129346 -0.008413 -0.003699 0.007080 -0.001136 0.000711 8 C -0.526295 0.032673 0.053059 -0.102503 0.001998 0.020763 9 H 0.002943 0.000008 0.000023 -0.007381 0.000611 -0.000153 10 H -0.000985 0.000011 0.000001 -0.000036 0.000023 0.000002 11 H 0.004959 0.000110 0.000037 -0.000031 0.000001 -0.000000 12 H 0.009774 0.005163 0.000284 -0.000136 -0.000000 -0.000003 13 C 6.141304 0.304805 0.557890 -0.059110 0.002803 -0.007863 14 O 0.304805 8.316515 -0.078260 0.000533 0.000009 0.000134 15 H 0.557890 -0.078260 0.627549 -0.003438 -0.000577 0.000052 16 C -0.059110 0.000533 -0.003438 6.346853 -0.136967 0.162485 17 C 0.002803 0.000009 -0.000577 -0.136967 5.392001 0.021485 18 C -0.007863 0.000134 0.000052 0.162485 0.021485 5.332856 19 H 0.000012 0.000000 -0.000001 0.017013 -0.033914 0.389154 20 H -0.000031 -0.000000 0.000000 -0.004952 -0.067263 0.448346 21 H 0.000337 -0.000002 0.000011 -0.013499 -0.049871 0.429143 22 H -0.000013 0.000006 -0.000013 -0.060850 0.450752 -0.030731 23 H 0.000211 -0.000000 0.000002 -0.043098 0.436598 -0.041333 24 H 0.000141 -0.000000 -0.000010 0.383338 -0.006441 -0.011560 25 H 0.000805 0.000011 0.000169 0.490369 -0.082168 -0.002238 26 Br 0.001241 0.000001 0.000006 -0.076236 -0.032577 -0.003536 27 H -0.002048 0.000001 -0.000001 -0.015754 0.000930 -0.000122 28 H -0.002071 0.000002 -0.000003 -0.078839 0.002257 -0.000959 19 20 21 22 23 24 1 C 0.002378 -0.009497 0.000933 -0.030377 -0.008998 -0.034191 2 O 0.000062 0.000025 -0.000419 0.003409 -0.000861 0.006120 3 C -0.000089 0.000051 0.001171 0.006184 0.001367 0.002898 4 C 0.000030 0.000209 -0.001000 0.000106 -0.000836 -0.001486 5 C -0.000005 0.000011 -0.000057 -0.000004 -0.000063 -0.000177 6 C 0.000001 -0.000001 0.000002 -0.000006 -0.000010 0.000079 7 C 0.000012 -0.000002 -0.000046 -0.000198 -0.000068 -0.000720 8 C 0.000117 -0.000218 -0.000224 -0.003219 -0.000205 -0.002755 9 H 0.000000 0.000000 0.000000 0.000005 -0.000001 0.000027 10 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C 0.000012 -0.000031 0.000337 -0.000013 0.000211 0.000141 14 O 0.000000 -0.000000 -0.000002 0.000006 -0.000000 -0.000000 15 H -0.000001 0.000000 0.000011 -0.000013 0.000002 -0.000010 16 C 0.017013 -0.004952 -0.013499 -0.060850 -0.043098 0.383338 17 C -0.033914 -0.067263 -0.049871 0.450752 0.436598 -0.006441 18 C 0.389154 0.448346 0.429143 -0.030731 -0.041333 -0.011560 19 H 0.602732 -0.031670 -0.031853 -0.006048 -0.005641 -0.000296 20 H -0.031670 0.588812 -0.038792 0.008267 -0.006564 0.004073 21 H -0.031853 -0.038792 0.590064 -0.006796 0.007728 0.000383 22 H -0.006048 0.008267 -0.006796 0.603876 -0.039593 0.008577 23 H -0.005641 -0.006564 0.007728 -0.039593 0.567727 -0.006180 24 H -0.000296 0.004073 0.000383 0.008577 -0.006180 0.587457 25 H -0.000313 -0.000272 0.004361 -0.007142 0.007890 -0.042455 26 Br -0.000109 0.000817 -0.000102 0.000695 0.006943 -0.009962 27 H 0.000010 0.000011 0.000003 0.000120 0.000124 -0.002770 28 H -0.000031 0.000067 0.000036 0.003717 0.000656 0.005747 25 26 27 28 1 C -0.053105 0.171041 0.424430 0.480753 2 O -0.024849 0.024207 -0.030643 -0.039389 3 C -0.007735 -0.008083 -0.038099 -0.030870 4 C -0.009021 0.009867 -0.008095 -0.021822 5 C -0.001604 -0.000600 -0.000498 -0.003140 6 C -0.000355 -0.001047 0.001826 0.002769 7 C 0.002885 0.001365 0.000758 -0.009741 8 C 0.019327 0.000254 0.040102 0.055710 9 H -0.000064 0.002067 -0.001769 -0.001887 10 H 0.000001 -0.000074 0.000041 0.000058 11 H 0.000000 -0.000004 -0.000000 -0.000000 12 H -0.000001 0.000009 -0.000002 -0.000003 13 C 0.000805 0.001241 -0.002048 -0.002071 14 O 0.000011 0.000001 0.000001 0.000002 15 H 0.000169 0.000006 -0.000001 -0.000003 16 C 0.490369 -0.076236 -0.015754 -0.078839 17 C -0.082168 -0.032577 0.000930 0.002257 18 C -0.002238 -0.003536 -0.000122 -0.000959 19 H -0.000313 -0.000109 0.000010 -0.000031 20 H -0.000272 0.000817 0.000011 0.000067 21 H 0.004361 -0.000102 0.000003 0.000036 22 H -0.007142 0.000695 0.000120 0.003717 23 H 0.007890 0.006943 0.000124 0.000656 24 H -0.042455 -0.009962 -0.002770 0.005747 25 H 0.566416 0.007417 -0.003805 0.002732 26 Br 0.007417 35.607321 -0.034047 -0.038949 27 H -0.003805 -0.034047 0.522820 -0.028426 28 H 0.002732 -0.038949 -0.028426 0.526226 Mulliken charges: 1 1 C -0.133224 2 O -0.555908 3 C -0.067867 4 C 0.413522 5 C -0.133139 6 C -0.254883 7 C -0.171626 8 C 0.081203 9 H 0.094741 10 H 0.061881 11 H 0.053599 12 H 0.094416 13 C 0.117895 14 O -0.511426 15 H 0.089801 16 C -0.130403 17 C -0.013662 18 C -0.549195 19 H 0.098447 20 H 0.108574 21 H 0.108489 22 H 0.099277 23 H 0.124204 24 H 0.120161 25 H 0.132745 26 Br -0.627927 27 H 0.174902 28 H 0.175402 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217080 2 O -0.555908 3 C -0.067867 4 C 0.413522 5 C -0.038723 6 C -0.201284 7 C -0.109744 8 C 0.175944 13 C 0.207696 14 O -0.511426 16 C 0.122503 17 C 0.209819 18 C -0.233684 26 Br -0.627927 Electronic spatial extent (au): = 6010.3348 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8119 Y= 0.4328 Z= 0.5064 Tot= 1.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -176.5822 YY= -118.6281 ZZ= -104.5239 XY= 25.7554 XZ= -1.8337 YZ= 0.3954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3375 YY= 14.6166 ZZ= 28.7208 XY= 25.7554 XZ= -1.8337 YZ= 0.3954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 150.9989 YYY= -49.5889 ZZZ= -8.0897 XYY= 49.6007 XXY= -37.0900 XXZ= 10.8677 XZZ= 37.7628 YZZ= -2.0975 YYZ= 2.4685 XYZ= -5.8493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6790.2267 YYYY= -2135.9922 ZZZZ= -243.4415 XXXY= 364.6930 XXXZ= -52.9681 YYYX= -60.0434 YYYZ= -8.1828 ZZZX= 7.7461 ZZZY= 8.4034 XXYY= -1567.5724 XXZZ= -1003.5646 YYZZ= -389.2910 XXYZ= 10.4070 YYXZ= -22.7553 ZZXY= -62.7232 N-N= 1.095336654067D+03 E-N=-9.710560421234D+03 KE= 3.147190181281D+03 B after Tr= -0.215799 0.145681 0.083887 Rot= 0.999951 -0.004435 -0.004825 0.007419 Ang= -1.13 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 C,4,B12,5,A11,6,D10,0 O,13,B13,4,A12,5,D11,0 H,13,B14,4,A13,5,D12,0 C,1,B15,6,A14,7,D13,0 C,16,B16,1,A15,6,D14,0 C,17,B17,16,A16,1,D15,0 H,18,B18,17,A17,16,D16,0 H,18,B19,17,A18,16,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,1,D19,0 H,17,B22,16,A21,1,D20,0 H,16,B23,1,A22,17,D21,0 H,16,B24,1,A23,17,D22,0 Br,1,B25,16,A24,17,D23,0 H,1,B26,16,A25,17,D24,0 H,1,B27,16,A26,17,D25,0 Variables: B1=2.11237421 B2=1.28965727 B3=1.44180091 B4=1.40340383 B5=1.37955301 B6=1.40571462 B7=1.43143972 B8=1.08257765 B9=1.0863024 B10=1.08365695 B11=1.08484463 B12=1.45637256 B13=1.22726474 B14=1.10358154 B15=1.4960255 B16=1.52835211 B17=1.52915462 B18=1.09365408 B19=1.09433583 B20=1.09439357 B21=1.09472235 B22=1.09349235 B23=1.09223231 B24=1.09484641 B25=2.52986028 B26=1.07279564 B27=1.07235739 A1=122.90636257 A2=121.17180233 A3=120.59731421 A4=121.80422831 A5=118.3660194 A6=115.99793579 A7=118.66502722 A8=119.46263745 A9=120.59100648 A10=121.09186255 A11=119.64937607 A12=125.55772006 A13=114.52563812 A14=130.80007807 A15=113.93080484 A16=112.65069612 A17=111.4070668 A18=111.06820635 A19=111.29343744 A20=108.70185924 A21=108.67895582 A22=108.77446734 A23=106.58528185 A24=100.44161031 A25=120.27935484 A26=121.40093362 D1=175.93340672 D2=179.60515507 D3=0.17536452 D4=-0.05704017 D5=-0.17834007 D6=179.89490069 D7=-179.96572059 D8=179.94263842 D9=-179.99913159 D10=-179.83076974 D11=-0.23361536 D12=179.71093258 D13=-178.90049606 D14=92.70835144 D15=-179.59935919 D16=179.71232119 D17=-60.34373425 D18=59.54576413 D19=-57.9081281 D20=58.41372391 D21=123.49372995 D22=-121.22735772 D23=-81.85487808 D24=-174.04761891 D25=9.24186129 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C11H14Br1O2(1-)\ESSELMAN \21-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C11H14O2Br(-1) SN2 TS search\\-1,1\C,0.4035390007,-0.5890456265, -0.2572168399\O,0.7591664055,-1.2626711161,1.7130325524\C,1.5000659304 ,-0.6197792143,2.5502743201\C,1.6480885983,-1.0676416116,3.9127347504\ C,2.464023914,-0.3633860504,4.8115205911\C,3.1471631466,0.7744761306,4 .435014359\C,3.012478252,1.2269313583,3.1109381405\C,2.223422468,0.563 7709948,2.1967437088\H,2.1446109637,0.937419334,1.1837530673\H,3.54292 51846,2.1207841265,2.7951752628\H,3.7733097139,1.3091897752,5.13952424 61\H,2.5361340534,-0.7515542018,5.821972709\C,0.9451407837,-2.26159321 29,4.3614718505\O,0.9974670889,-2.7383728169,5.4911275069\H,0.32424957 77,-2.7455129649,3.5880327786\C,-0.5683266217,-1.6917031731,-0.5359924 323\C,-2.0307904328,-1.2933510878,-0.3400960826\C,-2.9975097514,-2.443 8530042,-0.6231383981\H,-4.0367103123,-2.1383731586,-0.4720639134\H,-2 .9019446756,-2.7929421134,-1.6558895885\H,-2.803323934,-3.2969732614,0 .0342617624\H,-2.1649576127,-0.9453135694,0.6891201641\H,-2.2549948934 ,-0.4492534214,-0.9980907659\H,-0.4070942345,-2.0533938049,-1.55390963 36\H,-0.3136188254,-2.5118827019,0.1430643728\Br,0.310305381,0.6695268 772,-2.4498170696\H,1.4491128187,-0.7270150919,-0.4537627445\H,0.08856 10481,0.3338155047,0.188951957\\Version=ES64L-G16RevC.01\State=1-A\HF= -3152.433175\RMSD=3.380e-09\RMSF=1.459e-06\Dipole=-0.3592886,0.0467079 ,-0.198637\Quadrupole=18.4964022,12.3184711,-30.8148733,1.0300181,-6.9 101215,20.1045267\PG=C01 [X(C11H14Br1O2)]\\@ The archive entry for this job was punched. DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 16 hours 19 minutes 18.0 seconds. Elapsed time: 0 days 1 hours 1 minutes 39.5 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 10:08:17 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-1704971/385200/Gau-288881.chk" ---------------------------- C11H14O2Br(-1) SN2 TS search ---------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.4035390007,-0.5890456265,-0.2572168399 O,0,0.7591664055,-1.2626711161,1.7130325524 C,0,1.5000659304,-0.6197792143,2.5502743201 C,0,1.6480885983,-1.0676416116,3.9127347504 C,0,2.464023914,-0.3633860504,4.8115205911 C,0,3.1471631466,0.7744761306,4.435014359 C,0,3.012478252,1.2269313583,3.1109381405 C,0,2.223422468,0.5637709948,2.1967437088 H,0,2.1446109637,0.937419334,1.1837530673 H,0,3.5429251846,2.1207841265,2.7951752628 H,0,3.7733097139,1.3091897752,5.1395242461 H,0,2.5361340534,-0.7515542018,5.821972709 C,0,0.9451407837,-2.2615932129,4.3614718505 O,0,0.9974670889,-2.7383728169,5.4911275069 H,0,0.3242495777,-2.7455129649,3.5880327786 C,0,-0.5683266217,-1.6917031731,-0.5359924323 C,0,-2.0307904328,-1.2933510878,-0.3400960826 C,0,-2.9975097514,-2.4438530042,-0.6231383981 H,0,-4.0367103123,-2.1383731586,-0.4720639134 H,0,-2.9019446756,-2.7929421134,-1.6558895885 H,0,-2.803323934,-3.2969732614,0.0342617624 H,0,-2.1649576127,-0.9453135694,0.6891201641 H,0,-2.2549948934,-0.4492534214,-0.9980907659 H,0,-0.4070942345,-2.0533938049,-1.5539096336 H,0,-0.3136188254,-2.5118827019,0.1430643728 Br,0,0.310305381,0.6695268772,-2.4498170696 H,0,1.4491128187,-0.7270150919,-0.4537627445 H,0,0.0885610481,0.3338155047,0.188951957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1124 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.496 calculate D2E/DX2 analytically ! ! R3 R(1,26) 2.5299 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0728 calculate D2E/DX2 analytically ! ! R5 R(1,28) 1.0724 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.2897 calculate D2E/DX2 analytically ! ! R7 R(2,28) 2.3068 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4418 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4314 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4034 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.4564 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3796 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4057 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3777 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2273 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1036 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5284 calculate D2E/DX2 analytically ! ! R22 R(16,24) 1.0922 calculate D2E/DX2 analytically ! ! R23 R(16,25) 1.0948 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.5292 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.0947 calculate D2E/DX2 analytically ! ! R26 R(17,23) 1.0935 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.0937 calculate D2E/DX2 analytically ! ! R28 R(18,20) 1.0943 calculate D2E/DX2 analytically ! ! R29 R(18,21) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 92.7588 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 166.7118 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 88.0394 calculate D2E/DX2 analytically ! ! A4 A(16,1,26) 100.4416 calculate D2E/DX2 analytically ! ! A5 A(16,1,27) 120.2794 calculate D2E/DX2 analytically ! ! A6 A(16,1,28) 121.4009 calculate D2E/DX2 analytically ! ! A7 A(26,1,27) 86.6241 calculate D2E/DX2 analytically ! ! A8 A(26,1,28) 85.5057 calculate D2E/DX2 analytically ! ! A9 A(27,1,28) 118.2407 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 122.9064 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 104.5325 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 121.1718 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 122.8299 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 115.9979 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 120.5973 calculate D2E/DX2 analytically ! ! A16 A(3,4,13) 119.7533 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 119.6494 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 121.8042 calculate D2E/DX2 analytically ! ! A19 A(4,5,12) 117.1039 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 121.0919 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 118.366 calculate D2E/DX2 analytically ! ! A22 A(5,6,11) 121.043 calculate D2E/DX2 analytically ! ! A23 A(7,6,11) 120.591 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 121.6655 calculate D2E/DX2 analytically ! ! A25 A(6,7,10) 119.4626 calculate D2E/DX2 analytically ! ! A26 A(8,7,10) 118.8718 calculate D2E/DX2 analytically ! ! A27 A(3,8,7) 121.5688 calculate D2E/DX2 analytically ! ! A28 A(3,8,9) 118.665 calculate D2E/DX2 analytically ! ! A29 A(7,8,9) 119.766 calculate D2E/DX2 analytically ! ! A30 A(4,13,14) 125.5577 calculate D2E/DX2 analytically ! ! A31 A(4,13,15) 114.5256 calculate D2E/DX2 analytically ! ! A32 A(14,13,15) 119.9166 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 113.9308 calculate D2E/DX2 analytically ! ! A34 A(1,16,24) 108.7745 calculate D2E/DX2 analytically ! ! A35 A(1,16,25) 106.5853 calculate D2E/DX2 analytically ! ! A36 A(17,16,24) 110.305 calculate D2E/DX2 analytically ! ! A37 A(17,16,25) 109.7775 calculate D2E/DX2 analytically ! ! A38 A(24,16,25) 107.1945 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 112.6507 calculate D2E/DX2 analytically ! ! A40 A(16,17,22) 108.7019 calculate D2E/DX2 analytically ! ! A41 A(16,17,23) 108.679 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 109.6175 calculate D2E/DX2 analytically ! ! A43 A(18,17,23) 109.8635 calculate D2E/DX2 analytically ! ! A44 A(22,17,23) 107.1688 calculate D2E/DX2 analytically ! ! A45 A(17,18,19) 111.4071 calculate D2E/DX2 analytically ! ! A46 A(17,18,20) 111.0682 calculate D2E/DX2 analytically ! ! A47 A(17,18,21) 111.2934 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 107.6045 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 107.6598 calculate D2E/DX2 analytically ! ! A50 A(20,18,21) 107.6216 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -175.0488 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,3) -1.6182 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) 64.7228 calculate D2E/DX2 analytically ! ! D4 D(2,1,16,17) 96.6129 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,24) -139.8934 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,25) -24.6144 calculate D2E/DX2 analytically ! ! D7 D(26,1,16,17) -81.8549 calculate D2E/DX2 analytically ! ! D8 D(26,1,16,24) 41.6389 calculate D2E/DX2 analytically ! ! D9 D(26,1,16,25) 156.9178 calculate D2E/DX2 analytically ! ! D10 D(27,1,16,17) -174.0476 calculate D2E/DX2 analytically ! ! D11 D(27,1,16,24) -50.5539 calculate D2E/DX2 analytically ! ! D12 D(27,1,16,25) 64.725 calculate D2E/DX2 analytically ! ! D13 D(28,1,16,17) 9.2419 calculate D2E/DX2 analytically ! ! D14 D(28,1,16,24) 132.7356 calculate D2E/DX2 analytically ! ! D15 D(28,1,16,25) -111.9855 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 175.9334 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -4.2982 calculate D2E/DX2 analytically ! ! D18 D(28,2,3,4) 153.1997 calculate D2E/DX2 analytically ! ! D19 D(28,2,3,8) -27.0319 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 179.6052 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.3887 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.1783 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.8278 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.7046 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.1154 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.0749 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.8949 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.1754 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.8803 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.8308 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.1135 calculate D2E/DX2 analytically ! ! D32 D(3,4,13,14) 179.7603 calculate D2E/DX2 analytically ! ! D33 D(3,4,13,15) -0.2951 calculate D2E/DX2 analytically ! ! D34 D(5,4,13,14) -0.2336 calculate D2E/DX2 analytically ! ! D35 D(5,4,13,15) 179.7109 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -0.057 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,11) 179.9499 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,7) -179.9991 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,11) 0.0079 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -0.0504 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,10) -179.9657 calculate D2E/DX2 analytically ! ! D42 D(11,6,7,8) 179.9426 calculate D2E/DX2 analytically ! ! D43 D(11,6,7,10) 0.0273 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,3) 0.0384 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) -179.7797 calculate D2E/DX2 analytically ! ! D46 D(10,7,8,3) 179.9542 calculate D2E/DX2 analytically ! ! D47 D(10,7,8,9) 0.1361 calculate D2E/DX2 analytically ! ! D48 D(1,16,17,18) -179.5994 calculate D2E/DX2 analytically ! ! D49 D(1,16,17,22) -57.9081 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,23) 58.4137 calculate D2E/DX2 analytically ! ! D51 D(24,16,17,18) 57.741 calculate D2E/DX2 analytically ! ! D52 D(24,16,17,22) 179.4322 calculate D2E/DX2 analytically ! ! D53 D(24,16,17,23) -64.246 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -60.1642 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,22) 61.527 calculate D2E/DX2 analytically ! ! D56 D(25,16,17,23) 177.8489 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,19) 179.7123 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,20) -60.3437 calculate D2E/DX2 analytically ! ! D59 D(16,17,18,21) 59.5458 calculate D2E/DX2 analytically ! ! D60 D(22,17,18,19) 58.5417 calculate D2E/DX2 analytically ! ! D61 D(22,17,18,20) 178.4856 calculate D2E/DX2 analytically ! ! D62 D(22,17,18,21) -61.6249 calculate D2E/DX2 analytically ! ! D63 D(23,17,18,19) -58.9726 calculate D2E/DX2 analytically ! ! D64 D(23,17,18,20) 60.9713 calculate D2E/DX2 analytically ! ! D65 D(23,17,18,21) -179.1392 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 0.403539 -0.589046 -0.257217 2 8 0 0.759166 -1.262671 1.713033 3 6 0 1.500066 -0.619779 2.550274 4 6 0 1.648089 -1.067642 3.912735 5 6 0 2.464024 -0.363386 4.811521 6 6 0 3.147163 0.774476 4.435014 7 6 0 3.012478 1.226931 3.110938 8 6 0 2.223422 0.563771 2.196744 9 1 0 2.144611 0.937419 1.183753 10 1 0 3.542925 2.120784 2.795175 11 1 0 3.773310 1.309190 5.139524 12 1 0 2.536134 -0.751554 5.821973 13 6 0 0.945141 -2.261593 4.361472 14 8 0 0.997467 -2.738373 5.491128 15 1 0 0.324250 -2.745513 3.588033 16 6 0 -0.568327 -1.691703 -0.535992 17 6 0 -2.030790 -1.293351 -0.340096 18 6 0 -2.997510 -2.443853 -0.623138 19 1 0 -4.036710 -2.138373 -0.472064 20 1 0 -2.901945 -2.792942 -1.655890 21 1 0 -2.803324 -3.296973 0.034262 22 1 0 -2.164958 -0.945314 0.689120 23 1 0 -2.254995 -0.449253 -0.998091 24 1 0 -0.407094 -2.053394 -1.553910 25 1 0 -0.313619 -2.511883 0.143064 26 35 0 0.310305 0.669527 -2.449817 27 1 0 1.449113 -0.727015 -0.453763 28 1 0 0.088561 0.333816 0.188952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.112374 0.000000 3 C 3.014187 1.289657 0.000000 4 C 4.377951 2.380527 1.441801 0.000000 5 C 5.476187 3.649093 2.471475 1.403404 0.000000 6 C 5.603900 4.154718 2.865157 2.431748 1.379553 7 C 4.631285 3.637262 2.451953 2.787383 2.392048 8 C 3.265407 2.390379 1.431440 2.436625 2.784702 9 H 2.727237 2.653298 2.169720 3.422593 3.867146 10 H 5.149371 4.513105 3.426943 3.873681 3.376504 11 H 6.639538 5.238356 3.948769 3.416271 2.149262 12 H 6.444448 4.505801 3.434358 2.129255 1.084845 13 C 4.941967 2.836664 2.506777 1.456373 2.472396 14 O 6.165697 4.063063 3.659189 2.388718 2.872841 15 H 4.409374 2.429732 2.641634 2.161766 3.427840 16 C 1.496025 2.646586 3.866822 5.009304 6.289314 17 C 2.535523 3.464121 4.612471 5.627759 6.899808 18 C 3.891188 4.578810 5.798791 6.636994 7.980740 19 H 4.707695 5.342465 6.488185 7.258778 8.563083 20 H 4.211848 5.205295 6.464685 7.395204 8.747786 21 H 4.207351 4.432606 5.658344 6.310907 7.692405 22 H 2.760372 3.114420 4.123380 4.994595 6.225777 23 H 2.763374 4.134853 5.169183 6.303386 7.485192 24 H 2.117275 3.557853 4.747298 5.922811 7.184577 25 H 2.090895 2.275126 3.558675 4.488267 5.841731 26 Br 2.529860 4.611310 5.298939 6.729746 7.644111 27 H 1.072796 2.336227 3.006382 4.384281 5.374521 28 H 1.072357 2.306795 2.911620 4.273496 5.243763 6 7 8 9 10 6 C 0.000000 7 C 1.405715 0.000000 8 C 2.430545 1.377731 0.000000 9 H 3.406224 2.133320 1.082578 0.000000 10 H 2.158297 1.086302 2.126852 2.439737 0.000000 11 H 1.083657 2.168131 3.408483 4.294065 2.491533 12 H 2.150762 3.389840 3.869128 4.951667 4.292489 13 C 3.751270 4.243527 3.781896 4.665866 5.329822 14 O 4.251667 5.044721 4.822871 5.777617 6.112195 15 H 4.590920 4.820219 4.061269 4.760070 5.888068 16 C 6.678159 5.885635 4.510973 4.150884 6.521819 17 C 7.340899 6.610297 5.289876 4.973171 7.249314 18 C 8.584845 7.971069 6.652494 6.413990 8.677446 19 H 9.174538 8.593849 7.322116 7.100068 9.287957 20 H 9.296090 8.594325 7.237382 6.888170 9.246244 21 H 8.446989 7.984686 6.697003 6.613129 8.789176 22 H 6.723691 6.114711 4.879359 4.728819 6.812955 23 H 7.758831 6.887669 5.593694 5.102924 7.389847 24 H 7.516436 6.649422 5.276037 4.790716 7.207007 25 H 6.418567 5.818069 4.484844 4.361606 6.585456 26 Br 7.447126 6.207611 5.026105 4.079127 6.329765 27 H 5.388691 4.355354 3.048093 2.436292 4.801001 28 H 5.251502 4.229060 2.939684 2.362479 4.681697 11 12 13 14 15 11 H 0.000000 12 H 2.498601 0.000000 13 C 4.621082 2.635250 0.000000 14 O 4.920538 2.534641 1.227265 0.000000 15 H 5.544705 3.722740 1.103582 2.018673 0.000000 16 C 7.750268 7.137596 5.157569 6.314539 4.349114 17 C 8.395656 7.689046 5.647867 6.727674 4.804704 18 C 9.650783 8.661671 6.357991 7.309639 5.372062 19 H 10.216263 9.205457 6.942413 7.827042 5.989238 20 H 10.371314 9.468811 7.161776 8.141759 6.157053 21 H 9.514860 8.275661 5.817882 6.673487 4.766037 22 H 7.755766 6.963044 4.989135 6.022895 4.223809 23 H 8.780826 8.340238 6.500027 7.611079 5.740892 24 H 8.578158 8.047423 6.071542 7.216269 5.239605 25 H 7.501213 6.593167 4.409318 5.511082 3.511306 26 Br 8.366580 8.683104 7.442321 8.668597 6.936737 27 H 6.390061 6.369229 5.078917 6.292159 4.655724 28 H 6.247951 6.236951 4.987965 6.194959 4.592555 16 17 18 19 20 16 C 0.000000 17 C 1.528352 0.000000 18 C 2.544456 1.529155 0.000000 19 H 3.497612 2.180640 1.093654 0.000000 20 H 2.812947 2.176923 1.094336 1.765672 0.000000 21 H 2.810213 2.179783 1.094394 1.766341 1.766461 22 H 2.146446 1.094722 2.158885 2.505034 3.075053 23 H 2.145243 1.093492 2.161098 2.510844 2.518754 24 H 1.092232 2.165040 2.780116 3.788367 2.604153 25 H 1.094846 2.160311 2.791946 3.792005 3.164595 26 Br 3.163878 3.712754 4.896073 5.540068 4.789318 27 H 2.237732 3.527518 4.769557 5.664497 4.964359 28 H 2.249394 2.723823 4.230693 4.854536 4.703528 21 22 23 24 25 21 H 0.000000 22 H 2.523223 0.000000 23 H 3.078299 1.760927 0.000000 24 H 3.132203 3.057631 2.509370 0.000000 25 H 2.612822 2.485915 3.053787 1.760304 0.000000 26 Br 5.621251 4.311330 3.152768 2.954930 4.151347 27 H 4.992602 3.796754 3.754179 2.532806 2.578600 28 H 4.644303 2.639069 2.741263 2.997000 2.874344 26 27 28 26 Br 0.000000 27 H 2.689135 0.000000 28 H 2.669265 1.841072 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 1.219619 -0.036666 -0.301416 2 8 0 -0.800271 0.579369 -0.353097 3 6 0 -1.783092 -0.220638 -0.113791 4 6 0 -3.142462 0.258231 -0.073955 5 6 0 -4.203652 -0.624505 0.179410 6 6 0 -3.993139 -1.969656 0.401719 7 6 0 -2.673732 -2.453522 0.368978 8 6 0 -1.604066 -1.621191 0.121627 9 1 0 -0.600801 -2.027346 0.099937 10 1 0 -2.487585 -3.509827 0.541085 11 1 0 -4.821743 -2.640167 0.597019 12 1 0 -5.203537 -0.203926 0.194566 13 6 0 -3.418112 1.670516 -0.298651 14 8 0 -4.529813 2.190390 -0.293031 15 1 0 -2.522641 2.288083 -0.484753 16 6 0 1.724629 1.353360 -0.526997 17 6 0 2.114809 2.086997 0.755733 18 6 0 2.617240 3.507042 0.492390 19 1 0 2.885679 4.014532 1.423236 20 1 0 3.504952 3.497910 -0.147496 21 1 0 1.854621 4.112100 -0.007625 22 1 0 1.244334 2.122137 1.418646 23 1 0 2.888038 1.508450 1.268690 24 1 0 2.573450 1.311963 -1.213117 25 1 0 0.923106 1.898265 -1.036240 26 35 0 3.406752 -1.290025 -0.087561 27 1 0 1.007270 -0.677049 -1.135507 28 1 0 1.010949 -0.402117 0.684917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834798 0.2101115 0.1643166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 518 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 758 primitive gaussians, 518 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1095.3366540673 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.84D-06 NBF= 488 NBsUse= 487 1.00D-06 EigRej= 7.59D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385200/Gau-288881.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3152.43317497 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 487 NBasis= 488 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 487 NOA= 66 NOB= 66 NVA= 421 NVB= 421 **** Warning!!: The largest alpha MO coefficient is 0.11814252D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.19D-14 1.15D-09 XBig12= 3.66D+02 1.10D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.19D-14 1.15D-09 XBig12= 8.00D+01 1.85D+00. 84 vectors produced by pass 2 Test12= 3.19D-14 1.15D-09 XBig12= 1.31D+00 1.27D-01. 84 vectors produced by pass 3 Test12= 3.19D-14 1.15D-09 XBig12= 5.80D-03 8.90D-03. 84 vectors produced by pass 4 Test12= 3.19D-14 1.15D-09 XBig12= 1.46D-05 3.59D-04. 80 vectors produced by pass 5 Test12= 3.19D-14 1.15D-09 XBig12= 2.63D-08 1.37D-05. 30 vectors produced by pass 6 Test12= 3.19D-14 1.15D-09 XBig12= 3.41D-11 4.63D-07. 3 vectors produced by pass 7 Test12= 3.19D-14 1.15D-09 XBig12= 4.55D-14 1.71D-08. 1 vectors produced by pass 8 Test12= 3.19D-14 1.15D-09 XBig12= 7.70D-17 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 87 vectors. Isotropic polarizability for W= 0.000000 207.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.61910 -62.27373 -56.09192 -56.09040 -56.09038 Alpha occ. eigenvalues -- -18.98982 -18.97266 -10.12773 -10.12685 -10.11815 Alpha occ. eigenvalues -- -10.07243 -10.06983 -10.06628 -10.06551 -10.06501 Alpha occ. eigenvalues -- -10.05629 -10.05284 -10.05114 -8.49198 -6.31794 Alpha occ. eigenvalues -- -6.31309 -6.31305 -2.42902 -2.42773 -2.42767 Alpha occ. eigenvalues -- -2.42383 -2.42381 -0.91413 -0.88445 -0.73483 Alpha occ. eigenvalues -- -0.70462 -0.64874 -0.63705 -0.61492 -0.56909 Alpha occ. eigenvalues -- -0.53420 -0.53017 -0.48458 -0.47713 -0.44922 Alpha occ. eigenvalues -- -0.39706 -0.37471 -0.36512 -0.35561 -0.34342 Alpha occ. eigenvalues -- -0.34170 -0.32566 -0.31575 -0.30793 -0.29710 Alpha occ. eigenvalues -- -0.29139 -0.28615 -0.26083 -0.25698 -0.25433 Alpha occ. eigenvalues -- -0.24548 -0.23830 -0.23328 -0.21352 -0.17373 Alpha occ. eigenvalues -- -0.14739 -0.13787 -0.12064 -0.11999 -0.11367 Alpha occ. eigenvalues -- -0.09319 Alpha virt. eigenvalues -- 0.05101 0.07155 0.09034 0.09429 0.11151 Alpha virt. eigenvalues -- 0.11233 0.11615 0.11836 0.12168 0.13362 Alpha virt. eigenvalues -- 0.13743 0.13998 0.14495 0.15056 0.15364 Alpha virt. eigenvalues -- 0.15558 0.16064 0.16235 0.16634 0.17430 Alpha virt. eigenvalues -- 0.17726 0.18121 0.18436 0.18986 0.19552 Alpha virt. eigenvalues -- 0.20026 0.20727 0.21281 0.22024 0.22590 Alpha virt. eigenvalues -- 0.23238 0.23313 0.23802 0.24021 0.24924 Alpha virt. eigenvalues -- 0.25227 0.25637 0.26091 0.26325 0.26769 Alpha virt. eigenvalues -- 0.26931 0.28014 0.28753 0.28974 0.29295 Alpha virt. eigenvalues -- 0.29742 0.30007 0.30304 0.30577 0.31529 Alpha virt. eigenvalues -- 0.31836 0.32455 0.32859 0.33362 0.33655 Alpha virt. eigenvalues -- 0.34257 0.34683 0.35126 0.35529 0.36150 Alpha virt. eigenvalues -- 0.36973 0.37186 0.37660 0.38120 0.38734 Alpha virt. eigenvalues -- 0.38965 0.39093 0.39802 0.40208 0.41376 Alpha virt. eigenvalues -- 0.41616 0.41755 0.42860 0.43436 0.44229 Alpha virt. eigenvalues -- 0.45374 0.45738 0.46508 0.47366 0.48302 Alpha virt. eigenvalues -- 0.49037 0.49360 0.50001 0.50879 0.51287 Alpha virt. eigenvalues -- 0.52133 0.52477 0.53951 0.54825 0.55081 Alpha virt. eigenvalues -- 0.55849 0.56617 0.57746 0.58413 0.59641 Alpha virt. eigenvalues -- 0.60512 0.61010 0.61750 0.62521 0.63243 Alpha virt. eigenvalues -- 0.63665 0.64312 0.64543 0.65194 0.65849 Alpha virt. eigenvalues -- 0.66175 0.66629 0.66941 0.67926 0.68377 Alpha virt. eigenvalues -- 0.69401 0.69680 0.70538 0.71579 0.72287 Alpha virt. eigenvalues -- 0.72682 0.73009 0.73736 0.74871 0.75691 Alpha virt. eigenvalues -- 0.75945 0.76379 0.77022 0.77363 0.77847 Alpha virt. eigenvalues -- 0.79902 0.80194 0.80446 0.82190 0.82304 Alpha virt. eigenvalues -- 0.82740 0.83324 0.84035 0.84324 0.85424 Alpha virt. eigenvalues -- 0.85796 0.86454 0.87411 0.88615 0.89593 Alpha virt. eigenvalues -- 0.90289 0.91276 0.91540 0.91937 0.92659 Alpha virt. eigenvalues -- 0.93108 0.94196 0.95896 0.97606 0.98570 Alpha virt. eigenvalues -- 0.99008 0.99524 1.00422 1.01809 1.02789 Alpha virt. eigenvalues -- 1.03794 1.04003 1.05442 1.06984 1.07272 Alpha virt. eigenvalues -- 1.09071 1.09633 1.11485 1.15466 1.15988 Alpha virt. eigenvalues -- 1.18001 1.18171 1.19056 1.20008 1.21120 Alpha virt. eigenvalues -- 1.22840 1.23927 1.25160 1.26134 1.26882 Alpha virt. eigenvalues -- 1.28181 1.29359 1.29652 1.31026 1.31456 Alpha virt. eigenvalues -- 1.32775 1.33414 1.34912 1.35373 1.36984 Alpha virt. eigenvalues -- 1.37085 1.38324 1.40541 1.40955 1.42632 Alpha virt. eigenvalues -- 1.43543 1.44135 1.44939 1.45945 1.47810 Alpha virt. eigenvalues -- 1.49354 1.49785 1.51748 1.52368 1.55743 Alpha virt. eigenvalues -- 1.56766 1.58841 1.59035 1.60153 1.62184 Alpha virt. eigenvalues -- 1.63510 1.65378 1.66841 1.69135 1.71233 Alpha virt. eigenvalues -- 1.73340 1.75691 1.77252 1.78921 1.81534 Alpha virt. eigenvalues -- 1.82360 1.83304 1.84420 1.85730 1.86986 Alpha virt. eigenvalues -- 1.88764 1.90964 1.92086 1.93290 1.94305 Alpha virt. eigenvalues -- 1.96191 1.99429 2.00779 2.02901 2.04469 Alpha virt. eigenvalues -- 2.05659 2.06292 2.06715 2.07234 2.08364 Alpha virt. eigenvalues -- 2.09886 2.13097 2.14672 2.15299 2.16977 Alpha virt. eigenvalues -- 2.19675 2.20497 2.20993 2.21808 2.23745 Alpha virt. eigenvalues -- 2.26597 2.27197 2.29710 2.30313 2.32908 Alpha virt. eigenvalues -- 2.33717 2.36143 2.38161 2.38830 2.42533 Alpha virt. eigenvalues -- 2.43684 2.44074 2.46669 2.48354 2.50010 Alpha virt. eigenvalues -- 2.50937 2.53139 2.54941 2.57625 2.58726 Alpha virt. eigenvalues -- 2.62797 2.63331 2.64977 2.67092 2.72941 Alpha virt. eigenvalues -- 2.74346 2.75328 2.76599 2.77618 2.78773 Alpha virt. eigenvalues -- 2.79609 2.81844 2.84279 2.85450 2.86379 Alpha virt. eigenvalues -- 2.86660 2.87584 2.88958 2.89866 2.92978 Alpha virt. eigenvalues -- 2.94206 2.95575 2.97403 2.98037 3.00044 Alpha virt. eigenvalues -- 3.02803 3.03813 3.05013 3.06704 3.08005 Alpha virt. eigenvalues -- 3.17911 3.20153 3.21313 3.22074 3.22347 Alpha virt. eigenvalues -- 3.23896 3.25141 3.27484 3.30308 3.32551 Alpha virt. eigenvalues -- 3.33467 3.34538 3.36594 3.38290 3.39270 Alpha virt. eigenvalues -- 3.39742 3.40466 3.42157 3.42806 3.43525 Alpha virt. eigenvalues -- 3.46699 3.48010 3.48142 3.48983 3.50938 Alpha virt. eigenvalues -- 3.51919 3.52901 3.54697 3.56656 3.57691 Alpha virt. eigenvalues -- 3.59942 3.60780 3.61572 3.62703 3.64055 Alpha virt. eigenvalues -- 3.65742 3.67989 3.69111 3.69388 3.70912 Alpha virt. eigenvalues -- 3.71131 3.73044 3.73561 3.73853 3.74256 Alpha virt. eigenvalues -- 3.75005 3.75945 3.77501 3.79319 3.80526 Alpha virt. eigenvalues -- 3.82219 3.85492 3.87932 3.88235 3.89688 Alpha virt. eigenvalues -- 3.89983 3.91553 3.93531 3.98816 4.00825 Alpha virt. eigenvalues -- 4.03897 4.06668 4.09302 4.11307 4.15952 Alpha virt. eigenvalues -- 4.18700 4.24559 4.25093 4.26764 4.31170 Alpha virt. eigenvalues -- 4.33164 4.34143 4.35312 4.39926 4.47303 Alpha virt. eigenvalues -- 4.56479 4.60566 4.71181 4.72715 4.77112 Alpha virt. eigenvalues -- 4.91817 5.00709 5.17023 5.25316 5.33968 Alpha virt. eigenvalues -- 5.38483 5.59894 6.13367 6.19199 6.39347 Alpha virt. eigenvalues -- 6.42102 6.42999 6.48891 6.50821 6.92004 Alpha virt. eigenvalues -- 6.94249 6.99031 7.05132 7.14046 7.17958 Alpha virt. eigenvalues -- 7.18669 7.34761 7.37450 7.48060 7.50944 Alpha virt. eigenvalues -- 7.75129 7.79041 7.87667 23.83416 23.99325 Alpha virt. eigenvalues -- 24.01465 24.07829 24.12947 24.13894 24.17591 Alpha virt. eigenvalues -- 24.18734 24.26875 24.28370 24.29456 48.19770 Alpha virt. eigenvalues -- 50.12790 50.24325 289.96551 290.00369 290.08525 Alpha virt. eigenvalues -- 1021.01032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.982451 0.074317 -0.058769 -0.153408 -0.081865 0.037185 2 O 0.074317 8.682266 0.700428 -0.380288 -0.158306 -0.005788 3 C -0.058769 0.700428 8.630670 -0.201578 -1.197369 0.135408 4 C -0.153408 -0.380288 -0.201578 7.710198 0.960224 -0.673330 5 C -0.081865 -0.158306 -1.197369 0.960224 9.176378 -0.917386 6 C 0.037185 -0.005788 0.135408 -0.673330 -0.917386 6.560285 7 C -0.095321 -0.042863 -1.102739 0.765698 0.529674 -0.410496 8 C 0.184950 -0.089701 -0.955703 -2.271590 -1.312566 1.046703 9 H -0.002551 0.003329 -0.115744 -0.002405 -0.015086 0.030867 10 H 0.001190 -0.000801 -0.010617 -0.012685 0.004469 -0.050173 11 H -0.000005 0.000185 0.002259 0.027415 -0.081969 0.428516 12 H 0.000001 -0.000525 0.010551 0.031098 0.334776 -0.073148 13 C 0.051937 -0.054419 0.054705 0.017821 -0.822261 0.076165 14 O -0.000800 -0.001265 0.058308 0.035082 -0.217642 0.064435 15 H 0.003549 -0.002471 0.119688 -0.261701 -0.111332 0.009383 16 C -0.744596 -0.078060 0.086853 0.021874 0.047211 -0.007723 17 C 0.129546 -0.026096 -0.002101 0.011594 0.001746 0.000420 18 C -0.137956 -0.001694 -0.013177 -0.005495 0.000582 0.000302 19 H 0.002378 0.000062 -0.000089 0.000030 -0.000005 0.000001 20 H -0.009497 0.000025 0.000051 0.000209 0.000011 -0.000001 21 H 0.000933 -0.000419 0.001171 -0.001000 -0.000057 0.000002 22 H -0.030377 0.003409 0.006184 0.000106 -0.000004 -0.000006 23 H -0.008998 -0.000861 0.001367 -0.000836 -0.000063 -0.000010 24 H -0.034191 0.006120 0.002898 -0.001486 -0.000177 0.000079 25 H -0.053105 -0.024849 -0.007735 -0.009021 -0.001604 -0.000355 26 Br 0.171041 0.024207 -0.008083 0.009867 -0.000600 -0.001047 27 H 0.424430 -0.030643 -0.038099 -0.008095 -0.000498 0.001826 28 H 0.480753 -0.039389 -0.030870 -0.021822 -0.003140 0.002769 7 8 9 10 11 12 1 C -0.095321 0.184950 -0.002551 0.001190 -0.000005 0.000001 2 O -0.042863 -0.089701 0.003329 -0.000801 0.000185 -0.000525 3 C -1.102739 -0.955703 -0.115744 -0.010617 0.002259 0.010551 4 C 0.765698 -2.271590 -0.002405 -0.012685 0.027415 0.031098 5 C 0.529674 -1.312566 -0.015086 0.004469 -0.081969 0.334776 6 C -0.410496 1.046703 0.030867 -0.050173 0.428516 -0.073148 7 C 6.833263 -0.749375 -0.005164 0.364983 -0.058550 0.024383 8 C -0.749375 10.005634 0.449565 0.025689 0.006560 -0.009956 9 H -0.005164 0.449565 0.576179 -0.007846 -0.000434 0.000119 10 H 0.364983 0.025689 -0.007846 0.631489 -0.006054 -0.000567 11 H -0.058550 0.006560 -0.000434 -0.006054 0.629463 -0.006057 12 H 0.024383 -0.009956 0.000119 -0.000567 -0.006057 0.579822 13 C 0.129346 -0.526295 0.002943 -0.000985 0.004959 0.009774 14 O -0.008413 0.032673 0.000008 0.000011 0.000110 0.005163 15 H -0.003699 0.053059 0.000023 0.000001 0.000037 0.000284 16 C 0.007080 -0.102503 -0.007381 -0.000036 -0.000031 -0.000136 17 C -0.001136 0.001998 0.000611 0.000023 0.000001 -0.000000 18 C 0.000711 0.020763 -0.000153 0.000002 -0.000000 -0.000003 19 H 0.000012 0.000117 0.000000 0.000000 -0.000000 0.000000 20 H -0.000002 -0.000218 0.000000 -0.000000 0.000000 0.000000 21 H -0.000046 -0.000224 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000198 -0.003219 0.000005 -0.000000 -0.000000 0.000000 23 H -0.000068 -0.000205 -0.000001 -0.000000 -0.000000 -0.000000 24 H -0.000720 -0.002755 0.000027 0.000000 -0.000000 0.000000 25 H 0.002885 0.019327 -0.000064 0.000001 0.000000 -0.000001 26 Br 0.001365 0.000254 0.002067 -0.000074 -0.000004 0.000009 27 H 0.000758 0.040102 -0.001769 0.000041 -0.000000 -0.000002 28 H -0.009741 0.055710 -0.001887 0.000058 -0.000000 -0.000003 13 14 15 16 17 18 1 C 0.051937 -0.000800 0.003549 -0.744596 0.129546 -0.137956 2 O -0.054419 -0.001265 -0.002471 -0.078060 -0.026096 -0.001694 3 C 0.054705 0.058308 0.119688 0.086853 -0.002101 -0.013177 4 C 0.017821 0.035082 -0.261701 0.021874 0.011594 -0.005495 5 C -0.822261 -0.217642 -0.111332 0.047211 0.001746 0.000582 6 C 0.076165 0.064435 0.009383 -0.007723 0.000420 0.000302 7 C 0.129346 -0.008413 -0.003699 0.007080 -0.001136 0.000711 8 C -0.526295 0.032673 0.053059 -0.102503 0.001998 0.020763 9 H 0.002943 0.000008 0.000023 -0.007381 0.000611 -0.000153 10 H -0.000985 0.000011 0.000001 -0.000036 0.000023 0.000002 11 H 0.004959 0.000110 0.000037 -0.000031 0.000001 -0.000000 12 H 0.009774 0.005163 0.000284 -0.000136 -0.000000 -0.000003 13 C 6.141304 0.304805 0.557890 -0.059110 0.002803 -0.007863 14 O 0.304805 8.316515 -0.078260 0.000533 0.000009 0.000134 15 H 0.557890 -0.078260 0.627549 -0.003438 -0.000577 0.000052 16 C -0.059110 0.000533 -0.003438 6.346853 -0.136967 0.162485 17 C 0.002803 0.000009 -0.000577 -0.136967 5.392001 0.021485 18 C -0.007863 0.000134 0.000052 0.162485 0.021485 5.332856 19 H 0.000012 0.000000 -0.000001 0.017013 -0.033914 0.389154 20 H -0.000031 -0.000000 0.000000 -0.004952 -0.067263 0.448346 21 H 0.000337 -0.000002 0.000011 -0.013499 -0.049871 0.429143 22 H -0.000013 0.000006 -0.000013 -0.060850 0.450752 -0.030731 23 H 0.000211 -0.000000 0.000002 -0.043098 0.436598 -0.041333 24 H 0.000141 -0.000000 -0.000010 0.383338 -0.006441 -0.011560 25 H 0.000805 0.000011 0.000169 0.490369 -0.082168 -0.002238 26 Br 0.001241 0.000001 0.000006 -0.076236 -0.032577 -0.003536 27 H -0.002048 0.000001 -0.000001 -0.015754 0.000930 -0.000122 28 H -0.002071 0.000002 -0.000003 -0.078839 0.002257 -0.000959 19 20 21 22 23 24 1 C 0.002378 -0.009497 0.000933 -0.030377 -0.008998 -0.034191 2 O 0.000062 0.000025 -0.000419 0.003409 -0.000861 0.006120 3 C -0.000089 0.000051 0.001171 0.006184 0.001367 0.002898 4 C 0.000030 0.000209 -0.001000 0.000106 -0.000836 -0.001486 5 C -0.000005 0.000011 -0.000057 -0.000004 -0.000063 -0.000177 6 C 0.000001 -0.000001 0.000002 -0.000006 -0.000010 0.000079 7 C 0.000012 -0.000002 -0.000046 -0.000198 -0.000068 -0.000720 8 C 0.000117 -0.000218 -0.000224 -0.003219 -0.000205 -0.002755 9 H 0.000000 0.000000 0.000000 0.000005 -0.000001 0.000027 10 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C 0.000012 -0.000031 0.000337 -0.000013 0.000211 0.000141 14 O 0.000000 -0.000000 -0.000002 0.000006 -0.000000 -0.000000 15 H -0.000001 0.000000 0.000011 -0.000013 0.000002 -0.000010 16 C 0.017013 -0.004952 -0.013499 -0.060850 -0.043098 0.383338 17 C -0.033914 -0.067263 -0.049871 0.450752 0.436598 -0.006441 18 C 0.389154 0.448346 0.429143 -0.030731 -0.041333 -0.011560 19 H 0.602732 -0.031670 -0.031853 -0.006048 -0.005641 -0.000296 20 H -0.031670 0.588812 -0.038792 0.008267 -0.006564 0.004073 21 H -0.031853 -0.038792 0.590064 -0.006796 0.007728 0.000383 22 H -0.006048 0.008267 -0.006796 0.603876 -0.039593 0.008577 23 H -0.005641 -0.006564 0.007728 -0.039593 0.567727 -0.006180 24 H -0.000296 0.004073 0.000383 0.008577 -0.006180 0.587457 25 H -0.000313 -0.000272 0.004361 -0.007142 0.007890 -0.042455 26 Br -0.000109 0.000817 -0.000102 0.000695 0.006943 -0.009962 27 H 0.000010 0.000011 0.000003 0.000120 0.000124 -0.002770 28 H -0.000031 0.000067 0.000036 0.003717 0.000656 0.005747 25 26 27 28 1 C -0.053105 0.171041 0.424430 0.480753 2 O -0.024849 0.024207 -0.030643 -0.039389 3 C -0.007735 -0.008083 -0.038099 -0.030870 4 C -0.009021 0.009867 -0.008095 -0.021822 5 C -0.001604 -0.000600 -0.000498 -0.003140 6 C -0.000355 -0.001047 0.001826 0.002769 7 C 0.002885 0.001365 0.000758 -0.009741 8 C 0.019327 0.000254 0.040102 0.055710 9 H -0.000064 0.002067 -0.001769 -0.001887 10 H 0.000001 -0.000074 0.000041 0.000058 11 H 0.000000 -0.000004 -0.000000 -0.000000 12 H -0.000001 0.000009 -0.000002 -0.000003 13 C 0.000805 0.001241 -0.002048 -0.002071 14 O 0.000011 0.000001 0.000001 0.000002 15 H 0.000169 0.000006 -0.000001 -0.000003 16 C 0.490369 -0.076236 -0.015754 -0.078839 17 C -0.082168 -0.032577 0.000930 0.002257 18 C -0.002238 -0.003536 -0.000122 -0.000959 19 H -0.000313 -0.000109 0.000010 -0.000031 20 H -0.000272 0.000817 0.000011 0.000067 21 H 0.004361 -0.000102 0.000003 0.000036 22 H -0.007142 0.000695 0.000120 0.003717 23 H 0.007890 0.006943 0.000124 0.000656 24 H -0.042455 -0.009962 -0.002770 0.005747 25 H 0.566416 0.007417 -0.003805 0.002732 26 Br 0.007417 35.607321 -0.034047 -0.038949 27 H -0.003805 -0.034047 0.522820 -0.028426 28 H 0.002732 -0.038949 -0.028426 0.526226 Mulliken charges: 1 1 C -0.133224 2 O -0.555908 3 C -0.067866 4 C 0.413522 5 C -0.133139 6 C -0.254883 7 C -0.171626 8 C 0.081204 9 H 0.094741 10 H 0.061881 11 H 0.053599 12 H 0.094416 13 C 0.117895 14 O -0.511426 15 H 0.089801 16 C -0.130403 17 C -0.013662 18 C -0.549195 19 H 0.098447 20 H 0.108574 21 H 0.108489 22 H 0.099277 23 H 0.124204 24 H 0.120161 25 H 0.132745 26 Br -0.627927 27 H 0.174902 28 H 0.175402 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217080 2 O -0.555908 3 C -0.067866 4 C 0.413522 5 C -0.038724 6 C -0.201283 7 C -0.109744 8 C 0.175944 13 C 0.207696 14 O -0.511426 16 C 0.122502 17 C 0.209819 18 C -0.233684 26 Br -0.627927 APT charges: 1 1 C 1.352216 2 O -1.400405 3 C 0.867779 4 C -0.665367 5 C 0.174170 6 C -0.420779 7 C 0.270550 8 C -0.211528 9 H 0.032664 10 H 0.000918 11 H -0.002148 12 H 0.032334 13 C 1.073723 14 O -0.965260 15 H -0.019732 16 C -0.019389 17 C 0.093167 18 C 0.094210 19 H -0.053498 20 H -0.033450 21 H -0.030265 22 H -0.035696 23 H -0.012174 24 H -0.022171 25 H 0.011513 26 Br -0.978803 27 H -0.064923 28 H -0.067654 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.219639 2 O -1.400405 3 C 0.867779 4 C -0.665367 5 C 0.206504 6 C -0.422927 7 C 0.271468 8 C -0.178864 13 C 1.053991 14 O -0.965260 16 C -0.030048 17 C 0.045297 18 C -0.023003 26 Br -0.978803 Electronic spatial extent (au): = 6010.3348 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8119 Y= 0.4328 Z= 0.5064 Tot= 1.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -176.5822 YY= -118.6281 ZZ= -104.5239 XY= 25.7554 XZ= -1.8337 YZ= 0.3954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3375 YY= 14.6166 ZZ= 28.7208 XY= 25.7554 XZ= -1.8337 YZ= 0.3954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 150.9990 YYY= -49.5889 ZZZ= -8.0897 XYY= 49.6007 XXY= -37.0901 XXZ= 10.8677 XZZ= 37.7628 YZZ= -2.0975 YYZ= 2.4685 XYZ= -5.8493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6790.2271 YYYY= -2135.9922 ZZZZ= -243.4415 XXXY= 364.6931 XXXZ= -52.9681 YYYX= -60.0434 YYYZ= -8.1828 ZZZX= 7.7461 ZZZY= 8.4034 XXYY= -1567.5723 XXZZ= -1003.5647 YYZZ= -389.2910 XXYZ= 10.4070 YYXZ= -22.7553 ZZXY= -62.7232 N-N= 1.095336654067D+03 E-N=-9.710560416864D+03 KE= 3.147190179739D+03 Exact polarizability: 286.320 -17.563 214.660 -3.460 -10.324 121.513 Approx polarizability: 390.278 -47.668 330.260 -3.422 -24.369 193.438 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 --- -346.9429 -0.0043 0.0090 0.0105 1.1139 1.9161 Low frequencies --- 4.3978 17.9001 21.5636 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 368.6049570 48.4138706 204.0069769 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 -- -346.9429 17.8993 21.5616 Red. masses -- 8.9485 7.1147 4.3735 Frc consts -- 0.6346 0.0013 0.0012 IR Inten -- 1169.7124 1.9253 0.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.73 -0.26 0.02 0.01 -0.03 -0.09 -0.01 0.03 0.10 2 8 -0.14 0.01 -0.01 0.01 -0.05 -0.22 -0.01 0.05 0.20 3 6 -0.07 0.05 -0.01 0.01 -0.03 -0.15 -0.01 0.01 0.08 4 6 -0.09 -0.00 0.01 0.03 0.01 0.03 -0.02 -0.01 0.02 5 6 -0.06 -0.02 0.01 0.03 0.03 0.09 -0.02 -0.05 -0.12 6 6 -0.03 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.07 -0.21 7 6 -0.01 -0.00 0.00 -0.01 -0.03 -0.18 -0.00 -0.04 -0.14 8 6 -0.04 0.01 -0.00 -0.01 -0.05 -0.24 -0.00 0.00 0.00 9 1 -0.02 0.04 -0.02 -0.02 -0.08 -0.37 0.01 0.02 0.06 10 1 -0.01 -0.00 0.00 -0.02 -0.04 -0.26 0.01 -0.05 -0.20 11 1 -0.02 -0.03 0.01 0.01 0.02 0.03 -0.02 -0.10 -0.32 12 1 -0.08 -0.05 0.02 0.04 0.06 0.23 -0.03 -0.07 -0.16 13 6 -0.05 -0.02 0.01 0.05 0.04 0.17 -0.03 -0.00 0.11 14 8 -0.04 0.03 -0.00 0.07 0.07 0.33 -0.04 -0.02 0.08 15 1 -0.02 -0.05 0.01 0.05 0.02 0.11 -0.03 0.03 0.23 16 6 0.17 -0.06 0.01 0.01 -0.04 -0.11 -0.00 0.00 -0.02 17 6 0.05 0.00 0.01 -0.11 0.02 -0.11 0.14 0.06 -0.09 18 6 -0.01 0.02 0.00 -0.11 0.02 -0.13 0.16 0.03 -0.22 19 1 -0.05 0.04 0.00 -0.19 0.07 -0.14 0.26 0.08 -0.27 20 1 0.01 0.04 0.02 -0.06 0.01 -0.07 0.10 -0.03 -0.30 21 1 -0.02 -0.02 -0.03 -0.09 -0.01 -0.22 0.13 0.03 -0.19 22 1 0.01 -0.05 -0.05 -0.16 0.04 -0.18 0.20 0.13 -0.02 23 1 0.06 0.07 0.08 -0.13 0.06 -0.03 0.16 0.07 -0.13 24 1 0.11 0.30 -0.10 0.06 -0.05 -0.04 -0.07 -0.05 -0.09 25 1 -0.10 -0.34 0.14 0.04 -0.07 -0.20 -0.04 -0.00 0.03 26 35 -0.05 0.04 -0.01 0.01 0.00 0.11 -0.02 -0.00 0.03 27 1 0.10 -0.01 -0.01 0.07 -0.06 -0.09 -0.08 -0.02 0.15 28 1 0.01 0.01 -0.03 -0.06 -0.00 -0.10 0.04 0.08 0.13 4 5 6 A A A Frequencies -- 38.9636 51.7582 83.9706 Red. masses -- 5.0794 5.7127 1.6612 Frc consts -- 0.0045 0.0090 0.0069 IR Inten -- 1.9339 1.9512 1.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.06 -0.05 -0.05 -0.00 -0.01 0.02 0.01 2 8 -0.04 0.07 -0.17 -0.06 -0.13 -0.06 -0.00 -0.01 -0.03 3 6 0.01 0.03 -0.10 -0.09 -0.09 -0.03 -0.00 -0.01 -0.02 4 6 -0.01 -0.02 -0.02 -0.06 -0.02 -0.01 -0.00 -0.00 -0.01 5 6 0.04 -0.06 0.08 -0.10 0.03 0.02 -0.00 0.01 0.01 6 6 0.11 -0.05 0.10 -0.16 0.03 0.03 -0.00 0.01 0.02 7 6 0.13 0.01 0.01 -0.19 -0.04 0.01 -0.01 -0.00 -0.01 8 6 0.08 0.04 -0.09 -0.15 -0.09 -0.02 -0.01 -0.01 -0.03 9 1 0.09 0.08 -0.15 -0.17 -0.14 -0.04 -0.01 -0.01 -0.04 10 1 0.19 0.02 0.02 -0.23 -0.05 0.02 -0.01 -0.00 -0.01 11 1 0.15 -0.08 0.17 -0.19 0.07 0.06 -0.00 0.01 0.03 12 1 0.03 -0.10 0.14 -0.08 0.08 0.04 0.00 0.01 0.03 13 6 -0.09 -0.04 -0.04 0.00 -0.01 -0.02 0.00 -0.00 -0.01 14 8 -0.11 -0.09 0.02 0.03 0.05 0.00 0.00 0.00 -0.00 15 1 -0.13 -0.01 -0.12 0.03 -0.06 -0.04 -0.00 -0.01 -0.03 16 6 0.02 0.07 0.00 -0.08 -0.04 0.02 -0.00 0.02 0.02 17 6 0.14 -0.02 0.02 0.11 -0.12 0.00 0.18 -0.04 -0.01 18 6 0.29 -0.07 0.06 0.22 -0.15 -0.00 -0.12 0.07 0.00 19 1 0.37 -0.13 0.08 0.36 -0.21 -0.01 0.08 0.00 -0.02 20 1 0.27 -0.14 0.04 0.16 -0.22 -0.09 -0.31 0.29 -0.26 21 1 0.34 0.04 0.11 0.23 -0.06 0.09 -0.36 0.00 0.30 22 1 0.17 0.04 0.05 0.19 -0.06 0.10 0.33 -0.23 0.20 23 1 0.10 -0.13 -0.03 0.12 -0.20 -0.10 0.39 0.03 -0.24 24 1 -0.02 0.07 -0.05 -0.18 -0.00 -0.11 -0.10 0.04 -0.10 25 1 0.02 0.14 0.08 -0.15 -0.00 0.16 -0.06 0.05 0.15 26 35 -0.10 0.01 0.03 0.09 0.11 0.01 -0.00 -0.01 0.01 27 1 -0.00 0.11 -0.08 0.01 -0.07 -0.01 0.01 0.02 0.01 28 1 -0.10 0.07 -0.07 -0.03 -0.08 -0.00 -0.01 0.01 0.01 7 8 9 A A A Frequencies -- 109.6424 119.1849 133.4208 Red. masses -- 12.5130 4.4939 4.9983 Frc consts -- 0.0886 0.0376 0.0524 IR Inten -- 2.0999 0.3814 2.2504 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.00 -0.01 -0.02 -0.10 0.04 0.11 0.13 2 8 -0.10 0.15 -0.00 -0.02 0.02 -0.12 -0.03 -0.09 -0.12 3 6 -0.12 0.15 -0.04 -0.01 0.04 -0.01 -0.03 -0.08 -0.08 4 6 -0.15 0.09 0.02 -0.02 0.00 -0.12 -0.03 -0.06 -0.12 5 6 -0.10 0.03 0.09 -0.02 -0.04 -0.23 -0.04 -0.03 -0.08 6 6 -0.04 0.04 0.06 0.01 -0.01 -0.13 -0.07 -0.01 0.02 7 6 -0.03 0.09 -0.07 0.04 0.06 0.18 -0.07 -0.03 0.09 8 6 -0.08 0.14 -0.12 0.03 0.08 0.24 -0.05 -0.06 0.04 9 1 -0.07 0.18 -0.21 0.05 0.13 0.44 -0.05 -0.07 0.10 10 1 0.03 0.09 -0.13 0.07 0.09 0.35 -0.08 -0.01 0.20 11 1 -0.00 0.01 0.11 0.00 -0.04 -0.22 -0.08 0.01 0.05 12 1 -0.11 -0.00 0.15 -0.04 -0.07 -0.37 -0.04 -0.01 -0.11 13 6 -0.34 0.05 -0.02 -0.04 0.02 0.05 0.02 -0.05 -0.09 14 8 -0.42 -0.11 0.01 -0.05 0.01 0.19 0.06 0.04 0.15 15 1 -0.44 0.17 -0.11 -0.06 0.06 0.12 0.03 -0.11 -0.26 16 6 0.06 0.01 0.01 0.01 -0.03 -0.08 0.01 0.14 0.15 17 6 -0.01 0.04 0.01 0.01 -0.09 -0.05 0.01 0.23 0.10 18 6 -0.00 0.04 -0.00 -0.03 -0.06 0.05 0.08 0.19 -0.04 19 1 -0.06 0.07 -0.00 -0.01 -0.14 0.08 0.06 0.28 -0.09 20 1 0.03 0.03 0.05 -0.05 0.01 0.02 0.11 0.07 0.00 21 1 0.02 0.02 -0.06 -0.06 -0.04 0.13 0.13 0.16 -0.15 22 1 -0.04 0.05 -0.04 0.02 -0.16 -0.03 0.01 0.34 0.09 23 1 -0.03 0.06 0.06 0.03 -0.11 -0.10 -0.02 0.25 0.17 24 1 0.09 -0.02 0.05 0.01 -0.02 -0.08 -0.00 0.15 0.13 25 1 0.09 0.00 -0.06 0.01 -0.00 -0.07 -0.02 0.09 0.14 26 35 0.23 -0.12 0.01 0.02 0.01 0.02 0.01 -0.06 -0.03 27 1 0.05 0.03 -0.01 -0.00 -0.03 -0.10 0.10 0.12 0.12 28 1 0.04 0.01 -0.00 -0.02 -0.02 -0.11 0.02 0.09 0.12 10 11 12 A A A Frequencies -- 161.2366 186.9629 231.8233 Red. masses -- 3.3413 3.7865 1.7945 Frc consts -- 0.0512 0.0780 0.0568 IR Inten -- 10.5284 8.0830 13.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.07 -0.06 -0.11 0.21 0.01 -0.01 -0.00 2 8 -0.03 -0.05 -0.14 0.02 0.00 -0.15 -0.06 0.04 0.00 3 6 -0.01 -0.02 0.03 0.02 0.04 -0.06 -0.04 0.02 -0.00 4 6 -0.00 -0.00 0.11 0.02 0.03 -0.02 -0.05 -0.01 0.00 5 6 -0.02 -0.01 0.01 0.03 0.01 -0.03 -0.02 -0.06 0.01 6 6 -0.04 -0.02 -0.05 0.05 0.02 -0.00 0.05 -0.05 0.01 7 6 -0.04 -0.02 0.01 0.06 0.04 0.02 0.06 -0.01 0.00 8 6 -0.02 -0.02 0.06 0.04 0.05 -0.01 0.02 0.03 -0.01 9 1 -0.02 -0.03 0.06 0.04 0.06 -0.02 0.04 0.08 -0.02 10 1 -0.05 -0.02 -0.00 0.08 0.05 0.06 0.10 -0.00 0.00 11 1 -0.05 -0.02 -0.10 0.06 0.02 0.01 0.07 -0.09 0.02 12 1 -0.02 0.00 0.01 0.03 0.00 -0.02 -0.04 -0.11 0.02 13 6 0.03 0.03 0.26 -0.02 0.05 0.11 0.01 0.00 0.00 14 8 0.00 -0.03 -0.19 -0.05 -0.02 -0.05 0.06 0.11 -0.02 15 1 0.09 0.11 0.82 -0.02 0.13 0.38 0.07 -0.07 0.02 16 6 0.01 0.09 -0.03 -0.02 -0.14 0.20 -0.07 0.01 0.01 17 6 0.01 0.06 -0.01 0.00 -0.04 0.13 -0.10 0.02 0.01 18 6 0.04 0.07 0.04 -0.05 -0.07 -0.15 0.01 -0.03 -0.02 19 1 0.03 0.03 0.07 -0.01 0.13 -0.27 0.54 -0.20 -0.07 20 1 0.05 0.08 0.06 -0.08 -0.18 -0.20 -0.28 -0.10 -0.43 21 1 0.06 0.10 0.05 -0.09 -0.20 -0.24 -0.10 0.18 0.41 22 1 0.01 0.06 -0.02 0.03 0.04 0.16 -0.11 0.09 -0.01 23 1 -0.00 0.04 -0.02 0.04 0.05 0.17 -0.14 -0.02 0.04 24 1 0.00 0.12 -0.04 -0.01 -0.18 0.22 -0.06 0.06 0.02 25 1 -0.01 0.08 -0.01 0.01 -0.13 0.16 -0.09 -0.03 0.00 26 35 0.01 -0.03 0.01 -0.00 0.03 -0.03 0.02 -0.01 0.00 27 1 0.07 0.08 -0.09 -0.03 -0.12 0.21 -0.01 0.00 -0.01 28 1 0.00 0.05 -0.09 -0.11 -0.10 0.21 -0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 240.5511 259.0722 294.8686 Red. masses -- 2.1117 3.4564 2.2677 Frc consts -- 0.0720 0.1367 0.1162 IR Inten -- 2.6868 2.1952 3.9083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.01 -0.00 -0.02 -0.05 0.00 0.20 2 8 -0.09 0.05 0.00 -0.02 -0.03 -0.15 -0.03 0.00 -0.06 3 6 -0.07 0.02 -0.01 0.00 0.03 0.12 -0.02 0.00 -0.01 4 6 -0.09 -0.03 -0.00 0.01 0.04 0.23 -0.03 -0.01 0.02 5 6 -0.04 -0.09 0.01 0.01 0.02 0.14 -0.02 -0.02 0.03 6 6 0.04 -0.08 0.02 -0.01 -0.04 -0.17 -0.01 -0.03 -0.01 7 6 0.06 -0.02 0.01 0.00 -0.02 -0.11 -0.00 -0.01 -0.01 8 6 0.01 0.03 -0.02 0.02 0.04 0.18 -0.01 0.01 0.01 9 1 0.03 0.09 -0.03 0.03 0.05 0.20 -0.01 0.01 0.02 10 1 0.11 -0.01 0.01 -0.01 -0.05 -0.28 0.01 -0.01 -0.03 11 1 0.08 -0.12 0.04 -0.02 -0.09 -0.43 -0.00 -0.04 -0.03 12 1 -0.07 -0.15 0.02 0.01 0.01 0.13 -0.02 -0.03 0.04 13 6 0.01 -0.00 0.01 -0.01 -0.02 -0.13 -0.01 -0.01 -0.01 14 8 0.08 0.14 -0.03 0.00 0.02 0.01 0.01 0.03 -0.01 15 1 0.09 -0.11 0.05 -0.05 -0.11 -0.62 0.01 -0.04 -0.03 16 6 -0.03 0.00 0.01 -0.01 0.00 0.05 0.12 -0.09 -0.09 17 6 0.07 -0.04 -0.00 0.01 -0.00 0.04 0.02 0.02 -0.11 18 6 -0.02 -0.01 -0.00 -0.01 -0.01 -0.03 0.02 0.05 0.10 19 1 -0.51 0.18 0.03 -0.02 0.06 -0.07 0.04 -0.15 0.21 20 1 0.26 0.03 0.38 -0.00 -0.05 -0.03 0.01 0.19 0.09 21 1 0.10 -0.20 -0.43 -0.01 -0.06 -0.09 0.02 0.17 0.25 22 1 0.11 -0.09 0.06 0.02 0.02 0.06 -0.05 -0.02 -0.20 23 1 0.12 -0.02 -0.07 0.02 0.01 0.04 -0.03 0.02 -0.03 24 1 -0.09 0.01 -0.07 -0.02 0.04 0.03 0.21 -0.34 0.03 25 1 -0.06 0.03 0.09 -0.02 0.02 0.07 0.25 -0.10 -0.30 26 35 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 27 1 -0.05 0.01 0.00 0.04 0.02 -0.05 -0.10 -0.18 0.36 28 1 -0.05 0.02 0.00 -0.05 -0.04 -0.04 0.00 0.23 0.30 16 17 18 A A A Frequencies -- 314.5239 398.1401 444.0784 Red. masses -- 2.2711 9.0248 3.1381 Frc consts -- 0.1324 0.8429 0.3646 IR Inten -- 12.0243 11.9006 4.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.13 -0.02 -0.05 -0.07 -0.01 -0.03 -0.00 2 8 -0.03 0.04 0.02 0.22 -0.35 0.06 -0.01 0.00 -0.02 3 6 -0.02 -0.01 0.01 -0.01 -0.07 0.02 0.00 0.01 0.05 4 6 -0.03 -0.04 0.00 -0.04 0.14 -0.02 0.03 0.05 0.28 5 6 -0.04 -0.04 -0.00 0.10 -0.07 -0.01 -0.02 -0.03 -0.16 6 6 -0.04 -0.03 0.02 0.13 -0.08 0.01 -0.00 0.00 -0.01 7 6 -0.03 -0.01 0.01 0.09 -0.17 0.03 0.02 0.04 0.18 8 6 -0.03 -0.01 0.00 -0.01 -0.09 0.01 -0.02 -0.03 -0.20 9 1 -0.04 -0.03 -0.00 0.04 0.03 -0.04 -0.04 -0.07 -0.45 10 1 -0.02 -0.01 0.02 0.10 -0.17 0.03 0.03 0.07 0.34 11 1 -0.03 -0.04 0.02 0.08 -0.03 0.01 -0.01 -0.03 -0.18 12 1 -0.04 -0.03 -0.01 0.03 -0.22 0.00 -0.05 -0.10 -0.55 13 6 -0.00 -0.03 0.01 -0.25 0.23 -0.02 0.01 -0.00 -0.00 14 8 0.02 0.02 -0.00 -0.22 0.35 -0.04 0.00 -0.01 -0.01 15 1 0.03 -0.06 0.02 -0.24 0.24 -0.02 -0.02 -0.06 -0.32 16 6 0.23 -0.04 0.05 0.04 -0.03 0.02 -0.01 -0.02 0.01 17 6 0.04 -0.01 0.09 0.03 0.05 0.00 0.00 0.01 -0.01 18 6 -0.02 -0.01 -0.06 0.03 0.07 0.02 0.01 0.02 0.01 19 1 0.10 0.08 -0.14 0.02 0.04 0.04 0.00 -0.00 0.03 20 1 -0.12 -0.05 -0.19 0.03 0.10 0.03 0.02 0.04 0.02 21 1 -0.11 -0.08 -0.01 0.03 0.09 0.04 0.02 0.04 0.02 22 1 -0.04 0.02 -0.01 0.02 0.07 -0.00 0.01 0.02 -0.00 23 1 0.01 0.07 0.22 0.03 0.08 0.04 0.01 0.02 -0.00 24 1 0.41 -0.20 0.29 0.08 -0.07 0.07 -0.01 -0.03 0.00 25 1 0.48 0.10 -0.20 0.10 -0.01 -0.05 -0.01 -0.03 0.00 26 35 -0.01 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 27 1 -0.01 0.16 -0.24 0.15 -0.01 -0.15 0.01 -0.01 -0.02 28 1 -0.08 -0.10 -0.19 0.12 -0.21 -0.11 -0.05 -0.05 -0.02 19 20 21 A A A Frequencies -- 464.6984 538.3807 540.7304 Red. masses -- 2.8796 2.8820 7.0800 Frc consts -- 0.3664 0.4922 1.2197 IR Inten -- 2.1983 7.8896 51.8852 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.10 0.00 0.00 0.01 0.03 -0.01 0.00 2 8 0.02 -0.02 -0.01 0.03 -0.02 -0.08 0.38 -0.05 -0.01 3 6 0.01 -0.02 -0.00 0.02 0.06 0.20 0.10 0.19 -0.09 4 6 0.01 0.01 0.03 -0.01 -0.01 -0.02 -0.06 -0.11 0.03 5 6 0.01 -0.01 -0.01 -0.03 -0.04 -0.16 -0.13 -0.16 0.08 6 6 -0.01 -0.01 -0.00 0.00 0.03 0.23 -0.19 -0.17 -0.01 7 6 -0.01 -0.03 0.03 -0.02 -0.00 -0.15 -0.06 0.19 0.01 8 6 -0.01 -0.04 -0.02 -0.00 0.04 0.08 -0.12 0.26 -0.06 9 1 -0.01 -0.03 -0.03 -0.04 -0.03 -0.34 -0.14 0.19 0.06 10 1 -0.02 -0.03 0.05 -0.04 -0.09 -0.65 0.22 0.26 0.10 11 1 -0.02 0.00 -0.02 0.02 0.01 0.21 -0.07 -0.30 0.01 12 1 0.01 -0.02 -0.05 -0.06 -0.09 -0.47 -0.09 -0.05 0.13 13 6 -0.03 0.02 -0.00 -0.00 -0.02 -0.02 -0.05 -0.17 0.04 14 8 -0.02 0.04 -0.01 0.01 0.00 0.02 0.05 0.03 -0.01 15 1 -0.03 0.02 -0.04 0.01 -0.02 0.06 0.05 -0.31 0.04 16 6 0.06 0.16 -0.07 -0.00 0.00 -0.00 -0.03 0.02 -0.00 17 6 -0.03 -0.11 0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 18 6 -0.07 -0.18 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.02 -0.01 -0.16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 -0.13 -0.29 -0.12 -0.00 -0.01 -0.00 0.00 -0.02 0.00 21 1 -0.12 -0.30 -0.12 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 22 1 -0.08 -0.17 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.02 23 1 -0.06 -0.18 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 24 1 0.09 0.19 -0.04 -0.00 0.01 -0.00 -0.04 0.06 -0.02 25 1 0.06 0.20 -0.04 -0.01 0.00 0.00 -0.06 0.01 0.04 26 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 27 1 0.03 0.01 0.29 0.04 -0.01 0.01 0.18 -0.08 0.02 28 1 0.18 0.48 0.22 0.00 0.00 0.01 0.21 -0.07 0.02 22 23 24 A A A Frequencies -- 586.8937 641.0912 738.4264 Red. masses -- 7.0415 6.2382 1.6423 Frc consts -- 1.4290 1.5106 0.5276 IR Inten -- 1.2649 23.1005 25.8154 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.01 2 8 0.03 0.33 -0.07 0.02 0.13 -0.03 0.00 0.00 0.01 3 6 0.17 0.09 -0.03 0.24 -0.15 0.00 -0.01 -0.02 -0.09 4 6 0.18 0.01 -0.01 0.02 -0.19 0.04 0.01 0.02 0.13 5 6 0.28 -0.12 -0.01 -0.14 0.06 -0.00 -0.01 -0.02 -0.11 6 6 -0.14 -0.21 0.06 -0.07 0.10 -0.01 0.00 0.01 0.04 7 6 -0.19 -0.24 0.05 -0.04 0.14 -0.03 -0.01 -0.02 -0.13 8 6 -0.18 -0.08 0.04 0.31 -0.20 0.01 0.00 0.00 0.01 9 1 -0.25 -0.28 0.07 0.19 -0.50 0.07 0.06 0.11 0.61 10 1 -0.05 -0.22 0.02 -0.30 0.10 -0.00 0.03 0.05 0.30 11 1 -0.34 0.03 0.03 0.04 -0.03 -0.00 0.06 0.11 0.63 12 1 0.32 -0.01 -0.05 -0.07 0.22 -0.05 0.00 0.00 0.03 13 6 -0.04 0.08 -0.01 -0.20 -0.16 0.05 0.00 0.00 0.02 14 8 -0.04 0.09 -0.01 -0.08 0.21 -0.03 -0.00 -0.00 -0.01 15 1 -0.08 0.13 -0.02 -0.13 -0.26 0.05 -0.01 -0.03 -0.16 16 6 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.00 17 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 18 6 0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 0.02 -0.00 20 1 0.02 0.02 0.02 0.01 0.01 0.01 -0.01 0.03 -0.01 21 1 0.02 0.04 0.01 0.01 0.02 0.01 -0.02 -0.02 0.01 22 1 0.02 0.01 0.02 0.01 0.01 0.01 -0.03 0.03 -0.04 23 1 0.01 0.01 -0.03 0.01 0.01 -0.01 -0.03 -0.00 0.06 24 1 -0.09 0.05 -0.04 -0.04 0.02 -0.01 -0.03 0.02 -0.04 25 1 -0.10 -0.05 0.07 -0.04 -0.02 0.03 -0.02 0.01 0.05 26 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 1 -0.06 -0.01 -0.01 -0.03 -0.00 -0.01 -0.04 -0.02 0.01 28 1 -0.10 -0.04 -0.01 -0.05 -0.02 -0.00 0.03 0.02 0.01 25 26 27 A A A Frequencies -- 741.3732 755.7885 823.7876 Red. masses -- 1.1073 1.8731 4.8581 Frc consts -- 0.3586 0.6304 1.9424 IR Inten -- 28.8100 33.8541 27.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 2 8 0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.11 -0.10 0.03 3 6 -0.00 -0.00 0.01 0.02 0.04 0.21 -0.07 0.00 0.00 4 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.05 0.10 -0.08 0.01 5 6 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.31 0.04 -0.04 6 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.15 0.08 0.11 -0.03 7 6 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 0.06 -0.01 8 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.05 -0.13 0.13 -0.01 9 1 -0.01 -0.01 -0.05 -0.02 -0.05 -0.25 -0.10 0.23 -0.02 10 1 -0.00 -0.00 -0.03 0.02 0.05 0.27 0.05 0.08 -0.01 11 1 -0.01 -0.01 -0.07 0.07 0.14 0.76 -0.09 0.32 -0.05 12 1 0.00 -0.00 -0.01 0.04 0.08 0.41 0.40 0.22 -0.08 13 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.16 -0.31 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.10 -0.02 15 1 -0.00 0.00 0.01 0.00 0.01 0.05 -0.04 -0.49 0.09 16 6 0.05 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.07 0.04 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 20 1 -0.04 0.23 -0.07 -0.00 0.01 -0.00 -0.00 0.01 -0.00 21 1 -0.16 -0.15 0.08 -0.00 -0.00 0.00 -0.01 -0.02 0.00 22 1 -0.24 0.23 -0.39 -0.01 0.01 -0.01 0.00 0.01 -0.00 23 1 -0.25 -0.04 0.44 -0.01 -0.00 0.01 -0.01 -0.01 0.00 24 1 -0.21 0.11 -0.33 -0.01 0.00 -0.01 0.02 -0.04 0.03 25 1 -0.16 0.02 0.37 -0.01 -0.00 0.01 0.03 0.01 -0.04 26 35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 27 1 -0.04 -0.01 0.01 0.01 0.01 -0.00 -0.07 0.04 -0.01 28 1 -0.04 0.05 0.01 -0.02 -0.00 -0.00 -0.05 0.03 -0.00 28 29 30 A A A Frequencies -- 832.5235 851.0807 865.7278 Red. masses -- 1.9120 1.7880 1.2431 Frc consts -- 0.7808 0.7630 0.5489 IR Inten -- 1.4327 6.9518 14.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.06 0.01 0.02 0.01 0.03 -0.03 0.00 2 8 -0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.00 0.01 -0.00 3 6 0.00 0.01 0.05 0.01 0.03 0.16 0.00 0.00 -0.01 4 6 -0.00 -0.00 -0.02 -0.01 -0.01 -0.06 -0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 0.00 -0.00 6 6 0.00 0.00 0.01 0.01 0.01 0.06 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.01 -0.05 0.00 -0.01 0.01 8 6 -0.00 -0.01 -0.04 -0.01 -0.03 -0.15 -0.00 -0.00 0.01 9 1 0.01 0.02 0.15 0.07 0.12 0.70 -0.00 -0.00 -0.03 10 1 0.01 0.01 0.06 0.03 0.07 0.38 -0.01 -0.02 -0.02 11 1 -0.01 -0.02 -0.11 -0.03 -0.07 -0.39 0.00 0.01 0.01 12 1 -0.00 -0.01 -0.05 -0.02 -0.04 -0.20 -0.01 -0.00 0.01 13 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 15 1 0.00 0.01 0.03 0.01 0.02 0.10 0.00 -0.01 -0.00 16 6 -0.00 -0.00 -0.15 -0.01 0.00 0.04 -0.10 0.05 -0.02 17 6 -0.00 -0.01 0.16 0.00 0.00 -0.04 0.04 -0.02 0.01 18 6 0.03 0.10 0.04 -0.01 -0.03 -0.01 0.06 -0.01 0.00 19 1 0.19 0.45 -0.19 -0.06 -0.12 0.05 -0.17 0.14 -0.01 20 1 -0.07 -0.17 -0.09 0.02 0.07 0.02 -0.02 0.41 -0.11 21 1 0.02 -0.06 -0.13 -0.02 0.00 0.04 -0.28 -0.35 0.09 22 1 -0.01 -0.13 0.15 0.01 0.06 -0.03 0.04 0.32 0.00 23 1 0.04 -0.03 0.08 -0.01 0.00 -0.01 -0.19 -0.31 0.02 24 1 0.03 0.13 -0.11 0.00 -0.03 0.05 0.13 -0.15 0.28 25 1 -0.01 0.06 -0.05 0.01 -0.01 0.00 0.14 0.08 -0.35 26 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 -0.24 -0.46 0.26 -0.02 0.11 -0.05 -0.00 -0.03 0.01 28 1 0.12 0.30 0.13 0.06 -0.08 -0.02 0.17 -0.10 0.01 31 32 33 A A A Frequencies -- 875.8930 901.4501 959.5769 Red. masses -- 5.4102 1.0200 1.3420 Frc consts -- 2.4455 0.4884 0.7281 IR Inten -- 35.6577 0.3964 1.9784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 2 8 -0.17 -0.12 0.04 -0.00 0.00 0.02 -0.00 -0.00 -0.01 3 6 0.02 -0.13 0.02 0.00 0.00 0.01 0.00 0.00 0.03 4 6 0.13 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 5 6 0.16 -0.12 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.13 6 6 -0.20 -0.20 0.06 -0.00 -0.00 0.01 0.01 0.01 0.05 7 6 -0.04 0.34 -0.06 -0.00 0.00 -0.01 0.01 0.01 0.06 8 6 0.12 0.07 -0.03 0.00 0.00 -0.00 -0.00 -0.01 -0.05 9 1 0.04 -0.11 0.02 0.00 0.01 0.05 0.02 0.04 0.22 10 1 0.23 0.38 -0.09 0.01 0.01 0.06 -0.03 -0.06 -0.32 11 1 -0.07 -0.35 0.07 -0.00 -0.01 -0.02 -0.03 -0.05 -0.29 12 1 0.26 0.13 -0.05 0.00 -0.00 -0.02 0.07 0.14 0.80 13 6 0.05 0.18 -0.04 0.00 0.00 -0.00 0.00 0.01 0.04 14 8 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 15 1 -0.06 0.34 -0.05 0.00 0.00 0.01 -0.02 -0.03 -0.19 16 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 18 6 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 19 1 -0.02 0.03 -0.01 -0.01 0.03 -0.01 -0.02 -0.06 0.02 20 1 -0.00 0.05 -0.02 -0.00 0.04 -0.02 0.01 0.02 0.01 21 1 -0.04 -0.05 0.01 -0.03 -0.04 0.01 0.00 0.02 0.02 22 1 0.01 0.04 0.01 0.01 0.03 0.01 0.01 0.03 0.01 23 1 -0.03 -0.05 -0.00 -0.02 -0.05 -0.01 0.01 0.02 0.01 24 1 0.04 -0.04 0.05 0.02 -0.03 0.03 0.01 0.03 0.02 25 1 0.03 -0.00 -0.08 0.01 0.01 -0.04 0.01 0.02 0.01 26 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.13 0.07 -0.01 0.69 -0.26 0.02 0.01 -0.06 0.03 28 1 -0.07 0.04 -0.01 -0.62 0.22 -0.05 -0.01 0.05 0.01 34 35 36 A A A Frequencies -- 966.3232 972.7839 1005.4227 Red. masses -- 1.2775 1.2832 1.0669 Frc consts -- 0.7028 0.7154 0.6354 IR Inten -- 1.1272 3.8222 138.7049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.02 -0.06 -0.06 -0.01 0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.01 3 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.03 0.01 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 5 6 -0.00 -0.01 -0.04 -0.00 -0.00 -0.01 0.01 0.00 -0.00 6 6 0.00 0.01 0.06 0.00 0.00 0.02 -0.01 -0.00 0.00 7 6 -0.01 -0.02 -0.10 -0.01 -0.01 -0.06 -0.00 0.00 -0.00 8 6 0.01 0.01 0.06 0.00 0.01 0.04 0.01 0.01 -0.00 9 1 -0.03 -0.06 -0.36 -0.03 -0.05 -0.28 0.03 0.07 -0.03 10 1 0.05 0.11 0.61 0.04 0.07 0.39 -0.00 0.01 0.01 11 1 -0.03 -0.06 -0.32 -0.01 -0.03 -0.14 -0.02 0.00 -0.00 12 1 0.03 0.06 0.30 0.01 0.01 0.08 0.03 0.04 -0.01 13 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.01 0.00 16 6 -0.00 -0.01 -0.02 0.01 0.03 0.02 -0.00 -0.00 -0.00 17 6 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 -0.00 0.00 18 6 0.01 0.04 0.03 -0.02 -0.07 -0.05 -0.02 0.00 -0.00 19 1 0.09 0.23 -0.10 -0.14 -0.38 0.16 0.03 -0.05 0.01 20 1 -0.05 -0.09 -0.06 0.08 0.14 0.09 0.01 -0.07 0.03 21 1 -0.00 -0.07 -0.07 0.01 0.10 0.11 0.05 0.08 -0.01 22 1 -0.06 -0.13 -0.06 0.10 0.22 0.11 -0.04 -0.03 -0.07 23 1 -0.04 -0.10 -0.03 0.07 0.17 0.06 0.02 0.08 0.09 24 1 -0.05 -0.12 -0.08 0.09 0.23 0.12 -0.04 -0.08 -0.04 25 1 -0.04 -0.09 -0.04 0.08 0.16 0.07 0.05 0.12 0.05 26 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 27 1 0.05 0.20 -0.11 -0.16 -0.32 0.18 0.59 -0.27 0.05 28 1 -0.01 -0.18 -0.04 0.05 0.27 0.08 0.65 -0.26 0.04 37 38 39 A A A Frequencies -- 1025.7956 1037.2318 1046.1440 Red. masses -- 2.9662 1.7983 2.1653 Frc consts -- 1.8390 1.1399 1.3962 IR Inten -- 4.4675 0.0559 26.6404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.15 0.08 0.00 0.00 -0.00 0.00 -0.01 0.01 2 8 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.02 -0.01 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.04 0.01 4 6 -0.00 0.00 -0.00 0.01 0.02 0.11 -0.03 -0.01 0.00 5 6 0.00 -0.01 0.00 -0.00 -0.01 -0.04 0.04 -0.09 0.01 6 6 0.02 0.00 -0.00 0.00 0.00 0.01 0.19 0.05 -0.03 7 6 -0.01 0.02 0.00 0.00 0.00 0.01 -0.11 0.15 -0.02 8 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.11 -0.03 0.02 9 1 -0.03 -0.06 0.06 0.00 0.01 0.04 -0.28 -0.42 0.09 10 1 -0.03 0.01 -0.03 -0.00 -0.01 -0.04 -0.35 0.12 0.01 11 1 0.04 -0.01 0.01 -0.00 -0.01 -0.06 0.37 -0.14 -0.01 12 1 -0.01 -0.05 0.01 0.02 0.04 0.21 -0.14 -0.54 0.11 13 6 0.00 0.00 0.00 -0.02 -0.04 -0.23 0.01 0.03 -0.01 14 8 0.00 -0.00 -0.00 0.00 0.01 0.05 0.00 -0.01 0.00 15 1 0.00 0.00 -0.01 0.08 0.16 0.92 0.01 0.03 -0.01 16 6 0.04 0.14 -0.09 0.00 -0.00 -0.00 0.01 0.02 0.01 17 6 0.10 0.24 -0.04 0.00 0.00 0.00 -0.01 -0.04 -0.01 18 6 -0.07 -0.18 0.11 -0.00 -0.00 0.00 0.01 0.03 -0.01 19 1 0.06 0.08 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.17 -0.46 -0.03 -0.00 -0.00 -0.00 0.02 0.04 0.00 21 1 -0.09 -0.35 -0.07 -0.00 -0.00 0.00 0.02 0.05 -0.00 22 1 0.03 0.14 -0.13 0.00 0.00 0.00 -0.03 -0.06 -0.02 23 1 0.07 0.24 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 24 1 -0.01 -0.04 -0.15 -0.00 -0.00 -0.00 0.02 0.05 0.03 25 1 0.02 0.13 -0.08 -0.00 -0.00 -0.00 0.02 0.05 0.03 26 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.01 0.05 -0.10 0.00 0.00 -0.00 0.04 -0.03 0.01 28 1 -0.22 -0.45 -0.06 -0.00 0.00 -0.00 0.04 -0.05 0.00 40 41 42 A A A Frequencies -- 1063.8748 1104.1084 1117.1738 Red. masses -- 2.2104 2.4935 1.4898 Frc consts -- 1.4740 1.7910 1.0955 IR Inten -- 20.5587 65.2075 102.1769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.15 0.07 0.01 0.01 -0.00 -0.07 -0.02 0.01 2 8 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 -0.00 3 6 -0.00 0.01 -0.00 -0.07 0.13 -0.02 -0.03 0.00 0.00 4 6 0.00 0.00 0.00 -0.11 0.14 -0.01 -0.02 0.01 -0.00 5 6 -0.01 0.01 -0.00 0.12 -0.10 0.01 0.03 -0.02 0.00 6 6 -0.03 -0.01 0.00 -0.09 0.03 0.00 -0.02 0.01 0.00 7 6 0.02 -0.02 0.00 -0.03 0.04 -0.01 -0.01 0.01 -0.00 8 6 0.01 0.00 -0.00 0.16 -0.09 0.00 0.04 -0.01 -0.00 9 1 0.03 0.04 0.02 0.16 -0.13 0.01 0.05 0.03 -0.01 10 1 0.07 -0.01 -0.01 -0.32 -0.01 0.03 -0.08 -0.00 0.01 11 1 -0.05 0.02 0.00 -0.40 0.40 -0.04 -0.09 0.10 -0.01 12 1 0.02 0.09 -0.02 -0.03 -0.49 0.09 0.01 -0.08 0.01 13 6 -0.00 -0.01 -0.00 -0.00 -0.05 0.01 -0.00 -0.00 0.00 14 8 -0.00 0.00 0.00 0.02 -0.03 0.00 0.00 -0.00 0.00 15 1 0.00 -0.01 0.01 0.10 -0.19 0.03 0.02 -0.03 0.00 16 6 0.05 0.20 0.04 -0.04 0.00 -0.01 0.13 0.00 0.03 17 6 -0.03 -0.14 -0.07 0.03 -0.01 0.01 -0.10 0.04 -0.04 18 6 0.01 0.09 -0.04 -0.02 0.01 -0.01 0.06 -0.02 0.02 19 1 0.05 0.01 -0.01 0.03 -0.04 0.01 -0.09 0.14 -0.03 20 1 0.04 0.05 0.00 0.01 -0.06 0.03 -0.03 0.19 -0.10 21 1 0.10 0.21 -0.04 0.05 0.08 -0.01 -0.15 -0.26 0.04 22 1 -0.17 -0.30 -0.25 -0.03 -0.01 -0.07 0.10 -0.01 0.21 23 1 -0.09 -0.20 -0.04 0.01 0.06 0.12 -0.02 -0.18 -0.38 24 1 0.14 0.24 0.15 -0.04 -0.17 0.00 0.10 0.52 -0.02 25 1 0.19 0.51 0.18 0.07 0.13 -0.03 -0.19 -0.36 0.12 26 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.07 -0.05 -0.01 -0.00 0.01 -0.00 0.12 -0.09 0.01 28 1 -0.19 -0.31 -0.01 -0.00 0.02 -0.00 0.15 -0.12 0.02 43 44 45 A A A Frequencies -- 1166.2410 1177.3590 1194.4876 Red. masses -- 2.0964 1.1257 1.5984 Frc consts -- 1.6799 0.9194 1.3437 IR Inten -- 1.9642 48.0859 94.4040 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 -0.00 0.01 -0.00 0.01 -0.01 0.00 2 8 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 -0.00 3 6 0.00 0.00 -0.00 0.04 -0.02 0.00 0.04 -0.10 0.01 4 6 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.03 -0.14 0.02 5 6 -0.00 -0.00 0.00 -0.03 0.01 0.00 -0.01 -0.05 0.01 6 6 0.00 -0.00 -0.00 -0.02 0.03 -0.00 0.01 0.05 -0.01 7 6 -0.00 -0.00 -0.00 0.06 0.01 -0.01 -0.03 -0.02 0.01 8 6 -0.00 0.00 0.00 -0.04 -0.01 0.01 0.01 0.09 -0.02 9 1 0.00 0.01 -0.03 -0.20 -0.40 0.09 0.17 0.51 -0.10 10 1 -0.02 -0.00 0.01 0.71 0.12 -0.08 -0.13 -0.03 0.02 11 1 0.01 -0.01 -0.00 -0.26 0.33 -0.03 -0.34 0.48 -0.05 12 1 -0.00 -0.00 0.00 -0.13 -0.24 0.06 -0.17 -0.44 0.09 13 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 0.07 -0.01 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 15 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.18 -0.03 16 6 -0.04 -0.03 0.19 0.00 -0.00 0.00 -0.01 0.00 -0.00 17 6 0.03 0.03 -0.18 -0.00 0.00 -0.00 0.01 -0.00 0.00 18 6 -0.01 0.00 0.11 0.00 -0.00 0.00 -0.01 0.00 -0.00 19 1 0.15 0.34 -0.13 -0.00 0.01 -0.00 0.01 -0.01 0.00 20 1 -0.17 -0.30 -0.11 -0.00 0.00 -0.01 0.00 -0.01 0.01 21 1 -0.02 -0.23 -0.16 -0.01 -0.01 0.00 0.01 0.02 -0.01 22 1 -0.06 -0.07 -0.30 0.00 -0.00 0.01 -0.01 0.01 -0.02 23 1 -0.07 -0.06 -0.13 -0.00 -0.00 -0.01 -0.00 0.01 0.03 24 1 -0.01 -0.05 0.23 -0.01 0.01 -0.01 0.01 -0.00 0.02 25 1 0.12 0.13 0.12 -0.00 -0.01 0.01 -0.00 0.00 -0.02 26 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.11 -0.26 0.14 0.03 -0.02 0.01 -0.05 0.04 -0.02 28 1 0.13 0.43 0.08 0.04 -0.01 -0.00 -0.07 0.03 0.00 46 47 48 A A A Frequencies -- 1264.6623 1288.3029 1291.1007 Red. masses -- 1.3034 2.2790 3.9553 Frc consts -- 1.2282 2.2286 3.8846 IR Inten -- 43.5839 101.9771 134.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 2 8 -0.01 -0.01 0.00 -0.05 -0.01 0.01 -0.07 -0.05 0.02 3 6 0.02 0.01 -0.00 0.15 -0.09 0.00 -0.06 0.22 -0.03 4 6 0.02 0.01 -0.00 0.06 0.21 -0.04 0.34 -0.03 -0.03 5 6 -0.01 -0.00 0.00 -0.02 0.10 -0.02 -0.12 -0.13 0.03 6 6 -0.00 0.00 -0.00 -0.04 -0.06 0.01 -0.09 0.13 -0.02 7 6 0.00 -0.00 0.00 -0.06 -0.02 0.01 0.12 0.00 -0.01 8 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.04 -0.10 0.02 9 1 0.01 0.04 -0.01 0.15 0.43 -0.09 -0.00 0.00 -0.00 10 1 -0.03 -0.01 0.00 0.07 -0.01 -0.00 -0.24 -0.06 0.03 11 1 0.01 -0.02 0.00 0.19 -0.35 0.05 0.16 -0.17 0.02 12 1 -0.03 -0.05 0.01 -0.31 -0.58 0.13 -0.22 -0.37 0.09 13 6 0.00 -0.01 0.00 -0.03 -0.10 0.02 -0.00 -0.07 0.01 14 8 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.04 -0.01 15 1 -0.01 0.02 -0.00 0.04 -0.20 0.03 -0.40 0.48 -0.05 16 6 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.02 0.01 0.01 17 6 -0.11 0.04 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 18 6 0.10 -0.04 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 19 1 -0.18 0.08 0.01 0.02 -0.00 -0.00 0.02 -0.02 0.00 20 1 0.00 0.26 -0.12 -0.00 -0.03 0.01 0.00 -0.04 0.02 21 1 -0.15 -0.22 0.12 0.01 0.02 -0.01 0.01 0.03 -0.01 22 1 -0.05 -0.35 0.11 0.02 0.07 0.02 0.01 0.05 -0.00 23 1 0.17 0.33 -0.10 -0.02 -0.05 -0.01 -0.04 -0.10 -0.03 24 1 -0.17 -0.36 -0.20 0.01 0.06 0.00 0.01 0.02 -0.00 25 1 0.17 0.44 0.23 -0.00 -0.02 -0.00 -0.03 -0.07 -0.02 26 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.03 0.01 0.00 0.02 0.01 -0.01 0.04 -0.04 0.01 28 1 -0.02 0.03 -0.00 0.01 -0.01 0.01 0.05 -0.03 0.00 49 50 51 A A A Frequencies -- 1326.2376 1330.8088 1374.0450 Red. masses -- 1.2763 1.1497 2.4997 Frc consts -- 1.3226 1.1997 2.7806 IR Inten -- 6.8014 11.5268 178.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.01 0.01 0.02 -0.02 0.02 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.11 -0.10 0.03 3 6 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.18 0.10 -0.03 4 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.03 0.01 0.00 5 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.00 6 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.06 -0.09 0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.01 8 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.05 0.18 -0.04 9 1 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.21 -0.49 0.11 10 1 -0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.51 -0.16 0.08 11 1 -0.00 0.01 -0.00 0.02 -0.02 0.00 -0.24 0.26 -0.03 12 1 0.01 0.02 -0.00 -0.01 -0.02 0.01 -0.02 0.13 -0.02 13 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 15 1 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.18 0.23 -0.02 16 6 0.00 -0.08 -0.06 -0.06 -0.02 -0.03 0.00 -0.00 0.00 17 6 -0.04 -0.06 -0.06 0.01 -0.05 -0.04 0.00 -0.01 -0.01 18 6 -0.02 0.01 0.05 0.04 -0.01 0.03 0.00 0.00 0.01 19 1 0.09 0.16 -0.06 -0.00 0.11 -0.03 0.01 0.01 -0.00 20 1 -0.08 -0.07 -0.03 -0.02 0.10 -0.07 -0.01 0.00 -0.01 21 1 0.08 0.03 -0.10 -0.02 -0.11 -0.01 0.00 -0.01 -0.01 22 1 0.28 0.59 0.32 -0.07 -0.19 -0.13 0.01 -0.00 -0.00 23 1 0.00 0.07 0.02 0.23 0.60 0.36 0.02 0.07 0.05 24 1 0.05 0.19 -0.01 0.20 0.42 0.28 0.01 0.09 0.01 25 1 0.18 0.46 0.24 -0.05 -0.12 -0.16 0.00 -0.05 -0.05 26 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.06 0.17 -0.09 0.05 0.09 -0.05 0.04 -0.09 0.07 28 1 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.04 -0.11 -0.04 52 53 54 A A A Frequencies -- 1399.2216 1406.6232 1414.4094 Red. masses -- 1.5511 1.2330 1.4861 Frc consts -- 1.7892 1.4373 1.7516 IR Inten -- 7.6135 1.9307 150.7096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.01 -0.01 0.00 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.01 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.01 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.02 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.05 -0.01 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.01 0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.00 9 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.04 0.04 -0.01 10 1 0.02 0.00 -0.00 0.01 0.00 -0.00 0.15 0.04 -0.02 11 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 12 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.07 0.02 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.01 -0.01 15 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.65 0.71 -0.07 16 6 0.06 0.14 0.04 0.01 0.03 0.01 -0.00 -0.00 -0.01 17 6 -0.05 -0.12 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.00 18 6 0.02 0.04 0.03 -0.05 -0.13 0.02 0.00 0.00 -0.00 19 1 -0.01 -0.03 0.07 0.14 0.44 -0.32 -0.00 -0.01 0.01 20 1 -0.07 -0.12 -0.10 -0.00 0.56 0.04 0.00 -0.01 0.00 21 1 -0.03 -0.12 -0.09 0.37 0.42 0.01 -0.01 -0.01 0.00 22 1 0.18 0.36 0.23 0.01 0.03 0.00 -0.01 0.00 -0.01 23 1 0.13 0.35 0.20 0.01 0.03 0.00 0.00 -0.02 -0.02 24 1 -0.10 -0.49 -0.12 -0.01 -0.13 -0.00 0.02 -0.03 0.02 25 1 -0.23 -0.37 -0.05 -0.07 -0.09 0.01 -0.02 0.02 0.04 26 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.06 -0.16 0.10 -0.02 -0.06 0.04 -0.01 0.03 -0.02 28 1 -0.01 -0.03 -0.03 -0.00 -0.01 -0.01 -0.01 0.04 0.01 55 56 57 A A A Frequencies -- 1459.8125 1468.9449 1486.9590 Red. masses -- 1.0876 1.2103 2.4083 Frc consts -- 1.3656 1.5387 3.1373 IR Inten -- 37.7143 11.6834 126.2208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.04 -0.11 0.01 -0.01 -0.02 0.00 2 8 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 3 6 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.12 0.05 0.00 4 6 0.01 0.00 -0.00 0.01 0.02 -0.01 0.02 -0.15 0.03 5 6 -0.00 0.01 -0.00 -0.02 -0.01 0.00 0.09 0.16 -0.04 6 6 -0.00 -0.01 0.00 0.01 -0.02 0.00 -0.08 0.03 0.00 7 6 0.01 -0.00 0.00 0.02 0.01 -0.00 -0.06 -0.10 0.02 8 6 0.00 0.01 -0.00 -0.01 0.00 0.00 0.11 0.11 -0.03 9 1 -0.02 -0.05 0.01 -0.03 -0.04 0.01 -0.10 -0.45 0.09 10 1 -0.04 -0.01 0.01 -0.08 -0.00 0.01 0.12 -0.09 0.01 11 1 -0.01 0.01 0.00 -0.06 0.07 -0.01 0.26 -0.39 0.05 12 1 -0.01 -0.02 0.00 0.01 0.07 -0.01 -0.19 -0.54 0.11 13 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.05 -0.01 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.03 -0.04 0.00 0.00 -0.01 0.00 0.08 -0.08 0.01 16 6 -0.01 0.00 -0.08 0.01 0.04 0.00 0.00 0.00 0.00 17 6 0.01 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 19 1 -0.01 -0.04 0.03 -0.00 0.01 -0.01 0.00 0.01 -0.00 20 1 -0.01 -0.02 -0.02 0.02 0.01 0.02 0.01 -0.01 0.02 21 1 -0.01 -0.02 -0.02 -0.01 0.02 0.03 -0.01 0.00 0.02 22 1 -0.06 0.00 -0.08 -0.02 0.02 -0.01 -0.01 0.01 -0.00 23 1 0.03 -0.03 -0.09 0.03 0.01 -0.02 0.01 0.00 -0.01 24 1 0.40 -0.30 0.48 -0.02 -0.08 -0.04 -0.03 0.01 -0.04 25 1 -0.40 -0.01 0.57 -0.04 -0.06 -0.02 0.03 0.01 -0.04 26 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.01 0.01 -0.01 0.22 0.43 -0.47 0.05 0.10 -0.10 28 1 0.02 0.01 -0.01 0.23 0.58 0.32 0.05 0.12 0.07 58 59 60 A A A Frequencies -- 1495.5195 1496.9457 1497.8868 Red. masses -- 2.6391 1.1252 1.0435 Frc consts -- 3.4776 1.4856 1.3795 IR Inten -- 427.3319 35.6982 11.5310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.08 -0.07 0.02 -0.02 -0.02 0.00 -0.00 -0.00 0.00 3 6 0.18 0.16 -0.05 0.04 0.04 -0.01 0.01 0.01 -0.00 4 6 -0.12 -0.08 0.03 -0.03 -0.02 0.01 -0.00 -0.00 0.00 5 6 0.05 -0.06 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 6 6 -0.00 0.12 -0.02 0.00 0.03 -0.00 0.00 0.00 -0.00 7 6 -0.13 -0.04 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 8 6 0.02 -0.07 0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 9 1 0.19 0.33 -0.08 0.04 0.08 -0.02 0.01 0.02 -0.00 10 1 0.50 0.06 -0.05 0.11 0.01 -0.01 0.02 0.00 -0.00 11 1 0.28 -0.19 0.01 0.06 -0.04 0.00 0.01 -0.01 0.00 12 1 0.11 0.06 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.00 13 6 0.02 0.05 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 14 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.01 0.08 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 16 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.01 0.02 -0.02 -0.00 -0.04 0.02 -0.02 -0.01 0.01 18 6 -0.00 0.00 0.01 0.02 -0.01 -0.03 -0.04 0.01 -0.01 19 1 0.06 -0.14 0.06 -0.22 0.31 -0.11 0.63 -0.12 -0.12 20 1 -0.09 0.13 -0.12 0.14 -0.30 0.17 0.30 0.22 0.44 21 1 0.11 -0.05 -0.23 -0.18 0.17 0.48 -0.21 -0.33 -0.12 22 1 0.10 -0.18 0.14 -0.19 0.30 -0.26 -0.10 0.09 -0.09 23 1 -0.17 -0.06 0.17 0.29 0.10 -0.29 0.15 0.09 -0.15 24 1 0.07 -0.03 0.07 0.00 0.01 0.01 -0.02 -0.02 -0.01 25 1 -0.08 -0.03 0.08 -0.00 -0.02 -0.01 0.01 0.01 0.01 26 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.08 0.07 -0.09 0.00 -0.02 0.01 -0.00 -0.01 0.01 28 1 0.08 0.09 0.06 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 1507.9509 1562.2072 1629.9754 Red. masses -- 1.0845 4.8979 5.4098 Frc consts -- 1.4530 7.0426 8.4683 IR Inten -- 6.9781 37.6439 260.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.02 -0.03 0.01 3 6 -0.00 -0.00 0.00 0.13 -0.16 0.02 0.09 0.15 -0.04 4 6 0.00 0.00 -0.00 -0.20 0.02 0.01 -0.09 -0.18 0.04 5 6 -0.00 0.00 -0.00 0.13 -0.11 0.01 0.08 0.29 -0.06 6 6 -0.00 -0.00 0.00 -0.26 0.23 -0.02 -0.02 -0.20 0.04 7 6 0.00 0.00 -0.00 0.30 -0.06 -0.02 0.23 0.15 -0.05 8 6 -0.00 0.00 -0.00 -0.12 0.10 -0.01 -0.18 -0.23 0.06 9 1 -0.00 -0.01 0.00 -0.23 -0.17 0.05 0.04 0.36 -0.07 10 1 -0.01 -0.00 0.00 -0.43 -0.18 0.07 -0.41 0.06 0.03 11 1 -0.00 0.00 -0.00 0.28 -0.42 0.05 -0.28 0.08 0.01 12 1 -0.00 -0.00 0.00 0.15 -0.07 -0.00 -0.21 -0.38 0.09 13 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.07 0.09 -0.01 14 8 0.00 0.00 -0.00 0.03 -0.02 0.00 0.04 -0.03 0.00 15 1 -0.00 -0.00 0.00 -0.13 0.18 -0.02 0.07 -0.07 0.01 16 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.05 0.21 -0.16 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.25 -0.17 0.33 0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.24 0.03 0.39 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 0.27 -0.25 0.32 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 23 1 -0.33 -0.05 0.38 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 0.04 -0.04 0.05 0.00 -0.01 0.01 0.01 0.01 0.02 25 1 -0.05 -0.01 0.06 -0.02 -0.02 0.01 -0.02 -0.02 0.01 26 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.00 -0.01 28 1 0.01 0.01 0.00 0.00 0.02 0.01 0.03 0.00 0.01 64 65 66 A A A Frequencies -- 1690.9638 2952.2575 3008.3215 Red. masses -- 7.8648 1.0834 1.0348 Frc consts -- 13.2497 5.5636 5.5176 IR Inten -- 465.4145 67.2668 47.9741 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 -0.00 -0.00 -0.00 2 8 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.12 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.07 0.10 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.06 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.02 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.06 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.01 -0.06 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 -0.14 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.54 -0.30 0.01 -0.06 -0.05 0.01 0.00 -0.00 0.00 14 8 -0.35 0.17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.20 0.59 -0.09 0.79 0.58 -0.17 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.01 19 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 0.23 0.45 20 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.48 -0.02 -0.35 21 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.43 0.32 -0.27 22 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.02 23 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.02 24 1 0.01 0.00 0.01 0.00 0.00 -0.00 -0.03 0.00 0.02 25 1 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.04 -0.03 0.02 26 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 3018.2811 3027.7584 3046.6825 Red. masses -- 1.0603 1.0684 1.0948 Frc consts -- 5.6913 5.7705 5.9872 IR Inten -- 4.7026 23.7732 4.9444 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 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 8 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 6 -0.00 0.01 -0.02 -0.03 0.03 -0.05 0.02 0.00 -0.02 17 6 -0.02 -0.02 0.06 0.02 0.00 -0.02 -0.06 0.03 -0.01 18 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.05 -0.01 0.01 19 1 0.03 0.06 0.12 -0.03 -0.05 -0.09 -0.02 -0.06 -0.11 20 1 -0.06 0.00 0.04 0.04 -0.00 -0.03 -0.30 0.01 0.23 21 1 -0.00 -0.00 -0.01 0.05 -0.04 0.04 -0.30 0.23 -0.20 22 1 0.60 -0.03 -0.45 -0.32 0.02 0.24 0.23 -0.01 -0.18 23 1 -0.37 0.26 -0.22 0.02 -0.01 0.01 0.47 -0.35 0.31 24 1 -0.18 0.01 0.14 -0.23 0.02 0.17 -0.27 0.01 0.21 25 1 0.23 -0.15 0.14 0.63 -0.43 0.39 0.05 -0.03 0.02 26 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3063.4038 3067.5048 3078.5994 Red. masses -- 1.0983 1.0989 1.1031 Frc consts -- 6.0729 6.0923 6.1600 IR Inten -- 3.7373 56.1140 51.2833 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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 -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 6 -0.06 0.01 0.02 0.01 -0.00 -0.01 -0.05 0.01 0.01 17 6 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.06 0.02 0.00 18 6 0.05 -0.02 -0.02 -0.02 -0.01 -0.09 -0.04 0.02 0.00 19 1 0.06 0.07 0.14 0.20 0.37 0.69 -0.00 0.01 0.02 20 1 -0.41 0.01 0.30 -0.27 0.00 0.17 0.28 -0.00 -0.21 21 1 -0.26 0.20 -0.18 0.28 -0.22 0.16 0.25 -0.20 0.17 22 1 -0.07 -0.00 0.05 -0.09 0.00 0.06 0.31 -0.01 -0.24 23 1 -0.09 0.07 -0.06 0.13 -0.10 0.09 0.35 -0.26 0.24 24 1 0.53 -0.02 -0.42 -0.15 0.01 0.12 0.38 -0.02 -0.31 25 1 0.19 -0.14 0.13 -0.02 0.02 -0.01 0.20 -0.14 0.14 26 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3132.8305 3155.1118 3171.5475 Red. masses -- 1.0861 1.0870 1.0943 Frc consts -- 6.2807 6.3757 6.4851 IR Inten -- 16.9935 9.0910 49.2792 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 8 -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 -0.01 0.00 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 6 6 0.02 0.02 -0.00 0.04 0.03 -0.01 -0.05 -0.04 0.01 7 6 0.01 -0.08 0.01 -0.00 0.02 -0.00 0.01 -0.01 0.00 8 6 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.02 0.01 0.00 9 1 0.16 -0.07 -0.00 -0.07 0.03 0.00 0.19 -0.08 -0.00 10 1 -0.16 0.90 -0.15 0.05 -0.25 0.04 -0.03 0.15 -0.02 11 1 -0.24 -0.20 0.06 -0.43 -0.34 0.10 0.57 0.47 -0.14 12 1 0.09 -0.04 -0.00 0.72 -0.29 -0.01 0.56 -0.23 -0.01 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 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 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 28 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 76 77 78 A A A Frequencies -- 3184.6691 3235.2123 3355.5899 Red. masses -- 1.0918 1.0524 1.1252 Frc consts -- 6.5243 6.4900 7.4648 IR Inten -- 10.1035 8.7442 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 0.06 -0.01 -0.00 -0.02 -0.10 2 8 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 0.01 -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 -0.00 0.00 -0.00 7 6 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.08 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.89 -0.35 -0.02 0.05 -0.02 -0.00 0.00 -0.00 0.00 10 1 0.03 -0.21 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.11 -0.09 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.08 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 8 -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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 -0.01 -0.00 0.01 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 26 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.01 0.02 0.03 -0.14 -0.42 -0.55 0.14 0.42 0.54 28 1 0.01 0.01 -0.04 -0.14 -0.23 0.65 -0.14 -0.24 0.65 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 35 and mass 78.91834 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 257.01772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2640.518665 8589.445203 10983.318609 X 0.998309 0.058115 0.001272 Y -0.058117 0.998307 0.002300 Z -0.001136 -0.002370 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03280 0.01008 0.00789 Rotational constants (GHZ): 0.68348 0.21011 0.16432 1 imaginary frequencies ignored. Zero-point vibrational energy 586124.6 (Joules/Mol) 140.08713 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.75 31.02 56.06 74.47 120.81 (Kelvin) 157.75 171.48 191.96 231.98 269.00 333.54 346.10 372.75 424.25 452.53 572.83 638.93 668.60 774.61 777.99 844.41 922.39 1062.43 1066.67 1087.41 1185.25 1197.82 1224.52 1245.59 1260.21 1296.99 1380.62 1390.32 1399.62 1446.58 1475.89 1492.35 1505.17 1530.68 1588.57 1607.36 1677.96 1693.96 1718.60 1819.57 1853.58 1857.61 1908.16 1914.74 1976.94 2013.17 2023.82 2035.02 2100.34 2113.48 2139.40 2151.72 2153.77 2155.13 2169.60 2247.67 2345.17 2432.92 4247.64 4328.30 4342.63 4356.27 4383.50 4407.55 4413.46 4429.42 4507.44 4539.50 4563.15 4582.03 4654.75 4827.95 Zero-point correction= 0.223243 (Hartree/Particle) Thermal correction to Energy= 0.238658 Thermal correction to Enthalpy= 0.239602 Thermal correction to Gibbs Free Energy= 0.176226 Sum of electronic and zero-point Energies= -3152.209932 Sum of electronic and thermal Energies= -3152.194517 Sum of electronic and thermal Enthalpies= -3152.193573 Sum of electronic and thermal Free Energies= -3152.256949 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.760 54.156 133.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.532 Rotational 0.889 2.981 33.876 Vibrational 147.983 48.195 56.979 Vibration 1 0.593 1.986 6.855 Vibration 2 0.593 1.985 6.485 Vibration 3 0.594 1.981 5.311 Vibration 4 0.596 1.977 4.749 Vibration 5 0.601 1.960 3.796 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.933 3.114 Vibration 8 0.613 1.920 2.896 Vibration 9 0.622 1.890 2.535 Vibration 10 0.632 1.858 2.258 Vibration 11 0.653 1.792 1.865 Vibration 12 0.658 1.778 1.799 Vibration 13 0.668 1.747 1.668 Vibration 14 0.689 1.683 1.446 Vibration 15 0.702 1.646 1.338 Vibration 16 0.764 1.474 0.970 Vibration 17 0.804 1.374 0.814 Vibration 18 0.822 1.328 0.753 Vibration 19 0.893 1.165 0.569 Vibration 20 0.896 1.160 0.564 Vibration 21 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.874720D-81 -81.058131 -186.643245 Total V=0 0.423110D+22 21.626454 49.796750 Vib (Bot) 0.955940D-96 -96.019569 -221.093229 Vib (Bot) 1 0.115737D+02 1.063471 2.448733 Vib (Bot) 2 0.960648D+01 0.982564 2.262438 Vib (Bot) 3 0.531059D+01 0.725143 1.669703 Vib (Bot) 4 0.399332D+01 0.601334 1.384622 Vib (Bot) 5 0.245102D+01 0.389347 0.896505 Vib (Bot) 6 0.186814D+01 0.271409 0.624942 Vib (Bot) 7 0.171495D+01 0.234251 0.539382 Vib (Bot) 8 0.152666D+01 0.183742 0.423082 Vib (Bot) 9 0.125336D+01 0.098077 0.225831 Vib (Bot) 10 0.107165D+01 0.030055 0.069203 Vib (Bot) 11 0.848925D+00 -0.071131 -0.163785 Vib (Bot) 12 0.814926D+00 -0.088882 -0.204658 Vib (Bot) 13 0.750061D+00 -0.124903 -0.287601 Vib (Bot) 14 0.646804D+00 -0.189227 -0.435712 Vib (Bot) 15 0.599616D+00 -0.222127 -0.511466 Vib (Bot) 16 0.448280D+00 -0.348450 -0.802336 Vib (Bot) 17 0.388013D+00 -0.411153 -0.946715 Vib (Bot) 18 0.364592D+00 -0.438193 -1.008977 Vib (Bot) 19 0.294730D+00 -0.530575 -1.221694 Vib (Bot) 20 0.292799D+00 -0.533431 -1.228270 Vib (Bot) 21 0.257847D+00 -0.588639 -1.355391 Vib (V=0) 0.462398D+07 6.665016 15.346766 Vib (V=0) 1 0.120845D+02 1.082227 2.491921 Vib (V=0) 2 0.101195D+02 1.005158 2.314462 Vib (V=0) 3 0.583408D+01 0.765972 1.763716 Vib (V=0) 4 0.452450D+01 0.655570 1.509506 Vib (V=0) 5 0.300150D+01 0.477338 1.099112 Vib (V=0) 6 0.243389D+01 0.386301 0.889492 Vib (V=0) 7 0.228635D+01 0.359143 0.826956 Vib (V=0) 8 0.210645D+01 0.323552 0.745005 Vib (V=0) 9 0.184942D+01 0.267034 0.614869 Vib (V=0) 10 0.168256D+01 0.225970 0.520315 Vib (V=0) 11 0.148523D+01 0.171793 0.395568 Vib (V=0) 12 0.145609D+01 0.163188 0.375753 Vib (V=0) 13 0.140144D+01 0.146574 0.337499 Vib (V=0) 14 0.131753D+01 0.119761 0.275759 Vib (V=0) 15 0.128073D+01 0.107458 0.247430 Vib (V=0) 16 0.117153D+01 0.068754 0.158312 Vib (V=0) 17 0.113289D+01 0.054189 0.124775 Vib (V=0) 18 0.111881D+01 0.048757 0.112267 Vib (V=0) 19 0.108040D+01 0.033585 0.077333 Vib (V=0) 20 0.107942D+01 0.033192 0.076427 Vib (V=0) 21 0.106257D+01 0.026357 0.060690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.161957D+09 8.209398 18.902839 Rotational 0.564988D+07 6.752040 15.547146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000979 0.000000572 0.000003983 2 8 -0.000002434 -0.000005571 -0.000000694 3 6 0.000002192 0.000005352 -0.000000885 4 6 0.000000681 0.000001790 0.000000600 5 6 0.000000379 -0.000003363 -0.000000392 6 6 -0.000001289 0.000002476 -0.000000677 7 6 0.000001752 -0.000000809 0.000002333 8 6 -0.000002586 -0.000002385 -0.000000510 9 1 -0.000000395 0.000001446 0.000000624 10 1 -0.000001410 0.000000747 0.000000691 11 1 -0.000001165 0.000000202 0.000000809 12 1 -0.000000115 -0.000000575 0.000000088 13 6 0.000001072 -0.000002760 -0.000000092 14 8 0.000000292 -0.000000807 -0.000000849 15 1 0.000000133 -0.000000232 -0.000000068 16 6 0.000000792 -0.000000815 -0.000000226 17 6 0.000000041 0.000000036 -0.000000643 18 6 0.000000790 -0.000000300 -0.000000245 19 1 0.000000608 -0.000000701 -0.000000320 20 1 0.000000781 0.000000021 -0.000000463 21 1 0.000000736 -0.000000767 -0.000000561 22 1 -0.000000062 -0.000000637 -0.000000079 23 1 -0.000000394 0.000000131 0.000000117 24 1 0.000000711 0.000000833 -0.000000409 25 1 0.000000321 0.000000610 -0.000000674 26 35 -0.000001294 0.000000944 -0.000001748 27 1 0.000000310 0.000002157 -0.000000041 28 1 0.000000533 0.000002401 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005571 RMS 0.000001456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003749 RMS 0.000000749 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 --- -0.01639 0.00072 0.00143 0.00212 0.00272 Eigenvalues --- 0.00277 0.00619 0.00879 0.01026 0.01456 Eigenvalues --- 0.01602 0.01753 0.01806 0.02021 0.02207 Eigenvalues --- 0.02617 0.02889 0.02895 0.03079 0.03256 Eigenvalues --- 0.03591 0.03689 0.03921 0.04557 0.04575 Eigenvalues --- 0.04695 0.05424 0.06433 0.07017 0.07170 Eigenvalues --- 0.07806 0.07988 0.09540 0.09888 0.10723 Eigenvalues --- 0.11456 0.11962 0.12157 0.12195 0.12329 Eigenvalues --- 0.13244 0.13866 0.14767 0.15788 0.17709 Eigenvalues --- 0.18365 0.19088 0.19929 0.20031 0.21946 Eigenvalues --- 0.22506 0.23465 0.27770 0.28995 0.29412 Eigenvalues --- 0.30832 0.31590 0.32361 0.32601 0.32767 Eigenvalues --- 0.32818 0.33434 0.33555 0.33762 0.34021 Eigenvalues --- 0.34463 0.34900 0.35510 0.35633 0.35821 Eigenvalues --- 0.36539 0.38283 0.39704 0.41863 0.46130 Eigenvalues --- 0.48940 0.56656 0.75457 Eigenvectors required to have negative eigenvalues: R1 R3 D14 D15 D13 1 0.57144 -0.51269 0.25709 0.25452 0.24268 D10 D12 D11 R7 A8 1 -0.19086 -0.17902 -0.17646 0.17468 0.16299 Angle between quadratic step and forces= 76.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020108 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99181 -0.00000 0.00000 0.00009 0.00009 3.99189 R2 2.82708 -0.00000 0.00000 0.00000 0.00000 2.82708 R3 4.78074 0.00000 0.00000 -0.00003 -0.00003 4.78071 R4 2.02729 0.00000 0.00000 0.00000 0.00000 2.02729 R5 2.02646 0.00000 0.00000 0.00001 0.00001 2.02647 R6 2.43710 0.00000 0.00000 0.00000 0.00000 2.43710 R7 4.35921 0.00000 0.00000 0.00009 0.00009 4.35930 R8 2.72461 0.00000 0.00000 0.00001 0.00001 2.72461 R9 2.70503 -0.00000 0.00000 -0.00001 -0.00001 2.70502 R10 2.65205 -0.00000 0.00000 -0.00001 -0.00001 2.65204 R11 2.75215 0.00000 0.00000 0.00001 0.00001 2.75215 R12 2.60698 0.00000 0.00000 0.00001 0.00001 2.60698 R13 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R14 2.65642 -0.00000 0.00000 -0.00001 -0.00001 2.65641 R15 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R16 2.60353 0.00000 0.00000 0.00001 0.00001 2.60354 R17 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 R18 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R19 2.31919 -0.00000 0.00000 -0.00000 -0.00000 2.31919 R20 2.08547 -0.00000 0.00000 -0.00000 -0.00000 2.08547 R21 2.88817 -0.00000 0.00000 0.00000 0.00000 2.88817 R22 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R23 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 R24 2.88968 -0.00000 0.00000 -0.00000 -0.00000 2.88968 R25 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 R26 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R27 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 R28 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R29 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A1 1.61895 -0.00000 0.00000 -0.00001 -0.00001 1.61893 A2 2.90967 0.00000 0.00000 0.00004 0.00004 2.90971 A3 1.53658 0.00000 0.00000 -0.00003 -0.00003 1.53655 A4 1.75304 -0.00000 0.00000 -0.00003 -0.00003 1.75301 A5 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A6 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A7 1.51188 0.00000 0.00000 0.00001 0.00001 1.51188 A8 1.49236 0.00000 0.00000 0.00005 0.00005 1.49241 A9 2.06369 -0.00000 0.00000 -0.00002 -0.00002 2.06367 A10 2.14512 -0.00000 0.00000 -0.00004 -0.00004 2.14508 A11 1.82444 -0.00000 0.00000 0.00004 0.00004 1.82448 A12 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A13 2.14379 0.00000 0.00000 0.00001 0.00001 2.14379 A14 2.02455 0.00000 0.00000 -0.00000 -0.00000 2.02454 A15 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A16 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A17 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A18 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A19 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A20 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A21 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06588 A22 2.11260 -0.00000 0.00000 -0.00000 -0.00000 2.11260 A23 2.10471 0.00000 0.00000 0.00000 0.00000 2.10471 A24 2.12346 0.00000 0.00000 0.00000 0.00000 2.12347 A25 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A26 2.07470 -0.00000 0.00000 -0.00001 -0.00001 2.07470 A27 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A28 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A29 2.09031 -0.00000 0.00000 -0.00001 -0.00001 2.09030 A30 2.19140 0.00000 0.00000 0.00000 0.00000 2.19140 A31 1.99885 0.00000 0.00000 0.00000 0.00000 1.99885 A32 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A33 1.98847 -0.00000 0.00000 0.00001 0.00001 1.98847 A34 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A35 1.86026 0.00000 0.00000 -0.00000 -0.00000 1.86026 A36 1.92519 0.00000 0.00000 0.00000 0.00000 1.92519 A37 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A38 1.87090 -0.00000 0.00000 0.00000 0.00000 1.87090 A39 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A40 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A41 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A42 1.91319 0.00000 0.00000 -0.00000 -0.00000 1.91318 A43 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A44 1.87045 -0.00000 0.00000 -0.00000 -0.00000 1.87045 A45 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A46 1.93851 -0.00000 0.00000 -0.00000 -0.00000 1.93850 A47 1.94244 0.00000 0.00000 0.00000 0.00000 1.94244 A48 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A49 1.87902 0.00000 0.00000 0.00000 0.00000 1.87902 A50 1.87835 0.00000 0.00000 0.00000 0.00000 1.87835 D1 -3.05518 -0.00000 0.00000 -0.00023 -0.00023 -3.05540 D2 -0.02824 0.00000 0.00000 -0.00004 -0.00004 -0.02828 D3 1.12963 -0.00000 0.00000 -0.00023 -0.00023 1.12940 D4 1.68621 0.00000 0.00000 0.00017 0.00017 1.68638 D5 -2.44160 0.00000 0.00000 0.00017 0.00017 -2.44143 D6 -0.42960 0.00000 0.00000 0.00017 0.00017 -0.42943 D7 -1.42864 -0.00000 0.00000 0.00012 0.00012 -1.42852 D8 0.72674 -0.00000 0.00000 0.00012 0.00012 0.72686 D9 2.73873 -0.00000 0.00000 0.00012 0.00012 2.73885 D10 -3.03770 0.00000 0.00000 0.00013 0.00013 -3.03758 D11 -0.88233 0.00000 0.00000 0.00013 0.00013 -0.88220 D12 1.12966 0.00000 0.00000 0.00013 0.00013 1.12979 D13 0.16130 0.00000 0.00000 0.00016 0.00016 0.16147 D14 2.31667 -0.00000 0.00000 0.00017 0.00017 2.31684 D15 -1.95452 -0.00000 0.00000 0.00017 0.00017 -1.95435 D16 3.07062 -0.00000 0.00000 0.00014 0.00014 3.07076 D17 -0.07502 -0.00000 0.00000 0.00013 0.00013 -0.07489 D18 2.67384 0.00000 0.00000 0.00008 0.00008 2.67392 D19 -0.47180 -0.00000 0.00000 0.00007 0.00007 -0.47173 D20 3.13470 -0.00000 0.00000 -0.00001 -0.00001 3.13469 D21 -0.00678 -0.00000 0.00000 -0.00002 -0.00002 -0.00680 D22 -0.00311 0.00000 0.00000 -0.00000 -0.00000 -0.00311 D23 3.13859 0.00000 0.00000 -0.00001 -0.00001 3.13858 D24 -3.13644 0.00000 0.00000 0.00001 0.00001 -3.13643 D25 0.00201 0.00000 0.00000 0.00002 0.00002 0.00203 D26 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D27 3.13976 -0.00000 0.00000 0.00001 0.00001 3.13977 D28 0.00306 0.00000 0.00000 0.00002 0.00002 0.00308 D29 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13951 D30 -3.13864 0.00000 0.00000 0.00003 0.00003 -3.13861 D31 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D32 3.13741 0.00000 0.00000 -0.00002 -0.00002 3.13739 D33 -0.00515 -0.00000 0.00000 -0.00004 -0.00004 -0.00519 D34 -0.00408 0.00000 0.00000 -0.00003 -0.00003 -0.00411 D35 3.13655 -0.00000 0.00000 -0.00005 -0.00005 3.13649 D36 -0.00100 -0.00000 0.00000 -0.00003 -0.00003 -0.00102 D37 3.14072 -0.00000 0.00000 -0.00002 -0.00002 3.14069 D38 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D39 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D40 -0.00088 0.00000 0.00000 0.00002 0.00002 -0.00086 D41 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D42 3.14059 0.00000 0.00000 0.00002 0.00002 3.14061 D43 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D44 0.00067 -0.00000 0.00000 -0.00001 -0.00001 0.00066 D45 -3.13775 -0.00000 0.00000 -0.00002 -0.00002 -3.13777 D46 3.14079 0.00000 0.00000 0.00001 0.00001 3.14081 D47 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D48 -3.13460 0.00000 0.00000 0.00002 0.00002 -3.13458 D49 -1.01069 -0.00000 0.00000 0.00002 0.00002 -1.01067 D50 1.01951 -0.00000 0.00000 0.00002 0.00002 1.01953 D51 1.00777 0.00000 0.00000 0.00002 0.00002 1.00779 D52 3.13168 0.00000 0.00000 0.00002 0.00002 3.13170 D53 -1.12130 0.00000 0.00000 0.00002 0.00002 -1.12128 D54 -1.05006 0.00000 0.00000 0.00002 0.00002 -1.05004 D55 1.07385 -0.00000 0.00000 0.00002 0.00002 1.07387 D56 3.10405 0.00000 0.00000 0.00002 0.00002 3.10407 D57 3.13657 0.00000 0.00000 0.00002 0.00002 3.13659 D58 -1.05320 -0.00000 0.00000 0.00002 0.00002 -1.05318 D59 1.03927 0.00000 0.00000 0.00002 0.00002 1.03929 D60 1.02174 0.00000 0.00000 0.00002 0.00002 1.02177 D61 3.11516 0.00000 0.00000 0.00002 0.00002 3.11518 D62 -1.07556 0.00000 0.00000 0.00002 0.00002 -1.07554 D63 -1.02927 0.00000 0.00000 0.00002 0.00002 -1.02924 D64 1.06415 0.00000 0.00000 0.00002 0.00002 1.06417 D65 -3.12657 0.00000 0.00000 0.00002 0.00002 -3.12655 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-7.260201D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1124 -DE/DX = 0.0 ! ! R2 R(1,16) 1.496 -DE/DX = 0.0 ! ! R3 R(1,26) 2.5299 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0728 -DE/DX = 0.0 ! ! R5 R(1,28) 1.0724 -DE/DX = 0.0 ! ! R6 R(2,3) 1.2897 -DE/DX = 0.0 ! ! R7 R(2,28) 2.3068 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4418 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4314 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4034 -DE/DX = 0.0 ! ! R11 R(4,13) 1.4564 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3796 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4057 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0837 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3777 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0863 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2273 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5284 -DE/DX = 0.0 ! ! R22 R(16,24) 1.0922 -DE/DX = 0.0 ! ! R23 R(16,25) 1.0948 -DE/DX = 0.0 ! ! R24 R(17,18) 1.5292 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0947 -DE/DX = 0.0 ! ! R26 R(17,23) 1.0935 -DE/DX = 0.0 ! ! R27 R(18,19) 1.0937 -DE/DX = 0.0 ! ! R28 R(18,20) 1.0943 -DE/DX = 0.0 ! ! R29 R(18,21) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,16) 92.7588 -DE/DX = 0.0 ! ! A2 A(2,1,26) 166.7118 -DE/DX = 0.0 ! ! A3 A(2,1,27) 88.0394 -DE/DX = 0.0 ! ! A4 A(16,1,26) 100.4416 -DE/DX = 0.0 ! ! A5 A(16,1,27) 120.2794 -DE/DX = 0.0 ! ! A6 A(16,1,28) 121.4009 -DE/DX = 0.0 ! ! A7 A(26,1,27) 86.6241 -DE/DX = 0.0 ! ! A8 A(26,1,28) 85.5057 -DE/DX = 0.0 ! ! A9 A(27,1,28) 118.2407 -DE/DX = 0.0 ! ! A10 A(1,2,3) 122.9064 -DE/DX = 0.0 ! ! A11 A(3,2,28) 104.5325 -DE/DX = 0.0 ! ! A12 A(2,3,4) 121.1718 -DE/DX = 0.0 ! ! A13 A(2,3,8) 122.8299 -DE/DX = 0.0 ! ! A14 A(4,3,8) 115.9979 -DE/DX = 0.0 ! ! A15 A(3,4,5) 120.5973 -DE/DX = 0.0 ! ! A16 A(3,4,13) 119.7533 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6494 -DE/DX = 0.0 ! ! A18 A(4,5,6) 121.8042 -DE/DX = 0.0 ! ! A19 A(4,5,12) 117.1039 -DE/DX = 0.0 ! ! A20 A(6,5,12) 121.0919 -DE/DX = 0.0 ! ! A21 A(5,6,7) 118.366 -DE/DX = 0.0 ! ! A22 A(5,6,11) 121.043 -DE/DX = 0.0 ! ! A23 A(7,6,11) 120.591 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.6655 -DE/DX = 0.0 ! ! A25 A(6,7,10) 119.4626 -DE/DX = 0.0 ! ! A26 A(8,7,10) 118.8718 -DE/DX = 0.0 ! ! A27 A(3,8,7) 121.5688 -DE/DX = 0.0 ! ! A28 A(3,8,9) 118.665 -DE/DX = 0.0 ! ! A29 A(7,8,9) 119.766 -DE/DX = 0.0 ! ! A30 A(4,13,14) 125.5577 -DE/DX = 0.0 ! ! A31 A(4,13,15) 114.5256 -DE/DX = 0.0 ! ! A32 A(14,13,15) 119.9166 -DE/DX = 0.0 ! ! A33 A(1,16,17) 113.9308 -DE/DX = 0.0 ! ! A34 A(1,16,24) 108.7745 -DE/DX = 0.0 ! ! A35 A(1,16,25) 106.5853 -DE/DX = 0.0 ! ! A36 A(17,16,24) 110.305 -DE/DX = 0.0 ! ! A37 A(17,16,25) 109.7775 -DE/DX = 0.0 ! ! A38 A(24,16,25) 107.1945 -DE/DX = 0.0 ! ! A39 A(16,17,18) 112.6507 -DE/DX = 0.0 ! ! A40 A(16,17,22) 108.7019 -DE/DX = 0.0 ! ! A41 A(16,17,23) 108.679 -DE/DX = 0.0 ! ! A42 A(18,17,22) 109.6175 -DE/DX = 0.0 ! ! A43 A(18,17,23) 109.8635 -DE/DX = 0.0 ! ! A44 A(22,17,23) 107.1688 -DE/DX = 0.0 ! ! A45 A(17,18,19) 111.4071 -DE/DX = 0.0 ! ! A46 A(17,18,20) 111.0682 -DE/DX = 0.0 ! ! A47 A(17,18,21) 111.2934 -DE/DX = 0.0 ! ! A48 A(19,18,20) 107.6045 -DE/DX = 0.0 ! ! A49 A(19,18,21) 107.6598 -DE/DX = 0.0 ! ! A50 A(20,18,21) 107.6216 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -175.0488 -DE/DX = 0.0 ! ! D2 D(26,1,2,3) -1.6182 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 64.7228 -DE/DX = 0.0 ! ! D4 D(2,1,16,17) 96.6129 -DE/DX = 0.0 ! ! D5 D(2,1,16,24) -139.8934 -DE/DX = 0.0 ! ! D6 D(2,1,16,25) -24.6144 -DE/DX = 0.0 ! ! D7 D(26,1,16,17) -81.8549 -DE/DX = 0.0 ! ! D8 D(26,1,16,24) 41.6389 -DE/DX = 0.0 ! ! D9 D(26,1,16,25) 156.9178 -DE/DX = 0.0 ! ! D10 D(27,1,16,17) -174.0476 -DE/DX = 0.0 ! ! D11 D(27,1,16,24) -50.5539 -DE/DX = 0.0 ! ! D12 D(27,1,16,25) 64.725 -DE/DX = 0.0 ! ! D13 D(28,1,16,17) 9.2419 -DE/DX = 0.0 ! ! D14 D(28,1,16,24) 132.7356 -DE/DX = 0.0 ! ! D15 D(28,1,16,25) -111.9855 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 175.9334 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -4.2982 -DE/DX = 0.0 ! ! D18 D(28,2,3,4) 153.1997 -DE/DX = 0.0 ! ! D19 D(28,2,3,8) -27.0319 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 179.6052 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.3887 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1783 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.8278 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.7046 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.1154 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.0749 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.8949 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.1754 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.8803 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.8308 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.1135 -DE/DX = 0.0 ! ! D32 D(3,4,13,14) 179.7603 -DE/DX = 0.0 ! ! D33 D(3,4,13,15) -0.2951 -DE/DX = 0.0 ! ! D34 D(5,4,13,14) -0.2336 -DE/DX = 0.0 ! ! D35 D(5,4,13,15) 179.7109 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.057 -DE/DX = 0.0 ! ! D37 D(4,5,6,11) 179.9499 -DE/DX = 0.0 ! ! D38 D(12,5,6,7) -179.9991 -DE/DX = 0.0 ! ! D39 D(12,5,6,11) 0.0079 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.0504 -DE/DX = 0.0 ! ! D41 D(5,6,7,10) -179.9657 -DE/DX = 0.0 ! ! D42 D(11,6,7,8) 179.9426 -DE/DX = 0.0 ! ! D43 D(11,6,7,10) 0.0273 -DE/DX = 0.0 ! ! D44 D(6,7,8,3) 0.0384 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -179.7797 -DE/DX = 0.0 ! ! D46 D(10,7,8,3) 179.9542 -DE/DX = 0.0 ! ! D47 D(10,7,8,9) 0.1361 -DE/DX = 0.0 ! ! D48 D(1,16,17,18) -179.5994 -DE/DX = 0.0 ! ! D49 D(1,16,17,22) -57.9081 -DE/DX = 0.0 ! ! D50 D(1,16,17,23) 58.4137 -DE/DX = 0.0 ! ! D51 D(24,16,17,18) 57.741 -DE/DX = 0.0 ! ! D52 D(24,16,17,22) 179.4322 -DE/DX = 0.0 ! ! D53 D(24,16,17,23) -64.246 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -60.1642 -DE/DX = 0.0 ! ! D55 D(25,16,17,22) 61.527 -DE/DX = 0.0 ! ! D56 D(25,16,17,23) 177.8489 -DE/DX = 0.0 ! ! D57 D(16,17,18,19) 179.7123 -DE/DX = 0.0 ! ! D58 D(16,17,18,20) -60.3437 -DE/DX = 0.0 ! ! D59 D(16,17,18,21) 59.5458 -DE/DX = 0.0 ! ! D60 D(22,17,18,19) 58.5417 -DE/DX = 0.0 ! ! D61 D(22,17,18,20) 178.4856 -DE/DX = 0.0 ! ! D62 D(22,17,18,21) -61.6249 -DE/DX = 0.0 ! ! D63 D(23,17,18,19) -58.9726 -DE/DX = 0.0 ! ! D64 D(23,17,18,20) 60.9713 -DE/DX = 0.0 ! ! D65 D(23,17,18,21) -179.1392 -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 0.413191D+00 0.105023D+01 0.350318D+01 x -0.359288D+00 -0.913219D+00 -0.304617D+01 y 0.467093D-01 0.118723D+00 0.396018D+00 z -0.198639D+00 -0.504891D+00 -0.168414D+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 0.207498D+03 0.307480D+02 0.342117D+02 aniso 0.147538D+03 0.218629D+02 0.243257D+02 xx 0.166226D+03 0.246322D+02 0.274070D+02 yx 0.366409D+02 0.542962D+01 0.604127D+01 yy 0.183097D+03 0.271322D+02 0.301887D+02 zx 0.359497D+02 0.532720D+01 0.592731D+01 zy -0.362650D+02 -0.537392D+01 -0.597929D+01 zz 0.273169D+03 0.404795D+02 0.450395D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.72195041 1.10785309 -0.55525437 8 -2.27118763 1.90432879 -3.07344581 6 -2.88112147 0.42812470 -4.91416684 6 -5.03920935 0.95753398 -6.49083290 6 -5.67318255 -0.65619023 -8.49765513 6 -4.28000988 -2.79314813 -9.03506725 6 -2.17208418 -3.34103469 -7.51420776 6 -1.48277856 -1.80437926 -5.52877669 1 0.15575631 -2.27809229 -4.39917679 1 -1.05054266 -5.01468253 -7.90802622 1 -4.79153118 -4.02393896 -10.58975228 1 -7.31556490 -0.15389257 -9.61703895 6 -6.57642664 3.18662543 -5.99847333 8 -8.44409597 3.83194636 -7.21257136 1 -5.94040893 4.33632379 -4.37895266 6 0.14294305 3.35506222 1.05942028 6 -1.48144400 2.75039677 3.36967016 6 -2.05468302 5.08750425 4.96954389 1 -3.22564248 4.61330497 6.60516778 1 -0.31308266 5.95012628 5.67616598 1 -3.06236425 6.52095764 3.87097914 1 -3.25306626 1.89534249 2.72946577 1 -0.50167846 1.33773922 4.51617417 1 1.91931545 4.22988545 1.64196961 1 -0.84022229 4.71458516 -0.15123169 35 4.39649276 -0.76988956 1.85873097 1 1.99453611 1.27714982 -2.12425684 1 -0.18670952 -0.67685025 -0.24587039 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.413191D+00 0.105023D+01 0.350318D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.413191D+00 0.105023D+01 0.350318D+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 0.207498D+03 0.307480D+02 0.342117D+02 aniso 0.147538D+03 0.218629D+02 0.243257D+02 xx 0.223133D+03 0.330648D+02 0.367896D+02 yx -0.394392D+02 -0.584429D+01 -0.650265D+01 yy 0.181408D+03 0.268819D+02 0.299101D+02 zx 0.681901D+02 0.101047D+02 0.112430D+02 zy 0.230928D+02 0.342201D+01 0.380749D+01 zz 0.217952D+03 0.322972D+02 0.359354D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C11H14Br1O2(1-)\ESSELMA N\21-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C11H14O2Br(-1) SN2 TS search\\-1,1\C,0.403539000 7,-0.5890456265,-0.2572168399\O,0.7591664055,-1.2626711161,1.713032552 4\C,1.5000659304,-0.6197792143,2.5502743201\C,1.6480885983,-1.06764161 16,3.9127347504\C,2.464023914,-0.3633860504,4.8115205911\C,3.147163146 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LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 3 hours 34 minutes 23.6 seconds. Elapsed time: 0 days 0 hours 13 minutes 28.0 seconds. File lengths (MBytes): RWF= 607 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 10:21:45 2026.