Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316714/Gau-86480.inp" -scrdir="/scratch/webmo-1704971/316714/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 86482. 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 8-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) ----------------------------------------------------- 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; ------------------------------------------------------------- C11H16OBr(-1) SN2 TS 2-bromopropane and 2,6-dimethylphenoxide ------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 H 9 B9 6 A8 7 D7 0 H 9 B10 6 A9 7 D8 0 H 9 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 C 8 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 H 20 B20 19 A19 1 D18 0 H 20 B21 19 A20 21 D19 0 H 20 B22 19 A21 21 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 24 B25 19 A24 20 D23 0 H 24 B26 19 A25 20 D24 0 H 19 B27 20 A26 21 D25 0 Br 19 B28 2 A27 3 D26 0 Variables: B1 1.50699 B2 1.39353 B3 1.39344 B4 1.39566 B5 1.39089 B6 1.43172 B7 1.30228 B8 1.50535 B9 1.09458 B10 1.0943 B11 1.09204 B12 1.0867 B13 1.08393 B14 1.08666 B15 1.09474 B16 1.0935 B17 1.09209 B18 2.38939 B19 1.48599 B20 1.09362 B21 1.08831 B22 1.09068 B23 1.48316 B24 1.09054 B25 1.08815 B26 1.09716 B27 1.07135 B28 2.63833 A1 120.73502 A2 121.61391 A3 118.86489 A4 121.60086 A5 120.03295 A6 120.95269 A7 118.95761 A8 111.76785 A9 111.41442 A10 111.03476 A11 118.93703 A12 120.58304 A13 119.48702 A14 111.35996 A15 112.0516 A16 110.90836 A17 116.59976 A18 78.45709 A19 107.20206 A20 111.98571 A21 111.28649 A22 120.83953 A23 111.35736 A24 112.01785 A25 108.23826 A26 119.17462 A27 162.57813 D1 -178.76865 D2 0.29907 D3 -0.08395 D4 -0.55503 D5 -179.26854 D6 -179.9202 D7 -62.53437 D8 56.04132 D9 176.89781 D10 -179.77471 D11 -179.77867 D12 -179.71547 D13 121.64512 D14 -119.68462 D15 1.0313 D16 102.93241 D17 -160.15295 D18 12.49542 D19 118.67141 D20 -118.25134 D21 74.60247 D22 40.12891 D23 163.32854 D24 -78.03572 D25 -94.75704 D26 -3.60267 Add virtual bond connecting atoms C19 and O8 Dist= 4.52D+00. Add virtual bond connecting atoms H21 and O8 Dist= 4.57D+00. Add virtual bond connecting atoms H28 and O8 Dist= 4.30D+00. Add virtual bond connecting atoms Br29 and C19 Dist= 4.99D+00. Add virtual bond connecting atoms Br29 and H28 Dist= 5.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 estimate D2E/DX2 ! ! R2 R(1,16) 1.0947 estimate D2E/DX2 ! ! R3 R(1,17) 1.0935 estimate D2E/DX2 ! ! R4 R(1,18) 1.0921 estimate D2E/DX2 ! ! R5 R(2,3) 1.3935 estimate D2E/DX2 ! ! R6 R(2,7) 1.4317 estimate D2E/DX2 ! ! R7 R(3,4) 1.3934 estimate D2E/DX2 ! ! R8 R(3,15) 1.0867 estimate D2E/DX2 ! ! R9 R(4,5) 1.3957 estimate D2E/DX2 ! ! R10 R(4,14) 1.0839 estimate D2E/DX2 ! ! R11 R(5,6) 1.3909 estimate D2E/DX2 ! ! R12 R(5,13) 1.0867 estimate D2E/DX2 ! ! R13 R(6,7) 1.4322 estimate D2E/DX2 ! ! R14 R(6,9) 1.5053 estimate D2E/DX2 ! ! R15 R(7,8) 1.3023 estimate D2E/DX2 ! ! R16 R(8,19) 2.3894 estimate D2E/DX2 ! ! R17 R(8,21) 2.4207 estimate D2E/DX2 ! ! R18 R(8,28) 2.2761 estimate D2E/DX2 ! ! R19 R(9,10) 1.0946 estimate D2E/DX2 ! ! R20 R(9,11) 1.0943 estimate D2E/DX2 ! ! R21 R(9,12) 1.092 estimate D2E/DX2 ! ! R22 R(19,20) 1.486 estimate D2E/DX2 ! ! R23 R(19,24) 1.4832 estimate D2E/DX2 ! ! R24 R(19,28) 1.0713 estimate D2E/DX2 ! ! R25 R(19,29) 2.6383 estimate D2E/DX2 ! ! R26 R(20,21) 1.0936 estimate D2E/DX2 ! ! R27 R(20,22) 1.0883 estimate D2E/DX2 ! ! R28 R(20,23) 1.0907 estimate D2E/DX2 ! ! R29 R(24,25) 1.0905 estimate D2E/DX2 ! ! R30 R(24,26) 1.0881 estimate D2E/DX2 ! ! R31 R(24,27) 1.0972 estimate D2E/DX2 ! ! R32 R(28,29) 2.7132 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.36 estimate D2E/DX2 ! ! A2 A(2,1,17) 112.0516 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.9084 estimate D2E/DX2 ! ! A4 A(16,1,17) 106.104 estimate D2E/DX2 ! ! A5 A(16,1,18) 108.2435 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.9542 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.735 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.2083 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.033 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6139 estimate D2E/DX2 ! ! A11 A(2,3,15) 118.8991 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.487 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.8649 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.583 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.552 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.6009 estimate D2E/DX2 ! ! A17 A(4,5,13) 119.462 estimate D2E/DX2 ! ! A18 A(6,5,13) 118.937 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1053 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.9355 estimate D2E/DX2 ! ! A21 A(7,6,9) 118.9576 estimate D2E/DX2 ! ! A22 A(2,7,6) 117.7795 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.9527 estimate D2E/DX2 ! ! A24 A(6,7,8) 121.2676 estimate D2E/DX2 ! ! A25 A(7,8,19) 118.5158 estimate D2E/DX2 ! ! A26 A(7,8,21) 132.8327 estimate D2E/DX2 ! ! A27 A(7,8,28) 120.6065 estimate D2E/DX2 ! ! A28 A(19,8,21) 51.4853 estimate D2E/DX2 ! ! A29 A(21,8,28) 71.6166 estimate D2E/DX2 ! ! A30 A(6,9,10) 111.7678 estimate D2E/DX2 ! ! A31 A(6,9,11) 111.4144 estimate D2E/DX2 ! ! A32 A(6,9,12) 111.0348 estimate D2E/DX2 ! ! A33 A(10,9,11) 106.1496 estimate D2E/DX2 ! ! A34 A(10,9,12) 107.9214 estimate D2E/DX2 ! ! A35 A(11,9,12) 108.3374 estimate D2E/DX2 ! ! A36 A(8,19,20) 91.8723 estimate D2E/DX2 ! ! A37 A(8,19,24) 97.8312 estimate D2E/DX2 ! ! A38 A(8,19,29) 153.0518 estimate D2E/DX2 ! ! A39 A(20,19,24) 120.8395 estimate D2E/DX2 ! ! A40 A(20,19,28) 119.1746 estimate D2E/DX2 ! ! A41 A(20,19,29) 98.195 estimate D2E/DX2 ! ! A42 A(24,19,28) 119.1367 estimate D2E/DX2 ! ! A43 A(24,19,29) 98.2787 estimate D2E/DX2 ! ! A44 A(19,20,21) 107.2021 estimate D2E/DX2 ! ! A45 A(19,20,22) 111.9857 estimate D2E/DX2 ! ! A46 A(19,20,23) 111.2865 estimate D2E/DX2 ! ! A47 A(21,20,22) 108.317 estimate D2E/DX2 ! ! A48 A(21,20,23) 108.2977 estimate D2E/DX2 ! ! A49 A(22,20,23) 109.6117 estimate D2E/DX2 ! ! A50 A(8,21,20) 101.9202 estimate D2E/DX2 ! ! A51 A(19,24,25) 111.3574 estimate D2E/DX2 ! ! A52 A(19,24,26) 112.0178 estimate D2E/DX2 ! ! A53 A(19,24,27) 108.2383 estimate D2E/DX2 ! ! A54 A(25,24,26) 109.6475 estimate D2E/DX2 ! ! A55 A(25,24,27) 107.6698 estimate D2E/DX2 ! ! A56 A(26,24,27) 107.7363 estimate D2E/DX2 ! ! A57 A(8,28,29) 156.9666 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 121.6451 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -56.5831 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -119.6846 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 62.0872 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 1.0313 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -177.1969 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.7687 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 1.2458 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.555 estimate D2E/DX2 ! ! D10 D(7,2,3,15) 179.4594 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 178.8191 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.0277 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.5782 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.2685 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.2991 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.7787 estimate D2E/DX2 ! ! D17 D(15,3,4,5) -179.7155 estimate D2E/DX2 ! ! D18 D(15,3,4,14) 0.2068 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0839 estimate D2E/DX2 ! ! D20 D(3,4,5,13) 179.8206 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 179.9938 estimate D2E/DX2 ! ! D22 D(14,4,5,13) -0.1016 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.1304 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.6702 estimate D2E/DX2 ! ! D25 D(13,5,6,7) -179.7747 estimate D2E/DX2 ! ! D26 D(13,5,6,9) -0.2348 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.3713 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.475 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.9202 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.074 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 117.9205 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -123.5038 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -2.6473 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -62.5344 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 56.0413 estimate D2E/DX2 ! ! D36 D(7,6,9,12) 176.8978 estimate D2E/DX2 ! ! D37 D(2,7,8,19) -94.9096 estimate D2E/DX2 ! ! D38 D(2,7,8,21) -32.4706 estimate D2E/DX2 ! ! D39 D(2,7,8,28) -125.2647 estimate D2E/DX2 ! ! D40 D(6,7,8,19) 85.2491 estimate D2E/DX2 ! ! D41 D(6,7,8,21) 147.688 estimate D2E/DX2 ! ! D42 D(6,7,8,28) 54.8939 estimate D2E/DX2 ! ! D43 D(7,8,19,20) 137.6332 estimate D2E/DX2 ! ! D44 D(7,8,19,24) 16.151 estimate D2E/DX2 ! ! D45 D(7,8,19,29) -110.0949 estimate D2E/DX2 ! ! D46 D(21,8,19,20) 13.8224 estimate D2E/DX2 ! ! D47 D(21,8,19,24) -107.6598 estimate D2E/DX2 ! ! D48 D(21,8,19,29) 126.0944 estimate D2E/DX2 ! ! D49 D(7,8,21,20) -114.7706 estimate D2E/DX2 ! ! D50 D(19,8,21,20) -19.3664 estimate D2E/DX2 ! ! D51 D(28,8,21,20) 0.2857 estimate D2E/DX2 ! ! D52 D(7,8,28,29) 102.2774 estimate D2E/DX2 ! ! D53 D(21,8,28,29) -27.2014 estimate D2E/DX2 ! ! D54 D(8,19,20,21) -25.668 estimate D2E/DX2 ! ! D55 D(8,19,20,22) 93.0034 estimate D2E/DX2 ! ! D56 D(8,19,20,23) -143.9193 estimate D2E/DX2 ! ! D57 D(24,19,20,21) 74.6025 estimate D2E/DX2 ! ! D58 D(24,19,20,22) -166.7261 estimate D2E/DX2 ! ! D59 D(24,19,20,23) -43.6489 estimate D2E/DX2 ! ! D60 D(28,19,20,21) -94.757 estimate D2E/DX2 ! ! D61 D(28,19,20,22) 23.9144 estimate D2E/DX2 ! ! D62 D(28,19,20,23) 146.9916 estimate D2E/DX2 ! ! D63 D(29,19,20,21) 179.4005 estimate D2E/DX2 ! ! D64 D(29,19,20,22) -61.928 estimate D2E/DX2 ! ! D65 D(29,19,20,23) 61.1492 estimate D2E/DX2 ! ! D66 D(8,19,24,25) 137.0515 estimate D2E/DX2 ! ! D67 D(8,19,24,26) -99.7489 estimate D2E/DX2 ! ! D68 D(8,19,24,27) 18.8868 estimate D2E/DX2 ! ! D69 D(20,19,24,25) 40.1289 estimate D2E/DX2 ! ! D70 D(20,19,24,26) 163.3285 estimate D2E/DX2 ! ! D71 D(20,19,24,27) -78.0357 estimate D2E/DX2 ! ! D72 D(28,19,24,25) -150.5076 estimate D2E/DX2 ! ! D73 D(28,19,24,26) -27.308 estimate D2E/DX2 ! ! D74 D(28,19,24,27) 91.3278 estimate D2E/DX2 ! ! D75 D(29,19,24,25) -64.6232 estimate D2E/DX2 ! ! D76 D(29,19,24,26) 58.5764 estimate D2E/DX2 ! ! D77 D(29,19,24,27) 177.2121 estimate D2E/DX2 ! ! D78 D(29,19,28,8) 176.3293 estimate D2E/DX2 ! ! D79 D(19,20,21,8) 25.8963 estimate D2E/DX2 ! ! D80 D(22,20,21,8) -95.122 estimate D2E/DX2 ! ! D81 D(23,20,21,8) 146.0714 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 174. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506994 3 6 0 1.197795 0.000000 2.219183 4 6 0 1.219310 -0.025501 3.612228 5 6 0 0.007753 -0.057977 4.304288 6 6 0 -1.212715 -0.063642 3.637207 7 6 0 -1.249086 -0.038639 2.205655 8 8 0 -2.378712 -0.053543 1.557842 9 6 0 -2.510605 -0.106264 4.398617 10 1 0 -3.117939 0.785839 4.215833 11 1 0 -3.124291 -0.959789 4.094674 12 1 0 -2.332226 -0.176860 5.473676 13 1 0 0.013253 -0.081011 5.390726 14 1 0 2.160759 -0.021478 4.149410 15 1 0 2.135267 0.020684 1.670047 16 1 0 -0.534909 -0.867949 -0.398732 17 1 0 -0.501912 0.880495 -0.410544 18 1 0 1.020012 -0.018362 -0.389738 19 6 0 -3.503862 2.020031 1.179004 20 6 0 -3.835468 1.640639 -0.218945 21 1 0 -3.082912 0.917167 -0.544913 22 1 0 -4.814936 1.171963 -0.292508 23 1 0 -3.791678 2.503648 -0.884432 24 6 0 -2.365213 2.924223 1.471720 25 1 0 -2.305018 3.735138 0.745032 26 1 0 -2.420150 3.337122 2.476987 27 1 0 -1.437622 2.342750 1.399453 28 1 0 -3.981622 1.504313 1.987438 29 35 0 -5.465742 3.738393 1.577788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506994 0.000000 3 C 2.521802 1.393531 0.000000 4 C 3.812552 2.432977 1.393444 0.000000 5 C 4.304685 2.797906 2.401505 1.395662 0.000000 6 C 3.834580 2.452048 2.797393 2.432452 1.390889 7 C 2.535078 1.431725 2.447224 2.841055 2.446278 8 O 2.843942 2.379858 3.637533 4.143314 3.638434 9 C 5.065793 3.830916 4.302727 3.812767 2.520586 10 H 5.302106 4.204390 4.819722 4.453575 3.238796 11 H 5.239155 4.168751 4.808232 4.469062 3.266022 12 H 5.952452 4.604902 4.804587 4.012643 2.618607 13 H 5.391351 3.884600 3.386502 2.149584 1.086697 14 H 4.678348 3.413459 2.157205 1.083931 2.158878 15 H 2.710876 2.141583 1.086661 2.147831 3.386994 16 H 1.094738 2.161308 3.257158 4.458116 4.803013 17 H 1.093496 2.168902 3.252651 4.468347 4.834265 18 H 1.092088 2.153683 2.615036 4.006932 4.802095 19 C 4.212793 4.057728 5.221885 5.693253 5.139743 20 C 4.177374 4.514574 5.828371 6.557796 6.173757 21 H 3.262280 3.815214 5.177439 6.056364 5.832483 22 H 4.964138 5.272126 6.620803 7.286495 6.775073 23 H 4.628963 5.134588 6.387137 7.192116 6.922457 24 C 4.038722 3.761191 4.669562 5.111892 4.748465 25 H 4.451903 4.454767 5.328610 5.897805 5.692533 26 H 4.809260 4.234903 4.928730 5.083470 4.556363 27 H 3.084430 2.750782 3.620202 4.190975 4.036169 28 H 4.697465 4.283351 5.398428 5.659502 4.870693 29 Br 6.807300 6.622306 7.667444 7.936987 7.197595 6 7 8 9 10 6 C 0.000000 7 C 1.432233 0.000000 8 O 2.383991 1.302283 0.000000 9 C 1.505350 2.530827 2.844324 0.000000 10 H 2.164787 2.865867 2.883736 1.094583 0.000000 11 H 2.160203 2.816613 2.795119 1.094303 1.749840 12 H 2.153773 3.445614 3.918051 1.092041 1.768135 13 H 2.139656 3.426365 4.518103 2.711969 3.454875 14 H 3.412398 3.924986 5.227241 4.678775 5.340489 15 H 3.884047 3.426987 4.515984 5.389373 5.887500 16 H 4.170748 2.825002 2.809101 5.243863 5.540873 17 H 4.216743 2.871859 2.875647 5.304391 5.315629 18 H 4.604716 3.447503 3.917350 5.949901 6.243449 19 C 3.953961 3.221204 2.389391 3.984169 3.300681 20 C 4.965211 3.922759 2.854709 5.111635 4.573050 21 H 4.685056 3.441236 2.420692 5.080692 4.762686 22 H 5.472237 4.519034 3.295580 5.380564 4.832601 23 H 5.804071 4.740953 3.807939 6.030207 5.423790 24 C 3.865866 3.250070 2.979042 4.215651 3.559415 25 H 4.897809 4.182082 3.875589 5.305404 4.626625 26 H 3.790674 3.583403 3.513283 3.944331 3.165365 27 H 3.293759 2.521215 2.579333 4.017953 3.630349 28 H 3.584280 3.145644 2.276134 3.251405 2.495576 29 Br 6.065057 5.695646 4.889676 5.609929 4.603155 11 12 13 14 15 11 H 0.000000 12 H 1.772566 0.000000 13 H 3.506592 2.348902 0.000000 14 H 5.367977 4.686655 2.481168 0.000000 15 H 5.873934 5.870699 4.284477 2.479852 0.000000 16 H 5.186910 6.180059 5.868354 5.354319 3.492757 17 H 5.528156 6.252366 5.902934 5.356916 3.467398 18 H 6.178308 6.755904 5.867816 4.680297 2.342655 19 C 4.186232 4.964198 5.875635 6.714090 6.003190 20 C 5.086778 6.161896 7.017488 7.602624 6.468557 21 H 5.005042 6.163102 6.768634 7.100268 5.739261 22 H 5.162366 6.421219 7.561780 8.355553 7.313166 23 H 6.101828 7.052705 7.780461 8.194347 6.915139 24 C 4.747804 5.062949 5.481527 6.027569 5.359496 25 H 5.825260 6.137144 6.443590 6.756117 5.862504 26 H 4.645016 4.619084 5.108323 5.921311 5.692253 27 H 4.584303 4.873196 4.889777 5.108834 4.269748 28 H 3.353694 4.207220 5.482212 6.688124 6.302240 29 Br 5.821514 6.350281 7.690626 8.883320 8.461986 16 17 18 19 20 16 H 0.000000 17 H 1.748796 0.000000 18 H 1.771908 1.767662 0.000000 19 C 4.432197 3.582863 5.203982 0.000000 20 C 4.149582 3.424489 5.133920 1.485988 0.000000 21 H 3.114535 2.584755 4.211089 2.089354 1.093622 22 H 4.742485 4.324472 5.955916 2.145573 1.088314 23 H 4.712761 3.698885 5.455054 2.138806 1.090676 24 C 4.607513 3.345390 4.856293 1.483162 2.582167 25 H 5.062598 3.568688 5.141234 2.137089 2.767391 26 H 5.431991 4.248822 5.595722 2.143343 3.485574 27 H 3.789057 2.507954 3.849158 2.102878 2.976884 28 H 4.816769 4.271750 5.743330 1.071347 2.215416 29 Br 7.031226 6.063056 7.749153 2.638327 3.207275 21 22 23 24 25 21 H 0.000000 22 H 1.768767 0.000000 23 H 1.770465 1.780679 0.000000 24 C 2.934310 3.490568 2.786241 0.000000 25 H 3.195315 3.734440 2.526237 1.090542 0.000000 26 H 3.927762 4.253589 3.724903 1.088148 1.780826 27 H 2.918874 3.954710 3.283839 1.097159 1.766179 28 H 2.750494 2.450107 3.046701 2.212440 3.054694 29 Br 4.259467 3.241623 3.223292 3.207398 3.268588 26 27 28 29 26 H 0.000000 27 H 1.764998 0.000000 28 H 2.457040 2.742379 0.000000 29 Br 3.200813 4.266775 2.713216 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417008 2.487836 0.151174 2 6 0 -2.725844 1.025533 -0.042009 3 6 0 -3.842667 0.623929 -0.772316 4 6 0 -4.159580 -0.722467 -0.941050 5 6 0 -3.337201 -1.686618 -0.356262 6 6 0 -2.214353 -1.334234 0.385094 7 6 0 -1.877780 0.045940 0.567106 8 8 0 -0.837581 0.401632 1.265253 9 6 0 -1.341776 -2.386487 1.015531 10 1 0 -0.322594 -2.360735 0.617138 11 1 0 -1.250350 -2.235233 2.095467 12 1 0 -1.745410 -3.386173 0.841576 13 1 0 -3.576946 -2.739384 -0.479211 14 1 0 -5.030550 -1.016225 -1.515528 15 1 0 -4.478647 1.383222 -1.219345 16 1 0 -2.377923 2.750184 1.213293 17 1 0 -1.442968 2.760133 -0.264559 18 1 0 -3.173979 3.112617 -0.327679 19 6 0 1.289705 0.486075 0.180489 20 6 0 1.636824 1.764488 0.853787 21 1 0 0.696712 2.266581 1.098942 22 1 0 2.188667 1.601710 1.777583 23 1 0 2.211199 2.416140 0.194228 24 6 0 0.802870 0.472305 -1.220429 25 1 0 1.347910 1.187590 -1.837341 26 1 0 0.867921 -0.518667 -1.665185 27 1 0 -0.253200 0.769750 -1.219892 28 1 0 1.228328 -0.411044 0.762894 29 35 0 3.740952 -0.384324 -0.260603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0718864 0.2316341 0.2092891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6880908884 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38650531 A.U. after 18 cycles NFock= 18 Conv=0.28D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.61192 -62.26644 -56.08467 -56.08313 -56.08309 Alpha occ. eigenvalues -- -18.92721 -10.12833 -10.07778 -10.05608 -10.05468 Alpha occ. eigenvalues -- -10.04828 -10.04393 -10.04299 -10.04286 -10.04076 Alpha occ. eigenvalues -- -10.03939 -10.03747 -8.48463 -6.31060 -6.30576 Alpha occ. eigenvalues -- -6.30563 -2.42166 -2.42038 -2.42029 -2.41643 Alpha occ. eigenvalues -- -2.41642 -0.83797 -0.71511 -0.69029 -0.65590 Alpha occ. eigenvalues -- -0.61809 -0.59265 -0.55825 -0.55677 -0.54952 Alpha occ. eigenvalues -- -0.46846 -0.44944 -0.44681 -0.36604 -0.35949 Alpha occ. eigenvalues -- -0.35204 -0.33362 -0.31328 -0.31013 -0.30283 Alpha occ. eigenvalues -- -0.29133 -0.28649 -0.28420 -0.28092 -0.26623 Alpha occ. eigenvalues -- -0.26017 -0.25411 -0.24998 -0.22866 -0.22117 Alpha occ. eigenvalues -- -0.21611 -0.18362 -0.13142 -0.11711 -0.11290 Alpha occ. eigenvalues -- -0.11228 -0.09783 -0.06102 Alpha virt. eigenvalues -- 0.04969 0.09366 0.10253 0.10892 0.11367 Alpha virt. eigenvalues -- 0.11990 0.12177 0.12638 0.13726 0.14068 Alpha virt. eigenvalues -- 0.14287 0.14575 0.14856 0.15510 0.16479 Alpha virt. eigenvalues -- 0.16702 0.17064 0.17170 0.17409 0.17874 Alpha virt. eigenvalues -- 0.18669 0.19514 0.19605 0.20379 0.20578 Alpha virt. eigenvalues -- 0.21170 0.21715 0.22024 0.22548 0.23733 Alpha virt. eigenvalues -- 0.24078 0.24542 0.24704 0.25152 0.25786 Alpha virt. eigenvalues -- 0.25895 0.26009 0.26263 0.27533 0.27625 Alpha virt. eigenvalues -- 0.28387 0.29010 0.29223 0.29979 0.30550 Alpha virt. eigenvalues -- 0.30637 0.30963 0.31224 0.31889 0.32077 Alpha virt. eigenvalues -- 0.32566 0.32943 0.33657 0.33700 0.33925 Alpha virt. eigenvalues -- 0.34913 0.35038 0.35572 0.36159 0.36764 Alpha virt. eigenvalues -- 0.36999 0.37793 0.38665 0.38937 0.39311 Alpha virt. eigenvalues -- 0.40185 0.41053 0.41618 0.41961 0.42702 Alpha virt. eigenvalues -- 0.43434 0.43972 0.44688 0.46250 0.47475 Alpha virt. eigenvalues -- 0.48501 0.49037 0.49242 0.49890 0.50243 Alpha virt. eigenvalues -- 0.50504 0.51929 0.53128 0.53351 0.54079 Alpha virt. eigenvalues -- 0.54138 0.55277 0.55485 0.56158 0.57335 Alpha virt. eigenvalues -- 0.58559 0.59715 0.60635 0.61633 0.62479 Alpha virt. eigenvalues -- 0.63392 0.63442 0.63867 0.64408 0.64905 Alpha virt. eigenvalues -- 0.65188 0.65837 0.66053 0.66930 0.68123 Alpha virt. eigenvalues -- 0.68434 0.69255 0.69322 0.70304 0.70992 Alpha virt. eigenvalues -- 0.71439 0.72579 0.72987 0.73879 0.74133 Alpha virt. eigenvalues -- 0.75295 0.75519 0.76304 0.77385 0.77586 Alpha virt. eigenvalues -- 0.78313 0.78943 0.79478 0.80117 0.80260 Alpha virt. eigenvalues -- 0.80715 0.81477 0.82186 0.82980 0.83407 Alpha virt. eigenvalues -- 0.84196 0.84779 0.85764 0.86145 0.86385 Alpha virt. eigenvalues -- 0.87826 0.89146 0.89438 0.90646 0.91979 Alpha virt. eigenvalues -- 0.92459 0.92868 0.94319 0.95101 0.96114 Alpha virt. eigenvalues -- 0.97140 0.97584 0.98915 0.99852 1.01115 Alpha virt. eigenvalues -- 1.02431 1.04939 1.05522 1.06711 1.07363 Alpha virt. eigenvalues -- 1.09196 1.11818 1.12311 1.13582 1.14788 Alpha virt. eigenvalues -- 1.15869 1.17057 1.18625 1.19447 1.20383 Alpha virt. eigenvalues -- 1.21736 1.22359 1.23119 1.26323 1.26583 Alpha virt. eigenvalues -- 1.27885 1.29334 1.31215 1.32082 1.32228 Alpha virt. eigenvalues -- 1.33179 1.34051 1.34908 1.37240 1.37535 Alpha virt. eigenvalues -- 1.39844 1.41360 1.41811 1.42530 1.42936 Alpha virt. eigenvalues -- 1.44432 1.45146 1.46048 1.46880 1.47207 Alpha virt. eigenvalues -- 1.47999 1.49551 1.49933 1.51151 1.51422 Alpha virt. eigenvalues -- 1.54426 1.56003 1.56775 1.57321 1.59770 Alpha virt. eigenvalues -- 1.60129 1.61574 1.64812 1.66787 1.67161 Alpha virt. eigenvalues -- 1.68863 1.72735 1.72952 1.76983 1.82961 Alpha virt. eigenvalues -- 1.84521 1.86033 1.87150 1.88323 1.89266 Alpha virt. eigenvalues -- 1.90325 1.92107 1.93149 1.94498 1.96401 Alpha virt. eigenvalues -- 1.98248 1.99376 2.01621 2.02262 2.03776 Alpha virt. eigenvalues -- 2.04900 2.05763 2.06685 2.09772 2.10586 Alpha virt. eigenvalues -- 2.11665 2.12360 2.13418 2.15139 2.18844 Alpha virt. eigenvalues -- 2.19907 2.21003 2.22082 2.23309 2.25360 Alpha virt. eigenvalues -- 2.27969 2.30550 2.33219 2.33875 2.34239 Alpha virt. eigenvalues -- 2.34933 2.36073 2.37080 2.37801 2.38723 Alpha virt. eigenvalues -- 2.40330 2.44881 2.45439 2.45838 2.47280 Alpha virt. eigenvalues -- 2.48321 2.49268 2.49913 2.51365 2.53887 Alpha virt. eigenvalues -- 2.54848 2.56632 2.57268 2.60731 2.64872 Alpha virt. eigenvalues -- 2.67745 2.68689 2.69622 2.78109 2.78596 Alpha virt. eigenvalues -- 2.79382 2.80427 2.81583 2.82788 2.83359 Alpha virt. eigenvalues -- 2.84015 2.84655 2.86214 2.89112 2.89402 Alpha virt. eigenvalues -- 2.90037 2.91052 2.94497 2.94913 2.97590 Alpha virt. eigenvalues -- 2.99121 3.00210 3.04018 3.06031 3.06577 Alpha virt. eigenvalues -- 3.07331 3.11816 3.17285 3.21517 3.22684 Alpha virt. eigenvalues -- 3.23628 3.25434 3.28058 3.29197 3.30383 Alpha virt. eigenvalues -- 3.31462 3.31647 3.32356 3.33839 3.35211 Alpha virt. eigenvalues -- 3.37656 3.38166 3.40703 3.42098 3.42763 Alpha virt. eigenvalues -- 3.43424 3.45190 3.47864 3.50041 3.51193 Alpha virt. eigenvalues -- 3.52142 3.54547 3.55089 3.57537 3.59117 Alpha virt. eigenvalues -- 3.60291 3.62100 3.62510 3.63152 3.64270 Alpha virt. eigenvalues -- 3.64937 3.65955 3.66069 3.68060 3.69859 Alpha virt. eigenvalues -- 3.71187 3.72422 3.73041 3.73966 3.74138 Alpha virt. eigenvalues -- 3.75635 3.76264 3.78141 3.79937 3.81237 Alpha virt. eigenvalues -- 3.81558 3.84169 3.85945 3.88487 3.88862 Alpha virt. eigenvalues -- 3.91889 3.95228 3.96272 3.98676 3.99231 Alpha virt. eigenvalues -- 4.03198 4.07561 4.08208 4.11974 4.19034 Alpha virt. eigenvalues -- 4.19728 4.25276 4.26475 4.32074 4.32665 Alpha virt. eigenvalues -- 4.33575 4.34348 4.35394 4.35755 4.39377 Alpha virt. eigenvalues -- 4.42102 4.48104 4.50124 4.53723 4.62238 Alpha virt. eigenvalues -- 4.73672 4.75687 4.79432 4.97908 4.99697 Alpha virt. eigenvalues -- 5.34683 5.42067 5.61238 6.17419 6.40039 Alpha virt. eigenvalues -- 6.41186 6.45586 6.48041 6.51107 6.94959 Alpha virt. eigenvalues -- 7.04973 7.17572 7.28597 7.47803 7.53880 Alpha virt. eigenvalues -- 7.76237 7.77580 7.87085 23.80377 23.92217 Alpha virt. eigenvalues -- 24.06180 24.08266 24.12564 24.17300 24.21078 Alpha virt. eigenvalues -- 24.24069 24.31025 24.31328 24.40074 48.19847 Alpha virt. eigenvalues -- 50.28199 289.97642 289.98941 290.083841021.00827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.126590 0.101765 -0.528095 -0.068015 0.297425 -0.875412 2 C 0.101765 10.340232 -2.579251 0.946065 -0.837620 1.460603 3 C -0.528095 -2.579251 9.754867 -0.520088 0.534724 -1.530737 4 C -0.068015 0.946065 -0.520088 6.218289 -0.594572 1.404566 5 C 0.297425 -0.837620 0.534724 -0.594572 8.622498 -2.950738 6 C -0.875412 1.460603 -1.530737 1.404566 -2.950738 13.233983 7 C 0.428590 -3.554422 0.994225 -1.620547 1.909671 -6.563267 8 O -0.122662 -0.063368 -0.084289 0.021270 -0.040019 0.060462 9 C -0.170390 -0.509441 0.193969 0.027038 -0.631285 0.823444 10 H -0.000621 0.045318 0.012244 -0.007296 -0.010523 -0.024509 11 H 0.001510 -0.015216 -0.007579 -0.002057 -0.053158 -0.027766 12 H 0.000543 0.000046 -0.004222 0.023302 0.047729 -0.134754 13 H -0.004222 -0.036184 0.055882 -0.038979 0.312132 -0.007359 14 H 0.002068 0.012808 -0.050100 0.385630 -0.045517 0.015504 15 H 0.034073 -0.014099 0.296157 -0.038011 0.057940 -0.047501 16 H 0.457520 -0.068278 -0.124268 -0.000498 -0.005681 0.014997 17 H 0.384395 -0.017473 0.045481 -0.004431 0.008282 0.022998 18 H 0.419726 -0.123262 0.069209 0.018933 -0.005479 0.003057 19 C -0.069370 0.040228 -0.087716 0.053432 -0.161590 0.635409 20 C 0.038966 0.008896 0.030556 -0.014729 0.027045 -0.239850 21 H -0.005969 -0.024012 -0.005497 0.000405 -0.000595 0.020317 22 H 0.000614 0.000668 0.000600 -0.000076 0.000331 -0.000253 23 H -0.000241 -0.000434 -0.000075 0.000039 -0.000046 0.000493 24 C 0.015909 -0.015897 0.016775 -0.010823 0.099156 -0.119628 25 H 0.001098 -0.005385 -0.005552 0.000612 -0.000057 0.006730 26 H 0.001895 -0.013849 -0.003179 -0.000244 0.006533 -0.003585 27 H -0.013986 0.099619 0.014829 0.006263 -0.014125 0.040150 28 H 0.003016 0.010359 -0.000668 -0.000400 0.005871 0.013680 29 Br 0.000576 0.011488 -0.000735 0.000695 -0.002099 -0.011375 7 8 9 10 11 12 1 C 0.428590 -0.122662 -0.170390 -0.000621 0.001510 0.000543 2 C -3.554422 -0.063368 -0.509441 0.045318 -0.015216 0.000046 3 C 0.994225 -0.084289 0.193969 0.012244 -0.007579 -0.004222 4 C -1.620547 0.021270 0.027038 -0.007296 -0.002057 0.023302 5 C 1.909671 -0.040019 -0.631285 -0.010523 -0.053158 0.047729 6 C -6.563267 0.060462 0.823444 -0.024509 -0.027766 -0.134754 7 C 15.524867 0.281078 -0.710188 -0.062718 0.049344 -0.005207 8 O 0.281078 8.721146 -0.072047 0.002775 -0.001674 0.001176 9 C -0.710188 -0.072047 6.231113 0.405245 0.416670 0.431039 10 H -0.062718 0.002775 0.405245 0.595291 -0.040329 -0.033127 11 H 0.049344 -0.001674 0.416670 -0.040329 0.589983 -0.034355 12 H -0.005207 0.001176 0.431039 -0.033127 -0.034355 0.619980 13 H -0.012014 -0.001162 0.035860 0.000301 0.000439 0.003971 14 H 0.003859 0.000196 0.001993 0.000025 0.000020 -0.000103 15 H 0.021000 -0.001353 -0.004405 -0.000002 -0.000004 0.000002 16 H 0.083080 0.001835 0.000353 -0.000003 0.000007 0.000001 17 H -0.081501 0.000299 0.000206 -0.000004 -0.000001 -0.000000 18 H -0.022871 0.001235 0.000734 0.000000 0.000000 -0.000001 19 C -0.723137 0.176540 0.121333 0.002601 0.000383 -0.001238 20 C 0.243948 -0.119916 -0.037163 -0.002158 0.002143 0.000079 21 H 0.025123 -0.021499 0.002524 -0.000025 0.000004 -0.000000 22 H -0.004881 0.002057 0.000381 -0.000001 -0.000015 -0.000000 23 H -0.002830 0.003630 -0.000649 0.000011 -0.000000 0.000000 24 C 0.120376 -0.057611 -0.057929 -0.003549 -0.000902 0.001273 25 H 0.001755 0.001348 -0.000685 0.000014 -0.000003 0.000000 26 H 0.012374 0.001753 -0.001752 0.000704 -0.000039 -0.000019 27 H -0.121188 -0.015994 0.002339 -0.000184 0.000081 -0.000003 28 H -0.014262 -0.027355 -0.017883 0.000561 0.000625 0.000011 29 Br -0.014070 0.017797 0.008176 0.002459 -0.000356 -0.000028 13 14 15 16 17 18 1 C -0.004222 0.002068 0.034073 0.457520 0.384395 0.419726 2 C -0.036184 0.012808 -0.014099 -0.068278 -0.017473 -0.123262 3 C 0.055882 -0.050100 0.296157 -0.124268 0.045481 0.069209 4 C -0.038979 0.385630 -0.038011 -0.000498 -0.004431 0.018933 5 C 0.312132 -0.045517 0.057940 -0.005681 0.008282 -0.005479 6 C -0.007359 0.015504 -0.047501 0.014997 0.022998 0.003057 7 C -0.012014 0.003859 0.021000 0.083080 -0.081501 -0.022871 8 O -0.001162 0.000196 -0.001353 0.001835 0.000299 0.001235 9 C 0.035860 0.001993 -0.004405 0.000353 0.000206 0.000734 10 H 0.000301 0.000025 -0.000002 -0.000003 -0.000004 0.000000 11 H 0.000439 0.000020 -0.000004 0.000007 -0.000001 0.000000 12 H 0.003971 -0.000103 0.000002 0.000001 -0.000000 -0.000001 13 H 0.654101 -0.006474 -0.000834 -0.000003 -0.000004 0.000002 14 H -0.006474 0.644618 -0.006709 0.000019 0.000027 -0.000104 15 H -0.000834 -0.006709 0.656682 0.000512 0.000374 0.003976 16 H -0.000003 0.000019 0.000512 0.596451 -0.044266 -0.034340 17 H -0.000004 0.000027 0.000374 -0.044266 0.617782 -0.034267 18 H 0.000002 -0.000104 0.003976 -0.034340 -0.034267 0.618561 19 C 0.001105 -0.000006 -0.000708 0.001034 0.008787 -0.001588 20 C -0.000120 0.000007 0.000198 -0.000832 -0.005731 0.000868 21 H 0.000000 0.000000 -0.000004 0.001488 -0.001764 0.000079 22 H -0.000000 0.000000 0.000000 -0.000047 0.000106 -0.000002 23 H 0.000000 -0.000000 0.000000 -0.000034 0.000174 0.000003 24 C -0.000676 0.000052 0.000270 0.001669 -0.001304 0.000518 25 H -0.000000 0.000000 0.000001 -0.000010 0.000080 0.000005 26 H 0.000001 0.000000 0.000003 -0.000018 0.000151 -0.000005 27 H -0.000002 -0.000006 0.000032 0.000797 -0.004121 0.000121 28 H -0.000011 0.000000 0.000001 0.000023 -0.000136 0.000003 29 Br -0.000010 0.000000 0.000007 -0.000108 0.000543 -0.000010 19 20 21 22 23 24 1 C -0.069370 0.038966 -0.005969 0.000614 -0.000241 0.015909 2 C 0.040228 0.008896 -0.024012 0.000668 -0.000434 -0.015897 3 C -0.087716 0.030556 -0.005497 0.000600 -0.000075 0.016775 4 C 0.053432 -0.014729 0.000405 -0.000076 0.000039 -0.010823 5 C -0.161590 0.027045 -0.000595 0.000331 -0.000046 0.099156 6 C 0.635409 -0.239850 0.020317 -0.000253 0.000493 -0.119628 7 C -0.723137 0.243948 0.025123 -0.004881 -0.002830 0.120376 8 O 0.176540 -0.119916 -0.021499 0.002057 0.003630 -0.057611 9 C 0.121333 -0.037163 0.002524 0.000381 -0.000649 -0.057929 10 H 0.002601 -0.002158 -0.000025 -0.000001 0.000011 -0.003549 11 H 0.000383 0.002143 0.000004 -0.000015 -0.000000 -0.000902 12 H -0.001238 0.000079 -0.000000 -0.000000 0.000000 0.001273 13 H 0.001105 -0.000120 0.000000 -0.000000 0.000000 -0.000676 14 H -0.000006 0.000007 0.000000 0.000000 -0.000000 0.000052 15 H -0.000708 0.000198 -0.000004 0.000000 0.000000 0.000270 16 H 0.001034 -0.000832 0.001488 -0.000047 -0.000034 0.001669 17 H 0.008787 -0.005731 -0.001764 0.000106 0.000174 -0.001304 18 H -0.001588 0.000868 0.000079 -0.000002 0.000003 0.000518 19 C 5.672574 -0.170115 -0.024890 0.012102 -0.070270 -0.151227 20 C -0.170115 5.538867 0.414481 0.369034 0.420519 0.008573 21 H -0.024890 0.414481 0.531135 -0.029574 -0.035781 -0.019696 22 H 0.012102 0.369034 -0.029574 0.554288 -0.026080 0.005345 23 H -0.070270 0.420519 -0.035781 -0.026080 0.573637 0.011133 24 C -0.151227 0.008573 -0.019696 0.005345 0.011133 5.515376 25 H -0.061525 0.008595 0.000263 -0.000163 0.004393 0.417756 26 H 0.008232 0.002130 -0.000340 -0.000312 -0.000192 0.383590 27 H -0.030886 -0.007260 0.001883 -0.000398 0.000240 0.398634 28 H 0.439169 -0.030720 0.000286 -0.007286 0.005818 -0.029302 29 Br 0.172231 -0.077788 0.006509 -0.004372 -0.006145 -0.073838 25 26 27 28 29 1 C 0.001098 0.001895 -0.013986 0.003016 0.000576 2 C -0.005385 -0.013849 0.099619 0.010359 0.011488 3 C -0.005552 -0.003179 0.014829 -0.000668 -0.000735 4 C 0.000612 -0.000244 0.006263 -0.000400 0.000695 5 C -0.000057 0.006533 -0.014125 0.005871 -0.002099 6 C 0.006730 -0.003585 0.040150 0.013680 -0.011375 7 C 0.001755 0.012374 -0.121188 -0.014262 -0.014070 8 O 0.001348 0.001753 -0.015994 -0.027355 0.017797 9 C -0.000685 -0.001752 0.002339 -0.017883 0.008176 10 H 0.000014 0.000704 -0.000184 0.000561 0.002459 11 H -0.000003 -0.000039 0.000081 0.000625 -0.000356 12 H 0.000000 -0.000019 -0.000003 0.000011 -0.000028 13 H -0.000000 0.000001 -0.000002 -0.000011 -0.000010 14 H 0.000000 0.000000 -0.000006 0.000000 0.000000 15 H 0.000001 0.000003 0.000032 0.000001 0.000007 16 H -0.000010 -0.000018 0.000797 0.000023 -0.000108 17 H 0.000080 0.000151 -0.004121 -0.000136 0.000543 18 H 0.000005 -0.000005 0.000121 0.000003 -0.000010 19 C -0.061525 0.008232 -0.030886 0.439169 0.172231 20 C 0.008595 0.002130 -0.007260 -0.030720 -0.077788 21 H 0.000263 -0.000340 0.001883 0.000286 0.006509 22 H -0.000163 -0.000312 -0.000398 -0.007286 -0.004372 23 H 0.004393 -0.000192 0.000240 0.005818 -0.006145 24 C 0.417756 0.383590 0.398634 -0.029302 -0.073838 25 H 0.569931 -0.026991 -0.033874 0.005889 -0.005456 26 H -0.026991 0.537816 -0.031270 -0.008283 -0.003619 27 H -0.033874 -0.031270 0.540169 0.000850 0.006747 28 H 0.005889 -0.008283 0.000850 0.516796 -0.031765 29 Br -0.005456 -0.003619 0.006747 -0.031765 35.646833 Mulliken charges: 1 1 C -0.457297 2 C 0.800096 3 C -0.487465 4 C -0.185774 5 C -0.576233 6 C 0.780343 7 C -0.186187 8 O -0.665646 9 C -0.488602 10 H 0.117499 11 H 0.122243 12 H 0.083906 13 H 0.044261 14 H 0.042192 15 H 0.042399 16 H 0.118599 17 H 0.105318 18 H 0.084898 19 C 0.209106 20 C -0.408522 21 H 0.165149 22 H 0.127931 23 H 0.122687 24 C -0.454021 25 H 0.121233 26 H 0.138514 27 H 0.160543 28 H 0.165115 29 Br -0.642287 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148481 2 C 0.800096 3 C -0.445066 4 C -0.143582 5 C -0.531972 6 C 0.780343 7 C -0.186187 8 O -0.665646 9 C -0.164954 19 C 0.374221 20 C 0.007246 24 C -0.033731 29 Br -0.642287 Electronic spatial extent (au): = 4929.6033 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0810 Y= 1.6443 Z= -1.0215 Tot= 3.6386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.8715 YY= -101.3543 ZZ= -105.2089 XY= 4.4123 XZ= 4.2365 YZ= -1.5144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3933 YY= 21.1240 ZZ= 17.2693 XY= 4.4123 XZ= 4.2365 YZ= -1.5144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2282 YYY= -7.2990 ZZZ= -2.3749 XYY= 42.6647 XXY= 22.7911 XXZ= 10.5548 XZZ= 48.5424 YZZ= -1.1248 YYZ= -2.7498 XYZ= 0.5274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5686.2472 YYYY= -1253.5346 ZZZZ= -500.3673 XXXY= -18.1842 XXXZ= 33.5332 YYYX= -21.9054 YYYZ= 8.7220 ZZZX= -40.1610 ZZZY= 1.1396 XXYY= -1013.6280 XXZZ= -899.1434 YYZZ= -288.9626 XXYZ= -1.3388 YYXZ= -6.2179 ZZXY= -14.7836 N-N= 1.037688090888D+03 E-N=-9.419923483622D+03 KE= 3.073274628675D+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 -0.000878753 -0.000557087 0.000729692 2 6 0.003256592 -0.000170750 0.001267924 3 6 -0.002021409 0.000018936 0.000160727 4 6 0.000266248 -0.000132689 -0.000142517 5 6 -0.001252801 -0.000009441 -0.002192223 6 6 0.002467107 -0.000266184 0.002575143 7 6 -0.008771484 -0.000893403 -0.005351712 8 8 0.007361074 0.000390171 0.003153918 9 6 -0.000271357 -0.000062279 -0.001184909 10 1 -0.000125399 -0.000201261 -0.000119486 11 1 0.000019922 0.000262451 -0.000945846 12 1 0.000570351 0.000155642 0.000899426 13 1 0.000008422 0.000042282 0.000537136 14 1 0.000373704 0.000044283 0.000164426 15 1 0.000613910 0.000035337 -0.000271517 16 1 -0.000785399 0.000033413 0.000421378 17 1 -0.000353682 0.000242074 -0.000174799 18 1 0.001097411 0.000190669 -0.000057113 19 6 -0.009577295 0.006878903 0.003000896 20 6 0.002044982 -0.001692990 -0.001381391 21 1 0.000209272 -0.001557104 0.000564419 22 1 -0.000027835 0.000779794 0.000466126 23 1 -0.001122001 0.001012248 0.000428340 24 6 0.002924714 -0.001283947 -0.000607085 25 1 -0.001098934 0.000875046 0.000255590 26 1 -0.000673144 0.000287079 -0.000482009 27 1 0.000328646 -0.000052976 0.000581743 28 1 0.000892413 -0.000989486 -0.000809951 29 35 0.004524726 -0.003378728 -0.001486324 ------------------------------------------------------------------- Cartesian Forces: Max 0.009577295 RMS 0.002218487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006867654 RMS 0.000861078 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00673 0.00695 0.00781 0.00989 0.01052 Eigenvalues --- 0.01419 0.01456 0.01697 0.01737 0.02056 Eigenvalues --- 0.02159 0.02169 0.02175 0.02182 0.02247 Eigenvalues --- 0.02655 0.02984 0.03159 0.03522 0.03934 Eigenvalues --- 0.04724 0.04887 0.05245 0.05315 0.06903 Eigenvalues --- 0.07064 0.07092 0.07127 0.07138 0.08028 Eigenvalues --- 0.08947 0.09602 0.10962 0.11484 0.12574 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17710 0.22085 0.23444 Eigenvalues --- 0.24901 0.24988 0.24999 0.25000 0.30169 Eigenvalues --- 0.31211 0.31655 0.31822 0.32393 0.33998 Eigenvalues --- 0.34210 0.34271 0.34288 0.34320 0.34412 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35008 Eigenvalues --- 0.35028 0.35197 0.35201 0.35523 0.38736 Eigenvalues --- 0.39687 0.43898 0.45039 0.46606 0.46982 Eigenvalues --- 0.66563 Eigenvectors required to have negative eigenvalues: D3 D1 D5 D4 D2 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D6 D35 D36 D32 D34 1 -0.40825 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=6.742047654D-03 Lambda=-1.30210628D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752554 RMS(Int)= 0.00057291 Iteration 2 RMS(Cart)= 0.00059337 RMS(Int)= 0.00006923 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00006923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84780 -0.00092 0.00000 -0.00289 -0.00289 2.84491 R2 2.06875 0.00020 0.00000 0.00059 0.00059 2.06935 R3 2.06641 0.00042 0.00000 0.00123 0.00123 2.06763 R4 2.06375 0.00104 0.00000 0.00300 0.00300 2.06675 R5 2.63339 -0.00121 0.00000 -0.00257 -0.00257 2.63082 R6 2.70557 0.00035 0.00000 0.00090 0.00090 2.70647 R7 2.63323 -0.00049 0.00000 -0.00107 -0.00108 2.63215 R8 2.05349 0.00067 0.00000 0.00189 0.00189 2.05538 R9 2.63742 -0.00002 0.00000 -0.00008 -0.00008 2.63734 R10 2.04833 0.00041 0.00000 0.00114 0.00114 2.04947 R11 2.62840 -0.00139 0.00000 -0.00296 -0.00296 2.62544 R12 2.05356 0.00054 0.00000 0.00152 0.00152 2.05508 R13 2.70653 0.00014 0.00000 0.00035 0.00036 2.70689 R14 2.84470 -0.00085 0.00000 -0.00267 -0.00267 2.84202 R15 2.46096 -0.00687 0.00000 -0.01030 -0.01030 2.45066 R16 4.51529 0.00180 0.00000 0.04406 0.04402 4.55932 R17 4.57444 -0.00028 0.00000 0.00412 0.00410 4.57855 R18 4.30127 0.00024 0.00000 -0.02579 -0.02583 4.27544 R19 2.06846 -0.00007 0.00000 -0.00022 -0.00022 2.06824 R20 2.06793 0.00005 0.00000 0.00014 0.00014 2.06807 R21 2.06366 0.00097 0.00000 0.00279 0.00279 2.06645 R22 2.80811 -0.00002 0.00000 0.00048 0.00049 2.80860 R23 2.80277 0.00098 0.00000 0.00286 0.00286 2.80563 R24 2.02455 -0.00068 0.00000 -0.00346 -0.00319 2.02136 R25 4.98572 -0.00456 0.00000 -0.12046 -0.12036 4.86535 R26 2.06665 0.00073 0.00000 0.00433 0.00434 2.07099 R27 2.05661 -0.00034 0.00000 -0.00097 -0.00097 2.05564 R28 2.06108 0.00049 0.00000 0.00142 0.00142 2.06250 R29 2.06083 0.00042 0.00000 0.00120 0.00120 2.06203 R30 2.05630 -0.00030 0.00000 -0.00086 -0.00086 2.05544 R31 2.07333 0.00027 0.00000 0.00078 0.00078 2.07411 R32 5.12723 -0.00128 0.00000 -0.03137 -0.03150 5.09574 A1 1.94360 -0.00072 0.00000 -0.00480 -0.00480 1.93880 A2 1.95567 0.00010 0.00000 -0.00015 -0.00016 1.95551 A3 1.93572 -0.00021 0.00000 -0.00014 -0.00014 1.93558 A4 1.85186 -0.00003 0.00000 -0.00234 -0.00235 1.84951 A5 1.88921 0.00075 0.00000 0.00614 0.00614 1.89535 A6 1.88416 0.00016 0.00000 0.00161 0.00161 1.88576 A7 2.10722 0.00104 0.00000 0.00399 0.00397 2.11119 A8 2.08058 -0.00202 0.00000 -0.00820 -0.00821 2.07236 A9 2.09497 0.00098 0.00000 0.00399 0.00399 2.09896 A10 2.12256 0.00003 0.00000 0.00018 0.00019 2.12275 A11 2.07518 0.00006 0.00000 0.00039 0.00039 2.07557 A12 2.08544 -0.00009 0.00000 -0.00057 -0.00058 2.08487 A13 2.07458 -0.00059 0.00000 -0.00276 -0.00277 2.07182 A14 2.10457 0.00025 0.00000 0.00110 0.00111 2.10568 A15 2.10403 0.00034 0.00000 0.00166 0.00166 2.10569 A16 2.12234 0.00042 0.00000 0.00180 0.00180 2.12413 A17 2.08501 -0.00022 0.00000 -0.00094 -0.00094 2.08407 A18 2.07584 -0.00020 0.00000 -0.00086 -0.00086 2.07499 A19 2.09623 0.00062 0.00000 0.00247 0.00248 2.09871 A20 2.11072 0.00139 0.00000 0.00552 0.00551 2.11623 A21 2.07620 -0.00201 0.00000 -0.00802 -0.00803 2.06817 A22 2.05564 -0.00146 0.00000 -0.00566 -0.00567 2.04997 A23 2.11102 0.00097 0.00000 0.00378 0.00375 2.11477 A24 2.11652 0.00049 0.00000 0.00186 0.00183 2.11835 A25 2.06849 0.00095 0.00000 0.00991 0.01000 2.07849 A26 2.31837 0.00058 0.00000 0.00354 0.00357 2.32194 A27 2.10498 0.00079 0.00000 0.00793 0.00787 2.11285 A28 0.89859 0.00005 0.00000 -0.00179 -0.00179 0.89679 A29 1.24994 -0.00022 0.00000 -0.00355 -0.00364 1.24631 A30 1.95072 0.00022 0.00000 0.00050 0.00049 1.95121 A31 1.94455 -0.00076 0.00000 -0.00515 -0.00515 1.93939 A32 1.93792 -0.00031 0.00000 -0.00063 -0.00063 1.93730 A33 1.85266 -0.00012 0.00000 -0.00311 -0.00312 1.84954 A34 1.88358 0.00018 0.00000 0.00188 0.00188 1.88546 A35 1.89084 0.00085 0.00000 0.00683 0.00683 1.89767 A36 1.60347 -0.00041 0.00000 -0.01009 -0.01006 1.59341 A37 1.70748 0.00026 0.00000 0.00248 0.00244 1.70992 A38 2.67126 0.00094 0.00000 0.00804 0.00810 2.67936 A39 2.10905 0.00004 0.00000 -0.00173 -0.00189 2.10716 A40 2.07999 -0.00026 0.00000 -0.00523 -0.00555 2.07444 A41 1.71383 -0.00012 0.00000 0.00062 0.00065 1.71448 A42 2.07933 0.00008 0.00000 -0.00043 -0.00087 2.07845 A43 1.71529 -0.00066 0.00000 -0.00096 -0.00104 1.71425 A44 1.87103 0.00023 0.00000 0.00679 0.00683 1.87786 A45 1.95452 -0.00059 0.00000 -0.00887 -0.00895 1.94557 A46 1.94232 -0.00067 0.00000 -0.00540 -0.00547 1.93685 A47 1.89049 0.00017 0.00000 0.00140 0.00142 1.89191 A48 1.89015 0.00088 0.00000 0.01239 0.01238 1.90253 A49 1.91308 0.00006 0.00000 -0.00505 -0.00514 1.90795 A50 1.77884 0.00024 0.00000 0.00463 0.00462 1.78346 A51 1.94355 -0.00065 0.00000 -0.00509 -0.00515 1.93841 A52 1.95508 -0.00067 0.00000 -0.00721 -0.00725 1.94783 A53 1.88911 0.00081 0.00000 0.00905 0.00906 1.89817 A54 1.91371 0.00006 0.00000 -0.00664 -0.00674 1.90697 A55 1.87919 0.00048 0.00000 0.00908 0.00907 1.88827 A56 1.88035 0.00004 0.00000 0.00201 0.00203 1.88238 A57 2.73958 -0.00069 0.00000 -0.01055 -0.01023 2.72935 D1 2.12311 0.00030 0.00000 -0.07573 -0.07573 2.04738 D2 -0.98756 0.00041 0.00000 -0.06748 -0.06750 -1.05506 D3 -2.08889 -0.00016 0.00000 -0.08204 -0.08203 -2.17092 D4 1.08363 -0.00005 0.00000 -0.07379 -0.07380 1.00983 D5 0.01800 -0.00003 0.00000 -0.08019 -0.08018 -0.06218 D6 -3.09267 0.00009 0.00000 -0.07194 -0.07195 3.11857 D7 -3.12010 0.00021 0.00000 0.00978 0.00982 -3.11028 D8 0.02174 0.00016 0.00000 0.00782 0.00785 0.02959 D9 -0.00969 0.00004 0.00000 0.00125 0.00125 -0.00844 D10 3.13216 -0.00000 0.00000 -0.00071 -0.00072 3.13144 D11 3.12098 -0.00022 0.00000 -0.01144 -0.01141 3.10957 D12 -0.01794 0.00005 0.00000 -0.00014 -0.00013 -0.01807 D13 0.01009 -0.00011 0.00000 -0.00325 -0.00324 0.00685 D14 -3.12883 0.00016 0.00000 0.00805 0.00804 -3.12079 D15 0.00522 0.00002 0.00000 0.00116 0.00117 0.00639 D16 -3.13773 0.00000 0.00000 0.00013 0.00012 -3.13761 D17 -3.13663 0.00007 0.00000 0.00314 0.00315 -3.13348 D18 0.00361 0.00005 0.00000 0.00210 0.00210 0.00571 D19 -0.00147 -0.00004 0.00000 -0.00157 -0.00158 -0.00304 D20 3.13846 -0.00003 0.00000 -0.00145 -0.00146 3.13700 D21 3.14148 -0.00001 0.00000 -0.00053 -0.00053 3.14095 D22 -0.00177 -0.00001 0.00000 -0.00041 -0.00041 -0.00219 D23 0.00228 -0.00002 0.00000 -0.00047 -0.00047 0.00180 D24 3.13584 -0.00010 0.00000 -0.00520 -0.00521 3.13062 D25 -3.13766 -0.00003 0.00000 -0.00059 -0.00059 -3.13825 D26 -0.00410 -0.00011 0.00000 -0.00531 -0.00533 -0.00943 D27 -0.00648 0.00010 0.00000 0.00287 0.00286 -0.00361 D28 3.13243 -0.00017 0.00000 -0.00846 -0.00843 3.12400 D29 -3.14020 0.00016 0.00000 0.00744 0.00741 -3.13279 D30 -0.00129 -0.00011 0.00000 -0.00389 -0.00388 -0.00517 D31 2.05810 0.00015 0.00000 -0.00821 -0.00822 2.04988 D32 -2.15555 -0.00036 0.00000 -0.01526 -0.01526 -2.17081 D33 -0.04620 -0.00002 0.00000 -0.01052 -0.01052 -0.05672 D34 -1.09143 0.00008 0.00000 -0.01283 -0.01283 -1.10426 D35 0.97811 -0.00043 0.00000 -0.01988 -0.01987 0.95823 D36 3.08745 -0.00009 0.00000 -0.01514 -0.01513 3.07232 D37 -1.65648 -0.00054 0.00000 -0.01093 -0.01104 -1.66753 D38 -0.56672 0.00032 0.00000 -0.00537 -0.00539 -0.57211 D39 -2.18628 -0.00047 0.00000 -0.00987 -0.00977 -2.19606 D40 1.48788 -0.00026 0.00000 0.00077 0.00069 1.48856 D41 2.57764 0.00060 0.00000 0.00634 0.00634 2.58398 D42 0.95808 -0.00019 0.00000 0.00184 0.00196 0.96004 D43 2.40215 0.00012 0.00000 -0.00174 -0.00178 2.40037 D44 0.28189 0.00012 0.00000 0.00154 0.00166 0.28355 D45 -1.92152 -0.00025 0.00000 -0.01511 -0.01518 -1.93670 D46 0.24125 -0.00007 0.00000 -0.00019 -0.00023 0.24102 D47 -1.87902 -0.00007 0.00000 0.00310 0.00322 -1.87580 D48 2.20076 -0.00044 0.00000 -0.01356 -0.01363 2.18713 D49 -2.00313 -0.00088 0.00000 -0.01071 -0.01076 -2.01389 D50 -0.33801 0.00020 0.00000 0.00048 0.00056 -0.33745 D51 0.00499 0.00004 0.00000 -0.00273 -0.00292 0.00207 D52 1.78508 0.00019 0.00000 0.01517 0.01513 1.80021 D53 -0.47475 -0.00042 0.00000 0.01236 0.01232 -0.46244 D54 -0.44799 0.00028 0.00000 0.00061 0.00068 -0.44731 D55 1.62322 0.00029 0.00000 0.00151 0.00154 1.62476 D56 -2.51187 -0.00055 0.00000 -0.01549 -0.01541 -2.52728 D57 1.30206 0.00034 0.00000 -0.00290 -0.00285 1.29921 D58 -2.90992 0.00035 0.00000 -0.00201 -0.00199 -2.91191 D59 -0.76182 -0.00049 0.00000 -0.01901 -0.01895 -0.78076 D60 -1.65382 0.00121 0.00000 0.04299 0.04298 -1.61085 D61 0.41738 0.00122 0.00000 0.04389 0.04384 0.46122 D62 2.56549 0.00038 0.00000 0.02689 0.02688 2.59237 D63 3.13113 -0.00052 0.00000 -0.00419 -0.00426 3.12687 D64 -1.08085 -0.00051 0.00000 -0.00329 -0.00339 -1.08424 D65 1.06726 -0.00135 0.00000 -0.02029 -0.02035 1.04690 D66 2.39200 0.00038 0.00000 0.01363 0.01360 2.40560 D67 -1.74095 -0.00051 0.00000 -0.00407 -0.00406 -1.74501 D68 0.32964 -0.00033 0.00000 -0.00010 -0.00012 0.32952 D69 0.70038 0.00070 0.00000 0.02441 0.02439 0.72477 D70 2.85062 -0.00019 0.00000 0.00671 0.00673 2.85735 D71 -1.36198 -0.00002 0.00000 0.01068 0.01067 -1.35131 D72 -2.62685 -0.00021 0.00000 -0.02197 -0.02203 -2.64888 D73 -0.47661 -0.00110 0.00000 -0.03967 -0.03969 -0.51631 D74 1.59397 -0.00093 0.00000 -0.03570 -0.03575 1.55822 D75 -1.12789 0.00126 0.00000 0.02483 0.02487 -1.10302 D76 1.02235 0.00037 0.00000 0.00713 0.00721 1.02956 D77 3.09294 0.00055 0.00000 0.01110 0.01115 3.10408 D78 3.07753 -0.00003 0.00000 -0.00632 -0.00640 3.07113 D79 0.45198 -0.00003 0.00000 0.00432 0.00422 0.45620 D80 -1.66019 0.00045 0.00000 0.01023 0.01019 -1.65000 D81 2.54943 -0.00021 0.00000 0.00853 0.00855 2.55797 Item Value Threshold Converged? Maximum Force 0.006868 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.110757 0.001800 NO RMS Displacement 0.027519 0.001200 NO Predicted change in Energy=-5.169881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001914 -0.014329 0.007897 2 6 0 0.009522 -0.005172 1.513314 3 6 0 1.206790 -0.018419 2.223606 4 6 0 1.229670 -0.047315 3.615993 5 6 0 0.016796 -0.071002 4.306013 6 6 0 -1.202429 -0.062829 3.639952 7 6 0 -1.242406 -0.031631 2.208428 8 8 0 -2.367762 -0.042925 1.564051 9 6 0 -2.503396 -0.102655 4.393424 10 1 0 -3.100172 0.798598 4.221783 11 1 0 -3.124007 -0.941904 4.064548 12 1 0 -2.330487 -0.194268 5.469291 13 1 0 0.021370 -0.098016 5.393168 14 1 0 2.171669 -0.053571 4.153407 15 1 0 2.144958 -0.007442 1.673401 16 1 0 -0.482096 -0.917579 -0.378121 17 1 0 -0.560522 0.828470 -0.405029 18 1 0 1.020494 0.031744 -0.387707 19 6 0 -3.519644 2.041695 1.178578 20 6 0 -3.838487 1.646144 -0.218136 21 1 0 -3.078120 0.925595 -0.540142 22 1 0 -4.813684 1.168701 -0.284035 23 1 0 -3.813879 2.510406 -0.884215 24 6 0 -2.388364 2.958599 1.467976 25 1 0 -2.349554 3.774175 0.744098 26 1 0 -2.455054 3.372520 2.471619 27 1 0 -1.449752 2.393925 1.398566 28 1 0 -3.968727 1.499593 1.983945 29 35 0 -5.447109 3.710287 1.538321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505464 0.000000 3 C 2.522124 1.392172 0.000000 4 C 3.811408 2.431419 1.392874 0.000000 5 C 4.298515 2.793485 2.399014 1.395618 0.000000 6 C 3.826829 2.448417 2.795058 2.432267 1.389322 7 C 2.528037 1.432204 2.449278 2.844757 2.446835 8 O 2.835100 2.378125 3.634974 4.141497 3.633905 9 C 5.051458 3.823519 4.298916 3.813560 2.521906 10 H 5.295340 4.201435 4.817692 4.453098 3.237096 11 H 5.204632 4.147924 4.795591 4.467213 3.268245 12 H 5.941321 4.600125 4.803927 4.016344 2.622622 13 H 5.385956 3.880983 3.384919 2.149630 1.087500 14 H 4.679170 3.412816 2.157859 1.084534 2.160339 15 H 2.714146 2.141429 1.087660 2.147791 3.385817 16 H 1.095051 2.156780 3.229522 4.431754 4.786094 17 H 1.094144 2.167936 3.278771 4.487806 4.830762 18 H 1.093678 2.153441 2.618431 4.009940 4.800935 19 C 4.242534 4.093498 5.260735 5.732446 5.172112 20 C 4.190101 4.531218 5.847025 6.576821 6.187062 21 H 3.266559 3.823158 5.185549 6.064409 5.835831 22 H 4.967370 5.279371 6.628999 7.294590 6.777828 23 H 4.661590 5.166688 6.423443 7.227115 6.948108 24 C 4.084551 3.812591 4.728503 5.171041 4.797680 25 H 4.519309 4.521105 5.405580 5.971801 5.750847 26 H 4.855652 4.289672 4.996907 5.155779 4.618754 27 H 3.137033 2.810394 3.682025 4.249228 4.084100 28 H 4.686439 4.279284 5.398867 5.663906 4.872696 29 Br 6.775457 6.601521 7.658148 7.938241 7.198092 6 7 8 9 10 6 C 0.000000 7 C 1.432422 0.000000 8 O 2.380707 1.296833 0.000000 9 C 1.503934 2.523756 2.833252 0.000000 10 H 2.163796 2.862547 2.882383 1.094468 0.000000 11 H 2.155346 2.795389 2.762708 1.094375 1.747753 12 H 2.153199 3.441452 3.908349 1.093517 1.770445 13 H 2.138384 3.426966 4.513659 2.715502 3.452547 14 H 3.412954 3.929291 5.226022 4.681479 5.340709 15 H 3.882704 3.429441 4.514184 5.386537 5.886879 16 H 4.170658 2.837818 2.844782 5.245702 5.564055 17 H 4.191459 2.834589 2.811177 5.259933 5.278078 18 H 4.601345 3.444510 3.910909 5.940966 6.230197 19 C 3.982068 3.247320 2.412688 3.995777 3.313962 20 C 4.975363 3.929731 2.862198 5.109526 4.579993 21 H 4.687044 3.441041 2.422863 5.072246 4.763669 22 H 5.473162 4.517433 3.296361 5.369581 4.834822 23 H 5.823169 4.758032 3.821617 6.033152 5.432392 24 C 3.905502 3.286787 3.003132 4.235889 3.571516 25 H 4.942111 4.225423 3.904216 5.326449 4.638080 26 H 3.838709 3.623262 3.535048 3.971462 3.178730 27 H 3.334760 2.565579 2.609284 4.038843 3.638614 28 H 3.582726 3.134943 2.262468 3.243452 2.500740 29 Br 6.055623 5.668380 4.854858 5.599606 4.602936 11 12 13 14 15 11 H 0.000000 12 H 1.778184 0.000000 13 H 3.517211 2.355056 0.000000 14 H 5.370402 4.692627 2.482492 0.000000 15 H 5.861126 5.871396 4.284215 2.480579 0.000000 16 H 5.168906 6.175107 5.850892 5.322004 3.455214 17 H 5.448192 6.219839 5.900513 5.387226 3.512583 18 H 6.160151 6.751635 5.868015 4.685531 2.348216 19 C 4.169798 4.982353 5.905921 6.755056 6.044131 20 C 5.054687 6.165064 7.030457 7.623739 6.489520 21 H 4.969188 6.158435 6.771911 7.109743 5.748988 22 H 5.120531 6.412855 7.563924 8.365405 7.323767 23 H 6.073271 7.062772 7.805032 8.232763 6.956197 24 C 4.743130 5.094550 5.527824 6.089220 5.421310 25 H 5.819499 6.170604 6.498384 6.834946 5.946836 26 H 4.647491 4.660851 5.168437 5.997756 5.763801 27 H 4.586758 4.903595 4.932627 5.166631 4.331747 28 H 3.317133 4.207212 5.485984 6.695023 6.304342 29 Br 5.781134 6.356997 7.698524 8.891067 8.454539 16 17 18 19 20 16 H 0.000000 17 H 1.748016 0.000000 18 H 1.777381 1.770504 0.000000 19 C 4.517445 3.568771 5.206342 0.000000 20 C 4.226539 3.383574 5.122962 1.486248 0.000000 21 H 3.187927 2.523090 4.197718 2.096335 1.095919 22 H 4.808749 4.268464 5.944834 2.139135 1.087798 23 H 4.807076 3.693624 5.455405 2.135738 1.091427 24 C 4.697519 3.374404 4.861106 1.484674 2.582319 25 H 5.172941 3.632947 5.161782 2.135267 2.769716 26 H 5.515299 4.282118 5.604994 2.139252 3.482677 27 H 3.880596 2.548398 3.856524 2.111140 2.979758 28 H 4.855786 4.215858 5.715910 1.069657 2.210792 29 Br 7.052747 5.996683 7.685776 2.574633 3.151744 21 22 23 24 25 21 H 0.000000 22 H 1.771123 0.000000 23 H 1.780829 1.777639 0.000000 24 C 2.939627 3.486467 2.786713 0.000000 25 H 3.208502 3.730615 2.528390 1.091178 0.000000 26 H 3.930185 4.244241 3.721728 1.087693 1.776735 27 H 2.926801 3.955801 3.288427 1.097574 1.772868 28 H 2.737456 2.442780 3.045006 2.211892 3.054941 29 Br 4.205547 3.190904 3.158455 3.150540 3.198393 26 27 28 29 26 H 0.000000 27 H 1.766274 0.000000 28 H 2.457007 2.736372 0.000000 29 Br 3.152384 4.210844 2.696547 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400956 2.488396 0.168768 2 6 0 -2.722455 1.032537 -0.039882 3 6 0 -3.849951 0.643806 -0.758062 4 6 0 -4.180585 -0.698518 -0.928195 5 6 0 -3.358657 -1.669338 -0.354005 6 6 0 -2.225577 -1.328883 0.374305 7 6 0 -1.871517 0.047053 0.556719 8 8 0 -0.829686 0.390092 1.248593 9 6 0 -1.354680 -2.383022 1.000523 10 1 0 -0.341843 -2.372332 0.585905 11 1 0 -1.241690 -2.213482 2.075765 12 1 0 -1.773721 -3.380947 0.844545 13 1 0 -3.608489 -2.720691 -0.476052 14 1 0 -5.060846 -0.983641 -1.493934 15 1 0 -4.486234 1.410743 -1.193901 16 1 0 -2.421403 2.747836 1.232445 17 1 0 -1.396563 2.741718 -0.183616 18 1 0 -3.116018 3.125458 -0.359408 19 6 0 1.325641 0.460697 0.166628 20 6 0 1.664450 1.736372 0.849850 21 1 0 0.723148 2.243223 1.090870 22 1 0 2.206510 1.560126 1.776356 23 1 0 2.259293 2.381247 0.200611 24 6 0 0.850206 0.456332 -1.239856 25 1 0 1.419207 1.161072 -1.848337 26 1 0 0.917155 -0.535129 -1.682120 27 1 0 -0.203812 0.761979 -1.257070 28 1 0 1.221058 -0.427362 0.753638 29 35 0 3.722463 -0.380947 -0.252434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0841067 0.2321070 0.2098410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1040.2367464799 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001808 0.000035 0.001892 Ang= -0.30 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) = -3078.38764255 A.U. after 12 cycles NFock= 12 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 -0.000010333 0.000482123 -0.000024304 2 6 0.002240318 0.000131270 0.000369040 3 6 -0.000898348 0.000244137 -0.000497610 4 6 0.000580701 -0.000152634 0.000506597 5 6 -0.000616789 0.000147625 -0.000532930 6 6 0.001401778 0.000134398 0.001809926 7 6 -0.004997001 -0.002058691 -0.003217364 8 8 0.005190949 -0.000014236 0.001517562 9 6 -0.000116394 -0.000249270 0.000032522 10 1 -0.000130550 0.000130528 0.000081527 11 1 -0.000016458 0.000108276 -0.000277941 12 1 -0.000030672 0.000035760 0.000079710 13 1 0.000004740 -0.000022392 0.000194978 14 1 -0.000029820 0.000037116 0.000016470 15 1 0.000111883 0.000079618 -0.000102511 16 1 -0.000339585 -0.000117615 -0.000289059 17 1 0.000092517 -0.000175507 0.000258056 18 1 0.000059989 -0.000378635 -0.000082660 19 6 -0.010842266 0.009759773 0.001792231 20 6 0.002358696 -0.002020835 -0.002179348 21 1 -0.000793512 -0.000046166 0.001059184 22 1 -0.000260739 0.000082632 -0.000106184 23 1 -0.000369338 -0.000008311 0.000088131 24 6 0.003084652 -0.001013270 -0.000444878 25 1 -0.000292960 0.000170925 0.000251381 26 1 -0.000097446 0.000289910 0.000093195 27 1 -0.000335981 -0.000184718 0.000219009 28 1 0.000841382 -0.001846068 0.000387106 29 35 0.004210587 -0.003545743 -0.001001836 ------------------------------------------------------------------- Cartesian Forces: Max 0.010842266 RMS 0.002039370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004317311 RMS 0.000624788 Search for a saddle point. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00115 0.00694 0.00781 0.00989 0.01034 Eigenvalues --- 0.01370 0.01454 0.01459 0.01737 0.02055 Eigenvalues --- 0.02159 0.02169 0.02174 0.02182 0.02220 Eigenvalues --- 0.02326 0.02658 0.02985 0.03467 0.03924 Eigenvalues --- 0.04629 0.04899 0.05256 0.05315 0.06897 Eigenvalues --- 0.07062 0.07092 0.07126 0.07136 0.08030 Eigenvalues --- 0.08759 0.09566 0.10956 0.11475 0.12568 Eigenvalues --- 0.15989 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.17682 0.22078 0.23444 Eigenvalues --- 0.24848 0.24968 0.24994 0.24998 0.30150 Eigenvalues --- 0.31187 0.31655 0.31823 0.32344 0.33997 Eigenvalues --- 0.34158 0.34269 0.34288 0.34320 0.34411 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35008 Eigenvalues --- 0.35027 0.35196 0.35201 0.35524 0.38655 Eigenvalues --- 0.39687 0.43898 0.45018 0.46601 0.46971 Eigenvalues --- 0.66246 Eigenvectors required to have negative eigenvalues: R25 D3 D4 D5 D1 1 0.47323 0.26813 0.26469 0.26074 0.25887 D6 D2 R16 D61 D60 1 0.25731 0.25543 -0.23032 -0.19135 -0.19025 RFO step: Lambda0=3.915386658D-03 Lambda=-1.14787758D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.05714480 RMS(Int)= 0.01043638 Iteration 2 RMS(Cart)= 0.01350478 RMS(Int)= 0.00064602 Iteration 3 RMS(Cart)= 0.00034468 RMS(Int)= 0.00056207 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00056207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84491 0.00014 0.00000 -0.00086 -0.00086 2.84405 R2 2.06935 0.00035 0.00000 -0.00184 -0.00184 2.06750 R3 2.06763 -0.00028 0.00000 0.00150 0.00150 2.06914 R4 2.06675 0.00007 0.00000 -0.00032 -0.00032 2.06644 R5 2.63082 -0.00053 0.00000 0.00204 0.00204 2.63286 R6 2.70647 0.00127 0.00000 -0.00576 -0.00576 2.70071 R7 2.63215 0.00048 0.00000 -0.00175 -0.00175 2.63040 R8 2.05538 0.00015 0.00000 -0.00074 -0.00074 2.05464 R9 2.63734 0.00024 0.00000 -0.00082 -0.00082 2.63652 R10 2.04947 -0.00002 0.00000 0.00011 0.00011 2.04958 R11 2.62544 -0.00041 0.00000 0.00153 0.00153 2.62697 R12 2.05508 0.00020 0.00000 -0.00099 -0.00099 2.05409 R13 2.70689 0.00145 0.00000 -0.00662 -0.00662 2.70027 R14 2.84202 0.00021 0.00000 -0.00127 -0.00127 2.84076 R15 2.45066 -0.00319 0.00000 0.00854 0.00854 2.45920 R16 4.55932 0.00213 0.00000 -0.12376 -0.12381 4.43551 R17 4.57855 0.00009 0.00000 -0.02016 -0.02032 4.55822 R18 4.27544 0.00069 0.00000 0.06425 0.06363 4.33908 R19 2.06824 0.00017 0.00000 -0.00089 -0.00089 2.06736 R20 2.06807 0.00001 0.00000 -0.00005 -0.00005 2.06802 R21 2.06645 0.00007 0.00000 -0.00032 -0.00032 2.06613 R22 2.80860 0.00118 0.00000 -0.00894 -0.00870 2.79991 R23 2.80563 0.00137 0.00000 -0.00722 -0.00722 2.79841 R24 2.02136 0.00067 0.00000 -0.00373 -0.00187 2.01949 R25 4.86535 -0.00432 0.00000 0.24632 0.24643 5.11178 R26 2.07099 -0.00075 0.00000 -0.00079 -0.00072 2.07027 R27 2.05564 0.00020 0.00000 -0.00108 -0.00108 2.05456 R28 2.06250 -0.00007 0.00000 0.00038 0.00038 2.06288 R29 2.06203 -0.00005 0.00000 0.00028 0.00028 2.06231 R30 2.05544 0.00020 0.00000 -0.00107 -0.00107 2.05437 R31 2.07411 -0.00021 0.00000 0.00112 0.00112 2.07523 R32 5.09574 -0.00131 0.00000 0.03342 0.03313 5.12887 A1 1.93880 0.00022 0.00000 -0.00210 -0.00210 1.93669 A2 1.95551 -0.00029 0.00000 0.00350 0.00350 1.95902 A3 1.93558 0.00014 0.00000 -0.00245 -0.00245 1.93312 A4 1.84951 -0.00010 0.00000 0.00257 0.00257 1.85208 A5 1.89535 -0.00017 0.00000 0.00201 0.00201 1.89736 A6 1.88576 0.00019 0.00000 -0.00336 -0.00335 1.88241 A7 2.11119 0.00030 0.00000 -0.00205 -0.00205 2.10915 A8 2.07236 -0.00057 0.00000 0.00408 0.00408 2.07644 A9 2.09896 0.00027 0.00000 -0.00207 -0.00207 2.09689 A10 2.12275 0.00026 0.00000 -0.00180 -0.00180 2.12094 A11 2.07557 -0.00016 0.00000 0.00131 0.00131 2.07688 A12 2.08487 -0.00010 0.00000 0.00049 0.00049 2.08536 A13 2.07182 -0.00016 0.00000 0.00189 0.00188 2.07370 A14 2.10568 0.00011 0.00000 -0.00130 -0.00130 2.10438 A15 2.10569 0.00005 0.00000 -0.00060 -0.00060 2.10509 A16 2.12413 0.00019 0.00000 -0.00127 -0.00127 2.12286 A17 2.08407 -0.00010 0.00000 0.00067 0.00067 2.08474 A18 2.07499 -0.00009 0.00000 0.00060 0.00060 2.07558 A19 2.09871 0.00030 0.00000 -0.00237 -0.00238 2.09634 A20 2.11623 0.00031 0.00000 -0.00197 -0.00198 2.11425 A21 2.06817 -0.00061 0.00000 0.00441 0.00440 2.07257 A22 2.04997 -0.00085 0.00000 0.00562 0.00562 2.05560 A23 2.11477 0.00055 0.00000 -0.00374 -0.00375 2.11103 A24 2.11835 0.00030 0.00000 -0.00194 -0.00194 2.11641 A25 2.07849 0.00091 0.00000 -0.02031 -0.01989 2.05859 A26 2.32194 0.00062 0.00000 -0.00901 -0.00889 2.31305 A27 2.11285 0.00070 0.00000 -0.00883 -0.00866 2.10419 A28 0.89679 -0.00020 0.00000 0.00979 0.00989 0.90669 A29 1.24631 -0.00023 0.00000 0.00994 0.00899 1.25530 A30 1.95121 0.00012 0.00000 -0.00082 -0.00083 1.95038 A31 1.93939 -0.00023 0.00000 0.00261 0.00261 1.94200 A32 1.93730 0.00011 0.00000 -0.00195 -0.00195 1.93534 A33 1.84954 -0.00005 0.00000 0.00156 0.00156 1.85110 A34 1.88546 -0.00011 0.00000 0.00115 0.00115 1.88661 A35 1.89767 0.00015 0.00000 -0.00248 -0.00247 1.89520 A36 1.59341 -0.00045 0.00000 0.02621 0.02618 1.61959 A37 1.70992 -0.00046 0.00000 0.01581 0.01539 1.72530 A38 2.67936 0.00063 0.00000 -0.01117 -0.01042 2.66895 A39 2.10716 -0.00010 0.00000 0.00856 0.00656 2.11371 A40 2.07444 -0.00014 0.00000 0.01113 0.00722 2.08166 A41 1.71448 0.00017 0.00000 -0.01634 -0.01625 1.69823 A42 2.07845 -0.00013 0.00000 0.01048 0.00652 2.08498 A43 1.71425 0.00015 0.00000 -0.01647 -0.01640 1.69785 A44 1.87786 -0.00026 0.00000 -0.00953 -0.00918 1.86868 A45 1.94557 0.00007 0.00000 0.00256 0.00238 1.94796 A46 1.93685 0.00005 0.00000 0.00099 0.00098 1.93783 A47 1.89191 -0.00004 0.00000 0.00244 0.00224 1.89415 A48 1.90253 0.00036 0.00000 -0.00245 -0.00250 1.90002 A49 1.90795 -0.00017 0.00000 0.00566 0.00569 1.91364 A50 1.78346 0.00102 0.00000 -0.01716 -0.01743 1.76603 A51 1.93841 -0.00003 0.00000 -0.00004 -0.00004 1.93836 A52 1.94783 0.00008 0.00000 0.00016 0.00015 1.94798 A53 1.89817 -0.00034 0.00000 0.00318 0.00318 1.90135 A54 1.90697 -0.00015 0.00000 0.00348 0.00348 1.91045 A55 1.88827 0.00034 0.00000 -0.00633 -0.00633 1.88194 A56 1.88238 0.00011 0.00000 -0.00071 -0.00071 1.88167 A57 2.72935 -0.00089 0.00000 0.01307 0.01519 2.74454 D1 2.04738 0.00026 0.00000 0.24246 0.24246 2.28984 D2 -1.05506 0.00026 0.00000 0.24372 0.24372 -0.81134 D3 -2.17092 0.00009 0.00000 0.24660 0.24660 -1.92432 D4 1.00983 0.00009 0.00000 0.24786 0.24786 1.25768 D5 -0.06218 0.00023 0.00000 0.24300 0.24300 0.18081 D6 3.11857 0.00023 0.00000 0.24425 0.24425 -2.92037 D7 -3.11028 0.00005 0.00000 -0.00173 -0.00174 -3.11202 D8 0.02959 0.00006 0.00000 -0.00318 -0.00318 0.02641 D9 -0.00844 0.00002 0.00000 -0.00287 -0.00287 -0.01131 D10 3.13144 0.00003 0.00000 -0.00432 -0.00432 3.12712 D11 3.10957 -0.00000 0.00000 -0.00219 -0.00219 3.10738 D12 -0.01807 -0.00002 0.00000 0.00228 0.00228 -0.01579 D13 0.00685 0.00000 0.00000 -0.00094 -0.00094 0.00591 D14 -3.12079 -0.00002 0.00000 0.00353 0.00353 -3.11726 D15 0.00639 -0.00003 0.00000 0.00398 0.00398 0.01037 D16 -3.13761 0.00001 0.00000 -0.00034 -0.00034 -3.13795 D17 -3.13348 -0.00004 0.00000 0.00543 0.00543 -3.12805 D18 0.00571 -0.00000 0.00000 0.00111 0.00111 0.00682 D19 -0.00304 0.00001 0.00000 -0.00119 -0.00119 -0.00423 D20 3.13700 0.00001 0.00000 -0.00056 -0.00056 3.13644 D21 3.14095 -0.00003 0.00000 0.00313 0.00313 -3.13910 D22 -0.00219 -0.00003 0.00000 0.00376 0.00376 0.00157 D23 0.00180 0.00002 0.00000 -0.00265 -0.00265 -0.00085 D24 3.13062 -0.00003 0.00000 0.00267 0.00266 3.13329 D25 -3.13825 0.00002 0.00000 -0.00328 -0.00327 -3.14152 D26 -0.00943 -0.00002 0.00000 0.00205 0.00204 -0.00739 D27 -0.00361 -0.00002 0.00000 0.00364 0.00364 0.00003 D28 3.12400 -0.00000 0.00000 -0.00086 -0.00086 3.12313 D29 -3.13279 0.00002 0.00000 -0.00150 -0.00150 -3.13428 D30 -0.00517 0.00004 0.00000 -0.00599 -0.00600 -0.01118 D31 2.04988 -0.00002 0.00000 0.02651 0.02651 2.07639 D32 -2.17081 -0.00016 0.00000 0.02967 0.02966 -2.14114 D33 -0.05672 -0.00004 0.00000 0.02696 0.02696 -0.02976 D34 -1.10426 -0.00006 0.00000 0.03170 0.03170 -1.07256 D35 0.95823 -0.00019 0.00000 0.03485 0.03486 0.99309 D36 3.07232 -0.00008 0.00000 0.03215 0.03215 3.10447 D37 -1.66753 -0.00013 0.00000 0.00284 0.00210 -1.66543 D38 -0.57211 0.00037 0.00000 -0.00050 -0.00068 -0.57279 D39 -2.19606 -0.00036 0.00000 -0.00114 -0.00019 -2.19625 D40 1.48856 -0.00014 0.00000 0.00743 0.00667 1.49524 D41 2.58398 0.00036 0.00000 0.00409 0.00389 2.58787 D42 0.96004 -0.00037 0.00000 0.00345 0.00438 0.96442 D43 2.40037 0.00002 0.00000 -0.00426 -0.00473 2.39564 D44 0.28355 0.00025 0.00000 -0.01937 -0.01859 0.26495 D45 -1.93670 -0.00003 0.00000 0.00442 0.00437 -1.93233 D46 0.24102 -0.00021 0.00000 -0.00595 -0.00627 0.23475 D47 -1.87580 0.00001 0.00000 -0.02106 -0.02014 -1.89594 D48 2.18713 -0.00027 0.00000 0.00273 0.00283 2.18996 D49 -2.01389 -0.00084 0.00000 0.02752 0.02724 -1.98665 D50 -0.33745 -0.00005 0.00000 0.01098 0.01142 -0.32603 D51 0.00207 -0.00003 0.00000 0.02345 0.02257 0.02464 D52 1.80021 0.00025 0.00000 -0.03606 -0.03620 1.76401 D53 -0.46244 -0.00040 0.00000 -0.02998 -0.02979 -0.49223 D54 -0.44731 0.00035 0.00000 0.01124 0.01181 -0.43550 D55 1.62476 0.00018 0.00000 0.00976 0.01020 1.63496 D56 -2.52728 0.00004 0.00000 0.01951 0.01990 -2.50738 D57 1.29921 -0.00047 0.00000 0.04678 0.04708 1.34628 D58 -2.91191 -0.00064 0.00000 0.04530 0.04547 -2.86644 D59 -0.78076 -0.00078 0.00000 0.05505 0.05516 -0.72560 D60 -1.61085 0.00133 0.00000 -0.10321 -0.10319 -1.71403 D61 0.46122 0.00116 0.00000 -0.10468 -0.10480 0.35643 D62 2.59237 0.00102 0.00000 -0.09493 -0.09510 2.49727 D63 3.12687 -0.00021 0.00000 0.01892 0.01870 -3.13761 D64 -1.08424 -0.00038 0.00000 0.01744 0.01709 -1.06715 D65 1.04690 -0.00052 0.00000 0.02719 0.02679 1.07370 D66 2.40560 -0.00000 0.00000 -0.01158 -0.01195 2.39366 D67 -1.74501 -0.00017 0.00000 -0.00702 -0.00739 -1.75240 D68 0.32952 -0.00019 0.00000 -0.00578 -0.00614 0.32338 D69 0.72477 0.00083 0.00000 -0.05402 -0.05414 0.67063 D70 2.85735 0.00066 0.00000 -0.04947 -0.04958 2.80777 D71 -1.35131 0.00064 0.00000 -0.04822 -0.04834 -1.39965 D72 -2.64888 -0.00098 0.00000 0.09639 0.09650 -2.55239 D73 -0.51631 -0.00114 0.00000 0.10094 0.10105 -0.41526 D74 1.55822 -0.00117 0.00000 0.10219 0.10230 1.66052 D75 -1.10302 0.00056 0.00000 -0.02623 -0.02585 -1.12887 D76 1.02956 0.00039 0.00000 -0.02167 -0.02130 1.00826 D77 3.10408 0.00037 0.00000 -0.02043 -0.02005 3.08404 D78 3.07113 -0.00000 0.00000 0.00899 0.00866 3.07980 D79 0.45620 -0.00003 0.00000 -0.02476 -0.02500 0.43120 D80 -1.65000 0.00006 0.00000 -0.02373 -0.02385 -1.67385 D81 2.55797 0.00008 0.00000 -0.03055 -0.03055 2.52742 Item Value Threshold Converged? Maximum Force 0.004317 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.432894 0.001800 NO RMS Displacement 0.067940 0.001200 NO Predicted change in Energy= 2.282572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003829 -0.004041 -0.001166 2 6 0 0.001154 0.011160 1.503757 3 6 0 1.199677 0.011821 2.214170 4 6 0 1.220780 -0.009299 3.605796 5 6 0 0.008916 -0.044229 4.296234 6 6 0 -1.210446 -0.053281 3.628745 7 6 0 -1.246095 -0.025515 2.200541 8 8 0 -2.374254 -0.053823 1.552482 9 6 0 -2.509522 -0.101697 4.383636 10 1 0 -3.126695 0.779551 4.185308 11 1 0 -3.110587 -0.965842 4.084352 12 1 0 -2.332410 -0.156733 5.461138 13 1 0 0.013485 -0.065839 5.382989 14 1 0 2.162779 -0.005055 4.143349 15 1 0 2.137915 0.026268 1.664937 16 1 0 -0.682224 -0.772985 -0.382620 17 1 0 -0.350883 0.944417 -0.424102 18 1 0 0.999711 -0.197333 -0.390155 19 6 0 -3.481720 1.982296 1.182409 20 6 0 -3.815319 1.629727 -0.217478 21 1 0 -3.070461 0.898986 -0.551257 22 1 0 -4.801019 1.177123 -0.292382 23 1 0 -3.764110 2.506920 -0.865218 24 6 0 -2.368046 2.907338 1.493786 25 1 0 -2.320177 3.721570 0.768715 26 1 0 -2.458077 3.319430 2.495746 27 1 0 -1.420506 2.354684 1.441755 28 1 0 -4.006210 1.503532 1.980996 29 35 0 -5.504295 3.732242 1.587526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505008 0.000000 3 C 2.521188 1.393249 0.000000 4 C 3.809182 2.430324 1.391947 0.000000 5 C 4.297607 2.793037 2.399176 1.395185 0.000000 6 C 3.825520 2.446978 2.795345 2.431732 1.390132 7 C 2.528082 1.429155 2.446095 2.839098 2.442813 8 O 2.834646 2.376797 3.635261 4.140332 3.634249 9 C 5.051190 3.822294 4.298560 3.811656 2.520608 10 H 5.281370 4.191012 4.815837 4.456305 3.243913 11 H 5.221922 4.158959 4.799144 4.461472 3.259688 12 H 5.939896 4.597235 4.800713 4.011133 2.617530 13 H 5.384537 3.880015 3.384449 2.149226 1.086979 14 H 4.676665 3.411793 2.156289 1.084594 2.159638 15 H 2.713647 2.142884 1.087270 2.146937 3.385459 16 H 1.094075 2.154137 3.301634 4.484652 4.785440 17 H 1.094941 2.170608 3.199132 4.429422 4.836161 18 H 1.093511 2.151159 2.620351 4.006476 4.792427 19 C 4.176376 4.014855 5.182931 5.652678 5.097769 20 C 4.152523 4.488639 5.803508 6.531931 6.148211 21 H 3.243808 3.800808 5.164177 6.043246 5.819827 22 H 4.949039 5.257990 6.606745 7.270863 6.758889 23 H 4.603393 5.100792 6.351955 7.153353 6.883653 24 C 4.037392 3.741799 4.650980 5.083998 4.713323 25 H 4.454028 4.438019 5.314221 5.874248 5.661211 26 H 4.827356 4.239872 4.939506 5.083959 4.543348 27 H 3.106860 2.741727 3.598748 4.153057 3.993254 28 H 4.713895 4.302779 5.420409 5.678914 4.886423 29 Br 6.836584 6.645558 7.692688 7.956078 7.210709 6 7 8 9 10 6 C 0.000000 7 C 1.428919 0.000000 8 O 2.380192 1.301355 0.000000 9 C 1.503263 2.523481 2.834788 0.000000 10 H 2.162262 2.850278 2.862246 1.094000 0.000000 11 H 2.156590 2.812347 2.790042 1.094348 1.748385 12 H 2.151085 3.439301 3.910234 1.093347 1.770666 13 H 2.139050 3.422885 4.513781 2.713955 3.465523 14 H 3.412593 3.923690 5.224906 4.679473 5.347513 15 H 3.882576 3.426525 4.514281 5.385756 5.885220 16 H 4.109506 2.747614 2.669228 5.148479 5.408490 17 H 4.261434 2.937843 2.999566 5.372934 5.383212 18 H 4.588802 3.432910 3.895905 5.925617 6.238300 19 C 3.909836 3.172683 2.347172 3.941580 3.254234 20 C 4.940780 3.897121 2.836154 5.086569 4.536687 21 H 4.673209 3.428615 2.412108 5.066477 4.738404 22 H 5.457229 4.505384 3.287543 5.362041 4.796992 23 H 5.768148 4.706645 3.786077 5.994109 5.375678 24 C 3.829276 3.218680 2.961749 4.174391 3.513875 25 H 4.864234 4.152640 3.856269 5.265062 4.580290 26 H 3.770337 3.569972 3.503656 3.907798 3.122924 27 H 3.259654 2.504300 2.592837 3.984272 3.594330 28 H 3.599311 3.162976 2.296140 3.254154 2.481267 29 Br 6.077326 5.712161 4.912501 5.611238 4.595632 11 12 13 14 15 11 H 0.000000 12 H 1.776445 0.000000 13 H 3.500898 2.348955 0.000000 14 H 5.360502 4.686822 2.481908 0.000000 15 H 5.863841 5.867575 4.283176 2.478735 0.000000 16 H 5.088024 6.103473 5.850325 5.400754 3.575538 17 H 5.620607 6.306745 5.905564 5.299208 3.376565 18 H 6.124244 6.733669 5.858252 4.684267 2.359853 19 C 4.153377 4.919744 5.835768 6.676608 5.969855 20 C 5.073399 6.134911 6.992847 7.578059 6.446360 21 H 4.996806 6.148833 6.756987 7.088259 5.727157 22 H 5.158068 6.401265 7.545478 8.340728 7.300984 23 H 6.081564 7.011961 7.741408 8.156211 6.883983 24 C 4.718467 5.012951 5.444022 6.002549 5.351032 25 H 5.795691 6.087711 6.409522 6.735932 5.859441 26 H 4.616600 4.570892 5.089679 5.926138 5.714744 27 H 4.567887 4.826409 4.842374 5.070198 4.258367 28 H 3.365124 4.203507 5.494946 6.708803 6.327122 29 Br 5.834036 6.339546 7.699146 8.904136 8.493739 16 17 18 19 20 16 H 0.000000 17 H 1.749565 0.000000 18 H 1.777733 1.768855 0.000000 19 C 4.228247 3.668816 5.225607 0.000000 20 C 3.951782 3.537606 5.152909 1.481647 0.000000 21 H 2.920206 2.722928 4.218313 2.085256 1.095538 22 H 4.558019 4.458162 5.962144 2.136320 1.087229 23 H 4.526445 3.779698 5.498423 2.132546 1.091630 24 C 4.461802 3.405922 4.952778 1.480853 2.579789 25 H 4.920314 3.607424 5.265210 2.131994 2.753876 26 H 5.309096 4.313521 5.714223 2.135562 3.472576 27 H 3.695364 2.571842 3.965619 2.110577 3.002290 28 H 4.670985 4.411182 5.794355 1.068666 2.210351 29 Br 6.887010 6.194858 7.852062 2.705039 3.245188 21 22 23 24 25 21 H 0.000000 22 H 1.771781 0.000000 23 H 1.779093 1.780921 0.000000 24 C 2.951113 3.478994 2.770240 0.000000 25 H 3.205033 3.708735 2.496009 1.091327 0.000000 26 H 3.939262 4.225223 3.696211 1.087128 1.778586 27 H 2.968755 3.977657 3.292079 1.098165 1.769398 28 H 2.766479 2.430332 3.027596 2.211702 3.038426 29 Br 4.304100 3.249197 3.247401 3.244273 3.287731 26 27 28 29 26 H 0.000000 27 H 1.765838 0.000000 28 H 2.441141 2.775087 0.000000 29 Br 3.205421 4.312337 2.714079 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435191 2.478250 0.149984 2 6 0 -2.731878 1.016357 -0.049755 3 6 0 -3.849492 0.606686 -0.773806 4 6 0 -4.156446 -0.741057 -0.937774 5 6 0 -3.326745 -1.696084 -0.349506 6 6 0 -2.205317 -1.332971 0.387389 7 6 0 -1.875584 0.046878 0.557990 8 8 0 -0.842799 0.412605 1.260217 9 6 0 -1.324841 -2.371010 1.025383 10 1 0 -0.302395 -2.328553 0.638552 11 1 0 -1.246486 -2.215399 2.105773 12 1 0 -1.714499 -3.376599 0.845482 13 1 0 -3.559542 -2.751328 -0.466937 14 1 0 -5.028663 -1.042840 -1.507428 15 1 0 -4.495782 1.360439 -1.216890 16 1 0 -2.225559 2.695001 1.201685 17 1 0 -1.551159 2.801936 -0.409131 18 1 0 -3.279904 3.092871 -0.173230 19 6 0 1.242573 0.499656 0.186502 20 6 0 1.601990 1.784585 0.830749 21 1 0 0.663990 2.288359 1.088764 22 1 0 2.172949 1.629263 1.742860 23 1 0 2.167841 2.420620 0.147427 24 6 0 0.777583 0.452054 -1.218647 25 1 0 1.327304 1.162887 -1.837935 26 1 0 0.875119 -0.545726 -1.639088 27 1 0 -0.284743 0.728299 -1.252096 28 1 0 1.249067 -0.396525 0.768623 29 35 0 3.762141 -0.379532 -0.256263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0761911 0.2307824 0.2085916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.0090636263 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.10D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999980 0.005073 -0.000166 -0.003795 Ang= 0.73 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) = -3078.38563344 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.000028389 -0.000562927 -0.000690898 2 6 0.003074196 -0.000494811 0.000565849 3 6 -0.001154121 0.000039541 -0.000493113 4 6 0.000599015 -0.000218305 0.000412632 5 6 -0.000976427 0.000312101 -0.000768341 6 6 0.002104346 0.000330083 0.002974288 7 6 -0.005952101 -0.002062584 -0.004378068 8 8 0.003419143 0.003022842 0.001351692 9 6 -0.000346159 -0.000315865 0.000356925 10 1 -0.000120933 0.000029637 0.000084746 11 1 -0.000004735 0.000191434 -0.000519118 12 1 -0.000099194 0.000055974 0.000070316 13 1 -0.000016832 -0.000031136 0.000304046 14 1 -0.000102995 0.000054158 0.000039092 15 1 0.000131325 0.000021712 -0.000181706 16 1 -0.000106024 0.000160126 0.000507169 17 1 -0.000135427 0.000239829 -0.000183588 18 1 0.000111177 0.000475716 -0.000265533 19 6 -0.006673095 0.004654100 0.003257376 20 6 0.002482862 -0.002361780 -0.002357126 21 1 -0.000612246 -0.000266746 -0.000155196 22 1 -0.000512528 0.000323585 -0.000210692 23 1 -0.000791543 -0.000080936 0.000252678 24 6 0.003216082 -0.000428431 -0.000414345 25 1 -0.000672396 0.000367032 0.000498420 26 1 -0.000237062 0.000644276 0.000175739 27 1 -0.000244575 0.000001914 0.000233353 28 1 0.000302083 -0.001879282 0.000833602 29 35 0.003346551 -0.002221256 -0.001300199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673095 RMS 0.001664470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003737559 RMS 0.000630009 Search for a saddle point. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00167 0.00690 0.00781 0.00989 0.01023 Eigenvalues --- 0.01343 0.01447 0.01458 0.01737 0.02056 Eigenvalues --- 0.02155 0.02165 0.02173 0.02181 0.02184 Eigenvalues --- 0.02299 0.02656 0.02985 0.03470 0.03917 Eigenvalues --- 0.04629 0.04885 0.05243 0.05312 0.06877 Eigenvalues --- 0.07062 0.07092 0.07122 0.07135 0.08032 Eigenvalues --- 0.08705 0.09561 0.10957 0.11463 0.12552 Eigenvalues --- 0.15988 0.15991 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17671 0.22077 0.23444 Eigenvalues --- 0.24831 0.24957 0.24993 0.24996 0.30135 Eigenvalues --- 0.31172 0.31655 0.31823 0.32325 0.33997 Eigenvalues --- 0.34141 0.34268 0.34288 0.34320 0.34409 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35027 0.35195 0.35201 0.35524 0.38627 Eigenvalues --- 0.39687 0.43898 0.45012 0.46599 0.46964 Eigenvalues --- 0.66176 Eigenvectors required to have negative eigenvalues: R25 D3 D1 D5 D4 1 0.41313 0.29617 0.29186 0.28809 0.28298 D2 D6 R16 D60 D61 1 0.27867 0.27489 -0.24172 -0.17664 -0.17658 RFO step: Lambda0=2.011710322D-03 Lambda=-7.65137328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06089726 RMS(Int)= 0.01229377 Iteration 2 RMS(Cart)= 0.01619984 RMS(Int)= 0.00079384 Iteration 3 RMS(Cart)= 0.00051199 RMS(Int)= 0.00063172 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00063172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84405 0.00063 0.00000 0.00283 0.00283 2.84688 R2 2.06750 -0.00022 0.00000 -0.00419 -0.00419 2.06332 R3 2.06914 0.00032 0.00000 0.00425 0.00425 2.07339 R4 2.06644 0.00011 0.00000 0.00019 0.00019 2.06663 R5 2.63286 -0.00079 0.00000 -0.00042 -0.00041 2.63245 R6 2.70071 0.00182 0.00000 0.00069 0.00070 2.70141 R7 2.63040 0.00064 0.00000 -0.00010 -0.00010 2.63030 R8 2.05464 0.00021 0.00000 0.00008 0.00008 2.05473 R9 2.63652 0.00040 0.00000 0.00033 0.00033 2.63684 R10 2.04958 -0.00007 0.00000 -0.00024 -0.00024 2.04935 R11 2.62697 -0.00086 0.00000 -0.00143 -0.00143 2.62553 R12 2.05409 0.00030 0.00000 0.00029 0.00029 2.05438 R13 2.70027 0.00233 0.00000 0.00206 0.00206 2.70232 R14 2.84076 0.00049 0.00000 0.00126 0.00126 2.84201 R15 2.45920 -0.00374 0.00000 0.00141 0.00141 2.46062 R16 4.43551 0.00009 0.00000 -0.16984 -0.17039 4.26512 R17 4.55822 0.00007 0.00000 -0.03926 -0.03911 4.51911 R18 4.33908 -0.00022 0.00000 0.03216 0.03173 4.37081 R19 2.06736 0.00008 0.00000 -0.00090 -0.00090 2.06646 R20 2.06802 -0.00001 0.00000 -0.00012 -0.00012 2.06790 R21 2.06613 0.00005 0.00000 -0.00019 -0.00019 2.06594 R22 2.79991 0.00213 0.00000 0.00294 0.00305 2.80296 R23 2.79841 0.00202 0.00000 0.00120 0.00120 2.79961 R24 2.01949 0.00055 0.00000 -0.00066 0.00124 2.02072 R25 5.11178 -0.00335 0.00000 0.20547 0.20560 5.31738 R26 2.07027 -0.00077 0.00000 -0.00433 -0.00420 2.06606 R27 2.05456 0.00034 0.00000 0.00040 0.00040 2.05496 R28 2.06288 -0.00025 0.00000 -0.00092 -0.00092 2.06196 R29 2.06231 -0.00009 0.00000 -0.00009 -0.00009 2.06222 R30 2.05437 0.00043 0.00000 0.00089 0.00089 2.05527 R31 2.07523 -0.00022 0.00000 0.00035 0.00035 2.07558 R32 5.12887 -0.00074 0.00000 0.00738 0.00709 5.13596 A1 1.93669 -0.00070 0.00000 -0.01230 -0.01228 1.92441 A2 1.95902 0.00003 0.00000 0.00420 0.00421 1.96322 A3 1.93312 0.00051 0.00000 0.00438 0.00439 1.93751 A4 1.85208 0.00012 0.00000 0.00256 0.00257 1.85465 A5 1.89736 0.00035 0.00000 0.01068 0.01070 1.90805 A6 1.88241 -0.00030 0.00000 -0.00927 -0.00927 1.87314 A7 2.10915 0.00071 0.00000 0.00285 0.00280 2.11195 A8 2.07644 -0.00085 0.00000 -0.00072 -0.00077 2.07567 A9 2.09689 0.00014 0.00000 -0.00153 -0.00156 2.09533 A10 2.12094 0.00029 0.00000 -0.00076 -0.00075 2.12019 A11 2.07688 -0.00024 0.00000 -0.00020 -0.00021 2.07667 A12 2.08536 -0.00005 0.00000 0.00096 0.00096 2.08631 A13 2.07370 0.00006 0.00000 0.00239 0.00239 2.07608 A14 2.10438 0.00005 0.00000 -0.00062 -0.00063 2.10375 A15 2.10509 -0.00012 0.00000 -0.00176 -0.00176 2.10333 A16 2.12286 0.00017 0.00000 -0.00085 -0.00085 2.12201 A17 2.08474 -0.00007 0.00000 0.00073 0.00073 2.08547 A18 2.07558 -0.00010 0.00000 0.00012 0.00012 2.07570 A19 2.09634 0.00022 0.00000 -0.00142 -0.00142 2.09491 A20 2.11425 0.00065 0.00000 0.00215 0.00215 2.11640 A21 2.07257 -0.00087 0.00000 -0.00076 -0.00076 2.07181 A22 2.05560 -0.00088 0.00000 0.00218 0.00219 2.05779 A23 2.11103 0.00053 0.00000 -0.00169 -0.00170 2.10933 A24 2.11641 0.00035 0.00000 -0.00046 -0.00046 2.11595 A25 2.05859 0.00052 0.00000 -0.01371 -0.01330 2.04530 A26 2.31305 0.00041 0.00000 -0.00952 -0.00947 2.30358 A27 2.10419 0.00037 0.00000 0.00264 0.00308 2.10727 A28 0.90669 0.00039 0.00000 0.02143 0.02169 0.92837 A29 1.25530 0.00045 0.00000 0.01910 0.01790 1.27319 A30 1.95038 0.00014 0.00000 -0.00056 -0.00057 1.94981 A31 1.94200 -0.00048 0.00000 -0.00276 -0.00276 1.93924 A32 1.93534 0.00029 0.00000 0.00245 0.00245 1.93779 A33 1.85110 -0.00008 0.00000 -0.00187 -0.00187 1.84923 A34 1.88661 -0.00015 0.00000 0.00089 0.00089 1.88750 A35 1.89520 0.00027 0.00000 0.00182 0.00182 1.89702 A36 1.61959 -0.00064 0.00000 0.02406 0.02390 1.64350 A37 1.72530 0.00009 0.00000 0.02046 0.02002 1.74533 A38 2.66895 0.00091 0.00000 0.00149 0.00242 2.67137 A39 2.11371 0.00007 0.00000 0.00764 0.00545 2.11917 A40 2.08166 -0.00004 0.00000 -0.00042 -0.00494 2.07672 A41 1.69823 0.00013 0.00000 -0.02313 -0.02311 1.67512 A42 2.08498 -0.00010 0.00000 0.00405 -0.00041 2.08457 A43 1.69785 -0.00050 0.00000 -0.02509 -0.02494 1.67291 A44 1.86868 0.00026 0.00000 -0.00074 -0.00065 1.86804 A45 1.94796 -0.00009 0.00000 -0.00103 -0.00097 1.94699 A46 1.93783 -0.00003 0.00000 -0.00086 -0.00097 1.93686 A47 1.89415 0.00001 0.00000 0.00205 0.00170 1.89585 A48 1.90002 0.00017 0.00000 0.00570 0.00599 1.90601 A49 1.91364 -0.00029 0.00000 -0.00470 -0.00470 1.90894 A50 1.76603 0.00009 0.00000 -0.02827 -0.02880 1.73723 A51 1.93836 -0.00028 0.00000 -0.00556 -0.00558 1.93278 A52 1.94798 0.00009 0.00000 -0.00192 -0.00195 1.94603 A53 1.90135 0.00008 0.00000 0.01082 0.01082 1.91217 A54 1.91045 -0.00028 0.00000 -0.00701 -0.00705 1.90340 A55 1.88194 0.00038 0.00000 0.00166 0.00168 1.88362 A56 1.88167 0.00004 0.00000 0.00251 0.00249 1.88416 A57 2.74454 -0.00132 0.00000 -0.00097 0.00090 2.74544 D1 2.28984 0.00015 0.00000 0.26934 0.26935 2.55919 D2 -0.81134 0.00002 0.00000 0.25237 0.25235 -0.55899 D3 -1.92432 -0.00014 0.00000 0.26707 0.26707 -1.65725 D4 1.25768 -0.00027 0.00000 0.25009 0.25008 1.50776 D5 0.18081 -0.00015 0.00000 0.26115 0.26117 0.44198 D6 -2.92037 -0.00028 0.00000 0.24417 0.24417 -2.67620 D7 -3.11202 -0.00008 0.00000 -0.01594 -0.01596 -3.12798 D8 0.02641 -0.00007 0.00000 -0.01747 -0.01747 0.00894 D9 -0.01131 0.00003 0.00000 0.00125 0.00125 -0.01006 D10 3.12712 0.00004 0.00000 -0.00027 -0.00027 3.12685 D11 3.10738 0.00016 0.00000 0.01452 0.01450 3.12188 D12 -0.01579 0.00005 0.00000 0.01212 0.01210 -0.00369 D13 0.00591 0.00002 0.00000 -0.00244 -0.00243 0.00347 D14 -3.11726 -0.00009 0.00000 -0.00484 -0.00483 -3.12209 D15 0.01037 -0.00006 0.00000 -0.00064 -0.00065 0.00972 D16 -3.13795 0.00001 0.00000 -0.00063 -0.00063 -3.13858 D17 -3.12805 -0.00007 0.00000 0.00089 0.00088 -3.12717 D18 0.00682 0.00000 0.00000 0.00090 0.00090 0.00772 D19 -0.00423 0.00005 0.00000 0.00138 0.00138 -0.00285 D20 3.13644 0.00001 0.00000 -0.00099 -0.00099 3.13545 D21 -3.13910 -0.00002 0.00000 0.00136 0.00136 -3.13773 D22 0.00157 -0.00006 0.00000 -0.00101 -0.00101 0.00056 D23 -0.00085 -0.00000 0.00000 -0.00268 -0.00268 -0.00353 D24 3.13329 -0.00009 0.00000 -0.00671 -0.00671 3.12657 D25 -3.14152 0.00004 0.00000 -0.00032 -0.00032 3.14134 D26 -0.00739 -0.00005 0.00000 -0.00435 -0.00435 -0.01174 D27 0.00003 -0.00003 0.00000 0.00314 0.00314 0.00317 D28 3.12313 0.00008 0.00000 0.00553 0.00553 3.12867 D29 -3.13428 0.00005 0.00000 0.00706 0.00706 -3.12723 D30 -0.01118 0.00016 0.00000 0.00945 0.00945 -0.00173 D31 2.07639 0.00004 0.00000 0.01571 0.01571 2.09210 D32 -2.14114 -0.00028 0.00000 0.01115 0.01116 -2.12999 D33 -0.02976 -0.00006 0.00000 0.01326 0.01326 -0.01650 D34 -1.07256 -0.00004 0.00000 0.01173 0.01172 -1.06084 D35 0.99309 -0.00036 0.00000 0.00717 0.00717 1.00026 D36 3.10447 -0.00015 0.00000 0.00928 0.00928 3.11375 D37 -1.66543 -0.00016 0.00000 0.00279 0.00191 -1.66352 D38 -0.57279 0.00081 0.00000 0.02043 0.02013 -0.55267 D39 -2.19625 -0.00047 0.00000 -0.00465 -0.00347 -2.19972 D40 1.49524 -0.00026 0.00000 0.00028 -0.00060 1.49464 D41 2.58787 0.00071 0.00000 0.01792 0.01762 2.60549 D42 0.96442 -0.00057 0.00000 -0.00716 -0.00597 0.95844 D43 2.39564 -0.00001 0.00000 -0.01552 -0.01601 2.37964 D44 0.26495 0.00004 0.00000 -0.03167 -0.03081 0.23414 D45 -1.93233 -0.00029 0.00000 -0.01746 -0.01739 -1.94972 D46 0.23475 -0.00027 0.00000 -0.01388 -0.01416 0.22059 D47 -1.89594 -0.00022 0.00000 -0.03003 -0.02897 -1.92490 D48 2.18996 -0.00055 0.00000 -0.01582 -0.01554 2.17442 D49 -1.98665 -0.00085 0.00000 0.01687 0.01652 -1.97012 D50 -0.32603 -0.00001 0.00000 0.02084 0.02112 -0.30491 D51 0.02464 0.00006 0.00000 0.03622 0.03519 0.05983 D52 1.76401 0.00021 0.00000 -0.04492 -0.04497 1.71904 D53 -0.49223 -0.00052 0.00000 -0.04349 -0.04324 -0.53547 D54 -0.43550 0.00017 0.00000 0.02233 0.02315 -0.41234 D55 1.63496 0.00029 0.00000 0.02378 0.02427 1.65923 D56 -2.50738 -0.00017 0.00000 0.01637 0.01685 -2.49053 D57 1.34628 -0.00011 0.00000 0.06298 0.06331 1.40960 D58 -2.86644 0.00001 0.00000 0.06443 0.06443 -2.80201 D59 -0.72560 -0.00045 0.00000 0.05702 0.05701 -0.66859 D60 -1.71403 0.00076 0.00000 -0.09838 -0.09778 -1.81182 D61 0.35643 0.00088 0.00000 -0.09693 -0.09667 0.25976 D62 2.49727 0.00042 0.00000 -0.10434 -0.10409 2.39318 D63 -3.13761 -0.00060 0.00000 0.01994 0.01993 -3.11768 D64 -1.06715 -0.00049 0.00000 0.02139 0.02105 -1.04610 D65 1.07370 -0.00094 0.00000 0.01398 0.01362 1.08732 D66 2.39366 -0.00003 0.00000 -0.00021 -0.00072 2.39294 D67 -1.75240 -0.00054 0.00000 -0.01457 -0.01506 -1.76746 D68 0.32338 -0.00038 0.00000 -0.00569 -0.00618 0.31720 D69 0.67063 0.00065 0.00000 -0.04384 -0.04388 0.62676 D70 2.80777 0.00015 0.00000 -0.05820 -0.05822 2.74955 D71 -1.39965 0.00030 0.00000 -0.04932 -0.04934 -1.44898 D72 -2.55239 -0.00022 0.00000 0.11761 0.11772 -2.43467 D73 -0.41526 -0.00072 0.00000 0.10325 0.10338 -0.31187 D74 1.66052 -0.00057 0.00000 0.11214 0.11227 1.77278 D75 -1.12887 0.00080 0.00000 -0.00189 -0.00150 -1.13037 D76 1.00826 0.00030 0.00000 -0.01624 -0.01584 0.99242 D77 3.08404 0.00045 0.00000 -0.00736 -0.00696 3.07707 D78 3.07980 -0.00009 0.00000 0.00629 0.00604 3.08583 D79 0.43120 -0.00015 0.00000 -0.03885 -0.03867 0.39252 D80 -1.67385 -0.00019 0.00000 -0.03833 -0.03809 -1.71194 D81 2.52742 0.00006 0.00000 -0.03715 -0.03688 2.49054 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.428737 0.001800 NO RMS Displacement 0.073400 0.001200 NO Predicted change in Energy= 1.159143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022241 0.013386 -0.015790 2 6 0 -0.010322 0.021014 1.490647 3 6 0 1.189237 0.037509 2.198687 4 6 0 1.211956 0.028518 3.590367 5 6 0 0.002615 -0.009492 4.285404 6 6 0 -1.217657 -0.035045 3.621596 7 6 0 -1.255250 -0.018254 2.192182 8 8 0 -2.385055 -0.055918 1.545970 9 6 0 -2.516299 -0.095268 4.377707 10 1 0 -3.149546 0.770207 4.163812 11 1 0 -3.100439 -0.974196 4.088352 12 1 0 -2.340992 -0.130649 5.456227 13 1 0 0.010312 -0.022605 5.372428 14 1 0 2.154686 0.044438 4.126164 15 1 0 2.126288 0.053397 1.647383 16 1 0 -0.874502 -0.561107 -0.384255 17 1 0 -0.124005 1.020248 -0.439704 18 1 0 0.902094 -0.415297 -0.413065 19 6 0 -3.436831 1.909494 1.192425 20 6 0 -3.773494 1.599270 -0.218419 21 1 0 -3.052821 0.852740 -0.562886 22 1 0 -4.774191 1.183246 -0.308160 23 1 0 -3.694343 2.489930 -0.843761 24 6 0 -2.345904 2.850719 1.537077 25 1 0 -2.299106 3.668708 0.816249 26 1 0 -2.476067 3.263630 2.534794 27 1 0 -1.383116 2.322713 1.512126 28 1 0 -4.043045 1.499453 1.972051 29 35 0 -5.534429 3.740604 1.598382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506503 0.000000 3 C 2.524316 1.393031 0.000000 4 C 3.811540 2.429577 1.391894 0.000000 5 C 4.301326 2.794953 2.400972 1.395358 0.000000 6 C 3.829092 2.449846 2.796975 2.430644 1.389373 7 C 2.529121 1.429524 2.445131 2.836232 2.442106 8 O 2.833159 2.376623 3.634602 4.138258 3.634229 9 C 5.053212 3.824730 4.300786 3.812494 2.522064 10 H 5.274646 4.190683 4.819087 4.461125 3.249436 11 H 5.224424 4.157805 4.795383 4.455353 3.255523 12 H 5.944773 4.602266 4.806492 4.016243 2.622595 13 H 5.388437 3.882081 3.386164 2.149954 1.087131 14 H 4.679290 3.410830 2.155761 1.084468 2.158627 15 H 2.717337 2.142596 1.087315 2.147513 3.387196 16 H 1.091860 2.144978 3.359904 4.527536 4.783234 17 H 1.097192 2.176613 3.106684 4.360022 4.837669 18 H 1.093613 2.155687 2.666221 4.039858 4.800973 19 C 4.088330 3.923806 5.090913 5.558724 5.007875 20 C 4.077743 4.424168 5.736741 6.467521 6.093565 21 H 3.191903 3.763717 5.126982 6.009756 5.795261 22 H 4.902559 5.223115 6.569587 7.236426 6.733597 23 H 4.505901 5.011687 6.254615 7.056331 6.798745 24 C 3.982621 3.669377 4.566081 4.983892 4.609734 25 H 4.386090 4.358786 5.221616 5.768385 5.555368 26 H 4.805292 4.205318 4.894413 5.018137 4.463388 27 H 3.085369 2.680082 3.508635 4.039408 3.879498 28 H 4.725122 4.322082 5.437410 5.691892 4.898560 29 Br 6.847038 6.660534 7.699414 7.953697 7.207092 6 7 8 9 10 6 C 0.000000 7 C 1.430007 0.000000 8 O 2.381486 1.302101 0.000000 9 C 1.503929 2.524421 2.835050 0.000000 10 H 2.162088 2.845585 2.849566 1.093526 0.000000 11 H 2.155165 2.813185 2.796196 1.094286 1.746725 12 H 2.153345 3.441724 3.911219 1.093247 1.770772 13 H 2.138569 3.422811 4.514496 2.716342 3.474767 14 H 3.410806 3.920699 5.222712 4.679839 5.353786 15 H 3.884238 3.425892 4.513807 5.387985 5.889028 16 H 4.054792 2.660391 2.502550 5.058536 5.256723 17 H 4.336343 3.047133 3.195838 5.493168 5.514415 18 H 4.573447 3.405742 3.843477 5.894007 6.226476 19 C 3.821889 3.078153 2.257004 3.874593 3.195254 20 C 4.893772 3.843037 2.789351 5.057309 4.503400 21 H 4.654662 3.402982 2.391410 5.059252 4.728408 22 H 5.438396 4.480877 3.268225 5.356307 4.775836 23 H 5.696392 4.632182 3.729127 5.944305 5.322597 24 C 3.734407 3.138422 2.906914 4.095980 3.445883 25 H 4.770460 4.071427 3.796408 5.186393 4.508962 26 H 3.694049 3.518316 3.464889 3.831468 3.053594 27 H 3.168006 2.441097 2.581261 3.916924 3.544290 28 H 3.613655 3.181776 2.312932 3.265160 2.476683 29 Br 6.081402 5.726517 4.933040 5.616732 4.592643 11 12 13 14 15 11 H 0.000000 12 H 1.777474 0.000000 13 H 3.497306 2.355277 0.000000 14 H 5.353072 4.691572 2.481130 0.000000 15 H 5.859433 5.873479 4.284751 2.478960 0.000000 16 H 5.012948 6.037145 5.849127 5.466859 3.675583 17 H 5.774102 6.403249 5.906476 5.195362 3.217848 18 H 6.049412 6.711722 5.866976 4.731272 2.442083 19 C 4.100636 4.852118 5.752237 6.584096 5.882208 20 C 5.062016 6.102974 6.942999 7.512404 6.377959 21 H 4.997397 6.140315 6.736243 7.053982 5.687478 22 H 5.175454 6.393351 7.524269 8.304785 7.260669 23 H 6.056288 6.956208 7.660176 8.055540 6.783969 24 C 4.659217 4.924258 5.340193 5.902024 5.276142 25 H 5.736318 5.997187 6.302219 6.627755 5.774545 26 H 4.556595 4.480418 5.003358 5.859995 5.681089 27 H 4.522803 4.742620 4.726954 4.953764 4.181388 28 H 3.389126 4.206388 5.505355 6.720799 6.344853 29 Br 5.861195 6.329898 7.690860 8.897967 8.502028 16 17 18 19 20 16 H 0.000000 17 H 1.751286 0.000000 18 H 1.782802 1.764760 0.000000 19 C 3.892983 3.798608 5.177694 0.000000 20 C 3.619238 3.701757 5.094849 1.483261 0.000000 21 H 2.603064 2.936187 4.155925 2.084540 1.093313 22 H 4.272719 4.654901 5.898012 2.137223 1.087439 23 H 4.179889 3.882079 5.454638 2.132902 1.091142 24 C 4.182953 3.492151 5.001939 1.481490 2.585712 25 H 4.621908 3.650044 5.332728 2.128558 2.743525 26 H 5.070944 4.405973 5.799685 2.135113 3.468947 27 H 3.488748 2.662971 4.052806 2.119128 3.038431 28 H 4.453959 4.626562 5.814589 1.069320 2.209249 29 Br 6.644583 6.389587 7.921254 2.813838 3.314660 21 22 23 24 25 21 H 0.000000 22 H 1.771224 0.000000 23 H 1.780683 1.777741 0.000000 24 C 2.983537 3.475909 2.759863 0.000000 25 H 3.224868 3.683458 2.468165 1.091278 0.000000 26 H 3.967449 4.206157 3.673886 1.087601 1.774485 27 H 3.042106 4.013878 3.304532 1.098350 1.770589 28 H 2.797264 2.415352 3.005234 2.212558 3.013780 29 Br 4.378266 3.279169 3.303659 3.310944 3.329297 26 27 28 29 26 H 0.000000 27 H 1.767970 0.000000 28 H 2.425782 2.822147 0.000000 29 Br 3.233875 4.387626 2.717832 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431346 2.475481 0.132066 2 6 0 -2.728780 1.010106 -0.051678 3 6 0 -3.837866 0.589058 -0.781872 4 6 0 -4.130910 -0.761903 -0.944349 5 6 0 -3.297291 -1.710089 -0.350172 6 6 0 -2.184747 -1.336701 0.393594 7 6 0 -1.868002 0.047617 0.561686 8 8 0 -0.839406 0.424270 1.265668 9 6 0 -1.301979 -2.364216 1.046846 10 1 0 -0.273583 -2.306374 0.679620 11 1 0 -1.244735 -2.204599 2.127913 12 1 0 -1.673433 -3.375524 0.861198 13 1 0 -3.521269 -2.767502 -0.466636 14 1 0 -4.996934 -1.072709 -1.518346 15 1 0 -4.488672 1.336323 -1.229420 16 1 0 -1.974506 2.649037 1.108454 17 1 0 -1.720209 2.855801 -0.611890 18 1 0 -3.342588 3.074186 0.047330 19 6 0 1.154530 0.513452 0.211943 20 6 0 1.534954 1.815819 0.811260 21 1 0 0.607713 2.320519 1.095578 22 1 0 2.145077 1.682907 1.701545 23 1 0 2.074187 2.434154 0.091898 24 6 0 0.705949 0.413016 -1.196425 25 1 0 1.250740 1.117859 -1.826732 26 1 0 0.842940 -0.592500 -1.587636 27 1 0 -0.362704 0.658511 -1.260356 28 1 0 1.276920 -0.378200 0.789370 29 35 0 3.783692 -0.370740 -0.260704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0732875 0.2311645 0.2088416 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1036.6913964553 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.09D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004201 -0.000398 -0.002521 Ang= 0.56 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) = -3078.38474439 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.000084221 0.000037282 -0.000781432 2 6 0.000628776 0.000672302 0.000499135 3 6 -0.000458729 -0.000536926 0.000261953 4 6 0.000324073 -0.000115070 -0.000341880 5 6 -0.000594115 0.000105252 -0.000414112 6 6 0.000937656 -0.000271226 0.001019912 7 6 -0.000923243 -0.001496140 -0.001815715 8 8 -0.001845900 0.005831117 0.000078663 9 6 -0.000195783 -0.000032811 -0.000036652 10 1 -0.000055596 0.000214609 0.000168625 11 1 0.000064822 0.000118023 -0.000280058 12 1 0.000019423 -0.000055627 -0.000104698 13 1 0.000035954 0.000010332 0.000023253 14 1 -0.000028455 0.000061636 0.000009113 15 1 0.000099582 0.000075742 -0.000014635 16 1 0.000525895 -0.000656488 0.000151076 17 1 0.000001877 -0.000080643 0.000729211 18 1 0.000126373 0.000182997 -0.000228232 19 6 -0.002670829 -0.000981113 0.003653162 20 6 0.001737782 -0.002103930 -0.000947577 21 1 0.000124507 -0.000370781 -0.001612987 22 1 -0.000394156 0.000384487 0.000079637 23 1 -0.000456104 0.000049224 0.000041936 24 6 0.002289222 0.000148286 -0.000252877 25 1 -0.000418310 0.000270222 0.000286398 26 1 -0.000232253 0.000236082 0.000014168 27 1 -0.000387402 0.000387654 -0.000087675 28 1 0.000257289 -0.001431393 0.000875092 29 35 0.001571865 -0.000653097 -0.000972805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831117 RMS 0.001052271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836236 RMS 0.000479419 Search for a saddle point. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00234 0.00686 0.00781 0.00987 0.01022 Eigenvalues --- 0.01339 0.01447 0.01460 0.01737 0.02056 Eigenvalues --- 0.02151 0.02163 0.02173 0.02180 0.02183 Eigenvalues --- 0.02297 0.02655 0.02985 0.03466 0.03913 Eigenvalues --- 0.04625 0.04881 0.05236 0.05312 0.06818 Eigenvalues --- 0.07062 0.07092 0.07122 0.07134 0.08013 Eigenvalues --- 0.08667 0.09529 0.10954 0.11397 0.12471 Eigenvalues --- 0.15985 0.15991 0.15994 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17604 0.22077 0.23444 Eigenvalues --- 0.24829 0.24957 0.24986 0.24995 0.30101 Eigenvalues --- 0.31044 0.31655 0.31823 0.32136 0.33996 Eigenvalues --- 0.34134 0.34268 0.34288 0.34320 0.34409 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35027 0.35195 0.35201 0.35524 0.38623 Eigenvalues --- 0.39686 0.43898 0.45012 0.46599 0.46963 Eigenvalues --- 0.66176 Eigenvectors required to have negative eigenvalues: R25 D3 R16 D1 D4 1 0.38020 0.29704 -0.29123 0.28890 0.28869 D5 D2 D6 D74 D72 1 0.28623 0.28055 0.27788 0.18425 0.18313 RFO step: Lambda0=1.468049880D-04 Lambda=-4.52374827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02699136 RMS(Int)= 0.00082141 Iteration 2 RMS(Cart)= 0.00085247 RMS(Int)= 0.00009389 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00009389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84688 0.00013 0.00000 0.00084 0.00084 2.84772 R2 2.06332 -0.00012 0.00000 -0.00153 -0.00153 2.06179 R3 2.07339 -0.00036 0.00000 -0.00035 -0.00035 2.07304 R4 2.06663 0.00012 0.00000 0.00042 0.00042 2.06705 R5 2.63245 -0.00021 0.00000 -0.00023 -0.00023 2.63222 R6 2.70141 0.00085 0.00000 0.00184 0.00184 2.70325 R7 2.63030 -0.00044 0.00000 -0.00172 -0.00172 2.62858 R8 2.05473 0.00009 0.00000 0.00022 0.00022 2.05495 R9 2.63684 -0.00001 0.00000 -0.00026 -0.00026 2.63659 R10 2.04935 -0.00002 0.00000 -0.00009 -0.00009 2.04926 R11 2.62553 -0.00058 0.00000 -0.00157 -0.00157 2.62397 R12 2.05438 0.00002 0.00000 -0.00007 -0.00007 2.05431 R13 2.70232 0.00050 0.00000 0.00073 0.00073 2.70305 R14 2.84201 0.00001 0.00000 -0.00002 -0.00002 2.84200 R15 2.46062 -0.00026 0.00000 0.00145 0.00145 2.46207 R16 4.26512 -0.00184 0.00000 -0.10737 -0.10747 4.15765 R17 4.51911 0.00010 0.00000 -0.03286 -0.03269 4.48642 R18 4.37081 -0.00114 0.00000 -0.02758 -0.02762 4.34319 R19 2.06646 0.00017 0.00000 0.00032 0.00032 2.06679 R20 2.06790 -0.00006 0.00000 -0.00025 -0.00025 2.06765 R21 2.06594 -0.00010 0.00000 -0.00048 -0.00048 2.06546 R22 2.80296 0.00160 0.00000 0.00674 0.00660 2.80955 R23 2.79961 0.00158 0.00000 0.00484 0.00484 2.80445 R24 2.02072 0.00028 0.00000 0.00025 0.00042 2.02114 R25 5.31738 -0.00152 0.00000 0.05332 0.05332 5.37070 R26 2.06606 -0.00042 0.00000 -0.00331 -0.00334 2.06272 R27 2.05496 0.00021 0.00000 0.00064 0.00064 2.05561 R28 2.06196 -0.00002 0.00000 -0.00014 -0.00014 2.06182 R29 2.06222 -0.00000 0.00000 0.00002 0.00002 2.06224 R30 2.05527 0.00013 0.00000 0.00043 0.00043 2.05570 R31 2.07558 -0.00052 0.00000 -0.00176 -0.00176 2.07382 R32 5.13596 -0.00014 0.00000 -0.00677 -0.00678 5.12918 A1 1.92441 -0.00002 0.00000 -0.00217 -0.00217 1.92224 A2 1.96322 -0.00090 0.00000 -0.00580 -0.00580 1.95743 A3 1.93751 0.00037 0.00000 0.00249 0.00249 1.94000 A4 1.85465 0.00066 0.00000 0.00799 0.00799 1.86265 A5 1.90805 -0.00024 0.00000 -0.00023 -0.00023 1.90783 A6 1.87314 0.00016 0.00000 -0.00200 -0.00200 1.87114 A7 2.11195 -0.00067 0.00000 -0.00368 -0.00368 2.10827 A8 2.07567 0.00064 0.00000 0.00395 0.00394 2.07961 A9 2.09533 0.00004 0.00000 -0.00031 -0.00031 2.09502 A10 2.12019 0.00029 0.00000 0.00111 0.00111 2.12130 A11 2.07667 -0.00011 0.00000 -0.00025 -0.00025 2.07642 A12 2.08631 -0.00019 0.00000 -0.00086 -0.00086 2.08545 A13 2.07608 -0.00011 0.00000 -0.00030 -0.00030 2.07579 A14 2.10375 0.00007 0.00000 0.00035 0.00035 2.10410 A15 2.10333 0.00003 0.00000 -0.00004 -0.00004 2.10329 A16 2.12201 0.00010 0.00000 -0.00010 -0.00010 2.12191 A17 2.08547 -0.00009 0.00000 -0.00020 -0.00020 2.08527 A18 2.07570 -0.00001 0.00000 0.00031 0.00030 2.07601 A19 2.09491 0.00037 0.00000 0.00138 0.00138 2.09629 A20 2.11640 0.00028 0.00000 0.00141 0.00140 2.11780 A21 2.07181 -0.00065 0.00000 -0.00275 -0.00275 2.06906 A22 2.05779 -0.00069 0.00000 -0.00177 -0.00177 2.05602 A23 2.10933 0.00171 0.00000 0.00784 0.00784 2.11717 A24 2.11595 -0.00102 0.00000 -0.00611 -0.00612 2.10983 A25 2.04530 0.00051 0.00000 0.00599 0.00594 2.05124 A26 2.30358 0.00032 0.00000 0.00187 0.00160 2.30518 A27 2.10727 0.00035 0.00000 0.00940 0.00936 2.11663 A28 0.92837 0.00076 0.00000 0.01763 0.01772 0.94609 A29 1.27319 0.00088 0.00000 0.01862 0.01845 1.29165 A30 1.94981 0.00013 0.00000 0.00073 0.00073 1.95054 A31 1.93924 -0.00028 0.00000 -0.00221 -0.00221 1.93703 A32 1.93779 -0.00001 0.00000 -0.00000 -0.00000 1.93779 A33 1.84923 0.00006 0.00000 0.00033 0.00033 1.84956 A34 1.88750 -0.00007 0.00000 -0.00017 -0.00017 1.88734 A35 1.89702 0.00018 0.00000 0.00142 0.00142 1.89844 A36 1.64350 -0.00054 0.00000 0.00675 0.00672 1.65022 A37 1.74533 0.00032 0.00000 0.00993 0.00988 1.75521 A38 2.67137 0.00081 0.00000 0.00712 0.00728 2.67864 A39 2.11917 -0.00027 0.00000 -0.00270 -0.00296 2.11620 A40 2.07672 0.00017 0.00000 -0.00231 -0.00294 2.07378 A41 1.67512 0.00013 0.00000 -0.01061 -0.01064 1.66448 A42 2.08457 0.00011 0.00000 0.00093 0.00029 2.08486 A43 1.67291 -0.00059 0.00000 -0.01210 -0.01214 1.66077 A44 1.86804 0.00087 0.00000 0.00485 0.00473 1.87276 A45 1.94699 -0.00051 0.00000 -0.00368 -0.00362 1.94336 A46 1.93686 -0.00005 0.00000 -0.00156 -0.00159 1.93527 A47 1.89585 0.00006 0.00000 0.00312 0.00308 1.89893 A48 1.90601 -0.00030 0.00000 0.00288 0.00301 1.90902 A49 1.90894 -0.00006 0.00000 -0.00512 -0.00515 1.90379 A50 1.73723 -0.00097 0.00000 -0.02272 -0.02274 1.71449 A51 1.93278 -0.00017 0.00000 -0.00362 -0.00363 1.92915 A52 1.94603 -0.00017 0.00000 -0.00280 -0.00282 1.94320 A53 1.91217 0.00032 0.00000 0.00736 0.00736 1.91953 A54 1.90340 -0.00010 0.00000 -0.00522 -0.00525 1.89815 A55 1.88362 0.00006 0.00000 0.00157 0.00158 1.88519 A56 1.88416 0.00006 0.00000 0.00299 0.00298 1.88714 A57 2.74544 -0.00119 0.00000 -0.01088 -0.01071 2.73473 D1 2.55919 -0.00048 0.00000 0.07131 0.07130 2.63049 D2 -0.55899 -0.00042 0.00000 0.07357 0.07357 -0.48542 D3 -1.65725 -0.00025 0.00000 0.07619 0.07619 -1.58106 D4 1.50776 -0.00018 0.00000 0.07845 0.07845 1.58622 D5 0.44198 -0.00040 0.00000 0.07140 0.07140 0.51338 D6 -2.67620 -0.00034 0.00000 0.07366 0.07367 -2.60253 D7 -3.12798 0.00009 0.00000 0.00297 0.00297 -3.12500 D8 0.00894 0.00009 0.00000 0.00237 0.00237 0.01130 D9 -0.01006 0.00004 0.00000 0.00074 0.00074 -0.00932 D10 3.12685 0.00003 0.00000 0.00014 0.00014 3.12699 D11 3.12188 -0.00008 0.00000 -0.00243 -0.00243 3.11944 D12 -0.00369 -0.00003 0.00000 0.00058 0.00059 -0.00310 D13 0.00347 -0.00000 0.00000 -0.00014 -0.00014 0.00334 D14 -3.12209 0.00005 0.00000 0.00287 0.00288 -3.11920 D15 0.00972 -0.00003 0.00000 -0.00052 -0.00052 0.00920 D16 -3.13858 0.00002 0.00000 0.00134 0.00134 -3.13724 D17 -3.12717 -0.00003 0.00000 0.00009 0.00008 -3.12708 D18 0.00772 0.00002 0.00000 0.00195 0.00195 0.00967 D19 -0.00285 -0.00001 0.00000 -0.00032 -0.00032 -0.00316 D20 3.13545 0.00004 0.00000 0.00231 0.00232 3.13777 D21 -3.13773 -0.00006 0.00000 -0.00218 -0.00218 -3.13991 D22 0.00056 -0.00001 0.00000 0.00045 0.00045 0.00102 D23 -0.00353 0.00004 0.00000 0.00091 0.00092 -0.00261 D24 3.12657 0.00007 0.00000 0.00440 0.00440 3.13098 D25 3.14134 -0.00001 0.00000 -0.00170 -0.00170 3.13964 D26 -0.01174 0.00002 0.00000 0.00178 0.00179 -0.00995 D27 0.00317 -0.00004 0.00000 -0.00067 -0.00068 0.00249 D28 3.12867 -0.00006 0.00000 -0.00356 -0.00355 3.12511 D29 -3.12723 -0.00007 0.00000 -0.00409 -0.00409 -3.13132 D30 -0.00173 -0.00009 0.00000 -0.00698 -0.00697 -0.00870 D31 2.09210 -0.00017 0.00000 -0.01673 -0.01673 2.07537 D32 -2.12999 -0.00020 0.00000 -0.01730 -0.01730 -2.14729 D33 -0.01650 -0.00017 0.00000 -0.01701 -0.01701 -0.03351 D34 -1.06084 -0.00014 0.00000 -0.01327 -0.01327 -1.07411 D35 1.00026 -0.00016 0.00000 -0.01384 -0.01384 0.98642 D36 3.11375 -0.00014 0.00000 -0.01355 -0.01355 3.10020 D37 -1.66352 -0.00038 0.00000 -0.00677 -0.00689 -1.67041 D38 -0.55267 0.00107 0.00000 0.02177 0.02180 -0.53087 D39 -2.19972 -0.00080 0.00000 -0.01633 -0.01624 -2.21596 D40 1.49464 -0.00033 0.00000 -0.00371 -0.00382 1.49082 D41 2.60549 0.00112 0.00000 0.02484 0.02487 2.63036 D42 0.95844 -0.00075 0.00000 -0.01326 -0.01317 0.94527 D43 2.37964 -0.00006 0.00000 -0.00522 -0.00521 2.37443 D44 0.23414 0.00030 0.00000 -0.00615 -0.00598 0.22816 D45 -1.94972 -0.00020 0.00000 -0.00968 -0.00966 -1.95938 D46 0.22059 -0.00026 0.00000 -0.00632 -0.00634 0.21425 D47 -1.92490 0.00010 0.00000 -0.00725 -0.00711 -1.93202 D48 2.17442 -0.00040 0.00000 -0.01078 -0.01079 2.16363 D49 -1.97012 -0.00104 0.00000 -0.01346 -0.01359 -1.98372 D50 -0.30491 0.00015 0.00000 0.00896 0.00892 -0.29599 D51 0.05983 0.00022 0.00000 0.01529 0.01517 0.07500 D52 1.71904 0.00042 0.00000 -0.00473 -0.00466 1.71438 D53 -0.53547 -0.00043 0.00000 -0.01738 -0.01744 -0.55291 D54 -0.41234 0.00004 0.00000 0.00839 0.00859 -0.40376 D55 1.65923 0.00036 0.00000 0.01310 0.01319 1.67243 D56 -2.49053 -0.00010 0.00000 0.00283 0.00296 -2.48757 D57 1.40960 0.00001 0.00000 0.02401 0.02406 1.43366 D58 -2.80201 0.00033 0.00000 0.02871 0.02866 -2.77335 D59 -0.66859 -0.00013 0.00000 0.01845 0.01843 -0.65016 D60 -1.81182 0.00009 0.00000 -0.03548 -0.03534 -1.84715 D61 0.25976 0.00041 0.00000 -0.03078 -0.03073 0.22903 D62 2.39318 -0.00005 0.00000 -0.04104 -0.04097 2.35222 D63 -3.11768 -0.00067 0.00000 0.00218 0.00225 -3.11543 D64 -1.04610 -0.00035 0.00000 0.00689 0.00685 -1.03925 D65 1.08732 -0.00081 0.00000 -0.00338 -0.00338 1.08394 D66 2.39294 -0.00020 0.00000 0.00815 0.00804 2.40097 D67 -1.76746 -0.00055 0.00000 -0.00295 -0.00305 -1.77051 D68 0.31720 -0.00037 0.00000 0.00381 0.00370 0.32090 D69 0.62676 0.00032 0.00000 -0.00573 -0.00570 0.62106 D70 2.74955 -0.00003 0.00000 -0.01684 -0.01679 2.73276 D71 -1.44898 0.00015 0.00000 -0.01008 -0.01004 -1.45902 D72 -2.43467 0.00024 0.00000 0.05417 0.05421 -2.38045 D73 -0.31187 -0.00011 0.00000 0.04306 0.04312 -0.26875 D74 1.77278 0.00006 0.00000 0.04982 0.04988 1.82266 D75 -1.13037 0.00061 0.00000 0.01527 0.01527 -1.11510 D76 0.99242 0.00025 0.00000 0.00416 0.00418 0.99660 D77 3.07707 0.00043 0.00000 0.01092 0.01093 3.08801 D78 3.08583 -0.00009 0.00000 0.00021 0.00021 3.08604 D79 0.39252 -0.00027 0.00000 -0.01713 -0.01705 0.37548 D80 -1.71194 -0.00020 0.00000 -0.01726 -0.01716 -1.72910 D81 2.49054 0.00001 0.00000 -0.01458 -0.01450 2.47604 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.184784 0.001800 NO RMS Displacement 0.026975 0.001200 NO Predicted change in Energy=-1.512804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011500 0.020365 -0.023119 2 6 0 -0.008899 0.028682 1.483806 3 6 0 1.188840 0.036821 2.194831 4 6 0 1.209523 0.024897 3.585608 5 6 0 -0.001098 -0.006918 4.278447 6 6 0 -1.219583 -0.023083 3.612801 7 6 0 -1.256447 -0.003943 2.183012 8 8 0 -2.390660 -0.037132 1.542755 9 6 0 -2.521142 -0.071006 4.364750 10 1 0 -3.139697 0.807640 4.160926 11 1 0 -3.117731 -0.936310 4.060602 12 1 0 -2.349483 -0.123556 5.442901 13 1 0 0.004835 -0.020074 5.365448 14 1 0 2.151323 0.035556 4.123073 15 1 0 2.127322 0.047854 1.645618 16 1 0 -0.903831 -0.485890 -0.394390 17 1 0 -0.026222 1.034002 -0.442343 18 1 0 0.878200 -0.479688 -0.416634 19 6 0 -3.424948 1.875428 1.206680 20 6 0 -3.766313 1.577690 -0.209390 21 1 0 -3.053774 0.831177 -0.565024 22 1 0 -4.771920 1.172404 -0.297483 23 1 0 -3.688212 2.474963 -0.825203 24 6 0 -2.345588 2.833114 1.553430 25 1 0 -2.318618 3.655419 0.836491 26 1 0 -2.485888 3.243372 2.551114 27 1 0 -1.372205 2.327040 1.526170 28 1 0 -4.053137 1.488157 1.980835 29 35 0 -5.545616 3.724412 1.608280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506950 0.000000 3 C 2.521981 1.392912 0.000000 4 C 3.809702 2.429433 1.390982 0.000000 5 C 4.301666 2.794879 2.399859 1.395222 0.000000 6 C 3.831614 2.449706 2.795484 2.429732 1.388543 7 C 2.533278 1.430499 2.445655 2.837097 2.442695 8 O 2.848801 2.383399 3.639161 4.139858 3.632483 9 C 5.055694 3.823760 4.299319 3.812365 2.522335 10 H 5.283148 4.192331 4.816215 4.456388 3.244706 11 H 5.219260 4.151617 4.793187 4.458101 3.259544 12 H 5.946785 4.601733 4.805769 4.017225 2.623827 13 H 5.388743 3.881972 3.384955 2.149680 1.087096 14 H 4.676424 3.410621 2.155108 1.084420 2.158439 15 H 2.712932 2.142427 1.087431 2.146263 3.385996 16 H 1.091050 2.143200 3.369950 4.535147 4.783278 17 H 1.097007 2.172791 3.070087 4.332407 4.834254 18 H 1.093834 2.158021 2.680117 4.047508 4.800048 19 C 4.074958 3.893155 5.063986 5.528299 4.970083 20 C 4.069223 4.402783 5.719099 6.447645 6.068650 21 H 3.194763 3.756723 5.123239 6.004460 5.786229 22 H 4.905514 5.212241 6.559866 7.223077 6.714959 23 H 4.492950 4.985294 6.233039 7.031777 6.767702 24 C 3.980581 3.651000 4.552233 4.965345 4.581281 25 H 4.390369 4.348223 5.219349 5.760740 5.534499 26 H 4.810098 4.196291 4.890044 5.008476 4.440974 27 H 3.093955 2.672610 3.500165 4.025725 3.860352 28 H 4.743951 4.328159 5.443390 5.693156 4.892166 29 Br 6.856227 6.658013 7.700341 7.951612 7.196825 6 7 8 9 10 6 C 0.000000 7 C 1.430393 0.000000 8 O 2.378385 1.302870 0.000000 9 C 1.503921 2.522683 2.825213 0.000000 10 H 2.162725 2.849113 2.851231 1.093697 0.000000 11 H 2.153480 2.803396 2.770687 1.094155 1.746971 12 H 2.153145 3.440336 3.901321 1.092995 1.770600 13 H 2.137984 3.423301 4.511282 2.717453 3.467573 14 H 3.409812 3.921516 5.224264 4.679924 5.347189 15 H 3.882862 3.426568 4.519953 5.386653 5.886046 16 H 4.046168 2.645678 2.482856 5.043534 5.236719 17 H 4.357263 3.079493 3.267799 5.527550 5.561929 18 H 4.565690 3.397235 3.836731 5.880831 6.225332 19 C 3.775897 3.031115 2.200133 3.818229 3.154221 20 C 4.863893 3.811113 2.751378 5.019104 4.481662 21 H 4.642009 3.388143 2.374113 5.039871 4.726790 22 H 5.416513 4.460404 3.243432 5.324329 4.761787 23 H 5.659527 4.594324 3.688019 5.897425 5.286049 24 C 3.696858 3.103464 2.870619 4.045769 3.395908 25 H 4.737843 4.041319 3.760177 5.135745 4.453750 26 H 3.660661 3.491716 3.433302 3.778309 2.991948 27 H 3.146490 2.424525 2.574264 3.889500 3.517747 28 H 3.602248 3.176274 2.298315 3.234354 2.459731 29 Br 6.064353 5.712085 4.909913 5.581286 4.562018 11 12 13 14 15 11 H 0.000000 12 H 1.778068 0.000000 13 H 3.506070 2.357863 0.000000 14 H 5.358297 4.693028 2.480726 0.000000 15 H 5.857586 5.872863 4.283305 2.477602 0.000000 16 H 4.995116 6.024547 5.849648 5.478443 3.692480 17 H 5.806554 6.432230 5.902752 5.155737 3.157503 18 H 6.018439 6.699173 5.865704 4.742916 2.468095 19 C 4.018099 4.806051 5.714165 6.556315 5.861774 20 C 4.997368 6.070423 6.917602 7.494453 6.365249 21 H 4.952223 6.123945 6.726828 7.050128 5.687205 22 H 5.116240 6.363939 7.503877 8.292468 7.255329 23 H 5.986094 6.916185 7.628103 8.033449 6.768770 24 C 4.592458 4.885683 5.310052 5.886561 5.270019 25 H 5.667226 5.958240 6.278466 6.624606 5.782352 26 H 4.488599 4.440410 4.977375 5.853620 5.684450 27 H 4.485494 4.722422 4.705872 4.940652 4.177995 28 H 3.328432 4.181622 5.495225 6.722690 6.354913 29 Br 5.799210 6.302891 7.677564 8.898017 8.508375 16 17 18 19 20 16 H 0.000000 17 H 1.755725 0.000000 18 H 1.782180 1.763490 0.000000 19 C 3.807266 3.870221 5.167088 0.000000 20 C 3.533609 3.786574 5.084019 1.486752 0.000000 21 H 2.527061 3.036818 4.147386 2.089776 1.091544 22 H 4.209685 4.749926 5.887908 2.138009 1.087779 23 H 4.087179 3.953874 5.454265 2.134783 1.091066 24 C 4.109556 3.549559 5.024800 1.484053 2.588837 25 H 4.546112 3.709761 5.374856 2.128233 2.739826 26 H 5.008622 4.460052 5.829734 2.135557 3.469058 27 H 3.438095 2.712685 4.088585 2.125978 3.050483 28 H 4.410973 4.721662 5.825663 1.069540 2.210739 29 Br 6.579019 6.473567 7.939782 2.842051 3.328401 21 22 23 24 25 21 H 0.000000 22 H 1.772016 0.000000 23 H 1.781077 1.774704 0.000000 24 C 2.999520 3.474323 2.754778 0.000000 25 H 3.237444 3.670144 2.455705 1.091291 0.000000 26 H 3.981393 4.198732 3.665453 1.087828 1.771354 27 H 3.072194 4.027029 3.303744 1.097419 1.770861 28 H 2.812782 2.409788 2.996799 2.215244 3.002516 29 Br 4.393556 3.277694 3.306495 3.322288 3.318725 26 27 28 29 26 H 0.000000 27 H 1.769312 0.000000 28 H 2.421211 2.845671 0.000000 29 Br 3.237632 4.401903 2.714245 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446349 2.475692 0.118285 2 6 0 -2.729455 1.005748 -0.054961 3 6 0 -3.842976 0.573587 -0.771556 4 6 0 -4.129829 -0.778866 -0.924585 5 6 0 -3.284416 -1.719144 -0.334841 6 6 0 -2.166784 -1.335714 0.394496 7 6 0 -1.855371 0.051197 0.554251 8 8 0 -0.820898 0.428440 1.250688 9 6 0 -1.266595 -2.353377 1.039322 10 1 0 -0.246850 -2.298558 0.647803 11 1 0 -1.185422 -2.178193 2.116307 12 1 0 -1.640050 -3.367374 0.875063 13 1 0 -3.502280 -2.778388 -0.445814 14 1 0 -4.999016 -1.097623 -1.489275 15 1 0 -4.503394 1.314460 -1.215921 16 1 0 -1.916252 2.648112 1.056187 17 1 0 -1.808760 2.871276 -0.681977 18 1 0 -3.371560 3.059157 0.113167 19 6 0 1.122189 0.510987 0.222009 20 6 0 1.510250 1.821184 0.807863 21 1 0 0.590516 2.331470 1.099694 22 1 0 2.134091 1.691508 1.689493 23 1 0 2.046190 2.430057 0.078160 24 6 0 0.686411 0.398790 -1.192178 25 1 0 1.243092 1.095927 -1.820686 26 1 0 0.833621 -0.609546 -1.572911 27 1 0 -0.380117 0.643217 -1.276448 28 1 0 1.282582 -0.377763 0.794994 29 35 0 3.783096 -0.363022 -0.260628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0797226 0.2319663 0.2093762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.9965506239 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.08D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002142 -0.000711 -0.001684 Ang= 0.32 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) = -3078.38512322 A.U. after 12 cycles NFock= 12 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 -0.000065349 0.000554141 -0.000360083 2 6 -0.001217598 -0.000089932 0.000341317 3 6 0.000082806 -0.000598734 0.000371873 4 6 0.000070398 0.000007599 -0.000235659 5 6 -0.000178656 0.000230584 0.000175293 6 6 0.000213154 0.000113591 -0.000074831 7 6 0.002209885 -0.001492192 0.000622991 8 8 -0.003055807 0.006651329 -0.001912255 9 6 -0.000154854 -0.000244715 0.000019833 10 1 0.000094622 0.000134211 0.000195493 11 1 0.000021491 0.000165103 -0.000127570 12 1 -0.000008296 -0.000065605 0.000012002 13 1 0.000003283 -0.000066310 0.000002916 14 1 -0.000012325 0.000006366 0.000004901 15 1 -0.000041099 0.000062684 -0.000046000 16 1 0.000365169 -0.000569641 -0.000126291 17 1 -0.000345234 -0.000133827 0.000220194 18 1 0.000049311 0.000129858 -0.000008473 19 6 0.000415574 -0.004017509 0.002564324 20 6 0.000581117 -0.001088156 0.000255039 21 1 0.000565460 -0.000632241 -0.002010773 22 1 -0.000171179 0.000214059 0.000029151 23 1 -0.000294304 0.000063924 0.000055151 24 6 0.001002738 0.000675431 -0.000078926 25 1 -0.000345976 0.000158289 0.000233019 26 1 -0.000024121 0.000095923 0.000035504 27 1 -0.000303457 0.000285158 -0.000244635 28 1 0.000014815 -0.000740434 0.000792851 29 35 0.000528430 0.000191046 -0.000706354 ------------------------------------------------------------------- Cartesian Forces: Max 0.006651329 RMS 0.001081322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395573 RMS 0.000419606 Search for a saddle point. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00482 0.00656 0.00781 0.00969 0.01035 Eigenvalues --- 0.01379 0.01455 0.01466 0.01736 0.02056 Eigenvalues --- 0.02154 0.02165 0.02172 0.02182 0.02186 Eigenvalues --- 0.02305 0.02655 0.02985 0.03185 0.03899 Eigenvalues --- 0.04563 0.04854 0.05129 0.05312 0.06769 Eigenvalues --- 0.07063 0.07092 0.07121 0.07134 0.07917 Eigenvalues --- 0.08519 0.09476 0.10950 0.11344 0.12368 Eigenvalues --- 0.15981 0.15989 0.15989 0.15994 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.17487 0.22077 0.23442 Eigenvalues --- 0.24830 0.24957 0.24990 0.24996 0.30057 Eigenvalues --- 0.30955 0.31653 0.31822 0.32042 0.33989 Eigenvalues --- 0.34110 0.34268 0.34288 0.34320 0.34408 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35201 0.35524 0.38618 Eigenvalues --- 0.39677 0.43894 0.45011 0.46598 0.46962 Eigenvalues --- 0.66139 Eigenvectors required to have negative eigenvalues: R16 R25 D3 D72 D74 1 0.44434 -0.35807 -0.23034 -0.22766 -0.22663 D5 D4 D1 D6 D73 1 -0.22208 -0.21675 -0.21422 -0.20850 -0.20704 RFO step: Lambda0=6.213574284D-04 Lambda=-4.46130949D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03092826 RMS(Int)= 0.00114305 Iteration 2 RMS(Cart)= 0.00115705 RMS(Int)= 0.00023767 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00023766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84772 0.00028 0.00000 -0.00057 -0.00057 2.84715 R2 2.06179 0.00001 0.00000 0.00191 0.00191 2.06370 R3 2.07304 -0.00020 0.00000 -0.00110 -0.00110 2.07195 R4 2.06705 -0.00002 0.00000 -0.00001 -0.00001 2.06704 R5 2.63222 0.00019 0.00000 -0.00069 -0.00069 2.63153 R6 2.70325 -0.00110 0.00000 0.00179 0.00179 2.70505 R7 2.62858 -0.00014 0.00000 0.00127 0.00127 2.62985 R8 2.05495 -0.00001 0.00000 0.00022 0.00022 2.05517 R9 2.63659 0.00003 0.00000 0.00032 0.00032 2.63691 R10 2.04926 -0.00001 0.00000 0.00004 0.00004 2.04930 R11 2.62397 -0.00012 0.00000 0.00018 0.00018 2.62414 R12 2.05431 0.00000 0.00000 0.00036 0.00036 2.05468 R13 2.70305 0.00011 0.00000 0.00190 0.00190 2.70495 R14 2.84200 0.00009 0.00000 0.00020 0.00020 2.84220 R15 2.46207 0.00138 0.00000 -0.00428 -0.00428 2.45779 R16 4.15765 -0.00240 0.00000 0.10961 0.10942 4.26706 R17 4.48642 0.00007 0.00000 0.02185 0.02189 4.50831 R18 4.34319 -0.00135 0.00000 -0.01596 -0.01613 4.32706 R19 2.06679 0.00002 0.00000 0.00037 0.00037 2.06716 R20 2.06765 -0.00011 0.00000 0.00016 0.00016 2.06781 R21 2.06546 0.00001 0.00000 0.00034 0.00034 2.06580 R22 2.80955 0.00083 0.00000 0.00003 0.00006 2.80961 R23 2.80445 0.00101 0.00000 0.00064 0.00064 2.80509 R24 2.02114 0.00023 0.00000 -0.00284 -0.00210 2.01904 R25 5.37070 -0.00043 0.00000 -0.14727 -0.14719 5.22351 R26 2.06272 0.00005 0.00000 0.00185 0.00190 2.06462 R27 2.05561 0.00008 0.00000 0.00009 0.00009 2.05570 R28 2.06182 0.00000 0.00000 0.00008 0.00008 2.06189 R29 2.06224 -0.00004 0.00000 -0.00007 -0.00007 2.06217 R30 2.05570 0.00007 0.00000 0.00008 0.00008 2.05577 R31 2.07382 -0.00039 0.00000 0.00024 0.00024 2.07406 R32 5.12918 0.00014 0.00000 -0.01866 -0.01880 5.11038 A1 1.92224 0.00020 0.00000 0.00333 0.00333 1.92557 A2 1.95743 -0.00018 0.00000 -0.00022 -0.00022 1.95721 A3 1.94000 -0.00003 0.00000 -0.00052 -0.00052 1.93948 A4 1.86265 0.00012 0.00000 -0.00418 -0.00417 1.85847 A5 1.90783 -0.00026 0.00000 -0.00193 -0.00192 1.90590 A6 1.87114 0.00014 0.00000 0.00329 0.00329 1.87443 A7 2.10827 -0.00007 0.00000 0.00155 0.00154 2.10981 A8 2.07961 0.00017 0.00000 -0.00294 -0.00294 2.07667 A9 2.09502 -0.00010 0.00000 0.00128 0.00127 2.09629 A10 2.12130 0.00011 0.00000 0.00041 0.00041 2.12171 A11 2.07642 -0.00012 0.00000 -0.00029 -0.00029 2.07612 A12 2.08545 0.00001 0.00000 -0.00011 -0.00011 2.08534 A13 2.07579 -0.00006 0.00000 -0.00107 -0.00107 2.07472 A14 2.10410 0.00004 0.00000 0.00050 0.00050 2.10460 A15 2.10329 0.00002 0.00000 0.00057 0.00057 2.10386 A16 2.12191 -0.00020 0.00000 0.00077 0.00077 2.12268 A17 2.08527 0.00010 0.00000 -0.00037 -0.00037 2.08490 A18 2.07601 0.00010 0.00000 -0.00040 -0.00040 2.07561 A19 2.09629 0.00003 0.00000 0.00073 0.00073 2.09702 A20 2.11780 -0.00010 0.00000 0.00007 0.00007 2.11788 A21 2.06906 0.00007 0.00000 -0.00081 -0.00081 2.06825 A22 2.05602 0.00021 0.00000 -0.00211 -0.00211 2.05392 A23 2.11717 -0.00042 0.00000 -0.00059 -0.00059 2.11658 A24 2.10983 0.00021 0.00000 0.00269 0.00269 2.11252 A25 2.05124 0.00054 0.00000 0.00614 0.00632 2.05755 A26 2.30518 0.00029 0.00000 0.00317 0.00321 2.30839 A27 2.11663 0.00035 0.00000 0.00044 0.00052 2.11716 A28 0.94609 0.00076 0.00000 -0.01289 -0.01281 0.93328 A29 1.29165 0.00091 0.00000 -0.01123 -0.01164 1.28001 A30 1.95054 -0.00000 0.00000 0.00016 0.00016 1.95070 A31 1.93703 -0.00005 0.00000 0.00003 0.00003 1.93705 A32 1.93779 0.00001 0.00000 0.00038 0.00038 1.93817 A33 1.84956 0.00005 0.00000 -0.00066 -0.00066 1.84890 A34 1.88734 -0.00007 0.00000 -0.00033 -0.00033 1.88701 A35 1.89844 0.00006 0.00000 0.00037 0.00037 1.89881 A36 1.65022 -0.00029 0.00000 -0.01550 -0.01550 1.63472 A37 1.75521 0.00037 0.00000 -0.01159 -0.01164 1.74357 A38 2.67864 0.00062 0.00000 -0.00069 -0.00036 2.67828 A39 2.11620 -0.00027 0.00000 0.00167 0.00084 2.11704 A40 2.07378 0.00015 0.00000 0.00566 0.00396 2.07774 A41 1.66448 -0.00000 0.00000 0.01263 0.01257 1.67705 A42 2.08486 0.00006 0.00000 0.00455 0.00285 2.08771 A43 1.66077 -0.00058 0.00000 0.01449 0.01446 1.67523 A44 1.87276 0.00090 0.00000 0.00227 0.00234 1.87511 A45 1.94336 -0.00040 0.00000 0.00002 -0.00002 1.94335 A46 1.93527 -0.00011 0.00000 0.00010 0.00011 1.93537 A47 1.89893 -0.00002 0.00000 -0.00217 -0.00228 1.89665 A48 1.90902 -0.00038 0.00000 0.00029 0.00034 1.90937 A49 1.90379 0.00001 0.00000 -0.00052 -0.00051 1.90328 A50 1.71449 -0.00128 0.00000 0.02077 0.02066 1.73515 A51 1.92915 -0.00019 0.00000 0.00194 0.00194 1.93109 A52 1.94320 0.00004 0.00000 0.00064 0.00064 1.94384 A53 1.91953 0.00014 0.00000 -0.00476 -0.00476 1.91477 A54 1.89815 -0.00007 0.00000 0.00064 0.00064 1.89878 A55 1.88519 0.00006 0.00000 0.00237 0.00237 1.88756 A56 1.88714 0.00003 0.00000 -0.00077 -0.00078 1.88636 A57 2.73473 -0.00095 0.00000 -0.00552 -0.00475 2.72998 D1 2.63049 -0.00049 0.00000 -0.09726 -0.09726 2.53323 D2 -0.48542 -0.00051 0.00000 -0.09217 -0.09217 -0.57759 D3 -1.58106 -0.00032 0.00000 -0.10043 -0.10043 -1.68149 D4 1.58622 -0.00034 0.00000 -0.09534 -0.09534 1.49087 D5 0.51338 -0.00028 0.00000 -0.09674 -0.09673 0.41664 D6 -2.60253 -0.00030 0.00000 -0.09165 -0.09165 -2.69418 D7 -3.12500 -0.00001 0.00000 0.00557 0.00558 -3.11942 D8 0.01130 0.00001 0.00000 0.00587 0.00588 0.01718 D9 -0.00932 0.00001 0.00000 0.00038 0.00038 -0.00895 D10 3.12699 0.00004 0.00000 0.00068 0.00068 3.12766 D11 3.11944 0.00002 0.00000 -0.00440 -0.00439 3.11505 D12 -0.00310 0.00006 0.00000 -0.00421 -0.00420 -0.00730 D13 0.00334 0.00000 0.00000 0.00065 0.00065 0.00398 D14 -3.11920 0.00004 0.00000 0.00084 0.00084 -3.11837 D15 0.00920 -0.00000 0.00000 -0.00077 -0.00077 0.00843 D16 -3.13724 -0.00000 0.00000 0.00023 0.00023 -3.13700 D17 -3.12708 -0.00003 0.00000 -0.00107 -0.00107 -3.12815 D18 0.00967 -0.00003 0.00000 -0.00007 -0.00007 0.00960 D19 -0.00316 -0.00001 0.00000 0.00009 0.00009 -0.00307 D20 3.13777 -0.00003 0.00000 0.00005 0.00005 3.13782 D21 -3.13991 -0.00001 0.00000 -0.00091 -0.00091 -3.14082 D22 0.00102 -0.00003 0.00000 -0.00095 -0.00095 0.00007 D23 -0.00261 0.00002 0.00000 0.00095 0.00095 -0.00166 D24 3.13098 -0.00001 0.00000 -0.00122 -0.00122 3.12975 D25 3.13964 0.00004 0.00000 0.00099 0.00099 3.14063 D26 -0.00995 0.00001 0.00000 -0.00118 -0.00118 -0.01114 D27 0.00249 -0.00001 0.00000 -0.00130 -0.00130 0.00119 D28 3.12511 -0.00006 0.00000 -0.00152 -0.00152 3.12359 D29 -3.13132 0.00002 0.00000 0.00081 0.00081 -3.13051 D30 -0.00870 -0.00003 0.00000 0.00059 0.00059 -0.00811 D31 2.07537 -0.00018 0.00000 -0.01759 -0.01759 2.05778 D32 -2.14729 -0.00015 0.00000 -0.01829 -0.01830 -2.16558 D33 -0.03351 -0.00010 0.00000 -0.01755 -0.01755 -0.05106 D34 -1.07411 -0.00021 0.00000 -0.01973 -0.01973 -1.09383 D35 0.98642 -0.00018 0.00000 -0.02043 -0.02043 0.96599 D36 3.10020 -0.00013 0.00000 -0.01969 -0.01969 3.08051 D37 -1.67041 -0.00038 0.00000 0.00100 0.00068 -1.66973 D38 -0.53087 0.00110 0.00000 -0.01135 -0.01145 -0.54232 D39 -2.21596 -0.00084 0.00000 0.00308 0.00350 -2.21246 D40 1.49082 -0.00034 0.00000 0.00125 0.00093 1.49175 D41 2.63036 0.00114 0.00000 -0.01110 -0.01120 2.61916 D42 0.94527 -0.00080 0.00000 0.00333 0.00375 0.94902 D43 2.37443 0.00004 0.00000 0.00328 0.00310 2.37753 D44 0.22816 0.00031 0.00000 0.00829 0.00863 0.23679 D45 -1.95938 -0.00006 0.00000 -0.00086 -0.00086 -1.96024 D46 0.21425 -0.00015 0.00000 0.00439 0.00428 0.21853 D47 -1.93202 0.00012 0.00000 0.00940 0.00980 -1.92221 D48 2.16363 -0.00025 0.00000 0.00026 0.00031 2.16394 D49 -1.98372 -0.00106 0.00000 -0.00369 -0.00386 -1.98757 D50 -0.29599 0.00018 0.00000 -0.00717 -0.00707 -0.30306 D51 0.07500 0.00025 0.00000 -0.01237 -0.01280 0.06220 D52 1.71438 0.00053 0.00000 0.01941 0.01936 1.73374 D53 -0.55291 -0.00036 0.00000 0.02181 0.02188 -0.53102 D54 -0.40376 -0.00005 0.00000 -0.00665 -0.00637 -0.41013 D55 1.67243 0.00025 0.00000 -0.00787 -0.00770 1.66473 D56 -2.48757 -0.00008 0.00000 -0.00845 -0.00829 -2.49586 D57 1.43366 0.00015 0.00000 -0.03018 -0.03008 1.40358 D58 -2.77335 0.00045 0.00000 -0.03140 -0.03141 -2.80476 D59 -0.65016 0.00011 0.00000 -0.03198 -0.03200 -0.68216 D60 -1.84715 -0.00031 0.00000 0.06877 0.06894 -1.77821 D61 0.22903 -0.00001 0.00000 0.06755 0.06761 0.29664 D62 2.35222 -0.00035 0.00000 0.06697 0.06702 2.41924 D63 -3.11543 -0.00060 0.00000 -0.00471 -0.00474 -3.12017 D64 -1.03925 -0.00030 0.00000 -0.00594 -0.00606 -1.04532 D65 1.08394 -0.00063 0.00000 -0.00651 -0.00665 1.07728 D66 2.40097 -0.00018 0.00000 0.00707 0.00689 2.40786 D67 -1.77051 -0.00037 0.00000 0.00963 0.00944 -1.76106 D68 0.32090 -0.00022 0.00000 0.00594 0.00576 0.32666 D69 0.62106 0.00001 0.00000 0.03298 0.03300 0.65406 D70 2.73276 -0.00019 0.00000 0.03554 0.03556 2.76832 D71 -1.45902 -0.00003 0.00000 0.03185 0.03187 -1.42715 D72 -2.38045 0.00047 0.00000 -0.06667 -0.06666 -2.44711 D73 -0.26875 0.00027 0.00000 -0.06412 -0.06410 -0.33286 D74 1.82266 0.00042 0.00000 -0.06781 -0.06779 1.75487 D75 -1.11510 0.00043 0.00000 0.00856 0.00871 -1.10639 D76 0.99660 0.00024 0.00000 0.01112 0.01127 1.00787 D77 3.08801 0.00039 0.00000 0.00743 0.00758 3.09559 D78 3.08604 -0.00006 0.00000 -0.00432 -0.00442 3.08162 D79 0.37548 -0.00025 0.00000 0.01628 0.01623 0.39170 D80 -1.72910 -0.00028 0.00000 0.01616 0.01617 -1.71293 D81 2.47604 -0.00007 0.00000 0.01790 0.01794 2.49398 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.180065 0.001800 NO RMS Displacement 0.030955 0.001200 NO Predicted change in Energy= 1.193738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008973 0.009845 -0.015509 2 6 0 -0.003143 0.021428 1.491083 3 6 0 1.194714 0.025407 2.201227 4 6 0 1.216774 0.009799 3.592621 5 6 0 0.005881 -0.020576 4.285393 6 6 0 -1.213195 -0.031846 3.620533 7 6 0 -1.252064 -0.010173 2.189828 8 8 0 -2.383536 -0.040330 1.549174 9 6 0 -2.514456 -0.079814 4.373209 10 1 0 -3.123891 0.809266 4.186846 11 1 0 -3.121120 -0.932369 4.053103 12 1 0 -2.342560 -0.154491 5.450198 13 1 0 0.012117 -0.036547 5.372546 14 1 0 2.158880 0.017458 4.129647 15 1 0 2.132829 0.036365 1.651154 16 1 0 -0.851484 -0.577259 -0.387109 17 1 0 -0.121508 1.016149 -0.436036 18 1 0 0.922025 -0.407278 -0.410118 19 6 0 -3.451043 1.918209 1.198074 20 6 0 -3.781960 1.594073 -0.214708 21 1 0 -3.058239 0.851220 -0.558304 22 1 0 -4.781118 1.172569 -0.300671 23 1 0 -3.715158 2.483099 -0.843741 24 6 0 -2.360992 2.867238 1.536521 25 1 0 -2.333354 3.691911 0.822388 26 1 0 -2.486429 3.274486 2.537458 27 1 0 -1.394116 2.349271 1.498222 28 1 0 -4.035884 1.485104 1.980329 29 35 0 -5.521467 3.709179 1.580635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506648 0.000000 3 C 2.522503 1.392545 0.000000 4 C 3.810651 2.429978 1.391656 0.000000 5 C 4.301036 2.794641 2.399831 1.395392 0.000000 6 C 3.830496 2.449821 2.795664 2.430487 1.388637 7 C 2.531637 1.431448 2.447063 2.839610 2.444162 8 O 2.844170 2.381903 3.637770 4.140099 3.632713 9 C 5.054338 3.824081 4.299596 3.813060 2.522562 10 H 5.291652 4.198439 4.817413 4.453496 3.239417 11 H 5.208342 4.146739 4.793037 4.462852 3.265495 12 H 5.945300 4.602001 4.806297 4.018264 2.624858 13 H 5.388297 3.881926 3.385209 2.149763 1.087288 14 H 4.677816 3.411213 2.156034 1.084444 2.158959 15 H 2.713998 2.142014 1.087547 2.146894 3.386202 16 H 1.092064 2.146093 3.354045 4.523337 4.783017 17 H 1.096428 2.171927 3.109528 4.362776 4.835589 18 H 1.093830 2.157381 2.660958 4.035189 4.799655 19 C 4.118554 3.946093 5.115865 5.582509 5.024018 20 C 4.096937 4.434230 5.750195 6.480203 6.099652 21 H 3.209449 3.771227 5.136593 6.017799 5.797436 22 H 4.920022 5.231114 6.579213 7.244616 6.735796 23 H 4.531971 5.028944 6.278449 7.079722 6.813409 24 C 4.013164 3.695964 4.600095 5.019254 4.636578 25 H 4.434233 4.398804 5.271784 5.816832 5.589900 26 H 4.828386 4.224216 4.921421 5.048293 4.486014 27 H 3.111739 2.711772 3.549169 4.083673 3.917204 28 H 4.730304 4.317952 5.434949 5.689150 4.890426 29 Br 6.827909 6.637728 7.685207 7.945904 7.195719 6 7 8 9 10 6 C 0.000000 7 C 1.431397 0.000000 8 O 2.379138 1.300607 0.000000 9 C 1.504028 2.523022 2.827344 0.000000 10 H 2.163085 2.857149 2.868318 1.093894 0.000000 11 H 2.153656 2.795641 2.758518 1.094239 1.746764 12 H 2.153644 3.440934 3.902910 1.093175 1.770696 13 H 2.137981 3.424697 4.511912 2.717374 3.457721 14 H 3.410647 3.924053 5.224531 4.680689 5.342087 15 H 3.883167 3.427803 4.518167 5.387053 5.887292 16 H 4.060728 2.668830 2.526790 5.066908 5.292197 17 H 4.329645 3.037540 3.189667 5.482351 5.516171 18 H 4.576709 3.412341 3.860079 5.898886 6.243516 19 C 3.831317 3.088324 2.258033 3.866623 3.204613 20 C 4.894001 3.841325 2.781752 5.045538 4.519144 21 H 4.652599 3.399485 2.385697 5.048004 4.745790 22 H 5.436592 4.478358 3.262123 5.343349 4.797521 23 H 5.702149 4.635275 3.723835 5.935215 5.334615 24 C 3.750364 3.152146 2.907682 4.093343 3.441146 25 H 4.790692 4.092005 3.802677 5.183342 4.500463 26 H 3.704863 3.526116 3.460534 3.823885 3.033834 27 H 3.194785 2.462818 2.586840 3.926979 3.548582 28 H 3.599858 3.166923 2.289781 3.238763 2.481372 29 Br 6.059510 5.694954 4.889419 5.585432 4.577139 11 12 13 14 15 11 H 0.000000 12 H 1.778518 0.000000 13 H 3.515765 2.358908 0.000000 14 H 5.365298 4.694292 2.481190 0.000000 15 H 5.857625 5.873523 4.283864 2.478702 0.000000 16 H 4.999283 6.039553 5.849086 5.460500 3.665675 17 H 5.739926 6.399314 5.904714 5.200289 3.224650 18 H 6.045087 6.713027 5.865542 4.724370 2.431401 19 C 4.047942 4.858537 5.765481 6.608949 5.909843 20 C 5.003382 6.100862 6.947760 7.526800 6.394734 21 H 4.944716 6.133984 6.737226 7.063312 5.700253 22 H 5.112896 6.385934 7.524790 8.314178 7.273461 23 H 5.999782 6.960932 7.673553 8.081973 6.812485 24 C 4.620388 4.944497 5.364578 5.939257 5.312381 25 H 5.695792 6.017600 6.332974 6.679799 5.830664 26 H 4.516374 4.501404 5.024281 5.892554 5.710385 27 H 4.503234 4.773519 4.762353 4.998552 4.220457 28 H 3.313210 4.194712 5.496260 6.719275 6.345094 29 Br 5.780893 6.325102 7.683073 8.894604 8.490158 16 17 18 19 20 16 H 0.000000 17 H 1.753342 0.000000 18 H 1.781785 1.765156 0.000000 19 C 3.936734 3.817045 5.207484 0.000000 20 C 3.651314 3.712397 5.115767 1.486783 0.000000 21 H 2.634317 2.943899 4.177114 2.092277 1.092548 22 H 4.302487 4.664199 5.918930 2.138063 1.087828 23 H 4.216032 3.902882 5.481402 2.134916 1.091106 24 C 4.224159 3.511808 5.028922 1.484390 2.589770 25 H 4.678101 3.692641 5.377723 2.129880 2.752264 26 H 5.105103 4.419797 5.819033 2.136333 3.475141 27 H 3.523280 2.671722 4.074902 2.122935 3.034181 28 H 4.471969 4.623968 5.820327 1.068430 2.212361 29 Br 6.637342 6.362306 7.901070 2.764160 3.274571 21 22 23 24 25 21 H 0.000000 22 H 1.771426 0.000000 23 H 1.782146 1.774453 0.000000 24 C 2.989779 3.479107 2.765317 0.000000 25 H 3.240570 3.687803 2.479233 1.091254 0.000000 26 H 3.972773 4.211725 3.683554 1.087869 1.771761 27 H 3.040191 4.011536 3.299990 1.097545 1.772456 28 H 2.793252 2.419920 3.012347 2.216422 3.018184 29 Br 4.337106 3.243736 3.262457 3.270996 3.277088 26 27 28 29 26 H 0.000000 27 H 1.768949 0.000000 28 H 2.431685 2.821020 0.000000 29 Br 3.211841 4.346397 2.704297 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429440 2.480517 0.135681 2 6 0 -2.725051 1.014878 -0.050078 3 6 0 -3.843570 0.596476 -0.766345 4 6 0 -4.144417 -0.753032 -0.924542 5 6 0 -3.306105 -1.703249 -0.340212 6 6 0 -2.183077 -1.333699 0.388180 7 6 0 -1.857447 0.050192 0.554642 8 8 0 -0.821096 0.416330 1.249981 9 6 0 -1.292087 -2.362662 1.028080 10 1 0 -0.276878 -2.329000 0.622097 11 1 0 -1.192160 -2.180786 2.102461 12 1 0 -1.685461 -3.371315 0.876728 13 1 0 -3.534201 -2.760144 -0.454841 14 1 0 -5.017441 -1.061218 -1.489226 15 1 0 -4.497182 1.345770 -1.206921 16 1 0 -1.983105 2.656121 1.116778 17 1 0 -1.711619 2.854264 -0.604048 18 1 0 -3.338777 3.081095 0.041460 19 6 0 1.178435 0.495304 0.203867 20 6 0 1.553099 1.798620 0.813388 21 1 0 0.627702 2.305531 1.096837 22 1 0 2.160669 1.658763 1.704830 23 1 0 2.101965 2.417423 0.101811 24 6 0 0.731198 0.404795 -1.208649 25 1 0 1.294197 1.098167 -1.835629 26 1 0 0.856171 -0.602393 -1.600330 27 1 0 -0.332163 0.667646 -1.277769 28 1 0 1.269361 -0.395312 0.787030 29 35 0 3.763956 -0.366974 -0.256720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0818343 0.2322751 0.2097203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1038.7554549551 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.10D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003017 0.000199 0.002394 Ang= -0.44 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) = -3078.38520134 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.000214600 0.000196350 -0.000298734 2 6 -0.000474789 -0.000335300 0.000343409 3 6 -0.000114824 -0.000409685 0.000218072 4 6 0.000170657 0.000136296 -0.000100710 5 6 -0.000258565 0.000292422 0.000068107 6 6 0.000425801 0.000035071 0.000258525 7 6 0.000365997 -0.001665838 -0.000395094 8 8 -0.000467524 0.004564787 -0.000895661 9 6 -0.000126553 -0.000337484 -0.000067528 10 1 0.000019043 0.000210327 0.000181148 11 1 0.000073723 0.000155720 -0.000116299 12 1 -0.000005956 -0.000004536 -0.000000186 13 1 0.000016327 -0.000087568 0.000011944 14 1 -0.000011584 -0.000026695 0.000000705 15 1 -0.000016602 -0.000010622 -0.000027830 16 1 0.000330378 -0.000313257 0.000107163 17 1 -0.000251979 0.000062131 -0.000072528 18 1 0.000069124 0.000298976 0.000028257 19 6 -0.002532229 0.000261014 0.001644055 20 6 0.000767249 -0.001085825 0.000103727 21 1 0.000492381 -0.000455337 -0.001178690 22 1 -0.000155485 0.000125103 0.000079510 23 1 -0.000097344 0.000023122 -0.000016653 24 6 0.001064252 0.000068609 -0.000088400 25 1 -0.000180676 0.000032038 0.000094847 26 1 0.000008858 0.000003013 0.000061758 27 1 -0.000307836 0.000085695 -0.000169492 28 1 0.000086418 -0.001354005 0.001073041 29 35 0.001326339 -0.000464520 -0.000846464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564787 RMS 0.000733129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341637 RMS 0.000299278 Search for a saddle point. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00521 0.00409 0.00783 0.00912 0.01036 Eigenvalues --- 0.01357 0.01444 0.01472 0.01735 0.02037 Eigenvalues --- 0.02068 0.02161 0.02169 0.02176 0.02183 Eigenvalues --- 0.02274 0.02654 0.02692 0.02986 0.03894 Eigenvalues --- 0.04530 0.04831 0.05039 0.05312 0.06767 Eigenvalues --- 0.07062 0.07090 0.07119 0.07133 0.07610 Eigenvalues --- 0.08339 0.09474 0.10952 0.11382 0.12304 Eigenvalues --- 0.15978 0.15989 0.15991 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.17490 0.22076 0.23438 Eigenvalues --- 0.24828 0.24957 0.24992 0.24997 0.30059 Eigenvalues --- 0.31086 0.31649 0.31822 0.32172 0.33975 Eigenvalues --- 0.34094 0.34266 0.34287 0.34319 0.34408 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35201 0.35524 0.38616 Eigenvalues --- 0.39655 0.43889 0.45011 0.46597 0.46961 Eigenvalues --- 0.66139 Eigenvectors required to have negative eigenvalues: R25 R16 D3 D4 D74 1 -0.41673 0.39830 -0.22917 -0.22468 -0.22263 D72 D5 D6 D1 D2 1 -0.22256 -0.22068 -0.21619 -0.21593 -0.21144 RFO step: Lambda0=4.811744448D-05 Lambda=-8.12435797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04002739 RMS(Int)= 0.00143022 Iteration 2 RMS(Cart)= 0.00165276 RMS(Int)= 0.00021522 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00021521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84715 0.00024 0.00000 0.00288 0.00288 2.85003 R2 2.06370 -0.00012 0.00000 -0.00093 -0.00093 2.06277 R3 2.07195 0.00011 0.00000 0.00019 0.00019 2.07214 R4 2.06704 -0.00007 0.00000 -0.00036 -0.00036 2.06668 R5 2.63153 0.00005 0.00000 0.00014 0.00014 2.63167 R6 2.70505 -0.00062 0.00000 -0.00508 -0.00507 2.69997 R7 2.62985 -0.00006 0.00000 -0.00049 -0.00049 2.62936 R8 2.05517 -0.00000 0.00000 0.00013 0.00013 2.05530 R9 2.63691 0.00007 0.00000 0.00063 0.00063 2.63753 R10 2.04930 -0.00001 0.00000 -0.00011 -0.00011 2.04919 R11 2.62414 -0.00015 0.00000 -0.00139 -0.00140 2.62275 R12 2.05468 0.00001 0.00000 0.00026 0.00026 2.05494 R13 2.70495 0.00029 0.00000 0.00311 0.00311 2.70806 R14 2.84220 0.00003 0.00000 0.00069 0.00069 2.84289 R15 2.45779 0.00002 0.00000 0.00077 0.00077 2.45856 R16 4.26706 -0.00102 0.00000 -0.12164 -0.12155 4.14551 R17 4.50831 -0.00006 0.00000 -0.06083 -0.06037 4.44794 R18 4.32706 -0.00053 0.00000 -0.09812 -0.09786 4.22919 R19 2.06716 0.00013 0.00000 0.00110 0.00110 2.06826 R20 2.06781 -0.00013 0.00000 -0.00121 -0.00121 2.06660 R21 2.06580 -0.00000 0.00000 0.00005 0.00005 2.06585 R22 2.80961 0.00048 0.00000 0.01008 0.00949 2.81910 R23 2.80509 0.00053 0.00000 0.00808 0.00808 2.81317 R24 2.01904 0.00050 0.00000 -0.00053 -0.00103 2.01801 R25 5.22351 -0.00134 0.00000 -0.07319 -0.07319 5.15032 R26 2.06462 0.00003 0.00000 -0.00160 -0.00201 2.06261 R27 2.05570 0.00009 0.00000 0.00105 0.00105 2.05674 R28 2.06189 0.00002 0.00000 0.00006 0.00006 2.06195 R29 2.06217 -0.00004 0.00000 -0.00043 -0.00043 2.06174 R30 2.05577 0.00006 0.00000 0.00081 0.00081 2.05659 R31 2.07406 -0.00031 0.00000 -0.00356 -0.00356 2.07050 R32 5.11038 0.00001 0.00000 -0.03462 -0.03462 5.07576 A1 1.92557 -0.00010 0.00000 -0.00106 -0.00106 1.92451 A2 1.95721 0.00010 0.00000 0.00032 0.00032 1.95753 A3 1.93948 -0.00004 0.00000 -0.00094 -0.00094 1.93854 A4 1.85847 0.00009 0.00000 0.00519 0.00519 1.86366 A5 1.90590 -0.00001 0.00000 -0.00326 -0.00326 1.90264 A6 1.87443 -0.00003 0.00000 -0.00010 -0.00010 1.87433 A7 2.10981 0.00009 0.00000 0.00092 0.00089 2.11071 A8 2.07667 -0.00009 0.00000 -0.00020 -0.00022 2.07645 A9 2.09629 -0.00000 0.00000 -0.00041 -0.00042 2.09587 A10 2.12171 0.00013 0.00000 0.00210 0.00211 2.12382 A11 2.07612 -0.00010 0.00000 -0.00192 -0.00193 2.07420 A12 2.08534 -0.00003 0.00000 -0.00017 -0.00017 2.08517 A13 2.07472 -0.00009 0.00000 -0.00114 -0.00114 2.07358 A14 2.10460 0.00005 0.00000 0.00081 0.00081 2.10540 A15 2.10386 0.00004 0.00000 0.00032 0.00032 2.10419 A16 2.12268 -0.00012 0.00000 -0.00148 -0.00148 2.12120 A17 2.08490 0.00004 0.00000 0.00045 0.00045 2.08534 A18 2.07561 0.00008 0.00000 0.00103 0.00103 2.07663 A19 2.09702 0.00010 0.00000 0.00169 0.00169 2.09870 A20 2.11788 -0.00001 0.00000 0.00013 0.00013 2.11800 A21 2.06825 -0.00008 0.00000 -0.00181 -0.00181 2.06644 A22 2.05392 -0.00002 0.00000 -0.00077 -0.00076 2.05316 A23 2.11658 -0.00032 0.00000 -0.00277 -0.00277 2.11381 A24 2.11252 0.00034 0.00000 0.00357 0.00356 2.11608 A25 2.05755 0.00058 0.00000 0.03218 0.03163 2.08918 A26 2.30839 0.00025 0.00000 0.01129 0.00957 2.31796 A27 2.11716 0.00041 0.00000 0.02794 0.02703 2.14419 A28 0.93328 0.00043 0.00000 0.02643 0.02654 0.95982 A29 1.28001 0.00059 0.00000 0.03355 0.03365 1.31366 A30 1.95070 0.00003 0.00000 0.00017 0.00017 1.95087 A31 1.93705 -0.00009 0.00000 -0.00197 -0.00197 1.93508 A32 1.93817 0.00001 0.00000 0.00030 0.00030 1.93847 A33 1.84890 0.00007 0.00000 0.00148 0.00148 1.85038 A34 1.88701 -0.00009 0.00000 -0.00327 -0.00327 1.88374 A35 1.89881 0.00009 0.00000 0.00339 0.00339 1.90220 A36 1.63472 -0.00026 0.00000 -0.00463 -0.00455 1.63017 A37 1.74357 -0.00004 0.00000 0.00397 0.00380 1.74738 A38 2.67828 0.00071 0.00000 0.02109 0.02111 2.69939 A39 2.11704 -0.00023 0.00000 -0.00822 -0.00812 2.10892 A40 2.07774 0.00022 0.00000 0.00251 0.00239 2.08013 A41 1.67705 -0.00002 0.00000 -0.00830 -0.00830 1.66875 A42 2.08771 0.00002 0.00000 0.00559 0.00561 2.09332 A43 1.67523 -0.00027 0.00000 -0.00882 -0.00900 1.66622 A44 1.87511 0.00057 0.00000 0.01198 0.01152 1.88663 A45 1.94335 -0.00033 0.00000 -0.00542 -0.00536 1.93799 A46 1.93537 -0.00002 0.00000 -0.00460 -0.00457 1.93080 A47 1.89665 0.00004 0.00000 0.00452 0.00460 1.90125 A48 1.90937 -0.00030 0.00000 0.00294 0.00319 1.91256 A49 1.90328 0.00004 0.00000 -0.00878 -0.00889 1.89438 A50 1.73515 -0.00064 0.00000 -0.02896 -0.02873 1.70642 A51 1.93109 -0.00011 0.00000 -0.00536 -0.00537 1.92571 A52 1.94384 0.00005 0.00000 -0.00052 -0.00054 1.94330 A53 1.91477 -0.00013 0.00000 0.00243 0.00243 1.91721 A54 1.89878 0.00000 0.00000 -0.00621 -0.00624 1.89254 A55 1.88756 0.00011 0.00000 0.00461 0.00462 1.89218 A56 1.88636 0.00009 0.00000 0.00540 0.00540 1.89176 A57 2.72998 -0.00108 0.00000 -0.03852 -0.03855 2.69143 D1 2.53323 -0.00035 0.00000 0.02969 0.02969 2.56292 D2 -0.57759 -0.00044 0.00000 0.01792 0.01792 -0.55967 D3 -1.68149 -0.00024 0.00000 0.03570 0.03571 -1.64578 D4 1.49087 -0.00033 0.00000 0.02394 0.02394 1.51481 D5 0.41664 -0.00024 0.00000 0.03515 0.03515 0.45179 D6 -2.69418 -0.00033 0.00000 0.02338 0.02338 -2.67080 D7 -3.11942 -0.00010 0.00000 -0.01085 -0.01085 -3.13027 D8 0.01718 -0.00008 0.00000 -0.00800 -0.00801 0.00918 D9 -0.00895 -0.00002 0.00000 0.00105 0.00105 -0.00789 D10 3.12766 0.00001 0.00000 0.00390 0.00390 3.13156 D11 3.11505 0.00010 0.00000 0.01061 0.01061 3.12566 D12 -0.00730 0.00003 0.00000 0.00889 0.00889 0.00158 D13 0.00398 0.00001 0.00000 -0.00108 -0.00108 0.00290 D14 -3.11837 -0.00006 0.00000 -0.00281 -0.00280 -3.12117 D15 0.00843 0.00002 0.00000 0.00044 0.00044 0.00887 D16 -3.13700 -0.00001 0.00000 -0.00084 -0.00084 -3.13784 D17 -3.12815 -0.00001 0.00000 -0.00241 -0.00242 -3.13057 D18 0.00960 -0.00004 0.00000 -0.00369 -0.00369 0.00590 D19 -0.00307 -0.00001 0.00000 -0.00193 -0.00193 -0.00500 D20 3.13782 -0.00005 0.00000 -0.00494 -0.00493 3.13289 D21 -3.14082 0.00002 0.00000 -0.00065 -0.00065 -3.14147 D22 0.00007 -0.00002 0.00000 -0.00366 -0.00366 -0.00359 D23 -0.00166 0.00000 0.00000 0.00190 0.00190 0.00024 D24 3.12975 0.00001 0.00000 0.00213 0.00214 3.13189 D25 3.14063 0.00004 0.00000 0.00489 0.00489 -3.13766 D26 -0.01114 0.00005 0.00000 0.00512 0.00513 -0.00601 D27 0.00119 -0.00000 0.00000 -0.00037 -0.00037 0.00082 D28 3.12359 0.00006 0.00000 0.00128 0.00128 3.12487 D29 -3.13051 -0.00001 0.00000 -0.00061 -0.00061 -3.13111 D30 -0.00811 0.00006 0.00000 0.00104 0.00104 -0.00706 D31 2.05778 -0.00017 0.00000 -0.09143 -0.09143 1.96634 D32 -2.16558 -0.00013 0.00000 -0.09075 -0.09075 -2.25634 D33 -0.05106 -0.00008 0.00000 -0.08758 -0.08758 -0.13865 D34 -1.09383 -0.00017 0.00000 -0.09118 -0.09118 -1.18502 D35 0.96599 -0.00013 0.00000 -0.09050 -0.09050 0.87549 D36 3.08051 -0.00007 0.00000 -0.08733 -0.08733 2.99318 D37 -1.66973 -0.00016 0.00000 -0.01082 -0.01074 -1.68047 D38 -0.54232 0.00090 0.00000 0.05115 0.05165 -0.49068 D39 -2.21246 -0.00058 0.00000 -0.03506 -0.03563 -2.24809 D40 1.49175 -0.00023 0.00000 -0.01255 -0.01247 1.47928 D41 2.61916 0.00083 0.00000 0.04942 0.04991 2.66907 D42 0.94902 -0.00065 0.00000 -0.03679 -0.03736 0.91166 D43 2.37753 -0.00008 0.00000 -0.00452 -0.00419 2.37334 D44 0.23679 0.00023 0.00000 0.00437 0.00462 0.24141 D45 -1.96024 -0.00009 0.00000 -0.01644 -0.01645 -1.97669 D46 0.21853 -0.00014 0.00000 -0.00513 -0.00511 0.21342 D47 -1.92221 0.00017 0.00000 0.00376 0.00371 -1.91851 D48 2.16394 -0.00015 0.00000 -0.01705 -0.01736 2.14658 D49 -1.98757 -0.00089 0.00000 -0.05556 -0.05590 -2.04348 D50 -0.30306 0.00018 0.00000 0.00726 0.00710 -0.29596 D51 0.06220 0.00022 0.00000 0.01304 0.01317 0.07537 D52 1.73374 0.00035 0.00000 0.02248 0.02291 1.75665 D53 -0.53102 -0.00032 0.00000 -0.01225 -0.01280 -0.54382 D54 -0.41013 0.00007 0.00000 0.00542 0.00560 -0.40453 D55 1.66473 0.00029 0.00000 0.01523 0.01526 1.67999 D56 -2.49586 0.00010 0.00000 -0.00289 -0.00275 -2.49862 D57 1.40358 -0.00018 0.00000 0.00539 0.00548 1.40906 D58 -2.80476 0.00003 0.00000 0.01521 0.01515 -2.78961 D59 -0.68216 -0.00016 0.00000 -0.00291 -0.00287 -0.68503 D60 -1.77821 0.00008 0.00000 0.00208 0.00222 -1.77599 D61 0.29664 0.00029 0.00000 0.01190 0.01188 0.30853 D62 2.41924 0.00011 0.00000 -0.00622 -0.00613 2.41311 D63 -3.12017 -0.00058 0.00000 -0.01227 -0.01217 -3.13234 D64 -1.04532 -0.00036 0.00000 -0.00245 -0.00251 -1.04783 D65 1.07728 -0.00055 0.00000 -0.02057 -0.02052 1.05676 D66 2.40786 -0.00023 0.00000 0.03538 0.03542 2.44328 D67 -1.76106 -0.00027 0.00000 0.02347 0.02352 -1.73755 D68 0.32666 -0.00021 0.00000 0.03147 0.03152 0.35817 D69 0.65406 0.00017 0.00000 0.04076 0.04079 0.69485 D70 2.76832 0.00013 0.00000 0.02885 0.02889 2.79721 D71 -1.42715 0.00019 0.00000 0.03685 0.03689 -1.39026 D72 -2.44711 -0.00010 0.00000 0.04416 0.04416 -2.40296 D73 -0.33286 -0.00014 0.00000 0.03225 0.03226 -0.30060 D74 1.75487 -0.00009 0.00000 0.04025 0.04026 1.79512 D75 -1.10639 0.00043 0.00000 0.05813 0.05804 -1.04835 D76 1.00787 0.00039 0.00000 0.04622 0.04614 1.05401 D77 3.09559 0.00044 0.00000 0.05422 0.05414 -3.13345 D78 3.08162 -0.00003 0.00000 -0.00418 -0.00394 3.07768 D79 0.39170 -0.00020 0.00000 -0.01321 -0.01315 0.37855 D80 -1.71293 -0.00016 0.00000 -0.01620 -0.01610 -1.72903 D81 2.49398 -0.00006 0.00000 -0.00996 -0.00992 2.48406 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.192400 0.001800 NO RMS Displacement 0.039815 0.001200 NO Predicted change in Energy=-4.314130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018003 0.036549 -0.016452 2 6 0 -0.007832 0.026399 1.491651 3 6 0 1.191422 0.008195 2.199361 4 6 0 1.218940 -0.014775 3.590298 5 6 0 0.009496 -0.030400 4.286748 6 6 0 -1.209949 -0.017612 3.624137 7 6 0 -1.253063 0.011998 2.192048 8 8 0 -2.385030 0.005810 1.550762 9 6 0 -2.511112 -0.046999 4.378659 10 1 0 -3.064020 0.891425 4.271301 11 1 0 -3.168433 -0.830555 3.991457 12 1 0 -2.343106 -0.218525 5.445165 13 1 0 0.018225 -0.056637 5.373824 14 1 0 2.162762 -0.025224 4.124134 15 1 0 2.127509 0.010091 1.645603 16 1 0 -0.884060 -0.511288 -0.392418 17 1 0 -0.085471 1.052791 -0.422748 18 1 0 0.892383 -0.416592 -0.418831 19 6 0 -3.449682 1.892737 1.206690 20 6 0 -3.762880 1.559983 -0.213402 21 1 0 -3.033005 0.825406 -0.558392 22 1 0 -4.761009 1.135660 -0.304301 23 1 0 -3.707033 2.452476 -0.838639 24 6 0 -2.373835 2.865116 1.543075 25 1 0 -2.388853 3.703613 0.845195 26 1 0 -2.493612 3.254968 2.552066 27 1 0 -1.395779 2.375936 1.475358 28 1 0 -4.034544 1.454552 1.985348 29 35 0 -5.502894 3.656297 1.526293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508172 0.000000 3 C 2.524548 1.392622 0.000000 4 C 3.813308 2.431252 1.391399 0.000000 5 C 4.303809 2.795727 2.399087 1.395723 0.000000 6 C 3.831131 2.448371 2.792353 2.429126 1.387898 7 C 2.530504 1.428763 2.444499 2.840180 2.446144 8 O 2.839000 2.378022 3.634790 4.141103 3.636026 9 C 5.053669 3.821860 4.296643 3.812590 2.522338 10 H 5.328590 4.220784 4.814750 4.430431 3.208816 11 H 5.171113 4.119805 4.787843 4.480566 3.290391 12 H 5.941417 4.598235 4.804116 4.021221 2.629079 13 H 5.391204 3.883148 3.384939 2.150450 1.087428 14 H 4.680172 3.412346 2.156239 1.084384 2.159404 15 H 2.714101 2.140945 1.087617 2.146615 3.385744 16 H 1.091572 2.146299 3.360775 4.531132 4.787931 17 H 1.096529 2.173576 3.097917 4.352669 4.833391 18 H 1.093639 2.157908 2.669232 4.042427 4.803239 19 C 4.088757 3.925654 5.106539 5.578192 5.015089 20 C 4.047684 4.399940 5.724909 6.462704 6.083707 21 H 3.163263 3.740690 5.110658 5.999715 5.784859 22 H 4.877193 5.200827 6.555223 7.228499 6.722733 23 H 4.485715 5.000020 6.260896 7.068807 6.800504 24 C 3.997858 3.695800 4.615601 5.039140 4.646721 25 H 4.450924 4.428213 5.320550 5.863291 5.615978 26 H 4.804597 4.210373 4.923963 5.054917 4.479767 27 H 3.097821 2.728917 3.581059 4.126164 3.958429 28 H 4.706436 4.300903 5.426644 5.686289 4.884238 29 Br 6.750309 6.585824 7.653466 7.932210 7.183195 6 7 8 9 10 6 C 0.000000 7 C 1.433044 0.000000 8 O 2.383328 1.301013 0.000000 9 C 1.504391 2.523378 2.831199 0.000000 10 H 2.163967 2.894176 2.940523 1.094474 0.000000 11 H 2.152083 2.759784 2.696334 1.093598 1.747693 12 H 2.154195 3.438620 3.901085 1.093198 1.769085 13 H 2.138068 3.427037 4.516120 2.718086 3.408022 14 H 3.409579 3.924564 5.225478 4.680850 5.308593 15 H 3.879947 3.424452 4.513537 5.384204 5.884132 16 H 4.059881 2.662603 2.509233 5.062216 5.335739 17 H 4.334454 3.046912 3.206069 5.490608 5.561644 18 H 4.574339 3.406364 3.846967 5.893749 6.273864 19 C 3.809185 3.055036 2.193710 3.834693 3.247029 20 C 4.871650 3.805474 2.725105 5.023578 4.587803 21 H 4.639802 3.375610 2.353750 5.040628 4.830244 22 H 5.419658 4.449726 3.219176 5.328305 4.886262 23 H 5.679185 4.600323 3.666484 5.907436 5.381620 24 C 3.741066 3.133302 2.859339 4.066915 3.437300 25 H 4.791644 4.090483 3.764517 5.154358 4.483576 26 H 3.675174 3.490763 3.401680 3.773557 2.977830 27 H 3.221933 2.474311 2.569396 3.942554 3.578282 28 H 3.582071 3.140115 2.237993 3.209896 2.546490 29 Br 6.027266 5.637837 4.800805 5.549878 4.596487 11 12 13 14 15 11 H 0.000000 12 H 1.780172 0.000000 13 H 3.558746 2.367948 0.000000 14 H 5.393310 4.699504 2.482288 0.000000 15 H 5.852923 5.871570 4.284060 2.479034 0.000000 16 H 4.953650 6.024276 5.854090 5.469791 3.673542 17 H 5.704107 6.414480 5.902697 5.185634 3.203525 18 H 6.009345 6.700303 5.869291 4.733451 2.443252 19 C 3.905169 4.862777 5.761201 6.609809 5.902716 20 C 4.873282 6.099035 6.937385 7.512678 6.368260 21 H 4.843724 6.132573 6.728981 7.045964 5.670382 22 H 4.985563 6.382510 7.516898 8.300439 7.247117 23 H 5.864999 6.962811 7.666022 8.076052 6.795482 24 C 4.503770 4.973539 5.378962 5.966292 5.331395 25 H 5.573633 6.045244 6.359401 6.735938 5.888996 26 H 4.383917 4.523033 5.023780 5.908712 5.718886 27 H 4.444619 4.836116 4.807791 5.044283 4.247323 28 H 3.161698 4.198867 5.494579 6.720918 6.338200 29 Br 5.626596 6.352642 7.685839 8.891831 8.457665 16 17 18 19 20 16 H 0.000000 17 H 1.756419 0.000000 18 H 1.779161 1.765021 0.000000 19 C 3.862500 3.831252 5.179657 0.000000 20 C 3.551030 3.718118 5.061672 1.491805 0.000000 21 H 2.536191 2.959402 4.119552 2.104360 1.091485 22 H 4.213187 4.677772 5.863740 2.139121 1.088382 23 H 4.117304 3.904843 5.437133 2.136097 1.091139 24 C 4.167214 3.519317 5.028604 1.488665 2.591917 25 H 4.643434 3.733645 5.416674 2.129626 2.757486 26 H 5.044336 4.415681 5.811328 2.140041 3.483078 27 H 3.476565 2.659027 4.076990 2.127012 3.020075 28 H 4.409518 4.642791 5.792742 1.067885 2.217977 29 Br 6.510288 6.318661 7.827611 2.725430 3.232448 21 22 23 24 25 21 H 0.000000 22 H 1.773927 0.000000 23 H 1.783315 1.769290 0.000000 24 C 3.001848 3.478853 2.760481 0.000000 25 H 3.266353 3.680061 2.477547 1.091026 0.000000 26 H 3.983549 4.217984 3.689616 1.088298 1.767955 27 H 3.036575 4.003779 3.271442 1.095663 1.773705 28 H 2.805266 2.423208 3.012975 2.223343 3.011067 29 Br 4.296534 3.202355 3.204248 3.227578 3.188007 26 27 28 29 26 H 0.000000 27 H 1.771224 0.000000 28 H 2.436625 2.841147 0.000000 29 Br 3.204537 4.302362 2.685976 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374229 2.487489 0.134492 2 6 0 -2.700980 1.025366 -0.038750 3 6 0 -3.840911 0.623648 -0.730541 4 6 0 -4.164408 -0.720400 -0.888258 5 6 0 -3.325591 -1.684415 -0.326917 6 6 0 -2.181353 -1.331237 0.374686 7 6 0 -1.832985 0.048987 0.539724 8 8 0 -0.775025 0.402502 1.209338 9 6 0 -1.286724 -2.373311 0.988619 10 1 0 -0.310458 -2.411947 0.495381 11 1 0 -1.085392 -2.144228 2.038830 12 1 0 -1.737332 -3.367048 0.921378 13 1 0 -3.572360 -2.737787 -0.436520 14 1 0 -5.054672 -1.014132 -1.433273 15 1 0 -4.492524 1.384196 -1.154661 16 1 0 -1.878324 2.653140 1.092703 17 1 0 -1.692448 2.853762 -0.642292 18 1 0 -3.278936 3.100392 0.090872 19 6 0 1.175979 0.460534 0.208048 20 6 0 1.550004 1.769208 0.818753 21 1 0 0.631260 2.286815 1.100411 22 1 0 2.160931 1.625083 1.707894 23 1 0 2.110095 2.378955 0.108056 24 6 0 0.742750 0.378124 -1.213797 25 1 0 1.347218 1.042210 -1.833431 26 1 0 0.839528 -0.635013 -1.599258 27 1 0 -0.306126 0.682544 -1.301341 28 1 0 1.260177 -0.429588 0.791975 29 35 0 3.734008 -0.359752 -0.251937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0991140 0.2351475 0.2118439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1043.6750116905 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.09D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002356 -0.001047 0.002052 Ang= -0.38 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) = -3078.38563641 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000400278 -0.000442523 0.000476480 2 6 -0.000005108 0.000258887 -0.000442044 3 6 0.000576063 -0.000303918 -0.000194240 4 6 -0.000341376 0.000017691 -0.000113029 5 6 0.000464502 0.000055427 -0.000059525 6 6 -0.001083515 -0.000344361 -0.001232135 7 6 0.001837764 -0.000791481 0.001902505 8 8 -0.001151008 0.002219783 -0.000690994 9 6 -0.000075891 -0.000157032 -0.000025275 10 1 -0.000107093 0.000221564 0.000071756 11 1 0.000154550 0.000055158 0.000009003 12 1 -0.000035963 0.000047399 0.000024199 13 1 -0.000042453 0.000035822 -0.000098891 14 1 0.000028301 -0.000051051 -0.000042241 15 1 0.000037106 -0.000047335 0.000063352 16 1 0.000099295 -0.000106814 0.000020346 17 1 -0.000455392 -0.000137517 0.000014432 18 1 0.000391815 0.000370456 -0.000033753 19 6 0.000184461 -0.001441140 -0.000183306 20 6 -0.000868893 0.000392378 0.000771580 21 1 0.000509113 -0.000325908 -0.000753778 22 1 0.000236075 -0.000292196 -0.000064254 23 1 0.000141567 -0.000063447 -0.000107470 24 6 -0.000352935 0.000302380 0.000212046 25 1 0.000093690 -0.000072818 -0.000000771 26 1 0.000275421 -0.000245540 0.000027818 27 1 0.000122074 0.000105352 -0.000160963 28 1 -0.000554709 -0.000152421 0.000909318 29 35 -0.000477739 0.000893204 -0.000300166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219783 RMS 0.000557272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001763222 RMS 0.000295968 Search for a saddle point. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00524 0.00351 0.00787 0.00904 0.01058 Eigenvalues --- 0.01408 0.01460 0.01479 0.01740 0.02045 Eigenvalues --- 0.02099 0.02161 0.02169 0.02176 0.02184 Eigenvalues --- 0.02277 0.02635 0.02655 0.02990 0.03891 Eigenvalues --- 0.04528 0.04830 0.05034 0.05312 0.06759 Eigenvalues --- 0.07062 0.07090 0.07120 0.07133 0.07584 Eigenvalues --- 0.08331 0.09459 0.10947 0.11373 0.12293 Eigenvalues --- 0.15977 0.15986 0.15989 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.17470 0.22077 0.23440 Eigenvalues --- 0.24830 0.24956 0.24991 0.25002 0.30046 Eigenvalues --- 0.31074 0.31650 0.31822 0.32154 0.33975 Eigenvalues --- 0.34094 0.34266 0.34287 0.34319 0.34408 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35201 0.35524 0.38617 Eigenvalues --- 0.39662 0.43890 0.45011 0.46597 0.46961 Eigenvalues --- 0.66146 Eigenvectors required to have negative eigenvalues: R16 R25 D3 D72 D74 1 0.40692 -0.40555 -0.22940 -0.22612 -0.22597 D4 D5 D1 D6 D2 1 -0.22396 -0.22094 -0.21585 -0.21549 -0.21040 RFO step: Lambda0=4.497332585D-06 Lambda=-2.33017220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02056906 RMS(Int)= 0.00032581 Iteration 2 RMS(Cart)= 0.00037419 RMS(Int)= 0.00002926 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85003 -0.00048 0.00000 -0.00167 -0.00167 2.84836 R2 2.06277 -0.00003 0.00000 0.00002 0.00002 2.06280 R3 2.07214 -0.00011 0.00000 -0.00050 -0.00050 2.07164 R4 2.06668 0.00018 0.00000 0.00060 0.00060 2.06728 R5 2.63167 0.00010 0.00000 0.00032 0.00032 2.63199 R6 2.69997 0.00080 0.00000 0.00195 0.00195 2.70192 R7 2.62936 -0.00023 0.00000 -0.00048 -0.00048 2.62888 R8 2.05530 -0.00000 0.00000 0.00003 0.00003 2.05533 R9 2.63753 -0.00005 0.00000 -0.00001 -0.00001 2.63753 R10 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R11 2.62275 0.00031 0.00000 0.00067 0.00067 2.62342 R12 2.05494 -0.00010 0.00000 -0.00031 -0.00031 2.05463 R13 2.70806 -0.00127 0.00000 -0.00351 -0.00351 2.70455 R14 2.84289 0.00009 0.00000 0.00050 0.00050 2.84339 R15 2.45856 0.00176 0.00000 0.00298 0.00298 2.46154 R16 4.14551 -0.00023 0.00000 -0.01710 -0.01707 4.12844 R17 4.44794 0.00005 0.00000 -0.01622 -0.01619 4.43175 R18 4.22919 0.00037 0.00000 -0.01175 -0.01172 4.21747 R19 2.06826 0.00024 0.00000 0.00127 0.00127 2.06952 R20 2.06660 -0.00014 0.00000 -0.00077 -0.00077 2.06583 R21 2.06585 0.00001 0.00000 0.00009 0.00009 2.06594 R22 2.81910 -0.00012 0.00000 0.00139 0.00132 2.82042 R23 2.81317 0.00018 0.00000 0.00197 0.00197 2.81514 R24 2.01801 0.00033 0.00000 0.00126 0.00124 2.01925 R25 5.15032 0.00040 0.00000 -0.01332 -0.01332 5.13700 R26 2.06261 0.00039 0.00000 0.00185 0.00179 2.06440 R27 2.05674 -0.00010 0.00000 -0.00018 -0.00018 2.05656 R28 2.06195 0.00002 0.00000 0.00012 0.00012 2.06208 R29 2.06174 -0.00006 0.00000 -0.00032 -0.00032 2.06142 R30 2.05659 -0.00009 0.00000 -0.00024 -0.00024 2.05635 R31 2.07050 0.00007 0.00000 -0.00032 -0.00032 2.07019 R32 5.07576 0.00057 0.00000 0.00426 0.00426 5.08002 A1 1.92451 -0.00001 0.00000 0.00043 0.00043 1.92494 A2 1.95753 -0.00001 0.00000 -0.00039 -0.00039 1.95714 A3 1.93854 -0.00000 0.00000 0.00004 0.00004 1.93857 A4 1.86366 -0.00012 0.00000 -0.00163 -0.00163 1.86203 A5 1.90264 0.00015 0.00000 0.00137 0.00137 1.90401 A6 1.87433 -0.00001 0.00000 0.00015 0.00015 1.87448 A7 2.11071 -0.00058 0.00000 -0.00288 -0.00288 2.10782 A8 2.07645 0.00056 0.00000 0.00238 0.00237 2.07882 A9 2.09587 0.00001 0.00000 0.00042 0.00042 2.09629 A10 2.12382 -0.00038 0.00000 -0.00160 -0.00160 2.12222 A11 2.07420 0.00026 0.00000 0.00128 0.00128 2.07547 A12 2.08517 0.00011 0.00000 0.00032 0.00031 2.08548 A13 2.07358 0.00015 0.00000 0.00050 0.00050 2.07408 A14 2.10540 -0.00013 0.00000 -0.00067 -0.00068 2.10473 A15 2.10419 -0.00002 0.00000 0.00017 0.00017 2.10435 A16 2.12120 0.00022 0.00000 0.00096 0.00096 2.12216 A17 2.08534 -0.00007 0.00000 -0.00019 -0.00019 2.08515 A18 2.07663 -0.00015 0.00000 -0.00076 -0.00076 2.07587 A19 2.09870 -0.00025 0.00000 -0.00113 -0.00113 2.09757 A20 2.11800 0.00011 0.00000 0.00068 0.00067 2.11868 A21 2.06644 0.00013 0.00000 0.00052 0.00050 2.06694 A22 2.05316 0.00024 0.00000 0.00086 0.00086 2.05402 A23 2.11381 0.00103 0.00000 0.00480 0.00479 2.11860 A24 2.11608 -0.00127 0.00000 -0.00562 -0.00563 2.11046 A25 2.08918 0.00052 0.00000 0.01663 0.01654 2.10573 A26 2.31796 0.00027 0.00000 0.00788 0.00766 2.32562 A27 2.14419 0.00034 0.00000 0.00964 0.00948 2.15367 A28 0.95982 0.00012 0.00000 0.00529 0.00527 0.96509 A29 1.31366 0.00018 0.00000 0.00822 0.00820 1.32186 A30 1.95087 0.00007 0.00000 0.00070 0.00070 1.95157 A31 1.93508 -0.00013 0.00000 -0.00123 -0.00123 1.93385 A32 1.93847 0.00005 0.00000 0.00031 0.00031 1.93878 A33 1.85038 0.00007 0.00000 0.00122 0.00122 1.85160 A34 1.88374 -0.00009 0.00000 -0.00173 -0.00173 1.88202 A35 1.90220 0.00003 0.00000 0.00076 0.00076 1.90296 A36 1.63017 0.00003 0.00000 -0.00420 -0.00418 1.62599 A37 1.74738 -0.00017 0.00000 -0.00333 -0.00336 1.74401 A38 2.69939 0.00032 0.00000 0.00946 0.00946 2.70885 A39 2.10892 0.00001 0.00000 -0.00249 -0.00251 2.10641 A40 2.08013 0.00011 0.00000 0.00254 0.00255 2.08268 A41 1.66875 -0.00012 0.00000 -0.00062 -0.00062 1.66813 A42 2.09332 -0.00012 0.00000 0.00024 0.00023 2.09355 A43 1.66622 -0.00004 0.00000 -0.00027 -0.00028 1.66595 A44 1.88663 0.00016 0.00000 0.00160 0.00157 1.88819 A45 1.93799 0.00005 0.00000 0.00184 0.00184 1.93983 A46 1.93080 0.00011 0.00000 0.00006 0.00007 1.93087 A47 1.90125 -0.00012 0.00000 -0.00089 -0.00089 1.90036 A48 1.91256 -0.00025 0.00000 -0.00310 -0.00309 1.90947 A49 1.89438 0.00005 0.00000 0.00040 0.00040 1.89478 A50 1.70642 -0.00026 0.00000 -0.00514 -0.00511 1.70131 A51 1.92571 0.00004 0.00000 0.00012 0.00012 1.92583 A52 1.94330 0.00012 0.00000 0.00193 0.00193 1.94522 A53 1.91721 0.00007 0.00000 -0.00118 -0.00118 1.91602 A54 1.89254 0.00003 0.00000 0.00120 0.00120 1.89374 A55 1.89218 -0.00014 0.00000 -0.00141 -0.00141 1.89078 A56 1.89176 -0.00013 0.00000 -0.00073 -0.00073 1.89103 A57 2.69143 -0.00041 0.00000 -0.01252 -0.01249 2.67893 D1 2.56292 -0.00029 0.00000 -0.03399 -0.03399 2.52894 D2 -0.55967 -0.00020 0.00000 -0.02874 -0.02874 -0.58841 D3 -1.64578 -0.00045 0.00000 -0.03599 -0.03599 -1.68177 D4 1.51481 -0.00036 0.00000 -0.03074 -0.03074 1.48407 D5 0.45179 -0.00047 0.00000 -0.03603 -0.03603 0.41576 D6 -2.67080 -0.00038 0.00000 -0.03079 -0.03079 -2.70159 D7 -3.13027 0.00013 0.00000 0.00755 0.00753 -3.12274 D8 0.00918 0.00005 0.00000 0.00362 0.00361 0.01279 D9 -0.00789 0.00005 0.00000 0.00226 0.00226 -0.00564 D10 3.13156 -0.00003 0.00000 -0.00167 -0.00167 3.12989 D11 3.12566 -0.00016 0.00000 -0.00967 -0.00968 3.11597 D12 0.00158 -0.00015 0.00000 -0.01154 -0.01155 -0.00997 D13 0.00290 -0.00007 0.00000 -0.00443 -0.00443 -0.00153 D14 -3.12117 -0.00006 0.00000 -0.00630 -0.00630 -3.12748 D15 0.00887 -0.00001 0.00000 0.00009 0.00008 0.00895 D16 -3.13784 -0.00005 0.00000 -0.00224 -0.00223 -3.14008 D17 -3.13057 0.00007 0.00000 0.00404 0.00403 -3.12654 D18 0.00590 0.00003 0.00000 0.00172 0.00171 0.00762 D19 -0.00500 -0.00000 0.00000 -0.00010 -0.00009 -0.00509 D20 3.13289 0.00002 0.00000 0.00030 0.00030 3.13319 D21 -3.14147 0.00003 0.00000 0.00223 0.00223 -3.13925 D22 -0.00359 0.00005 0.00000 0.00263 0.00263 -0.00096 D23 0.00024 -0.00002 0.00000 -0.00225 -0.00225 -0.00201 D24 3.13189 0.00007 0.00000 0.00716 0.00715 3.13904 D25 -3.13766 -0.00004 0.00000 -0.00265 -0.00265 -3.14031 D26 -0.00601 0.00005 0.00000 0.00676 0.00675 0.00074 D27 0.00082 0.00005 0.00000 0.00444 0.00444 0.00526 D28 3.12487 0.00007 0.00000 0.00642 0.00641 3.13128 D29 -3.13111 -0.00003 0.00000 -0.00469 -0.00469 -3.13580 D30 -0.00706 -0.00002 0.00000 -0.00271 -0.00272 -0.00978 D31 1.96634 -0.00007 0.00000 -0.04838 -0.04838 1.91796 D32 -2.25634 -0.00003 0.00000 -0.04721 -0.04721 -2.30354 D33 -0.13865 -0.00004 0.00000 -0.04687 -0.04687 -0.18552 D34 -1.18502 0.00002 0.00000 -0.03915 -0.03915 -1.22417 D35 0.87549 0.00006 0.00000 -0.03798 -0.03798 0.83751 D36 2.99318 0.00004 0.00000 -0.03764 -0.03764 2.95553 D37 -1.68047 -0.00024 0.00000 -0.00911 -0.00915 -1.68962 D38 -0.49068 0.00039 0.00000 0.01293 0.01302 -0.47765 D39 -2.24809 -0.00050 0.00000 -0.01702 -0.01707 -2.26516 D40 1.47928 -0.00025 0.00000 -0.01111 -0.01115 1.46812 D41 2.66907 0.00038 0.00000 0.01093 0.01102 2.68009 D42 0.91166 -0.00050 0.00000 -0.01902 -0.01907 0.89259 D43 2.37334 0.00010 0.00000 0.00584 0.00589 2.37923 D44 0.24141 0.00012 0.00000 0.01006 0.01009 0.25151 D45 -1.97669 0.00015 0.00000 0.00291 0.00291 -1.97378 D46 0.21342 -0.00002 0.00000 0.00258 0.00258 0.21600 D47 -1.91851 -0.00001 0.00000 0.00680 0.00679 -1.91172 D48 2.14658 0.00003 0.00000 -0.00034 -0.00040 2.14618 D49 -2.04348 -0.00059 0.00000 -0.02781 -0.02788 -2.07136 D50 -0.29596 0.00011 0.00000 -0.00337 -0.00337 -0.29933 D51 0.07537 0.00012 0.00000 -0.00480 -0.00480 0.07057 D52 1.75665 0.00036 0.00000 0.01901 0.01902 1.77567 D53 -0.54382 -0.00016 0.00000 0.00211 0.00207 -0.54175 D54 -0.40453 0.00006 0.00000 -0.00496 -0.00496 -0.40949 D55 1.67999 0.00004 0.00000 -0.00397 -0.00397 1.67602 D56 -2.49862 0.00021 0.00000 -0.00220 -0.00220 -2.50081 D57 1.40906 -0.00013 0.00000 -0.01207 -0.01206 1.39700 D58 -2.78961 -0.00014 0.00000 -0.01107 -0.01107 -2.80068 D59 -0.68503 0.00002 0.00000 -0.00931 -0.00930 -0.69433 D60 -1.77599 -0.00023 0.00000 -0.00427 -0.00426 -1.78025 D61 0.30853 -0.00025 0.00000 -0.00328 -0.00328 0.30525 D62 2.41311 -0.00008 0.00000 -0.00151 -0.00150 2.41161 D63 -3.13234 -0.00025 0.00000 -0.01328 -0.01328 3.13756 D64 -1.04783 -0.00027 0.00000 -0.01229 -0.01229 -1.06012 D65 1.05676 -0.00010 0.00000 -0.01052 -0.01052 1.04624 D66 2.44328 -0.00013 0.00000 0.01842 0.01844 2.46172 D67 -1.73755 0.00001 0.00000 0.02128 0.02130 -1.71624 D68 0.35817 -0.00003 0.00000 0.02083 0.02085 0.37902 D69 0.69485 -0.00006 0.00000 0.02630 0.02629 0.72114 D70 2.79721 0.00009 0.00000 0.02916 0.02915 2.82636 D71 -1.39026 0.00005 0.00000 0.02871 0.02870 -1.36156 D72 -2.40296 0.00004 0.00000 0.01839 0.01839 -2.38457 D73 -0.30060 0.00019 0.00000 0.02125 0.02125 -0.27935 D74 1.79512 0.00014 0.00000 0.02080 0.02080 1.81592 D75 -1.04835 0.00011 0.00000 0.02770 0.02770 -1.02065 D76 1.05401 0.00025 0.00000 0.03056 0.03056 1.08457 D77 -3.13345 0.00021 0.00000 0.03011 0.03011 -3.10335 D78 3.07768 0.00003 0.00000 -0.00134 -0.00131 3.07637 D79 0.37855 -0.00010 0.00000 0.00424 0.00423 0.38278 D80 -1.72903 -0.00018 0.00000 0.00160 0.00160 -1.72743 D81 2.48406 -0.00003 0.00000 0.00345 0.00344 2.48750 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.095361 0.001800 NO RMS Displacement 0.020509 0.001200 NO Predicted change in Energy=-1.177922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000035 0.027051 -0.016337 2 6 0 0.002093 0.024652 1.490946 3 6 0 1.199568 -0.000010 2.201801 4 6 0 1.221160 -0.024956 3.592553 5 6 0 0.009102 -0.036040 4.284523 6 6 0 -1.208773 -0.016760 3.618447 7 6 0 -1.246167 0.017816 2.188168 8 8 0 -2.380710 0.024721 1.548244 9 6 0 -2.512835 -0.032097 4.368898 10 1 0 -3.035858 0.927292 4.295685 11 1 0 -3.192126 -0.780092 3.951603 12 1 0 -2.354005 -0.246755 5.429032 13 1 0 0.013917 -0.063476 5.371430 14 1 0 2.163033 -0.042549 4.129637 15 1 0 2.137750 -0.005425 1.651589 16 1 0 -0.849526 -0.544518 -0.394638 17 1 0 -0.093123 1.038939 -0.427681 18 1 0 0.925051 -0.402887 -0.411608 19 6 0 -3.459685 1.894793 1.214387 20 6 0 -3.773959 1.556281 -0.204843 21 1 0 -3.034703 0.831862 -0.554303 22 1 0 -4.766024 1.117728 -0.293387 23 1 0 -3.731440 2.448641 -0.831430 24 6 0 -2.385362 2.873200 1.542676 25 1 0 -2.422393 3.721159 0.857429 26 1 0 -2.484476 3.246673 2.559936 27 1 0 -1.405077 2.393974 1.445236 28 1 0 -4.036052 1.452484 1.997930 29 35 0 -5.511884 3.649694 1.528070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507286 0.000000 3 C 2.521854 1.392792 0.000000 4 C 3.810241 2.430090 1.391143 0.000000 5 C 4.301332 2.794245 2.399216 1.395718 0.000000 6 C 3.830769 2.448300 2.794150 2.430085 1.388254 7 C 2.532380 1.429797 2.445838 2.839336 2.444034 8 O 2.848836 2.383492 3.639524 4.141876 3.633471 9 C 5.054533 3.822393 4.298753 3.813854 2.523352 10 H 5.349824 4.232076 4.814881 4.418527 3.193731 11 H 5.156153 4.111628 4.791379 4.491797 3.303379 12 H 5.938730 4.597106 4.806639 4.025377 2.634118 13 H 5.388545 3.881503 3.384722 2.150191 1.087264 14 H 4.676804 3.411285 2.155603 1.084385 2.159502 15 H 2.711615 2.141901 1.087634 2.146592 3.385914 16 H 1.091585 2.145842 3.352129 4.522763 4.784385 17 H 1.096267 2.172320 3.108801 4.361364 4.834345 18 H 1.093956 2.157395 2.658491 4.032843 4.798665 19 C 4.119806 3.944340 5.125807 5.590297 5.018599 20 C 4.076410 4.413633 5.740205 6.470838 6.082881 21 H 3.185398 3.749234 5.120270 6.003576 5.782061 22 H 4.897107 5.207072 6.562285 7.228598 6.714928 23 H 4.522431 5.020799 6.285795 7.086506 6.807222 24 C 4.027556 3.717101 4.641283 5.060465 4.659921 25 H 4.503117 4.465830 5.364050 5.898285 5.636815 26 H 4.814140 4.207990 4.923554 5.049910 4.468595 27 H 3.116547 2.756067 3.617697 4.166452 3.995801 28 H 4.730659 4.313045 5.437189 5.688931 4.879291 29 Br 6.774215 6.598958 7.669279 7.943490 7.187764 6 7 8 9 10 6 C 0.000000 7 C 1.431185 0.000000 8 O 2.379264 1.302589 0.000000 9 C 1.504656 2.522404 2.824318 0.000000 10 H 2.165208 2.910630 2.965179 1.095144 0.000000 11 H 2.151129 2.744652 2.661250 1.093192 1.748706 12 H 2.154686 3.435185 3.890363 1.093247 1.768555 13 H 2.137780 3.424554 4.512069 2.718554 3.382304 14 H 3.410433 3.923720 5.226252 4.681997 5.291184 15 H 3.881736 3.426273 4.519742 5.386318 5.884507 16 H 4.063550 2.672907 2.538375 5.071533 5.380093 17 H 4.327855 3.035601 3.188412 5.478074 5.566178 18 H 4.576423 3.413212 3.866772 5.899981 6.294187 19 C 3.807906 3.061201 2.184677 3.815805 3.257313 20 C 4.865407 3.805669 2.712957 5.003247 4.603821 21 H 4.633144 3.373823 2.345183 5.025602 4.850926 22 H 5.407730 4.444920 3.205618 5.304324 4.908087 23 H 5.678333 4.604723 3.655504 5.889182 5.393111 24 C 3.747674 3.141281 2.848488 4.055185 3.433476 25 H 4.802930 4.107204 3.760666 5.140575 4.472542 26 H 3.660309 3.478094 3.378647 3.744793 2.948961 27 H 3.251619 2.494660 2.564338 3.957366 3.596618 28 H 3.574670 3.142917 2.231789 3.185225 2.560447 29 Br 6.027381 5.641153 4.790103 5.533550 4.604548 11 12 13 14 15 11 H 0.000000 12 H 1.780363 0.000000 13 H 3.578849 2.375703 0.000000 14 H 5.408640 4.704653 2.482173 0.000000 15 H 5.856428 5.873940 4.283836 2.478454 0.000000 16 H 4.942983 6.022230 5.850169 5.458621 3.660804 17 H 5.664876 6.408251 5.903937 5.198942 3.223486 18 H 6.010910 6.699974 5.864204 4.720736 2.425984 19 C 3.836528 4.855099 5.760359 6.623211 5.927331 20 C 4.803458 6.083399 6.932996 7.522755 6.390115 21 H 4.788148 6.117765 6.723840 7.051265 5.685180 22 H 4.909054 6.358122 7.505546 8.301879 7.259924 23 H 5.795945 6.953839 7.669023 8.097099 6.828998 24 C 4.449757 4.983860 5.388874 5.990146 5.362545 25 H 5.516127 6.053806 6.374580 6.774878 5.942476 26 H 4.318835 4.522474 5.010345 5.906122 5.724178 27 H 4.421551 4.872837 4.844338 5.086655 4.283845 28 H 3.084387 4.182003 5.484605 6.723686 6.353053 29 Br 5.556779 6.353897 7.687231 8.905344 8.478918 16 17 18 19 20 16 H 0.000000 17 H 1.755156 0.000000 18 H 1.780300 1.765163 0.000000 19 C 3.918179 3.842214 5.210479 0.000000 20 C 3.605786 3.723688 5.095271 1.492505 0.000000 21 H 2.587453 2.951576 4.150254 2.106821 1.092431 22 H 4.255851 4.675494 5.891907 2.140965 1.088284 23 H 4.177944 3.922706 5.476346 2.136812 1.091204 24 C 4.218149 3.535701 5.050822 1.489707 2.591583 25 H 4.715674 3.777739 5.461098 2.130494 2.764389 26 H 5.076977 4.417976 5.811560 2.142222 3.487720 27 H 3.511198 2.658037 4.086539 2.126943 3.006009 28 H 4.457169 4.647720 5.819005 1.068540 2.220738 29 Br 6.559406 6.324869 7.849834 2.718382 3.225794 21 22 23 24 25 21 H 0.000000 22 H 1.774054 0.000000 23 H 1.782195 1.769516 0.000000 24 C 2.997670 3.481431 2.761985 0.000000 25 H 3.273522 3.687117 2.486996 1.090857 0.000000 26 H 3.979012 4.228394 3.700424 1.088173 1.768479 27 H 3.015630 3.993441 3.255481 1.095495 1.772531 28 H 2.811008 2.427973 3.015029 2.224966 3.008575 29 Br 4.291023 3.207003 3.190572 3.221537 3.162249 26 27 28 29 26 H 0.000000 27 H 1.770523 0.000000 28 H 2.437694 2.848492 0.000000 29 Br 3.223720 4.295294 2.688230 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400214 2.487326 0.132142 2 6 0 -2.713057 1.023062 -0.040989 3 6 0 -3.855839 0.614561 -0.724395 4 6 0 -4.172766 -0.731588 -0.875128 5 6 0 -3.325429 -1.689358 -0.315909 6 6 0 -2.177961 -1.329113 0.377481 7 6 0 -1.834805 0.051611 0.532836 8 8 0 -0.767741 0.406215 1.190385 9 6 0 -1.269344 -2.365331 0.981348 10 1 0 -0.314204 -2.428827 0.449355 11 1 0 -1.023662 -2.110839 2.015729 12 1 0 -1.731969 -3.355597 0.958103 13 1 0 -3.567436 -2.744152 -0.420723 14 1 0 -5.066129 -1.031499 -1.411643 15 1 0 -4.516158 1.370268 -1.143719 16 1 0 -1.928821 2.661715 1.101128 17 1 0 -1.700682 2.853034 -0.628590 18 1 0 -3.307472 3.094436 0.061156 19 6 0 1.182199 0.454198 0.206390 20 6 0 1.551963 1.763438 0.820179 21 1 0 0.631154 2.285801 1.089721 22 1 0 2.151609 1.621090 1.717131 23 1 0 2.120706 2.371701 0.115003 24 6 0 0.752974 0.376480 -1.218023 25 1 0 1.375486 1.023545 -1.837500 26 1 0 0.823979 -0.639899 -1.600193 27 1 0 -0.287136 0.707764 -1.310398 28 1 0 1.259135 -0.437700 0.789808 29 35 0 3.737063 -0.354922 -0.249230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1051940 0.2346074 0.2113605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1043.6433007487 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.09D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000926 -0.000215 -0.000877 Ang= 0.15 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) = -3078.38579968 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000110899 -0.000031335 0.000184989 2 6 -0.000332362 -0.000245631 -0.000209062 3 6 -0.000091850 -0.000543969 -0.000085222 4 6 -0.000337587 -0.000002467 0.000306388 5 6 0.000445150 -0.000087138 0.000127437 6 6 -0.000252500 0.000345420 -0.000374888 7 6 0.000739398 -0.000064478 0.001350802 8 8 0.000615174 0.001116714 -0.001537927 9 6 0.000012177 -0.000221343 0.000090429 10 1 0.000040522 -0.000019374 -0.000030237 11 1 0.000118324 0.000015402 0.000007444 12 1 0.000020082 0.000097064 0.000049450 13 1 0.000031711 -0.000006464 0.000041427 14 1 0.000002165 0.000009965 0.000051209 15 1 -0.000086613 0.000034526 0.000010645 16 1 -0.000004940 -0.000204598 -0.000173402 17 1 -0.000467529 -0.000029603 -0.000135417 18 1 0.000052559 0.000348218 0.000082395 19 6 0.000715346 -0.001676248 -0.000179682 20 6 -0.000351689 0.000247802 0.000351516 21 1 0.000126928 -0.000009990 -0.000235927 22 1 0.000131091 -0.000205690 0.000031564 23 1 -0.000055950 0.000019386 0.000046218 24 6 -0.000109877 0.000004443 0.000042918 25 1 -0.000063009 0.000023307 0.000038968 26 1 0.000076076 -0.000104272 0.000053017 27 1 0.000056725 0.000041224 -0.000135658 28 1 -0.000541679 0.000251305 0.000396868 29 35 -0.000598742 0.000897823 -0.000166261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676248 RMS 0.000398337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086570 RMS 0.000196299 Search for a saddle point. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00540 0.00133 0.00787 0.00897 0.01070 Eigenvalues --- 0.01409 0.01466 0.01516 0.01741 0.02059 Eigenvalues --- 0.02101 0.02162 0.02170 0.02177 0.02184 Eigenvalues --- 0.02283 0.02573 0.02650 0.02985 0.03890 Eigenvalues --- 0.04528 0.04830 0.05029 0.05312 0.06755 Eigenvalues --- 0.07062 0.07090 0.07119 0.07133 0.07517 Eigenvalues --- 0.08319 0.09444 0.10947 0.11375 0.12292 Eigenvalues --- 0.15978 0.15987 0.15989 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.17467 0.22076 0.23441 Eigenvalues --- 0.24826 0.24956 0.24991 0.25020 0.30044 Eigenvalues --- 0.31071 0.31650 0.31822 0.32151 0.33975 Eigenvalues --- 0.34094 0.34265 0.34287 0.34319 0.34408 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35201 0.35524 0.38611 Eigenvalues --- 0.39664 0.43891 0.45010 0.46594 0.46959 Eigenvalues --- 0.66130 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.43157 0.38944 0.25486 0.25392 0.23688 D60 D62 D61 D3 D4 1 -0.21121 -0.20945 -0.20011 0.19403 0.18845 RFO step: Lambda0=2.833946900D-05 Lambda=-4.04288516D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04547148 RMS(Int)= 0.00186579 Iteration 2 RMS(Cart)= 0.00199866 RMS(Int)= 0.00007913 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00007908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84836 0.00004 0.00000 -0.00040 -0.00040 2.84795 R2 2.06280 0.00017 0.00000 0.00240 0.00240 2.06520 R3 2.07164 0.00006 0.00000 0.00018 0.00018 2.07182 R4 2.06728 -0.00012 0.00000 -0.00111 -0.00111 2.06617 R5 2.63199 -0.00003 0.00000 -0.00037 -0.00037 2.63163 R6 2.70192 -0.00069 0.00000 -0.00467 -0.00467 2.69725 R7 2.62888 0.00028 0.00000 0.00237 0.00237 2.63125 R8 2.05533 -0.00008 0.00000 -0.00067 -0.00067 2.05466 R9 2.63753 -0.00034 0.00000 -0.00203 -0.00203 2.63549 R10 2.04919 0.00003 0.00000 0.00026 0.00026 2.04945 R11 2.62342 0.00023 0.00000 0.00213 0.00213 2.62554 R12 2.05463 0.00004 0.00000 0.00036 0.00036 2.05500 R13 2.70455 -0.00001 0.00000 -0.00076 -0.00076 2.70379 R14 2.84339 -0.00011 0.00000 -0.00083 -0.00083 2.84256 R15 2.46154 0.00064 0.00000 0.00209 0.00209 2.46362 R16 4.12844 -0.00020 0.00000 0.00567 0.00569 4.13413 R17 4.43175 -0.00001 0.00000 -0.02196 -0.02188 4.40987 R18 4.21747 0.00033 0.00000 0.00735 0.00742 4.22489 R19 2.06952 -0.00003 0.00000 0.00085 0.00085 2.07037 R20 2.06583 -0.00009 0.00000 -0.00138 -0.00138 2.06445 R21 2.06594 0.00003 0.00000 0.00047 0.00047 2.06641 R22 2.82042 -0.00029 0.00000 -0.00195 -0.00208 2.81834 R23 2.81514 -0.00005 0.00000 0.00072 0.00072 2.81586 R24 2.01925 0.00005 0.00000 0.00194 0.00195 2.02120 R25 5.13700 0.00058 0.00000 -0.02547 -0.02546 5.11154 R26 2.06440 0.00004 0.00000 0.00221 0.00205 2.06645 R27 2.05656 -0.00004 0.00000 -0.00031 -0.00031 2.05625 R28 2.06208 -0.00001 0.00000 0.00009 0.00009 2.06217 R29 2.06142 -0.00000 0.00000 -0.00031 -0.00031 2.06111 R30 2.05635 0.00001 0.00000 -0.00002 -0.00002 2.05633 R31 2.07019 0.00004 0.00000 -0.00001 -0.00001 2.07017 R32 5.08002 0.00049 0.00000 0.01275 0.01273 5.09275 A1 1.92494 0.00014 0.00000 0.00411 0.00411 1.92905 A2 1.95714 0.00014 0.00000 0.00303 0.00303 1.96017 A3 1.93857 -0.00007 0.00000 -0.00170 -0.00170 1.93688 A4 1.86203 -0.00023 0.00000 -0.00815 -0.00815 1.85388 A5 1.90401 0.00001 0.00000 0.00058 0.00058 1.90459 A6 1.87448 -0.00000 0.00000 0.00181 0.00181 1.87630 A7 2.10782 0.00045 0.00000 0.00565 0.00565 2.11347 A8 2.07882 -0.00032 0.00000 -0.00443 -0.00444 2.07438 A9 2.09629 -0.00013 0.00000 -0.00113 -0.00113 2.09516 A10 2.12222 0.00004 0.00000 0.00025 0.00025 2.12247 A11 2.07547 -0.00006 0.00000 -0.00072 -0.00072 2.07475 A12 2.08548 0.00002 0.00000 0.00049 0.00048 2.08596 A13 2.07408 0.00003 0.00000 0.00022 0.00023 2.07430 A14 2.10473 0.00003 0.00000 0.00051 0.00051 2.10523 A15 2.10435 -0.00006 0.00000 -0.00074 -0.00074 2.10361 A16 2.12216 -0.00015 0.00000 -0.00116 -0.00116 2.12100 A17 2.08515 0.00004 0.00000 -0.00006 -0.00006 2.08509 A18 2.07587 0.00011 0.00000 0.00121 0.00121 2.07708 A19 2.09757 -0.00007 0.00000 -0.00073 -0.00073 2.09684 A20 2.11868 -0.00021 0.00000 -0.00265 -0.00265 2.11603 A21 2.06694 0.00028 0.00000 0.00337 0.00337 2.07031 A22 2.05402 0.00027 0.00000 0.00252 0.00252 2.05654 A23 2.11860 -0.00109 0.00000 -0.01282 -0.01282 2.10578 A24 2.11046 0.00081 0.00000 0.01028 0.01028 2.12073 A25 2.10573 0.00035 0.00000 0.02985 0.02953 2.13525 A26 2.32562 0.00025 0.00000 0.01989 0.01940 2.34502 A27 2.15367 0.00022 0.00000 0.01252 0.01217 2.16584 A28 0.96509 -0.00001 0.00000 0.00191 0.00178 0.96688 A29 1.32186 -0.00001 0.00000 0.00589 0.00572 1.32758 A30 1.95157 -0.00005 0.00000 -0.00088 -0.00088 1.95070 A31 1.93385 -0.00008 0.00000 -0.00186 -0.00186 1.93199 A32 1.93878 0.00002 0.00000 0.00043 0.00043 1.93921 A33 1.85160 0.00007 0.00000 0.00241 0.00241 1.85401 A34 1.88202 -0.00001 0.00000 -0.00262 -0.00262 1.87940 A35 1.90296 0.00006 0.00000 0.00267 0.00267 1.90563 A36 1.62599 0.00008 0.00000 -0.00982 -0.00978 1.61621 A37 1.74401 -0.00015 0.00000 -0.01293 -0.01306 1.73096 A38 2.70885 0.00023 0.00000 0.01878 0.01881 2.72766 A39 2.10641 0.00002 0.00000 -0.00368 -0.00383 2.10258 A40 2.08268 0.00005 0.00000 0.00323 0.00315 2.08583 A41 1.66813 -0.00014 0.00000 0.00212 0.00212 1.67025 A42 2.09355 -0.00008 0.00000 0.00127 0.00120 2.09475 A43 1.66595 -0.00001 0.00000 0.00369 0.00371 1.66966 A44 1.88819 0.00006 0.00000 -0.00138 -0.00148 1.88672 A45 1.93983 -0.00003 0.00000 0.00258 0.00262 1.94245 A46 1.93087 -0.00000 0.00000 -0.00028 -0.00028 1.93059 A47 1.90036 -0.00001 0.00000 -0.00122 -0.00122 1.89913 A48 1.90947 -0.00007 0.00000 -0.00250 -0.00243 1.90704 A49 1.89478 0.00005 0.00000 0.00267 0.00265 1.89744 A50 1.70131 -0.00009 0.00000 0.00018 0.00015 1.70146 A51 1.92583 -0.00004 0.00000 0.00006 0.00006 1.92589 A52 1.94522 0.00000 0.00000 0.00230 0.00230 1.94752 A53 1.91602 0.00004 0.00000 -0.00413 -0.00413 1.91190 A54 1.89374 0.00003 0.00000 0.00250 0.00249 1.89623 A55 1.89078 -0.00002 0.00000 -0.00078 -0.00079 1.88999 A56 1.89103 -0.00001 0.00000 0.00005 0.00005 1.89108 A57 2.67893 -0.00019 0.00000 -0.01952 -0.01948 2.65945 D1 2.52894 -0.00025 0.00000 -0.11542 -0.11541 2.41352 D2 -0.58841 -0.00027 0.00000 -0.11981 -0.11981 -0.70822 D3 -1.68177 -0.00035 0.00000 -0.12098 -0.12098 -1.80275 D4 1.48407 -0.00037 0.00000 -0.12538 -0.12538 1.35869 D5 0.41576 -0.00031 0.00000 -0.11778 -0.11778 0.29798 D6 -2.70159 -0.00033 0.00000 -0.12218 -0.12218 -2.82377 D7 -3.12274 -0.00004 0.00000 -0.00566 -0.00568 -3.12842 D8 0.01279 0.00000 0.00000 -0.00101 -0.00102 0.01176 D9 -0.00564 -0.00002 0.00000 -0.00127 -0.00127 -0.00690 D10 3.12989 0.00002 0.00000 0.00339 0.00339 3.13328 D11 3.11597 0.00003 0.00000 0.00367 0.00366 3.11964 D12 -0.00997 0.00008 0.00000 0.00540 0.00538 -0.00459 D13 -0.00153 0.00001 0.00000 -0.00079 -0.00079 -0.00232 D14 -3.12748 0.00005 0.00000 0.00094 0.00093 -3.12655 D15 0.00895 0.00002 0.00000 0.00217 0.00217 0.01113 D16 -3.14008 0.00002 0.00000 0.00090 0.00090 -3.13918 D17 -3.12654 -0.00002 0.00000 -0.00250 -0.00251 -3.12905 D18 0.00762 -0.00002 0.00000 -0.00378 -0.00378 0.00384 D19 -0.00509 -0.00000 0.00000 -0.00099 -0.00098 -0.00607 D20 3.13319 -0.00002 0.00000 -0.00419 -0.00418 3.12901 D21 -3.13925 0.00000 0.00000 0.00028 0.00028 -3.13896 D22 -0.00096 -0.00002 0.00000 -0.00292 -0.00292 -0.00388 D23 -0.00201 -0.00001 0.00000 -0.00106 -0.00106 -0.00307 D24 3.13904 -0.00007 0.00000 -0.00340 -0.00340 3.13564 D25 -3.14031 0.00001 0.00000 0.00212 0.00212 -3.13818 D26 0.00074 -0.00005 0.00000 -0.00021 -0.00021 0.00053 D27 0.00526 0.00001 0.00000 0.00193 0.00193 0.00720 D28 3.13128 -0.00005 0.00000 -0.00000 -0.00002 3.13126 D29 -3.13580 0.00007 0.00000 0.00420 0.00421 -3.13159 D30 -0.00978 0.00001 0.00000 0.00227 0.00226 -0.00752 D31 1.91796 0.00007 0.00000 -0.08662 -0.08662 1.83134 D32 -2.30354 0.00006 0.00000 -0.08538 -0.08538 -2.38892 D33 -0.18552 0.00010 0.00000 -0.08298 -0.08298 -0.26850 D34 -1.22417 0.00001 0.00000 -0.08892 -0.08892 -1.31309 D35 0.83751 0.00001 0.00000 -0.08768 -0.08768 0.74983 D36 2.95553 0.00005 0.00000 -0.08527 -0.08528 2.87026 D37 -1.68962 -0.00019 0.00000 -0.02145 -0.02170 -1.71132 D38 -0.47765 0.00014 0.00000 0.01015 0.01043 -0.46722 D39 -2.26516 -0.00030 0.00000 -0.03087 -0.03090 -2.29606 D40 1.46812 -0.00014 0.00000 -0.01959 -0.01984 1.44829 D41 2.68009 0.00019 0.00000 0.01202 0.01229 2.69238 D42 0.89259 -0.00025 0.00000 -0.02901 -0.02904 0.86355 D43 2.37923 0.00013 0.00000 0.02155 0.02169 2.40092 D44 0.25151 0.00012 0.00000 0.02995 0.02999 0.28150 D45 -1.97378 0.00016 0.00000 0.02042 0.02046 -1.95332 D46 0.21600 -0.00003 0.00000 0.00940 0.00941 0.22541 D47 -1.91172 -0.00004 0.00000 0.01780 0.01771 -1.89401 D48 2.14618 0.00000 0.00000 0.00828 0.00818 2.15436 D49 -2.07136 -0.00029 0.00000 -0.04796 -0.04818 -2.11954 D50 -0.29933 0.00008 0.00000 -0.01286 -0.01285 -0.31218 D51 0.07057 0.00008 0.00000 -0.01873 -0.01870 0.05187 D52 1.77567 0.00023 0.00000 0.03578 0.03570 1.81137 D53 -0.54175 -0.00013 0.00000 0.00419 0.00424 -0.53751 D54 -0.40949 0.00006 0.00000 -0.01636 -0.01631 -0.42579 D55 1.67602 0.00006 0.00000 -0.01719 -0.01718 1.65884 D56 -2.50081 0.00010 0.00000 -0.01229 -0.01225 -2.51307 D57 1.39700 -0.00007 0.00000 -0.03847 -0.03843 1.35857 D58 -2.80068 -0.00006 0.00000 -0.03930 -0.03930 -2.83998 D59 -0.69433 -0.00002 0.00000 -0.03440 -0.03437 -0.72870 D60 -1.78025 -0.00028 0.00000 -0.01172 -0.01167 -1.79192 D61 0.30525 -0.00028 0.00000 -0.01255 -0.01254 0.29271 D62 2.41161 -0.00023 0.00000 -0.00764 -0.00761 2.40399 D63 3.13756 -0.00017 0.00000 -0.03354 -0.03352 3.10405 D64 -1.06012 -0.00016 0.00000 -0.03437 -0.03439 -1.09451 D65 1.04624 -0.00012 0.00000 -0.02946 -0.02947 1.01677 D66 2.46172 -0.00004 0.00000 0.04742 0.04747 2.50919 D67 -1.71624 -0.00003 0.00000 0.05213 0.05219 -1.66406 D68 0.37902 -0.00002 0.00000 0.05093 0.05099 0.43001 D69 0.72114 -0.00005 0.00000 0.06836 0.06832 0.78946 D70 2.82636 -0.00004 0.00000 0.07307 0.07303 2.89940 D71 -1.36156 -0.00003 0.00000 0.07187 0.07183 -1.28973 D72 -2.38457 0.00016 0.00000 0.04140 0.04138 -2.34319 D73 -0.27935 0.00017 0.00000 0.04611 0.04610 -0.23325 D74 1.81592 0.00018 0.00000 0.04492 0.04490 1.86081 D75 -1.02065 0.00012 0.00000 0.06430 0.06430 -0.95635 D76 1.08457 0.00013 0.00000 0.06901 0.06902 1.15359 D77 -3.10335 0.00014 0.00000 0.06781 0.06782 -3.03553 D78 3.07637 0.00003 0.00000 0.00021 0.00031 3.07669 D79 0.38278 -0.00008 0.00000 0.01796 0.01801 0.40079 D80 -1.72743 -0.00007 0.00000 0.01638 0.01643 -1.71100 D81 2.48750 -0.00008 0.00000 0.01532 0.01535 2.50285 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.208583 0.001800 NO RMS Displacement 0.045421 0.001200 NO Predicted change in Energy=-2.266255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000545 0.034046 -0.006840 2 6 0 0.009721 0.018722 1.500119 3 6 0 1.206451 -0.028266 2.210721 4 6 0 1.227987 -0.058457 3.602624 5 6 0 0.017127 -0.054536 4.294601 6 6 0 -1.200823 -0.014152 3.627263 7 6 0 -1.235577 0.028506 2.197539 8 8 0 -2.363248 0.055462 1.543897 9 6 0 -2.503224 -0.017812 4.379867 10 1 0 -2.970693 0.973012 4.387738 11 1 0 -3.221436 -0.690459 3.905331 12 1 0 -2.356548 -0.324111 5.419292 13 1 0 0.021998 -0.089841 5.381474 14 1 0 2.169437 -0.092703 4.139918 15 1 0 2.143842 -0.042855 1.660029 16 1 0 -0.789399 -0.617276 -0.391315 17 1 0 -0.203501 1.032572 -0.411522 18 1 0 0.962161 -0.293992 -0.408145 19 6 0 -3.476596 1.908254 1.206852 20 6 0 -3.780970 1.547916 -0.207994 21 1 0 -3.015567 0.846894 -0.552247 22 1 0 -4.756074 1.072705 -0.293737 23 1 0 -3.767251 2.435919 -0.842100 24 6 0 -2.402304 2.891666 1.521745 25 1 0 -2.478372 3.759487 0.865463 26 1 0 -2.459661 3.230247 2.554300 27 1 0 -1.422704 2.426988 1.365056 28 1 0 -4.041428 1.461291 1.997533 29 35 0 -5.525274 3.652166 1.486532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507072 0.000000 3 C 2.525530 1.392597 0.000000 4 C 3.813933 2.431185 1.392397 0.000000 5 C 4.302390 2.795452 2.399529 1.394644 0.000000 6 C 3.827492 2.447701 2.793162 2.429339 1.389379 7 C 2.526781 1.427325 2.442723 2.837424 2.444142 8 O 2.826236 2.373657 3.632412 4.141052 3.639321 9 C 5.050672 3.822195 4.297323 3.811521 2.522060 10 H 5.386627 4.258155 4.815651 4.394229 3.160949 11 H 5.118998 4.090032 4.787107 4.504268 3.323285 12 H 5.926376 4.590935 4.803895 4.027375 2.640442 13 H 5.389786 3.882893 3.385321 2.149349 1.087457 14 H 4.681933 3.412525 2.157150 1.084520 2.158199 15 H 2.717125 2.140990 1.087280 2.147721 3.385856 16 H 1.092855 2.149559 3.331807 4.509287 4.788002 17 H 1.096362 2.174333 3.160616 4.399190 4.835088 18 H 1.093371 2.155552 2.643624 4.026464 4.802734 19 C 4.131420 3.976272 5.166119 5.633895 5.058936 20 C 4.077238 4.430058 5.762716 6.495452 6.104650 21 H 3.169944 3.748392 5.121067 6.007526 5.788069 22 H 4.876082 5.200154 6.560195 7.229810 6.716172 23 H 4.544747 5.059086 6.334795 7.136518 6.849057 24 C 4.033733 3.751285 4.692952 5.119795 4.714072 25 H 4.558448 4.537259 5.452954 5.983799 5.703795 26 H 4.777278 4.186053 4.916943 5.051070 4.466869 27 H 3.103353 2.805321 3.695385 4.267354 4.100403 28 H 4.731097 4.328999 5.459346 5.714253 4.903684 29 Br 6.770788 6.621047 7.706241 7.990814 7.234853 6 7 8 9 10 6 C 0.000000 7 C 1.430782 0.000000 8 O 2.386732 1.303694 0.000000 9 C 1.504219 2.524208 2.840367 0.000000 10 H 2.164545 2.949524 3.049314 1.095592 0.000000 11 H 2.148859 2.716083 2.620927 1.092459 1.750064 12 H 2.154795 3.429374 3.893945 1.093498 1.767429 13 H 2.139691 3.425338 4.520787 2.717563 3.327667 14 H 3.409932 3.921944 5.225563 4.679417 5.255293 15 H 3.880414 3.422643 4.509658 5.384549 5.884798 16 H 4.084360 2.705231 2.583529 5.104971 5.488752 17 H 4.289763 2.980022 3.072933 5.417512 5.540198 18 H 4.587083 3.423981 3.871813 5.916944 6.330335 19 C 3.838382 3.088216 2.187688 3.837343 3.353900 20 C 4.879181 3.817620 2.703049 5.013243 4.701895 21 H 4.637132 3.376307 2.333603 5.033484 4.941798 22 H 5.403269 4.437422 3.183913 5.301617 5.011360 23 H 5.706540 4.630812 3.651134 5.906564 5.488698 24 C 3.784249 3.164748 2.836559 4.079719 3.495456 25 H 4.847682 4.152010 3.767404 5.159423 4.518102 26 H 3.641709 3.446274 3.333087 3.726189 2.952585 27 H 3.335562 2.545734 2.557488 4.029101 3.694174 28 H 3.591934 3.156846 2.235717 3.198333 2.664201 29 Br 6.060156 5.660207 4.789361 5.565331 4.703269 11 12 13 14 15 11 H 0.000000 12 H 1.781662 0.000000 13 H 3.613808 2.390354 0.000000 14 H 5.428983 4.709022 2.480517 0.000000 15 H 5.852093 5.870662 4.284108 2.480521 0.000000 16 H 4.937746 6.025367 5.853345 5.437091 3.625173 17 H 5.541840 6.361964 5.905037 5.254777 3.310270 18 H 6.022106 6.706248 5.869010 4.709873 2.395159 19 C 3.755024 4.897204 5.801725 6.669662 5.966701 20 C 4.716233 6.099165 6.956074 7.550053 6.412758 21 H 4.719729 6.120852 6.731517 7.055744 5.683777 22 H 4.805834 6.351970 7.509295 8.305310 7.257447 23 H 5.710539 6.986621 7.711728 8.152220 6.880843 24 C 4.379964 5.053136 5.446479 6.054923 5.412761 25 H 5.440126 6.117841 6.439219 6.867572 6.037715 26 H 4.216340 4.566428 5.017423 5.914789 5.718842 27 H 4.405328 4.987729 4.955119 5.191548 4.348262 28 H 2.990336 4.211284 5.510762 6.751263 6.374475 29 Br 5.478745 6.427924 7.742443 8.959524 8.514612 16 17 18 19 20 16 H 0.000000 17 H 1.750909 0.000000 18 H 1.781224 1.765942 0.000000 19 C 4.019137 3.754877 5.211590 0.000000 20 C 3.697453 3.620122 5.092149 1.491402 0.000000 21 H 2.669366 2.821701 4.140617 2.105579 1.093518 22 H 4.312780 4.554274 5.880406 2.141723 1.088120 23 H 4.288684 3.854231 5.477963 2.135677 1.091251 24 C 4.309748 3.468211 5.019215 1.490087 2.588123 25 H 4.856766 3.773831 5.467179 2.130742 2.782107 26 H 5.125413 4.326215 5.736307 2.144164 3.493761 27 H 3.571198 2.566531 4.029337 2.124285 2.967941 28 H 4.539023 4.551597 5.822733 1.069574 2.222542 29 Br 6.647026 6.227853 7.826160 2.704909 3.215880 21 22 23 24 25 21 H 0.000000 22 H 1.774030 0.000000 23 H 1.781585 1.771109 0.000000 24 C 2.976344 3.484943 2.767408 0.000000 25 H 3.283547 3.708163 2.515713 1.090691 0.000000 26 H 3.954749 4.247331 3.725088 1.088163 1.769920 27 H 2.951264 3.961949 3.220018 1.095488 1.771887 28 H 2.816248 2.431386 3.014729 2.226898 3.001072 29 Br 4.280747 3.227172 3.161080 3.214427 3.111408 26 27 28 29 26 H 0.000000 27 H 1.770539 0.000000 28 H 2.437454 2.861873 0.000000 29 Br 3.273550 4.283328 2.694968 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382443 2.487710 0.131571 2 6 0 -2.720588 1.028915 -0.038251 3 6 0 -3.878132 0.631608 -0.702754 4 6 0 -4.208866 -0.712649 -0.852281 5 6 0 -3.361942 -1.678451 -0.309162 6 6 0 -2.199748 -1.328173 0.366843 7 6 0 -1.843482 0.049371 0.517121 8 8 0 -0.765347 0.408523 1.156067 9 6 0 -1.294759 -2.374940 0.956715 10 1 0 -0.386543 -2.510325 0.359106 11 1 0 -0.962378 -2.079973 1.954705 12 1 0 -1.799626 -3.342998 1.017633 13 1 0 -3.616641 -2.730860 -0.409791 14 1 0 -5.113407 -1.004172 -1.374780 15 1 0 -4.536723 1.393992 -1.111662 16 1 0 -2.000042 2.677842 1.137529 17 1 0 -1.598909 2.816690 -0.561146 18 1 0 -3.260294 3.115803 -0.042605 19 6 0 1.204105 0.438308 0.204043 20 6 0 1.563961 1.741513 0.833677 21 1 0 0.637381 2.271535 1.070972 22 1 0 2.128899 1.594114 1.751895 23 1 0 2.160099 2.347283 0.149214 24 6 0 0.779127 0.380422 -1.222982 25 1 0 1.442864 0.986138 -1.841180 26 1 0 0.785786 -0.639733 -1.601580 27 1 0 -0.237409 0.777319 -1.319011 28 1 0 1.260744 -0.459650 0.782360 29 35 0 3.750731 -0.356086 -0.243355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1149848 0.2326836 0.2096020 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.6217066171 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.09D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001729 0.000200 0.001755 Ang= -0.28 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) = -3078.38599606 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000118745 -0.000117145 -0.000023593 2 6 0.001441495 0.000339435 0.000040461 3 6 -0.000075245 -0.000169016 -0.000376110 4 6 0.000123270 -0.000123652 -0.000143792 5 6 -0.000084144 -0.000281603 -0.000453601 6 6 -0.000125133 -0.000039317 -0.000225529 7 6 -0.001272104 0.000621575 0.000284478 8 8 0.000304692 -0.000169458 0.000359022 9 6 -0.000210263 0.000222931 0.000092562 10 1 -0.000258528 0.000024543 -0.000087744 11 1 0.000048987 -0.000193083 0.000043464 12 1 -0.000051255 0.000161138 -0.000049715 13 1 -0.000101657 0.000044869 -0.000084210 14 1 0.000012712 0.000006585 -0.000125298 15 1 0.000196009 -0.000033714 0.000005482 16 1 0.000318979 -0.000199560 0.000083653 17 1 -0.000176212 -0.000224643 0.000406738 18 1 0.000206596 0.000080999 -0.000100890 19 6 0.000654536 -0.001388591 0.000544869 20 6 0.000234413 -0.000098801 -0.000544421 21 1 -0.000416308 0.000251100 0.000167441 22 1 -0.000059606 -0.000002119 0.000024178 23 1 -0.000276516 0.000006432 0.000105063 24 6 0.000583765 -0.000223696 -0.000009776 25 1 -0.000153293 0.000094658 0.000101238 26 1 -0.000112522 0.000131313 0.000001084 27 1 -0.000219080 0.000221365 0.000073708 28 1 -0.000269918 0.000564934 -0.000135134 29 35 -0.000382419 0.000492523 0.000026372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441495 RMS 0.000350086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790460 RMS 0.000290978 Search for a saddle point. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00531 0.00123 0.00787 0.00897 0.01067 Eigenvalues --- 0.01407 0.01468 0.01509 0.01742 0.02060 Eigenvalues --- 0.02100 0.02162 0.02170 0.02177 0.02184 Eigenvalues --- 0.02282 0.02567 0.02646 0.02986 0.03890 Eigenvalues --- 0.04530 0.04831 0.05029 0.05312 0.06759 Eigenvalues --- 0.07062 0.07090 0.07119 0.07133 0.07513 Eigenvalues --- 0.08319 0.09432 0.10949 0.11389 0.12303 Eigenvalues --- 0.15979 0.15989 0.15990 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.17468 0.22076 0.23443 Eigenvalues --- 0.24827 0.24956 0.24992 0.25061 0.30046 Eigenvalues --- 0.31078 0.31651 0.31823 0.32154 0.33976 Eigenvalues --- 0.34094 0.34265 0.34287 0.34319 0.34408 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35201 0.35524 0.38613 Eigenvalues --- 0.39674 0.43894 0.45010 0.46594 0.46960 Eigenvalues --- 0.66130 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.43271 0.38263 0.25878 0.25720 0.24111 D60 D62 D61 D3 D5 1 -0.21156 -0.20899 -0.20026 0.18742 0.17991 RFO step: Lambda0=3.623525862D-06 Lambda=-1.76590737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02637075 RMS(Int)= 0.00050187 Iteration 2 RMS(Cart)= 0.00054398 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84795 -0.00037 0.00000 -0.00198 -0.00198 2.84597 R2 2.06520 -0.00014 0.00000 0.00025 0.00025 2.06544 R3 2.07182 -0.00032 0.00000 -0.00131 -0.00131 2.07051 R4 2.06617 0.00019 0.00000 0.00046 0.00046 2.06663 R5 2.63163 -0.00041 0.00000 -0.00127 -0.00127 2.63036 R6 2.69725 0.00173 0.00000 0.00510 0.00510 2.70236 R7 2.63125 -0.00030 0.00000 -0.00018 -0.00018 2.63107 R8 2.05466 0.00017 0.00000 0.00047 0.00047 2.05514 R9 2.63549 0.00028 0.00000 0.00021 0.00021 2.63570 R10 2.04945 -0.00005 0.00000 -0.00013 -0.00013 2.04932 R11 2.62554 -0.00010 0.00000 0.00034 0.00034 2.62589 R12 2.05500 -0.00009 0.00000 -0.00026 -0.00026 2.05473 R13 2.70379 -0.00074 0.00000 -0.00285 -0.00285 2.70093 R14 2.84256 0.00041 0.00000 0.00153 0.00153 2.84409 R15 2.46362 -0.00026 0.00000 -0.00042 -0.00042 2.46320 R16 4.13413 -0.00012 0.00000 0.00459 0.00459 4.13872 R17 4.40987 0.00008 0.00000 -0.00388 -0.00387 4.40600 R18 4.22489 0.00017 0.00000 0.02146 0.02145 4.24635 R19 2.07037 0.00013 0.00000 0.00076 0.00076 2.07113 R20 2.06445 0.00007 0.00000 -0.00002 -0.00002 2.06443 R21 2.06641 -0.00010 0.00000 -0.00028 -0.00028 2.06613 R22 2.81834 0.00030 0.00000 -0.00033 -0.00034 2.81800 R23 2.81586 0.00025 0.00000 0.00050 0.00050 2.81635 R24 2.02120 -0.00032 0.00000 -0.00005 -0.00003 2.02117 R25 5.11154 0.00045 0.00000 0.00964 0.00963 5.12117 R26 2.06645 -0.00027 0.00000 -0.00076 -0.00076 2.06569 R27 2.05625 0.00005 0.00000 0.00007 0.00007 2.05632 R28 2.06217 -0.00006 0.00000 -0.00019 -0.00019 2.06197 R29 2.06111 0.00003 0.00000 0.00004 0.00004 2.06114 R30 2.05633 0.00005 0.00000 0.00012 0.00012 2.05645 R31 2.07017 -0.00030 0.00000 -0.00103 -0.00103 2.06914 R32 5.09275 0.00017 0.00000 0.00181 0.00182 5.09457 A1 1.92905 -0.00000 0.00000 0.00146 0.00146 1.93051 A2 1.96017 -0.00044 0.00000 -0.00281 -0.00281 1.95736 A3 1.93688 0.00012 0.00000 0.00045 0.00045 1.93732 A4 1.85388 0.00022 0.00000 -0.00070 -0.00070 1.85318 A5 1.90459 -0.00007 0.00000 -0.00057 -0.00057 1.90402 A6 1.87630 0.00017 0.00000 0.00217 0.00217 1.87847 A7 2.11347 -0.00067 0.00000 -0.00243 -0.00245 2.11102 A8 2.07438 0.00045 0.00000 0.00093 0.00092 2.07530 A9 2.09516 0.00022 0.00000 0.00134 0.00133 2.09649 A10 2.12247 -0.00028 0.00000 -0.00168 -0.00168 2.12079 A11 2.07475 0.00025 0.00000 0.00168 0.00167 2.07642 A12 2.08596 0.00003 0.00000 -0.00000 -0.00000 2.08596 A13 2.07430 0.00006 0.00000 0.00014 0.00014 2.07444 A14 2.10523 -0.00015 0.00000 -0.00097 -0.00098 2.10426 A15 2.10361 0.00009 0.00000 0.00084 0.00084 2.10446 A16 2.12100 0.00040 0.00000 0.00195 0.00195 2.12295 A17 2.08509 -0.00009 0.00000 -0.00021 -0.00021 2.08488 A18 2.07708 -0.00030 0.00000 -0.00173 -0.00173 2.07534 A19 2.09684 -0.00016 0.00000 -0.00123 -0.00123 2.09561 A20 2.11603 0.00049 0.00000 0.00202 0.00202 2.11805 A21 2.07031 -0.00034 0.00000 -0.00078 -0.00078 2.06953 A22 2.05654 -0.00024 0.00000 -0.00050 -0.00050 2.05604 A23 2.10578 0.00179 0.00000 0.00643 0.00643 2.11221 A24 2.12073 -0.00155 0.00000 -0.00593 -0.00593 2.11480 A25 2.13525 -0.00004 0.00000 0.00586 0.00583 2.14108 A26 2.34502 0.00022 0.00000 0.01219 0.01217 2.35719 A27 2.16584 -0.00011 0.00000 -0.00192 -0.00192 2.16392 A28 0.96688 0.00001 0.00000 -0.00109 -0.00110 0.96578 A29 1.32758 -0.00009 0.00000 -0.00167 -0.00169 1.32589 A30 1.95070 0.00022 0.00000 0.00204 0.00204 1.95274 A31 1.93199 -0.00014 0.00000 -0.00174 -0.00174 1.93025 A32 1.93921 0.00006 0.00000 0.00060 0.00060 1.93980 A33 1.85401 -0.00005 0.00000 0.00023 0.00023 1.85424 A34 1.87940 -0.00008 0.00000 -0.00079 -0.00079 1.87861 A35 1.90563 -0.00003 0.00000 -0.00037 -0.00037 1.90526 A36 1.61621 -0.00002 0.00000 -0.00185 -0.00185 1.61435 A37 1.73096 0.00002 0.00000 -0.00474 -0.00474 1.72621 A38 2.72766 0.00010 0.00000 0.00568 0.00568 2.73334 A39 2.10258 0.00017 0.00000 0.00114 0.00113 2.10371 A40 2.08583 -0.00004 0.00000 -0.00081 -0.00082 2.08501 A41 1.67025 -0.00004 0.00000 0.00057 0.00056 1.67081 A42 2.09475 -0.00013 0.00000 -0.00035 -0.00034 2.09441 A43 1.66966 -0.00011 0.00000 0.00028 0.00028 1.66994 A44 1.88672 -0.00003 0.00000 -0.00244 -0.00245 1.88427 A45 1.94245 -0.00006 0.00000 0.00027 0.00027 1.94272 A46 1.93059 -0.00001 0.00000 0.00039 0.00039 1.93098 A47 1.89913 0.00006 0.00000 -0.00027 -0.00027 1.89886 A48 1.90704 0.00009 0.00000 0.00195 0.00196 1.90900 A49 1.89744 -0.00005 0.00000 0.00013 0.00013 1.89756 A50 1.70146 0.00006 0.00000 0.00190 0.00189 1.70336 A51 1.92589 -0.00010 0.00000 -0.00087 -0.00087 1.92501 A52 1.94752 -0.00006 0.00000 -0.00019 -0.00019 1.94733 A53 1.91190 0.00022 0.00000 0.00091 0.00091 1.91281 A54 1.89623 -0.00004 0.00000 -0.00085 -0.00085 1.89537 A55 1.88999 0.00001 0.00000 0.00048 0.00048 1.89047 A56 1.89108 -0.00002 0.00000 0.00056 0.00056 1.89164 A57 2.65945 0.00008 0.00000 -0.00291 -0.00292 2.65653 D1 2.41352 -0.00029 0.00000 -0.06947 -0.06946 2.34406 D2 -0.70822 -0.00017 0.00000 -0.06005 -0.06006 -0.76828 D3 -1.80275 -0.00029 0.00000 -0.07119 -0.07119 -1.87394 D4 1.35869 -0.00017 0.00000 -0.06178 -0.06179 1.29690 D5 0.29798 -0.00029 0.00000 -0.07002 -0.07002 0.22796 D6 -2.82377 -0.00017 0.00000 -0.06061 -0.06062 -2.88438 D7 -3.12842 0.00016 0.00000 0.01080 0.01079 -3.11763 D8 0.01176 0.00008 0.00000 0.00701 0.00701 0.01877 D9 -0.00690 0.00005 0.00000 0.00127 0.00126 -0.00564 D10 3.13328 -0.00004 0.00000 -0.00252 -0.00252 3.13076 D11 3.11964 -0.00014 0.00000 -0.00970 -0.00971 3.10993 D12 -0.00459 -0.00011 0.00000 -0.00936 -0.00937 -0.01395 D13 -0.00232 -0.00002 0.00000 -0.00034 -0.00034 -0.00266 D14 -3.12655 0.00002 0.00000 -0.00000 0.00000 -3.12654 D15 0.01113 -0.00004 0.00000 -0.00150 -0.00150 0.00962 D16 -3.13918 -0.00003 0.00000 -0.00096 -0.00096 -3.14013 D17 -3.12905 0.00004 0.00000 0.00230 0.00230 -3.12675 D18 0.00384 0.00006 0.00000 0.00285 0.00284 0.00668 D19 -0.00607 0.00001 0.00000 0.00080 0.00081 -0.00527 D20 3.12901 0.00004 0.00000 0.00204 0.00204 3.13105 D21 -3.13896 -0.00001 0.00000 0.00027 0.00027 -3.13869 D22 -0.00388 0.00003 0.00000 0.00151 0.00151 -0.00238 D23 -0.00307 0.00002 0.00000 0.00008 0.00008 -0.00299 D24 3.13564 0.00006 0.00000 0.00450 0.00451 3.14015 D25 -3.13818 -0.00002 0.00000 -0.00115 -0.00115 -3.13934 D26 0.00053 0.00002 0.00000 0.00327 0.00327 0.00380 D27 0.00720 -0.00002 0.00000 -0.00032 -0.00033 0.00687 D28 3.13126 -0.00002 0.00000 -0.00053 -0.00053 3.13073 D29 -3.13159 -0.00005 0.00000 -0.00464 -0.00463 -3.13623 D30 -0.00752 -0.00005 0.00000 -0.00485 -0.00484 -0.01237 D31 1.83134 0.00018 0.00000 -0.02237 -0.02237 1.80897 D32 -2.38892 0.00017 0.00000 -0.02192 -0.02192 -2.41084 D33 -0.26850 0.00009 0.00000 -0.02317 -0.02317 -0.29167 D34 -1.31309 0.00022 0.00000 -0.01801 -0.01801 -1.33110 D35 0.74983 0.00021 0.00000 -0.01756 -0.01756 0.73228 D36 2.87026 0.00012 0.00000 -0.01881 -0.01881 2.85144 D37 -1.71132 -0.00029 0.00000 -0.01674 -0.01679 -1.72811 D38 -0.46722 -0.00023 0.00000 -0.00941 -0.00939 -0.47662 D39 -2.29606 -0.00016 0.00000 -0.01597 -0.01593 -2.31199 D40 1.44829 -0.00026 0.00000 -0.01645 -0.01650 1.43179 D41 2.69238 -0.00021 0.00000 -0.00912 -0.00910 2.68328 D42 0.86355 -0.00014 0.00000 -0.01568 -0.01564 0.84791 D43 2.40092 0.00024 0.00000 0.01599 0.01600 2.41692 D44 0.28150 0.00007 0.00000 0.01595 0.01594 0.29744 D45 -1.95332 0.00017 0.00000 0.01808 0.01810 -1.93522 D46 0.22541 -0.00005 0.00000 0.00342 0.00341 0.22883 D47 -1.89401 -0.00022 0.00000 0.00337 0.00336 -1.89065 D48 2.15436 -0.00011 0.00000 0.00551 0.00551 2.15987 D49 -2.11954 0.00014 0.00000 -0.00695 -0.00698 -2.12652 D50 -0.31218 -0.00001 0.00000 -0.00500 -0.00500 -0.31718 D51 0.05187 -0.00003 0.00000 -0.00693 -0.00693 0.04494 D52 1.81137 0.00009 0.00000 0.01044 0.01043 1.82180 D53 -0.53751 -0.00009 0.00000 -0.00300 -0.00297 -0.54048 D54 -0.42579 0.00003 0.00000 -0.00582 -0.00581 -0.43160 D55 1.65884 0.00005 0.00000 -0.00753 -0.00753 1.65131 D56 -2.51307 -0.00005 0.00000 -0.00693 -0.00692 -2.51999 D57 1.35857 0.00007 0.00000 -0.01232 -0.01231 1.34626 D58 -2.83998 0.00009 0.00000 -0.01403 -0.01403 -2.85401 D59 -0.72870 -0.00001 0.00000 -0.01342 -0.01342 -0.74212 D60 -1.79192 -0.00018 0.00000 -0.01517 -0.01516 -1.80708 D61 0.29271 -0.00016 0.00000 -0.01688 -0.01688 0.27583 D62 2.40399 -0.00026 0.00000 -0.01628 -0.01627 2.38772 D63 3.10405 -0.00005 0.00000 -0.01141 -0.01140 3.09265 D64 -1.09451 -0.00003 0.00000 -0.01312 -0.01312 -1.10762 D65 1.01677 -0.00013 0.00000 -0.01251 -0.01251 1.00426 D66 2.50919 0.00003 0.00000 0.02421 0.02420 2.53339 D67 -1.66406 -0.00013 0.00000 0.02241 0.02240 -1.64165 D68 0.43001 -0.00005 0.00000 0.02359 0.02358 0.45359 D69 0.78946 -0.00000 0.00000 0.02906 0.02906 0.81851 D70 2.89940 -0.00017 0.00000 0.02725 0.02725 2.92665 D71 -1.28973 -0.00009 0.00000 0.02844 0.02844 -1.26129 D72 -2.34319 0.00025 0.00000 0.03192 0.03192 -2.31127 D73 -0.23325 0.00009 0.00000 0.03012 0.03012 -0.20313 D74 1.86081 0.00017 0.00000 0.03130 0.03131 1.89212 D75 -0.95635 0.00008 0.00000 0.02798 0.02798 -0.92836 D76 1.15359 -0.00009 0.00000 0.02618 0.02618 1.17978 D77 -3.03553 -0.00001 0.00000 0.02736 0.02736 -3.00816 D78 3.07669 0.00001 0.00000 0.00205 0.00204 3.07873 D79 0.40079 -0.00005 0.00000 0.00642 0.00643 0.40721 D80 -1.71100 0.00000 0.00000 0.00771 0.00771 -1.70329 D81 2.50285 -0.00003 0.00000 0.00658 0.00658 2.50943 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.134765 0.001800 NO RMS Displacement 0.026349 0.001200 NO Predicted change in Energy=-9.026524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026942 0.016404 -0.007584 2 6 0 0.025688 0.015007 1.498438 3 6 0 1.217694 -0.036926 2.215295 4 6 0 1.229075 -0.067228 3.607223 5 6 0 0.013321 -0.056467 4.290717 6 6 0 -1.201155 -0.010189 3.617084 7 6 0 -1.226635 0.031527 2.188648 8 8 0 -2.353719 0.063182 1.534652 9 6 0 -2.509443 -0.000685 4.360994 10 1 0 -2.960436 0.998005 4.381550 11 1 0 -3.235131 -0.653588 3.870544 12 1 0 -2.376675 -0.325574 5.396482 13 1 0 0.010627 -0.089866 5.377518 14 1 0 2.166924 -0.106273 4.150316 15 1 0 2.159058 -0.058994 1.671173 16 1 0 -0.718084 -0.683991 -0.393588 17 1 0 -0.233784 0.997449 -0.419966 18 1 0 1.011000 -0.256463 -0.398940 19 6 0 -3.483846 1.911791 1.215176 20 6 0 -3.801315 1.550692 -0.196406 21 1 0 -3.030743 0.860286 -0.549193 22 1 0 -4.770710 1.062051 -0.271145 23 1 0 -3.807651 2.439926 -0.828724 24 6 0 -2.407405 2.896055 1.521183 25 1 0 -2.508128 3.776669 0.885554 26 1 0 -2.439439 3.213511 2.561582 27 1 0 -1.429578 2.442610 1.328466 28 1 0 -4.043082 1.466325 2.010642 29 35 0 -5.535837 3.656151 1.516302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506023 0.000000 3 C 2.522286 1.391926 0.000000 4 C 3.810373 2.429377 1.392304 0.000000 5 C 4.298940 2.793221 2.399640 1.394754 0.000000 6 C 3.827159 2.448355 2.795811 2.430919 1.389559 7 C 2.528856 1.430026 2.445432 2.837713 2.442116 8 O 2.836939 2.380170 3.637071 4.141131 3.634982 9 C 5.051535 3.823789 4.300801 3.814330 2.524359 10 H 5.399302 4.265625 4.818767 4.391618 3.156484 11 H 5.111740 4.087401 4.790383 4.510243 3.329496 12 H 5.924378 4.591524 4.808613 4.033562 2.647115 13 H 5.386175 3.880527 3.385183 2.149203 1.087317 14 H 4.677895 3.410580 2.156421 1.084452 2.158750 15 H 2.714743 2.141631 1.087531 2.147843 3.386179 16 H 1.092985 2.149781 3.312432 4.492028 4.782411 17 H 1.095668 2.170896 3.181402 4.414945 4.833460 18 H 1.093611 2.155128 2.631567 4.016554 4.798775 19 C 4.172920 3.999357 5.186734 5.643583 5.056003 20 C 4.128588 4.458337 5.790275 6.510766 6.104808 21 H 3.217906 3.774793 5.147485 6.023464 5.790638 22 H 4.917347 5.218540 6.576558 7.232871 6.704373 23 H 4.609971 5.098079 6.376123 7.164639 6.858607 24 C 4.068852 3.771060 4.714394 5.133867 4.716738 25 H 4.622107 4.576675 5.494859 6.012463 5.713648 26 H 4.785932 4.175830 4.905087 5.031362 4.438321 27 H 3.129370 2.835480 3.733981 4.308184 4.135490 28 H 4.768710 4.350122 5.475163 5.718084 4.896125 29 Br 6.820154 6.647467 7.729010 7.999971 7.230081 6 7 8 9 10 6 C 0.000000 7 C 1.429273 0.000000 8 O 2.381242 1.303469 0.000000 9 C 1.505028 2.523039 2.831350 0.000000 10 H 2.167010 2.957865 3.057258 1.095992 0.000000 11 H 2.148317 2.707807 2.597506 1.092450 1.750527 12 H 2.155823 3.426415 3.881416 1.093350 1.767123 13 H 2.138666 3.422637 4.514552 2.718828 3.317022 14 H 3.411382 3.922164 5.225574 4.682301 5.250021 15 H 3.883296 3.426206 4.516494 5.388269 5.888346 16 H 4.095468 2.727367 2.636603 5.126590 5.537075 17 H 4.271875 2.953577 3.031090 5.388179 5.521701 18 H 4.591593 3.433009 3.893877 5.925868 6.340274 19 C 3.830646 3.094841 2.190116 3.808307 3.336898 20 C 4.872360 3.824306 2.702736 4.984536 4.687240 21 H 4.632816 3.381926 2.331554 5.012281 4.933167 22 H 5.386070 4.435429 3.178126 5.263027 4.992871 23 H 5.706322 4.643982 3.653544 5.880060 5.472099 24 C 3.780753 3.169423 2.833413 4.057837 3.477088 25 H 4.848683 4.167297 3.772951 5.132942 4.488602 26 H 3.611049 3.425638 3.314590 3.684269 2.914136 27 H 3.362466 2.567960 2.560903 4.041290 3.708333 28 H 3.582918 3.165866 2.247070 3.166753 2.648141 29 Br 6.053496 5.670906 4.799546 5.533877 4.680607 11 12 13 14 15 11 H 0.000000 12 H 1.781300 0.000000 13 H 3.622665 2.398986 0.000000 14 H 5.436914 4.716495 2.481111 0.000000 15 H 5.855600 5.875532 4.284123 2.479606 0.000000 16 H 4.951694 6.033598 5.847194 5.413326 3.596082 17 H 5.490217 6.338252 5.903627 5.279117 3.348824 18 H 6.034552 6.713273 5.864807 4.696216 2.375373 19 C 3.700542 4.869800 5.791638 6.679733 5.994522 20 C 4.660418 6.068803 6.949170 7.566994 6.450192 21 H 4.676287 6.097960 6.728940 7.073568 5.719190 22 H 4.738671 6.307052 7.489693 8.309336 7.283614 23 H 5.655151 6.960523 7.713400 8.183491 6.935107 24 C 4.336426 5.039621 5.443705 6.070486 5.441268 25 H 5.391278 6.098701 6.439873 6.898697 6.091973 26 H 4.159442 4.534944 4.984438 5.896068 5.713868 27 H 4.394158 5.010848 4.988231 5.233973 4.387913 28 H 2.933607 4.177526 5.494556 6.753921 6.395966 29 Br 5.423058 6.394548 7.726895 8.968077 8.546210 16 17 18 19 20 16 H 0.000000 17 H 1.749995 0.000000 18 H 1.781162 1.766982 0.000000 19 C 4.120151 3.751347 5.245029 0.000000 20 C 3.813003 3.617088 5.144434 1.491222 0.000000 21 H 2.785210 2.803301 4.195878 2.103321 1.093114 22 H 4.414457 4.539826 5.931524 2.141781 1.088156 23 H 4.415159 3.875609 5.538468 2.135721 1.091149 24 C 4.397372 3.478130 5.030977 1.490349 2.589034 25 H 4.973726 3.821137 5.504575 2.130362 2.792480 26 H 5.185230 4.320355 5.719347 2.144311 3.496594 27 H 3.639687 2.564259 4.028070 2.124763 2.957345 28 H 4.632471 4.542956 5.858141 1.069557 2.221853 29 Br 6.759827 6.239358 7.863700 2.710007 3.221009 21 22 23 24 25 21 H 0.000000 22 H 1.773557 0.000000 23 H 1.782410 1.771135 0.000000 24 C 2.969741 3.487294 2.773230 0.000000 25 H 3.291947 3.718384 2.532665 1.090711 0.000000 26 H 3.945152 4.252993 3.736926 1.088226 1.769445 27 H 2.931396 3.953209 3.210718 1.094942 1.771766 28 H 2.818664 2.428875 3.010868 2.226912 2.993258 29 Br 4.284697 3.241873 3.156735 3.219450 3.095059 26 27 28 29 26 H 0.000000 27 H 1.770504 0.000000 28 H 2.434720 2.872090 0.000000 29 Br 3.297912 4.285946 2.695928 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433654 2.484581 0.121352 2 6 0 -2.743587 1.020425 -0.046853 3 6 0 -3.898164 0.603853 -0.703268 4 6 0 -4.210341 -0.746026 -0.840679 5 6 0 -3.346596 -1.695603 -0.295164 6 6 0 -2.185470 -1.326233 0.372837 7 6 0 -1.848120 0.055664 0.512030 8 8 0 -0.770610 0.426646 1.144782 9 6 0 -1.258816 -2.356213 0.960683 10 1 0 -0.361619 -2.496205 0.346973 11 1 0 -0.908681 -2.040307 1.946105 12 1 0 -1.753903 -3.326956 1.049912 13 1 0 -3.586006 -2.752148 -0.388186 14 1 0 -5.113468 -1.053471 -1.356310 15 1 0 -4.571200 1.353784 -1.112350 16 1 0 -2.114394 2.695108 1.145250 17 1 0 -1.612974 2.810276 -0.527412 18 1 0 -3.306561 3.099614 -0.114771 19 6 0 1.206402 0.445795 0.202623 20 6 0 1.566026 1.748603 0.832785 21 1 0 0.638599 2.282055 1.056853 22 1 0 2.118073 1.600941 1.758811 23 1 0 2.174206 2.349038 0.154405 24 6 0 0.782250 0.386676 -1.224871 25 1 0 1.464074 0.968322 -1.846527 26 1 0 0.763022 -0.636658 -1.594536 27 1 0 -0.222452 0.809747 -1.327258 28 1 0 1.265179 -0.452171 0.780683 29 35 0 3.757526 -0.352951 -0.242250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1175959 0.2318441 0.2088855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1041.7904964706 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.09D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003100 -0.000159 -0.002194 Ang= 0.44 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) = -3078.38609968 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 -0.000156742 0.000379713 -0.000198762 2 6 -0.000178736 -0.000378217 0.000152369 3 6 -0.000315986 -0.000348213 0.000006999 4 6 -0.000064379 -0.000008769 0.000263889 5 6 0.000026201 -0.000283333 0.000048024 6 6 0.000379196 0.000514870 0.000370007 7 6 -0.000576736 0.000884107 0.000443813 8 8 0.000813115 -0.000042872 -0.001507392 9 6 0.000038461 -0.000065234 0.000021374 10 1 -0.000002325 -0.000116447 -0.000188654 11 1 0.000104695 -0.000159124 0.000102957 12 1 0.000054150 0.000183831 0.000091720 13 1 0.000036999 -0.000009784 0.000066640 14 1 -0.000028558 0.000019714 0.000041910 15 1 -0.000074142 0.000048081 -0.000003855 16 1 0.000116037 -0.000220595 -0.000141335 17 1 -0.000190361 -0.000090460 0.000011041 18 1 -0.000072286 0.000048553 0.000021815 19 6 0.000877740 -0.001419754 0.000610694 20 6 0.000174144 0.000011061 -0.000261296 21 1 -0.000206130 0.000092962 -0.000092139 22 1 -0.000077167 0.000070842 0.000057837 23 1 -0.000153911 0.000016166 0.000063925 24 6 0.000210832 -0.000027667 -0.000059855 25 1 -0.000102850 0.000048253 0.000042687 26 1 -0.000112288 0.000122478 -0.000017211 27 1 -0.000075129 0.000034341 0.000021484 28 1 -0.000164236 0.000359597 -0.000013390 29 35 -0.000279609 0.000335900 0.000044702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507392 RMS 0.000333627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961617 RMS 0.000173454 Search for a saddle point. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00531 0.00055 0.00787 0.00885 0.01050 Eigenvalues --- 0.01369 0.01442 0.01508 0.01743 0.02063 Eigenvalues --- 0.02100 0.02162 0.02170 0.02177 0.02184 Eigenvalues --- 0.02281 0.02558 0.02641 0.02965 0.03882 Eigenvalues --- 0.04529 0.04824 0.05028 0.05312 0.06755 Eigenvalues --- 0.07062 0.07091 0.07119 0.07133 0.07510 Eigenvalues --- 0.08318 0.09426 0.10948 0.11391 0.12299 Eigenvalues --- 0.15979 0.15988 0.15989 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.17463 0.22076 0.23447 Eigenvalues --- 0.24827 0.24956 0.24991 0.25122 0.30045 Eigenvalues --- 0.31065 0.31652 0.31824 0.32142 0.33975 Eigenvalues --- 0.34094 0.34265 0.34287 0.34319 0.34408 Eigenvalues --- 0.34572 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35201 0.35524 0.38614 Eigenvalues --- 0.39684 0.43897 0.45010 0.46594 0.46960 Eigenvalues --- 0.66129 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.43035 0.38215 0.29530 0.29325 0.27697 D60 D62 D61 R17 D31 1 -0.22606 -0.22361 -0.21616 -0.12354 -0.11880 RFO step: Lambda0=2.822041275D-05 Lambda=-1.96391852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04141743 RMS(Int)= 0.00250377 Iteration 2 RMS(Cart)= 0.00261794 RMS(Int)= 0.00003602 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00003532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84597 0.00031 0.00000 0.00095 0.00095 2.84692 R2 2.06544 0.00011 0.00000 0.00251 0.00251 2.06796 R3 2.07051 -0.00004 0.00000 -0.00110 -0.00110 2.06941 R4 2.06663 -0.00008 0.00000 -0.00086 -0.00086 2.06576 R5 2.63036 -0.00006 0.00000 -0.00162 -0.00162 2.62874 R6 2.70236 -0.00067 0.00000 -0.00156 -0.00156 2.70080 R7 2.63107 0.00025 0.00000 0.00272 0.00272 2.63379 R8 2.05514 -0.00006 0.00000 -0.00038 -0.00038 2.05476 R9 2.63570 -0.00025 0.00000 -0.00180 -0.00180 2.63390 R10 2.04932 -0.00000 0.00000 -0.00001 -0.00001 2.04931 R11 2.62589 -0.00007 0.00000 0.00071 0.00071 2.62659 R12 2.05473 0.00007 0.00000 0.00059 0.00059 2.05532 R13 2.70093 0.00057 0.00000 0.00295 0.00295 2.70389 R14 2.84409 -0.00016 0.00000 -0.00096 -0.00096 2.84313 R15 2.46320 -0.00023 0.00000 -0.00367 -0.00367 2.45953 R16 4.13872 -0.00041 0.00000 0.04425 0.04416 4.18288 R17 4.40600 0.00006 0.00000 0.00362 0.00362 4.40962 R18 4.24635 -0.00007 0.00000 0.03511 0.03513 4.28147 R19 2.07113 -0.00011 0.00000 -0.00021 -0.00021 2.07091 R20 2.06443 -0.00002 0.00000 -0.00027 -0.00027 2.06417 R21 2.06613 0.00004 0.00000 0.00038 0.00038 2.06651 R22 2.81800 0.00022 0.00000 -0.00169 -0.00165 2.81635 R23 2.81635 0.00006 0.00000 -0.00116 -0.00116 2.81520 R24 2.02117 -0.00015 0.00000 -0.00014 -0.00013 2.02104 R25 5.12117 0.00036 0.00000 -0.02709 -0.02708 5.09409 R26 2.06569 -0.00006 0.00000 -0.00023 -0.00019 2.06549 R27 2.05632 0.00003 0.00000 0.00011 0.00011 2.05643 R28 2.06197 -0.00002 0.00000 -0.00020 -0.00020 2.06178 R29 2.06114 0.00002 0.00000 0.00019 0.00019 2.06134 R30 2.05645 0.00002 0.00000 0.00010 0.00010 2.05655 R31 2.06914 -0.00009 0.00000 -0.00053 -0.00053 2.06861 R32 5.09457 0.00008 0.00000 -0.00846 -0.00846 5.08610 A1 1.93051 0.00013 0.00000 0.00485 0.00485 1.93536 A2 1.95736 0.00001 0.00000 0.00085 0.00085 1.95821 A3 1.93732 -0.00002 0.00000 -0.00127 -0.00127 1.93605 A4 1.85318 -0.00005 0.00000 -0.00515 -0.00515 1.84803 A5 1.90402 -0.00013 0.00000 -0.00393 -0.00392 1.90009 A6 1.87847 0.00005 0.00000 0.00433 0.00433 1.88280 A7 2.11102 0.00042 0.00000 0.00605 0.00605 2.11708 A8 2.07530 -0.00033 0.00000 -0.00594 -0.00594 2.06936 A9 2.09649 -0.00009 0.00000 -0.00010 -0.00010 2.09639 A10 2.12079 0.00021 0.00000 0.00163 0.00163 2.12242 A11 2.07642 -0.00015 0.00000 -0.00111 -0.00112 2.07531 A12 2.08596 -0.00006 0.00000 -0.00049 -0.00050 2.08546 A13 2.07444 -0.00005 0.00000 -0.00096 -0.00096 2.07348 A14 2.10426 0.00008 0.00000 0.00100 0.00099 2.10525 A15 2.10446 -0.00002 0.00000 -0.00002 -0.00002 2.10443 A16 2.12295 -0.00017 0.00000 -0.00058 -0.00058 2.12237 A17 2.08488 0.00005 0.00000 -0.00016 -0.00016 2.08472 A18 2.07534 0.00013 0.00000 0.00073 0.00073 2.07607 A19 2.09561 0.00013 0.00000 0.00106 0.00106 2.09667 A20 2.11805 -0.00022 0.00000 -0.00229 -0.00230 2.11575 A21 2.06953 0.00009 0.00000 0.00124 0.00123 2.07076 A22 2.05604 -0.00002 0.00000 -0.00105 -0.00105 2.05499 A23 2.11221 -0.00094 0.00000 -0.01078 -0.01078 2.10143 A24 2.11480 0.00096 0.00000 0.01179 0.01179 2.12659 A25 2.14108 -0.00019 0.00000 0.00241 0.00251 2.14359 A26 2.35719 0.00009 0.00000 0.02429 0.02426 2.38145 A27 2.16392 -0.00024 0.00000 -0.01270 -0.01244 2.15148 A28 0.96578 0.00010 0.00000 -0.00719 -0.00716 0.95861 A29 1.32589 0.00008 0.00000 -0.00872 -0.00870 1.31719 A30 1.95274 -0.00007 0.00000 -0.00032 -0.00032 1.95242 A31 1.93025 -0.00003 0.00000 -0.00135 -0.00135 1.92889 A32 1.93980 -0.00000 0.00000 0.00024 0.00024 1.94004 A33 1.85424 0.00006 0.00000 0.00160 0.00160 1.85585 A34 1.87861 0.00003 0.00000 -0.00058 -0.00058 1.87802 A35 1.90526 0.00003 0.00000 0.00051 0.00051 1.90576 A36 1.61435 -0.00001 0.00000 -0.00573 -0.00578 1.60858 A37 1.72621 0.00004 0.00000 -0.01305 -0.01305 1.71317 A38 2.73334 0.00006 0.00000 0.00683 0.00685 2.74019 A39 2.10371 0.00002 0.00000 0.00026 0.00016 2.10388 A40 2.08501 0.00002 0.00000 -0.00098 -0.00108 2.08392 A41 1.67081 -0.00003 0.00000 0.00598 0.00599 1.67680 A42 2.09441 -0.00004 0.00000 0.00096 0.00091 2.09532 A43 1.66994 -0.00008 0.00000 0.00652 0.00652 1.67647 A44 1.88427 0.00007 0.00000 -0.00392 -0.00392 1.88035 A45 1.94272 -0.00012 0.00000 -0.00075 -0.00071 1.94201 A46 1.93098 -0.00002 0.00000 0.00069 0.00065 1.93163 A47 1.89886 0.00008 0.00000 -0.00010 -0.00014 1.89872 A48 1.90900 0.00001 0.00000 0.00362 0.00365 1.91265 A49 1.89756 -0.00001 0.00000 0.00053 0.00053 1.89809 A50 1.70336 -0.00014 0.00000 0.01113 0.01106 1.71442 A51 1.92501 -0.00008 0.00000 -0.00075 -0.00075 1.92427 A52 1.94733 -0.00002 0.00000 0.00016 0.00016 1.94749 A53 1.91281 0.00005 0.00000 -0.00215 -0.00215 1.91066 A54 1.89537 -0.00003 0.00000 -0.00064 -0.00064 1.89473 A55 1.89047 0.00005 0.00000 0.00192 0.00192 1.89238 A56 1.89164 0.00004 0.00000 0.00157 0.00157 1.89321 A57 2.65653 -0.00000 0.00000 -0.00251 -0.00260 2.65393 D1 2.34406 -0.00018 0.00000 -0.14962 -0.14962 2.19444 D2 -0.76828 -0.00022 0.00000 -0.15009 -0.15009 -0.91837 D3 -1.87394 -0.00014 0.00000 -0.15232 -0.15232 -2.02626 D4 1.29690 -0.00018 0.00000 -0.15278 -0.15278 1.14412 D5 0.22796 -0.00008 0.00000 -0.14709 -0.14709 0.08087 D6 -2.88438 -0.00012 0.00000 -0.14755 -0.14755 -3.03193 D7 -3.11763 -0.00006 0.00000 -0.00324 -0.00325 -3.12087 D8 0.01877 -0.00001 0.00000 0.00260 0.00260 0.02137 D9 -0.00564 -0.00003 0.00000 -0.00287 -0.00287 -0.00851 D10 3.13076 0.00003 0.00000 0.00298 0.00297 3.13373 D11 3.10993 0.00007 0.00000 0.00359 0.00360 3.11353 D12 -0.01395 0.00009 0.00000 0.00576 0.00575 -0.00821 D13 -0.00266 0.00002 0.00000 0.00303 0.00303 0.00037 D14 -3.12654 0.00005 0.00000 0.00520 0.00518 -3.12136 D15 0.00962 0.00002 0.00000 0.00121 0.00121 0.01083 D16 -3.14013 0.00003 0.00000 0.00282 0.00283 -3.13731 D17 -3.12675 -0.00004 0.00000 -0.00466 -0.00467 -3.13141 D18 0.00668 -0.00003 0.00000 -0.00305 -0.00305 0.00363 D19 -0.00527 0.00000 0.00000 0.00023 0.00023 -0.00504 D20 3.13105 -0.00002 0.00000 -0.00180 -0.00180 3.12925 D21 -3.13869 -0.00001 0.00000 -0.00139 -0.00139 -3.14009 D22 -0.00238 -0.00003 0.00000 -0.00342 -0.00342 -0.00580 D23 -0.00299 -0.00001 0.00000 0.00005 0.00005 -0.00294 D24 3.14015 -0.00007 0.00000 -0.00619 -0.00619 3.13396 D25 -3.13934 0.00001 0.00000 0.00207 0.00207 -3.13726 D26 0.00380 -0.00005 0.00000 -0.00417 -0.00417 -0.00036 D27 0.00687 -0.00000 0.00000 -0.00165 -0.00165 0.00522 D28 3.13073 -0.00005 0.00000 -0.00406 -0.00408 3.12665 D29 -3.13623 0.00006 0.00000 0.00442 0.00443 -3.13180 D30 -0.01237 0.00001 0.00000 0.00200 0.00200 -0.01037 D31 1.80897 0.00022 0.00000 -0.00420 -0.00420 1.80477 D32 -2.41084 0.00022 0.00000 -0.00328 -0.00328 -2.41412 D33 -0.29167 0.00023 0.00000 -0.00340 -0.00340 -0.29507 D34 -1.33110 0.00016 0.00000 -0.01035 -0.01035 -1.34144 D35 0.73228 0.00016 0.00000 -0.00943 -0.00943 0.72285 D36 2.85144 0.00017 0.00000 -0.00955 -0.00955 2.84190 D37 -1.72811 -0.00023 0.00000 -0.03210 -0.03212 -1.76023 D38 -0.47662 -0.00021 0.00000 -0.03219 -0.03229 -0.50891 D39 -2.31199 -0.00013 0.00000 -0.02529 -0.02518 -2.33718 D40 1.43179 -0.00019 0.00000 -0.02972 -0.02973 1.40206 D41 2.68328 -0.00017 0.00000 -0.02981 -0.02990 2.65338 D42 0.84791 -0.00009 0.00000 -0.02290 -0.02280 0.82511 D43 2.41692 0.00018 0.00000 0.03261 0.03264 2.44956 D44 0.29744 0.00015 0.00000 0.03546 0.03544 0.33289 D45 -1.93522 0.00014 0.00000 0.04066 0.04071 -1.89451 D46 0.22883 -0.00004 0.00000 0.00529 0.00530 0.23413 D47 -1.89065 -0.00006 0.00000 0.00814 0.00811 -1.88255 D48 2.15987 -0.00007 0.00000 0.01334 0.01338 2.17325 D49 -2.12652 0.00026 0.00000 0.00612 0.00619 -2.12033 D50 -0.31718 0.00002 0.00000 -0.00787 -0.00791 -0.32509 D51 0.04494 0.00002 0.00000 -0.01229 -0.01226 0.03268 D52 1.82180 0.00005 0.00000 0.01647 0.01655 1.83835 D53 -0.54048 -0.00004 0.00000 -0.00357 -0.00358 -0.54406 D54 -0.43160 0.00001 0.00000 -0.00802 -0.00798 -0.43959 D55 1.65131 0.00007 0.00000 -0.01105 -0.01103 1.64028 D56 -2.51999 -0.00003 0.00000 -0.01042 -0.01039 -2.53038 D57 1.34626 0.00006 0.00000 -0.02679 -0.02677 1.31949 D58 -2.85401 0.00013 0.00000 -0.02982 -0.02981 -2.88383 D59 -0.74212 0.00002 0.00000 -0.02919 -0.02918 -0.77130 D60 -1.80708 -0.00018 0.00000 -0.00247 -0.00245 -1.80954 D61 0.27583 -0.00012 0.00000 -0.00550 -0.00550 0.27033 D62 2.38772 -0.00023 0.00000 -0.00487 -0.00486 2.38286 D63 3.09265 -0.00004 0.00000 -0.01536 -0.01533 3.07732 D64 -1.10762 0.00002 0.00000 -0.01839 -0.01837 -1.12600 D65 1.00426 -0.00008 0.00000 -0.01775 -0.01774 0.98653 D66 2.53339 -0.00002 0.00000 0.04140 0.04139 2.57478 D67 -1.64165 -0.00013 0.00000 0.04019 0.04018 -1.60148 D68 0.45359 -0.00006 0.00000 0.04084 0.04082 0.49442 D69 0.81851 -0.00005 0.00000 0.05621 0.05623 0.87474 D70 2.92665 -0.00015 0.00000 0.05500 0.05502 2.98167 D71 -1.26129 -0.00009 0.00000 0.05565 0.05567 -1.20562 D72 -2.31127 0.00020 0.00000 0.03178 0.03177 -2.27950 D73 -0.20313 0.00009 0.00000 0.03056 0.03055 -0.17257 D74 1.89212 0.00016 0.00000 0.03121 0.03120 1.92332 D75 -0.92836 0.00003 0.00000 0.04508 0.04509 -0.88327 D76 1.17978 -0.00008 0.00000 0.04387 0.04388 1.22365 D77 -3.00816 -0.00001 0.00000 0.04452 0.04452 -2.96364 D78 3.07873 -0.00001 0.00000 0.00424 0.00422 3.08296 D79 0.40721 -0.00007 0.00000 0.01251 0.01260 0.41981 D80 -1.70329 -0.00000 0.00000 0.01579 0.01585 -1.68744 D81 2.50943 -0.00004 0.00000 0.01311 0.01316 2.52259 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.243706 0.001800 NO RMS Displacement 0.041400 0.001200 NO Predicted change in Energy=-1.010465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036033 0.005640 -0.003882 2 6 0 0.036055 0.004343 1.502640 3 6 0 1.223120 -0.057167 2.225248 4 6 0 1.229449 -0.083316 3.618731 5 6 0 0.011671 -0.059822 4.296331 6 6 0 -1.199313 -0.005272 3.616287 7 6 0 -1.218846 0.031943 2.186070 8 8 0 -2.333605 0.066776 1.515199 9 6 0 -2.509259 0.009921 4.356147 10 1 0 -2.952358 1.011919 4.381009 11 1 0 -3.237060 -0.635540 3.859331 12 1 0 -2.382154 -0.321233 5.390572 13 1 0 0.004007 -0.091542 5.383472 14 1 0 2.164553 -0.127360 4.166147 15 1 0 2.166405 -0.084721 1.685117 16 1 0 -0.602777 -0.792286 -0.394730 17 1 0 -0.362748 0.938211 -0.416794 18 1 0 1.048171 -0.128532 -0.394474 19 6 0 -3.493482 1.927445 1.211712 20 6 0 -3.818314 1.562281 -0.196224 21 1 0 -3.037666 0.885710 -0.553312 22 1 0 -4.778648 1.054542 -0.260825 23 1 0 -3.848539 2.451541 -0.827636 24 6 0 -2.408462 2.903845 1.509527 25 1 0 -2.537434 3.806078 0.910183 26 1 0 -2.400109 3.184667 2.560917 27 1 0 -1.439347 2.459327 1.261533 28 1 0 -4.039373 1.473004 2.011269 29 35 0 -5.532440 3.660989 1.534430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506523 0.000000 3 C 2.526290 1.391067 0.000000 4 C 3.815165 2.430990 1.393743 0.000000 5 C 4.300780 2.794534 2.399375 1.393800 0.000000 6 C 3.825157 2.448210 2.793898 2.430017 1.389934 7 C 2.524145 1.429201 2.443905 2.839005 2.444543 8 O 2.815409 2.370515 3.629025 4.140378 3.640198 9 C 5.048602 3.823762 4.298358 3.811878 2.522604 10 H 5.400959 4.269757 4.819218 4.389546 3.152977 11 H 5.103790 4.083715 4.785180 4.506944 3.328164 12 H 5.920694 4.590179 4.804894 4.029852 2.645014 13 H 5.388326 3.882148 3.385528 2.148508 1.087631 14 H 4.683741 3.412055 2.158313 1.084446 2.157871 15 H 2.720178 2.140004 1.087330 2.148662 3.385548 16 H 1.094315 2.154702 3.276978 4.468508 4.787494 17 H 1.095085 2.171493 3.238231 4.456913 4.832164 18 H 1.093154 2.154316 2.626526 4.017551 4.804446 19 C 4.198629 4.029962 5.216539 5.669478 5.074466 20 C 4.161265 4.491044 5.822559 6.537720 6.122340 21 H 3.244075 3.801514 5.173365 6.045926 5.806162 22 H 4.934305 5.233937 6.590726 7.241747 6.704970 23 H 4.663787 5.148693 6.429265 7.209830 6.889355 24 C 4.082347 3.792469 4.740067 5.158127 4.733566 25 H 4.679913 4.628936 5.549399 6.054175 5.736647 26 H 4.755965 4.143587 4.873393 4.997237 4.399438 27 H 3.130272 2.874351 3.788168 4.375373 4.202566 28 H 4.777335 4.361741 5.484618 5.724208 4.897144 29 Br 6.836364 6.661848 7.742061 8.005453 7.225628 6 7 8 9 10 6 C 0.000000 7 C 1.430835 0.000000 8 O 2.388804 1.301526 0.000000 9 C 1.504521 2.524853 2.846941 0.000000 10 H 2.166251 2.963642 3.080426 1.095880 0.000000 11 H 2.146794 2.705277 2.608532 1.092310 1.751378 12 H 2.155697 3.427368 3.895051 1.093551 1.766817 13 H 2.139711 3.425492 4.522503 2.717020 3.310989 14 H 3.410695 3.923451 5.224810 4.679686 5.246608 15 H 3.881210 3.424104 4.505764 5.385647 5.888309 16 H 4.130800 2.778386 2.716906 5.181606 5.619909 17 H 4.225606 2.886023 2.894179 5.315092 5.452562 18 H 4.599194 3.438652 3.888624 5.936571 6.333253 19 C 3.844553 3.117094 2.213484 3.812225 3.342970 20 C 4.883813 3.843760 2.714750 4.984729 4.690825 21 H 4.643162 3.397240 2.333472 5.014878 4.936672 22 H 5.382085 4.439053 3.179336 5.249551 4.988364 23 H 5.727372 4.674630 3.670287 5.884453 5.477741 24 C 3.789913 3.181307 2.838062 4.060566 3.481468 25 H 4.862094 4.196506 3.793412 5.127014 4.475056 26 H 3.568113 3.387560 3.289255 3.648805 2.887655 27 H 3.417123 2.606834 2.566777 4.089124 3.757037 28 H 3.581525 3.172157 2.265658 3.159163 2.647616 29 Br 6.045791 5.674654 4.811578 5.516521 4.666628 11 12 13 14 15 11 H 0.000000 12 H 1.781671 0.000000 13 H 3.622631 2.397201 0.000000 14 H 5.434134 4.712680 2.480145 0.000000 15 H 5.850474 5.871603 4.284138 2.481397 0.000000 16 H 5.006102 6.071062 5.852081 5.376043 3.534795 17 H 5.387357 6.276122 5.902372 5.340978 3.443985 18 H 6.059300 6.728374 5.871652 4.695271 2.361581 19 C 3.693851 4.873856 5.806231 6.705540 6.025550 20 C 4.649280 6.068152 6.962634 7.594726 6.486056 21 H 4.671764 6.100505 6.741825 7.096667 5.747578 22 H 4.712595 6.290804 7.486346 8.318835 7.301943 23 H 5.645498 6.964530 7.738685 8.230789 6.994720 24 C 4.328441 5.046219 5.458919 6.095761 5.467336 25 H 5.377260 6.093660 6.454509 6.941320 6.153450 26 H 4.120722 4.505397 4.947741 5.863653 5.684099 27 H 4.422503 5.066494 5.057725 5.302436 4.433176 28 H 2.916333 4.169574 5.492584 6.759686 6.406603 29 Br 5.397601 6.375910 7.716791 8.973362 8.563017 16 17 18 19 20 16 H 0.000000 17 H 1.747204 0.000000 18 H 1.779381 1.768935 0.000000 19 C 4.281796 3.664985 5.237699 0.000000 20 C 3.990373 3.518388 5.155660 1.490350 0.000000 21 H 2.961335 2.678914 4.212835 2.099593 1.093011 22 H 4.567998 4.420185 5.947213 2.140555 1.088216 23 H 4.609208 3.822264 5.551772 2.135342 1.091045 24 C 4.532999 3.429194 4.976830 1.489738 2.587868 25 H 5.156612 3.835986 5.480862 2.129369 2.810589 26 H 5.270903 4.250197 5.621589 2.143928 3.499324 27 H 3.743801 2.507916 3.953115 2.122464 2.930739 28 H 4.767658 4.438363 5.851121 1.069488 2.220329 29 Br 6.917723 6.160074 7.834895 2.695676 3.215270 21 22 23 24 25 21 H 0.000000 22 H 1.773435 0.000000 23 H 1.784544 1.771436 0.000000 24 C 2.953653 3.488818 2.782217 0.000000 25 H 3.304633 3.737011 2.563939 1.090813 0.000000 26 H 3.923023 4.261116 3.757355 1.088280 1.769162 27 H 2.885231 3.929622 3.188871 1.094660 1.772845 28 H 2.815210 2.425705 3.008876 2.226863 2.985205 29 Br 4.276066 3.253415 3.142872 3.214518 3.062809 26 27 28 29 26 H 0.000000 27 H 1.771322 0.000000 28 H 2.432918 2.880116 0.000000 29 Br 3.330474 4.274561 2.691450 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451300 2.481964 0.111378 2 6 0 -2.758712 1.016088 -0.050854 3 6 0 -3.913432 0.587051 -0.697085 4 6 0 -4.216260 -0.766952 -0.829334 5 6 0 -3.341643 -1.706775 -0.286698 6 6 0 -2.179655 -1.324535 0.373298 7 6 0 -1.852607 0.061984 0.507064 8 8 0 -0.782018 0.457772 1.132492 9 6 0 -1.246449 -2.345994 0.964340 10 1 0 -0.353485 -2.489427 0.345473 11 1 0 -0.891721 -2.018804 1.944266 12 1 0 -1.737954 -3.317567 1.065941 13 1 0 -3.573582 -2.765819 -0.373717 14 1 0 -5.119093 -1.083775 -1.339765 15 1 0 -4.592786 1.330049 -1.107840 16 1 0 -2.272502 2.729148 1.162309 17 1 0 -1.542616 2.775895 -0.424450 18 1 0 -3.274476 3.097134 -0.261359 19 6 0 1.224159 0.454126 0.197211 20 6 0 1.582880 1.755705 0.828365 21 1 0 0.653836 2.294414 1.031694 22 1 0 2.113989 1.606471 1.766376 23 1 0 2.210298 2.347762 0.160388 24 6 0 0.793014 0.397008 -1.227630 25 1 0 1.501912 0.934925 -1.858488 26 1 0 0.721812 -0.628970 -1.583513 27 1 0 -0.189304 0.868897 -1.330841 28 1 0 1.267411 -0.441567 0.780021 29 35 0 3.756984 -0.358827 -0.239336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1178715 0.2314141 0.2083697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1041.3134859503 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.08D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.002802 0.000092 -0.000433 Ang= 0.33 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) = -3078.38614828 A.U. after 13 cycles NFock= 13 Conv=0.14D-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 0.000173982 0.000083439 0.000018916 2 6 0.000240282 0.000072062 0.000066959 3 6 0.000394940 0.000129536 0.000036130 4 6 0.000252142 -0.000095171 -0.000594898 5 6 -0.000287438 -0.000339767 -0.000225523 6 6 -0.000250075 0.000194996 -0.000346102 7 6 0.000242797 0.000446111 0.000658261 8 8 -0.001007614 0.000203049 -0.000235355 9 6 -0.000082962 0.000186013 -0.000041056 10 1 -0.000267373 -0.000034844 -0.000142107 11 1 -0.000140694 -0.000204056 0.000146749 12 1 -0.000013753 0.000173774 -0.000059137 13 1 -0.000097022 0.000039731 -0.000127142 14 1 0.000033308 -0.000011449 -0.000105611 15 1 0.000171278 -0.000006517 -0.000014209 16 1 0.000161114 -0.000075303 0.000057545 17 1 0.000138659 -0.000202671 0.000473031 18 1 0.000209326 -0.000164515 -0.000133079 19 6 -0.000438173 -0.000342459 0.000848367 20 6 0.000103817 -0.000221529 0.000019057 21 1 -0.000180681 -0.000007102 -0.000383827 22 1 -0.000074416 0.000113615 -0.000030905 23 1 0.000131214 -0.000042852 -0.000071062 24 6 0.000248149 0.000161589 -0.000041011 25 1 0.000104955 -0.000084416 -0.000084785 26 1 -0.000036172 0.000108429 -0.000028578 27 1 -0.000034805 0.000138803 0.000141015 28 1 0.000230023 -0.000145508 0.000173910 29 35 0.000075192 -0.000072987 0.000024447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007614 RMS 0.000246942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001870348 RMS 0.000296822 Search for a saddle point. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00535 0.00083 0.00786 0.00882 0.01049 Eigenvalues --- 0.01366 0.01441 0.01510 0.01743 0.02066 Eigenvalues --- 0.02100 0.02162 0.02170 0.02178 0.02184 Eigenvalues --- 0.02281 0.02553 0.02642 0.02964 0.03883 Eigenvalues --- 0.04530 0.04824 0.05028 0.05312 0.06762 Eigenvalues --- 0.07062 0.07091 0.07119 0.07133 0.07507 Eigenvalues --- 0.08318 0.09426 0.10949 0.11404 0.12310 Eigenvalues --- 0.15979 0.15988 0.15989 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16010 0.17472 0.22076 0.23451 Eigenvalues --- 0.24827 0.24957 0.24992 0.25194 0.30051 Eigenvalues --- 0.31076 0.31653 0.31825 0.32157 0.33975 Eigenvalues --- 0.34095 0.34265 0.34287 0.34319 0.34409 Eigenvalues --- 0.34573 0.34578 0.34735 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35201 0.35524 0.38614 Eigenvalues --- 0.39696 0.43902 0.45010 0.46597 0.46960 Eigenvalues --- 0.66131 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.42715 0.38277 0.29229 0.29032 0.27430 D60 D62 D61 R17 D31 1 -0.22566 -0.22325 -0.21609 -0.12264 -0.12178 RFO step: Lambda0=4.323805833D-07 Lambda=-9.27720519D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01385074 RMS(Int)= 0.00004407 Iteration 2 RMS(Cart)= 0.00006035 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84692 -0.00042 0.00000 -0.00118 -0.00118 2.84574 R2 2.06796 -0.00006 0.00000 -0.00026 -0.00026 2.06770 R3 2.06941 -0.00040 0.00000 -0.00112 -0.00112 2.06829 R4 2.06576 0.00026 0.00000 0.00074 0.00074 2.06650 R5 2.62874 -0.00002 0.00000 0.00009 0.00009 2.62882 R6 2.70080 0.00114 0.00000 0.00260 0.00260 2.70339 R7 2.63379 -0.00059 0.00000 -0.00130 -0.00130 2.63249 R8 2.05476 0.00016 0.00000 0.00043 0.00043 2.05519 R9 2.63390 0.00051 0.00000 0.00108 0.00108 2.63498 R10 2.04931 -0.00002 0.00000 -0.00007 -0.00007 2.04924 R11 2.62659 -0.00009 0.00000 -0.00030 -0.00030 2.62629 R12 2.05532 -0.00013 0.00000 -0.00036 -0.00036 2.05496 R13 2.70389 -0.00091 0.00000 -0.00215 -0.00215 2.70174 R14 2.84313 0.00039 0.00000 0.00120 0.00120 2.84433 R15 2.45953 0.00058 0.00000 0.00099 0.00099 2.46052 R16 4.18288 -0.00029 0.00000 -0.01304 -0.01304 4.16984 R17 4.40962 0.00010 0.00000 -0.00383 -0.00383 4.40580 R18 4.28147 -0.00017 0.00000 -0.00570 -0.00570 4.27577 R19 2.07091 0.00007 0.00000 0.00016 0.00016 2.07107 R20 2.06417 0.00015 0.00000 0.00044 0.00044 2.06461 R21 2.06651 -0.00011 0.00000 -0.00033 -0.00033 2.06619 R22 2.81635 0.00040 0.00000 0.00110 0.00109 2.81745 R23 2.81520 0.00041 0.00000 0.00126 0.00126 2.81645 R24 2.02104 -0.00007 0.00000 -0.00041 -0.00041 2.02063 R25 5.09409 -0.00005 0.00000 0.00289 0.00289 5.09698 R26 2.06549 0.00002 0.00000 -0.00045 -0.00045 2.06505 R27 2.05643 0.00001 0.00000 0.00005 0.00005 2.05648 R28 2.06178 0.00000 0.00000 0.00001 0.00001 2.06178 R29 2.06134 -0.00004 0.00000 -0.00010 -0.00010 2.06124 R30 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 R31 2.06861 -0.00012 0.00000 -0.00037 -0.00037 2.06824 R32 5.08610 -0.00005 0.00000 -0.00405 -0.00405 5.08205 A1 1.93536 0.00001 0.00000 -0.00007 -0.00007 1.93529 A2 1.95821 -0.00048 0.00000 -0.00289 -0.00289 1.95532 A3 1.93605 0.00013 0.00000 0.00075 0.00075 1.93680 A4 1.84803 0.00027 0.00000 0.00218 0.00218 1.85021 A5 1.90009 -0.00010 0.00000 -0.00092 -0.00092 1.89917 A6 1.88280 0.00019 0.00000 0.00106 0.00106 1.88386 A7 2.11708 -0.00094 0.00000 -0.00390 -0.00390 2.11317 A8 2.06936 0.00073 0.00000 0.00288 0.00288 2.07223 A9 2.09639 0.00021 0.00000 0.00092 0.00092 2.09731 A10 2.12242 -0.00033 0.00000 -0.00128 -0.00128 2.12114 A11 2.07531 0.00024 0.00000 0.00107 0.00107 2.07637 A12 2.08546 0.00009 0.00000 0.00021 0.00021 2.08567 A13 2.07348 0.00005 0.00000 0.00018 0.00018 2.07365 A14 2.10525 -0.00014 0.00000 -0.00075 -0.00075 2.10451 A15 2.10443 0.00009 0.00000 0.00058 0.00058 2.10501 A16 2.12237 0.00032 0.00000 0.00116 0.00116 2.12353 A17 2.08472 -0.00006 0.00000 0.00004 0.00004 2.08476 A18 2.07607 -0.00026 0.00000 -0.00119 -0.00119 2.07488 A19 2.09667 -0.00018 0.00000 -0.00077 -0.00078 2.09589 A20 2.11575 0.00047 0.00000 0.00189 0.00189 2.11764 A21 2.07076 -0.00029 0.00000 -0.00111 -0.00111 2.06965 A22 2.05499 -0.00007 0.00000 -0.00017 -0.00017 2.05482 A23 2.10143 0.00187 0.00000 0.00730 0.00730 2.10873 A24 2.12659 -0.00180 0.00000 -0.00714 -0.00714 2.11944 A25 2.14359 -0.00020 0.00000 -0.00187 -0.00187 2.14172 A26 2.38145 0.00006 0.00000 0.00430 0.00431 2.38576 A27 2.15148 -0.00027 0.00000 -0.00418 -0.00419 2.14729 A28 0.95861 0.00020 0.00000 0.00265 0.00265 0.96127 A29 1.31719 0.00019 0.00000 0.00279 0.00279 1.31998 A30 1.95242 0.00019 0.00000 0.00124 0.00124 1.95366 A31 1.92889 0.00016 0.00000 0.00099 0.00099 1.92988 A32 1.94004 -0.00003 0.00000 -0.00028 -0.00028 1.93976 A33 1.85585 -0.00017 0.00000 -0.00098 -0.00098 1.85487 A34 1.87802 -0.00005 0.00000 -0.00012 -0.00012 1.87790 A35 1.90576 -0.00011 0.00000 -0.00094 -0.00094 1.90482 A36 1.60858 -0.00014 0.00000 0.00058 0.00058 1.60916 A37 1.71317 0.00010 0.00000 0.00147 0.00147 1.71464 A38 2.74019 0.00006 0.00000 -0.00032 -0.00032 2.73987 A39 2.10388 -0.00003 0.00000 -0.00084 -0.00084 2.10304 A40 2.08392 0.00003 0.00000 0.00061 0.00060 2.08452 A41 1.67680 0.00010 0.00000 -0.00058 -0.00058 1.67622 A42 2.09532 0.00000 0.00000 0.00029 0.00029 2.09560 A43 1.67647 -0.00010 0.00000 -0.00091 -0.00091 1.67556 A44 1.88035 0.00022 0.00000 0.00152 0.00151 1.88186 A45 1.94201 -0.00006 0.00000 -0.00006 -0.00006 1.94195 A46 1.93163 0.00002 0.00000 -0.00022 -0.00022 1.93141 A47 1.89872 -0.00003 0.00000 0.00042 0.00042 1.89914 A48 1.91265 -0.00016 0.00000 -0.00096 -0.00096 1.91169 A49 1.89809 0.00001 0.00000 -0.00068 -0.00068 1.89741 A50 1.71442 -0.00025 0.00000 -0.00295 -0.00295 1.71147 A51 1.92427 -0.00002 0.00000 -0.00041 -0.00041 1.92386 A52 1.94749 0.00003 0.00000 0.00015 0.00015 1.94764 A53 1.91066 0.00019 0.00000 0.00155 0.00155 1.91221 A54 1.89473 -0.00001 0.00000 -0.00046 -0.00046 1.89427 A55 1.89238 -0.00010 0.00000 -0.00071 -0.00071 1.89167 A56 1.89321 -0.00009 0.00000 -0.00016 -0.00016 1.89305 A57 2.65393 -0.00006 0.00000 -0.00063 -0.00063 2.65330 D1 2.19444 -0.00005 0.00000 -0.00082 -0.00082 2.19362 D2 -0.91837 0.00001 0.00000 0.00339 0.00339 -0.91498 D3 -2.02626 -0.00002 0.00000 -0.00001 -0.00001 -2.02627 D4 1.14412 0.00005 0.00000 0.00420 0.00420 1.14832 D5 0.08087 -0.00002 0.00000 -0.00012 -0.00011 0.08076 D6 -3.03193 0.00005 0.00000 0.00410 0.00410 -3.02784 D7 -3.12087 0.00012 0.00000 0.00639 0.00639 -3.11448 D8 0.02137 0.00005 0.00000 0.00350 0.00350 0.02487 D9 -0.00851 0.00006 0.00000 0.00215 0.00215 -0.00636 D10 3.13373 -0.00001 0.00000 -0.00074 -0.00074 3.13299 D11 3.11353 -0.00010 0.00000 -0.00443 -0.00444 3.10909 D12 -0.00821 -0.00006 0.00000 -0.00339 -0.00339 -0.01160 D13 0.00037 -0.00002 0.00000 -0.00019 -0.00019 0.00019 D14 -3.12136 0.00002 0.00000 0.00086 0.00086 -3.12050 D15 0.01083 -0.00006 0.00000 -0.00223 -0.00223 0.00860 D16 -3.13731 -0.00004 0.00000 -0.00139 -0.00139 -3.13870 D17 -3.13141 0.00001 0.00000 0.00068 0.00068 -3.13074 D18 0.00363 0.00003 0.00000 0.00151 0.00151 0.00515 D19 -0.00504 0.00000 0.00000 0.00032 0.00032 -0.00471 D20 3.12925 0.00004 0.00000 0.00199 0.00199 3.13125 D21 -3.14009 -0.00001 0.00000 -0.00051 -0.00051 -3.14060 D22 -0.00580 0.00003 0.00000 0.00116 0.00116 -0.00464 D23 -0.00294 0.00004 0.00000 0.00160 0.00160 -0.00134 D24 3.13396 0.00005 0.00000 0.00262 0.00262 3.13659 D25 -3.13726 -0.00000 0.00000 -0.00007 -0.00006 -3.13733 D26 -0.00036 0.00001 0.00000 0.00096 0.00096 0.00059 D27 0.00522 -0.00003 0.00000 -0.00164 -0.00165 0.00358 D28 3.12665 -0.00003 0.00000 -0.00253 -0.00253 3.12412 D29 -3.13180 -0.00005 0.00000 -0.00265 -0.00265 -3.13445 D30 -0.01037 -0.00005 0.00000 -0.00353 -0.00353 -0.01390 D31 1.80477 0.00019 0.00000 0.01226 0.01226 1.81704 D32 -2.41412 0.00021 0.00000 0.01248 0.01248 -2.40164 D33 -0.29507 0.00016 0.00000 0.01177 0.01177 -0.28330 D34 -1.34144 0.00021 0.00000 0.01327 0.01327 -1.32817 D35 0.72285 0.00022 0.00000 0.01349 0.01349 0.73634 D36 2.84190 0.00017 0.00000 0.01278 0.01278 2.85468 D37 -1.76023 -0.00032 0.00000 -0.00962 -0.00963 -1.76985 D38 -0.50891 -0.00018 0.00000 -0.00592 -0.00593 -0.51483 D39 -2.33718 -0.00024 0.00000 -0.00959 -0.00959 -2.34677 D40 1.40206 -0.00030 0.00000 -0.00863 -0.00863 1.39343 D41 2.65338 -0.00016 0.00000 -0.00492 -0.00493 2.64845 D42 0.82511 -0.00022 0.00000 -0.00860 -0.00859 0.81652 D43 2.44956 0.00016 0.00000 0.00514 0.00514 2.45470 D44 0.33289 0.00021 0.00000 0.00568 0.00569 0.33857 D45 -1.89451 0.00012 0.00000 0.00474 0.00474 -1.88977 D46 0.23413 -0.00005 0.00000 -0.00173 -0.00173 0.23240 D47 -1.88255 -0.00000 0.00000 -0.00118 -0.00118 -1.88372 D48 2.17325 -0.00009 0.00000 -0.00212 -0.00212 2.17112 D49 -2.12033 0.00019 0.00000 0.00487 0.00486 -2.11548 D50 -0.32509 0.00004 0.00000 0.00239 0.00238 -0.32270 D51 0.03268 0.00002 0.00000 0.00326 0.00326 0.03595 D52 1.83835 0.00011 0.00000 0.00463 0.00463 1.84298 D53 -0.54406 -0.00001 0.00000 -0.00126 -0.00126 -0.54532 D54 -0.43959 -0.00001 0.00000 0.00261 0.00261 -0.43698 D55 1.64028 0.00006 0.00000 0.00403 0.00403 1.64431 D56 -2.53038 0.00004 0.00000 0.00297 0.00297 -2.52741 D57 1.31949 0.00002 0.00000 0.00455 0.00456 1.32405 D58 -2.88383 0.00009 0.00000 0.00597 0.00597 -2.87785 D59 -0.77130 0.00006 0.00000 0.00492 0.00492 -0.76638 D60 -1.80954 0.00001 0.00000 -0.00122 -0.00122 -1.81075 D61 0.27033 0.00008 0.00000 0.00020 0.00020 0.27053 D62 2.38286 0.00006 0.00000 -0.00086 -0.00086 2.38200 D63 3.07732 -0.00005 0.00000 0.00294 0.00294 3.08026 D64 -1.12600 0.00002 0.00000 0.00436 0.00436 -1.12164 D65 0.98653 -0.00000 0.00000 0.00330 0.00330 0.98983 D66 2.57478 -0.00013 0.00000 0.00161 0.00161 2.57639 D67 -1.60148 -0.00015 0.00000 0.00086 0.00085 -1.60062 D68 0.49442 -0.00012 0.00000 0.00178 0.00178 0.49619 D69 0.87474 -0.00002 0.00000 0.00021 0.00021 0.87495 D70 2.98167 -0.00003 0.00000 -0.00055 -0.00055 2.98112 D71 -1.20562 -0.00000 0.00000 0.00037 0.00037 -1.20525 D72 -2.27950 -0.00001 0.00000 0.00602 0.00602 -2.27347 D73 -0.17257 -0.00002 0.00000 0.00527 0.00527 -0.16731 D74 1.92332 0.00001 0.00000 0.00619 0.00619 1.92951 D75 -0.88327 -0.00006 0.00000 0.00164 0.00164 -0.88163 D76 1.22365 -0.00008 0.00000 0.00088 0.00088 1.22453 D77 -2.96364 -0.00005 0.00000 0.00180 0.00180 -2.96184 D78 3.08296 -0.00003 0.00000 -0.00036 -0.00036 3.08260 D79 0.41981 -0.00005 0.00000 -0.00368 -0.00367 0.41614 D80 -1.68744 -0.00009 0.00000 -0.00473 -0.00472 -1.69216 D81 2.52259 0.00002 0.00000 -0.00359 -0.00358 2.51901 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.060651 0.001800 NO RMS Displacement 0.013847 0.001200 NO Predicted change in Energy=-4.628469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054999 -0.003807 -0.007040 2 6 0 0.043959 0.003666 1.498800 3 6 0 1.228339 -0.058026 2.225872 4 6 0 1.227673 -0.083870 3.618684 5 6 0 0.006220 -0.057179 4.290702 6 6 0 -1.202015 -0.000143 3.606317 7 6 0 -1.215212 0.034419 2.177098 8 8 0 -2.332235 0.068574 1.508948 9 6 0 -2.516438 0.021913 4.339324 10 1 0 -2.963062 1.022698 4.349045 11 1 0 -3.240937 -0.631969 3.848216 12 1 0 -2.393836 -0.295427 5.378430 13 1 0 -0.006707 -0.086755 5.377661 14 1 0 2.160339 -0.129351 4.170053 15 1 0 2.174285 -0.088693 1.690123 16 1 0 -0.583070 -0.802173 -0.397821 17 1 0 -0.337672 0.928358 -0.425122 18 1 0 1.069583 -0.143739 -0.390293 19 6 0 -3.493877 1.922557 1.221987 20 6 0 -3.828737 1.562929 -0.185636 21 1 0 -3.052078 0.887103 -0.551994 22 1 0 -4.790632 1.057538 -0.245741 23 1 0 -3.862044 2.454723 -0.813315 24 6 0 -2.409162 2.901805 1.514852 25 1 0 -2.546770 3.806005 0.920509 26 1 0 -2.392990 3.178689 2.567200 27 1 0 -1.440137 2.463292 1.256879 28 1 0 -4.035027 1.466802 2.023728 29 35 0 -5.535229 3.651457 1.566524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505899 0.000000 3 C 2.523007 1.391113 0.000000 4 C 3.811489 2.429557 1.393052 0.000000 5 C 4.298351 2.792820 2.399396 1.394370 0.000000 6 C 3.825761 2.448284 2.795640 2.431162 1.389773 7 C 2.526926 1.430575 2.445785 2.838987 2.442869 8 O 2.828841 2.377102 3.634239 4.140914 3.636254 9 C 5.050132 3.824205 4.300747 3.814299 2.524366 10 H 5.397951 4.266673 4.821169 4.395472 3.160091 11 H 5.110849 4.088316 4.789138 4.507946 3.327193 12 H 5.923270 4.591714 4.807821 4.031971 2.645786 13 H 5.385694 3.880246 3.385254 2.148884 1.087438 14 H 4.679351 3.410623 2.157209 1.084409 2.158702 15 H 2.716421 2.140893 1.087557 2.148359 3.385928 16 H 1.094180 2.153999 3.273946 4.463974 4.783778 17 H 1.094492 2.168449 3.233127 4.452783 4.829963 18 H 1.093547 2.154601 2.622378 4.012540 4.801037 19 C 4.220889 4.034235 5.218220 5.662415 5.058364 20 C 4.191653 4.501822 5.832399 6.538507 6.113039 21 H 3.277899 3.817285 5.189583 6.054222 5.804874 22 H 4.966243 5.246651 6.601618 7.242692 6.695648 23 H 4.694429 5.158528 6.439143 7.210567 6.879252 24 C 4.102539 3.797008 4.743159 5.154312 4.721758 25 H 4.705764 4.637249 5.557531 6.054560 5.727142 26 H 4.769449 4.142581 4.868969 4.985892 4.381497 27 H 3.149524 2.882851 3.796941 4.379883 4.201049 28 H 4.797397 4.365140 5.483519 5.713535 4.877845 29 Br 6.862048 6.666206 7.742148 7.993802 7.202971 6 7 8 9 10 6 C 0.000000 7 C 1.429697 0.000000 8 O 2.383500 1.302049 0.000000 9 C 1.505156 2.523602 2.836748 0.000000 10 H 2.167748 2.957875 3.061772 1.095964 0.000000 11 H 2.148237 2.709294 2.605509 1.092543 1.750990 12 H 2.155926 3.427314 3.887053 1.093379 1.766665 13 H 2.138674 3.423269 4.516542 2.718217 3.320989 14 H 3.411733 3.923396 5.225311 4.682283 5.254378 15 H 3.883174 3.426513 4.512901 5.388263 5.890449 16 H 4.130311 2.780234 2.730119 5.182430 5.614913 17 H 4.226310 2.888036 2.908288 5.316823 5.449242 18 H 4.599312 3.441442 3.901866 5.937699 6.331202 19 C 3.825498 3.109601 2.206584 3.779633 3.296968 20 C 4.870499 3.840490 2.710024 4.957028 4.648072 21 H 4.636969 3.398395 2.331447 4.996044 4.903722 22 H 5.369843 4.438531 3.178160 5.221810 4.945026 23 H 5.712728 4.669707 3.664277 5.854819 5.432202 24 C 3.775278 3.175844 2.834281 4.035210 3.445358 25 H 4.848576 4.192484 3.789548 5.099860 4.435646 26 H 3.550093 3.380203 3.285788 3.622278 2.854514 27 H 3.412488 2.607071 2.567889 4.076791 3.735787 28 H 3.561246 3.166481 2.262641 3.123428 2.598737 29 Br 6.022597 5.667302 4.806198 5.474953 4.611815 11 12 13 14 15 11 H 0.000000 12 H 1.781122 0.000000 13 H 3.618938 2.396233 0.000000 14 H 5.434151 4.714687 2.481174 0.000000 15 H 5.854669 5.874869 4.284235 2.480302 0.000000 16 H 5.012191 6.074599 5.848095 5.370703 3.531511 17 H 5.396757 6.277474 5.900194 5.336144 3.437816 18 H 6.064974 6.730264 5.867789 4.688999 2.356168 19 C 3.672419 4.837930 5.785095 6.698625 6.032607 20 C 4.629800 6.039144 6.948356 7.596372 6.502507 21 H 4.658872 6.082893 6.736727 7.106349 5.770107 22 H 4.692171 6.261505 7.471145 8.320093 7.319254 23 H 5.625239 6.932292 7.723401 8.232891 7.012377 24 C 4.315552 5.014954 5.442846 6.092482 5.475563 25 H 5.361805 6.059554 6.439853 6.942870 6.168415 26 H 4.108666 4.469061 4.925055 5.851929 5.683754 27 H 4.420243 5.050471 5.053544 5.307713 4.445715 28 H 2.892088 4.129526 5.467154 6.748109 6.409868 29 Br 5.368205 6.322726 7.685281 8.960728 8.569750 16 17 18 19 20 16 H 0.000000 17 H 1.748057 0.000000 18 H 1.779003 1.769455 0.000000 19 C 4.303573 3.696354 5.262528 0.000000 20 C 4.021577 3.556342 5.191159 1.490928 0.000000 21 H 2.995568 2.717683 4.251691 2.101038 1.092775 22 H 4.602742 4.458444 5.983819 2.141041 1.088244 23 H 4.640224 3.860270 5.590339 2.135697 1.091048 24 C 4.551086 3.456742 5.000658 1.490403 2.588328 25 H 5.179712 3.869327 5.513319 2.129619 2.810406 26 H 5.283411 4.271102 5.636906 2.144625 3.500022 27 H 3.759769 2.529937 3.975989 2.124019 2.932049 28 H 4.788336 4.467351 5.871830 1.069273 2.221055 29 Br 6.943872 6.196493 7.864871 2.697206 3.216230 21 22 23 24 25 21 H 0.000000 22 H 1.773530 0.000000 23 H 1.783750 1.771029 0.000000 24 C 2.957062 3.488898 2.780487 0.000000 25 H 3.308109 3.734853 2.561650 1.090761 0.000000 26 H 3.926211 4.261526 3.756345 1.088284 1.768832 27 H 2.890457 3.931899 3.186127 1.094465 1.772190 28 H 2.817194 2.426711 3.009107 2.227470 2.983936 29 Br 4.277360 3.250715 3.145689 3.215112 3.061390 26 27 28 29 26 H 0.000000 27 H 1.771063 0.000000 28 H 2.433558 2.883488 0.000000 29 Br 3.331445 4.275207 2.689305 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487102 2.478922 0.103862 2 6 0 -2.769965 1.008357 -0.054749 3 6 0 -3.921143 0.563734 -0.696851 4 6 0 -4.208063 -0.793803 -0.820807 5 6 0 -3.319925 -1.720779 -0.276571 6 6 0 -2.159965 -1.322996 0.377440 7 6 0 -1.849835 0.066812 0.505070 8 8 0 -0.780363 0.469405 1.129153 9 6 0 -1.209707 -2.330013 0.967711 10 1 0 -0.311340 -2.454851 0.352497 11 1 0 -0.864361 -2.001709 1.950870 12 1 0 -1.683721 -3.310648 1.063332 13 1 0 -3.538625 -2.782815 -0.358869 14 1 0 -5.108773 -1.123333 -1.326845 15 1 0 -4.611266 1.296710 -1.108261 16 1 0 -2.309526 2.730954 1.153708 17 1 0 -1.585606 2.784229 -0.436513 18 1 0 -3.321856 3.080247 -0.266868 19 6 0 1.219123 0.461167 0.195876 20 6 0 1.580219 1.764793 0.822801 21 1 0 0.653001 2.305408 1.028127 22 1 0 2.115386 1.617783 1.758889 23 1 0 2.205452 2.354933 0.151082 24 6 0 0.789157 0.400927 -1.229887 25 1 0 1.500342 0.935192 -1.861182 26 1 0 0.716334 -0.625837 -1.583181 27 1 0 -0.191543 0.874805 -1.337220 28 1 0 1.264792 -0.433332 0.779940 29 35 0 3.752499 -0.356163 -0.238746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1191922 0.2318890 0.2087326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1041.7637175954 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.08D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.002386 -0.000352 -0.001939 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) = -3078.38620616 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000028647 0.000135773 -0.000085076 2 6 -0.000545716 -0.000338897 -0.000007868 3 6 0.000018609 -0.000070351 0.000176313 4 6 -0.000028872 0.000031366 -0.000004214 5 6 -0.000027408 -0.000234162 0.000111287 6 6 0.000074817 0.000381995 0.000101721 7 6 0.000272364 0.000354699 0.000820880 8 8 0.000092762 0.000323645 -0.001553359 9 6 0.000132214 0.000001697 0.000017360 10 1 -0.000048774 -0.000102087 -0.000175870 11 1 0.000038983 -0.000152743 0.000115027 12 1 0.000045272 0.000156831 0.000061970 13 1 0.000025518 -0.000003027 0.000021059 14 1 -0.000016048 -0.000002420 0.000040227 15 1 -0.000066531 0.000012302 -0.000006877 16 1 0.000017278 -0.000027314 -0.000055256 17 1 -0.000046187 0.000012203 -0.000040265 18 1 -0.000057220 -0.000036301 0.000024302 19 6 0.000268842 -0.000608834 0.000503386 20 6 -0.000064489 -0.000010091 0.000125653 21 1 -0.000048759 -0.000093542 -0.000304336 22 1 -0.000048441 0.000084706 -0.000008513 23 1 0.000079731 0.000010664 -0.000031896 24 6 0.000002039 0.000160502 -0.000042817 25 1 0.000038256 -0.000053305 -0.000080624 26 1 -0.000053826 0.000092352 -0.000016393 27 1 -0.000007003 -0.000035834 0.000079458 28 1 0.000076370 -0.000083246 0.000179893 29 35 -0.000095134 0.000093420 0.000034827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553359 RMS 0.000244887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598783 RMS 0.000119427 Search for a saddle point. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00975 -0.00055 0.00106 0.00795 0.01051 Eigenvalues --- 0.01291 0.01429 0.01549 0.01743 0.01804 Eigenvalues --- 0.02103 0.02155 0.02165 0.02177 0.02183 Eigenvalues --- 0.02248 0.02282 0.02614 0.02851 0.03870 Eigenvalues --- 0.04515 0.04823 0.05024 0.05312 0.06748 Eigenvalues --- 0.07062 0.07091 0.07118 0.07133 0.07503 Eigenvalues --- 0.08307 0.09422 0.10942 0.11390 0.12274 Eigenvalues --- 0.15977 0.15980 0.15988 0.15993 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16042 0.17383 0.22076 0.23471 Eigenvalues --- 0.24823 0.24952 0.24991 0.25766 0.30008 Eigenvalues --- 0.31072 0.31663 0.31835 0.32147 0.33974 Eigenvalues --- 0.34089 0.34266 0.34287 0.34319 0.34413 Eigenvalues --- 0.34574 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38607 Eigenvalues --- 0.39751 0.43918 0.45008 0.46598 0.46962 Eigenvalues --- 0.66071 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45800 0.34726 0.28368 0.27958 0.26386 D60 D62 D61 D39 D42 1 -0.18502 -0.17844 -0.16276 -0.15771 -0.14826 RFO step: Lambda0=4.416987174D-05 Lambda=-8.48384413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08187807 RMS(Int)= 0.01445010 Iteration 2 RMS(Cart)= 0.01868499 RMS(Int)= 0.00080199 Iteration 3 RMS(Cart)= 0.00065948 RMS(Int)= 0.00051525 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00051525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84574 0.00016 0.00000 0.00384 0.00384 2.84958 R2 2.06770 0.00003 0.00000 0.00184 0.00184 2.06954 R3 2.06829 0.00004 0.00000 0.00069 0.00069 2.06898 R4 2.06650 -0.00006 0.00000 -0.00114 -0.00114 2.06537 R5 2.62882 0.00013 0.00000 0.00200 0.00201 2.63083 R6 2.70339 -0.00058 0.00000 -0.00710 -0.00710 2.69629 R7 2.63249 0.00005 0.00000 0.00133 0.00133 2.63381 R8 2.05519 -0.00005 0.00000 -0.00083 -0.00083 2.05436 R9 2.63498 -0.00010 0.00000 0.00023 0.00022 2.63520 R10 2.04924 0.00001 0.00000 0.00013 0.00013 2.04937 R11 2.62629 -0.00003 0.00000 -0.00170 -0.00170 2.62459 R12 2.05496 0.00002 0.00000 0.00079 0.00079 2.05575 R13 2.70174 0.00024 0.00000 0.01007 0.01007 2.71180 R14 2.84433 -0.00014 0.00000 -0.00439 -0.00439 2.83995 R15 2.46052 0.00036 0.00000 -0.00586 -0.00586 2.45466 R16 4.16984 -0.00033 0.00000 0.13335 0.13290 4.30274 R17 4.40580 0.00004 0.00000 0.03343 0.03310 4.43890 R18 4.27577 -0.00014 0.00000 -0.01637 -0.01677 4.25900 R19 2.07107 -0.00008 0.00000 -0.00303 -0.00303 2.06804 R20 2.06461 0.00001 0.00000 0.00268 0.00268 2.06728 R21 2.06619 0.00002 0.00000 0.00047 0.00047 2.06666 R22 2.81745 0.00018 0.00000 -0.00000 0.00079 2.81824 R23 2.81645 0.00008 0.00000 -0.00307 -0.00307 2.81339 R24 2.02063 0.00000 0.00000 -0.00297 -0.00223 2.01840 R25 5.09698 0.00012 0.00000 -0.16488 -0.16483 4.93214 R26 2.06505 0.00013 0.00000 0.00430 0.00521 2.07026 R27 2.05648 0.00000 0.00000 0.00017 0.00017 2.05665 R28 2.06178 0.00002 0.00000 0.00095 0.00095 2.06273 R29 2.06124 -0.00001 0.00000 0.00018 0.00018 2.06142 R30 2.05656 0.00001 0.00000 -0.00002 -0.00002 2.05654 R31 2.06824 -0.00001 0.00000 0.00204 0.00204 2.07028 R32 5.08205 0.00003 0.00000 -0.06181 -0.06195 5.02010 A1 1.93529 0.00005 0.00000 0.00268 0.00268 1.93797 A2 1.95532 0.00004 0.00000 0.00200 0.00200 1.95732 A3 1.93680 -0.00003 0.00000 -0.00112 -0.00112 1.93568 A4 1.85021 -0.00004 0.00000 -0.00222 -0.00223 1.84798 A5 1.89917 -0.00005 0.00000 -0.00646 -0.00646 1.89271 A6 1.88386 0.00002 0.00000 0.00489 0.00488 1.88874 A7 2.11317 0.00017 0.00000 0.00607 0.00605 2.11922 A8 2.07223 -0.00008 0.00000 -0.00546 -0.00548 2.06675 A9 2.09731 -0.00009 0.00000 -0.00091 -0.00092 2.09639 A10 2.12114 0.00010 0.00000 0.00457 0.00457 2.12571 A11 2.07637 -0.00009 0.00000 -0.00416 -0.00416 2.07221 A12 2.08567 -0.00001 0.00000 -0.00041 -0.00041 2.08526 A13 2.07365 -0.00002 0.00000 -0.00224 -0.00224 2.07141 A14 2.10451 0.00005 0.00000 0.00329 0.00329 2.10780 A15 2.10501 -0.00003 0.00000 -0.00104 -0.00104 2.10397 A16 2.12353 -0.00012 0.00000 -0.00228 -0.00228 2.12125 A17 2.08476 0.00003 0.00000 -0.00005 -0.00005 2.08471 A18 2.07488 0.00009 0.00000 0.00234 0.00234 2.07723 A19 2.09589 0.00005 0.00000 0.00381 0.00380 2.09969 A20 2.11764 -0.00018 0.00000 -0.00540 -0.00540 2.11223 A21 2.06965 0.00014 0.00000 0.00156 0.00155 2.07120 A22 2.05482 0.00008 0.00000 -0.00293 -0.00293 2.05189 A23 2.10873 -0.00060 0.00000 -0.01533 -0.01533 2.09340 A24 2.11944 0.00052 0.00000 0.01830 0.01830 2.13775 A25 2.14172 -0.00016 0.00000 -0.04422 -0.04183 2.09989 A26 2.38576 0.00006 0.00000 0.04499 0.04405 2.42981 A27 2.14729 -0.00022 0.00000 -0.06563 -0.06325 2.08404 A28 0.96127 0.00015 0.00000 -0.01474 -0.01419 0.94708 A29 1.31998 0.00016 0.00000 -0.01981 -0.02013 1.29985 A30 1.95366 -0.00002 0.00000 0.00008 0.00008 1.95374 A31 1.92988 0.00003 0.00000 0.00569 0.00569 1.93558 A32 1.93976 -0.00002 0.00000 -0.00244 -0.00244 1.93732 A33 1.85487 0.00000 0.00000 -0.00355 -0.00356 1.85131 A34 1.87790 0.00002 0.00000 0.00454 0.00454 1.88244 A35 1.90482 -0.00001 0.00000 -0.00453 -0.00452 1.90030 A36 1.60916 -0.00005 0.00000 -0.01006 -0.01061 1.59855 A37 1.71464 0.00006 0.00000 -0.00878 -0.00867 1.70596 A38 2.73987 0.00003 0.00000 -0.02385 -0.02338 2.71649 A39 2.10304 -0.00004 0.00000 -0.00640 -0.00702 2.09602 A40 2.08452 0.00002 0.00000 0.00485 0.00219 2.08671 A41 1.67622 0.00002 0.00000 0.01963 0.02014 1.69636 A42 2.09560 0.00002 0.00000 0.00094 -0.00039 2.09521 A43 1.67556 -0.00005 0.00000 0.02435 0.02399 1.69954 A44 1.88186 0.00015 0.00000 0.00950 0.00965 1.89151 A45 1.94195 -0.00006 0.00000 0.00120 0.00070 1.94264 A46 1.93141 -0.00001 0.00000 -0.00356 -0.00314 1.92827 A47 1.89914 0.00000 0.00000 0.00020 0.00032 1.89946 A48 1.91169 -0.00009 0.00000 -0.00551 -0.00577 1.90592 A49 1.89741 0.00001 0.00000 -0.00185 -0.00184 1.89557 A50 1.71147 -0.00022 0.00000 0.03151 0.03098 1.74244 A51 1.92386 -0.00004 0.00000 0.00244 0.00243 1.92629 A52 1.94764 0.00003 0.00000 0.00241 0.00240 1.95005 A53 1.91221 -0.00001 0.00000 -0.00773 -0.00773 1.90448 A54 1.89427 0.00000 0.00000 0.00251 0.00250 1.89677 A55 1.89167 0.00002 0.00000 0.00185 0.00185 1.89352 A56 1.89305 -0.00000 0.00000 -0.00144 -0.00144 1.89161 A57 2.65330 -0.00006 0.00000 0.01974 0.02039 2.67369 D1 2.19362 -0.00001 0.00000 -0.11118 -0.11119 2.08243 D2 -0.91498 -0.00004 0.00000 -0.10067 -0.10067 -1.01564 D3 -2.02627 0.00000 0.00000 -0.11090 -0.11091 -2.13718 D4 1.14832 -0.00003 0.00000 -0.10039 -0.10038 1.04794 D5 0.08076 0.00003 0.00000 -0.10406 -0.10406 -0.02331 D6 -3.02784 0.00000 0.00000 -0.09355 -0.09354 -3.12138 D7 -3.11448 -0.00005 0.00000 0.00928 0.00931 -3.10517 D8 0.02487 -0.00002 0.00000 0.01017 0.01019 0.03506 D9 -0.00636 -0.00002 0.00000 -0.00147 -0.00147 -0.00783 D10 3.13299 0.00001 0.00000 -0.00058 -0.00059 3.13240 D11 3.10909 0.00004 0.00000 -0.00573 -0.00571 3.10338 D12 -0.01160 0.00003 0.00000 -0.00846 -0.00841 -0.02001 D13 0.00019 0.00000 0.00000 0.00455 0.00454 0.00472 D14 -3.12050 -0.00000 0.00000 0.00182 0.00183 -3.11867 D15 0.00860 0.00002 0.00000 -0.00148 -0.00148 0.00712 D16 -3.13870 0.00001 0.00000 0.00085 0.00085 -3.13785 D17 -3.13074 -0.00001 0.00000 -0.00237 -0.00237 -3.13310 D18 0.00515 -0.00002 0.00000 -0.00004 -0.00003 0.00511 D19 -0.00471 -0.00000 0.00000 0.00123 0.00122 -0.00349 D20 3.13125 -0.00002 0.00000 0.00347 0.00347 3.13472 D21 -3.14060 0.00001 0.00000 -0.00112 -0.00112 3.14147 D22 -0.00464 -0.00001 0.00000 0.00112 0.00113 -0.00351 D23 -0.00134 -0.00001 0.00000 0.00201 0.00201 0.00068 D24 3.13659 -0.00004 0.00000 -0.00598 -0.00596 3.13062 D25 -3.13733 0.00000 0.00000 -0.00022 -0.00022 -3.13755 D26 0.00059 -0.00002 0.00000 -0.00820 -0.00820 -0.00760 D27 0.00358 0.00001 0.00000 -0.00481 -0.00482 -0.00124 D28 3.12412 0.00000 0.00000 -0.00249 -0.00248 3.12165 D29 -3.13445 0.00004 0.00000 0.00297 0.00299 -3.13146 D30 -0.01390 0.00003 0.00000 0.00529 0.00533 -0.00857 D31 1.81704 0.00019 0.00000 0.27023 0.27022 2.08725 D32 -2.40164 0.00020 0.00000 0.26957 0.26956 -2.13208 D33 -0.28330 0.00019 0.00000 0.26607 0.26606 -0.01724 D34 -1.32817 0.00016 0.00000 0.26236 0.26237 -1.06580 D35 0.73634 0.00017 0.00000 0.26171 0.26172 0.99806 D36 2.85468 0.00017 0.00000 0.25820 0.25821 3.11289 D37 -1.76985 -0.00022 0.00000 -0.06922 -0.06789 -1.83774 D38 -0.51483 -0.00012 0.00000 -0.11652 -0.11823 -0.63306 D39 -2.34677 -0.00018 0.00000 -0.04153 -0.04115 -2.38792 D40 1.39343 -0.00022 0.00000 -0.07178 -0.07045 1.32298 D41 2.64845 -0.00012 0.00000 -0.11908 -0.12079 2.52766 D42 0.81652 -0.00018 0.00000 -0.04408 -0.04371 0.77280 D43 2.45470 0.00015 0.00000 0.05264 0.05235 2.50705 D44 0.33857 0.00019 0.00000 0.06226 0.06250 0.40107 D45 -1.88977 0.00012 0.00000 0.05802 0.05818 -1.83159 D46 0.23240 -0.00002 0.00000 -0.01672 -0.01682 0.21559 D47 -1.88372 0.00002 0.00000 -0.00709 -0.00666 -1.89039 D48 2.17112 -0.00006 0.00000 -0.01134 -0.01098 2.16014 D49 -2.11548 0.00017 0.00000 0.12565 0.12661 -1.98887 D50 -0.32270 0.00004 0.00000 0.02270 0.02279 -0.29991 D51 0.03595 0.00004 0.00000 0.02233 0.02191 0.05785 D52 1.84298 0.00010 0.00000 0.03562 0.03762 1.88060 D53 -0.54532 -0.00002 0.00000 0.01442 0.01379 -0.53153 D54 -0.43698 -0.00000 0.00000 0.03381 0.03383 -0.40315 D55 1.64431 0.00005 0.00000 0.04070 0.04074 1.68505 D56 -2.52741 0.00003 0.00000 0.03674 0.03675 -2.49066 D57 1.32405 0.00003 0.00000 0.01644 0.01636 1.34040 D58 -2.87785 0.00008 0.00000 0.02334 0.02327 -2.85458 D59 -0.76638 0.00006 0.00000 0.01938 0.01928 -0.74711 D60 -1.81075 -0.00006 0.00000 0.11934 0.11936 -1.69140 D61 0.27053 -0.00000 0.00000 0.12624 0.12627 0.39680 D62 2.38200 -0.00003 0.00000 0.12228 0.12228 2.50428 D63 3.08026 -0.00003 0.00000 0.05595 0.05555 3.13581 D64 -1.12164 0.00003 0.00000 0.06285 0.06246 -1.05918 D65 0.98983 0.00000 0.00000 0.05889 0.05847 1.04830 D66 2.57639 -0.00010 0.00000 -0.00461 -0.00498 2.57142 D67 -1.60062 -0.00010 0.00000 0.00181 0.00145 -1.59917 D68 0.49619 -0.00009 0.00000 -0.00358 -0.00394 0.49225 D69 0.87495 -0.00007 0.00000 0.01409 0.01426 0.88921 D70 2.98112 -0.00007 0.00000 0.02052 0.02068 3.00180 D71 -1.20525 -0.00005 0.00000 0.01513 0.01529 -1.18996 D72 -2.27347 0.00002 0.00000 -0.08944 -0.08924 -2.36271 D73 -0.16731 0.00002 0.00000 -0.08302 -0.08281 -0.25012 D74 1.92951 0.00003 0.00000 -0.08841 -0.08820 1.84131 D75 -0.88163 -0.00006 0.00000 -0.02276 -0.02278 -0.90441 D76 1.22453 -0.00006 0.00000 -0.01634 -0.01635 1.20819 D77 -2.96184 -0.00004 0.00000 -0.02173 -0.02174 -2.98357 D78 3.08260 -0.00002 0.00000 -0.00516 -0.00495 3.07765 D79 0.41614 -0.00005 0.00000 -0.01907 -0.02006 0.39608 D80 -1.69216 -0.00006 0.00000 -0.02621 -0.02683 -1.71899 D81 2.51901 -0.00003 0.00000 -0.02087 -0.02145 2.49756 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.536688 0.001800 NO RMS Displacement 0.092785 0.001200 NO Predicted change in Energy=-5.977297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087248 -0.058851 -0.017802 2 6 0 0.060054 -0.017636 1.489322 3 6 0 1.232931 -0.063476 2.237927 4 6 0 1.214846 -0.068977 3.631553 5 6 0 -0.016583 -0.035922 4.285070 6 6 0 -1.212374 0.006109 3.579882 7 6 0 -1.206796 0.015737 2.144900 8 8 0 -2.299729 0.032681 1.443129 9 6 0 -2.533479 0.027327 4.295943 10 1 0 -3.109312 0.928837 4.065042 11 1 0 -3.157284 -0.817357 3.989145 12 1 0 -2.392523 -0.012118 5.379731 13 1 0 -0.045354 -0.046303 5.372498 14 1 0 2.138914 -0.101500 4.198244 15 1 0 2.185523 -0.097009 1.715173 16 1 0 -0.454969 -0.931500 -0.397073 17 1 0 -0.400771 0.814058 -0.463426 18 1 0 1.114565 -0.102190 -0.388299 19 6 0 -3.505934 1.953214 1.240785 20 6 0 -3.860826 1.630608 -0.171340 21 1 0 -3.108788 0.939253 -0.567138 22 1 0 -4.839648 1.159125 -0.235250 23 1 0 -3.870480 2.537075 -0.779374 24 6 0 -2.405916 2.912773 1.533482 25 1 0 -2.547848 3.836284 0.970494 26 1 0 -2.353970 3.155107 2.593159 27 1 0 -1.451283 2.466477 1.233960 28 1 0 -3.975021 1.418220 2.037379 29 35 0 -5.497660 3.571346 1.716879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507933 0.000000 3 C 2.530005 1.392175 0.000000 4 C 3.819604 2.434200 1.393754 0.000000 5 C 4.304186 2.796857 2.398508 1.394488 0.000000 6 C 3.825777 2.447463 2.790197 2.428931 1.388874 7 C 2.521388 1.426817 2.442785 2.842827 2.449408 8 O 2.800064 2.360772 3.622242 4.141470 3.646106 9 C 5.048171 3.821722 4.292962 3.807970 2.517714 10 H 5.278555 4.192258 4.814365 4.458911 3.247174 11 H 5.211328 4.152099 4.786343 4.450108 3.249955 12 H 5.940102 4.598961 4.797654 4.009049 2.616093 13 H 5.391946 3.884712 3.385239 2.149305 1.087859 14 H 4.688944 3.415691 2.159883 1.084480 2.158242 15 H 2.721657 2.138908 1.087119 2.148374 3.384875 16 H 1.095153 2.158444 3.247413 4.445453 4.787139 17 H 1.094857 2.171934 3.276638 4.489857 4.839243 18 H 1.092944 2.155135 2.629177 4.021240 4.808770 19 C 4.306205 4.081947 5.245777 5.664874 5.039831 20 C 4.297108 4.565940 5.883949 6.566052 6.116790 21 H 3.393026 3.896951 5.265395 6.110593 5.835805 22 H 5.079867 5.325974 6.669900 7.288161 6.717394 23 H 4.794000 5.207939 6.473931 7.218610 6.864505 24 C 4.177666 3.830177 4.753473 5.138351 4.687744 25 H 4.805469 4.682204 5.577526 6.040708 5.691018 26 H 4.806890 4.136697 4.832321 4.920308 4.302163 27 H 3.211116 2.918932 3.822776 4.391494 4.198766 28 H 4.786182 4.317856 5.418340 5.629197 4.778689 29 Br 6.883215 6.619725 7.667090 7.872463 7.046289 6 7 8 9 10 6 C 0.000000 7 C 1.435024 0.000000 8 O 2.397657 1.298950 0.000000 9 C 1.502835 2.527292 2.862379 0.000000 10 H 2.164528 2.853114 2.886684 1.094358 0.000000 11 H 2.151341 2.810637 2.817829 1.093960 1.748501 12 H 2.152334 3.445410 3.937950 1.093628 1.768499 13 H 2.139663 3.430770 4.530826 2.712040 3.471049 14 H 3.409557 3.927307 5.225917 4.675190 5.350066 15 H 3.877303 3.421288 4.495366 5.380039 5.882986 16 H 4.155591 2.814983 2.778333 5.221489 5.515148 17 H 4.202358 2.844356 2.802061 5.274370 5.277915 18 H 4.601395 3.437983 3.876819 5.938613 6.223858 19 C 3.810907 3.139630 2.276910 3.740147 3.030361 20 C 4.870828 3.875133 2.756249 4.928385 4.359379 21 H 4.654559 3.438838 2.348962 4.981179 4.632192 22 H 5.389044 4.491109 3.246078 5.208751 4.641078 23 H 5.698634 4.690814 3.698482 5.817667 5.160831 24 C 3.749799 3.194454 2.883465 3.996657 3.292350 25 H 4.823135 4.215949 3.840877 5.056379 4.283073 26 H 3.491855 3.372327 3.327920 3.565768 2.773672 27 H 3.407908 2.625969 2.585918 4.061568 3.623316 28 H 3.464908 3.105090 2.253764 3.018896 2.258399 29 Br 5.877531 5.589013 4.777431 5.291315 4.266255 11 12 13 14 15 11 H 0.000000 12 H 1.779606 0.000000 13 H 3.491747 2.347429 0.000000 14 H 5.348446 4.683783 2.480513 0.000000 15 H 5.851105 5.864700 4.284322 2.483513 0.000000 16 H 5.153100 6.162049 5.851436 5.341728 3.482837 17 H 5.485003 6.228332 5.909700 5.386967 3.502178 18 H 6.158098 6.751145 5.876676 4.699539 2.360417 19 C 3.918048 4.715198 5.748455 6.695724 6.068043 20 C 4.878231 5.972341 6.935705 7.621702 6.565206 21 H 4.883415 6.064931 6.755385 7.164524 5.857688 22 H 4.958058 6.236044 7.475637 8.363334 7.398314 23 H 5.873639 6.827688 7.690967 8.237207 7.059486 24 C 4.528654 4.832060 5.391329 6.069784 5.493005 25 H 5.580326 5.854544 6.380799 6.920277 6.199204 26 H 4.286556 4.218742 4.827366 5.776486 5.652797 27 H 4.613572 4.921055 5.041647 5.317048 4.475420 28 H 3.078293 3.965032 5.358183 6.660261 6.352325 29 Br 5.468205 5.991625 7.495237 8.829735 8.513996 16 17 18 19 20 16 H 0.000000 17 H 1.747659 0.000000 18 H 1.775181 1.772399 0.000000 19 C 4.506944 3.720759 5.312967 0.000000 20 C 4.267929 3.567079 5.272967 1.491348 0.000000 21 H 3.251368 2.712893 4.353539 2.110552 1.095532 22 H 4.860279 4.458112 6.088267 2.141973 1.088335 23 H 4.882918 3.886836 5.654144 2.134205 1.091550 24 C 4.723523 3.523188 5.017672 1.488780 2.582078 25 H 5.383507 3.974911 5.547177 2.130009 2.809396 26 H 5.408146 4.317199 5.615142 2.144874 3.498166 27 H 3.898610 2.591367 3.976601 2.117800 2.911948 28 H 4.882469 4.403896 5.839473 1.068093 2.221844 29 Br 7.083301 6.191498 7.851635 2.609979 3.164026 21 22 23 24 25 21 H 0.000000 22 H 1.776054 0.000000 23 H 1.782766 1.770340 0.000000 24 C 2.966718 3.482348 2.763223 0.000000 25 H 3.327425 3.724694 2.549380 1.090858 0.000000 26 H 3.932841 4.261741 3.749099 1.088274 1.770489 27 H 2.885081 3.917749 3.148176 1.095544 1.774328 28 H 2.786266 2.445313 3.032633 2.224791 3.003681 29 Br 4.225087 3.172160 3.154157 3.166423 3.054288 26 27 28 29 26 H 0.000000 27 H 1.771010 0.000000 28 H 2.439974 2.848434 0.000000 29 Br 3.289971 4.222216 2.656521 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576381 2.466680 0.099187 2 6 0 -2.791629 0.982436 -0.057499 3 6 0 -3.919295 0.476205 -0.698007 4 6 0 -4.147280 -0.894242 -0.809579 5 6 0 -3.219297 -1.774529 -0.254117 6 6 0 -2.082091 -1.315272 0.397663 7 6 0 -1.834406 0.093254 0.515988 8 8 0 -0.796519 0.569477 1.135080 9 6 0 -1.096645 -2.274118 1.004311 10 1 0 -0.101357 -2.172755 0.560750 11 1 0 -0.972556 -2.081483 2.074004 12 1 0 -1.421346 -3.309299 0.866505 13 1 0 -3.388235 -2.846622 -0.328361 14 1 0 -5.029845 -1.270470 -1.315177 15 1 0 -4.638399 1.174172 -1.119387 16 1 0 -2.522390 2.746640 1.156575 17 1 0 -1.632193 2.796120 -0.346559 18 1 0 -3.388989 3.029930 -0.366587 19 6 0 1.256858 0.505367 0.153322 20 6 0 1.624260 1.826555 0.739493 21 1 0 0.701769 2.370947 0.969357 22 1 0 2.198961 1.706525 1.655890 23 1 0 2.216760 2.407550 0.030360 24 6 0 0.800352 0.417174 -1.260995 25 1 0 1.504009 0.928080 -1.919640 26 1 0 0.702880 -0.615829 -1.589237 27 1 0 -0.177351 0.902740 -1.353401 28 1 0 1.226206 -0.358964 0.780072 29 35 0 3.685930 -0.372005 -0.223269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1086391 0.2374327 0.2127849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1046.3018800857 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.09D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999919 0.011775 -0.000831 -0.004794 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) = -3078.38621464 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.000440884 0.000262286 0.000779068 2 6 0.003069485 -0.000672315 0.000053338 3 6 0.000299766 0.000069719 -0.000835418 4 6 0.000391478 -0.000124667 -0.000645754 5 6 0.000114897 0.000170573 -0.000846739 6 6 -0.000965207 0.000606182 -0.001767362 7 6 -0.000687872 -0.001332302 0.000007145 8 8 0.000219311 0.000064541 0.003129782 9 6 -0.000699318 0.000329941 0.000081577 10 1 0.000177010 -0.000163625 0.000589058 11 1 -0.000662751 -0.000231224 0.000094800 12 1 -0.000260697 -0.000408800 -0.000267982 13 1 -0.000236213 0.000095739 -0.000267421 14 1 0.000127961 0.000053565 -0.000297805 15 1 0.000568293 -0.000006796 -0.000003250 16 1 -0.000231569 0.000221837 0.000219197 17 1 0.000254326 -0.000359086 0.000654020 18 1 0.000572303 0.000079971 -0.000145904 19 6 -0.005048796 0.003553450 -0.000434643 20 6 0.000543711 -0.000716399 -0.001075966 21 1 -0.000769802 0.000588905 0.001441283 22 1 0.000169983 -0.000282019 0.000055946 23 1 -0.000015950 -0.000077561 -0.000136054 24 6 0.001498810 -0.000348792 0.000160194 25 1 0.000274089 -0.000203628 -0.000197497 26 1 0.000004061 0.000078841 -0.000032389 27 1 -0.000195341 0.000217503 0.000318896 28 1 0.000258756 -0.001230130 -0.000347251 29 35 0.000788391 -0.000235711 -0.000282869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048796 RMS 0.000968135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004022355 RMS 0.000696680 Search for a saddle point. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01112 0.00096 0.00216 0.00796 0.01054 Eigenvalues --- 0.01306 0.01429 0.01551 0.01743 0.01805 Eigenvalues --- 0.02105 0.02155 0.02165 0.02177 0.02183 Eigenvalues --- 0.02249 0.02283 0.02617 0.02853 0.03874 Eigenvalues --- 0.04523 0.04823 0.05024 0.05312 0.06777 Eigenvalues --- 0.07062 0.07091 0.07118 0.07134 0.07511 Eigenvalues --- 0.08315 0.09455 0.10944 0.11418 0.12316 Eigenvalues --- 0.15978 0.15982 0.15992 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16046 0.17436 0.22076 0.23484 Eigenvalues --- 0.24823 0.24952 0.24992 0.25827 0.30026 Eigenvalues --- 0.31151 0.31668 0.31842 0.32258 0.33975 Eigenvalues --- 0.34091 0.34266 0.34287 0.34319 0.34414 Eigenvalues --- 0.34575 0.34580 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38611 Eigenvalues --- 0.39784 0.43940 0.45008 0.46599 0.46962 Eigenvalues --- 0.66072 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.47844 0.38360 0.29208 0.28869 0.27182 D60 D62 D61 D39 R17 1 -0.21439 -0.20852 -0.19456 -0.13311 -0.13278 RFO step: Lambda0=6.464485014D-04 Lambda=-7.45905957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04521299 RMS(Int)= 0.00234373 Iteration 2 RMS(Cart)= 0.00244436 RMS(Int)= 0.00015726 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00015715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84958 -0.00149 0.00000 -0.00308 -0.00308 2.84650 R2 2.06954 -0.00014 0.00000 -0.00109 -0.00109 2.06845 R3 2.06898 -0.00067 0.00000 -0.00119 -0.00119 2.06779 R4 2.06537 0.00058 0.00000 0.00108 0.00108 2.06644 R5 2.63083 -0.00088 0.00000 -0.00125 -0.00125 2.62958 R6 2.69629 0.00402 0.00000 0.00478 0.00478 2.70108 R7 2.63381 -0.00111 0.00000 -0.00185 -0.00186 2.63196 R8 2.05436 0.00050 0.00000 0.00076 0.00076 2.05512 R9 2.63520 0.00096 0.00000 0.00036 0.00035 2.63555 R10 2.04937 -0.00005 0.00000 -0.00011 -0.00011 2.04926 R11 2.62459 0.00043 0.00000 0.00117 0.00116 2.62575 R12 2.05575 -0.00026 0.00000 -0.00070 -0.00070 2.05505 R13 2.71180 -0.00220 0.00000 -0.00692 -0.00691 2.70489 R14 2.83995 0.00150 0.00000 0.00374 0.00374 2.84369 R15 2.45466 0.00053 0.00000 0.00569 0.00569 2.46035 R16 4.30274 0.00165 0.00000 -0.10528 -0.10529 4.19744 R17 4.43890 -0.00005 0.00000 -0.03356 -0.03354 4.40535 R18 4.25900 0.00093 0.00000 0.00186 0.00170 4.26070 R19 2.06804 -0.00035 0.00000 0.00055 0.00055 2.06858 R20 2.06728 0.00053 0.00000 -0.00062 -0.00062 2.06667 R21 2.06666 -0.00028 0.00000 -0.00058 -0.00058 2.06608 R22 2.81824 -0.00019 0.00000 0.00034 0.00038 2.81862 R23 2.81339 0.00105 0.00000 0.00430 0.00430 2.81768 R24 2.01840 0.00006 0.00000 0.00052 0.00084 2.01924 R25 4.93214 -0.00097 0.00000 0.10566 0.10562 5.03777 R26 2.07026 -0.00130 0.00000 -0.00489 -0.00483 2.06543 R27 2.05665 -0.00003 0.00000 -0.00008 -0.00008 2.05658 R28 2.06273 0.00001 0.00000 -0.00034 -0.00034 2.06239 R29 2.06142 -0.00011 0.00000 -0.00030 -0.00030 2.06112 R30 2.05654 -0.00001 0.00000 0.00007 0.00007 2.05661 R31 2.07028 -0.00035 0.00000 -0.00198 -0.00198 2.06830 R32 5.02010 0.00021 0.00000 0.03211 0.03211 5.05221 A1 1.93797 -0.00014 0.00000 -0.00099 -0.00100 1.93698 A2 1.95732 -0.00065 0.00000 -0.00319 -0.00319 1.95413 A3 1.93568 0.00013 0.00000 0.00084 0.00084 1.93652 A4 1.84798 0.00022 0.00000 0.00184 0.00183 1.84982 A5 1.89271 0.00027 0.00000 0.00328 0.00328 1.89599 A6 1.88874 0.00020 0.00000 -0.00156 -0.00156 1.88718 A7 2.11922 -0.00168 0.00000 -0.00524 -0.00526 2.11396 A8 2.06675 0.00063 0.00000 0.00396 0.00394 2.07069 A9 2.09639 0.00106 0.00000 0.00171 0.00170 2.09809 A10 2.12571 -0.00106 0.00000 -0.00378 -0.00377 2.12194 A11 2.07221 0.00081 0.00000 0.00314 0.00313 2.07535 A12 2.08526 0.00025 0.00000 0.00064 0.00064 2.08590 A13 2.07141 0.00009 0.00000 0.00123 0.00123 2.07264 A14 2.10780 -0.00038 0.00000 -0.00218 -0.00218 2.10562 A15 2.10397 0.00028 0.00000 0.00095 0.00095 2.10492 A16 2.12125 0.00129 0.00000 0.00263 0.00263 2.12387 A17 2.08471 -0.00039 0.00000 -0.00025 -0.00025 2.08446 A18 2.07723 -0.00090 0.00000 -0.00238 -0.00238 2.07484 A19 2.09969 -0.00087 0.00000 -0.00348 -0.00348 2.09621 A20 2.11223 0.00047 0.00000 0.00205 0.00204 2.11427 A21 2.07120 0.00040 0.00000 0.00138 0.00138 2.07258 A22 2.05189 -0.00051 0.00000 0.00170 0.00170 2.05359 A23 2.09340 0.00346 0.00000 0.00933 0.00932 2.10272 A24 2.13775 -0.00295 0.00000 -0.01115 -0.01116 2.12659 A25 2.09989 0.00117 0.00000 0.02456 0.02480 2.12469 A26 2.42981 0.00062 0.00000 -0.00591 -0.00671 2.42310 A27 2.08404 0.00108 0.00000 0.02776 0.02802 2.11206 A28 0.94708 -0.00064 0.00000 0.01337 0.01350 0.96058 A29 1.29985 -0.00079 0.00000 0.01725 0.01694 1.31679 A30 1.95374 0.00030 0.00000 0.00093 0.00093 1.95467 A31 1.93558 0.00058 0.00000 -0.00071 -0.00071 1.93487 A32 1.93732 0.00004 0.00000 0.00064 0.00064 1.93796 A33 1.85131 -0.00024 0.00000 0.00210 0.00210 1.85341 A34 1.88244 -0.00026 0.00000 -0.00332 -0.00332 1.87912 A35 1.90030 -0.00047 0.00000 0.00034 0.00034 1.90064 A36 1.59855 -0.00000 0.00000 0.00737 0.00728 1.60583 A37 1.70596 -0.00046 0.00000 0.00519 0.00515 1.71111 A38 2.71649 0.00029 0.00000 0.01556 0.01577 2.73226 A39 2.09602 0.00012 0.00000 0.00242 0.00215 2.09817 A40 2.08671 -0.00021 0.00000 0.00057 -0.00068 2.08603 A41 1.69636 -0.00008 0.00000 -0.01301 -0.01296 1.68340 A42 2.09521 0.00001 0.00000 0.00378 0.00311 2.09833 A43 1.69954 0.00021 0.00000 -0.01520 -0.01527 1.68427 A44 1.89151 -0.00048 0.00000 -0.00436 -0.00435 1.88717 A45 1.94264 0.00011 0.00000 -0.00005 -0.00021 1.94244 A46 1.92827 0.00025 0.00000 0.00115 0.00130 1.92957 A47 1.89946 0.00000 0.00000 0.00090 0.00092 1.90039 A48 1.90592 0.00015 0.00000 0.00238 0.00235 1.90827 A49 1.89557 -0.00003 0.00000 0.00005 0.00005 1.89562 A50 1.74244 0.00117 0.00000 -0.02167 -0.02168 1.72076 A51 1.92629 0.00007 0.00000 -0.00265 -0.00265 1.92364 A52 1.95005 0.00004 0.00000 -0.00059 -0.00060 1.94945 A53 1.90448 0.00021 0.00000 0.00583 0.00583 1.91031 A54 1.89677 0.00001 0.00000 -0.00211 -0.00212 1.89465 A55 1.89352 -0.00018 0.00000 -0.00173 -0.00173 1.89179 A56 1.89161 -0.00016 0.00000 0.00125 0.00125 1.89285 A57 2.67369 -0.00015 0.00000 -0.01598 -0.01560 2.65809 D1 2.08243 0.00037 0.00000 0.06015 0.06014 2.14257 D2 -1.01564 0.00018 0.00000 0.04857 0.04858 -0.96706 D3 -2.13718 0.00013 0.00000 0.05972 0.05971 -2.07747 D4 1.04794 -0.00006 0.00000 0.04814 0.04814 1.09608 D5 -0.02331 0.00003 0.00000 0.05611 0.05610 0.03280 D6 -3.12138 -0.00017 0.00000 0.04453 0.04454 -3.07684 D7 -3.10517 -0.00018 0.00000 -0.01067 -0.01064 -3.11581 D8 0.03506 -0.00012 0.00000 -0.00851 -0.00849 0.02658 D9 -0.00783 0.00001 0.00000 0.00115 0.00116 -0.00667 D10 3.13240 0.00007 0.00000 0.00331 0.00331 3.13571 D11 3.10338 0.00011 0.00000 0.00870 0.00872 3.11210 D12 -0.02001 0.00033 0.00000 0.01590 0.01596 -0.00405 D13 0.00472 -0.00002 0.00000 -0.00254 -0.00255 0.00217 D14 -3.11867 0.00020 0.00000 0.00466 0.00469 -3.11398 D15 0.00712 -0.00000 0.00000 0.00082 0.00082 0.00794 D16 -3.13785 0.00003 0.00000 0.00037 0.00037 -3.13748 D17 -3.13310 -0.00006 0.00000 -0.00136 -0.00135 -3.13445 D18 0.00511 -0.00002 0.00000 -0.00181 -0.00180 0.00331 D19 -0.00349 -0.00000 0.00000 -0.00133 -0.00134 -0.00484 D20 3.13472 -0.00001 0.00000 -0.00310 -0.00311 3.13161 D21 3.14147 -0.00004 0.00000 -0.00088 -0.00088 3.14058 D22 -0.00351 -0.00005 0.00000 -0.00265 -0.00265 -0.00616 D23 0.00068 -0.00001 0.00000 -0.00015 -0.00015 0.00053 D24 3.13062 -0.00023 0.00000 -0.00515 -0.00513 3.12549 D25 -3.13755 -0.00000 0.00000 0.00161 0.00160 -3.13595 D26 -0.00760 -0.00022 0.00000 -0.00339 -0.00338 -0.01098 D27 -0.00124 0.00002 0.00000 0.00207 0.00208 0.00083 D28 3.12165 -0.00013 0.00000 -0.00508 -0.00504 3.11661 D29 -3.13146 0.00024 0.00000 0.00695 0.00694 -3.12453 D30 -0.00857 0.00008 0.00000 -0.00021 -0.00018 -0.00875 D31 2.08725 -0.00032 0.00000 -0.12258 -0.12258 1.96468 D32 -2.13208 -0.00004 0.00000 -0.11980 -0.11980 -2.25188 D33 -0.01724 -0.00022 0.00000 -0.11941 -0.11941 -0.13666 D34 -1.06580 -0.00054 0.00000 -0.12752 -0.12752 -1.19332 D35 0.99806 -0.00026 0.00000 -0.12475 -0.12475 0.87331 D36 3.11289 -0.00044 0.00000 -0.12436 -0.12436 2.98853 D37 -1.83774 0.00007 0.00000 0.01092 0.01099 -1.82675 D38 -0.63306 0.00038 0.00000 0.05544 0.05529 -0.57777 D39 -2.38792 -0.00013 0.00000 -0.00526 -0.00516 -2.39308 D40 1.32298 0.00027 0.00000 0.01833 0.01839 1.34137 D41 2.52766 0.00059 0.00000 0.06285 0.06269 2.59035 D42 0.77280 0.00007 0.00000 0.00215 0.00223 0.77504 D43 2.50705 0.00004 0.00000 -0.01015 -0.01017 2.49688 D44 0.40107 -0.00003 0.00000 -0.01448 -0.01428 0.38680 D45 -1.83159 0.00010 0.00000 -0.01228 -0.01213 -1.84371 D46 0.21559 -0.00011 0.00000 0.00613 0.00606 0.22165 D47 -1.89039 -0.00018 0.00000 0.00180 0.00196 -1.88843 D48 2.16014 -0.00005 0.00000 0.00401 0.00411 2.16424 D49 -1.98887 -0.00093 0.00000 -0.06640 -0.06631 -2.05518 D50 -0.29991 -0.00008 0.00000 -0.00820 -0.00816 -0.30807 D51 0.05785 0.00001 0.00000 -0.00482 -0.00501 0.05285 D52 1.88060 0.00012 0.00000 -0.00836 -0.00785 1.87276 D53 -0.53153 -0.00040 0.00000 -0.01662 -0.01669 -0.54822 D54 -0.40315 0.00022 0.00000 -0.01322 -0.01311 -0.41625 D55 1.68505 -0.00002 0.00000 -0.01492 -0.01486 1.67020 D56 -2.49066 0.00019 0.00000 -0.01412 -0.01406 -2.50471 D57 1.34040 -0.00030 0.00000 -0.00249 -0.00248 1.33792 D58 -2.85458 -0.00054 0.00000 -0.00419 -0.00423 -2.85881 D59 -0.74711 -0.00033 0.00000 -0.00339 -0.00343 -0.75054 D60 -1.69140 0.00052 0.00000 -0.07342 -0.07338 -1.76477 D61 0.39680 0.00028 0.00000 -0.07512 -0.07513 0.32167 D62 2.50428 0.00049 0.00000 -0.07432 -0.07433 2.42995 D63 3.13581 -0.00006 0.00000 -0.02798 -0.02805 3.10776 D64 -1.05918 -0.00030 0.00000 -0.02968 -0.02980 -1.08898 D65 1.04830 -0.00010 0.00000 -0.02888 -0.02900 1.01930 D66 2.57142 -0.00011 0.00000 0.01378 0.01364 2.58506 D67 -1.59917 -0.00003 0.00000 0.00887 0.00873 -1.59044 D68 0.49225 -0.00006 0.00000 0.01390 0.01377 0.50602 D69 0.88921 0.00015 0.00000 0.00153 0.00154 0.89075 D70 3.00180 0.00023 0.00000 -0.00338 -0.00336 2.99844 D71 -1.18996 0.00020 0.00000 0.00165 0.00167 -1.18829 D72 -2.36271 -0.00069 0.00000 0.07261 0.07270 -2.29001 D73 -0.25012 -0.00061 0.00000 0.06770 0.06780 -0.18232 D74 1.84131 -0.00064 0.00000 0.07273 0.07283 1.91414 D75 -0.90441 0.00008 0.00000 0.02580 0.02582 -0.87859 D76 1.20819 0.00016 0.00000 0.02089 0.02091 1.22910 D77 -2.98357 0.00012 0.00000 0.02592 0.02594 -2.95763 D78 3.07765 0.00015 0.00000 0.00406 0.00410 3.08175 D79 0.39608 0.00003 0.00000 0.00423 0.00389 0.39996 D80 -1.71899 0.00018 0.00000 0.00637 0.00619 -1.71280 D81 2.49756 0.00013 0.00000 0.00442 0.00424 2.50179 Item Value Threshold Converged? Maximum Force 0.004022 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.233679 0.001800 NO RMS Displacement 0.045351 0.001200 NO Predicted change in Energy=-8.132249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087563 -0.029011 -0.013005 2 6 0 0.060066 -0.009976 1.492925 3 6 0 1.235751 -0.073552 2.234566 4 6 0 1.219761 -0.087175 3.627180 5 6 0 -0.009613 -0.045213 4.284445 6 6 0 -1.209145 0.015172 3.585763 7 6 0 -1.206135 0.035158 2.154540 8 8 0 -2.310520 0.063743 1.465613 9 6 0 -2.529532 0.039258 4.307196 10 1 0 -3.044005 0.998178 4.188699 11 1 0 -3.205909 -0.721234 3.906948 12 1 0 -2.394868 -0.134897 5.378122 13 1 0 -0.035338 -0.064783 5.371452 14 1 0 2.145468 -0.133176 4.190140 15 1 0 2.187216 -0.112623 1.709310 16 1 0 -0.509806 -0.858011 -0.405445 17 1 0 -0.342092 0.881451 -0.441711 18 1 0 1.111211 -0.129630 -0.384209 19 6 0 -3.497435 1.927325 1.237616 20 6 0 -3.854638 1.589798 -0.170645 21 1 0 -3.093409 0.909439 -0.560821 22 1 0 -4.825462 1.101087 -0.225846 23 1 0 -3.882975 2.491134 -0.785361 24 6 0 -2.407774 2.904636 1.521762 25 1 0 -2.566985 3.822240 0.954066 26 1 0 -2.358482 3.155940 2.579514 27 1 0 -1.446316 2.475784 1.222408 28 1 0 -4.003423 1.437219 2.041075 29 35 0 -5.525644 3.603114 1.667695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506301 0.000000 3 C 2.524262 1.391513 0.000000 4 C 3.812637 2.430205 1.392772 0.000000 5 C 4.298579 2.792612 2.398695 1.394675 0.000000 6 C 3.825511 2.447755 2.794839 2.431414 1.389489 7 C 2.525079 1.429349 2.445614 2.840529 2.444303 8 O 2.818814 2.371890 3.631278 4.142226 3.640311 9 C 5.051532 3.824731 4.299520 3.812559 2.521437 10 H 5.340052 4.233065 4.825304 4.435425 3.210197 11 H 5.166446 4.123105 4.790063 4.479604 3.288741 12 H 5.936154 4.597507 4.802822 4.016667 2.625569 13 H 5.385978 3.880087 3.384641 2.149013 1.087487 14 H 4.681052 3.411605 2.157639 1.084423 2.158936 15 H 2.716966 2.140590 1.087523 2.148219 3.385546 16 H 1.094577 2.155859 3.260676 4.455071 4.786012 17 H 1.094227 2.167761 3.250243 4.464694 4.827608 18 H 1.093514 2.154728 2.622334 4.013082 4.802052 19 C 4.271242 4.058834 5.234546 5.658636 5.033783 20 C 4.264545 4.544409 5.870591 6.556313 6.107807 21 H 3.361454 3.873965 5.246150 6.093934 5.822179 22 H 5.045813 5.296888 6.646180 7.266533 6.696949 23 H 4.765798 5.195547 6.472939 7.221919 6.865779 24 C 4.145902 3.819166 4.759514 5.151964 4.699490 25 H 4.776399 4.677355 5.592645 6.063704 5.708657 26 H 4.779979 4.129537 4.844287 4.941581 4.321036 27 H 3.186382 2.919139 3.836283 4.411310 4.218485 28 H 4.806791 4.348193 5.456080 5.667553 4.814647 29 Br 6.893850 6.654707 7.717233 7.934627 7.112262 6 7 8 9 10 6 C 0.000000 7 C 1.431365 0.000000 8 O 2.389649 1.301962 0.000000 9 C 1.504814 2.526920 2.850116 0.000000 10 H 2.167151 2.905681 2.970921 1.094647 0.000000 11 H 2.152329 2.764446 2.716253 1.093632 1.749850 12 H 2.154301 3.439984 3.918457 1.093320 1.766342 13 H 2.138434 3.424802 4.522007 2.713756 3.403068 14 H 3.411848 3.924951 5.226629 4.679643 5.311365 15 H 3.882355 3.425624 4.507785 5.387002 5.894652 16 H 4.145029 2.799312 2.755551 5.205129 5.565408 17 H 4.209841 2.864140 2.860286 5.295875 5.362337 18 H 4.600619 3.441292 3.894545 5.940775 6.280865 19 C 3.795575 3.109840 2.221191 3.731481 3.126948 20 C 4.856818 3.852008 2.718545 4.920482 4.473368 21 H 4.641586 3.420433 2.331212 4.977224 4.750607 22 H 5.365195 4.461163 3.203443 5.191073 4.761554 23 H 5.690912 4.673362 3.664932 5.811853 5.260614 24 C 3.747774 3.174626 2.843112 3.997982 3.339450 25 H 4.823207 4.199410 3.801810 5.055278 4.320385 26 H 3.492554 3.353772 3.287059 3.567611 2.777653 27 H 3.419986 2.623588 2.573702 4.077491 3.678969 28 H 3.495177 3.131049 2.254665 3.043346 2.392808 29 Br 5.931650 5.623654 4.785918 5.352076 4.393141 11 12 13 14 15 11 H 0.000000 12 H 1.779307 0.000000 13 H 3.553621 2.360581 0.000000 14 H 5.391034 4.693182 2.481147 0.000000 15 H 5.855410 5.869938 4.284077 2.481266 0.000000 16 H 5.087673 6.125848 5.850373 5.356797 3.507381 17 H 5.448016 6.254383 5.897653 5.354574 3.465902 18 H 6.115681 6.745152 5.869106 4.689815 2.353911 19 C 3.771629 4.755229 5.748322 6.693685 6.057982 20 C 4.731648 5.991187 6.931056 7.614878 6.552593 21 H 4.757385 6.070391 6.744833 7.148742 5.838074 22 H 4.798312 6.232167 7.458839 8.343752 7.375335 23 H 5.726735 6.862873 7.696971 8.245286 7.060464 24 C 4.412830 4.910239 5.409807 6.089381 5.500269 25 H 5.456271 5.938083 6.405582 6.951597 6.217392 26 H 4.184817 4.320085 4.854376 5.804995 5.666050 27 H 4.530325 4.998536 5.065561 5.339946 4.487703 28 H 2.962504 4.024286 5.393804 6.700259 6.390312 29 Br 5.394016 6.127132 7.570650 8.897671 8.561346 16 17 18 19 20 16 H 0.000000 17 H 1.747904 0.000000 18 H 1.777269 1.771350 0.000000 19 C 4.402689 3.724269 5.301038 0.000000 20 C 4.151482 3.593496 5.259440 1.491549 0.000000 21 H 3.134170 2.754036 4.334707 2.105637 1.092976 22 H 4.742911 4.493933 6.064967 2.141972 1.088294 23 H 4.768582 3.904744 5.654310 2.135171 1.091368 24 C 4.633996 3.495074 5.022226 1.491053 2.585818 25 H 5.290086 3.942916 5.562139 2.129987 2.811908 26 H 5.332859 4.285665 5.622935 2.146486 3.500666 27 H 3.826375 2.555484 3.988778 2.123235 2.919860 28 H 4.843439 4.458525 5.873372 1.068538 2.221964 29 Br 7.025537 6.223042 7.886161 2.665871 3.197686 21 22 23 24 25 21 H 0.000000 22 H 1.774526 0.000000 23 H 1.782019 1.770189 0.000000 24 C 2.964467 3.485992 2.769480 0.000000 25 H 3.325120 3.727947 2.555246 1.090699 0.000000 26 H 3.930470 4.263621 3.753456 1.088312 1.769042 27 H 2.888989 3.925030 3.157321 1.094499 1.772244 28 H 2.806518 2.434680 3.018938 2.229147 2.988858 29 Br 4.258866 3.214949 3.154734 3.198481 3.051384 26 27 28 29 26 H 0.000000 27 H 1.770987 0.000000 28 H 2.439211 2.878824 0.000000 29 Br 3.326003 4.255592 2.673513 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557611 2.468411 0.088687 2 6 0 -2.794061 0.987871 -0.056349 3 6 0 -3.935553 0.500060 -0.685113 4 6 0 -4.178561 -0.866723 -0.797655 5 6 0 -3.254159 -1.759361 -0.255624 6 6 0 -2.102257 -1.318391 0.384180 7 6 0 -1.838212 0.083487 0.501755 8 8 0 -0.783803 0.534582 1.118068 9 6 0 -1.123297 -2.292001 0.982668 10 1 0 -0.167973 -2.293574 0.448248 11 1 0 -0.893061 -2.025880 2.018140 12 1 0 -1.518679 -3.311038 0.958468 13 1 0 -3.437583 -2.828753 -0.328991 14 1 0 -5.071445 -1.230316 -1.294176 15 1 0 -4.651512 1.207231 -1.097444 16 1 0 -2.430556 2.743827 1.140401 17 1 0 -1.642802 2.788445 -0.419285 18 1 0 -3.393563 3.040185 -0.323660 19 6 0 1.227561 0.491482 0.176662 20 6 0 1.597125 1.803185 0.782939 21 1 0 0.675486 2.348775 1.000906 22 1 0 2.153694 1.668047 1.708333 23 1 0 2.207485 2.386592 0.091432 24 6 0 0.789999 0.419471 -1.246923 25 1 0 1.509115 0.930157 -1.888558 26 1 0 0.692907 -0.609975 -1.586387 27 1 0 -0.180892 0.912995 -1.355237 28 1 0 1.244250 -0.390576 0.779546 29 35 0 3.719706 -0.363364 -0.229933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1169040 0.2347385 0.2106755 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1044.0887821628 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.07D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.004051 0.000004 0.000835 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) = -3078.38629060 A.U. after 13 cycles NFock= 13 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 0.000105063 -0.000181287 0.000177891 2 6 0.000566916 0.000018266 -0.000078934 3 6 -0.000010055 0.000146755 -0.000274808 4 6 -0.000063710 0.000014002 0.000119071 5 6 0.000250196 0.000085981 -0.000092957 6 6 -0.000339128 -0.000152351 -0.000562337 7 6 -0.000114183 -0.000955013 0.000475610 8 8 0.000795566 0.000591983 0.000427528 9 6 0.000039073 0.000096547 -0.000082820 10 1 -0.000126206 0.000105311 0.000058441 11 1 -0.000063333 0.000024360 -0.000079944 12 1 0.000013622 -0.000088243 -0.000063093 13 1 -0.000036911 0.000020513 -0.000036916 14 1 0.000000237 -0.000008072 -0.000018726 15 1 0.000036354 -0.000071525 0.000007847 16 1 -0.000114565 0.000103930 -0.000005808 17 1 -0.000011651 -0.000011725 -0.000005183 18 1 0.000040983 0.000069192 0.000012091 19 6 -0.000662068 0.000448239 -0.000215953 20 6 -0.000362456 0.000298907 -0.000175783 21 1 0.000063441 -0.000183509 0.000297920 22 1 0.000068203 -0.000105755 0.000057153 23 1 -0.000003526 -0.000035398 -0.000019700 24 6 0.000080784 -0.000143676 0.000098968 25 1 0.000050775 -0.000063097 -0.000113401 26 1 -0.000071629 0.000053872 -0.000020912 27 1 -0.000036528 -0.000089233 0.000119838 28 1 -0.000053650 -0.000234112 0.000038275 29 35 -0.000041614 0.000245137 -0.000043357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955013 RMS 0.000234342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831357 RMS 0.000145450 Search for a saddle point. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01009 0.00096 0.00207 0.00795 0.01052 Eigenvalues --- 0.01313 0.01430 0.01552 0.01743 0.01801 Eigenvalues --- 0.02109 0.02155 0.02165 0.02177 0.02183 Eigenvalues --- 0.02246 0.02284 0.02613 0.02851 0.03871 Eigenvalues --- 0.04510 0.04823 0.05024 0.05312 0.06759 Eigenvalues --- 0.07062 0.07091 0.07117 0.07134 0.07488 Eigenvalues --- 0.08299 0.09420 0.10942 0.11401 0.12290 Eigenvalues --- 0.15978 0.15981 0.15989 0.15993 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16046 0.17396 0.22076 0.23481 Eigenvalues --- 0.24822 0.24954 0.24992 0.25792 0.30013 Eigenvalues --- 0.31104 0.31666 0.31842 0.32183 0.33975 Eigenvalues --- 0.34092 0.34266 0.34287 0.34319 0.34414 Eigenvalues --- 0.34575 0.34580 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38612 Eigenvalues --- 0.39768 0.43934 0.45008 0.46600 0.46962 Eigenvalues --- 0.66072 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.47018 0.38939 0.29028 0.28672 0.27052 D60 D62 D61 D39 R17 1 -0.21270 -0.20727 -0.19497 -0.13740 -0.13507 RFO step: Lambda0=1.477638354D-05 Lambda=-6.49523022D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01532878 RMS(Int)= 0.00033491 Iteration 2 RMS(Cart)= 0.00034960 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84650 -0.00018 0.00000 -0.00064 -0.00064 2.84586 R2 2.06845 -0.00001 0.00000 -0.00014 -0.00014 2.06831 R3 2.06779 -0.00000 0.00000 0.00007 0.00007 2.06786 R4 2.06644 0.00003 0.00000 -0.00000 -0.00000 2.06644 R5 2.62958 -0.00017 0.00000 -0.00055 -0.00055 2.62903 R6 2.70108 0.00050 0.00000 0.00116 0.00116 2.70223 R7 2.63196 0.00007 0.00000 0.00051 0.00051 2.63247 R8 2.05512 0.00003 0.00000 0.00001 0.00001 2.05513 R9 2.63555 0.00002 0.00000 -0.00036 -0.00036 2.63520 R10 2.04926 -0.00001 0.00000 -0.00003 -0.00003 2.04923 R11 2.62575 0.00016 0.00000 0.00060 0.00060 2.62635 R12 2.05505 -0.00004 0.00000 -0.00013 -0.00013 2.05492 R13 2.70489 -0.00083 0.00000 -0.00344 -0.00344 2.70145 R14 2.84369 0.00004 0.00000 0.00012 0.00012 2.84380 R15 2.46035 -0.00007 0.00000 0.00055 0.00055 2.46090 R16 4.19744 0.00044 0.00000 -0.01437 -0.01437 4.18307 R17 4.40535 -0.00007 0.00000 -0.00612 -0.00612 4.39923 R18 4.26070 0.00040 0.00000 0.01145 0.01144 4.27214 R19 2.06858 0.00014 0.00000 0.00121 0.00121 2.06979 R20 2.06667 0.00005 0.00000 -0.00049 -0.00049 2.06617 R21 2.06608 -0.00005 0.00000 -0.00011 -0.00011 2.06597 R22 2.81862 -0.00011 0.00000 -0.00060 -0.00059 2.81803 R23 2.81768 -0.00013 0.00000 -0.00058 -0.00058 2.81710 R24 2.01924 -0.00005 0.00000 0.00045 0.00047 2.01971 R25 5.03777 -0.00002 0.00000 0.03140 0.03140 5.06916 R26 2.06543 0.00003 0.00000 0.00034 0.00035 2.06578 R27 2.05658 -0.00002 0.00000 -0.00008 -0.00008 2.05650 R28 2.06239 -0.00002 0.00000 -0.00023 -0.00023 2.06215 R29 2.06112 -0.00000 0.00000 0.00002 0.00002 2.06114 R30 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R31 2.06830 -0.00003 0.00000 -0.00030 -0.00030 2.06801 R32 5.05221 0.00022 0.00000 0.01598 0.01598 5.06819 A1 1.93698 0.00003 0.00000 0.00032 0.00032 1.93729 A2 1.95413 -0.00003 0.00000 -0.00019 -0.00019 1.95393 A3 1.93652 -0.00001 0.00000 0.00008 0.00008 1.93660 A4 1.84982 -0.00007 0.00000 -0.00097 -0.00097 1.84885 A5 1.89599 0.00009 0.00000 0.00167 0.00167 1.89766 A6 1.88718 -0.00001 0.00000 -0.00092 -0.00092 1.88626 A7 2.11396 -0.00002 0.00000 0.00011 0.00011 2.11407 A8 2.07069 0.00001 0.00000 0.00031 0.00031 2.07101 A9 2.09809 0.00002 0.00000 -0.00043 -0.00043 2.09766 A10 2.12194 -0.00017 0.00000 -0.00083 -0.00083 2.12111 A11 2.07535 0.00011 0.00000 0.00067 0.00067 2.07602 A12 2.08590 0.00006 0.00000 0.00016 0.00016 2.08606 A13 2.07264 0.00001 0.00000 0.00046 0.00046 2.07310 A14 2.10562 -0.00002 0.00000 -0.00040 -0.00040 2.10522 A15 2.10492 0.00001 0.00000 -0.00007 -0.00007 2.10486 A16 2.12387 0.00009 0.00000 0.00003 0.00003 2.12390 A17 2.08446 -0.00001 0.00000 0.00025 0.00025 2.08470 A18 2.07484 -0.00009 0.00000 -0.00028 -0.00028 2.07457 A19 2.09621 -0.00007 0.00000 -0.00054 -0.00054 2.09567 A20 2.11427 0.00030 0.00000 0.00217 0.00216 2.11644 A21 2.07258 -0.00023 0.00000 -0.00154 -0.00155 2.07103 A22 2.05359 0.00013 0.00000 0.00131 0.00131 2.05490 A23 2.10272 0.00052 0.00000 0.00275 0.00275 2.10546 A24 2.12659 -0.00065 0.00000 -0.00400 -0.00400 2.12258 A25 2.12469 0.00039 0.00000 0.00982 0.00984 2.13454 A26 2.42310 0.00025 0.00000 -0.00214 -0.00219 2.42090 A27 2.11206 0.00032 0.00000 0.01041 0.01044 2.12250 A28 0.96058 -0.00013 0.00000 0.00132 0.00133 0.96191 A29 1.31679 -0.00019 0.00000 0.00175 0.00173 1.31852 A30 1.95467 0.00015 0.00000 0.00101 0.00101 1.95568 A31 1.93487 -0.00003 0.00000 -0.00200 -0.00200 1.93287 A32 1.93796 -0.00006 0.00000 0.00003 0.00003 1.93799 A33 1.85341 -0.00007 0.00000 0.00007 0.00008 1.85349 A34 1.87912 -0.00001 0.00000 -0.00020 -0.00020 1.87892 A35 1.90064 0.00001 0.00000 0.00116 0.00116 1.90180 A36 1.60583 0.00006 0.00000 0.00092 0.00091 1.60674 A37 1.71111 -0.00018 0.00000 -0.00053 -0.00053 1.71058 A38 2.73226 0.00014 0.00000 0.00595 0.00597 2.73823 A39 2.09817 0.00012 0.00000 0.00177 0.00177 2.09994 A40 2.08603 -0.00005 0.00000 -0.00077 -0.00084 2.08519 A41 1.68340 -0.00011 0.00000 -0.00292 -0.00292 1.68049 A42 2.09833 -0.00007 0.00000 -0.00050 -0.00051 2.09781 A43 1.68427 0.00005 0.00000 -0.00377 -0.00378 1.68049 A44 1.88717 -0.00019 0.00000 -0.00274 -0.00274 1.88443 A45 1.94244 -0.00001 0.00000 -0.00042 -0.00043 1.94200 A46 1.92957 0.00010 0.00000 0.00123 0.00124 1.93082 A47 1.90039 0.00003 0.00000 -0.00021 -0.00021 1.90018 A48 1.90827 0.00006 0.00000 0.00109 0.00109 1.90936 A49 1.89562 0.00001 0.00000 0.00104 0.00104 1.89666 A50 1.72076 0.00029 0.00000 -0.00275 -0.00276 1.71800 A51 1.92364 -0.00002 0.00000 -0.00052 -0.00052 1.92312 A52 1.94945 -0.00001 0.00000 -0.00045 -0.00045 1.94900 A53 1.91031 -0.00008 0.00000 0.00024 0.00024 1.91054 A54 1.89465 0.00003 0.00000 0.00003 0.00003 1.89467 A55 1.89179 0.00004 0.00000 0.00026 0.00026 1.89205 A56 1.89285 0.00003 0.00000 0.00047 0.00047 1.89333 A57 2.65809 -0.00005 0.00000 -0.00386 -0.00384 2.65425 D1 2.14257 0.00009 0.00000 0.00801 0.00801 2.15058 D2 -0.96706 0.00009 0.00000 0.00820 0.00820 -0.95887 D3 -2.07747 0.00001 0.00000 0.00687 0.00687 -2.07060 D4 1.09608 0.00001 0.00000 0.00706 0.00706 1.10315 D5 0.03280 -0.00003 0.00000 0.00562 0.00562 0.03842 D6 -3.07684 -0.00003 0.00000 0.00581 0.00581 -3.07103 D7 -3.11581 -0.00000 0.00000 -0.00015 -0.00015 -3.11596 D8 0.02658 -0.00004 0.00000 -0.00224 -0.00224 0.02434 D9 -0.00667 -0.00000 0.00000 -0.00033 -0.00033 -0.00701 D10 3.13571 -0.00003 0.00000 -0.00242 -0.00242 3.13329 D11 3.11210 0.00001 0.00000 -0.00035 -0.00035 3.11175 D12 -0.00405 -0.00001 0.00000 -0.00257 -0.00257 -0.00662 D13 0.00217 0.00001 0.00000 -0.00017 -0.00017 0.00200 D14 -3.11398 -0.00001 0.00000 -0.00239 -0.00239 -3.11637 D15 0.00794 -0.00001 0.00000 0.00014 0.00013 0.00807 D16 -3.13748 -0.00001 0.00000 -0.00052 -0.00052 -3.13800 D17 -3.13445 0.00003 0.00000 0.00224 0.00223 -3.13222 D18 0.00331 0.00002 0.00000 0.00158 0.00158 0.00490 D19 -0.00484 0.00001 0.00000 0.00060 0.00060 -0.00424 D20 3.13161 0.00002 0.00000 0.00074 0.00074 3.13235 D21 3.14058 0.00001 0.00000 0.00125 0.00125 -3.14136 D22 -0.00616 0.00002 0.00000 0.00139 0.00139 -0.00476 D23 0.00053 -0.00000 0.00000 -0.00112 -0.00112 -0.00059 D24 3.12549 0.00003 0.00000 0.00503 0.00504 3.13053 D25 -3.13595 -0.00001 0.00000 -0.00126 -0.00126 -3.13721 D26 -0.01098 0.00002 0.00000 0.00489 0.00489 -0.00609 D27 0.00083 -0.00000 0.00000 0.00088 0.00088 0.00171 D28 3.11661 0.00003 0.00000 0.00324 0.00323 3.11984 D29 -3.12453 -0.00004 0.00000 -0.00516 -0.00515 -3.12968 D30 -0.00875 -0.00000 0.00000 -0.00280 -0.00280 -0.01155 D31 1.96468 -0.00006 0.00000 -0.05210 -0.05210 1.91258 D32 -2.25188 -0.00007 0.00000 -0.05268 -0.05268 -2.30456 D33 -0.13666 -0.00012 0.00000 -0.05255 -0.05255 -0.18921 D34 -1.19332 -0.00003 0.00000 -0.04602 -0.04602 -1.23934 D35 0.87331 -0.00004 0.00000 -0.04660 -0.04660 0.82671 D36 2.98853 -0.00009 0.00000 -0.04647 -0.04647 2.94205 D37 -1.82675 -0.00006 0.00000 0.00734 0.00736 -1.81938 D38 -0.57777 0.00019 0.00000 0.01862 0.01860 -0.55917 D39 -2.39308 -0.00011 0.00000 0.00362 0.00362 -2.38946 D40 1.34137 -0.00009 0.00000 0.00495 0.00497 1.34634 D41 2.59035 0.00016 0.00000 0.01622 0.01620 2.60655 D42 0.77504 -0.00014 0.00000 0.00123 0.00123 0.77627 D43 2.49688 0.00012 0.00000 -0.00269 -0.00269 2.49419 D44 0.38680 0.00001 0.00000 -0.00460 -0.00459 0.38220 D45 -1.84371 0.00013 0.00000 -0.00267 -0.00265 -1.84636 D46 0.22165 -0.00002 0.00000 0.00353 0.00353 0.22517 D47 -1.88843 -0.00012 0.00000 0.00162 0.00162 -1.88681 D48 2.16424 -0.00001 0.00000 0.00355 0.00357 2.16781 D49 -2.05518 -0.00033 0.00000 -0.02290 -0.02289 -2.07807 D50 -0.30807 0.00003 0.00000 -0.00472 -0.00471 -0.31279 D51 0.05285 0.00003 0.00000 -0.00535 -0.00536 0.04749 D52 1.87276 0.00012 0.00000 -0.00174 -0.00170 1.87106 D53 -0.54822 -0.00015 0.00000 -0.00328 -0.00328 -0.55150 D54 -0.41625 0.00011 0.00000 -0.00625 -0.00624 -0.42249 D55 1.67020 0.00003 0.00000 -0.00849 -0.00848 1.66171 D56 -2.50471 0.00010 0.00000 -0.00661 -0.00661 -2.51132 D57 1.33792 -0.00004 0.00000 -0.00606 -0.00605 1.33187 D58 -2.85881 -0.00013 0.00000 -0.00830 -0.00830 -2.86711 D59 -0.75054 -0.00005 0.00000 -0.00642 -0.00642 -0.75696 D60 -1.76477 0.00006 0.00000 -0.02110 -0.02110 -1.78587 D61 0.32167 -0.00003 0.00000 -0.02334 -0.02334 0.29833 D62 2.42995 0.00005 0.00000 -0.02147 -0.02147 2.40848 D63 3.10776 -0.00003 0.00000 -0.01190 -0.01191 3.09585 D64 -1.08898 -0.00011 0.00000 -0.01414 -0.01415 -1.10313 D65 1.01930 -0.00004 0.00000 -0.01227 -0.01228 1.00702 D66 2.58506 -0.00007 0.00000 -0.00194 -0.00195 2.58311 D67 -1.59044 -0.00004 0.00000 -0.00255 -0.00256 -1.59300 D68 0.50602 -0.00006 0.00000 -0.00208 -0.00209 0.50392 D69 0.89075 -0.00006 0.00000 -0.00308 -0.00308 0.88767 D70 2.99844 -0.00003 0.00000 -0.00369 -0.00369 2.99475 D71 -1.18829 -0.00006 0.00000 -0.00323 -0.00322 -1.19151 D72 -2.29001 -0.00016 0.00000 0.01206 0.01207 -2.27794 D73 -0.18232 -0.00013 0.00000 0.01145 0.01145 -0.17087 D74 1.91414 -0.00015 0.00000 0.01192 0.01192 1.92606 D75 -0.87859 0.00001 0.00000 0.00228 0.00229 -0.87631 D76 1.22910 0.00004 0.00000 0.00167 0.00167 1.23077 D77 -2.95763 0.00001 0.00000 0.00214 0.00214 -2.95549 D78 3.08175 0.00005 0.00000 0.00156 0.00156 3.08332 D79 0.39996 -0.00004 0.00000 0.00492 0.00490 0.40486 D80 -1.71280 0.00007 0.00000 0.00719 0.00717 -1.70563 D81 2.50179 0.00000 0.00000 0.00542 0.00540 2.50720 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.087391 0.001800 NO RMS Displacement 0.015347 0.001200 NO Predicted change in Energy=-2.571887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087957 -0.023736 -0.011400 2 6 0 0.062286 -0.008357 1.494266 3 6 0 1.238454 -0.075094 2.234319 4 6 0 1.222813 -0.091865 3.627172 5 6 0 -0.005871 -0.050046 4.285337 6 6 0 -1.206166 0.012581 3.587533 7 6 0 -1.203412 0.036406 2.158188 8 8 0 -2.310841 0.070724 1.473876 9 6 0 -2.527352 0.043106 4.307384 10 1 0 -3.015277 1.020657 4.230090 11 1 0 -3.222400 -0.679957 3.872011 12 1 0 -2.400677 -0.181142 5.369876 13 1 0 -0.031064 -0.071361 5.372253 14 1 0 2.148796 -0.140789 4.189395 15 1 0 2.189555 -0.116142 1.708541 16 1 0 -0.517297 -0.846054 -0.405610 17 1 0 -0.334894 0.891352 -0.437106 18 1 0 1.110451 -0.130347 -0.384106 19 6 0 -3.497977 1.923984 1.237031 20 6 0 -3.854818 1.579674 -0.169348 21 1 0 -3.087320 0.904257 -0.556338 22 1 0 -4.820812 1.081167 -0.220773 23 1 0 -3.892036 2.478173 -0.787512 24 6 0 -2.411000 2.904406 1.519127 25 1 0 -2.570471 3.818470 0.945798 26 1 0 -2.366075 3.161638 2.575629 27 1 0 -1.447945 2.475763 1.225232 28 1 0 -4.012877 1.445781 2.042328 29 35 0 -5.536199 3.618143 1.650796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505964 0.000000 3 C 2.523794 1.391224 0.000000 4 C 3.812052 2.429626 1.393041 0.000000 5 C 4.297842 2.792214 2.399093 1.394487 0.000000 6 C 3.824708 2.447687 2.795540 2.431546 1.389806 7 C 2.525542 1.429960 2.445596 2.839178 2.442609 8 O 2.822976 2.374531 3.632772 4.141235 3.637552 9 C 5.049376 3.823938 4.300333 3.813743 2.523297 10 H 5.358270 4.244408 4.824729 4.422965 3.194681 11 H 5.144897 4.110216 4.790315 4.490625 3.303586 12 H 5.930953 4.595258 4.804814 4.021774 2.632206 13 H 5.385179 3.879622 3.385014 2.148938 1.087417 14 H 4.680539 3.410980 2.157628 1.084405 2.158710 15 H 2.717251 2.140749 1.087529 2.148563 3.385874 16 H 1.094504 2.155733 3.262862 4.456469 4.785412 17 H 1.094265 2.167354 3.247454 4.462232 4.826588 18 H 1.093513 2.154487 2.622134 4.013035 4.801700 19 C 4.267448 4.059013 5.236858 5.662356 5.038231 20 C 4.259266 4.542374 5.870034 6.556671 6.108568 21 H 3.352688 3.867539 5.240155 6.088617 5.817890 22 H 5.035937 5.288957 6.639211 7.260033 6.690914 23 H 4.764687 5.198654 6.478624 7.228845 6.872261 24 C 4.142623 3.821250 4.765233 5.160048 4.708009 25 H 4.769279 4.677268 5.597146 6.072025 5.717964 26 H 4.781381 4.137046 4.856497 4.956929 4.336886 27 H 3.183669 2.919594 3.839514 4.415311 4.221792 28 H 4.816027 4.361403 5.470503 5.682300 4.829564 29 Br 6.903428 6.672259 7.737986 7.959552 7.140094 6 7 8 9 10 6 C 0.000000 7 C 1.429546 0.000000 8 O 2.385631 1.302252 0.000000 9 C 1.504875 2.524263 2.841902 0.000000 10 H 2.168405 2.923078 2.999220 1.095286 0.000000 11 H 2.150753 2.743479 2.673110 1.093371 1.750202 12 H 2.154329 3.434489 3.905167 1.093263 1.766682 13 H 2.138489 3.422897 4.518287 2.716340 3.376769 14 H 3.411969 3.923583 5.225624 4.681250 5.293229 15 H 3.883053 3.426029 4.510382 5.387815 5.894133 16 H 4.142099 2.796882 2.754950 5.200311 5.586970 17 H 4.210590 2.867195 2.868736 5.294957 5.383669 18 H 4.600115 3.441661 3.898431 5.939173 6.295812 19 C 3.798779 3.110709 2.213586 3.729194 3.163448 20 C 4.856469 3.850851 2.713112 4.915723 4.513577 21 H 4.637401 3.416274 2.327974 4.971010 4.788385 22 H 5.358240 4.453826 3.192614 5.180901 4.803519 23 H 5.695091 4.676331 3.661948 5.809464 5.298055 24 C 3.754009 3.176806 2.835813 3.996868 3.356037 25 H 4.829584 4.200327 3.793662 5.055244 4.337301 26 H 3.505124 3.360523 3.281868 3.570746 2.782536 27 H 3.421430 2.623102 2.567221 4.072173 3.688229 28 H 3.509893 3.145291 2.260718 3.050371 2.441770 29 Br 5.958205 5.644407 4.797751 5.375082 4.444630 11 12 13 14 15 11 H 0.000000 12 H 1.779787 0.000000 13 H 3.578511 2.372156 0.000000 14 H 5.407512 4.700306 2.481081 0.000000 15 H 5.855574 5.871953 4.284383 2.481311 0.000000 16 H 5.063913 6.111094 5.849810 5.359060 3.511333 17 H 5.419888 6.256096 5.896421 5.351499 3.462902 18 H 6.098377 6.740839 5.868748 4.689902 2.354536 19 C 3.714778 4.766134 5.753343 6.698193 6.060731 20 C 4.673165 5.991494 6.932269 7.615906 6.552611 21 H 4.705131 6.063793 6.740973 7.143600 5.832350 22 H 4.733642 6.221401 7.453318 8.337757 7.368924 23 H 5.668629 6.870919 7.703891 8.253498 7.067284 24 C 4.363725 4.934469 5.419028 6.098795 5.506787 25 H 5.405884 5.966422 6.416609 6.961907 6.222604 26 H 4.143881 4.356971 4.870900 5.821884 5.678860 27 H 4.484718 5.014471 5.068843 5.345012 4.492545 28 H 2.913993 4.039634 5.407861 6.715156 6.404778 29 Br 5.362940 6.172327 7.600539 8.923745 8.581113 16 17 18 19 20 16 H 0.000000 17 H 1.747238 0.000000 18 H 1.778276 1.770791 0.000000 19 C 4.388147 3.724803 5.299620 0.000000 20 C 4.132677 3.596575 5.255872 1.491237 0.000000 21 H 3.113090 2.755038 4.326818 2.103486 1.093161 22 H 4.718960 4.495141 6.055933 2.141360 1.088254 23 H 4.752389 3.910761 5.656147 2.135692 1.091244 24 C 4.621329 3.491340 5.023211 1.490746 2.586595 25 H 5.272534 3.934241 5.559765 2.129357 2.811638 26 H 5.326102 4.284445 5.628804 2.145888 3.500552 27 H 3.815785 2.551981 3.990885 2.123023 2.922476 28 H 4.843964 4.470183 5.883898 1.068786 2.221355 29 Br 7.024759 6.232841 7.897466 2.682485 3.208633 21 22 23 24 25 21 H 0.000000 22 H 1.774512 0.000000 23 H 1.782757 1.770718 0.000000 24 C 2.960669 3.486925 2.774117 0.000000 25 H 3.319064 3.730650 2.558768 1.090711 0.000000 26 H 3.927490 4.263092 3.755848 1.088294 1.769055 27 H 2.886377 3.925819 3.166184 1.094342 1.772290 28 H 2.811221 2.430499 3.014702 2.228752 2.985392 29 Br 4.270085 3.232769 3.154069 3.208368 3.054946 26 27 28 29 26 H 0.000000 27 H 1.771146 0.000000 28 H 2.437321 2.882253 0.000000 29 Br 3.333677 4.266141 2.681970 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554659 2.469146 0.085948 2 6 0 -2.797674 0.989929 -0.058233 3 6 0 -3.941631 0.506827 -0.685514 4 6 0 -4.189572 -0.859445 -0.796825 5 6 0 -3.268286 -1.755279 -0.255247 6 6 0 -2.114158 -1.318398 0.384036 7 6 0 -1.845197 0.080855 0.499582 8 8 0 -0.785462 0.523919 1.113191 9 6 0 -1.133357 -2.293341 0.977471 10 1 0 -0.197292 -2.331774 0.410059 11 1 0 -0.861534 -1.998531 1.994653 12 1 0 -1.549347 -3.304125 0.999676 13 1 0 -3.455363 -2.823985 -0.328364 14 1 0 -5.084586 -1.219860 -1.291785 15 1 0 -4.656425 1.216363 -1.095816 16 1 0 -2.417264 2.743474 1.136570 17 1 0 -1.642562 2.785954 -0.428957 18 1 0 -3.391039 3.044406 -0.320643 19 6 0 1.222709 0.485906 0.182726 20 6 0 1.590544 1.794646 0.795657 21 1 0 0.666817 2.340179 1.005715 22 1 0 2.136361 1.654988 1.726718 23 1 0 2.209099 2.378857 0.112356 24 6 0 0.790125 0.417395 -1.242230 25 1 0 1.510124 0.932517 -1.879334 26 1 0 0.697967 -0.611323 -1.585202 27 1 0 -0.181811 0.908119 -1.352294 28 1 0 1.250438 -0.400457 0.779295 29 35 0 3.734202 -0.360446 -0.231783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1197932 0.2334186 0.2096830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1043.0156565324 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.07D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000920 0.000142 0.000264 Ang= -0.11 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) = -3078.38631534 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 0.000004909 0.000042442 -0.000015204 2 6 -0.000111808 -0.000155350 -0.000096859 3 6 -0.000066808 -0.000011971 0.000013599 4 6 -0.000063163 0.000002979 0.000036449 5 6 0.000037951 -0.000020859 0.000064196 6 6 0.000039750 0.000211832 0.000162274 7 6 -0.000101212 -0.000299613 0.000235101 8 8 0.000495184 0.000483577 -0.000704123 9 6 0.000036704 -0.000112089 0.000051755 10 1 0.000054756 -0.000037816 -0.000017493 11 1 0.000020787 0.000010413 0.000011413 12 1 -0.000014206 0.000037754 0.000039175 13 1 0.000014622 -0.000006660 0.000016668 14 1 -0.000000595 -0.000000828 0.000004888 15 1 -0.000010868 0.000020370 0.000004459 16 1 0.000001326 0.000000035 0.000010690 17 1 0.000004081 0.000037136 -0.000004563 18 1 -0.000017187 -0.000037388 -0.000010633 19 6 -0.000004001 -0.000223727 -0.000003291 20 6 -0.000150333 0.000087996 -0.000041877 21 1 -0.000082752 -0.000083489 0.000096495 22 1 0.000012998 -0.000022165 -0.000009146 23 1 0.000017138 -0.000008447 0.000022705 24 6 -0.000043140 0.000055668 0.000032106 25 1 0.000065789 -0.000020770 -0.000072547 26 1 -0.000064585 0.000081646 -0.000020429 27 1 0.000015986 -0.000047551 0.000081900 28 1 -0.000073877 -0.000117755 0.000134233 29 35 -0.000017444 0.000134627 -0.000021942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704123 RMS 0.000131148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375299 RMS 0.000067540 Search for a saddle point. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00979 0.00085 0.00256 0.00795 0.01052 Eigenvalues --- 0.01320 0.01431 0.01552 0.01741 0.01782 Eigenvalues --- 0.02109 0.02150 0.02164 0.02176 0.02183 Eigenvalues --- 0.02233 0.02285 0.02604 0.02848 0.03868 Eigenvalues --- 0.04476 0.04822 0.05024 0.05312 0.06744 Eigenvalues --- 0.07062 0.07091 0.07114 0.07134 0.07409 Eigenvalues --- 0.08245 0.09379 0.10939 0.11384 0.12282 Eigenvalues --- 0.15978 0.15981 0.15988 0.15992 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16046 0.17349 0.22076 0.23480 Eigenvalues --- 0.24822 0.24951 0.24993 0.25780 0.30007 Eigenvalues --- 0.31088 0.31663 0.31842 0.32161 0.33975 Eigenvalues --- 0.34091 0.34266 0.34287 0.34319 0.34414 Eigenvalues --- 0.34575 0.34580 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38611 Eigenvalues --- 0.39741 0.43922 0.45008 0.46599 0.46962 Eigenvalues --- 0.66072 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.46051 0.39901 0.27754 0.27429 0.25845 D60 D62 D61 D39 R17 1 -0.21538 -0.21036 -0.20071 -0.14256 -0.14141 RFO step: Lambda0=2.009879304D-06 Lambda=-8.37003779D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250193 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84586 0.00002 0.00000 -0.00004 -0.00004 2.84582 R2 2.06831 -0.00001 0.00000 0.00005 0.00005 2.06836 R3 2.06786 0.00003 0.00000 0.00001 0.00001 2.06787 R4 2.06644 -0.00001 0.00000 0.00002 0.00002 2.06646 R5 2.62903 -0.00001 0.00000 -0.00010 -0.00010 2.62894 R6 2.70223 -0.00012 0.00000 0.00008 0.00008 2.70231 R7 2.63247 0.00004 0.00000 0.00004 0.00004 2.63251 R8 2.05513 -0.00001 0.00000 0.00001 0.00001 2.05515 R9 2.63520 -0.00008 0.00000 -0.00008 -0.00008 2.63512 R10 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R11 2.62635 0.00001 0.00000 0.00000 0.00000 2.62636 R12 2.05492 0.00002 0.00000 0.00005 0.00005 2.05497 R13 2.70145 0.00033 0.00000 0.00088 0.00088 2.70233 R14 2.84380 -0.00005 0.00000 -0.00005 -0.00005 2.84375 R15 2.46090 0.00013 0.00000 -0.00015 -0.00015 2.46075 R16 4.18307 0.00002 0.00000 0.00639 0.00639 4.18946 R17 4.39923 -0.00005 0.00000 -0.00022 -0.00022 4.39901 R18 4.27214 0.00011 0.00000 0.00086 0.00086 4.27300 R19 2.06979 -0.00006 0.00000 -0.00019 -0.00019 2.06960 R20 2.06617 -0.00002 0.00000 0.00001 0.00001 2.06619 R21 2.06597 0.00003 0.00000 0.00007 0.00007 2.06604 R22 2.81803 -0.00002 0.00000 -0.00010 -0.00010 2.81793 R23 2.81710 0.00003 0.00000 0.00013 0.00013 2.81723 R24 2.01971 0.00004 0.00000 0.00008 0.00009 2.01980 R25 5.06916 0.00001 0.00000 -0.00764 -0.00764 5.06152 R26 2.06578 -0.00006 0.00000 0.00001 0.00001 2.06578 R27 2.05650 -0.00000 0.00000 0.00001 0.00001 2.05651 R28 2.06215 -0.00002 0.00000 -0.00004 -0.00004 2.06211 R29 2.06114 0.00001 0.00000 0.00002 0.00002 2.06117 R30 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05657 R31 2.06801 0.00001 0.00000 0.00004 0.00004 2.06805 R32 5.06819 0.00010 0.00000 -0.00080 -0.00080 5.06738 A1 1.93729 -0.00002 0.00000 -0.00010 -0.00010 1.93720 A2 1.95393 -0.00001 0.00000 -0.00015 -0.00015 1.95378 A3 1.93660 0.00002 0.00000 0.00017 0.00017 1.93677 A4 1.84885 0.00002 0.00000 0.00001 0.00001 1.84886 A5 1.89766 -0.00002 0.00000 -0.00022 -0.00022 1.89744 A6 1.88626 0.00000 0.00000 0.00027 0.00027 1.88654 A7 2.11407 0.00005 0.00000 0.00009 0.00009 2.11415 A8 2.07101 -0.00001 0.00000 -0.00013 -0.00013 2.07087 A9 2.09766 -0.00004 0.00000 0.00006 0.00006 2.09772 A10 2.12111 0.00008 0.00000 0.00020 0.00020 2.12131 A11 2.07602 -0.00004 0.00000 -0.00008 -0.00008 2.07594 A12 2.08606 -0.00004 0.00000 -0.00012 -0.00012 2.08593 A13 2.07310 0.00003 0.00000 -0.00001 -0.00001 2.07309 A14 2.10522 -0.00001 0.00000 -0.00001 -0.00001 2.10521 A15 2.10486 -0.00002 0.00000 0.00002 0.00002 2.10488 A16 2.12390 -0.00005 0.00000 -0.00002 -0.00002 2.12388 A17 2.08470 0.00001 0.00000 -0.00005 -0.00005 2.08466 A18 2.07457 0.00004 0.00000 0.00006 0.00006 2.07463 A19 2.09567 0.00001 0.00000 0.00007 0.00007 2.09574 A20 2.11644 -0.00015 0.00000 -0.00053 -0.00053 2.11591 A21 2.07103 0.00014 0.00000 0.00043 0.00043 2.07147 A22 2.05490 -0.00002 0.00000 -0.00030 -0.00030 2.05460 A23 2.10546 -0.00035 0.00000 -0.00097 -0.00097 2.10449 A24 2.12258 0.00038 0.00000 0.00125 0.00125 2.12384 A25 2.13454 0.00013 0.00000 0.00084 0.00084 2.13538 A26 2.42090 0.00016 0.00000 0.00386 0.00386 2.42476 A27 2.12250 0.00007 0.00000 -0.00120 -0.00120 2.12130 A28 0.96191 -0.00002 0.00000 -0.00068 -0.00068 0.96123 A29 1.31852 -0.00003 0.00000 -0.00090 -0.00090 1.31762 A30 1.95568 -0.00007 0.00000 -0.00041 -0.00041 1.95527 A31 1.93287 0.00000 0.00000 0.00024 0.00024 1.93310 A32 1.93799 0.00005 0.00000 0.00028 0.00028 1.93827 A33 1.85349 0.00002 0.00000 -0.00002 -0.00002 1.85347 A34 1.87892 -0.00001 0.00000 -0.00015 -0.00015 1.87877 A35 1.90180 0.00000 0.00000 0.00005 0.00005 1.90185 A36 1.60674 0.00000 0.00000 -0.00100 -0.00100 1.60574 A37 1.71058 -0.00002 0.00000 -0.00082 -0.00082 1.70977 A38 2.73823 0.00008 0.00000 0.00065 0.00065 2.73887 A39 2.09994 0.00005 0.00000 -0.00003 -0.00004 2.09990 A40 2.08519 -0.00003 0.00000 -0.00012 -0.00012 2.08506 A41 1.68049 -0.00004 0.00000 0.00067 0.00067 1.68116 A42 2.09781 -0.00002 0.00000 0.00005 0.00005 2.09786 A43 1.68049 -0.00004 0.00000 0.00050 0.00050 1.68099 A44 1.88443 -0.00002 0.00000 0.00005 0.00006 1.88448 A45 1.94200 0.00001 0.00000 0.00018 0.00018 1.94218 A46 1.93082 0.00000 0.00000 -0.00013 -0.00013 1.93069 A47 1.90018 -0.00000 0.00000 -0.00017 -0.00017 1.90001 A48 1.90936 0.00001 0.00000 0.00001 0.00001 1.90937 A49 1.89666 0.00001 0.00000 0.00005 0.00005 1.89671 A50 1.71800 0.00006 0.00000 0.00182 0.00182 1.71982 A51 1.92312 0.00003 0.00000 0.00025 0.00025 1.92337 A52 1.94900 0.00000 0.00000 0.00005 0.00005 1.94905 A53 1.91054 -0.00002 0.00000 -0.00029 -0.00029 1.91026 A54 1.89467 -0.00001 0.00000 -0.00007 -0.00007 1.89460 A55 1.89205 -0.00001 0.00000 0.00008 0.00008 1.89213 A56 1.89333 0.00001 0.00000 -0.00002 -0.00002 1.89330 A57 2.65425 -0.00008 0.00000 -0.00066 -0.00066 2.65359 D1 2.15058 0.00002 0.00000 -0.00374 -0.00374 2.14684 D2 -0.95887 0.00000 0.00000 -0.00409 -0.00409 -0.96295 D3 -2.07060 0.00002 0.00000 -0.00388 -0.00388 -2.07448 D4 1.10315 0.00001 0.00000 -0.00423 -0.00423 1.09892 D5 0.03842 0.00004 0.00000 -0.00352 -0.00352 0.03490 D6 -3.07103 0.00002 0.00000 -0.00386 -0.00386 -3.07489 D7 -3.11596 -0.00002 0.00000 -0.00011 -0.00011 -3.11607 D8 0.02434 -0.00000 0.00000 0.00030 0.00030 0.02463 D9 -0.00701 -0.00000 0.00000 0.00024 0.00024 -0.00677 D10 3.13329 0.00001 0.00000 0.00065 0.00065 3.13394 D11 3.11175 0.00002 0.00000 0.00029 0.00029 3.11204 D12 -0.00662 0.00002 0.00000 0.00090 0.00090 -0.00573 D13 0.00200 -0.00000 0.00000 -0.00006 -0.00006 0.00194 D14 -3.11637 0.00000 0.00000 0.00055 0.00055 -3.11582 D15 0.00807 0.00001 0.00000 -0.00014 -0.00014 0.00793 D16 -3.13800 0.00000 0.00000 -0.00005 -0.00005 -3.13805 D17 -3.13222 -0.00001 0.00000 -0.00055 -0.00055 -3.13277 D18 0.00490 -0.00001 0.00000 -0.00046 -0.00046 0.00443 D19 -0.00424 -0.00000 0.00000 -0.00014 -0.00014 -0.00437 D20 3.13235 -0.00001 0.00000 -0.00038 -0.00038 3.13197 D21 -3.14136 0.00000 0.00000 -0.00023 -0.00023 -3.14158 D22 -0.00476 -0.00001 0.00000 -0.00047 -0.00047 -0.00523 D23 -0.00059 -0.00000 0.00000 0.00031 0.00031 -0.00028 D24 3.13053 -0.00003 0.00000 -0.00174 -0.00174 3.12879 D25 -3.13721 0.00001 0.00000 0.00056 0.00056 -3.13665 D26 -0.00609 -0.00002 0.00000 -0.00150 -0.00150 -0.00759 D27 0.00171 0.00001 0.00000 -0.00021 -0.00021 0.00150 D28 3.11984 -0.00001 0.00000 -0.00086 -0.00086 3.11899 D29 -3.12968 0.00003 0.00000 0.00180 0.00180 -3.12788 D30 -0.01155 0.00002 0.00000 0.00115 0.00115 -0.01039 D31 1.91258 0.00003 0.00000 0.00417 0.00417 1.91675 D32 -2.30456 0.00001 0.00000 0.00404 0.00404 -2.30052 D33 -0.18921 0.00005 0.00000 0.00445 0.00445 -0.18476 D34 -1.23934 -0.00000 0.00000 0.00214 0.00214 -1.23721 D35 0.82671 -0.00002 0.00000 0.00201 0.00201 0.82871 D36 2.94205 0.00002 0.00000 0.00242 0.00242 2.94447 D37 -1.81938 -0.00009 0.00000 -0.00377 -0.00377 -1.82316 D38 -0.55917 0.00006 0.00000 -0.00283 -0.00283 -0.56200 D39 -2.38946 -0.00012 0.00000 -0.00324 -0.00323 -2.39269 D40 1.34634 -0.00008 0.00000 -0.00312 -0.00312 1.34322 D41 2.60655 0.00007 0.00000 -0.00217 -0.00218 2.60438 D42 0.77627 -0.00011 0.00000 -0.00258 -0.00258 0.77369 D43 2.49419 0.00012 0.00000 0.00405 0.00406 2.49824 D44 0.38220 0.00007 0.00000 0.00438 0.00438 0.38658 D45 -1.84636 0.00010 0.00000 0.00398 0.00398 -1.84238 D46 0.22517 -0.00002 0.00000 -0.00026 -0.00026 0.22492 D47 -1.88681 -0.00007 0.00000 0.00007 0.00007 -1.88674 D48 2.16781 -0.00004 0.00000 -0.00033 -0.00033 2.16748 D49 -2.07807 -0.00010 0.00000 0.00151 0.00151 -2.07656 D50 -0.31279 0.00002 0.00000 0.00028 0.00028 -0.31251 D51 0.04749 0.00004 0.00000 0.00011 0.00011 0.04760 D52 1.87106 0.00011 0.00000 0.00372 0.00372 1.87478 D53 -0.55150 -0.00008 0.00000 -0.00002 -0.00002 -0.55152 D54 -0.42249 0.00004 0.00000 0.00073 0.00073 -0.42176 D55 1.66171 0.00002 0.00000 0.00067 0.00067 1.66238 D56 -2.51132 0.00004 0.00000 0.00077 0.00077 -2.51056 D57 1.33187 0.00003 0.00000 -0.00082 -0.00082 1.33105 D58 -2.86711 0.00001 0.00000 -0.00089 -0.00089 -2.86800 D59 -0.75696 0.00003 0.00000 -0.00079 -0.00079 -0.75775 D60 -1.78587 -0.00001 0.00000 0.00415 0.00415 -1.78172 D61 0.29833 -0.00003 0.00000 0.00409 0.00409 0.30242 D62 2.40848 -0.00001 0.00000 0.00419 0.00419 2.41267 D63 3.09585 -0.00004 0.00000 0.00018 0.00018 3.09603 D64 -1.10313 -0.00005 0.00000 0.00011 0.00011 -1.10301 D65 1.00702 -0.00004 0.00000 0.00021 0.00021 1.00723 D66 2.58311 -0.00007 0.00000 -0.00281 -0.00281 2.58030 D67 -1.59300 -0.00007 0.00000 -0.00270 -0.00270 -1.59570 D68 0.50392 -0.00007 0.00000 -0.00289 -0.00289 0.50104 D69 0.88767 -0.00008 0.00000 -0.00113 -0.00113 0.88654 D70 2.99475 -0.00007 0.00000 -0.00102 -0.00102 2.99373 D71 -1.19151 -0.00008 0.00000 -0.00121 -0.00121 -1.19272 D72 -2.27794 -0.00004 0.00000 -0.00615 -0.00615 -2.28409 D73 -0.17087 -0.00003 0.00000 -0.00604 -0.00604 -0.17690 D74 1.92606 -0.00004 0.00000 -0.00622 -0.00622 1.91983 D75 -0.87631 -0.00001 0.00000 -0.00223 -0.00223 -0.87854 D76 1.23077 -0.00001 0.00000 -0.00212 -0.00212 1.22865 D77 -2.95549 -0.00001 0.00000 -0.00231 -0.00231 -2.95780 D78 3.08332 0.00002 0.00000 -0.00001 -0.00001 3.08331 D79 0.40486 -0.00002 0.00000 0.00011 0.00011 0.40497 D80 -1.70563 -0.00002 0.00000 -0.00005 -0.00005 -1.70568 D81 2.50720 -0.00003 0.00000 -0.00002 -0.00002 2.50718 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009682 0.001800 NO RMS Displacement 0.002503 0.001200 NO Predicted change in Energy=-3.179830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090309 -0.024130 -0.010918 2 6 0 0.063890 -0.009250 1.494718 3 6 0 1.239509 -0.077438 2.235418 4 6 0 1.223308 -0.094552 3.628280 5 6 0 -0.005549 -0.051406 4.285951 6 6 0 -1.205472 0.013025 3.587667 7 6 0 -1.202208 0.037011 2.157861 8 8 0 -2.308454 0.072050 1.471821 9 6 0 -2.526605 0.042700 4.307599 10 1 0 -3.015716 1.019392 4.228406 11 1 0 -3.220771 -0.682080 3.873659 12 1 0 -2.399714 -0.179179 5.370601 13 1 0 -0.031165 -0.073334 5.372870 14 1 0 2.149028 -0.144666 4.190838 15 1 0 2.190860 -0.118990 1.710117 16 1 0 -0.512560 -0.848027 -0.405559 17 1 0 -0.334991 0.889924 -0.436417 18 1 0 1.113187 -0.128076 -0.383350 19 6 0 -3.500177 1.926617 1.236646 20 6 0 -3.857906 1.580764 -0.169075 21 1 0 -3.090140 0.905723 -0.556200 22 1 0 -4.823435 1.081238 -0.219415 23 1 0 -3.896433 2.478752 -0.787866 24 6 0 -2.413108 2.907561 1.516919 25 1 0 -2.572281 3.820651 0.941936 26 1 0 -2.368098 3.166762 2.572934 27 1 0 -1.450184 2.478002 1.223857 28 1 0 -4.011370 1.445733 2.042767 29 35 0 -5.536224 3.616619 1.651927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505941 0.000000 3 C 2.523792 1.391174 0.000000 4 C 3.812140 2.429736 1.393062 0.000000 5 C 4.298025 2.792415 2.399069 1.394447 0.000000 6 C 3.824950 2.447900 2.795477 2.431500 1.389808 7 C 2.525458 1.430001 2.445628 2.839466 2.443067 8 O 2.821671 2.373847 3.632281 4.141427 3.638398 9 C 5.049979 3.824351 4.300230 3.813418 2.522904 10 H 5.358003 4.244423 4.825140 4.423838 3.195469 11 H 5.146463 4.111090 4.789940 4.489459 3.302331 12 H 5.931694 4.595725 4.804546 4.021086 2.631505 13 H 5.385383 3.879846 3.385002 2.148894 1.087442 14 H 4.680556 3.411041 2.157640 1.084407 2.158690 15 H 2.717218 2.140663 1.087537 2.148512 3.385809 16 H 1.094531 2.155665 3.261642 4.455650 4.785596 17 H 1.094268 2.167234 3.248621 4.463099 4.826530 18 H 1.093522 2.154595 2.622301 4.013281 4.802064 19 C 4.272402 4.064081 5.241985 5.667129 5.042149 20 C 4.264868 4.547179 5.874935 6.560894 6.111619 21 H 3.358156 3.871866 5.244577 6.092311 5.820414 22 H 5.040852 5.292765 6.642893 7.262943 6.692775 23 H 4.770972 5.204277 6.484770 7.234361 6.876357 24 C 4.146830 3.826722 4.771590 5.166629 4.713742 25 H 4.772803 4.682212 5.603386 6.078795 5.723930 26 H 4.785587 4.142966 4.863494 4.964687 4.344268 27 H 3.187232 2.924416 3.845514 4.421181 4.226262 28 H 4.816834 4.361775 5.470731 5.682269 4.829068 29 Br 6.904924 6.673299 7.739320 7.960529 7.140087 6 7 8 9 10 6 C 0.000000 7 C 1.430011 0.000000 8 O 2.386809 1.302174 0.000000 9 C 1.504850 2.524962 2.844308 0.000000 10 H 2.168018 2.922505 2.999406 1.095184 0.000000 11 H 2.150905 2.745114 2.677659 1.093379 1.750114 12 H 2.154532 3.435470 3.907931 1.093300 1.766533 13 H 2.138552 3.423419 4.519443 2.715785 3.378075 14 H 3.411942 3.923873 5.225816 4.680841 5.294432 15 H 3.883000 3.426035 4.509667 5.387720 5.894584 16 H 4.143355 2.798219 2.756144 5.202271 5.588083 17 H 4.209506 2.865276 2.864410 5.294020 5.381786 18 H 4.600550 3.441811 3.897350 5.939886 6.295460 19 C 3.801948 3.114468 2.216965 3.731989 3.163604 20 C 4.858634 3.853639 2.714693 4.917175 4.512456 21 H 4.639021 3.418344 2.327856 4.971813 4.786535 22 H 5.359535 4.455911 3.194350 5.181491 4.801540 23 H 5.697926 4.679557 3.663342 5.811587 5.297960 24 C 3.758287 3.180746 2.837800 4.001025 3.358642 25 H 4.833847 4.203749 3.795049 5.059910 4.341034 26 H 3.511045 3.365550 3.285308 3.576863 2.787686 27 H 3.423973 2.625318 2.566461 4.074168 3.688597 28 H 3.508907 3.144700 2.261174 3.049999 2.439285 29 Br 5.957213 5.643869 4.797386 5.374318 4.442611 11 12 13 14 15 11 H 0.000000 12 H 1.779854 0.000000 13 H 3.576562 2.370914 0.000000 14 H 5.405937 4.699370 2.481033 0.000000 15 H 5.855231 5.871638 4.284301 2.481207 0.000000 16 H 5.066917 6.113324 5.849968 5.357763 3.509424 17 H 5.419933 6.255200 5.896439 5.352776 3.464886 18 H 6.100183 6.741738 5.869123 4.690035 2.354583 19 C 3.719839 4.768121 5.756926 6.703057 6.066018 20 C 4.676547 5.992639 6.934922 7.620315 6.558055 21 H 4.707635 6.064707 6.743126 7.147486 5.837395 22 H 4.736146 6.221845 7.454700 8.340768 7.373193 23 H 5.672494 6.872516 7.707665 8.259383 7.074129 24 C 4.369446 4.937510 5.424735 6.105654 5.513062 25 H 5.412035 5.970050 6.422894 6.969208 6.228834 26 H 4.151207 4.361566 4.878434 5.829887 5.685482 27 H 4.488045 5.015745 5.073188 5.351232 4.498668 28 H 2.916298 4.038842 5.407327 6.715212 6.405206 29 Br 5.364347 6.170438 7.600450 8.925044 8.582889 16 17 18 19 20 16 H 0.000000 17 H 1.747271 0.000000 18 H 1.778167 1.770977 0.000000 19 C 4.395605 3.727234 5.303704 0.000000 20 C 4.140808 3.599953 5.260971 1.491186 0.000000 21 H 3.121258 2.757797 4.332041 2.103485 1.093166 22 H 4.726559 4.497757 6.060759 2.141446 1.088258 23 H 4.760694 3.915579 5.661756 2.135537 1.091224 24 C 4.627359 3.493559 5.026020 1.490813 2.586582 25 H 5.277759 3.936303 5.561610 2.129604 2.811454 26 H 5.332258 4.286457 5.631600 2.145980 3.500505 27 H 3.820550 2.553852 3.993198 2.122890 2.922743 28 H 4.847402 4.468897 5.884217 1.068831 2.221268 29 Br 7.028763 6.232886 7.898086 2.678442 3.205855 21 22 23 24 25 21 H 0.000000 22 H 1.774413 0.000000 23 H 1.782750 1.770739 0.000000 24 C 2.960330 3.487117 2.774196 0.000000 25 H 3.318041 3.731061 2.558571 1.090722 0.000000 26 H 3.927483 4.263251 3.755548 1.088292 1.769016 27 H 2.886195 3.925916 3.167202 1.094363 1.772368 28 H 2.809788 2.431003 3.015431 2.228878 2.987147 29 Br 4.267096 3.230812 3.152181 3.205439 3.054616 26 27 28 29 26 H 0.000000 27 H 1.771148 0.000000 28 H 2.437902 2.880255 0.000000 29 Br 3.329812 4.263264 2.681545 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556637 2.469228 0.085737 2 6 0 -2.799238 0.989926 -0.058028 3 6 0 -3.943652 0.506227 -0.683899 4 6 0 -4.191262 -0.860144 -0.794998 5 6 0 -3.268957 -1.755661 -0.254736 6 6 0 -2.114062 -1.318392 0.382900 7 6 0 -1.845409 0.081394 0.498465 8 8 0 -0.785930 0.526253 1.111053 9 6 0 -1.133680 -2.293516 0.976665 10 1 0 -0.196788 -2.330116 0.410694 11 1 0 -0.863686 -2.000179 1.994768 12 1 0 -1.548639 -3.304813 0.996444 13 1 0 -3.455968 -2.824435 -0.327402 14 1 0 -5.086772 -1.220821 -1.288873 15 1 0 -4.659072 1.215439 -1.093690 16 1 0 -2.421905 2.744195 1.136565 17 1 0 -1.643151 2.785536 -0.427018 18 1 0 -3.392032 3.044338 -0.323107 19 6 0 1.226359 0.486003 0.181535 20 6 0 1.593985 1.793782 0.796515 21 1 0 0.670252 2.339396 1.006358 22 1 0 2.138764 1.652931 1.728011 23 1 0 2.213387 2.378568 0.114506 24 6 0 0.794193 0.419674 -1.243722 25 1 0 1.513654 0.936704 -1.879907 26 1 0 0.703113 -0.608485 -1.588646 27 1 0 -0.178302 0.909557 -1.352803 28 1 0 1.249535 -0.400539 0.778113 29 35 0 3.733577 -0.361098 -0.231172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1199085 0.2333537 0.2096087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.9564766699 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.07D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000024 0.000008 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) = -3078.38632179 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000009036 0.000017984 -0.000007491 2 6 -0.000023456 -0.000073533 -0.000021056 3 6 -0.000017821 0.000017204 0.000001054 4 6 -0.000010353 0.000016695 0.000028337 5 6 0.000027376 -0.000003664 0.000007137 6 6 -0.000006599 0.000057735 -0.000015142 7 6 -0.000136902 -0.000385786 0.000213869 8 8 0.000562477 0.000417416 -0.000401816 9 6 0.000021052 -0.000011562 -0.000004788 10 1 -0.000013587 0.000012991 -0.000005304 11 1 0.000011576 -0.000007338 0.000003360 12 1 0.000003588 0.000016372 -0.000001629 13 1 0.000000663 -0.000003422 0.000001101 14 1 0.000002015 -0.000001110 0.000004293 15 1 -0.000004411 -0.000000703 0.000003018 16 1 -0.000011404 0.000010372 -0.000006479 17 1 0.000011461 0.000019555 -0.000002709 18 1 -0.000011845 -0.000029748 0.000004161 19 6 -0.000270558 0.000046759 0.000028516 20 6 -0.000130939 0.000071769 -0.000065976 21 1 -0.000056007 -0.000097808 0.000118274 22 1 0.000012832 -0.000020639 0.000005464 23 1 0.000023057 -0.000009556 -0.000000777 24 6 -0.000003063 0.000021915 0.000029501 25 1 0.000069947 -0.000037069 -0.000084329 26 1 -0.000067250 0.000064725 -0.000014038 27 1 0.000005921 -0.000050491 0.000090360 28 1 -0.000013511 -0.000140086 0.000116651 29 35 0.000034780 0.000081020 -0.000023562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562477 RMS 0.000111869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152765 RMS 0.000042293 Search for a saddle point. Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00923 0.00071 0.00215 0.00660 0.00795 Eigenvalues --- 0.01053 0.01394 0.01469 0.01568 0.01744 Eigenvalues --- 0.02109 0.02127 0.02163 0.02177 0.02183 Eigenvalues --- 0.02194 0.02291 0.02585 0.02847 0.03827 Eigenvalues --- 0.04365 0.04816 0.05020 0.05311 0.06493 Eigenvalues --- 0.07028 0.07064 0.07101 0.07114 0.07143 Eigenvalues --- 0.08078 0.09306 0.10924 0.11310 0.12272 Eigenvalues --- 0.15978 0.15980 0.15987 0.15989 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16047 0.17254 0.22075 0.23476 Eigenvalues --- 0.24821 0.24953 0.24993 0.25714 0.30002 Eigenvalues --- 0.31089 0.31661 0.31839 0.32160 0.33975 Eigenvalues --- 0.34092 0.34266 0.34286 0.34319 0.34413 Eigenvalues --- 0.34574 0.34580 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35523 0.38609 Eigenvalues --- 0.39729 0.43914 0.45008 0.46594 0.46960 Eigenvalues --- 0.66068 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.46337 0.41683 0.31145 0.30754 0.29107 D60 D62 D61 R17 D39 1 -0.22276 -0.21685 -0.20626 -0.11077 -0.10584 RFO step: Lambda0=8.932533488D-07 Lambda=-8.15390608D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04905527 RMS(Int)= 0.00091650 Iteration 2 RMS(Cart)= 0.00175485 RMS(Int)= 0.00024688 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00024688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84582 0.00001 0.00000 0.00037 0.00037 2.84619 R2 2.06836 0.00000 0.00000 0.00082 0.00082 2.06918 R3 2.06787 0.00001 0.00000 -0.00040 -0.00040 2.06747 R4 2.06646 -0.00001 0.00000 -0.00035 -0.00035 2.06611 R5 2.62894 0.00001 0.00000 -0.00012 -0.00012 2.62882 R6 2.70231 -0.00004 0.00000 -0.00214 -0.00214 2.70017 R7 2.63251 0.00002 0.00000 0.00082 0.00082 2.63333 R8 2.05515 -0.00001 0.00000 -0.00019 -0.00019 2.05496 R9 2.63512 -0.00003 0.00000 -0.00076 -0.00076 2.63436 R10 2.04923 0.00000 0.00000 0.00010 0.00010 2.04933 R11 2.62636 0.00001 0.00000 0.00057 0.00057 2.62693 R12 2.05497 0.00000 0.00000 0.00004 0.00004 2.05501 R13 2.70233 -0.00001 0.00000 -0.00071 -0.00071 2.70162 R14 2.84375 -0.00002 0.00000 -0.00095 -0.00095 2.84280 R15 2.46075 -0.00003 0.00000 0.00049 0.00049 2.46124 R16 4.18946 0.00010 0.00000 -0.00950 -0.00941 4.18004 R17 4.39901 -0.00006 0.00000 -0.04160 -0.04144 4.35757 R18 4.27300 0.00015 0.00000 0.01234 0.01235 4.28535 R19 2.06960 0.00002 0.00000 0.00008 0.00008 2.06968 R20 2.06619 -0.00000 0.00000 0.00055 0.00055 2.06674 R21 2.06604 -0.00000 0.00000 -0.00023 -0.00023 2.06581 R22 2.81793 -0.00000 0.00000 -0.00018 -0.00060 2.81733 R23 2.81723 0.00001 0.00000 0.00204 0.00204 2.81927 R24 2.01980 0.00001 0.00000 0.00042 0.00083 2.02063 R25 5.06152 -0.00005 0.00000 -0.01535 -0.01538 5.04614 R26 2.06578 -0.00003 0.00000 0.00040 -0.00001 2.06578 R27 2.05651 -0.00000 0.00000 0.00005 0.00005 2.05656 R28 2.06211 -0.00001 0.00000 -0.00012 -0.00012 2.06200 R29 2.06117 0.00000 0.00000 -0.00002 -0.00002 2.06114 R30 2.05657 -0.00000 0.00000 0.00009 0.00009 2.05666 R31 2.06805 0.00000 0.00000 -0.00089 -0.00089 2.06716 R32 5.06738 0.00008 0.00000 -0.00177 -0.00172 5.06566 A1 1.93720 0.00001 0.00000 0.00291 0.00291 1.94011 A2 1.95378 -0.00000 0.00000 -0.00203 -0.00203 1.95176 A3 1.93677 -0.00000 0.00000 -0.00035 -0.00035 1.93642 A4 1.84886 -0.00000 0.00000 -0.00105 -0.00105 1.84781 A5 1.89744 -0.00001 0.00000 -0.00287 -0.00287 1.89457 A6 1.88654 0.00001 0.00000 0.00333 0.00333 1.88987 A7 2.11415 0.00003 0.00000 0.00230 0.00230 2.11645 A8 2.07087 -0.00002 0.00000 -0.00171 -0.00171 2.06917 A9 2.09772 -0.00002 0.00000 -0.00059 -0.00059 2.09713 A10 2.12131 0.00002 0.00000 0.00069 0.00069 2.12200 A11 2.07594 -0.00001 0.00000 -0.00050 -0.00050 2.07544 A12 2.08593 -0.00001 0.00000 -0.00019 -0.00019 2.08575 A13 2.07309 -0.00001 0.00000 -0.00066 -0.00066 2.07243 A14 2.10521 0.00001 0.00000 0.00067 0.00067 2.10588 A15 2.10488 0.00000 0.00000 -0.00001 -0.00001 2.10487 A16 2.12388 -0.00001 0.00000 -0.00025 -0.00025 2.12364 A17 2.08466 0.00000 0.00000 0.00024 0.00024 2.08490 A18 2.07463 0.00001 0.00000 0.00001 0.00001 2.07464 A19 2.09574 0.00001 0.00000 0.00007 0.00006 2.09581 A20 2.11591 -0.00001 0.00000 -0.00099 -0.00099 2.11492 A21 2.07147 -0.00000 0.00000 0.00091 0.00091 2.07237 A22 2.05460 0.00001 0.00000 0.00074 0.00074 2.05534 A23 2.10449 -0.00007 0.00000 -0.00581 -0.00581 2.09869 A24 2.12384 0.00006 0.00000 0.00507 0.00507 2.12891 A25 2.13538 0.00014 0.00000 0.01843 0.01729 2.15267 A26 2.42476 0.00015 0.00000 0.07248 0.07218 2.49695 A27 2.12130 0.00007 0.00000 -0.02120 -0.02197 2.09933 A28 0.96123 -0.00002 0.00000 0.00649 0.00627 0.96750 A29 1.31762 -0.00004 0.00000 0.00473 0.00455 1.32217 A30 1.95527 0.00001 0.00000 0.00217 0.00217 1.95744 A31 1.93310 -0.00001 0.00000 0.00033 0.00033 1.93343 A32 1.93827 -0.00000 0.00000 -0.00111 -0.00111 1.93715 A33 1.85347 0.00000 0.00000 -0.00009 -0.00009 1.85338 A34 1.87877 -0.00000 0.00000 -0.00059 -0.00059 1.87818 A35 1.90185 0.00001 0.00000 -0.00073 -0.00073 1.90112 A36 1.60574 -0.00001 0.00000 -0.00784 -0.00768 1.59806 A37 1.70977 -0.00004 0.00000 -0.00802 -0.00811 1.70166 A38 2.73887 0.00009 0.00000 0.01699 0.01690 2.75577 A39 2.09990 0.00005 0.00000 -0.00218 -0.00222 2.09768 A40 2.08506 -0.00002 0.00000 0.00013 0.00021 2.08527 A41 1.68116 -0.00003 0.00000 0.00163 0.00148 1.68264 A42 2.09786 -0.00004 0.00000 0.00188 0.00183 2.09969 A43 1.68099 -0.00003 0.00000 -0.00163 -0.00150 1.67949 A44 1.88448 -0.00003 0.00000 -0.00028 -0.00036 1.88412 A45 1.94218 -0.00000 0.00000 0.00032 0.00028 1.94246 A46 1.93069 0.00002 0.00000 -0.00023 -0.00015 1.93054 A47 1.90001 0.00000 0.00000 0.00098 0.00096 1.90097 A48 1.90937 0.00001 0.00000 -0.00079 -0.00071 1.90866 A49 1.89671 0.00001 0.00000 -0.00001 -0.00002 1.89670 A50 1.71982 0.00008 0.00000 0.00678 0.00694 1.72675 A51 1.92337 0.00002 0.00000 -0.00028 -0.00028 1.92309 A52 1.94905 -0.00001 0.00000 0.00009 0.00009 1.94914 A53 1.91026 -0.00002 0.00000 -0.00175 -0.00175 1.90851 A54 1.89460 0.00000 0.00000 -0.00064 -0.00064 1.89396 A55 1.89213 -0.00000 0.00000 0.00089 0.00089 1.89302 A56 1.89330 0.00001 0.00000 0.00177 0.00177 1.89507 A57 2.65359 -0.00007 0.00000 -0.01694 -0.01702 2.63657 D1 2.14684 0.00002 0.00000 -0.05608 -0.05608 2.09075 D2 -0.96295 0.00001 0.00000 -0.05605 -0.05605 -1.01901 D3 -2.07448 0.00002 0.00000 -0.05680 -0.05680 -2.13128 D4 1.09892 0.00002 0.00000 -0.05677 -0.05677 1.04215 D5 0.03490 0.00003 0.00000 -0.05418 -0.05418 -0.01928 D6 -3.07489 0.00002 0.00000 -0.05415 -0.05415 -3.12904 D7 -3.11607 -0.00002 0.00000 -0.00104 -0.00104 -3.11712 D8 0.02463 -0.00001 0.00000 0.00094 0.00095 0.02558 D9 -0.00677 -0.00001 0.00000 -0.00109 -0.00109 -0.00786 D10 3.13394 0.00000 0.00000 0.00089 0.00089 3.13483 D11 3.11204 0.00001 0.00000 0.00254 0.00254 3.11458 D12 -0.00573 0.00000 0.00000 0.00228 0.00228 -0.00345 D13 0.00194 0.00000 0.00000 0.00251 0.00251 0.00446 D14 -3.11582 -0.00001 0.00000 0.00225 0.00226 -3.11357 D15 0.00793 0.00000 0.00000 -0.00031 -0.00031 0.00763 D16 -3.13805 0.00000 0.00000 0.00100 0.00100 -3.13705 D17 -3.13277 -0.00000 0.00000 -0.00231 -0.00230 -3.13508 D18 0.00443 -0.00000 0.00000 -0.00100 -0.00100 0.00344 D19 -0.00437 -0.00000 0.00000 0.00020 0.00020 -0.00417 D20 3.13197 -0.00000 0.00000 0.00104 0.00104 3.13302 D21 -3.14158 0.00000 0.00000 -0.00110 -0.00110 3.14050 D22 -0.00523 -0.00000 0.00000 -0.00026 -0.00026 -0.00550 D23 -0.00028 -0.00000 0.00000 0.00130 0.00130 0.00103 D24 3.12879 0.00000 0.00000 -0.00041 -0.00041 3.12837 D25 -3.13665 -0.00000 0.00000 0.00047 0.00047 -3.13619 D26 -0.00759 0.00000 0.00000 -0.00125 -0.00125 -0.00884 D27 0.00150 -0.00000 0.00000 -0.00261 -0.00262 -0.00112 D28 3.11899 0.00001 0.00000 -0.00251 -0.00251 3.11647 D29 -3.12788 -0.00000 0.00000 -0.00093 -0.00093 -3.12881 D30 -0.01039 0.00001 0.00000 -0.00082 -0.00082 -0.01122 D31 1.91675 0.00001 0.00000 0.02735 0.02735 1.94409 D32 -2.30052 0.00001 0.00000 0.02886 0.02886 -2.27166 D33 -0.18476 0.00001 0.00000 0.02740 0.02740 -0.15736 D34 -1.23721 0.00001 0.00000 0.02565 0.02565 -1.21156 D35 0.82871 0.00001 0.00000 0.02716 0.02716 0.85587 D36 2.94447 0.00001 0.00000 0.02570 0.02570 2.97017 D37 -1.82316 -0.00008 0.00000 -0.08146 -0.08268 -1.90584 D38 -0.56200 0.00007 0.00000 -0.03133 -0.03098 -0.59298 D39 -2.39269 -0.00010 0.00000 -0.07931 -0.07844 -2.47113 D40 1.34322 -0.00009 0.00000 -0.08166 -0.08288 1.26034 D41 2.60438 0.00005 0.00000 -0.03153 -0.03118 2.57320 D42 0.77369 -0.00012 0.00000 -0.07951 -0.07864 0.69505 D43 2.49824 0.00011 0.00000 0.07971 0.08000 2.57824 D44 0.38658 0.00006 0.00000 0.08437 0.08456 0.47114 D45 -1.84238 0.00010 0.00000 0.08049 0.08061 -1.76177 D46 0.22492 -0.00002 0.00000 -0.00494 -0.00501 0.21991 D47 -1.88674 -0.00007 0.00000 -0.00028 -0.00044 -1.88719 D48 2.16748 -0.00003 0.00000 -0.00416 -0.00439 2.16308 D49 -2.07656 -0.00010 0.00000 0.00578 0.00453 -2.07203 D50 -0.31251 0.00002 0.00000 0.00664 0.00672 -0.30579 D51 0.04760 0.00003 0.00000 0.00734 0.00751 0.05511 D52 1.87478 0.00010 0.00000 0.06994 0.06909 1.94386 D53 -0.55152 -0.00008 0.00000 -0.01446 -0.01401 -0.56552 D54 -0.42176 0.00005 0.00000 0.01202 0.01208 -0.40968 D55 1.66238 0.00003 0.00000 0.01323 0.01319 1.67557 D56 -2.51056 0.00005 0.00000 0.01329 0.01326 -2.49730 D57 1.33105 0.00000 0.00000 -0.00237 -0.00226 1.32879 D58 -2.86800 -0.00002 0.00000 -0.00115 -0.00115 -2.86915 D59 -0.75775 0.00000 0.00000 -0.00110 -0.00108 -0.75883 D60 -1.78172 0.00002 0.00000 0.00425 0.00432 -1.77739 D61 0.30242 -0.00000 0.00000 0.00546 0.00543 0.30786 D62 2.41267 0.00002 0.00000 0.00551 0.00550 2.41817 D63 3.09603 -0.00003 0.00000 -0.00379 -0.00362 3.09241 D64 -1.10301 -0.00005 0.00000 -0.00257 -0.00251 -1.10553 D65 1.00723 -0.00003 0.00000 -0.00252 -0.00245 1.00478 D66 2.58030 -0.00008 0.00000 -0.01331 -0.01320 2.56710 D67 -1.59570 -0.00006 0.00000 -0.01426 -0.01415 -1.60985 D68 0.50104 -0.00007 0.00000 -0.01315 -0.01304 0.48799 D69 0.88654 -0.00006 0.00000 0.00125 0.00117 0.88771 D70 2.99373 -0.00004 0.00000 0.00030 0.00022 2.99395 D71 -1.19272 -0.00005 0.00000 0.00141 0.00133 -1.19139 D72 -2.28409 -0.00007 0.00000 -0.00544 -0.00549 -2.28958 D73 -0.17690 -0.00006 0.00000 -0.00639 -0.00644 -0.18335 D74 1.91983 -0.00007 0.00000 -0.00529 -0.00534 1.91450 D75 -0.87854 -0.00002 0.00000 0.00083 0.00086 -0.87768 D76 1.22865 -0.00000 0.00000 -0.00012 -0.00009 1.22856 D77 -2.95780 -0.00001 0.00000 0.00099 0.00101 -2.95678 D78 3.08331 0.00002 0.00000 0.00231 0.00224 3.08555 D79 0.40497 -0.00002 0.00000 -0.00785 -0.00799 0.39698 D80 -1.70568 -0.00000 0.00000 -0.00864 -0.00867 -1.71435 D81 2.50718 -0.00002 0.00000 -0.00875 -0.00880 2.49838 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.177519 0.001800 NO RMS Displacement 0.048791 0.001200 NO Predicted change in Energy=-4.400320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150050 -0.038897 -0.013437 2 6 0 0.101268 -0.023962 1.491836 3 6 0 1.261953 -0.118822 2.252757 4 6 0 1.222221 -0.134631 3.645599 5 6 0 -0.016097 -0.062220 4.281749 6 6 0 -1.202041 0.029629 3.562366 7 6 0 -1.173404 0.050635 2.133172 8 8 0 -2.263167 0.108021 1.422219 9 6 0 -2.533413 0.090194 4.260103 10 1 0 -3.012862 1.068807 4.150719 11 1 0 -3.228214 -0.639114 3.834104 12 1 0 -2.424249 -0.106925 5.329806 13 1 0 -0.061173 -0.081770 5.368104 14 1 0 2.136782 -0.204840 4.224130 15 1 0 2.220823 -0.180853 1.743598 16 1 0 -0.418621 -0.882164 -0.418977 17 1 0 -0.300345 0.860404 -0.443973 18 1 0 1.180958 -0.110747 -0.370448 19 6 0 -3.513850 1.925157 1.258876 20 6 0 -3.906018 1.579216 -0.137268 21 1 0 -3.136074 0.922449 -0.550605 22 1 0 -4.862559 1.060778 -0.162169 23 1 0 -3.980461 2.479315 -0.749571 24 6 0 -2.436393 2.926224 1.509268 25 1 0 -2.631208 3.838250 0.943668 26 1 0 -2.363374 3.182837 2.564399 27 1 0 -1.476608 2.514862 1.183387 28 1 0 -3.987884 1.426563 2.077433 29 35 0 -5.558508 3.572999 1.743144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506137 0.000000 3 C 2.525539 1.391110 0.000000 4 C 3.814087 2.430530 1.393499 0.000000 5 C 4.298461 2.792643 2.398630 1.394045 0.000000 6 C 3.823508 2.447158 2.794348 2.431245 1.390112 7 C 2.523386 1.428869 2.444172 2.839150 2.443047 8 O 2.811816 2.369139 3.628735 4.141283 3.640772 9 C 5.047849 3.823334 4.298596 3.812210 2.522019 10 H 5.345205 4.238114 4.825636 4.431629 3.205774 11 H 5.155240 4.117048 4.788837 4.482902 3.294069 12 H 5.931431 4.595120 4.801714 4.016723 2.626712 13 H 5.385855 3.880101 3.384882 2.148702 1.087466 14 H 4.683120 3.411958 2.158480 1.084458 2.158367 15 H 2.719453 2.140213 1.087438 2.148709 3.385277 16 H 1.094965 2.158241 3.247334 4.446566 4.788650 17 H 1.094056 2.165815 3.266804 4.475812 4.823327 18 H 1.093340 2.154383 2.624467 4.016330 4.803981 19 C 4.347465 4.113687 5.289040 5.689424 5.032068 20 C 4.368673 4.613296 5.941672 6.598953 6.111751 21 H 3.465739 3.943051 5.318432 6.141684 5.835707 22 H 5.133970 5.343405 6.688270 7.276856 6.670661 23 H 4.893302 5.286854 6.576260 7.295076 6.891282 24 C 4.219035 3.891482 4.847973 5.226681 4.740810 25 H 4.866591 4.762730 5.703405 6.158987 5.761532 26 H 4.831366 4.184306 4.913356 5.003107 4.357682 27 H 3.255777 3.005073 3.947095 4.512868 4.286524 28 H 4.862284 4.378141 5.475376 5.660536 4.780228 29 Br 6.979900 6.710764 7.772254 7.958903 7.097722 6 7 8 9 10 6 C 0.000000 7 C 1.429635 0.000000 8 O 2.390055 1.302433 0.000000 9 C 1.504346 2.524881 2.850778 0.000000 10 H 2.169130 2.913894 2.988288 1.095226 0.000000 11 H 2.150916 2.755207 2.703094 1.093670 1.750319 12 H 2.153203 3.436263 3.916808 1.093177 1.766085 13 H 2.138850 3.423357 4.522699 2.714629 3.393865 14 H 3.411839 3.923608 5.225719 4.679643 5.305318 15 H 3.881780 3.424344 4.504764 5.386003 5.894687 16 H 4.158871 2.820156 2.787978 5.226052 5.605221 17 H 4.189749 2.838950 2.810947 5.263852 5.339698 18 H 4.600589 3.440520 3.888896 5.939607 6.278569 19 C 3.774064 3.123447 2.211984 3.651810 3.057300 20 C 4.837355 3.867640 2.700995 4.841291 4.409657 21 H 4.631862 3.437266 2.305926 4.919224 4.705216 22 H 5.323046 4.460812 3.189807 5.091507 4.692808 23 H 5.684487 4.699816 3.645382 5.735737 5.190243 24 C 3.758870 3.202095 2.824863 3.952161 3.280180 25 H 4.837943 4.229201 3.778766 5.005619 4.254485 26 H 3.505332 3.378265 3.281632 3.531114 2.721648 27 H 3.451277 2.658278 2.543344 4.057343 3.640908 28 H 3.452156 3.133303 2.267710 2.943708 2.318874 29 Br 5.902868 5.638112 4.792530 5.255113 4.306705 11 12 13 14 15 11 H 0.000000 12 H 1.779525 0.000000 13 H 3.562856 2.363520 0.000000 14 H 5.396656 4.694157 2.480893 0.000000 15 H 5.854249 5.868820 4.284200 2.482071 0.000000 16 H 5.103096 6.137756 5.853095 5.342967 3.483566 17 H 5.396565 6.227617 5.892804 5.372664 3.496566 18 H 6.115409 6.744659 5.871517 4.693889 2.356995 19 C 3.645391 4.678575 5.730139 6.727501 6.128353 20 C 4.599152 5.909958 6.917429 7.662902 6.646328 21 H 4.655389 6.012116 6.744968 7.202214 5.931020 22 H 4.640141 6.121329 7.412330 8.356565 7.439616 23 H 5.594690 6.787434 7.703631 8.328449 7.193630 24 C 4.329374 4.878181 5.438779 6.171545 5.603436 25 H 5.362632 5.903002 6.445717 7.059868 6.351006 26 H 4.119151 4.298106 4.880425 5.872177 5.744823 27 H 4.476828 4.996457 5.124238 5.449723 4.609958 28 H 2.816028 3.921029 5.340660 6.691885 6.422093 29 Br 5.248264 6.019100 7.531160 8.924396 8.637673 16 17 18 19 20 16 H 0.000000 17 H 1.746756 0.000000 18 H 1.776539 1.772794 0.000000 19 C 4.502964 3.789460 5.370366 0.000000 20 C 4.277813 3.689394 5.365414 1.490868 0.000000 21 H 3.264737 2.838411 4.442603 2.102940 1.093162 22 H 4.856908 4.575298 6.159541 2.141385 1.088287 23 H 4.908721 4.032061 5.787262 2.135105 1.091163 24 C 4.721583 3.556045 5.083478 1.491893 2.585596 25 H 5.388381 4.028155 5.643943 2.130337 2.810124 26 H 5.404334 4.324359 5.658914 2.147032 3.500050 27 H 3.902139 2.601754 4.046095 2.122217 2.919177 28 H 4.929699 4.502884 5.922193 1.069271 2.221464 29 Br 7.137344 6.307926 7.966032 2.670304 3.200288 21 22 23 24 25 21 H 0.000000 22 H 1.775040 0.000000 23 H 1.782248 1.770702 0.000000 24 C 2.957658 3.487100 2.772405 0.000000 25 H 3.315062 3.730436 2.556217 1.090709 0.000000 26 H 3.925515 4.264179 3.753972 1.088340 1.768634 27 H 2.880336 3.922951 3.163364 1.093894 1.772547 28 H 2.808255 2.432010 3.016669 2.231349 2.990355 29 Br 4.260855 3.228903 3.146427 3.196970 3.046080 26 27 28 29 26 H 0.000000 27 H 1.771931 0.000000 28 H 2.441447 2.879274 0.000000 29 Br 3.321982 4.253809 2.680633 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652484 2.454839 0.054273 2 6 0 -2.848676 0.966246 -0.064254 3 6 0 -3.992039 0.433160 -0.650535 4 6 0 -4.193640 -0.942915 -0.737788 5 6 0 -3.224381 -1.796962 -0.213859 6 6 0 -2.068246 -1.309316 0.384442 7 6 0 -1.848735 0.100384 0.476180 8 8 0 -0.792422 0.597846 1.053299 9 6 0 -1.037463 -2.240889 0.961258 10 1 0 -0.105532 -2.232828 0.385967 11 1 0 -0.770328 -1.941792 1.978751 12 1 0 -1.406072 -3.269886 0.979399 13 1 0 -3.373639 -2.872750 -0.268476 14 1 0 -5.088753 -1.342337 -1.201777 15 1 0 -4.743003 1.110826 -1.049714 16 1 0 -2.553868 2.758352 1.101700 17 1 0 -1.734222 2.784796 -0.440584 18 1 0 -3.493536 2.996344 -0.387083 19 6 0 1.232726 0.507375 0.168163 20 6 0 1.605923 1.811308 0.787169 21 1 0 0.685154 2.366805 0.983663 22 1 0 2.137190 1.665593 1.725728 23 1 0 2.240026 2.389120 0.112868 24 6 0 0.817014 0.448219 -1.263420 25 1 0 1.550360 0.957830 -1.889636 26 1 0 0.719072 -0.578292 -1.611508 27 1 0 -0.147830 0.949910 -1.381687 28 1 0 1.234069 -0.378717 0.766645 29 35 0 3.727151 -0.363841 -0.218298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1310353 0.2333332 0.2091245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1043.4361293331 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.04D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999960 0.007665 -0.000818 -0.004602 Ang= 1.03 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) = -3078.38633388 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.000151307 0.000013647 0.000131349 2 6 0.000542444 -0.000220737 -0.000092841 3 6 0.000101683 0.000114007 -0.000098282 4 6 0.000082806 -0.000053380 -0.000224870 5 6 -0.000108641 0.000147598 -0.000123452 6 6 -0.000077456 0.000154431 -0.000057949 7 6 -0.000372860 -0.000115333 0.000091908 8 8 -0.000010420 -0.000098892 -0.000007505 9 6 -0.000206609 0.000032031 0.000157490 10 1 0.000223709 -0.000176001 0.000214441 11 1 -0.000072486 -0.000036364 0.000067112 12 1 -0.000117001 -0.000086881 0.000025747 13 1 -0.000041807 0.000005655 -0.000036139 14 1 -0.000003012 -0.000011525 -0.000079259 15 1 0.000090718 -0.000012359 -0.000023225 16 1 -0.000078479 0.000071603 0.000137120 17 1 0.000081301 -0.000023676 0.000103652 18 1 0.000147270 -0.000006283 -0.000058537 19 6 0.000073154 0.000086472 0.000112972 20 6 -0.000335843 0.000121352 -0.000245069 21 1 0.000030995 -0.000196333 0.000158311 22 1 0.000026129 -0.000043916 -0.000032757 23 1 -0.000013082 -0.000002065 0.000022031 24 6 -0.000177568 0.000093897 0.000102573 25 1 0.000044378 -0.000023102 -0.000041501 26 1 -0.000002396 0.000037980 -0.000010584 27 1 0.000054222 -0.000079801 0.000052996 28 1 0.000055516 0.000229708 -0.000296113 29 35 -0.000087973 0.000078267 0.000050379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542444 RMS 0.000134285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895617 RMS 0.000147914 Search for a saddle point. Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00863 0.00121 0.00234 0.00491 0.00795 Eigenvalues --- 0.01049 0.01378 0.01455 0.01572 0.01745 Eigenvalues --- 0.02109 0.02122 0.02163 0.02176 0.02182 Eigenvalues --- 0.02192 0.02293 0.02566 0.02846 0.03814 Eigenvalues --- 0.04313 0.04815 0.05018 0.05311 0.06412 Eigenvalues --- 0.06960 0.07063 0.07097 0.07114 0.07134 Eigenvalues --- 0.08056 0.09262 0.10921 0.11300 0.12264 Eigenvalues --- 0.15978 0.15980 0.15986 0.15989 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16047 0.17218 0.22075 0.23472 Eigenvalues --- 0.24821 0.24963 0.24993 0.25710 0.29988 Eigenvalues --- 0.31065 0.31662 0.31838 0.32128 0.33975 Eigenvalues --- 0.34092 0.34266 0.34288 0.34319 0.34413 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38623 Eigenvalues --- 0.39717 0.43911 0.45008 0.46593 0.46960 Eigenvalues --- 0.66071 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45440 0.41906 0.29652 0.29277 0.27795 D60 D62 D61 D4 D6 1 -0.21799 -0.21330 -0.20396 0.12386 0.11835 RFO step: Lambda0=3.053391499D-06 Lambda=-6.03627891D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759118 RMS(Int)= 0.00023818 Iteration 2 RMS(Cart)= 0.00026430 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84619 -0.00030 0.00000 -0.00086 -0.00086 2.84533 R2 2.06918 -0.00006 0.00000 -0.00045 -0.00045 2.06873 R3 2.06747 -0.00009 0.00000 0.00004 0.00004 2.06751 R4 2.06611 0.00016 0.00000 0.00038 0.00038 2.06650 R5 2.62882 -0.00023 0.00000 -0.00047 -0.00047 2.62835 R6 2.70017 0.00090 0.00000 0.00227 0.00227 2.70245 R7 2.63333 -0.00033 0.00000 -0.00060 -0.00060 2.63274 R8 2.05496 0.00009 0.00000 0.00021 0.00021 2.05517 R9 2.63436 0.00020 0.00000 0.00018 0.00018 2.63455 R10 2.04933 -0.00004 0.00000 -0.00010 -0.00010 2.04923 R11 2.62693 0.00000 0.00000 0.00005 0.00005 2.62698 R12 2.05501 -0.00003 0.00000 -0.00009 -0.00009 2.05492 R13 2.70162 0.00029 0.00000 0.00033 0.00033 2.70195 R14 2.84280 0.00036 0.00000 0.00103 0.00103 2.84383 R15 2.46124 0.00037 0.00000 0.00047 0.00047 2.46171 R16 4.18004 0.00028 0.00000 -0.00247 -0.00248 4.17756 R17 4.35757 -0.00001 0.00000 0.00156 0.00155 4.35912 R18 4.28535 0.00018 0.00000 0.00790 0.00790 4.29325 R19 2.06968 -0.00028 0.00000 -0.00014 -0.00014 2.06954 R20 2.06674 0.00004 0.00000 -0.00045 -0.00045 2.06629 R21 2.06581 0.00003 0.00000 0.00013 0.00013 2.06594 R22 2.81733 0.00014 0.00000 -0.00008 -0.00007 2.81726 R23 2.81927 -0.00002 0.00000 -0.00052 -0.00052 2.81875 R24 2.02063 -0.00026 0.00000 -0.00022 -0.00022 2.02041 R25 5.04614 0.00008 0.00000 0.01800 0.01800 5.06414 R26 2.06578 0.00005 0.00000 0.00022 0.00023 2.06601 R27 2.05656 -0.00000 0.00000 -0.00003 -0.00003 2.05653 R28 2.06200 -0.00001 0.00000 -0.00018 -0.00018 2.06182 R29 2.06114 -0.00001 0.00000 0.00003 0.00003 2.06117 R30 2.05666 -0.00000 0.00000 -0.00003 -0.00003 2.05664 R31 2.06716 0.00006 0.00000 0.00029 0.00029 2.06745 R32 5.06566 0.00004 0.00000 0.00836 0.00835 5.07401 A1 1.94011 -0.00016 0.00000 -0.00163 -0.00163 1.93848 A2 1.95176 -0.00010 0.00000 -0.00008 -0.00008 1.95168 A3 1.93642 0.00007 0.00000 0.00060 0.00060 1.93702 A4 1.84781 0.00009 0.00000 0.00057 0.00057 1.84839 A5 1.89457 0.00010 0.00000 0.00161 0.00161 1.89618 A6 1.88987 0.00001 0.00000 -0.00102 -0.00102 1.88885 A7 2.11645 -0.00046 0.00000 -0.00182 -0.00182 2.11463 A8 2.06917 0.00016 0.00000 0.00098 0.00098 2.07015 A9 2.09713 0.00031 0.00000 0.00089 0.00089 2.09802 A10 2.12200 -0.00017 0.00000 -0.00083 -0.00083 2.12118 A11 2.07544 0.00011 0.00000 0.00066 0.00066 2.07609 A12 2.08575 0.00006 0.00000 0.00017 0.00017 2.08592 A13 2.07243 0.00009 0.00000 0.00038 0.00038 2.07281 A14 2.10588 -0.00011 0.00000 -0.00067 -0.00067 2.10521 A15 2.10487 0.00002 0.00000 0.00029 0.00029 2.10516 A16 2.12364 0.00032 0.00000 0.00093 0.00093 2.12457 A17 2.08490 -0.00012 0.00000 -0.00026 -0.00026 2.08464 A18 2.07464 -0.00021 0.00000 -0.00068 -0.00068 2.07397 A19 2.09581 -0.00026 0.00000 -0.00080 -0.00080 2.09501 A20 2.11492 -0.00039 0.00000 -0.00081 -0.00081 2.11411 A21 2.07237 0.00065 0.00000 0.00158 0.00158 2.07395 A22 2.05534 -0.00028 0.00000 -0.00057 -0.00057 2.05477 A23 2.09869 0.00007 0.00000 0.00133 0.00133 2.10002 A24 2.12891 0.00021 0.00000 -0.00078 -0.00078 2.12812 A25 2.15267 0.00010 0.00000 0.00380 0.00384 2.15651 A26 2.49695 0.00011 0.00000 -0.00901 -0.00899 2.48795 A27 2.09933 0.00009 0.00000 0.00820 0.00823 2.10756 A28 0.96750 -0.00004 0.00000 -0.00059 -0.00059 0.96692 A29 1.32217 -0.00013 0.00000 -0.00046 -0.00046 1.32171 A30 1.95744 -0.00003 0.00000 -0.00060 -0.00060 1.95684 A31 1.93343 0.00012 0.00000 -0.00037 -0.00037 1.93306 A32 1.93715 0.00009 0.00000 0.00073 0.00073 1.93789 A33 1.85338 0.00005 0.00000 0.00122 0.00122 1.85460 A34 1.87818 -0.00010 0.00000 -0.00112 -0.00112 1.87706 A35 1.90112 -0.00015 0.00000 0.00013 0.00013 1.90125 A36 1.59806 0.00000 0.00000 0.00084 0.00083 1.59889 A37 1.70166 -0.00000 0.00000 0.00182 0.00182 1.70347 A38 2.75577 0.00001 0.00000 0.00108 0.00108 2.75685 A39 2.09768 0.00011 0.00000 0.00197 0.00196 2.09965 A40 2.08527 -0.00007 0.00000 -0.00054 -0.00056 2.08471 A41 1.68264 -0.00002 0.00000 -0.00185 -0.00184 1.68080 A42 2.09969 -0.00003 0.00000 -0.00114 -0.00116 2.09853 A43 1.67949 -0.00002 0.00000 -0.00251 -0.00251 1.67698 A44 1.88412 -0.00014 0.00000 -0.00187 -0.00187 1.88225 A45 1.94246 0.00007 0.00000 0.00048 0.00047 1.94293 A46 1.93054 0.00001 0.00000 0.00038 0.00038 1.93092 A47 1.90097 -0.00001 0.00000 -0.00059 -0.00059 1.90038 A48 1.90866 0.00008 0.00000 0.00093 0.00093 1.90959 A49 1.89670 -0.00002 0.00000 0.00067 0.00067 1.89736 A50 1.72675 0.00017 0.00000 -0.00099 -0.00101 1.72575 A51 1.92309 0.00002 0.00000 0.00052 0.00052 1.92360 A52 1.94914 0.00004 0.00000 -0.00030 -0.00030 1.94883 A53 1.90851 -0.00005 0.00000 0.00008 0.00008 1.90859 A54 1.89396 -0.00001 0.00000 0.00012 0.00012 1.89407 A55 1.89302 0.00002 0.00000 -0.00010 -0.00010 1.89293 A56 1.89507 -0.00001 0.00000 -0.00032 -0.00032 1.89475 A57 2.63657 0.00014 0.00000 0.00044 0.00044 2.63700 D1 2.09075 0.00011 0.00000 0.02265 0.02265 2.11340 D2 -1.01901 0.00007 0.00000 0.02058 0.02058 -0.99843 D3 -2.13128 0.00005 0.00000 0.02224 0.02224 -2.10904 D4 1.04215 0.00001 0.00000 0.02017 0.02017 1.06232 D5 -0.01928 0.00005 0.00000 0.02130 0.02130 0.00202 D6 -3.12904 0.00001 0.00000 0.01923 0.01923 -3.10981 D7 -3.11712 -0.00002 0.00000 -0.00068 -0.00068 -3.11779 D8 0.02558 -0.00003 0.00000 -0.00186 -0.00186 0.02372 D9 -0.00786 0.00002 0.00000 0.00143 0.00143 -0.00644 D10 3.13483 0.00001 0.00000 0.00025 0.00025 3.13508 D11 3.11458 -0.00001 0.00000 -0.00054 -0.00053 3.11404 D12 -0.00345 0.00005 0.00000 0.00048 0.00048 -0.00296 D13 0.00446 -0.00004 0.00000 -0.00253 -0.00253 0.00192 D14 -3.11357 0.00002 0.00000 -0.00151 -0.00152 -3.11508 D15 0.00763 -0.00000 0.00000 -0.00001 -0.00001 0.00761 D16 -3.13705 -0.00001 0.00000 -0.00131 -0.00131 -3.13836 D17 -3.13508 0.00000 0.00000 0.00117 0.00117 -3.13391 D18 0.00344 -0.00001 0.00000 -0.00013 -0.00013 0.00331 D19 -0.00417 0.00001 0.00000 -0.00022 -0.00022 -0.00439 D20 3.13302 -0.00004 0.00000 -0.00202 -0.00202 3.13099 D21 3.14050 0.00002 0.00000 0.00108 0.00108 3.14158 D22 -0.00550 -0.00002 0.00000 -0.00072 -0.00072 -0.00622 D23 0.00103 -0.00003 0.00000 -0.00098 -0.00098 0.00005 D24 3.12837 -0.00012 0.00000 -0.00314 -0.00314 3.12523 D25 -3.13619 0.00001 0.00000 0.00082 0.00081 -3.13537 D26 -0.00884 -0.00007 0.00000 -0.00135 -0.00135 -0.01019 D27 -0.00112 0.00005 0.00000 0.00232 0.00232 0.00120 D28 3.11647 -0.00002 0.00000 0.00131 0.00131 3.11778 D29 -3.12881 0.00014 0.00000 0.00445 0.00445 -3.12436 D30 -0.01122 0.00008 0.00000 0.00344 0.00344 -0.00778 D31 1.94409 -0.00011 0.00000 -0.04005 -0.04005 1.90404 D32 -2.27166 0.00001 0.00000 -0.03915 -0.03915 -2.31081 D33 -0.15736 -0.00003 0.00000 -0.03873 -0.03873 -0.19609 D34 -1.21156 -0.00020 0.00000 -0.04221 -0.04221 -1.25377 D35 0.85587 -0.00008 0.00000 -0.04130 -0.04130 0.81457 D36 2.97017 -0.00012 0.00000 -0.04088 -0.04089 2.92929 D37 -1.90584 0.00004 0.00000 0.01779 0.01780 -1.88804 D38 -0.59298 0.00012 0.00000 0.01838 0.01835 -0.57463 D39 -2.47113 0.00011 0.00000 0.01565 0.01567 -2.45547 D40 1.26034 0.00011 0.00000 0.01884 0.01886 1.27920 D41 2.57320 0.00019 0.00000 0.01944 0.01941 2.59261 D42 0.69505 0.00018 0.00000 0.01671 0.01672 0.71177 D43 2.57824 0.00010 0.00000 -0.00973 -0.00973 2.56851 D44 0.47114 -0.00001 0.00000 -0.01207 -0.01207 0.45907 D45 -1.76177 0.00005 0.00000 -0.01169 -0.01169 -1.77346 D46 0.21991 0.00000 0.00000 0.00277 0.00277 0.22268 D47 -1.88719 -0.00011 0.00000 0.00043 0.00043 -1.88676 D48 2.16308 -0.00004 0.00000 0.00081 0.00081 2.16389 D49 -2.07203 -0.00009 0.00000 -0.01358 -0.01359 -2.08561 D50 -0.30579 -0.00002 0.00000 -0.00381 -0.00381 -0.30960 D51 0.05511 -0.00005 0.00000 -0.00468 -0.00468 0.05043 D52 1.94386 0.00003 0.00000 -0.00615 -0.00614 1.93772 D53 -0.56552 -0.00005 0.00000 0.00208 0.00207 -0.56346 D54 -0.40968 0.00003 0.00000 -0.00504 -0.00504 -0.41472 D55 1.67557 -0.00002 0.00000 -0.00667 -0.00667 1.66891 D56 -2.49730 0.00001 0.00000 -0.00524 -0.00524 -2.50254 D57 1.32879 0.00004 0.00000 -0.00219 -0.00218 1.32660 D58 -2.86915 -0.00001 0.00000 -0.00381 -0.00381 -2.87295 D59 -0.75883 0.00002 0.00000 -0.00239 -0.00239 -0.76122 D60 -1.77739 0.00003 0.00000 -0.01162 -0.01162 -1.78901 D61 0.30786 -0.00003 0.00000 -0.01324 -0.01324 0.29462 D62 2.41817 0.00000 0.00000 -0.01182 -0.01182 2.40635 D63 3.09241 0.00003 0.00000 -0.00584 -0.00584 3.08657 D64 -1.10553 -0.00003 0.00000 -0.00746 -0.00746 -1.11299 D65 1.00478 0.00001 0.00000 -0.00604 -0.00604 0.99874 D66 2.56710 -0.00003 0.00000 -0.00893 -0.00893 2.55817 D67 -1.60985 -0.00001 0.00000 -0.00863 -0.00864 -1.61848 D68 0.48799 -0.00003 0.00000 -0.00917 -0.00918 0.47882 D69 0.88771 -0.00005 0.00000 -0.01138 -0.01138 0.87633 D70 2.99395 -0.00003 0.00000 -0.01109 -0.01109 2.98287 D71 -1.19139 -0.00005 0.00000 -0.01163 -0.01163 -1.20302 D72 -2.28958 -0.00003 0.00000 -0.00186 -0.00186 -2.29145 D73 -0.18335 -0.00001 0.00000 -0.00157 -0.00157 -0.18491 D74 1.91450 -0.00003 0.00000 -0.00211 -0.00211 1.91239 D75 -0.87768 -0.00003 0.00000 -0.00811 -0.00810 -0.88578 D76 1.22856 -0.00001 0.00000 -0.00781 -0.00781 1.22075 D77 -2.95678 -0.00004 0.00000 -0.00835 -0.00835 -2.96513 D78 3.08555 0.00001 0.00000 -0.00021 -0.00021 3.08534 D79 0.39698 0.00001 0.00000 0.00440 0.00439 0.40137 D80 -1.71435 0.00001 0.00000 0.00528 0.00527 -1.70907 D81 2.49838 -0.00001 0.00000 0.00427 0.00427 2.50265 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.110266 0.001800 NO RMS Displacement 0.017616 0.001200 NO Predicted change in Energy=-2.916545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141314 -0.030125 -0.010159 2 6 0 0.096013 -0.019695 1.494805 3 6 0 1.259970 -0.112647 2.250489 4 6 0 1.224990 -0.131922 3.643100 5 6 0 -0.011246 -0.065035 4.284098 6 6 0 -1.200839 0.025018 3.570487 7 6 0 -1.177721 0.051075 2.141103 8 8 0 -2.271090 0.108429 1.435246 9 6 0 -2.529265 0.075455 4.275781 10 1 0 -2.994833 1.064402 4.208004 11 1 0 -3.234956 -0.626803 3.823647 12 1 0 -2.419706 -0.165276 5.336552 13 1 0 -0.052025 -0.089291 5.370481 14 1 0 2.141976 -0.201803 4.217718 15 1 0 2.217248 -0.171478 1.737729 16 1 0 -0.444445 -0.861286 -0.415723 17 1 0 -0.293196 0.878992 -0.436441 18 1 0 1.170008 -0.118910 -0.370355 19 6 0 -3.512920 1.928073 1.251361 20 6 0 -3.902080 1.572439 -0.143148 21 1 0 -3.129962 0.913145 -0.548654 22 1 0 -4.857576 1.052058 -0.166825 23 1 0 -3.975837 2.467997 -0.761990 24 6 0 -2.434928 2.928605 1.499935 25 1 0 -2.619291 3.833357 0.919319 26 1 0 -2.373284 3.199630 2.552169 27 1 0 -1.472750 2.509125 1.191416 28 1 0 -3.996358 1.442388 2.072027 29 35 0 -5.559679 3.595476 1.711822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505681 0.000000 3 C 2.523634 1.390861 0.000000 4 C 3.811957 2.429476 1.393184 0.000000 5 C 4.297108 2.791723 2.398713 1.394142 0.000000 6 C 3.824322 2.447914 2.795877 2.431984 1.390137 7 C 2.524752 1.430073 2.445630 2.839454 2.442657 8 O 2.815685 2.371316 3.630686 4.141855 3.640459 9 C 5.050982 3.825568 4.300639 3.812836 2.521948 10 H 5.369013 4.253239 4.829146 4.422354 3.191114 11 H 5.143276 4.109433 4.789942 4.490949 3.304528 12 H 5.929958 4.594459 4.802767 4.019043 2.630282 13 H 5.384437 3.879127 3.384705 2.148588 1.087419 14 H 4.680498 3.410775 2.157747 1.084404 2.158582 15 H 2.717461 2.140488 1.087550 2.148622 3.385486 16 H 1.094726 2.156498 3.251796 4.448935 4.786438 17 H 1.094078 2.165371 3.258107 4.468723 4.822258 18 H 1.093543 2.154561 2.622395 4.013852 4.802312 19 C 4.333520 4.108219 5.286140 5.693135 5.042985 20 C 4.351428 4.604620 5.934288 6.597527 6.117223 21 H 3.446880 3.931009 5.306501 6.134213 5.834271 22 H 5.117085 5.333639 6.680143 7.274266 6.674243 23 H 4.874094 5.278418 6.568746 7.294724 6.899075 24 C 4.203747 3.885635 4.844050 5.230199 4.752650 25 H 4.838529 4.748692 5.691364 6.157997 5.772443 26 H 4.829083 4.192792 4.925721 5.023639 4.385982 27 H 3.239872 2.991319 3.932312 4.501520 4.281002 28 H 4.860465 4.383877 5.484430 5.675315 4.800698 29 Br 6.972196 6.715907 7.781257 7.978413 7.127486 6 7 8 9 10 6 C 0.000000 7 C 1.429808 0.000000 8 O 2.389906 1.302682 0.000000 9 C 1.504892 2.526681 2.852435 0.000000 10 H 2.169138 2.932713 3.020906 1.095154 0.000000 11 H 2.150952 2.742752 2.678445 1.093431 1.750875 12 H 2.154260 3.435146 3.913718 1.093247 1.765361 13 H 2.138415 3.422832 4.522104 2.713342 3.367860 14 H 3.412443 3.923858 5.226236 4.679822 5.290574 15 H 3.883417 3.426084 4.507219 5.388142 5.898766 16 H 4.153015 2.812019 2.775439 5.218636 5.620640 17 H 4.196256 2.848081 2.830026 5.277378 5.376252 18 H 4.601290 3.442114 3.892690 5.942136 6.301389 19 C 3.787570 3.125367 2.210670 3.680610 3.123472 20 C 4.845854 3.867103 2.700885 4.863385 4.473670 21 H 4.634394 3.433541 2.306748 4.933329 4.760980 22 H 5.328606 4.457559 3.185432 5.109945 4.754902 23 H 5.695535 4.700948 3.647132 5.761594 5.256737 24 C 3.773723 3.204972 2.825672 3.981795 3.335024 25 H 4.852232 4.228066 3.776575 5.039422 4.315506 26 H 3.534086 3.392897 3.288387 3.571504 2.772600 27 H 3.450319 2.651595 2.541681 4.068450 3.674747 28 H 3.474083 3.144080 2.271891 2.979497 2.389210 29 Br 5.933153 5.652311 4.801126 5.305455 4.383571 11 12 13 14 15 11 H 0.000000 12 H 1.779472 0.000000 13 H 3.579479 2.369143 0.000000 14 H 5.408079 4.697027 2.480960 0.000000 15 H 5.855332 5.869660 4.284068 2.481316 0.000000 16 H 5.080766 6.121662 5.850651 5.347267 3.492535 17 H 5.391635 6.240191 5.892035 5.362777 3.483221 18 H 6.103386 6.742180 5.869535 4.690630 2.354463 19 C 3.636112 4.718688 5.745843 6.731530 6.122050 20 C 4.584450 5.936682 6.927075 7.661311 6.635143 21 H 4.636753 6.025206 6.746461 7.194077 5.915793 22 H 4.623347 6.141031 7.420092 8.354047 7.428156 23 H 5.581644 6.822600 7.716426 8.327842 7.181207 24 C 4.322107 4.928687 5.455919 6.175261 5.595517 25 H 5.357909 5.961615 6.464586 7.059152 6.332505 26 H 4.123193 4.367783 4.914074 5.893333 5.753318 27 H 4.457360 5.023077 5.121993 5.438187 4.593492 28 H 2.815929 3.965796 5.365036 6.707198 6.428470 29 Br 5.262298 6.094371 7.569515 8.945073 8.641251 16 17 18 19 20 16 H 0.000000 17 H 1.746961 0.000000 18 H 1.777538 1.772327 0.000000 19 C 4.469366 3.783632 5.361896 0.000000 20 C 4.237045 3.686589 5.351482 1.490831 0.000000 21 H 3.221533 2.839190 4.425683 2.101616 1.093284 22 H 4.816488 4.575611 6.143644 2.141671 1.088269 23 H 4.865671 4.024024 5.772798 2.135273 1.091068 24 C 4.689887 3.540832 5.077490 1.491616 2.586783 25 H 5.343404 3.997134 5.625164 2.130477 2.808226 26 H 5.387007 4.317861 5.666461 2.146562 3.499958 27 H 3.872979 2.588165 4.041023 2.122148 2.925763 28 H 4.910386 4.508130 5.924038 1.069156 2.220991 29 Br 7.110189 6.303187 7.963719 2.679828 3.206435 21 22 23 24 25 21 H 0.000000 22 H 1.774751 0.000000 23 H 1.782858 1.771036 0.000000 24 C 2.956665 3.488372 2.775404 0.000000 25 H 3.308076 3.731656 2.555626 1.090725 0.000000 26 H 3.926281 4.263415 3.753281 1.088325 1.768709 27 H 2.884674 3.927456 3.175363 1.094046 1.772621 28 H 2.810464 2.430331 3.013958 2.230290 2.990282 29 Br 4.267104 3.239018 3.146348 3.202137 3.054591 26 27 28 29 26 H 0.000000 27 H 1.771838 0.000000 28 H 2.439838 2.877847 0.000000 29 Br 3.319035 4.260748 2.685053 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631007 2.459177 0.059877 2 6 0 -2.841425 0.973378 -0.063415 3 6 0 -3.987627 0.455694 -0.657317 4 6 0 -4.203349 -0.917535 -0.750414 5 6 0 -3.246050 -1.784144 -0.224867 6 6 0 -2.087105 -1.312630 0.380938 7 6 0 -1.851729 0.094342 0.477793 8 8 0 -0.791488 0.577038 1.060780 9 6 0 -1.072486 -2.259817 0.962389 10 1 0 -0.152390 -2.293397 0.369381 11 1 0 -0.778022 -1.943485 1.966788 12 1 0 -1.469324 -3.277239 1.012994 13 1 0 -3.407950 -2.857889 -0.282659 14 1 0 -5.101092 -1.305074 -1.219246 15 1 0 -4.729851 1.142929 -1.056788 16 1 0 -2.512202 2.754199 1.107385 17 1 0 -1.718400 2.784273 -0.448522 18 1 0 -3.474226 3.010692 -0.365150 19 6 0 1.232416 0.499550 0.174852 20 6 0 1.604473 1.797547 0.806796 21 1 0 0.682287 2.350691 1.003962 22 1 0 2.130643 1.643526 1.746876 23 1 0 2.241792 2.380871 0.140472 24 6 0 0.819091 0.451008 -1.257533 25 1 0 1.546973 0.975530 -1.877812 26 1 0 0.733082 -0.572868 -1.616325 27 1 0 -0.151540 0.942720 -1.371685 28 1 0 1.241192 -0.393099 0.763236 29 35 0 3.738278 -0.362803 -0.223250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1288874 0.2322584 0.2083919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.2303206355 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003183 0.000339 0.001433 Ang= -0.40 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) = -3078.38636202 A.U. after 12 cycles NFock= 12 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 -0.000028691 0.000011199 -0.000035819 2 6 0.000002884 0.000063081 0.000062644 3 6 0.000003494 0.000025064 -0.000003658 4 6 0.000009253 0.000018355 0.000054523 5 6 0.000027328 0.000009936 -0.000007538 6 6 0.000012563 -0.000146439 -0.000119414 7 6 -0.000111578 0.000011359 0.000133757 8 8 0.000097123 -0.000102532 -0.000174746 9 6 -0.000042970 0.000054256 -0.000035032 10 1 -0.000020458 0.000040682 -0.000016510 11 1 0.000029213 -0.000008315 0.000009121 12 1 0.000008757 -0.000017752 0.000003793 13 1 0.000005084 0.000000537 0.000009951 14 1 -0.000009916 0.000008357 0.000021705 15 1 -0.000023342 -0.000004043 -0.000011531 16 1 -0.000039929 0.000027892 -0.000022106 17 1 0.000027220 0.000006110 -0.000027562 18 1 -0.000018269 -0.000030655 0.000019590 19 6 0.000170545 0.000023616 0.000130488 20 6 -0.000048162 0.000001928 -0.000092159 21 1 -0.000042449 -0.000123879 0.000017142 22 1 -0.000004437 0.000023378 0.000011335 23 1 0.000009040 0.000005595 0.000007194 24 6 -0.000050885 0.000074410 0.000028217 25 1 0.000022915 -0.000019097 -0.000036943 26 1 -0.000036577 0.000024879 -0.000013071 27 1 0.000000812 -0.000011837 0.000050608 28 1 0.000063018 0.000046282 0.000002000 29 35 -0.000011585 -0.000012369 0.000034020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174746 RMS 0.000053450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142584 RMS 0.000036549 Search for a saddle point. Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00883 0.00125 0.00192 0.00513 0.00794 Eigenvalues --- 0.01049 0.01381 0.01457 0.01579 0.01746 Eigenvalues --- 0.02108 0.02118 0.02163 0.02177 0.02182 Eigenvalues --- 0.02191 0.02298 0.02563 0.02843 0.03812 Eigenvalues --- 0.04315 0.04816 0.05018 0.05311 0.06416 Eigenvalues --- 0.06969 0.07063 0.07097 0.07114 0.07134 Eigenvalues --- 0.08055 0.09261 0.10921 0.11296 0.12261 Eigenvalues --- 0.15979 0.15980 0.15986 0.15989 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16049 0.17223 0.22075 0.23473 Eigenvalues --- 0.24821 0.24967 0.24992 0.25717 0.29991 Eigenvalues --- 0.31058 0.31663 0.31837 0.32123 0.33975 Eigenvalues --- 0.34092 0.34266 0.34288 0.34319 0.34413 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38626 Eigenvalues --- 0.39720 0.43912 0.45008 0.46592 0.46960 Eigenvalues --- 0.66073 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45415 0.42136 0.29088 0.28730 0.27252 D60 D62 D61 D4 D6 1 -0.21917 -0.21484 -0.20559 0.12917 0.12349 RFO step: Lambda0=2.169449376D-07 Lambda=-7.84388167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465907 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84533 0.00006 0.00000 0.00033 0.00033 2.84565 R2 2.06873 0.00001 0.00000 -0.00009 -0.00009 2.06864 R3 2.06751 0.00000 0.00000 0.00019 0.00019 2.06770 R4 2.06650 -0.00002 0.00000 -0.00009 -0.00009 2.06640 R5 2.62835 0.00002 0.00000 0.00016 0.00016 2.62851 R6 2.70245 -0.00008 0.00000 -0.00030 -0.00030 2.70214 R7 2.63274 0.00006 0.00000 0.00017 0.00017 2.63291 R8 2.05517 -0.00001 0.00000 -0.00006 -0.00006 2.05511 R9 2.63455 -0.00002 0.00000 -0.00003 -0.00003 2.63452 R10 2.04923 0.00000 0.00000 0.00003 0.00003 2.04925 R11 2.62698 0.00002 0.00000 -0.00001 -0.00001 2.62697 R12 2.05492 0.00001 0.00000 0.00004 0.00004 2.05497 R13 2.70195 -0.00014 0.00000 -0.00032 -0.00032 2.70163 R14 2.84383 0.00001 0.00000 -0.00005 -0.00005 2.84378 R15 2.46171 -0.00012 0.00000 -0.00041 -0.00041 2.46130 R16 4.17756 -0.00001 0.00000 0.00179 0.00179 4.17935 R17 4.35912 -0.00004 0.00000 -0.00221 -0.00221 4.35692 R18 4.29325 -0.00001 0.00000 0.00025 0.00025 4.29350 R19 2.06954 0.00005 0.00000 0.00025 0.00025 2.06979 R20 2.06629 -0.00002 0.00000 -0.00011 -0.00011 2.06617 R21 2.06594 0.00001 0.00000 0.00003 0.00003 2.06597 R22 2.81726 0.00012 0.00000 0.00005 0.00005 2.81731 R23 2.81875 0.00000 0.00000 -0.00007 -0.00007 2.81868 R24 2.02041 -0.00002 0.00000 0.00009 0.00009 2.02051 R25 5.06414 0.00002 0.00000 -0.00157 -0.00157 5.06257 R26 2.06601 0.00005 0.00000 0.00023 0.00023 2.06624 R27 2.05653 -0.00001 0.00000 -0.00003 -0.00003 2.05650 R28 2.06182 -0.00000 0.00000 -0.00002 -0.00002 2.06180 R29 2.06117 -0.00000 0.00000 0.00001 0.00001 2.06118 R30 2.05664 -0.00001 0.00000 -0.00004 -0.00004 2.05660 R31 2.06745 -0.00001 0.00000 0.00007 0.00007 2.06751 R32 5.07401 -0.00001 0.00000 -0.00019 -0.00019 5.07383 A1 1.93848 0.00002 0.00000 -0.00012 -0.00012 1.93836 A2 1.95168 0.00004 0.00000 0.00047 0.00047 1.95214 A3 1.93702 -0.00003 0.00000 -0.00021 -0.00021 1.93681 A4 1.84839 -0.00003 0.00000 -0.00001 -0.00001 1.84838 A5 1.89618 0.00000 0.00000 0.00021 0.00021 1.89639 A6 1.88885 -0.00001 0.00000 -0.00034 -0.00034 1.88851 A7 2.11463 0.00007 0.00000 0.00035 0.00035 2.11498 A8 2.07015 -0.00005 0.00000 -0.00017 -0.00017 2.06998 A9 2.09802 -0.00002 0.00000 -0.00018 -0.00018 2.09784 A10 2.12118 0.00000 0.00000 0.00015 0.00015 2.12132 A11 2.07609 -0.00002 0.00000 -0.00022 -0.00022 2.07587 A12 2.08592 0.00002 0.00000 0.00007 0.00007 2.08599 A13 2.07281 -0.00003 0.00000 -0.00014 -0.00014 2.07267 A14 2.10521 0.00004 0.00000 0.00025 0.00025 2.10546 A15 2.10516 -0.00001 0.00000 -0.00012 -0.00012 2.10504 A16 2.12457 -0.00002 0.00000 -0.00015 -0.00015 2.12441 A17 2.08464 0.00000 0.00000 0.00001 0.00001 2.08465 A18 2.07397 0.00002 0.00000 0.00014 0.00014 2.07411 A19 2.09501 0.00004 0.00000 0.00024 0.00024 2.09525 A20 2.11411 0.00005 0.00000 0.00037 0.00037 2.11448 A21 2.07395 -0.00009 0.00000 -0.00058 -0.00058 2.07337 A22 2.05477 0.00004 0.00000 0.00008 0.00008 2.05485 A23 2.10002 0.00005 0.00000 0.00044 0.00044 2.10046 A24 2.12812 -0.00008 0.00000 -0.00050 -0.00050 2.12762 A25 2.15651 -0.00009 0.00000 -0.00021 -0.00021 2.15630 A26 2.48795 0.00005 0.00000 0.00347 0.00347 2.49143 A27 2.10756 -0.00011 0.00000 -0.00222 -0.00222 2.10534 A28 0.96692 0.00005 0.00000 0.00018 0.00018 0.96709 A29 1.32171 0.00004 0.00000 0.00016 0.00016 1.32187 A30 1.95684 0.00000 0.00000 0.00002 0.00002 1.95686 A31 1.93306 -0.00003 0.00000 -0.00035 -0.00035 1.93271 A32 1.93789 -0.00001 0.00000 -0.00006 -0.00006 1.93782 A33 1.85460 0.00001 0.00000 0.00014 0.00014 1.85474 A34 1.87706 0.00002 0.00000 0.00026 0.00026 1.87731 A35 1.90125 0.00000 0.00000 0.00003 0.00003 1.90128 A36 1.59889 -0.00005 0.00000 -0.00088 -0.00088 1.59801 A37 1.70347 0.00006 0.00000 0.00103 0.00103 1.70450 A38 2.75685 -0.00001 0.00000 -0.00021 -0.00021 2.75664 A39 2.09965 0.00006 0.00000 0.00042 0.00043 2.10007 A40 2.08471 -0.00003 0.00000 0.00015 0.00015 2.08486 A41 1.68080 0.00003 0.00000 0.00019 0.00019 1.68099 A42 2.09853 -0.00003 0.00000 -0.00059 -0.00059 2.09794 A43 1.67698 -0.00005 0.00000 -0.00038 -0.00038 1.67660 A44 1.88225 0.00002 0.00000 0.00008 0.00008 1.88233 A45 1.94293 -0.00001 0.00000 -0.00015 -0.00015 1.94279 A46 1.93092 -0.00002 0.00000 -0.00004 -0.00004 1.93088 A47 1.90038 -0.00001 0.00000 -0.00013 -0.00013 1.90025 A48 1.90959 0.00001 0.00000 0.00011 0.00011 1.90970 A49 1.89736 0.00001 0.00000 0.00012 0.00012 1.89748 A50 1.72575 -0.00003 0.00000 0.00080 0.00080 1.72655 A51 1.92360 -0.00000 0.00000 0.00029 0.00029 1.92389 A52 1.94883 -0.00002 0.00000 -0.00029 -0.00029 1.94854 A53 1.90859 0.00001 0.00000 -0.00005 -0.00005 1.90855 A54 1.89407 0.00001 0.00000 0.00013 0.00013 1.89420 A55 1.89293 -0.00000 0.00000 0.00002 0.00002 1.89295 A56 1.89475 0.00000 0.00000 -0.00009 -0.00009 1.89466 A57 2.63700 0.00002 0.00000 -0.00003 -0.00003 2.63697 D1 2.11340 0.00003 0.00000 0.00977 0.00977 2.12317 D2 -0.99843 0.00003 0.00000 0.00975 0.00975 -0.98868 D3 -2.10904 0.00004 0.00000 0.00998 0.00998 -2.09906 D4 1.06232 0.00004 0.00000 0.00996 0.00996 1.07228 D5 0.00202 0.00003 0.00000 0.00972 0.00972 0.01174 D6 -3.10981 0.00003 0.00000 0.00970 0.00970 -3.10011 D7 -3.11779 -0.00001 0.00000 -0.00056 -0.00056 -3.11836 D8 0.02372 -0.00000 0.00000 -0.00020 -0.00020 0.02352 D9 -0.00644 -0.00001 0.00000 -0.00054 -0.00054 -0.00698 D10 3.13508 -0.00000 0.00000 -0.00018 -0.00018 3.13490 D11 3.11404 0.00001 0.00000 0.00022 0.00022 3.11426 D12 -0.00296 -0.00001 0.00000 -0.00094 -0.00094 -0.00391 D13 0.00192 0.00001 0.00000 0.00018 0.00018 0.00211 D14 -3.11508 -0.00001 0.00000 -0.00097 -0.00097 -3.11606 D15 0.00761 0.00001 0.00000 0.00046 0.00046 0.00807 D16 -3.13836 0.00001 0.00000 0.00061 0.00061 -3.13775 D17 -3.13391 0.00000 0.00000 0.00010 0.00010 -3.13381 D18 0.00331 0.00000 0.00000 0.00024 0.00024 0.00355 D19 -0.00439 -0.00000 0.00000 -0.00003 -0.00003 -0.00442 D20 3.13099 0.00001 0.00000 0.00050 0.00050 3.13150 D21 3.14158 -0.00000 0.00000 -0.00017 -0.00017 3.14141 D22 -0.00622 0.00000 0.00000 0.00036 0.00036 -0.00586 D23 0.00005 -0.00000 0.00000 -0.00031 -0.00031 -0.00027 D24 3.12523 0.00003 0.00000 0.00212 0.00212 3.12736 D25 -3.13537 -0.00001 0.00000 -0.00084 -0.00084 -3.13622 D26 -0.01019 0.00002 0.00000 0.00159 0.00159 -0.00859 D27 0.00120 0.00000 0.00000 0.00023 0.00023 0.00143 D28 3.11778 0.00002 0.00000 0.00142 0.00142 3.11921 D29 -3.12436 -0.00003 0.00000 -0.00216 -0.00216 -3.12652 D30 -0.00778 -0.00001 0.00000 -0.00096 -0.00096 -0.00874 D31 1.90404 -0.00000 0.00000 -0.00590 -0.00590 1.89814 D32 -2.31081 -0.00000 0.00000 -0.00595 -0.00595 -2.31675 D33 -0.19609 -0.00002 0.00000 -0.00619 -0.00619 -0.20228 D34 -1.25377 0.00003 0.00000 -0.00348 -0.00348 -1.25725 D35 0.81457 0.00003 0.00000 -0.00353 -0.00353 0.81104 D36 2.92929 0.00001 0.00000 -0.00378 -0.00378 2.92551 D37 -1.88804 0.00002 0.00000 0.00137 0.00137 -1.88667 D38 -0.57463 0.00001 0.00000 0.00260 0.00260 -0.57203 D39 -2.45547 0.00006 0.00000 0.00214 0.00214 -2.45333 D40 1.27920 -0.00000 0.00000 0.00015 0.00015 1.27935 D41 2.59261 -0.00001 0.00000 0.00139 0.00139 2.59399 D42 0.71177 0.00004 0.00000 0.00092 0.00093 0.71269 D43 2.56851 0.00010 0.00000 0.00423 0.00423 2.57273 D44 0.45907 0.00004 0.00000 0.00383 0.00383 0.46290 D45 -1.77346 0.00005 0.00000 0.00223 0.00223 -1.77123 D46 0.22268 -0.00000 0.00000 -0.00019 -0.00019 0.22248 D47 -1.88676 -0.00006 0.00000 -0.00059 -0.00059 -1.88735 D48 2.16389 -0.00005 0.00000 -0.00219 -0.00219 2.16170 D49 -2.08561 0.00011 0.00000 0.00191 0.00190 -2.08371 D50 -0.30960 -0.00000 0.00000 0.00025 0.00026 -0.30934 D51 0.05043 -0.00000 0.00000 0.00012 0.00012 0.05055 D52 1.93772 0.00003 0.00000 0.00545 0.00545 1.94317 D53 -0.56346 -0.00001 0.00000 0.00193 0.00193 -0.56153 D54 -0.41472 -0.00000 0.00000 0.00058 0.00058 -0.41414 D55 1.66891 -0.00001 0.00000 0.00039 0.00039 1.66930 D56 -2.50254 -0.00002 0.00000 0.00042 0.00042 -2.50213 D57 1.32660 0.00004 0.00000 0.00131 0.00131 1.32791 D58 -2.87295 0.00004 0.00000 0.00112 0.00112 -2.87183 D59 -0.76122 0.00003 0.00000 0.00114 0.00114 -0.76008 D60 -1.78901 0.00002 0.00000 0.00191 0.00191 -1.78710 D61 0.29462 0.00002 0.00000 0.00172 0.00172 0.29633 D62 2.40635 0.00000 0.00000 0.00174 0.00174 2.40809 D63 3.08657 0.00002 0.00000 0.00108 0.00108 3.08765 D64 -1.11299 0.00001 0.00000 0.00089 0.00089 -1.11210 D65 0.99874 0.00000 0.00000 0.00091 0.00091 0.99966 D66 2.55817 -0.00003 0.00000 -0.00977 -0.00977 2.54840 D67 -1.61848 -0.00003 0.00000 -0.00960 -0.00960 -1.62809 D68 0.47882 -0.00004 0.00000 -0.00994 -0.00994 0.46888 D69 0.87633 -0.00002 0.00000 -0.00944 -0.00944 0.86689 D70 2.98287 -0.00002 0.00000 -0.00928 -0.00928 2.97359 D71 -1.20302 -0.00002 0.00000 -0.00961 -0.00961 -1.21263 D72 -2.29145 0.00001 0.00000 -0.01003 -0.01003 -2.30148 D73 -0.18491 0.00000 0.00000 -0.00987 -0.00987 -0.19478 D74 1.91239 0.00000 0.00000 -0.01020 -0.01020 1.90219 D75 -0.88578 -0.00004 0.00000 -0.00953 -0.00953 -0.89532 D76 1.22075 -0.00004 0.00000 -0.00937 -0.00937 1.21138 D77 -2.96513 -0.00004 0.00000 -0.00970 -0.00970 -2.97484 D78 3.08534 -0.00001 0.00000 -0.00092 -0.00092 3.08441 D79 0.40137 0.00000 0.00000 -0.00010 -0.00010 0.40127 D80 -1.70907 0.00001 0.00000 0.00010 0.00010 -1.70897 D81 2.50265 0.00000 0.00000 -0.00003 -0.00003 2.50262 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.022594 0.001800 NO RMS Displacement 0.004659 0.001200 NO Predicted change in Energy=-3.821406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142853 -0.027836 -0.010020 2 6 0 0.096932 -0.019039 1.495107 3 6 0 1.260488 -0.111560 2.251619 4 6 0 1.224730 -0.131648 3.644291 5 6 0 -0.012027 -0.066592 4.284441 6 6 0 -1.201103 0.022455 3.569855 7 6 0 -1.177100 0.049749 2.140678 8 8 0 -2.270198 0.107792 1.434860 9 6 0 -2.530282 0.073685 4.273613 10 1 0 -2.993180 1.064251 4.209126 11 1 0 -3.236973 -0.624925 3.817552 12 1 0 -2.422723 -0.171807 5.333513 13 1 0 -0.053532 -0.091011 5.370815 14 1 0 2.141343 -0.200607 4.219640 15 1 0 2.218060 -0.169048 1.739320 16 1 0 -0.449950 -0.853311 -0.416834 17 1 0 -0.283257 0.885613 -0.435777 18 1 0 1.170936 -0.125060 -0.369634 19 6 0 -3.511976 1.928769 1.252420 20 6 0 -3.905428 1.570213 -0.140165 21 1 0 -3.135019 0.909192 -0.546440 22 1 0 -4.861360 1.050495 -0.159729 23 1 0 -3.980294 2.464418 -0.760814 24 6 0 -2.433630 2.930043 1.496206 25 1 0 -2.614578 3.830162 0.907362 26 1 0 -2.375447 3.209641 2.546372 27 1 0 -1.470879 2.506645 1.194781 28 1 0 -3.992208 1.444238 2.075711 29 35 0 -5.556667 3.596478 1.716122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505853 0.000000 3 C 2.524110 1.390947 0.000000 4 C 3.812509 2.429733 1.393276 0.000000 5 C 4.297428 2.791867 2.398683 1.394127 0.000000 6 C 3.824167 2.447692 2.795556 2.431862 1.390131 7 C 2.524638 1.429912 2.445437 2.839461 2.442672 8 O 2.815828 2.371290 3.630558 4.141671 3.640036 9 C 5.050294 3.825042 4.300315 3.812915 2.522182 10 H 5.369223 4.253024 4.827842 4.420405 3.189319 11 H 5.141017 4.108013 4.789869 4.492230 3.306055 12 H 5.929271 4.594056 4.802889 4.019825 2.631174 13 H 5.384789 3.879296 3.384739 2.148602 1.087441 14 H 4.681222 3.411109 2.157995 1.084418 2.158509 15 H 2.717833 2.140404 1.087520 2.148725 3.385473 16 H 1.094679 2.156526 3.255217 4.451751 4.786720 17 H 1.094178 2.165929 3.255702 4.467191 4.822936 18 H 1.093494 2.154527 2.622817 4.014291 4.802420 19 C 4.333570 4.108171 5.285617 5.692341 5.042247 20 C 4.354225 4.606378 5.935965 6.598254 6.116767 21 H 3.451117 3.933832 5.309572 6.136203 5.834607 22 H 5.121265 5.335451 6.681466 7.273824 6.671923 23 H 4.875998 5.280199 6.570860 7.296354 6.899837 24 C 4.201908 3.885978 4.844430 5.231808 4.755863 25 H 4.830027 4.744900 5.688614 6.158490 5.776038 26 H 4.833036 4.200261 4.933283 5.032983 4.397766 27 H 3.237170 2.987860 3.928393 4.497444 4.277359 28 H 4.859630 4.381705 5.481082 5.671005 4.796138 29 Br 6.971352 6.714461 7.778811 7.975218 7.124421 6 7 8 9 10 6 C 0.000000 7 C 1.429639 0.000000 8 O 2.389237 1.302464 0.000000 9 C 1.504864 2.526081 2.850847 0.000000 10 H 2.169228 2.933571 3.022262 1.095287 0.000000 11 H 2.150633 2.740469 2.673715 1.093371 1.751023 12 H 2.154201 3.434364 3.911641 1.093262 1.765646 13 H 2.138516 3.422864 4.521601 2.713902 3.365365 14 H 3.412319 3.923878 5.226070 4.679982 5.288035 15 H 3.883066 3.425794 4.507083 5.387792 5.897287 16 H 4.150287 2.808048 2.768716 5.214153 5.616455 17 H 4.199115 2.852323 2.837643 5.280786 5.380587 18 H 4.600859 3.441729 3.892534 5.941234 6.302331 19 C 3.787436 3.125919 2.211618 3.678677 3.123884 20 C 4.844912 3.867536 2.700621 4.859224 4.472642 21 H 4.633596 3.434049 2.305581 4.929167 4.760206 22 H 5.325800 4.457257 3.185204 5.103196 4.751545 23 H 5.695768 4.701828 3.646792 5.758784 5.256916 24 C 3.777990 3.207851 2.827644 3.985236 3.339792 25 H 4.856481 4.228349 3.775299 5.044786 4.323800 26 H 3.547500 3.403754 3.296665 3.583512 2.783711 27 H 3.447456 2.649032 2.539890 4.064583 3.672081 28 H 3.470475 3.142237 2.272025 2.974293 2.386191 29 Br 5.931349 5.651561 4.801137 5.301871 4.381632 11 12 13 14 15 11 H 0.000000 12 H 1.779454 0.000000 13 H 3.582176 2.370861 0.000000 14 H 5.409991 4.698110 2.480866 0.000000 15 H 5.855276 5.869846 4.284154 2.481707 0.000000 16 H 5.074414 6.117415 5.851079 5.351422 3.497927 17 H 5.394161 6.243409 5.892629 5.360174 3.478497 18 H 6.100169 6.741102 5.869688 4.691357 2.355014 19 C 3.629997 4.717437 5.744695 6.730427 6.121374 20 C 4.574821 5.932470 6.925870 7.662059 6.637364 21 H 4.626914 6.020778 6.746100 7.196330 5.919692 22 H 4.611337 6.133244 7.416546 8.353561 7.430468 23 H 5.572970 6.820302 7.716641 8.329569 7.183690 24 C 4.321088 4.934219 5.459325 6.176443 5.594791 25 H 5.357646 5.970207 6.469696 7.059537 6.327734 26 H 4.130620 4.382303 4.925756 5.901781 5.759095 27 H 4.450253 5.020878 5.118198 5.433888 4.589567 28 H 2.808171 3.960828 5.359838 6.702417 6.425206 29 Br 5.255209 6.091559 7.565636 8.941187 8.638640 16 17 18 19 20 16 H 0.000000 17 H 1.746998 0.000000 18 H 1.777597 1.772149 0.000000 19 C 4.461208 3.789830 5.364600 0.000000 20 C 4.229698 3.698133 5.356872 1.490859 0.000000 21 H 3.214469 2.854006 4.431951 2.101792 1.093407 22 H 4.811560 4.589381 6.149356 2.141581 1.088253 23 H 4.856848 4.033157 5.778718 2.135264 1.091060 24 C 4.680649 3.540672 5.080149 1.491580 2.587090 25 H 5.326727 3.988665 5.621798 2.130653 2.805526 26 H 5.384766 4.321062 5.674518 2.146309 3.499435 27 H 3.863794 2.587839 4.043817 2.122107 2.930190 28 H 4.902968 4.513973 5.924564 1.069206 2.221150 29 Br 7.101315 6.307798 7.966233 2.678999 3.205954 21 22 23 24 25 21 H 0.000000 22 H 1.774757 0.000000 23 H 1.783023 1.771089 0.000000 24 C 2.957733 3.488365 2.775448 0.000000 25 H 3.304007 3.730048 2.552107 1.090730 0.000000 26 H 3.928676 4.262001 3.750782 1.088305 1.768779 27 H 2.890167 3.930703 3.181713 1.094081 1.772668 28 H 2.810110 2.430566 3.014429 2.229934 2.992580 29 Br 4.266740 3.237946 3.146701 3.200915 3.060162 26 27 28 29 26 H 0.000000 27 H 1.771791 0.000000 28 H 2.439689 2.874343 0.000000 29 Br 3.310456 4.260657 2.684953 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631521 2.458896 0.058492 2 6 0 -2.841512 0.972802 -0.064070 3 6 0 -3.986851 0.453997 -0.658861 4 6 0 -4.201632 -0.919485 -0.751766 5 6 0 -3.244434 -1.785172 -0.224557 6 6 0 -2.086706 -1.312365 0.382556 7 6 0 -1.852201 0.094621 0.478804 8 8 0 -0.792250 0.577513 1.061668 9 6 0 -1.070472 -2.258030 0.963591 10 1 0 -0.152107 -2.293514 0.367772 11 1 0 -0.773053 -1.938531 1.966050 12 1 0 -1.467500 -3.275164 1.018626 13 1 0 -3.405245 -2.859093 -0.282531 14 1 0 -5.098364 -1.307998 -1.221759 15 1 0 -4.728923 1.140684 -1.059472 16 1 0 -2.504104 2.753163 1.105150 17 1 0 -1.723735 2.785815 -0.457528 18 1 0 -3.478931 3.009635 -0.359017 19 6 0 1.232373 0.500176 0.175002 20 6 0 1.605291 1.795300 0.812376 21 1 0 0.683407 2.348297 1.012029 22 1 0 2.131282 1.636851 1.751802 23 1 0 2.243023 2.380930 0.148487 24 6 0 0.820398 0.457052 -1.257907 25 1 0 1.544290 0.991099 -1.874726 26 1 0 0.742767 -0.565370 -1.622646 27 1 0 -0.154183 0.941523 -1.369671 28 1 0 1.238927 -0.394799 0.759961 29 35 0 3.736687 -0.363440 -0.224510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1282286 0.2323584 0.2085093 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.3049727310 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000210 -0.000011 -0.000057 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) = -3078.38636820 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000003930 -0.000007667 0.000031481 2 6 0.000082413 -0.000018855 -0.000007735 3 6 -0.000007470 0.000049253 -0.000026412 4 6 -0.000000789 -0.000004863 -0.000024547 5 6 -0.000016799 0.000012958 0.000002154 6 6 0.000019537 -0.000015039 0.000024965 7 6 -0.000122312 0.000102511 0.000169816 8 8 0.000032626 -0.000153641 -0.000320152 9 6 -0.000030717 -0.000010848 0.000020611 10 1 0.000023074 -0.000022630 0.000003965 11 1 0.000002351 -0.000014760 0.000014497 12 1 -0.000009775 0.000017708 0.000012818 13 1 -0.000002467 -0.000005976 -0.000001850 14 1 -0.000006201 -0.000005332 -0.000010050 15 1 0.000007170 -0.000006168 -0.000007436 16 1 -0.000029732 0.000029680 0.000006521 17 1 0.000019754 -0.000000570 0.000001515 18 1 0.000016858 -0.000013814 -0.000003962 19 6 0.000024932 0.000102424 0.000139410 20 6 0.000010708 -0.000039137 -0.000080120 21 1 -0.000075020 -0.000071065 0.000047509 22 1 -0.000014773 0.000017464 0.000002879 23 1 0.000006016 -0.000000097 0.000002105 24 6 -0.000004719 0.000040379 0.000030049 25 1 0.000018791 -0.000012151 -0.000029319 26 1 -0.000027290 0.000029339 -0.000005729 27 1 -0.000005886 -0.000005993 0.000042783 28 1 0.000074801 0.000030542 -0.000052896 29 35 0.000018847 -0.000023652 0.000017132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320152 RMS 0.000055909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105344 RMS 0.000028747 Search for a saddle point. Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00894 0.00095 0.00130 0.00426 0.00794 Eigenvalues --- 0.01049 0.01374 0.01457 0.01583 0.01747 Eigenvalues --- 0.02104 0.02115 0.02163 0.02176 0.02183 Eigenvalues --- 0.02189 0.02300 0.02548 0.02826 0.03800 Eigenvalues --- 0.04315 0.04815 0.05017 0.05311 0.06415 Eigenvalues --- 0.06955 0.07063 0.07098 0.07113 0.07134 Eigenvalues --- 0.08054 0.09260 0.10920 0.11286 0.12260 Eigenvalues --- 0.15979 0.15980 0.15987 0.15989 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16048 0.17210 0.22075 0.23469 Eigenvalues --- 0.24821 0.24956 0.24990 0.25719 0.29977 Eigenvalues --- 0.31054 0.31662 0.31836 0.32122 0.33975 Eigenvalues --- 0.34091 0.34266 0.34286 0.34319 0.34413 Eigenvalues --- 0.34574 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35523 0.38610 Eigenvalues --- 0.39721 0.43911 0.45007 0.46589 0.46959 Eigenvalues --- 0.66068 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45401 0.42057 0.29829 0.29455 0.27973 D60 D62 D61 D4 D6 1 -0.21958 -0.21482 -0.20569 0.11883 0.11348 RFO step: Lambda0=6.858005062D-08 Lambda=-1.55741745D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252773 RMS(Int)= 0.00011725 Iteration 2 RMS(Cart)= 0.00013110 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84565 -0.00004 0.00000 0.00006 0.00006 2.84571 R2 2.06864 -0.00001 0.00000 -0.00045 -0.00045 2.06819 R3 2.06770 -0.00001 0.00000 0.00042 0.00042 2.06812 R4 2.06640 0.00002 0.00000 0.00007 0.00007 2.06648 R5 2.62851 -0.00006 0.00000 -0.00006 -0.00006 2.62845 R6 2.70214 0.00006 0.00000 -0.00023 -0.00023 2.70191 R7 2.63291 -0.00002 0.00000 -0.00018 -0.00018 2.63273 R8 2.05511 0.00001 0.00000 0.00001 0.00001 2.05513 R9 2.63452 0.00002 0.00000 0.00013 0.00013 2.63465 R10 2.04925 -0.00001 0.00000 -0.00006 -0.00006 2.04920 R11 2.62697 -0.00000 0.00000 -0.00012 -0.00012 2.62685 R12 2.05497 -0.00000 0.00000 0.00001 0.00001 2.05497 R13 2.70163 0.00007 0.00000 0.00066 0.00066 2.70229 R14 2.84378 0.00004 0.00000 0.00009 0.00009 2.84387 R15 2.46130 0.00006 0.00000 0.00027 0.00027 2.46157 R16 4.17935 0.00002 0.00000 -0.00518 -0.00518 4.17417 R17 4.35692 -0.00004 0.00000 -0.01075 -0.01075 4.34617 R18 4.29350 0.00000 0.00000 0.00017 0.00017 4.29367 R19 2.06979 -0.00003 0.00000 -0.00013 -0.00013 2.06966 R20 2.06617 0.00000 0.00000 -0.00009 -0.00009 2.06608 R21 2.06597 0.00001 0.00000 0.00008 0.00008 2.06605 R22 2.81731 0.00010 0.00000 0.00020 0.00019 2.81751 R23 2.81868 0.00003 0.00000 0.00021 0.00021 2.81889 R24 2.02051 -0.00005 0.00000 -0.00018 -0.00016 2.02034 R25 5.06257 -0.00001 0.00000 0.00303 0.00303 5.06561 R26 2.06624 -0.00000 0.00000 0.00010 0.00010 2.06634 R27 2.05650 0.00001 0.00000 0.00002 0.00002 2.05652 R28 2.06180 -0.00000 0.00000 -0.00004 -0.00004 2.06176 R29 2.06118 0.00000 0.00000 0.00005 0.00005 2.06123 R30 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R31 2.06751 -0.00001 0.00000 0.00002 0.00002 2.06754 R32 5.07383 -0.00002 0.00000 -0.00098 -0.00098 5.07285 A1 1.93836 -0.00001 0.00000 -0.00082 -0.00082 1.93754 A2 1.95214 0.00000 0.00000 0.00036 0.00036 1.95250 A3 1.93681 0.00000 0.00000 0.00009 0.00009 1.93690 A4 1.84838 -0.00001 0.00000 0.00028 0.00029 1.84866 A5 1.89639 0.00001 0.00000 0.00095 0.00095 1.89735 A6 1.88851 -0.00000 0.00000 -0.00084 -0.00084 1.88767 A7 2.11498 -0.00002 0.00000 0.00001 0.00001 2.11499 A8 2.06998 -0.00002 0.00000 -0.00014 -0.00014 2.06984 A9 2.09784 0.00004 0.00000 0.00016 0.00015 2.09799 A10 2.12132 -0.00002 0.00000 -0.00010 -0.00010 2.12123 A11 2.07587 0.00001 0.00000 -0.00013 -0.00013 2.07574 A12 2.08599 0.00001 0.00000 0.00022 0.00022 2.08621 A13 2.07267 0.00002 0.00000 0.00019 0.00019 2.07287 A14 2.10546 -0.00002 0.00000 -0.00005 -0.00005 2.10541 A15 2.10504 -0.00001 0.00000 -0.00014 -0.00014 2.10490 A16 2.12441 0.00002 0.00000 -0.00006 -0.00006 2.12435 A17 2.08465 -0.00001 0.00000 -0.00001 -0.00001 2.08464 A18 2.07411 -0.00001 0.00000 0.00007 0.00007 2.07418 A19 2.09525 -0.00003 0.00000 -0.00012 -0.00012 2.09512 A20 2.11448 -0.00004 0.00000 -0.00050 -0.00050 2.11399 A21 2.07337 0.00007 0.00000 0.00062 0.00062 2.07399 A22 2.05485 -0.00002 0.00000 -0.00006 -0.00006 2.05479 A23 2.10046 -0.00008 0.00000 -0.00131 -0.00131 2.09915 A24 2.12762 0.00011 0.00000 0.00138 0.00138 2.12900 A25 2.15630 -0.00007 0.00000 -0.00110 -0.00110 2.15520 A26 2.49143 0.00004 0.00000 0.01385 0.01388 2.50531 A27 2.10534 -0.00008 0.00000 -0.00819 -0.00819 2.09715 A28 0.96709 0.00003 0.00000 0.00223 0.00223 0.96933 A29 1.32187 0.00001 0.00000 0.00166 0.00166 1.32353 A30 1.95686 -0.00002 0.00000 -0.00050 -0.00050 1.95636 A31 1.93271 0.00001 0.00000 0.00013 0.00013 1.93284 A32 1.93782 0.00002 0.00000 0.00017 0.00017 1.93799 A33 1.85474 0.00001 0.00000 0.00048 0.00048 1.85522 A34 1.87731 -0.00001 0.00000 -0.00032 -0.00032 1.87699 A35 1.90128 -0.00001 0.00000 0.00005 0.00005 1.90133 A36 1.59801 -0.00005 0.00000 -0.00173 -0.00174 1.59627 A37 1.70450 0.00004 0.00000 0.00310 0.00310 1.70760 A38 2.75664 0.00000 0.00000 0.00033 0.00032 2.75696 A39 2.10007 0.00005 0.00000 0.00127 0.00126 2.10134 A40 2.08486 -0.00003 0.00000 -0.00032 -0.00032 2.08455 A41 1.68099 0.00003 0.00000 -0.00026 -0.00025 1.68074 A42 2.09794 -0.00002 0.00000 -0.00084 -0.00085 2.09709 A43 1.67660 -0.00004 0.00000 -0.00208 -0.00208 1.67452 A44 1.88233 0.00002 0.00000 0.00041 0.00041 1.88275 A45 1.94279 -0.00001 0.00000 -0.00027 -0.00027 1.94252 A46 1.93088 -0.00001 0.00000 -0.00013 -0.00012 1.93075 A47 1.90025 -0.00001 0.00000 -0.00009 -0.00009 1.90016 A48 1.90970 0.00000 0.00000 0.00016 0.00016 1.90986 A49 1.89748 0.00000 0.00000 -0.00008 -0.00008 1.89740 A50 1.72655 -0.00000 0.00000 0.00091 0.00091 1.72746 A51 1.92389 -0.00000 0.00000 0.00041 0.00041 1.92430 A52 1.94854 -0.00000 0.00000 -0.00052 -0.00052 1.94803 A53 1.90855 0.00001 0.00000 0.00013 0.00013 1.90867 A54 1.89420 0.00000 0.00000 0.00001 0.00001 1.89421 A55 1.89295 -0.00000 0.00000 -0.00000 -0.00000 1.89294 A56 1.89466 -0.00000 0.00000 -0.00002 -0.00002 1.89464 A57 2.63697 0.00002 0.00000 -0.00086 -0.00087 2.63611 D1 2.12317 0.00003 0.00000 0.02851 0.02851 2.15168 D2 -0.98868 0.00003 0.00000 0.02783 0.02783 -0.96086 D3 -2.09906 0.00002 0.00000 0.02857 0.02857 -2.07049 D4 1.07228 0.00002 0.00000 0.02788 0.02788 1.10015 D5 0.01174 0.00002 0.00000 0.02780 0.02780 0.03954 D6 -3.10011 0.00001 0.00000 0.02711 0.02711 -3.07299 D7 -3.11836 -0.00000 0.00000 0.00034 0.00034 -3.11802 D8 0.02352 -0.00001 0.00000 -0.00109 -0.00109 0.02243 D9 -0.00698 0.00000 0.00000 0.00103 0.00103 -0.00595 D10 3.13490 -0.00000 0.00000 -0.00040 -0.00040 3.13450 D11 3.11426 -0.00000 0.00000 -0.00058 -0.00058 3.11368 D12 -0.00391 0.00000 0.00000 -0.00103 -0.00103 -0.00493 D13 0.00211 -0.00001 0.00000 -0.00126 -0.00126 0.00085 D14 -3.11606 -0.00000 0.00000 -0.00171 -0.00171 -3.11776 D15 0.00807 -0.00000 0.00000 -0.00054 -0.00054 0.00754 D16 -3.13775 -0.00000 0.00000 -0.00113 -0.00113 -3.13888 D17 -3.13381 0.00000 0.00000 0.00090 0.00090 -3.13291 D18 0.00355 -0.00000 0.00000 0.00030 0.00030 0.00386 D19 -0.00442 0.00000 0.00000 0.00032 0.00032 -0.00410 D20 3.13150 -0.00001 0.00000 -0.00055 -0.00055 3.13095 D21 3.14141 0.00001 0.00000 0.00091 0.00091 -3.14086 D22 -0.00586 -0.00000 0.00000 0.00004 0.00004 -0.00582 D23 -0.00027 -0.00001 0.00000 -0.00060 -0.00060 -0.00087 D24 3.12736 -0.00001 0.00000 -0.00043 -0.00043 3.12693 D25 -3.13622 0.00000 0.00000 0.00027 0.00027 -3.13595 D26 -0.00859 -0.00000 0.00000 0.00043 0.00044 -0.00816 D27 0.00143 0.00001 0.00000 0.00105 0.00105 0.00248 D28 3.11921 0.00000 0.00000 0.00146 0.00146 3.12067 D29 -3.12652 0.00001 0.00000 0.00089 0.00089 -3.12563 D30 -0.00874 0.00001 0.00000 0.00131 0.00131 -0.00743 D31 1.89814 0.00000 0.00000 -0.00785 -0.00785 1.89030 D32 -2.31675 0.00001 0.00000 -0.00747 -0.00747 -2.32423 D33 -0.20228 0.00002 0.00000 -0.00721 -0.00721 -0.20949 D34 -1.25725 -0.00000 0.00000 -0.00768 -0.00768 -1.26493 D35 0.81104 0.00001 0.00000 -0.00731 -0.00731 0.80373 D36 2.92551 0.00001 0.00000 -0.00704 -0.00704 2.91846 D37 -1.88667 0.00001 0.00000 -0.00282 -0.00283 -1.88950 D38 -0.57203 -0.00000 0.00000 0.00437 0.00435 -0.56768 D39 -2.45333 0.00006 0.00000 -0.00047 -0.00044 -2.45377 D40 1.27935 0.00001 0.00000 -0.00326 -0.00328 1.27607 D41 2.59399 -0.00000 0.00000 0.00392 0.00390 2.59790 D42 0.71269 0.00006 0.00000 -0.00092 -0.00089 0.71181 D43 2.57273 0.00008 0.00000 0.01630 0.01630 2.58903 D44 0.46290 0.00003 0.00000 0.01497 0.01497 0.47788 D45 -1.77123 0.00003 0.00000 0.01129 0.01129 -1.75994 D46 0.22248 -0.00000 0.00000 -0.00178 -0.00179 0.22070 D47 -1.88735 -0.00006 0.00000 -0.00312 -0.00312 -1.89046 D48 2.16170 -0.00005 0.00000 -0.00679 -0.00680 2.15490 D49 -2.08371 0.00010 0.00000 0.00764 0.00760 -2.07611 D50 -0.30934 -0.00001 0.00000 0.00245 0.00246 -0.30689 D51 0.05055 -0.00001 0.00000 0.00309 0.00310 0.05365 D52 1.94317 0.00002 0.00000 0.01615 0.01614 1.95931 D53 -0.56153 -0.00002 0.00000 0.00122 0.00122 -0.56031 D54 -0.41414 -0.00000 0.00000 0.00384 0.00384 -0.41030 D55 1.66930 -0.00000 0.00000 0.00383 0.00383 1.67313 D56 -2.50213 -0.00001 0.00000 0.00347 0.00346 -2.49866 D57 1.32791 0.00003 0.00000 0.00658 0.00658 1.33449 D58 -2.87183 0.00002 0.00000 0.00657 0.00657 -2.86526 D59 -0.76008 0.00002 0.00000 0.00621 0.00621 -0.75387 D60 -1.78710 0.00003 0.00000 0.00193 0.00194 -1.78517 D61 0.29633 0.00002 0.00000 0.00193 0.00193 0.29826 D62 2.40809 0.00002 0.00000 0.00156 0.00156 2.40965 D63 3.08765 0.00001 0.00000 0.00425 0.00425 3.09190 D64 -1.11210 0.00000 0.00000 0.00425 0.00425 -1.10785 D65 0.99966 -0.00000 0.00000 0.00388 0.00388 1.00354 D66 2.54840 -0.00003 0.00000 -0.02536 -0.02536 2.52304 D67 -1.62809 -0.00003 0.00000 -0.02542 -0.02542 -1.65350 D68 0.46888 -0.00003 0.00000 -0.02568 -0.02568 0.44320 D69 0.86689 -0.00001 0.00000 -0.02545 -0.02545 0.84144 D70 2.97359 -0.00001 0.00000 -0.02550 -0.02551 2.94808 D71 -1.21263 -0.00001 0.00000 -0.02577 -0.02577 -1.23840 D72 -2.30148 -0.00001 0.00000 -0.02076 -0.02076 -2.32224 D73 -0.19478 -0.00001 0.00000 -0.02082 -0.02082 -0.21560 D74 1.90219 -0.00001 0.00000 -0.02108 -0.02108 1.88110 D75 -0.89532 -0.00003 0.00000 -0.02415 -0.02415 -0.91946 D76 1.21138 -0.00003 0.00000 -0.02420 -0.02420 1.18718 D77 -2.97484 -0.00003 0.00000 -0.02447 -0.02447 -2.99930 D78 3.08441 -0.00001 0.00000 -0.00181 -0.00181 3.08260 D79 0.40127 0.00001 0.00000 -0.00310 -0.00311 0.39816 D80 -1.70897 0.00001 0.00000 -0.00297 -0.00298 -1.71195 D81 2.50262 0.00001 0.00000 -0.00292 -0.00292 2.49970 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.060138 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-7.862084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148167 -0.021788 -0.009099 2 6 0 0.099473 -0.015996 1.495988 3 6 0 1.261735 -0.108416 2.254443 4 6 0 1.223282 -0.131664 3.646897 5 6 0 -0.014725 -0.069287 4.285044 6 6 0 -1.202556 0.019797 3.568518 7 6 0 -1.175772 0.050665 2.139113 8 8 0 -2.266641 0.110481 1.429736 9 6 0 -2.532789 0.067524 4.270633 10 1 0 -2.992877 1.059822 4.214338 11 1 0 -3.240284 -0.625409 3.807328 12 1 0 -2.427570 -0.187407 5.328581 13 1 0 -0.058139 -0.096717 5.371276 14 1 0 2.138811 -0.201550 4.223803 15 1 0 2.220196 -0.164633 1.743654 16 1 0 -0.466089 -0.829794 -0.418511 17 1 0 -0.252101 0.904160 -0.433499 18 1 0 1.174047 -0.145144 -0.367105 19 6 0 -3.507893 1.929158 1.254115 20 6 0 -3.914372 1.563911 -0.133089 21 1 0 -3.149871 0.897858 -0.542434 22 1 0 -4.872213 1.047389 -0.141267 23 1 0 -3.991795 2.454871 -0.758036 24 6 0 -2.430022 2.934182 1.484908 25 1 0 -2.604632 3.821834 0.875538 26 1 0 -2.380270 3.235965 2.529337 27 1 0 -1.465389 2.503186 1.200715 28 1 0 -3.981665 1.449599 2.083921 29 35 0 -5.550514 3.598793 1.729145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505885 0.000000 3 C 2.524116 1.390916 0.000000 4 C 3.812381 2.429554 1.393179 0.000000 5 C 4.297494 2.791902 2.398796 1.394197 0.000000 6 C 3.824332 2.447844 2.795704 2.431825 1.390067 7 C 2.524456 1.429792 2.445414 2.839387 2.442834 8 O 2.814079 2.370419 3.630082 4.141739 3.640910 9 C 5.050902 3.825498 4.300510 3.812715 2.521819 10 H 5.373402 4.255519 4.827804 4.417876 3.185792 11 H 5.139170 4.107025 4.790293 4.493656 3.307826 12 H 5.928969 4.593920 4.802868 4.019937 2.631491 13 H 5.384849 3.879331 3.384797 2.148661 1.087445 14 H 4.681072 3.410909 2.157850 1.084388 2.158463 15 H 2.717692 2.140303 1.087526 2.148781 3.385650 16 H 1.094442 2.155791 3.263502 4.457455 4.785972 17 H 1.094399 2.166382 3.246851 4.460865 4.823753 18 H 1.093534 2.154647 2.623272 4.014327 4.802231 19 C 4.332283 4.105511 5.282208 5.688270 5.038108 20 C 4.362802 4.610960 5.940461 6.599906 6.115103 21 H 3.465148 3.943163 5.319528 6.142873 5.836871 22 H 5.134668 5.341260 6.685853 7.272923 6.665912 23 H 4.882011 5.284344 6.576097 7.300043 6.900805 24 C 4.197246 3.886131 4.845478 5.236434 4.763953 25 H 4.809773 4.735619 5.683048 6.161453 5.785600 26 H 4.842479 4.218079 4.952237 5.057219 4.427528 27 H 3.231518 2.980312 3.920206 4.489454 4.270261 28 H 4.858109 4.375994 5.472635 5.659926 4.784199 29 Br 6.971733 6.711439 7.773420 7.967333 7.115643 6 7 8 9 10 6 C 0.000000 7 C 1.429988 0.000000 8 O 2.390583 1.302609 0.000000 9 C 1.504914 2.526887 2.853660 0.000000 10 H 2.168867 2.937146 3.030292 1.095219 0.000000 11 H 2.150735 2.739019 2.672537 1.093325 1.751249 12 H 2.154395 3.434586 3.913518 1.093304 1.765415 13 H 2.138504 3.423112 4.522847 2.713352 3.359877 14 H 3.412202 3.923774 5.226106 4.679577 5.284446 15 H 3.883217 3.425688 4.506211 5.387986 5.897431 16 H 4.142534 2.796480 2.746293 5.202355 5.605229 17 H 4.207327 2.863557 2.856562 5.294370 5.398006 18 H 4.600497 3.441093 3.890029 5.940916 6.309106 19 C 3.783742 3.122619 2.208876 3.676397 3.127924 20 C 4.841501 3.866879 2.696275 4.851878 4.472514 21 H 4.632813 3.435914 2.299895 4.922994 4.762117 22 H 5.318349 4.456150 3.183528 5.088999 4.743770 23 H 5.694604 4.701454 3.641246 5.754619 5.260086 24 C 3.787050 3.211822 2.828962 3.998569 3.358544 25 H 4.865536 4.226107 3.767694 5.062280 4.350520 26 H 3.579196 3.427715 3.315220 3.618618 2.819595 27 H 3.441336 2.641842 2.533672 4.061550 3.674022 28 H 3.460030 3.135777 2.272114 2.964976 2.380820 29 Br 5.924292 5.647623 4.800185 5.294873 4.377677 11 12 13 14 15 11 H 0.000000 12 H 1.779484 0.000000 13 H 3.584898 2.371550 0.000000 14 H 5.411818 4.698145 2.480781 0.000000 15 H 5.855588 5.869749 4.284281 2.481759 0.000000 16 H 5.059214 6.106483 5.850252 5.360157 3.511912 17 H 5.408644 6.255058 5.893622 5.350655 3.463317 18 H 6.094495 6.739012 5.869382 4.691523 2.355867 19 C 3.621647 4.716802 5.740730 6.726383 6.118383 20 C 4.557895 5.925161 6.922879 7.664228 6.644016 21 H 4.609658 6.014012 6.746847 7.203879 5.932344 22 H 4.588338 6.117208 7.407591 8.352733 7.438023 23 H 5.558367 6.817283 7.717040 8.334244 7.190903 24 C 4.326760 4.951581 5.469555 6.181310 5.594116 25 H 5.364459 5.994577 6.484699 7.063905 6.318585 26 H 4.157295 4.422384 4.957386 5.925354 5.774570 27 H 4.442161 5.020394 5.112086 5.426317 4.582093 28 H 2.797398 3.952571 5.347134 6.690711 6.417523 29 Br 5.244033 6.086380 7.555665 8.932616 8.634090 16 17 18 19 20 16 H 0.000000 17 H 1.747173 0.000000 18 H 1.778043 1.771820 0.000000 19 C 4.434192 3.807735 5.371373 0.000000 20 C 4.207368 3.733330 5.372862 1.490961 0.000000 21 H 3.194186 2.899824 4.451389 2.102224 1.093458 22 H 4.797353 4.631560 6.166879 2.141490 1.088265 23 H 4.830621 4.061446 5.796450 2.135249 1.091038 24 C 4.652693 3.541837 5.089353 1.491692 2.588214 25 H 5.280679 3.969988 5.617784 2.131062 2.798387 26 H 5.374411 4.329528 5.696881 2.146036 3.498249 27 H 3.837870 2.588360 4.054422 2.122306 2.942582 28 H 4.880274 4.532610 5.927234 1.069119 2.220975 29 Br 7.076452 6.325445 7.976907 2.680603 3.207120 21 22 23 24 25 21 H 0.000000 22 H 1.774755 0.000000 23 H 1.783146 1.771030 0.000000 24 C 2.962248 3.488371 2.774828 0.000000 25 H 3.295083 3.724697 2.541923 1.090755 0.000000 26 H 3.936345 4.258142 3.743520 1.088292 1.768793 27 H 2.907427 3.940395 3.197150 1.094093 1.772695 28 H 2.809634 2.430291 3.014531 2.229440 2.997317 29 Br 4.268279 3.235460 3.150274 3.199817 3.075160 26 27 28 29 26 H 0.000000 27 H 1.771781 0.000000 28 H 2.440075 2.867358 0.000000 29 Br 3.289740 4.262374 2.684434 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635334 2.457249 0.055664 2 6 0 -2.842037 0.970572 -0.065811 3 6 0 -3.985375 0.448816 -0.661793 4 6 0 -4.197191 -0.925123 -0.753294 5 6 0 -3.238865 -1.788448 -0.224080 6 6 0 -2.082954 -1.312705 0.384052 7 6 0 -1.851252 0.095215 0.478615 8 8 0 -0.792755 0.582688 1.060633 9 6 0 -1.066145 -2.256321 0.967537 10 1 0 -0.150192 -2.296664 0.368448 11 1 0 -0.764934 -1.931298 1.967032 12 1 0 -1.464201 -3.272677 1.029862 13 1 0 -3.397819 -2.862727 -0.280599 14 1 0 -5.092861 -1.315979 -1.223298 15 1 0 -4.728702 1.133691 -1.063198 16 1 0 -2.481453 2.748077 1.099475 17 1 0 -1.742987 2.790164 -0.483405 18 1 0 -3.495651 3.005558 -0.338073 19 6 0 1.229686 0.503835 0.175957 20 6 0 1.606523 1.790662 0.827904 21 1 0 0.686387 2.343663 1.035728 22 1 0 2.133655 1.619761 1.764518 23 1 0 2.244765 2.382362 0.169952 24 6 0 0.823089 0.475350 -1.258969 25 1 0 1.537978 1.033222 -1.865152 26 1 0 0.767045 -0.542665 -1.639606 27 1 0 -0.160682 0.941902 -1.366494 28 1 0 1.233579 -0.397428 0.751046 29 35 0 3.733064 -0.365574 -0.227600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1259126 0.2326231 0.2087667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.3764809724 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000593 -0.000041 -0.000226 Ang= -0.07 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) = -3078.38637542 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000011765 0.000018539 0.000027680 2 6 0.000139305 -0.000002942 -0.000003402 3 6 0.000007802 -0.000089034 -0.000046352 4 6 -0.000017093 0.000053700 0.000048988 5 6 0.000087452 -0.000053349 -0.000075266 6 6 -0.000103797 -0.000070691 -0.000206694 7 6 0.000001202 0.000179398 0.000232445 8 8 -0.000075462 -0.000181947 -0.000016544 9 6 -0.000015135 0.000019662 -0.000013583 10 1 -0.000051861 0.000025882 0.000003072 11 1 0.000009621 -0.000014280 0.000004184 12 1 0.000006171 0.000019081 -0.000021591 13 1 -0.000006766 0.000004559 -0.000015917 14 1 0.000015275 0.000012077 0.000003345 15 1 0.000011221 -0.000000064 0.000018366 16 1 -0.000008890 0.000011646 0.000004158 17 1 -0.000017481 -0.000020856 -0.000022987 18 1 0.000003681 0.000029445 0.000012373 19 6 0.000067991 0.000000400 0.000081601 20 6 0.000002435 -0.000000185 -0.000062309 21 1 -0.000056703 -0.000013691 0.000049669 22 1 -0.000005972 0.000008700 0.000005657 23 1 -0.000009324 -0.000000884 -0.000006807 24 6 0.000015258 -0.000006924 0.000028515 25 1 -0.000007269 0.000006844 0.000003872 26 1 -0.000015029 0.000003125 -0.000006821 27 1 -0.000007746 0.000004482 0.000008822 28 1 0.000034876 0.000014770 -0.000014265 29 35 -0.000015528 0.000042535 -0.000020207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232445 RMS 0.000055961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269177 RMS 0.000037274 Search for a saddle point. Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00898 0.00101 0.00124 0.00307 0.00795 Eigenvalues --- 0.01048 0.01372 0.01457 0.01584 0.01748 Eigenvalues --- 0.02102 0.02115 0.02163 0.02177 0.02184 Eigenvalues --- 0.02189 0.02301 0.02538 0.02816 0.03791 Eigenvalues --- 0.04315 0.04814 0.05016 0.05311 0.06407 Eigenvalues --- 0.06926 0.07063 0.07097 0.07113 0.07134 Eigenvalues --- 0.08053 0.09254 0.10918 0.11276 0.12253 Eigenvalues --- 0.15979 0.15980 0.15987 0.15989 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16047 0.17186 0.22074 0.23469 Eigenvalues --- 0.24821 0.24954 0.24990 0.25723 0.29956 Eigenvalues --- 0.31043 0.31662 0.31835 0.32114 0.33974 Eigenvalues --- 0.34091 0.34266 0.34286 0.34319 0.34413 Eigenvalues --- 0.34574 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35523 0.38608 Eigenvalues --- 0.39724 0.43912 0.45007 0.46587 0.46958 Eigenvalues --- 0.66069 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45407 0.42054 0.30046 0.29668 0.28182 D60 D62 D61 D4 D6 1 -0.22034 -0.21532 -0.20644 0.11482 0.10962 RFO step: Lambda0=4.117504647D-08 Lambda=-1.99786250D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255180 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84571 -0.00002 0.00000 -0.00007 -0.00007 2.84564 R2 2.06819 -0.00001 0.00000 -0.00002 -0.00002 2.06818 R3 2.06812 -0.00000 0.00000 -0.00001 -0.00001 2.06811 R4 2.06648 -0.00000 0.00000 -0.00001 -0.00001 2.06647 R5 2.62845 0.00000 0.00000 0.00004 0.00004 2.62849 R6 2.70191 0.00014 0.00000 0.00026 0.00026 2.70218 R7 2.63273 -0.00000 0.00000 -0.00002 -0.00002 2.63271 R8 2.05513 0.00000 0.00000 -0.00000 -0.00000 2.05512 R9 2.63465 -0.00002 0.00000 -0.00005 -0.00005 2.63460 R10 2.04920 0.00001 0.00000 0.00004 0.00004 2.04923 R11 2.62685 0.00005 0.00000 0.00011 0.00011 2.62695 R12 2.05497 -0.00002 0.00000 -0.00005 -0.00005 2.05492 R13 2.70229 -0.00027 0.00000 -0.00068 -0.00068 2.70160 R14 2.84387 0.00003 0.00000 0.00008 0.00008 2.84395 R15 2.46157 0.00003 0.00000 0.00013 0.00013 2.46170 R16 4.17417 -0.00000 0.00000 -0.00080 -0.00080 4.17337 R17 4.34617 -0.00002 0.00000 -0.00089 -0.00089 4.34528 R18 4.29367 0.00001 0.00000 0.00103 0.00103 4.29470 R19 2.06966 0.00005 0.00000 0.00005 0.00005 2.06972 R20 2.06608 0.00000 0.00000 0.00007 0.00007 2.06615 R21 2.06605 -0.00002 0.00000 -0.00008 -0.00008 2.06596 R22 2.81751 0.00006 0.00000 0.00009 0.00009 2.81760 R23 2.81889 -0.00000 0.00000 -0.00004 -0.00004 2.81885 R24 2.02034 -0.00003 0.00000 -0.00007 -0.00007 2.02027 R25 5.06561 0.00001 0.00000 0.00236 0.00236 5.06796 R26 2.06634 -0.00001 0.00000 0.00000 0.00000 2.06634 R27 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 R28 2.06176 0.00000 0.00000 0.00002 0.00002 2.06178 R29 2.06123 0.00000 0.00000 0.00002 0.00002 2.06124 R30 2.05657 -0.00001 0.00000 -0.00003 -0.00003 2.05655 R31 2.06754 -0.00001 0.00000 -0.00002 -0.00002 2.06752 R32 5.07285 0.00003 0.00000 0.00052 0.00052 5.07337 A1 1.93754 -0.00001 0.00000 -0.00001 -0.00001 1.93753 A2 1.95250 0.00003 0.00000 0.00013 0.00013 1.95264 A3 1.93690 -0.00002 0.00000 -0.00008 -0.00008 1.93682 A4 1.84866 -0.00002 0.00000 -0.00020 -0.00020 1.84846 A5 1.89735 0.00002 0.00000 0.00015 0.00015 1.89749 A6 1.88767 -0.00001 0.00000 0.00001 0.00001 1.88768 A7 2.11499 0.00000 0.00000 0.00001 0.00001 2.11500 A8 2.06984 -0.00001 0.00000 -0.00004 -0.00004 2.06980 A9 2.09799 0.00000 0.00000 0.00005 0.00005 2.09804 A10 2.12123 -0.00004 0.00000 -0.00017 -0.00017 2.12106 A11 2.07574 0.00004 0.00000 0.00021 0.00021 2.07596 A12 2.08621 0.00000 0.00000 -0.00004 -0.00004 2.08617 A13 2.07287 -0.00002 0.00000 -0.00009 -0.00009 2.07277 A14 2.10541 0.00001 0.00000 0.00003 0.00003 2.10543 A15 2.10490 0.00002 0.00000 0.00006 0.00006 2.10497 A16 2.12435 0.00006 0.00000 0.00025 0.00025 2.12460 A17 2.08464 -0.00002 0.00000 -0.00007 -0.00007 2.08457 A18 2.07418 -0.00004 0.00000 -0.00018 -0.00018 2.07400 A19 2.09512 -0.00003 0.00000 -0.00017 -0.00017 2.09495 A20 2.11399 0.00007 0.00000 0.00021 0.00021 2.11420 A21 2.07399 -0.00005 0.00000 -0.00004 -0.00004 2.07396 A22 2.05479 0.00003 0.00000 0.00013 0.00013 2.05492 A23 2.09915 0.00017 0.00000 0.00049 0.00049 2.09964 A24 2.12900 -0.00019 0.00000 -0.00062 -0.00062 2.12838 A25 2.15520 -0.00005 0.00000 -0.00112 -0.00112 2.15408 A26 2.50531 0.00002 0.00000 0.00251 0.00251 2.50782 A27 2.09715 -0.00006 0.00000 -0.00204 -0.00204 2.09511 A28 0.96933 0.00001 0.00000 0.00023 0.00023 0.96956 A29 1.32353 0.00000 0.00000 -0.00012 -0.00012 1.32341 A30 1.95636 0.00006 0.00000 0.00045 0.00045 1.95681 A31 1.93284 -0.00002 0.00000 0.00002 0.00002 1.93286 A32 1.93799 -0.00002 0.00000 -0.00021 -0.00021 1.93778 A33 1.85522 -0.00001 0.00000 -0.00006 -0.00006 1.85516 A34 1.87699 -0.00001 0.00000 -0.00000 -0.00000 1.87699 A35 1.90133 0.00001 0.00000 -0.00020 -0.00020 1.90113 A36 1.59627 -0.00001 0.00000 0.00013 0.00013 1.59641 A37 1.70760 0.00000 0.00000 0.00005 0.00005 1.70766 A38 2.75696 0.00002 0.00000 0.00011 0.00011 2.75707 A39 2.10134 0.00004 0.00000 0.00029 0.00029 2.10163 A40 2.08455 -0.00001 0.00000 -0.00027 -0.00027 2.08428 A41 1.68074 -0.00001 0.00000 -0.00013 -0.00013 1.68061 A42 2.09709 -0.00003 0.00000 0.00000 0.00000 2.09710 A43 1.67452 -0.00002 0.00000 -0.00024 -0.00024 1.67429 A44 1.88275 -0.00001 0.00000 -0.00000 -0.00000 1.88275 A45 1.94252 -0.00001 0.00000 -0.00011 -0.00011 1.94241 A46 1.93075 0.00001 0.00000 0.00014 0.00014 1.93089 A47 1.90016 0.00001 0.00000 -0.00002 -0.00002 1.90014 A48 1.90986 0.00000 0.00000 0.00003 0.00003 1.90989 A49 1.89740 -0.00001 0.00000 -0.00004 -0.00004 1.89736 A50 1.72746 0.00001 0.00000 0.00029 0.00029 1.72775 A51 1.92430 -0.00000 0.00000 -0.00004 -0.00004 1.92426 A52 1.94803 -0.00001 0.00000 -0.00007 -0.00007 1.94795 A53 1.90867 0.00001 0.00000 0.00006 0.00006 1.90873 A54 1.89421 0.00000 0.00000 -0.00003 -0.00003 1.89418 A55 1.89294 0.00000 0.00000 0.00003 0.00003 1.89297 A56 1.89464 0.00000 0.00000 0.00006 0.00006 1.89470 A57 2.63611 -0.00001 0.00000 0.00012 0.00012 2.63623 D1 2.15168 -0.00000 0.00000 -0.00089 -0.00089 2.15079 D2 -0.96086 -0.00001 0.00000 -0.00161 -0.00161 -0.96247 D3 -2.07049 -0.00001 0.00000 -0.00106 -0.00106 -2.07155 D4 1.10015 -0.00002 0.00000 -0.00178 -0.00178 1.09837 D5 0.03954 -0.00001 0.00000 -0.00102 -0.00102 0.03853 D6 -3.07299 -0.00002 0.00000 -0.00174 -0.00174 -3.07473 D7 -3.11802 -0.00003 0.00000 -0.00156 -0.00156 -3.11958 D8 0.02243 -0.00000 0.00000 -0.00042 -0.00042 0.02201 D9 -0.00595 -0.00002 0.00000 -0.00083 -0.00083 -0.00678 D10 3.13450 0.00000 0.00000 0.00031 0.00031 3.13482 D11 3.11368 0.00001 0.00000 0.00083 0.00083 3.11451 D12 -0.00493 0.00002 0.00000 0.00109 0.00109 -0.00385 D13 0.00085 0.00000 0.00000 0.00011 0.00011 0.00096 D14 -3.11776 0.00001 0.00000 0.00037 0.00037 -3.11739 D15 0.00754 0.00003 0.00000 0.00110 0.00110 0.00863 D16 -3.13888 0.00002 0.00000 0.00093 0.00093 -3.13796 D17 -3.13291 0.00000 0.00000 -0.00005 -0.00005 -3.13296 D18 0.00386 -0.00000 0.00000 -0.00022 -0.00022 0.00364 D19 -0.00410 -0.00002 0.00000 -0.00067 -0.00067 -0.00476 D20 3.13095 -0.00000 0.00000 -0.00010 -0.00010 3.13085 D21 -3.14086 -0.00001 0.00000 -0.00049 -0.00049 -3.14136 D22 -0.00582 0.00000 0.00000 0.00007 0.00007 -0.00575 D23 -0.00087 0.00000 0.00000 -0.00003 -0.00003 -0.00090 D24 3.12693 0.00001 0.00000 0.00044 0.00044 3.12736 D25 -3.13595 -0.00001 0.00000 -0.00059 -0.00059 -3.13654 D26 -0.00816 0.00000 0.00000 -0.00012 -0.00012 -0.00828 D27 0.00248 0.00001 0.00000 0.00031 0.00031 0.00278 D28 3.12067 0.00001 0.00000 0.00006 0.00006 3.12073 D29 -3.12563 -0.00001 0.00000 -0.00015 -0.00015 -3.12578 D30 -0.00743 -0.00001 0.00000 -0.00040 -0.00040 -0.00783 D31 1.89030 0.00001 0.00000 0.00340 0.00340 1.89369 D32 -2.32423 0.00002 0.00000 0.00362 0.00362 -2.32060 D33 -0.20949 0.00000 0.00000 0.00324 0.00324 -0.20625 D34 -1.26493 0.00002 0.00000 0.00386 0.00386 -1.26108 D35 0.80373 0.00003 0.00000 0.00408 0.00408 0.80781 D36 2.91846 0.00001 0.00000 0.00370 0.00370 2.92217 D37 -1.88950 0.00002 0.00000 -0.00169 -0.00169 -1.89119 D38 -0.56768 -0.00002 0.00000 -0.00183 -0.00183 -0.56950 D39 -2.45377 0.00005 0.00000 -0.00093 -0.00093 -2.45469 D40 1.27607 0.00002 0.00000 -0.00143 -0.00143 1.27464 D41 2.59790 -0.00002 0.00000 -0.00157 -0.00157 2.59633 D42 0.71181 0.00005 0.00000 -0.00067 -0.00067 0.71114 D43 2.58903 0.00004 0.00000 0.00286 0.00286 2.59189 D44 0.47788 -0.00000 0.00000 0.00254 0.00253 0.48041 D45 -1.75994 0.00001 0.00000 0.00295 0.00295 -1.75700 D46 0.22070 -0.00000 0.00000 -0.00065 -0.00065 0.22005 D47 -1.89046 -0.00004 0.00000 -0.00097 -0.00097 -1.89143 D48 2.15490 -0.00003 0.00000 -0.00056 -0.00056 2.15434 D49 -2.07611 0.00008 0.00000 0.00363 0.00363 -2.07248 D50 -0.30689 -0.00000 0.00000 0.00089 0.00089 -0.30600 D51 0.05365 -0.00000 0.00000 0.00121 0.00121 0.05486 D52 1.95931 -0.00001 0.00000 0.00099 0.00099 1.96030 D53 -0.56031 -0.00001 0.00000 -0.00122 -0.00122 -0.56153 D54 -0.41030 0.00001 0.00000 0.00127 0.00127 -0.40902 D55 1.67313 0.00001 0.00000 0.00118 0.00118 1.67432 D56 -2.49866 0.00000 0.00000 0.00116 0.00116 -2.49750 D57 1.33449 0.00001 0.00000 0.00145 0.00145 1.33595 D58 -2.86526 0.00001 0.00000 0.00136 0.00136 -2.86390 D59 -0.75387 0.00001 0.00000 0.00134 0.00134 -0.75254 D60 -1.78517 0.00000 0.00000 0.00013 0.00013 -1.78504 D61 0.29826 0.00000 0.00000 0.00004 0.00004 0.29830 D62 2.40965 -0.00000 0.00000 0.00001 0.00001 2.40967 D63 3.09190 -0.00001 0.00000 0.00116 0.00116 3.09305 D64 -1.10785 -0.00001 0.00000 0.00106 0.00106 -1.10679 D65 1.00354 -0.00002 0.00000 0.00104 0.00104 1.00457 D66 2.52304 -0.00000 0.00000 -0.00045 -0.00045 2.52259 D67 -1.65350 -0.00001 0.00000 -0.00057 -0.00057 -1.65407 D68 0.44320 -0.00001 0.00000 -0.00050 -0.00050 0.44270 D69 0.84144 0.00000 0.00000 -0.00070 -0.00070 0.84074 D70 2.94808 -0.00001 0.00000 -0.00082 -0.00082 2.94727 D71 -1.23840 -0.00001 0.00000 -0.00075 -0.00075 -1.23915 D72 -2.32224 0.00001 0.00000 0.00063 0.00063 -2.32161 D73 -0.21560 -0.00000 0.00000 0.00051 0.00051 -0.21509 D74 1.88110 0.00000 0.00000 0.00058 0.00058 1.88168 D75 -0.91946 0.00001 0.00000 -0.00046 -0.00046 -0.91992 D76 1.18718 0.00000 0.00000 -0.00058 -0.00058 1.18660 D77 -2.99930 0.00001 0.00000 -0.00051 -0.00051 -2.99981 D78 3.08260 -0.00000 0.00000 0.00018 0.00018 3.08278 D79 0.39816 -0.00000 0.00000 -0.00121 -0.00121 0.39695 D80 -1.71195 0.00000 0.00000 -0.00107 -0.00107 -1.71302 D81 2.49970 0.00001 0.00000 -0.00102 -0.00102 2.49867 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012412 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-9.784147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150527 -0.021563 -0.009273 2 6 0 0.100637 -0.016560 1.495742 3 6 0 1.262324 -0.109131 2.255093 4 6 0 1.222649 -0.131242 3.647523 5 6 0 -0.015985 -0.068892 4.284396 6 6 0 -1.203336 0.019852 3.566925 7 6 0 -1.175236 0.050412 2.137900 8 8 0 -2.265949 0.109971 1.428137 9 6 0 -2.534262 0.068119 4.267779 10 1 0 -2.996187 1.059375 4.207769 11 1 0 -3.240299 -0.627732 3.806540 12 1 0 -2.429346 -0.182999 5.326624 13 1 0 -0.060376 -0.095538 5.370580 14 1 0 2.137690 -0.200395 4.225329 15 1 0 2.221285 -0.165293 1.745242 16 1 0 -0.462515 -0.830037 -0.419555 17 1 0 -0.250550 0.904031 -0.433673 18 1 0 1.176862 -0.143492 -0.366445 19 6 0 -3.506964 1.928574 1.255411 20 6 0 -3.916837 1.563576 -0.130912 21 1 0 -3.154147 0.896314 -0.541666 22 1 0 -4.875403 1.048374 -0.136873 23 1 0 -3.994405 2.454433 -0.756007 24 6 0 -2.428499 2.933387 1.484186 25 1 0 -2.604009 3.820972 0.874963 26 1 0 -2.377018 3.235351 2.528465 27 1 0 -1.464422 2.502186 1.198461 28 1 0 -3.979789 1.449680 2.086092 29 35 0 -5.548911 3.599662 1.735242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505850 0.000000 3 C 2.524107 1.390935 0.000000 4 C 3.812300 2.429450 1.393170 0.000000 5 C 4.297158 2.791583 2.398700 1.394169 0.000000 6 C 3.824114 2.447748 2.795892 2.432021 1.390124 7 C 2.524516 1.429932 2.445585 2.839333 2.442446 8 O 2.814748 2.370930 3.630505 4.141760 3.640405 9 C 5.050674 3.825448 4.300742 3.812983 2.522056 10 H 5.371563 4.254768 4.828381 4.419278 3.187548 11 H 5.140581 4.107941 4.790569 4.493295 3.307092 12 H 5.929048 4.593928 4.802935 4.019842 2.631268 13 H 5.384494 3.878986 3.384668 2.148570 1.087417 14 H 4.681095 3.410869 2.157875 1.084408 2.158494 15 H 2.717907 2.140449 1.087525 2.148746 3.385554 16 H 1.094432 2.155747 3.263206 4.457489 4.786009 17 H 1.094395 2.166440 3.247268 4.460748 4.823047 18 H 1.093528 2.154556 2.623156 4.014248 4.801956 19 C 4.333555 4.105617 5.281829 5.686324 5.035033 20 C 4.367025 4.613343 5.942615 6.600250 6.113636 21 H 3.470851 3.946896 5.323344 6.145040 5.836999 22 H 5.140139 5.344202 6.688274 7.273197 6.664072 23 H 4.885553 5.286355 6.578129 7.300304 6.899323 24 C 4.196847 3.885724 4.844934 5.234774 4.761836 25 H 4.809825 4.735730 5.683221 6.160390 5.783870 26 H 4.841083 4.216659 4.950262 5.054091 4.424454 27 H 3.230479 2.980247 3.920535 4.489232 4.269825 28 H 4.859488 4.375871 5.471581 5.657096 4.780203 29 Br 6.974253 6.712065 7.772922 7.964326 7.111241 6 7 8 9 10 6 C 0.000000 7 C 1.429627 0.000000 8 O 2.389912 1.302677 0.000000 9 C 1.504955 2.526588 2.852597 0.000000 10 H 2.169241 2.935682 3.026710 1.095247 0.000000 11 H 2.150814 2.740206 2.674017 1.093362 1.751259 12 H 2.154250 3.434419 3.912893 1.093261 1.765400 13 H 2.138421 3.422635 4.522128 2.713496 3.362282 14 H 3.412397 3.923740 5.226150 4.679854 5.286210 15 H 3.883405 3.425940 4.506839 5.388219 5.897955 16 H 4.142842 2.797094 2.747717 5.202875 5.603704 17 H 4.206466 2.862988 2.856344 5.293179 5.394965 18 H 4.600372 3.441179 3.890722 5.940813 6.307509 19 C 3.780611 3.121416 2.208455 3.671758 3.119747 20 C 4.839439 3.866982 2.696114 4.847308 4.463852 21 H 4.631886 3.436817 2.299424 4.919443 4.754858 22 H 5.316019 4.456654 3.184197 5.083582 4.733656 23 H 5.692538 4.701248 3.640680 5.750212 5.251829 24 C 3.785170 3.210850 2.828647 3.996166 3.354415 25 H 4.863852 4.225344 3.767203 5.059642 4.346012 26 H 3.577060 3.426464 3.315276 3.616808 2.817500 27 H 3.440896 2.641471 2.533355 4.060782 3.672049 28 H 3.456293 3.134669 2.272658 2.959395 2.370933 29 Br 5.920652 5.646977 4.801052 5.289013 4.368392 11 12 13 14 15 11 H 0.000000 12 H 1.779350 0.000000 13 H 3.583485 2.370992 0.000000 14 H 5.411171 4.697975 2.480743 0.000000 15 H 5.855912 5.869837 4.284148 2.481744 0.000000 16 H 5.061313 6.107835 5.850373 5.360267 3.511554 17 H 5.409650 6.253784 5.892763 5.350677 3.464259 18 H 6.095868 6.739239 5.869115 4.691569 2.355954 19 C 3.621336 4.711133 5.736778 6.724213 6.118583 20 C 4.556650 5.920122 6.920359 7.664576 6.647217 21 H 4.608365 6.010580 6.746098 7.206285 5.937358 22 H 4.586219 6.111405 7.404395 8.352946 7.441662 23 H 5.557450 6.812038 7.714532 8.334531 7.194026 24 C 4.328270 4.947342 5.466850 6.179364 5.593788 25 H 5.365630 5.989956 6.482260 7.062582 6.319111 26 H 4.159584 4.417867 4.953712 5.921679 5.772539 27 H 4.444345 5.018269 5.111369 5.425964 4.582451 28 H 2.796860 3.945954 5.342036 6.687498 6.416980 29 Br 5.243169 6.077683 7.549450 8.928874 8.634289 16 17 18 19 20 16 H 0.000000 17 H 1.747031 0.000000 18 H 1.778123 1.771815 0.000000 19 C 4.436678 3.808796 5.372346 0.000000 20 C 4.212486 3.737422 5.377298 1.491010 0.000000 21 H 3.200012 2.905615 4.457526 2.102267 1.093459 22 H 4.804365 4.636615 6.172776 2.141456 1.088264 23 H 4.834789 4.064984 5.800256 2.135399 1.091049 24 C 4.653244 3.541177 5.088285 1.491669 2.588450 25 H 5.281445 3.969868 5.617211 2.131018 2.798417 26 H 5.374339 4.327954 5.694484 2.145952 3.498308 27 H 3.837382 2.586784 4.052768 2.122322 2.943223 28 H 4.883297 4.533671 5.928253 1.069081 2.220821 29 Br 7.080735 6.327974 7.978992 2.681850 3.208091 21 22 23 24 25 21 H 0.000000 22 H 1.774740 0.000000 23 H 1.783174 1.771013 0.000000 24 C 2.963158 3.488331 2.774874 0.000000 25 H 3.295924 3.724291 2.541789 1.090763 0.000000 26 H 3.937096 4.257796 3.743465 1.088279 1.768770 27 H 2.908958 3.941000 3.197348 1.094082 1.772712 28 H 2.809450 2.429969 3.014510 2.229390 2.997104 29 Br 4.269344 3.235352 3.151883 3.200613 3.075956 26 27 28 29 26 H 0.000000 27 H 1.771799 0.000000 28 H 2.439916 2.867530 0.000000 29 Br 3.289807 4.263289 2.684710 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639377 2.456236 0.053253 2 6 0 -2.843775 0.969124 -0.066348 3 6 0 -3.986153 0.444835 -0.661993 4 6 0 -4.194767 -0.929598 -0.753296 5 6 0 -3.234846 -1.790483 -0.223072 6 6 0 -2.080017 -1.312155 0.385216 7 6 0 -1.851255 0.095946 0.478784 8 8 0 -0.793628 0.585272 1.060979 9 6 0 -1.061181 -2.253270 0.969309 10 1 0 -0.143471 -2.289515 0.372601 11 1 0 -0.763628 -1.929222 1.970256 12 1 0 -1.455978 -3.271020 1.028810 13 1 0 -3.391333 -2.865110 -0.279332 14 1 0 -5.089257 -1.322648 -1.223766 15 1 0 -4.730722 1.127873 -1.064220 16 1 0 -2.487145 2.748757 1.096823 17 1 0 -1.746817 2.789791 -0.485058 18 1 0 -3.500004 3.002661 -0.342404 19 6 0 1.228359 0.505554 0.176397 20 6 0 1.606421 1.791567 0.829352 21 1 0 0.686720 2.344656 1.038868 22 1 0 2.134499 1.619328 1.765186 23 1 0 2.244209 2.383838 0.171456 24 6 0 0.821800 0.478109 -1.258536 25 1 0 1.536864 1.036228 -1.864301 26 1 0 0.765665 -0.539652 -1.639799 27 1 0 -0.161871 0.944899 -1.365838 28 1 0 1.232581 -0.396150 0.750721 29 35 0 3.732213 -0.365774 -0.228350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1256284 0.2327111 0.2088492 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.4286625330 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000301 -0.000039 -0.000268 Ang= 0.05 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) = -3078.38637665 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000002563 -0.000019372 0.000011224 2 6 0.000035183 0.000044430 -0.000015724 3 6 -0.000027794 0.000012586 -0.000042394 4 6 -0.000037479 -0.000025611 0.000042003 5 6 0.000044971 0.000001008 0.000005495 6 6 -0.000023771 -0.000021897 -0.000042374 7 6 0.000014916 0.000101984 0.000122142 8 8 -0.000035815 -0.000086646 -0.000138869 9 6 -0.000000426 -0.000018725 0.000011892 10 1 0.000005228 -0.000006034 0.000003689 11 1 0.000012563 -0.000000463 -0.000000656 12 1 0.000002141 0.000013329 0.000008272 13 1 -0.000000509 0.000000517 0.000006697 14 1 -0.000003845 -0.000003418 -0.000000163 15 1 -0.000002683 -0.000003639 0.000000571 16 1 0.000000844 -0.000007243 -0.000013272 17 1 -0.000014164 -0.000010369 0.000001162 18 1 -0.000001625 0.000015156 -0.000000183 19 6 0.000109700 -0.000091547 0.000022341 20 6 0.000008094 0.000011635 -0.000038570 21 1 -0.000046965 -0.000006821 0.000042695 22 1 -0.000007681 0.000010290 0.000005865 23 1 -0.000004881 -0.000001960 0.000003921 24 6 -0.000001377 0.000007928 0.000017043 25 1 -0.000007963 0.000004268 0.000007368 26 1 -0.000008078 0.000006372 -0.000000398 27 1 -0.000008917 0.000008408 0.000005061 28 1 0.000013577 0.000018860 0.000000063 29 35 -0.000015806 0.000046975 -0.000024903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138869 RMS 0.000034271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076584 RMS 0.000017068 Search for a saddle point. Step number 21 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 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 --- -0.01001 0.00080 0.00112 0.00207 0.00780 Eigenvalues --- 0.01041 0.01288 0.01485 0.01584 0.01761 Eigenvalues --- 0.02051 0.02118 0.02161 0.02178 0.02186 Eigenvalues --- 0.02234 0.02307 0.02537 0.02785 0.03745 Eigenvalues --- 0.04316 0.04813 0.05012 0.05311 0.06407 Eigenvalues --- 0.06853 0.07063 0.07099 0.07111 0.07134 Eigenvalues --- 0.08052 0.09241 0.10917 0.11249 0.12208 Eigenvalues --- 0.15978 0.15981 0.15986 0.15989 0.15993 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16048 0.17180 0.22075 0.23470 Eigenvalues --- 0.24820 0.24969 0.24988 0.25790 0.29950 Eigenvalues --- 0.31034 0.31663 0.31836 0.32112 0.33974 Eigenvalues --- 0.34091 0.34265 0.34287 0.34319 0.34413 Eigenvalues --- 0.34574 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38616 Eigenvalues --- 0.39726 0.43910 0.45006 0.46571 0.46957 Eigenvalues --- 0.66055 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45102 0.43483 0.29120 0.28860 0.27151 D60 D62 D61 D58 R17 1 -0.20911 -0.20638 -0.19662 0.12350 -0.11918 RFO step: Lambda0=1.574637808D-07 Lambda=-2.47668910D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502109 RMS(Int)= 0.00001886 Iteration 2 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 0.00000 0.00000 -0.00010 -0.00010 2.84554 R2 2.06818 0.00001 0.00000 0.00018 0.00018 2.06836 R3 2.06811 -0.00000 0.00000 -0.00013 -0.00013 2.06798 R4 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R5 2.62849 -0.00003 0.00000 -0.00029 -0.00029 2.62820 R6 2.70218 0.00000 0.00000 0.00022 0.00022 2.70240 R7 2.63271 0.00003 0.00000 0.00020 0.00020 2.63291 R8 2.05512 -0.00000 0.00000 0.00001 0.00001 2.05513 R9 2.63460 -0.00004 0.00000 -0.00022 -0.00022 2.63438 R10 2.04923 -0.00000 0.00000 -0.00003 -0.00003 2.04920 R11 2.62695 0.00002 0.00000 0.00016 0.00016 2.62711 R12 2.05492 0.00001 0.00000 0.00005 0.00005 2.05497 R13 2.70160 0.00000 0.00000 0.00011 0.00011 2.70171 R14 2.84395 -0.00001 0.00000 -0.00005 -0.00005 2.84390 R15 2.46170 0.00006 0.00000 0.00014 0.00014 2.46184 R16 4.17337 -0.00002 0.00000 0.00416 0.00416 4.17753 R17 4.34528 -0.00002 0.00000 -0.00160 -0.00160 4.34368 R18 4.29470 0.00000 0.00000 0.00347 0.00347 4.29817 R19 2.06972 -0.00001 0.00000 -0.00026 -0.00026 2.06946 R20 2.06615 -0.00001 0.00000 0.00012 0.00012 2.06628 R21 2.06596 0.00001 0.00000 0.00002 0.00002 2.06598 R22 2.81760 0.00002 0.00000 -0.00008 -0.00007 2.81753 R23 2.81885 0.00000 0.00000 -0.00004 -0.00004 2.81881 R24 2.02027 -0.00001 0.00000 -0.00010 -0.00010 2.02017 R25 5.06796 0.00001 0.00000 -0.00153 -0.00153 5.06643 R26 2.06634 -0.00002 0.00000 -0.00010 -0.00009 2.06625 R27 2.05652 0.00000 0.00000 0.00002 0.00002 2.05654 R28 2.06178 -0.00000 0.00000 -0.00002 -0.00002 2.06176 R29 2.06124 0.00000 0.00000 0.00001 0.00001 2.06125 R30 2.05655 0.00000 0.00000 -0.00000 -0.00000 2.05655 R31 2.06752 -0.00001 0.00000 -0.00010 -0.00010 2.06742 R32 5.07337 0.00003 0.00000 0.00059 0.00059 5.07396 A1 1.93753 0.00002 0.00000 0.00055 0.00055 1.93808 A2 1.95264 -0.00001 0.00000 -0.00046 -0.00046 1.95218 A3 1.93682 0.00000 0.00000 0.00009 0.00009 1.93691 A4 1.84846 -0.00001 0.00000 -0.00039 -0.00039 1.84807 A5 1.89749 -0.00000 0.00000 -0.00012 -0.00012 1.89737 A6 1.88768 -0.00000 0.00000 0.00031 0.00031 1.88798 A7 2.11500 0.00002 0.00000 0.00016 0.00015 2.11515 A8 2.06980 -0.00001 0.00000 -0.00028 -0.00028 2.06952 A9 2.09804 -0.00000 0.00000 0.00010 0.00010 2.09814 A10 2.12106 0.00000 0.00000 -0.00004 -0.00004 2.12102 A11 2.07596 -0.00000 0.00000 0.00003 0.00003 2.07599 A12 2.08617 -0.00000 0.00000 0.00001 0.00001 2.08618 A13 2.07277 0.00001 0.00000 0.00001 0.00001 2.07278 A14 2.10543 -0.00000 0.00000 0.00001 0.00001 2.10545 A15 2.10497 -0.00001 0.00000 -0.00002 -0.00002 2.10495 A16 2.12460 -0.00001 0.00000 0.00012 0.00012 2.12472 A17 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A18 2.07400 0.00000 0.00000 -0.00011 -0.00011 2.07388 A19 2.09495 -0.00001 0.00000 -0.00012 -0.00012 2.09482 A20 2.11420 -0.00004 0.00000 -0.00073 -0.00073 2.11347 A21 2.07396 0.00004 0.00000 0.00084 0.00084 2.07480 A22 2.05492 0.00001 0.00000 -0.00006 -0.00006 2.05486 A23 2.09964 -0.00008 0.00000 -0.00124 -0.00124 2.09840 A24 2.12838 0.00007 0.00000 0.00129 0.00129 2.12967 A25 2.15408 -0.00003 0.00000 -0.00230 -0.00227 2.15180 A26 2.50782 0.00001 0.00000 0.00748 0.00748 2.51530 A27 2.09511 -0.00004 0.00000 -0.00505 -0.00502 2.09009 A28 0.96956 0.00000 0.00000 -0.00026 -0.00025 0.96930 A29 1.32341 0.00000 0.00000 -0.00137 -0.00136 1.32204 A30 1.95681 0.00000 0.00000 0.00020 0.00020 1.95700 A31 1.93286 -0.00001 0.00000 0.00026 0.00026 1.93313 A32 1.93778 0.00000 0.00000 -0.00016 -0.00016 1.93762 A33 1.85516 0.00001 0.00000 0.00011 0.00011 1.85527 A34 1.87699 -0.00001 0.00000 -0.00021 -0.00021 1.87677 A35 1.90113 0.00001 0.00000 -0.00021 -0.00021 1.90092 A36 1.59641 -0.00000 0.00000 -0.00029 -0.00029 1.59612 A37 1.70766 0.00001 0.00000 -0.00065 -0.00065 1.70701 A38 2.75707 0.00003 0.00000 0.00100 0.00100 2.75807 A39 2.10163 0.00003 0.00000 0.00064 0.00064 2.10226 A40 2.08428 -0.00000 0.00000 -0.00062 -0.00062 2.08365 A41 1.68061 -0.00001 0.00000 0.00010 0.00011 1.68072 A42 2.09710 -0.00002 0.00000 -0.00003 -0.00003 2.09706 A43 1.67429 -0.00003 0.00000 -0.00030 -0.00030 1.67399 A44 1.88275 -0.00000 0.00000 0.00012 0.00012 1.88287 A45 1.94241 -0.00001 0.00000 -0.00029 -0.00029 1.94212 A46 1.93089 0.00000 0.00000 0.00016 0.00016 1.93105 A47 1.90014 0.00001 0.00000 -0.00014 -0.00013 1.90001 A48 1.90989 0.00000 0.00000 0.00019 0.00019 1.91007 A49 1.89736 -0.00000 0.00000 -0.00003 -0.00003 1.89733 A50 1.72775 0.00001 0.00000 0.00246 0.00245 1.73020 A51 1.92426 -0.00001 0.00000 -0.00002 -0.00002 1.92424 A52 1.94795 -0.00001 0.00000 -0.00008 -0.00008 1.94787 A53 1.90873 0.00001 0.00000 -0.00003 -0.00003 1.90871 A54 1.89418 -0.00000 0.00000 -0.00010 -0.00010 1.89408 A55 1.89297 0.00000 0.00000 0.00014 0.00014 1.89311 A56 1.89470 0.00000 0.00000 0.00009 0.00009 1.89479 A57 2.63623 -0.00002 0.00000 -0.00041 -0.00042 2.63581 D1 2.15079 -0.00001 0.00000 -0.00947 -0.00947 2.14132 D2 -0.96247 -0.00000 0.00000 -0.00844 -0.00844 -0.97091 D3 -2.07155 -0.00002 0.00000 -0.00990 -0.00990 -2.08145 D4 1.09837 -0.00001 0.00000 -0.00887 -0.00887 1.08951 D5 0.03853 -0.00002 0.00000 -0.00976 -0.00976 0.02877 D6 -3.07473 -0.00001 0.00000 -0.00872 -0.00872 -3.08346 D7 -3.11958 0.00001 0.00000 0.00192 0.00192 -3.11766 D8 0.02201 0.00000 0.00000 0.00060 0.00060 0.02261 D9 -0.00678 0.00001 0.00000 0.00087 0.00087 -0.00591 D10 3.13482 -0.00000 0.00000 -0.00046 -0.00046 3.13436 D11 3.11451 -0.00001 0.00000 -0.00113 -0.00113 3.11337 D12 -0.00385 -0.00001 0.00000 -0.00067 -0.00067 -0.00451 D13 0.00096 -0.00000 0.00000 -0.00011 -0.00011 0.00085 D14 -3.11739 -0.00000 0.00000 0.00036 0.00036 -3.11703 D15 0.00863 -0.00001 0.00000 -0.00130 -0.00130 0.00733 D16 -3.13796 -0.00001 0.00000 -0.00073 -0.00073 -3.13868 D17 -3.13296 0.00000 0.00000 0.00003 0.00003 -3.13293 D18 0.00364 0.00000 0.00000 0.00060 0.00060 0.00424 D19 -0.00476 0.00001 0.00000 0.00101 0.00101 -0.00375 D20 3.13085 0.00000 0.00000 0.00045 0.00045 3.13130 D21 -3.14136 0.00000 0.00000 0.00043 0.00043 -3.14093 D22 -0.00575 -0.00000 0.00000 -0.00012 -0.00012 -0.00587 D23 -0.00090 -0.00000 0.00000 -0.00028 -0.00028 -0.00117 D24 3.12736 -0.00001 0.00000 -0.00191 -0.00191 3.12545 D25 -3.13654 0.00000 0.00000 0.00027 0.00027 -3.13627 D26 -0.00828 -0.00000 0.00000 -0.00136 -0.00136 -0.00964 D27 0.00278 0.00000 0.00000 -0.00018 -0.00018 0.00261 D28 3.12073 -0.00000 0.00000 -0.00069 -0.00069 3.12004 D29 -3.12578 0.00001 0.00000 0.00143 0.00144 -3.12435 D30 -0.00783 0.00000 0.00000 0.00092 0.00092 -0.00691 D31 1.89369 0.00000 0.00000 0.00974 0.00974 1.90343 D32 -2.32060 0.00001 0.00000 0.01019 0.01019 -2.31042 D33 -0.20625 0.00001 0.00000 0.00999 0.00999 -0.19626 D34 -1.26108 -0.00000 0.00000 0.00811 0.00811 -1.25296 D35 0.80781 0.00000 0.00000 0.00856 0.00856 0.81637 D36 2.92217 0.00001 0.00000 0.00836 0.00836 2.93053 D37 -1.89119 0.00003 0.00000 -0.00373 -0.00372 -1.89491 D38 -0.56950 -0.00000 0.00000 -0.00452 -0.00453 -0.57404 D39 -2.45469 0.00004 0.00000 -0.00148 -0.00148 -2.45617 D40 1.27464 0.00003 0.00000 -0.00322 -0.00321 1.27143 D41 2.59633 -0.00000 0.00000 -0.00401 -0.00402 2.59230 D42 0.71114 0.00005 0.00000 -0.00097 -0.00097 0.71017 D43 2.59189 0.00002 0.00000 0.00781 0.00780 2.59970 D44 0.48041 -0.00001 0.00000 0.00728 0.00728 0.48769 D45 -1.75700 0.00000 0.00000 0.00831 0.00831 -1.74869 D46 0.22005 -0.00000 0.00000 -0.00207 -0.00208 0.21797 D47 -1.89143 -0.00003 0.00000 -0.00260 -0.00260 -1.89403 D48 2.15434 -0.00002 0.00000 -0.00157 -0.00157 2.15277 D49 -2.07248 0.00006 0.00000 0.01034 0.01034 -2.06214 D50 -0.30600 0.00000 0.00000 0.00280 0.00280 -0.30320 D51 0.05486 0.00000 0.00000 0.00350 0.00351 0.05837 D52 1.96030 -0.00001 0.00000 0.00297 0.00298 1.96328 D53 -0.56153 -0.00001 0.00000 -0.00334 -0.00335 -0.56487 D54 -0.40902 0.00000 0.00000 0.00422 0.00422 -0.40481 D55 1.67432 0.00001 0.00000 0.00396 0.00395 1.67827 D56 -2.49750 0.00000 0.00000 0.00382 0.00382 -2.49368 D57 1.33595 0.00002 0.00000 0.00337 0.00336 1.33931 D58 -2.86390 0.00002 0.00000 0.00310 0.00310 -2.86080 D59 -0.75254 0.00001 0.00000 0.00297 0.00297 -0.74956 D60 -1.78504 -0.00001 0.00000 0.00444 0.00444 -1.78060 D61 0.29830 -0.00000 0.00000 0.00418 0.00418 0.30248 D62 2.40967 -0.00001 0.00000 0.00405 0.00405 2.41371 D63 3.09305 -0.00002 0.00000 0.00322 0.00322 3.09627 D64 -1.10679 -0.00001 0.00000 0.00296 0.00296 -1.10383 D65 1.00457 -0.00002 0.00000 0.00283 0.00283 1.00740 D66 2.52259 -0.00000 0.00000 -0.00230 -0.00231 2.52028 D67 -1.65407 -0.00001 0.00000 -0.00249 -0.00250 -1.65657 D68 0.44270 -0.00001 0.00000 -0.00245 -0.00245 0.44024 D69 0.84074 -0.00001 0.00000 -0.00170 -0.00170 0.83904 D70 2.94727 -0.00002 0.00000 -0.00189 -0.00189 2.94538 D71 -1.23915 -0.00001 0.00000 -0.00184 -0.00184 -1.24099 D72 -2.32161 0.00002 0.00000 -0.00279 -0.00279 -2.32440 D73 -0.21509 0.00001 0.00000 -0.00298 -0.00298 -0.21807 D74 1.88168 0.00001 0.00000 -0.00294 -0.00293 1.87875 D75 -0.91992 0.00002 0.00000 -0.00178 -0.00178 -0.92170 D76 1.18660 0.00001 0.00000 -0.00197 -0.00197 1.18463 D77 -2.99981 0.00001 0.00000 -0.00192 -0.00193 -3.00174 D78 3.08278 -0.00000 0.00000 0.00056 0.00056 3.08334 D79 0.39695 -0.00000 0.00000 -0.00334 -0.00335 0.39360 D80 -1.71302 0.00000 0.00000 -0.00298 -0.00299 -1.71600 D81 2.49867 -0.00000 0.00000 -0.00297 -0.00298 2.49570 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021172 0.001800 NO RMS Displacement 0.005016 0.001200 NO Predicted change in Energy=-1.159743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153856 -0.021836 -0.008894 2 6 0 0.102452 -0.015768 1.496011 3 6 0 1.263094 -0.108226 2.256696 4 6 0 1.221583 -0.131613 3.649157 5 6 0 -0.017734 -0.069084 4.284429 6 6 0 -1.204326 0.019894 3.565568 7 6 0 -1.174396 0.050846 2.136531 8 8 0 -2.263373 0.109863 1.423927 9 6 0 -2.535637 0.065824 4.265788 10 1 0 -3.002986 1.053948 4.198972 11 1 0 -3.237911 -0.637270 3.809662 12 1 0 -2.429416 -0.177193 5.326402 13 1 0 -0.063520 -0.096288 5.370569 14 1 0 2.135836 -0.201342 4.228106 15 1 0 2.222683 -0.164540 1.748037 16 1 0 -0.451311 -0.836166 -0.419540 17 1 0 -0.255667 0.899574 -0.434149 18 1 0 1.181605 -0.134495 -0.365041 19 6 0 -3.506336 1.930254 1.255946 20 6 0 -3.922003 1.564527 -0.128419 21 1 0 -3.163285 0.893687 -0.540568 22 1 0 -4.882445 1.052781 -0.130127 23 1 0 -3.998583 2.454566 -0.754782 24 6 0 -2.426369 2.934357 1.480589 25 1 0 -2.602500 3.821173 0.870417 26 1 0 -2.372282 3.237960 2.524260 27 1 0 -1.463436 2.501729 1.193364 28 1 0 -3.975822 1.451255 2.088389 29 35 0 -5.544239 3.602976 1.742692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505795 0.000000 3 C 2.524038 1.390783 0.000000 4 C 3.812273 2.429384 1.393276 0.000000 5 C 4.297010 2.791515 2.398698 1.394054 0.000000 6 C 3.824026 2.447857 2.796019 2.432072 1.390208 7 C 2.524357 1.430050 2.445628 2.839374 2.442481 8 O 2.813062 2.370255 3.630018 4.141844 3.641069 9 C 5.051135 3.825943 4.300826 3.812600 2.521583 10 H 5.369273 4.253709 4.829340 4.422085 3.190648 11 H 5.144337 4.110629 4.790682 4.490940 3.304206 12 H 5.929824 4.594378 4.802342 4.018087 2.629374 13 H 5.384367 3.878947 3.384709 2.148487 1.087445 14 H 4.681094 3.410782 2.157965 1.084391 2.158363 15 H 2.717944 2.140334 1.087528 2.148847 3.385537 16 H 1.094527 2.156164 3.260570 4.455251 4.785783 17 H 1.094325 2.166014 3.250068 4.463070 4.822850 18 H 1.093527 2.154572 2.623134 4.014397 4.802110 19 C 4.336758 4.107065 5.282457 5.686120 5.033825 20 C 4.375324 4.618696 5.947445 6.603291 6.114346 21 H 3.481994 3.954719 5.331167 6.150781 5.839693 22 H 5.151099 5.351198 6.694214 7.276327 6.664255 23 H 4.892000 5.290285 6.581956 7.302954 6.899972 24 C 4.197046 3.885667 4.844769 5.235495 4.762740 25 H 4.810343 4.736058 5.683727 6.161941 5.785377 26 H 4.839887 4.215251 4.948182 5.053244 4.424774 27 H 3.229464 2.980166 3.921288 4.491629 4.272448 28 H 4.860332 4.374401 5.468687 5.652829 4.774984 29 Br 6.976789 6.711280 7.770263 7.959780 7.105399 6 7 8 9 10 6 C 0.000000 7 C 1.429686 0.000000 8 O 2.390878 1.302750 0.000000 9 C 1.504928 2.527240 2.855213 0.000000 10 H 2.169251 2.933193 3.023110 1.095111 0.000000 11 H 2.151026 2.744261 2.683219 1.093427 1.751277 12 H 2.154119 3.435456 3.916540 1.093271 1.765161 13 H 2.138449 3.422674 4.523033 2.712597 3.366919 14 H 3.412417 3.923764 5.226214 4.679259 5.290000 15 H 3.883533 3.425998 4.506112 5.388298 5.899103 16 H 4.144991 2.800560 2.752619 5.206755 5.604840 17 H 4.203751 2.858810 2.847275 5.289878 5.388636 18 H 4.600672 3.441359 3.889472 5.941599 6.305031 19 C 3.779296 3.121786 2.210655 3.671172 3.111699 20 C 4.839133 3.869183 2.697570 4.845326 4.453268 21 H 4.632644 3.439901 2.298579 4.917353 4.744957 22 H 5.315409 4.459960 3.188059 5.079928 4.719477 23 H 5.692181 4.702509 3.640792 5.749124 5.243341 24 C 3.786109 3.211281 2.829760 3.999719 3.355298 25 H 4.865023 4.225859 3.767652 5.063167 4.347090 26 H 3.578322 3.426800 3.317767 3.622437 2.823535 27 H 3.442963 2.641956 2.532604 4.064854 3.674230 28 H 3.451382 3.132323 2.274494 2.955439 2.357715 29 Br 5.915758 5.645198 4.802867 5.284803 4.357616 11 12 13 14 15 11 H 0.000000 12 H 1.779280 0.000000 13 H 3.578526 2.367691 0.000000 14 H 5.407614 4.695569 2.480610 0.000000 15 H 5.855925 5.869147 4.284171 2.481862 0.000000 16 H 5.068614 6.112528 5.850056 5.356953 3.507095 17 H 5.409769 6.250485 5.892657 5.354244 3.469365 18 H 6.100250 6.740462 5.869328 4.691698 2.355811 19 C 3.631211 4.708472 5.734978 6.723953 6.119801 20 C 4.563373 5.917473 6.919904 7.667792 6.653415 21 H 4.612364 6.008884 6.747602 7.212492 5.946950 22 H 4.591590 6.107692 7.402706 8.356034 7.449310 23 H 5.565269 6.809497 7.714370 8.337513 7.199165 24 C 4.340472 4.946922 5.468071 6.180224 5.593601 25 H 5.377789 5.989381 6.484156 7.064455 6.319693 26 H 4.173605 4.417979 4.954701 5.920728 5.770028 27 H 4.455007 5.019138 5.114538 5.428721 4.583026 28 H 2.805215 3.940551 5.336075 6.682951 6.414678 29 Br 5.250828 6.069166 7.542169 8.923770 8.632455 16 17 18 19 20 16 H 0.000000 17 H 1.746793 0.000000 18 H 1.778125 1.771956 0.000000 19 C 4.448989 3.805990 5.372855 0.000000 20 C 4.230105 3.738670 5.384188 1.490973 0.000000 21 H 3.218982 2.909571 4.468337 2.102289 1.093411 22 H 4.825643 4.639286 6.183649 2.141222 1.088272 23 H 4.850201 4.065738 5.804265 2.135471 1.091038 24 C 4.661350 3.538150 5.083471 1.491649 2.588873 25 H 5.289840 3.968029 5.611872 2.130992 2.798430 26 H 5.380947 4.324382 5.687848 2.145878 3.498388 27 H 3.842837 2.583486 4.046547 2.122249 2.944488 28 H 4.893279 4.528476 5.927307 1.069027 2.220353 29 Br 7.093599 6.325820 7.977982 2.681039 3.207488 21 22 23 24 25 21 H 0.000000 22 H 1.774622 0.000000 23 H 1.783243 1.770991 0.000000 24 C 2.965208 3.488129 2.774697 0.000000 25 H 3.297808 3.723336 2.541247 1.090768 0.000000 26 H 3.938842 4.256958 3.743084 1.088278 1.768709 27 H 2.912354 3.942170 3.197572 1.094031 1.772764 28 H 2.807581 2.429519 3.015091 2.229308 2.997662 29 Br 4.268778 3.232478 3.153612 3.199510 3.076085 26 27 28 29 26 H 0.000000 27 H 1.771813 0.000000 28 H 2.440007 2.866469 0.000000 29 Br 3.287156 4.262330 2.685022 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.644015 2.455227 0.051461 2 6 0 -2.844954 0.967715 -0.068335 3 6 0 -3.985653 0.440719 -0.664455 4 6 0 -4.191935 -0.934300 -0.753818 5 6 0 -3.230582 -1.792734 -0.222518 6 6 0 -2.076963 -1.311686 0.386116 7 6 0 -1.851034 0.097009 0.478508 8 8 0 -0.795596 0.590568 1.061266 9 6 0 -1.058385 -2.251163 0.973219 10 1 0 -0.136229 -2.280805 0.383289 11 1 0 -0.769684 -1.931028 1.978081 12 1 0 -1.449277 -3.270864 1.024756 13 1 0 -3.385047 -2.867740 -0.277644 14 1 0 -5.085518 -1.329557 -1.224122 15 1 0 -4.731436 1.121922 -1.067552 16 1 0 -2.502427 2.749833 1.096043 17 1 0 -1.746445 2.788952 -0.478202 18 1 0 -3.501372 2.999945 -0.353537 19 6 0 1.228893 0.507858 0.177185 20 6 0 1.609285 1.791273 0.833805 21 1 0 0.690514 2.344067 1.047874 22 1 0 2.139560 1.615059 1.767665 23 1 0 2.245888 2.385612 0.176643 24 6 0 0.822444 0.484284 -1.257827 25 1 0 1.537633 1.043935 -1.862036 26 1 0 0.766425 -0.532471 -1.641779 27 1 0 -0.161184 0.951324 -1.363905 28 1 0 1.230507 -0.394917 0.749736 29 35 0 3.730293 -0.366943 -0.229871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1243562 0.2328276 0.2089566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.4435833321 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000156 0.000005 -0.000178 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) = -3078.38637679 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 0.000000528 0.000062672 -0.000021973 2 6 -0.000017020 0.000023064 0.000032576 3 6 0.000037208 -0.000104068 0.000037733 4 6 0.000032193 0.000077433 -0.000028238 5 6 -0.000004656 -0.000032081 -0.000013597 6 6 -0.000014652 -0.000062358 -0.000053879 7 6 0.000048904 0.000004055 -0.000103799 8 8 -0.000082728 0.000008886 0.000177195 9 6 -0.000020252 0.000010995 -0.000019957 10 1 -0.000019668 0.000034391 0.000000483 11 1 -0.000010306 0.000016957 -0.000012171 12 1 0.000003024 -0.000021594 -0.000017585 13 1 -0.000002410 -0.000005555 -0.000017082 14 1 0.000010616 0.000012220 0.000001950 15 1 0.000003326 0.000010660 0.000006431 16 1 0.000016924 -0.000004286 0.000026019 17 1 -0.000005388 -0.000003170 -0.000015087 18 1 -0.000000030 -0.000008944 0.000005027 19 6 -0.000009921 -0.000003706 -0.000006564 20 6 -0.000013948 0.000005085 -0.000015390 21 1 0.000013283 -0.000020220 0.000029030 22 1 -0.000007018 0.000011694 -0.000001449 23 1 0.000011406 -0.000002662 -0.000008025 24 6 -0.000019086 0.000011288 0.000010495 25 1 0.000001100 -0.000002868 -0.000000044 26 1 0.000001886 -0.000007328 -0.000000145 27 1 0.000014924 -0.000001312 -0.000002022 28 1 0.000022061 -0.000020821 0.000041044 29 35 0.000009701 0.000011574 -0.000030974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177195 RMS 0.000033999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187568 RMS 0.000028113 Search for a saddle point. Step number 22 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 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 --- -0.01011 0.00101 0.00110 0.00248 0.00719 Eigenvalues --- 0.01043 0.01211 0.01477 0.01585 0.01760 Eigenvalues --- 0.02010 0.02121 0.02161 0.02178 0.02186 Eigenvalues --- 0.02236 0.02302 0.02537 0.02699 0.03714 Eigenvalues --- 0.04315 0.04811 0.05010 0.05311 0.06398 Eigenvalues --- 0.06794 0.07063 0.07098 0.07111 0.07134 Eigenvalues --- 0.08046 0.09214 0.10914 0.11221 0.12157 Eigenvalues --- 0.15978 0.15981 0.15986 0.15989 0.15991 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16049 0.17179 0.22075 0.23473 Eigenvalues --- 0.24817 0.24969 0.24985 0.25725 0.29947 Eigenvalues --- 0.31029 0.31664 0.31837 0.32107 0.33973 Eigenvalues --- 0.34091 0.34265 0.34287 0.34318 0.34413 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35523 0.38620 Eigenvalues --- 0.39724 0.43911 0.45005 0.46552 0.46955 Eigenvalues --- 0.66038 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45131 0.44349 0.29316 0.29050 0.27370 D60 D62 D61 D58 R17 1 -0.21453 -0.21213 -0.20286 0.12100 -0.11194 RFO step: Lambda0=7.534973535D-08 Lambda=-1.61143893D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213054 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84554 0.00001 0.00000 0.00005 0.00005 2.84559 R2 2.06836 -0.00002 0.00000 -0.00011 -0.00011 2.06825 R3 2.06798 0.00001 0.00000 0.00008 0.00008 2.06805 R4 2.06647 -0.00000 0.00000 -0.00001 -0.00001 2.06646 R5 2.62820 0.00005 0.00000 0.00014 0.00014 2.62834 R6 2.70240 0.00002 0.00000 -0.00002 -0.00002 2.70238 R7 2.63291 -0.00003 0.00000 -0.00007 -0.00007 2.63284 R8 2.05513 -0.00000 0.00000 -0.00001 -0.00001 2.05512 R9 2.63438 0.00003 0.00000 0.00007 0.00007 2.63445 R10 2.04920 0.00001 0.00000 0.00003 0.00003 2.04923 R11 2.62711 0.00001 0.00000 -0.00001 -0.00001 2.62710 R12 2.05497 -0.00002 0.00000 -0.00004 -0.00004 2.05493 R13 2.70171 -0.00013 0.00000 -0.00028 -0.00028 2.70143 R14 2.84390 0.00002 0.00000 0.00006 0.00006 2.84396 R15 2.46184 -0.00005 0.00000 -0.00005 -0.00005 2.46179 R16 4.17753 -0.00001 0.00000 -0.00209 -0.00209 4.17544 R17 4.34368 -0.00002 0.00000 -0.00036 -0.00036 4.34332 R18 4.29817 0.00001 0.00000 -0.00076 -0.00076 4.29741 R19 2.06946 0.00004 0.00000 0.00017 0.00017 2.06964 R20 2.06628 0.00000 0.00000 -0.00007 -0.00007 2.06620 R21 2.06598 -0.00001 0.00000 -0.00002 -0.00002 2.06596 R22 2.81753 0.00001 0.00000 0.00001 0.00001 2.81754 R23 2.81881 -0.00000 0.00000 -0.00002 -0.00002 2.81879 R24 2.02017 0.00002 0.00000 0.00005 0.00005 2.02021 R25 5.06643 -0.00002 0.00000 0.00184 0.00184 5.06827 R26 2.06625 -0.00001 0.00000 -0.00001 -0.00001 2.06623 R27 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 R28 2.06176 0.00000 0.00000 -0.00000 -0.00000 2.06176 R29 2.06125 -0.00000 0.00000 -0.00000 -0.00000 2.06125 R30 2.05655 -0.00000 0.00000 -0.00001 -0.00001 2.05654 R31 2.06742 0.00001 0.00000 0.00005 0.00005 2.06747 R32 5.07396 0.00002 0.00000 0.00061 0.00061 5.07457 A1 1.93808 -0.00004 0.00000 -0.00038 -0.00038 1.93770 A2 1.95218 0.00003 0.00000 0.00038 0.00038 1.95256 A3 1.93691 -0.00001 0.00000 -0.00007 -0.00007 1.93684 A4 1.84807 0.00001 0.00000 0.00015 0.00015 1.84822 A5 1.89737 0.00000 0.00000 0.00007 0.00007 1.89744 A6 1.88798 0.00000 0.00000 -0.00013 -0.00013 1.88786 A7 2.11515 -0.00002 0.00000 -0.00006 -0.00006 2.11509 A8 2.06952 0.00002 0.00000 0.00012 0.00012 2.06964 A9 2.09814 -0.00000 0.00000 -0.00004 -0.00005 2.09810 A10 2.12102 -0.00001 0.00000 -0.00002 -0.00002 2.12100 A11 2.07599 0.00001 0.00000 0.00004 0.00004 2.07603 A12 2.08618 -0.00000 0.00000 -0.00002 -0.00002 2.08616 A13 2.07278 -0.00002 0.00000 -0.00002 -0.00002 2.07276 A14 2.10545 0.00001 0.00000 -0.00001 -0.00001 2.10544 A15 2.10495 0.00001 0.00000 0.00003 0.00003 2.10497 A16 2.12472 0.00001 0.00000 -0.00001 -0.00001 2.12471 A17 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A18 2.07388 -0.00001 0.00000 0.00002 0.00001 2.07390 A19 2.09482 0.00001 0.00000 0.00004 0.00004 2.09486 A20 2.11347 0.00009 0.00000 0.00043 0.00043 2.11390 A21 2.07480 -0.00010 0.00000 -0.00045 -0.00045 2.07435 A22 2.05486 0.00001 0.00000 0.00006 0.00006 2.05492 A23 2.09840 0.00018 0.00000 0.00078 0.00078 2.09918 A24 2.12967 -0.00019 0.00000 -0.00084 -0.00084 2.12883 A25 2.15180 -0.00000 0.00000 0.00018 0.00019 2.15199 A26 2.51530 -0.00000 0.00000 -0.00190 -0.00190 2.51340 A27 2.09009 -0.00001 0.00000 0.00108 0.00109 2.09117 A28 0.96930 -0.00000 0.00000 0.00029 0.00029 0.96959 A29 1.32204 0.00001 0.00000 0.00044 0.00044 1.32248 A30 1.95700 0.00001 0.00000 -0.00005 -0.00005 1.95695 A31 1.93313 0.00000 0.00000 -0.00015 -0.00015 1.93297 A32 1.93762 -0.00001 0.00000 0.00003 0.00003 1.93765 A33 1.85527 -0.00001 0.00000 -0.00004 -0.00004 1.85523 A34 1.87677 0.00001 0.00000 0.00009 0.00009 1.87686 A35 1.90092 0.00000 0.00000 0.00013 0.00013 1.90105 A36 1.59612 0.00000 0.00000 0.00019 0.00019 1.59631 A37 1.70701 -0.00001 0.00000 0.00043 0.00043 1.70744 A38 2.75807 0.00002 0.00000 -0.00002 -0.00002 2.75805 A39 2.10226 0.00000 0.00000 0.00005 0.00005 2.10232 A40 2.08365 0.00001 0.00000 0.00014 0.00014 2.08379 A41 1.68072 -0.00001 0.00000 -0.00032 -0.00032 1.68039 A42 2.09706 -0.00002 0.00000 -0.00016 -0.00016 2.09690 A43 1.67399 -0.00001 0.00000 -0.00031 -0.00031 1.67367 A44 1.88287 -0.00002 0.00000 -0.00001 -0.00001 1.88286 A45 1.94212 0.00000 0.00000 0.00003 0.00003 1.94214 A46 1.93105 0.00001 0.00000 -0.00001 -0.00001 1.93104 A47 1.90001 0.00001 0.00000 0.00001 0.00001 1.90002 A48 1.91007 -0.00000 0.00000 -0.00001 -0.00001 1.91007 A49 1.89733 -0.00000 0.00000 -0.00001 -0.00001 1.89732 A50 1.73020 0.00002 0.00000 -0.00055 -0.00055 1.72965 A51 1.92424 -0.00000 0.00000 0.00002 0.00002 1.92426 A52 1.94787 -0.00001 0.00000 -0.00008 -0.00008 1.94779 A53 1.90871 0.00001 0.00000 0.00011 0.00011 1.90882 A54 1.89408 0.00000 0.00000 0.00003 0.00003 1.89411 A55 1.89311 -0.00000 0.00000 -0.00005 -0.00005 1.89307 A56 1.89479 -0.00000 0.00000 -0.00004 -0.00004 1.89475 A57 2.63581 -0.00003 0.00000 -0.00010 -0.00010 2.63571 D1 2.14132 -0.00001 0.00000 0.00438 0.00438 2.14570 D2 -0.97091 -0.00002 0.00000 0.00376 0.00376 -0.96714 D3 -2.08145 -0.00001 0.00000 0.00456 0.00456 -2.07689 D4 1.08951 -0.00001 0.00000 0.00394 0.00394 1.09345 D5 0.02877 0.00001 0.00000 0.00461 0.00461 0.03337 D6 -3.08346 0.00001 0.00000 0.00399 0.00399 -3.07947 D7 -3.11766 -0.00002 0.00000 -0.00138 -0.00138 -3.11904 D8 0.02261 0.00000 0.00000 -0.00023 -0.00023 0.02239 D9 -0.00591 -0.00002 0.00000 -0.00075 -0.00075 -0.00666 D10 3.13436 0.00001 0.00000 0.00041 0.00041 3.13476 D11 3.11337 0.00001 0.00000 0.00064 0.00064 3.11401 D12 -0.00451 0.00001 0.00000 0.00051 0.00051 -0.00400 D13 0.00085 0.00000 0.00000 0.00002 0.00002 0.00088 D14 -3.11703 0.00001 0.00000 -0.00010 -0.00010 -3.11714 D15 0.00733 0.00003 0.00000 0.00125 0.00125 0.00858 D16 -3.13868 0.00002 0.00000 0.00078 0.00078 -3.13791 D17 -3.13293 0.00000 0.00000 0.00009 0.00009 -3.13285 D18 0.00424 -0.00001 0.00000 -0.00039 -0.00039 0.00385 D19 -0.00375 -0.00003 0.00000 -0.00104 -0.00104 -0.00479 D20 3.13130 -0.00001 0.00000 -0.00037 -0.00037 3.13093 D21 -3.14093 -0.00002 0.00000 -0.00057 -0.00057 -3.14149 D22 -0.00587 0.00000 0.00000 0.00010 0.00010 -0.00577 D23 -0.00117 0.00001 0.00000 0.00033 0.00033 -0.00084 D24 3.12545 0.00003 0.00000 0.00150 0.00150 3.12695 D25 -3.13627 -0.00000 0.00000 -0.00033 -0.00033 -3.13660 D26 -0.00964 0.00001 0.00000 0.00084 0.00084 -0.00881 D27 0.00261 -0.00000 0.00000 0.00018 0.00018 0.00279 D28 3.12004 -0.00000 0.00000 0.00034 0.00034 3.12038 D29 -3.12435 -0.00001 0.00000 -0.00097 -0.00097 -3.12531 D30 -0.00691 -0.00001 0.00000 -0.00081 -0.00081 -0.00773 D31 1.90343 -0.00002 0.00000 -0.00543 -0.00543 1.89800 D32 -2.31042 -0.00002 0.00000 -0.00561 -0.00561 -2.31603 D33 -0.19626 -0.00003 0.00000 -0.00553 -0.00553 -0.20179 D34 -1.25296 -0.00000 0.00000 -0.00427 -0.00427 -1.25723 D35 0.81637 -0.00001 0.00000 -0.00445 -0.00445 0.81192 D36 2.93053 -0.00001 0.00000 -0.00437 -0.00437 2.92616 D37 -1.89491 0.00003 0.00000 0.00296 0.00296 -1.89196 D38 -0.57404 0.00002 0.00000 0.00307 0.00307 -0.57097 D39 -2.45617 0.00002 0.00000 0.00241 0.00241 -2.45376 D40 1.27143 0.00003 0.00000 0.00281 0.00281 1.27424 D41 2.59230 0.00003 0.00000 0.00292 0.00292 2.59523 D42 0.71017 0.00003 0.00000 0.00226 0.00227 0.71244 D43 2.59970 -0.00001 0.00000 -0.00224 -0.00224 2.59746 D44 0.48769 -0.00001 0.00000 -0.00238 -0.00238 0.48532 D45 -1.74869 -0.00001 0.00000 -0.00267 -0.00267 -1.75136 D46 0.21797 -0.00000 0.00000 0.00010 0.00010 0.21807 D47 -1.89403 -0.00000 0.00000 -0.00004 -0.00004 -1.89407 D48 2.15277 -0.00000 0.00000 -0.00033 -0.00033 2.15244 D49 -2.06214 0.00000 0.00000 -0.00163 -0.00163 -2.06377 D50 -0.30320 0.00000 0.00000 -0.00011 -0.00011 -0.30331 D51 0.05837 0.00000 0.00000 -0.00009 -0.00009 0.05827 D52 1.96328 0.00000 0.00000 -0.00119 -0.00119 1.96209 D53 -0.56487 0.00000 0.00000 0.00043 0.00043 -0.56444 D54 -0.40481 0.00001 0.00000 -0.00024 -0.00024 -0.40505 D55 1.67827 0.00001 0.00000 -0.00022 -0.00022 1.67806 D56 -2.49368 0.00002 0.00000 -0.00022 -0.00022 -2.49390 D57 1.33931 0.00000 0.00000 0.00038 0.00038 1.33969 D58 -2.86080 0.00000 0.00000 0.00041 0.00041 -2.86039 D59 -0.74956 0.00001 0.00000 0.00040 0.00040 -0.74916 D60 -1.78060 0.00000 0.00000 -0.00098 -0.00098 -1.78158 D61 0.30248 0.00001 0.00000 -0.00096 -0.00096 0.30152 D62 2.41371 0.00001 0.00000 -0.00096 -0.00096 2.41275 D63 3.09627 -0.00001 0.00000 -0.00017 -0.00017 3.09610 D64 -1.10383 -0.00001 0.00000 -0.00015 -0.00015 -1.10398 D65 1.00740 -0.00001 0.00000 -0.00015 -0.00015 1.00725 D66 2.52028 -0.00000 0.00000 -0.00121 -0.00121 2.51907 D67 -1.65657 -0.00000 0.00000 -0.00121 -0.00121 -1.65778 D68 0.44024 -0.00000 0.00000 -0.00123 -0.00123 0.43901 D69 0.83904 -0.00000 0.00000 -0.00170 -0.00170 0.83734 D70 2.94538 -0.00000 0.00000 -0.00170 -0.00170 2.94368 D71 -1.24099 -0.00000 0.00000 -0.00173 -0.00173 -1.24272 D72 -2.32440 -0.00000 0.00000 -0.00032 -0.00032 -2.32473 D73 -0.21807 -0.00000 0.00000 -0.00032 -0.00032 -0.21839 D74 1.87875 -0.00000 0.00000 -0.00035 -0.00035 1.87840 D75 -0.92170 0.00001 0.00000 -0.00114 -0.00114 -0.92284 D76 1.18463 0.00001 0.00000 -0.00114 -0.00114 1.18349 D77 -3.00174 0.00001 0.00000 -0.00117 -0.00117 -3.00291 D78 3.08334 -0.00000 0.00000 -0.00019 -0.00019 3.08315 D79 0.39360 -0.00001 0.00000 0.00002 0.00002 0.39362 D80 -1.71600 -0.00000 0.00000 -0.00001 -0.00001 -1.71602 D81 2.49570 -0.00000 0.00000 -0.00000 -0.00000 2.49570 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010024 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-7.680584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152476 -0.020173 -0.008867 2 6 0 0.101534 -0.015432 1.496085 3 6 0 1.262598 -0.107542 2.256298 4 6 0 1.221703 -0.130515 3.648745 5 6 0 -0.017480 -0.069452 4.284501 6 6 0 -1.204386 0.018895 3.566096 7 6 0 -1.175044 0.050302 2.137206 8 8 0 -2.264906 0.109130 1.425992 9 6 0 -2.535726 0.065204 4.266302 10 1 0 -3.000658 1.054828 4.203416 11 1 0 -3.239545 -0.634198 3.806984 12 1 0 -2.430325 -0.182498 5.325902 13 1 0 -0.062822 -0.096703 5.370636 14 1 0 2.136280 -0.199248 4.227328 15 1 0 2.222050 -0.162805 1.747273 16 1 0 -0.455742 -0.832035 -0.419742 17 1 0 -0.253705 0.903064 -0.433470 18 1 0 1.179716 -0.136313 -0.365355 19 6 0 -3.505664 1.929484 1.255898 20 6 0 -3.921058 1.563162 -0.128397 21 1 0 -3.162634 0.891562 -0.539831 22 1 0 -4.881851 1.052075 -0.130173 23 1 0 -3.996788 2.452863 -0.755342 24 6 0 -2.425462 2.933353 1.480399 25 1 0 -2.600177 3.819226 0.868454 26 1 0 -2.372798 3.238665 2.523639 27 1 0 -1.462272 2.499774 1.195380 28 1 0 -3.976346 1.452046 2.088593 29 35 0 -5.543438 3.604675 1.740043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505821 0.000000 3 C 2.524080 1.390856 0.000000 4 C 3.812289 2.429397 1.393237 0.000000 5 C 4.297013 2.791478 2.398679 1.394091 0.000000 6 C 3.823998 2.447764 2.795992 2.432090 1.390200 7 C 2.524462 1.430038 2.445649 2.839338 2.442370 8 O 2.814121 2.370752 3.630377 4.141799 3.640589 9 C 5.050821 3.825670 4.300841 3.812867 2.521909 10 H 5.370401 4.254256 4.828843 4.420524 3.189033 11 H 5.142330 4.109250 4.790750 4.492379 3.305852 12 H 5.929332 4.594097 4.802684 4.019063 2.630422 13 H 5.384354 3.878887 3.384665 2.148501 1.087422 14 H 4.681121 3.410817 2.157936 1.084405 2.158425 15 H 2.717998 2.140422 1.087524 2.148798 3.385518 16 H 1.094471 2.155873 3.261713 4.456292 4.785761 17 H 1.094366 2.166335 3.248900 4.462017 4.822949 18 H 1.093524 2.154541 2.623120 4.014323 4.801969 19 C 4.333910 4.105150 5.280776 5.684832 5.033449 20 C 4.372061 4.616508 5.945445 6.601768 6.113675 21 H 3.478956 3.952516 5.329093 6.149083 5.838640 22 H 5.148677 5.349617 6.692848 7.275446 6.664028 23 H 4.887690 5.287498 6.579270 7.300854 6.899057 24 C 4.193685 3.883463 4.842608 5.233624 4.762164 25 H 4.804973 4.732627 5.680373 6.159321 5.784593 26 H 4.838452 4.215131 4.948199 5.053481 4.426262 27 H 3.226105 2.976940 3.917724 4.487889 4.269780 28 H 4.859418 4.374204 5.468728 5.653167 4.775939 29 Br 6.974356 6.710469 7.769762 7.960020 7.107017 6 7 8 9 10 6 C 0.000000 7 C 1.429536 0.000000 8 O 2.390165 1.302722 0.000000 9 C 1.504959 2.526802 2.853530 0.000000 10 H 2.169315 2.934478 3.024857 1.095204 0.000000 11 H 2.150913 2.742054 2.677981 1.093388 1.751294 12 H 2.154160 3.434779 3.914295 1.093260 1.765285 13 H 2.138433 3.422530 4.522361 2.713120 3.364417 14 H 3.412457 3.923742 5.226186 4.679647 5.287855 15 H 3.883503 3.426035 4.506656 5.388314 5.898470 16 H 4.143845 2.798911 2.750564 5.204843 5.604502 17 H 4.205006 2.860847 2.851816 5.291265 5.391613 18 H 4.600471 3.441298 3.890319 5.941158 6.306188 19 C 3.779318 3.120868 2.209548 3.671356 3.115753 20 C 4.838837 3.868113 2.696883 4.845246 4.457594 21 H 4.631946 3.438715 2.298386 4.916787 4.748819 22 H 5.315413 4.459257 3.187350 5.080080 4.724287 23 H 5.691795 4.701210 3.640154 5.749133 5.247481 24 C 3.786189 3.210440 2.829307 3.999962 3.357756 25 H 4.864979 4.224396 3.766705 5.063813 4.350201 26 H 3.580338 3.427770 3.318201 3.624124 2.825775 27 H 3.441157 2.639972 2.532308 4.063250 3.674613 28 H 3.452637 3.132817 2.274092 2.956541 2.362673 29 Br 5.917742 5.645722 4.802732 5.287360 4.362987 11 12 13 14 15 11 H 0.000000 12 H 1.779320 0.000000 13 H 3.581267 2.369479 0.000000 14 H 5.409747 4.696917 2.480669 0.000000 15 H 5.856077 5.869546 4.284130 2.481805 0.000000 16 H 5.064969 6.110099 5.850092 5.358568 3.509187 17 H 5.409238 6.251918 5.892674 5.352584 3.467144 18 H 6.098046 6.739802 5.869161 4.691663 2.355920 19 C 3.626476 4.709751 5.734951 6.722531 6.117666 20 C 4.558517 5.917685 6.919573 7.666145 6.650931 21 H 4.607457 6.008054 6.746786 7.210698 5.944524 22 H 4.587145 6.107611 7.402812 8.355105 7.447560 23 H 5.560412 6.810320 7.713882 8.335179 7.195745 24 C 4.336260 4.949388 5.467837 6.178050 5.590777 25 H 5.373707 5.992619 6.484004 7.061458 6.315280 26 H 4.171006 4.422708 4.956416 5.920607 5.769348 27 H 4.449826 5.019255 5.112036 5.424667 4.579099 28 H 2.801457 3.942345 5.337237 6.683200 6.414388 29 Br 5.248640 6.073923 7.544439 8.923816 8.631151 16 17 18 19 20 16 H 0.000000 17 H 1.746876 0.000000 18 H 1.778119 1.771903 0.000000 19 C 4.442497 3.805619 5.371104 0.000000 20 C 4.222590 3.738753 5.381660 1.490978 0.000000 21 H 3.211304 2.910895 4.465756 2.102283 1.093404 22 H 4.819145 4.640466 6.181437 2.141245 1.088272 23 H 4.841713 4.064006 5.801044 2.135466 1.091037 24 C 4.654942 3.535745 5.082024 1.491640 2.588910 25 H 5.281314 3.962945 5.608579 2.130996 2.797903 26 H 5.376727 4.323202 5.688332 2.145812 3.498244 27 H 3.837014 2.581330 4.045361 2.122343 2.945378 28 H 4.889114 4.529927 5.927033 1.069051 2.220461 29 Br 7.087575 6.324882 7.976747 2.682012 3.207952 21 22 23 24 25 21 H 0.000000 22 H 1.774624 0.000000 23 H 1.783232 1.770982 0.000000 24 C 2.965412 3.488122 2.774613 0.000000 25 H 3.297096 3.722958 2.540509 1.090767 0.000000 26 H 3.939237 4.256670 3.742532 1.088273 1.768725 27 H 2.913509 3.942897 3.198638 1.094057 1.772755 28 H 2.808004 2.429576 3.014966 2.229218 2.997686 29 Br 4.269313 3.232827 3.153688 3.199979 3.077090 26 27 28 29 26 H 0.000000 27 H 1.771804 0.000000 28 H 2.439803 2.866380 0.000000 29 Br 3.286479 4.263025 2.685344 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640942 2.455678 0.051331 2 6 0 -2.843708 0.968357 -0.068079 3 6 0 -3.984656 0.442666 -0.665043 4 6 0 -4.191913 -0.932094 -0.755538 5 6 0 -3.232060 -1.791619 -0.223198 6 6 0 -2.078455 -1.311849 0.386453 7 6 0 -1.851121 0.096442 0.479228 8 8 0 -0.795130 0.587754 1.062821 9 6 0 -1.060236 -2.252019 0.973147 10 1 0 -0.139855 -2.285359 0.380476 11 1 0 -0.767794 -1.929527 1.976129 12 1 0 -1.453280 -3.270664 1.028796 13 1 0 -3.387455 -2.866440 -0.278875 14 1 0 -5.085293 -1.326336 -1.227108 15 1 0 -4.729289 1.124698 -1.068853 16 1 0 -2.495513 2.749519 1.095542 17 1 0 -1.745031 2.789091 -0.481413 18 1 0 -3.499306 3.001219 -0.350403 19 6 0 1.227971 0.506780 0.178171 20 6 0 1.608341 1.789786 0.835614 21 1 0 0.689538 2.342229 1.050416 22 1 0 2.139006 1.613010 1.769145 23 1 0 2.244575 2.384740 0.178653 24 6 0 0.821478 0.484042 -1.256834 25 1 0 1.535676 1.045533 -1.860507 26 1 0 0.767171 -0.532424 -1.641782 27 1 0 -0.162974 0.949505 -1.362482 28 1 0 1.230800 -0.396657 0.749715 29 35 0 3.730625 -0.366606 -0.230615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1243348 0.2328220 0.2089779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.4608134007 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000274 0.000007 0.000109 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) = -3078.38637773 A.U. after 10 cycles NFock= 10 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 0.000000146 0.000002358 -0.000007730 2 6 -0.000030469 0.000046944 0.000000051 3 6 0.000005189 0.000005106 0.000012271 4 6 -0.000004265 -0.000020448 -0.000012656 5 6 -0.000010889 0.000022472 0.000011248 6 6 0.000009415 -0.000025046 0.000019842 7 6 0.000049581 0.000010148 -0.000031858 8 8 -0.000062958 0.000008383 -0.000009488 9 6 -0.000002472 -0.000014699 0.000003793 10 1 0.000008396 0.000002169 -0.000000019 11 1 0.000000009 0.000008968 -0.000006007 12 1 -0.000000329 -0.000004165 0.000001187 13 1 0.000000351 -0.000003144 0.000001145 14 1 -0.000001366 -0.000004541 -0.000000568 15 1 -0.000002167 0.000001419 -0.000000992 16 1 0.000007693 -0.000012049 -0.000005214 17 1 -0.000005562 -0.000009224 0.000006565 18 1 -0.000000967 0.000002764 -0.000001344 19 6 0.000054504 -0.000059838 0.000005288 20 6 -0.000019567 0.000008420 -0.000020997 21 1 0.000008335 -0.000018090 0.000023339 22 1 -0.000007589 0.000012615 -0.000000161 23 1 0.000006076 -0.000001405 -0.000004580 24 6 -0.000008071 0.000016025 0.000005513 25 1 -0.000002368 0.000001763 0.000005916 26 1 0.000002807 -0.000001313 0.000000949 27 1 0.000001271 0.000007847 0.000000679 28 1 0.000011256 -0.000008772 0.000029926 29 35 -0.000005990 0.000025334 -0.000026098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062958 RMS 0.000017310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026986 RMS 0.000009028 Search for a saddle point. Step number 23 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 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 --- -0.01066 0.00096 0.00114 0.00248 0.00505 Eigenvalues --- 0.01036 0.01144 0.01482 0.01587 0.01765 Eigenvalues --- 0.01968 0.02120 0.02160 0.02178 0.02185 Eigenvalues --- 0.02262 0.02310 0.02537 0.02585 0.03695 Eigenvalues --- 0.04316 0.04809 0.05008 0.05311 0.06381 Eigenvalues --- 0.06745 0.07063 0.07098 0.07110 0.07134 Eigenvalues --- 0.08036 0.09167 0.10912 0.11189 0.12090 Eigenvalues --- 0.15977 0.15982 0.15986 0.15987 0.15990 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16050 0.17176 0.22074 0.23476 Eigenvalues --- 0.24816 0.24977 0.24985 0.25742 0.29939 Eigenvalues --- 0.31023 0.31665 0.31837 0.32098 0.33973 Eigenvalues --- 0.34090 0.34265 0.34288 0.34318 0.34412 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35007 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38627 Eigenvalues --- 0.39713 0.43907 0.45003 0.46543 0.46953 Eigenvalues --- 0.66027 Eigenvectors required to have negative eigenvalues: R16 R25 D74 D72 D73 1 -0.45378 0.45330 0.28206 0.28030 0.26271 D60 D62 D61 D58 D59 1 -0.20997 -0.20827 -0.19882 0.13177 0.12233 RFO step: Lambda0=4.469305695D-08 Lambda=-1.01241035D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396551 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84559 0.00001 0.00000 0.00005 0.00005 2.84564 R2 2.06825 0.00001 0.00000 -0.00001 -0.00001 2.06824 R3 2.06805 -0.00001 0.00000 -0.00000 -0.00000 2.06805 R4 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R5 2.62834 0.00001 0.00000 0.00002 0.00002 2.62836 R6 2.70238 -0.00003 0.00000 -0.00001 -0.00001 2.70237 R7 2.63284 -0.00000 0.00000 -0.00001 -0.00001 2.63283 R8 2.05512 -0.00000 0.00000 -0.00000 -0.00000 2.05512 R9 2.63445 0.00000 0.00000 0.00003 0.00003 2.63448 R10 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R11 2.62710 -0.00001 0.00000 -0.00006 -0.00006 2.62704 R12 2.05493 0.00000 0.00000 0.00001 0.00001 2.05494 R13 2.70143 0.00002 0.00000 0.00009 0.00009 2.70152 R14 2.84396 -0.00001 0.00000 -0.00000 -0.00000 2.84396 R15 2.46179 0.00002 0.00000 -0.00007 -0.00007 2.46172 R16 4.17544 -0.00002 0.00000 0.00087 0.00087 4.17631 R17 4.34332 -0.00002 0.00000 0.00002 0.00002 4.34334 R18 4.29741 -0.00000 0.00000 -0.00011 -0.00011 4.29730 R19 2.06964 -0.00000 0.00000 0.00005 0.00005 2.06969 R20 2.06620 -0.00000 0.00000 -0.00007 -0.00007 2.06613 R21 2.06596 0.00000 0.00000 0.00002 0.00002 2.06598 R22 2.81754 0.00002 0.00000 0.00007 0.00007 2.81761 R23 2.81879 0.00001 0.00000 -0.00002 -0.00002 2.81877 R24 2.02021 0.00002 0.00000 0.00003 0.00003 2.02024 R25 5.06827 -0.00000 0.00000 0.00040 0.00040 5.06867 R26 2.06623 -0.00000 0.00000 0.00001 0.00001 2.06625 R27 2.05654 0.00000 0.00000 0.00001 0.00001 2.05655 R28 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 R29 2.06125 -0.00000 0.00000 -0.00000 -0.00000 2.06125 R30 2.05654 0.00000 0.00000 -0.00001 -0.00001 2.05653 R31 2.06747 -0.00000 0.00000 0.00002 0.00002 2.06749 R32 5.07457 0.00002 0.00000 0.00129 0.00129 5.07586 A1 1.93770 0.00000 0.00000 -0.00009 -0.00009 1.93761 A2 1.95256 -0.00001 0.00000 0.00014 0.00014 1.95269 A3 1.93684 0.00000 0.00000 -0.00001 -0.00001 1.93683 A4 1.84822 0.00000 0.00000 0.00004 0.00004 1.84826 A5 1.89744 -0.00001 0.00000 0.00007 0.00007 1.89751 A6 1.88786 0.00000 0.00000 -0.00015 -0.00015 1.88771 A7 2.11509 -0.00000 0.00000 -0.00003 -0.00003 2.11506 A8 2.06964 0.00001 0.00000 0.00007 0.00007 2.06971 A9 2.09810 -0.00001 0.00000 -0.00005 -0.00005 2.09805 A10 2.12100 0.00000 0.00000 0.00001 0.00001 2.12101 A11 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A12 2.08616 -0.00000 0.00000 -0.00001 -0.00001 2.08615 A13 2.07276 0.00001 0.00000 0.00007 0.00007 2.07283 A14 2.10544 -0.00000 0.00000 -0.00005 -0.00005 2.10539 A15 2.10497 -0.00000 0.00000 -0.00002 -0.00002 2.10495 A16 2.12471 -0.00001 0.00000 -0.00010 -0.00010 2.12461 A17 2.08456 0.00001 0.00000 0.00003 0.00003 2.08460 A18 2.07390 0.00001 0.00000 0.00006 0.00006 2.07396 A19 2.09486 0.00000 0.00000 0.00006 0.00006 2.09492 A20 2.11390 -0.00000 0.00000 0.00011 0.00011 2.11401 A21 2.07435 -0.00000 0.00000 -0.00016 -0.00016 2.07418 A22 2.05492 0.00000 0.00000 0.00000 0.00000 2.05493 A23 2.09918 -0.00001 0.00000 0.00021 0.00021 2.09939 A24 2.12883 0.00001 0.00000 -0.00020 -0.00020 2.12863 A25 2.15199 -0.00001 0.00000 -0.00149 -0.00149 2.15050 A26 2.51340 -0.00000 0.00000 -0.00162 -0.00163 2.51178 A27 2.09117 -0.00001 0.00000 -0.00009 -0.00009 2.09109 A28 0.96959 0.00000 0.00000 -0.00003 -0.00003 0.96956 A29 1.32248 0.00001 0.00000 -0.00036 -0.00036 1.32212 A30 1.95695 -0.00001 0.00000 -0.00028 -0.00028 1.95667 A31 1.93297 -0.00000 0.00000 -0.00008 -0.00008 1.93289 A32 1.93765 0.00000 0.00000 0.00011 0.00011 1.93776 A33 1.85523 0.00000 0.00000 0.00002 0.00002 1.85525 A34 1.87686 0.00000 0.00000 0.00003 0.00003 1.87689 A35 1.90105 0.00000 0.00000 0.00021 0.00021 1.90126 A36 1.59631 0.00000 0.00000 0.00018 0.00018 1.59649 A37 1.70744 0.00000 0.00000 0.00052 0.00052 1.70796 A38 2.75805 0.00002 0.00000 -0.00002 -0.00002 2.75803 A39 2.10232 0.00001 0.00000 0.00044 0.00044 2.10276 A40 2.08379 0.00001 0.00000 -0.00008 -0.00008 2.08371 A41 1.68039 -0.00001 0.00000 -0.00037 -0.00037 1.68002 A42 2.09690 -0.00001 0.00000 -0.00036 -0.00036 2.09654 A43 1.67367 -0.00001 0.00000 -0.00047 -0.00047 1.67320 A44 1.88286 -0.00001 0.00000 0.00015 0.00015 1.88301 A45 1.94214 -0.00000 0.00000 -0.00010 -0.00010 1.94204 A46 1.93104 0.00001 0.00000 0.00006 0.00006 1.93110 A47 1.90002 0.00001 0.00000 -0.00008 -0.00008 1.89994 A48 1.91007 -0.00000 0.00000 0.00005 0.00005 1.91012 A49 1.89732 -0.00000 0.00000 -0.00007 -0.00007 1.89725 A50 1.72965 0.00001 0.00000 0.00067 0.00067 1.73032 A51 1.92426 -0.00000 0.00000 0.00009 0.00009 1.92434 A52 1.94779 -0.00000 0.00000 -0.00015 -0.00015 1.94765 A53 1.90882 0.00001 0.00000 0.00024 0.00024 1.90906 A54 1.89411 -0.00000 0.00000 -0.00001 -0.00001 1.89410 A55 1.89307 -0.00000 0.00000 -0.00003 -0.00003 1.89303 A56 1.89475 -0.00000 0.00000 -0.00014 -0.00014 1.89460 A57 2.63571 -0.00003 0.00000 0.00006 0.00006 2.63577 D1 2.14570 -0.00001 0.00000 0.00241 0.00241 2.14811 D2 -0.96714 -0.00001 0.00000 0.00287 0.00287 -0.96427 D3 -2.07689 -0.00001 0.00000 0.00249 0.00249 -2.07440 D4 1.09345 -0.00001 0.00000 0.00295 0.00295 1.09640 D5 0.03337 -0.00001 0.00000 0.00239 0.00239 0.03577 D6 -3.07947 -0.00000 0.00000 0.00285 0.00285 -3.07662 D7 -3.11904 0.00001 0.00000 0.00078 0.00078 -3.11826 D8 0.02239 0.00000 0.00000 0.00031 0.00031 0.02270 D9 -0.00666 0.00001 0.00000 0.00032 0.00032 -0.00635 D10 3.13476 -0.00000 0.00000 -0.00015 -0.00015 3.13461 D11 3.11401 -0.00000 0.00000 -0.00057 -0.00057 3.11344 D12 -0.00400 -0.00001 0.00000 -0.00092 -0.00092 -0.00492 D13 0.00088 -0.00000 0.00000 -0.00012 -0.00012 0.00075 D14 -3.11714 -0.00000 0.00000 -0.00047 -0.00047 -3.11760 D15 0.00858 -0.00001 0.00000 -0.00045 -0.00045 0.00813 D16 -3.13791 -0.00001 0.00000 -0.00032 -0.00032 -3.13822 D17 -3.13285 -0.00000 0.00000 0.00002 0.00002 -3.13283 D18 0.00385 0.00000 0.00000 0.00016 0.00016 0.00401 D19 -0.00479 0.00001 0.00000 0.00041 0.00041 -0.00439 D20 3.13093 0.00000 0.00000 0.00011 0.00011 3.13104 D21 -3.14149 0.00000 0.00000 0.00027 0.00027 -3.14123 D22 -0.00577 -0.00000 0.00000 -0.00003 -0.00003 -0.00580 D23 -0.00084 -0.00000 0.00000 -0.00022 -0.00022 -0.00106 D24 3.12695 -0.00000 0.00000 0.00029 0.00029 3.12724 D25 -3.13660 0.00000 0.00000 0.00007 0.00007 -3.13653 D26 -0.00881 0.00000 0.00000 0.00058 0.00058 -0.00823 D27 0.00279 -0.00000 0.00000 0.00007 0.00007 0.00286 D28 3.12038 -0.00000 0.00000 0.00043 0.00043 3.12081 D29 -3.12531 0.00000 0.00000 -0.00043 -0.00043 -3.12574 D30 -0.00773 0.00000 0.00000 -0.00007 -0.00007 -0.00779 D31 1.89800 -0.00000 0.00000 -0.00379 -0.00379 1.89421 D32 -2.31603 -0.00001 0.00000 -0.00400 -0.00400 -2.32003 D33 -0.20179 -0.00000 0.00000 -0.00372 -0.00372 -0.20551 D34 -1.25723 -0.00001 0.00000 -0.00329 -0.00329 -1.26052 D35 0.81192 -0.00001 0.00000 -0.00350 -0.00350 0.80842 D36 2.92616 -0.00000 0.00000 -0.00322 -0.00322 2.92294 D37 -1.89196 0.00003 0.00000 0.00615 0.00614 -1.88581 D38 -0.57097 0.00002 0.00000 0.00370 0.00370 -0.56727 D39 -2.45376 0.00003 0.00000 0.00625 0.00625 -2.44751 D40 1.27424 0.00003 0.00000 0.00578 0.00578 1.28002 D41 2.59523 0.00002 0.00000 0.00333 0.00333 2.59856 D42 0.71244 0.00002 0.00000 0.00589 0.00589 0.71832 D43 2.59746 -0.00000 0.00000 -0.00255 -0.00255 2.59491 D44 0.48532 -0.00001 0.00000 -0.00309 -0.00309 0.48223 D45 -1.75136 -0.00001 0.00000 -0.00313 -0.00313 -1.75449 D46 0.21807 -0.00000 0.00000 -0.00099 -0.00099 0.21708 D47 -1.89407 -0.00001 0.00000 -0.00153 -0.00153 -1.89560 D48 2.15244 -0.00001 0.00000 -0.00157 -0.00157 2.15087 D49 -2.06377 0.00001 0.00000 0.00331 0.00331 -2.06046 D50 -0.30331 -0.00000 0.00000 0.00136 0.00136 -0.30195 D51 0.05827 0.00000 0.00000 0.00174 0.00174 0.06001 D52 1.96209 -0.00000 0.00000 -0.00268 -0.00269 1.95941 D53 -0.56444 0.00000 0.00000 -0.00046 -0.00046 -0.56490 D54 -0.40505 0.00000 0.00000 0.00190 0.00190 -0.40315 D55 1.67806 0.00001 0.00000 0.00183 0.00183 1.67989 D56 -2.49390 0.00001 0.00000 0.00172 0.00172 -2.49219 D57 1.33969 0.00001 0.00000 0.00268 0.00268 1.34237 D58 -2.86039 0.00001 0.00000 0.00261 0.00261 -2.85778 D59 -0.74916 0.00001 0.00000 0.00249 0.00249 -0.74667 D60 -1.78158 -0.00000 0.00000 0.00232 0.00232 -1.77926 D61 0.30152 0.00000 0.00000 0.00225 0.00225 0.30377 D62 2.41275 0.00000 0.00000 0.00213 0.00213 2.41488 D63 3.09610 -0.00001 0.00000 0.00199 0.00199 3.09809 D64 -1.10398 -0.00001 0.00000 0.00192 0.00192 -1.10206 D65 1.00725 -0.00001 0.00000 0.00181 0.00181 1.00905 D66 2.51907 -0.00000 0.00000 -0.00327 -0.00327 2.51580 D67 -1.65778 -0.00000 0.00000 -0.00332 -0.00332 -1.66110 D68 0.43901 -0.00000 0.00000 -0.00344 -0.00344 0.43558 D69 0.83734 -0.00001 0.00000 -0.00390 -0.00390 0.83344 D70 2.94368 -0.00001 0.00000 -0.00395 -0.00395 2.93973 D71 -1.24272 -0.00001 0.00000 -0.00406 -0.00406 -1.24678 D72 -2.32473 0.00001 0.00000 -0.00353 -0.00353 -2.32826 D73 -0.21839 0.00000 0.00000 -0.00358 -0.00358 -0.22197 D74 1.87840 0.00000 0.00000 -0.00369 -0.00369 1.87471 D75 -0.92284 0.00001 0.00000 -0.00327 -0.00327 -0.92611 D76 1.18349 0.00001 0.00000 -0.00331 -0.00331 1.18018 D77 -3.00291 0.00001 0.00000 -0.00343 -0.00343 -3.00633 D78 3.08315 -0.00000 0.00000 -0.00019 -0.00019 3.08296 D79 0.39362 -0.00000 0.00000 -0.00172 -0.00172 0.39191 D80 -1.71602 -0.00000 0.00000 -0.00163 -0.00163 -1.71764 D81 2.49570 -0.00000 0.00000 -0.00153 -0.00153 2.49417 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.016379 0.001800 NO RMS Displacement 0.003968 0.001200 NO Predicted change in Energy=-4.838474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149040 -0.017692 -0.008459 2 6 0 0.099304 -0.013366 1.496559 3 6 0 1.261192 -0.103402 2.255784 4 6 0 1.221467 -0.127675 3.648238 5 6 0 -0.017285 -0.069528 4.285143 6 6 0 -1.204922 0.016715 3.567750 7 6 0 -1.176859 0.049199 2.138811 8 8 0 -2.267545 0.106609 1.428811 9 6 0 -2.535849 0.060270 4.268914 10 1 0 -3.000753 1.050165 4.209724 11 1 0 -3.239803 -0.637428 3.807309 12 1 0 -2.429884 -0.191165 5.327588 13 1 0 -0.061646 -0.097713 5.371299 14 1 0 2.136675 -0.195051 4.225978 15 1 0 2.220337 -0.156412 1.745946 16 1 0 -0.459924 -0.829165 -0.418988 17 1 0 -0.256931 0.905846 -0.432602 18 1 0 1.175942 -0.134205 -0.365795 19 6 0 -3.504181 1.929953 1.254800 20 6 0 -3.920118 1.562221 -0.128995 21 1 0 -3.164303 0.886490 -0.538483 22 1 0 -4.883025 1.055116 -0.130195 23 1 0 -3.991852 2.450785 -0.758019 24 6 0 -2.422350 2.932229 1.478497 25 1 0 -2.593093 3.816052 0.862482 26 1 0 -2.372276 3.241583 2.520669 27 1 0 -1.459161 2.495447 1.198365 28 1 0 -3.976026 1.454790 2.088157 29 35 0 -5.538640 3.610723 1.734704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505846 0.000000 3 C 2.524089 1.390868 0.000000 4 C 3.812300 2.429411 1.393232 0.000000 5 C 4.297135 2.791585 2.398739 1.394107 0.000000 6 C 3.824091 2.447804 2.795962 2.432013 1.390170 7 C 2.524529 1.430032 2.445621 2.839299 2.442427 8 O 2.814441 2.370856 3.630423 4.141732 3.640512 9 C 5.050804 3.825625 4.300814 3.812871 2.521959 10 H 5.371646 4.254729 4.828330 4.419243 3.187551 11 H 5.140858 4.108364 4.790759 4.493115 3.306881 12 H 5.929109 4.594038 4.802887 4.019528 2.630992 13 H 5.384477 3.878999 3.384725 2.148538 1.087427 14 H 4.681090 3.410809 2.157900 1.084403 2.158425 15 H 2.717987 2.140430 1.087523 2.148787 3.385561 16 H 1.094467 2.155825 3.262419 4.456623 4.785585 17 H 1.094364 2.166453 3.248184 4.461735 4.823474 18 H 1.093523 2.154557 2.623146 4.014296 4.801999 19 C 4.328414 4.101225 5.276863 5.682792 5.033821 20 C 4.366772 4.613096 5.942006 6.599934 6.113863 21 H 3.475156 3.949971 5.326614 6.147531 5.838241 22 H 5.146592 5.348980 6.692269 7.276013 6.665993 23 H 4.878750 5.281356 6.572773 7.296728 6.898017 24 C 4.186302 3.877577 4.836085 5.229550 4.761528 25 H 4.793269 4.723929 5.670884 6.153396 5.783349 26 H 4.834914 4.213336 4.945824 5.053543 4.429764 27 H 3.218478 2.968481 3.908001 4.479778 4.264540 28 H 4.855942 4.371932 5.466673 5.652608 4.777230 29 Br 6.968050 6.706501 7.765563 7.958410 7.108752 6 7 8 9 10 6 C 0.000000 7 C 1.429584 0.000000 8 O 2.390044 1.302686 0.000000 9 C 1.504956 2.526720 2.853124 0.000000 10 H 2.169138 2.935508 3.026776 1.095232 0.000000 11 H 2.150821 2.740636 2.675095 1.093349 1.751300 12 H 2.154245 3.434552 3.913500 1.093270 1.765336 13 H 2.138448 3.422611 4.522272 2.713280 3.362325 14 H 3.412386 3.923701 5.226116 4.679691 5.286207 15 H 3.883471 3.426012 4.506755 5.388286 5.897950 16 H 4.143020 2.797830 2.749096 5.203555 5.604701 17 H 4.206193 2.862215 2.854156 5.292704 5.394495 18 H 4.600442 3.441273 3.890527 5.941021 6.307368 19 C 3.781112 3.120119 2.210008 3.676719 3.123947 20 C 4.840124 3.867512 2.697511 4.849088 4.464518 21 H 4.632152 3.437862 2.298398 4.918196 4.753841 22 H 5.318037 4.460485 3.189185 5.084398 4.730525 23 H 5.692447 4.699300 3.640140 5.753656 5.255710 24 C 3.787787 3.209226 2.830294 4.005928 3.366944 25 H 4.866257 4.221838 3.766521 5.070794 4.361232 26 H 3.585926 3.430183 3.321323 3.633713 2.837288 27 H 3.438421 2.635956 2.532417 4.064187 3.678808 28 H 3.454891 3.132665 2.274035 2.962178 2.369795 29 Br 5.920986 5.645609 4.803380 5.295724 4.372992 11 12 13 14 15 11 H 0.000000 12 H 1.779428 0.000000 13 H 3.583021 2.370484 0.000000 14 H 5.410868 4.697554 2.480695 0.000000 15 H 5.856085 5.869747 4.284166 2.481744 0.000000 16 H 5.062221 6.108266 5.849878 5.359117 3.510461 17 H 5.408888 6.253395 5.893262 5.351980 3.465735 18 H 6.096461 6.739424 5.869174 4.691598 2.355993 19 C 3.629965 4.716021 5.736553 6.720327 6.112631 20 C 4.560238 5.921947 6.920724 7.664106 6.646374 21 H 4.605859 6.009284 6.746900 7.209035 5.941432 22 H 4.590078 6.112160 7.405480 8.355557 7.446171 23 H 5.562810 6.815736 7.714266 8.330637 7.187392 24 C 4.339821 4.956929 5.468764 6.173592 5.582632 25 H 5.378078 6.001799 6.484999 7.054981 6.303181 26 H 4.177891 4.434622 4.961451 5.920233 5.765298 27 H 4.448840 5.021022 5.107926 5.416203 4.568469 28 H 2.806222 3.948878 5.339631 6.682617 6.411552 29 Br 5.256152 6.085026 7.548165 8.921929 8.625147 16 17 18 19 20 16 H 0.000000 17 H 1.746899 0.000000 18 H 1.778160 1.771806 0.000000 19 C 4.436418 3.800099 5.365690 0.000000 20 C 4.216131 3.733891 5.376222 1.491013 0.000000 21 H 3.204905 2.909364 4.461991 2.102426 1.093411 22 H 4.816403 4.638370 6.179083 2.141205 1.088277 23 H 4.831928 4.054919 5.791555 2.135539 1.091038 24 C 4.647543 3.528111 5.074657 1.491629 2.589259 25 H 5.269783 3.950215 5.596322 2.131048 2.797101 26 H 5.373049 4.318815 5.684846 2.145695 3.498112 27 H 3.829798 2.575314 4.037999 2.122516 2.947728 28 H 4.885202 4.526283 5.923644 1.069066 2.220457 29 Br 7.081268 6.317438 7.970082 2.682223 3.207702 21 22 23 24 25 21 H 0.000000 22 H 1.774581 0.000000 23 H 1.783270 1.770945 0.000000 24 C 2.967112 3.488031 2.774370 0.000000 25 H 3.297168 3.721822 2.538996 1.090766 0.000000 26 H 3.941089 4.255770 3.741414 1.088269 1.768717 27 H 2.917686 3.944929 3.200617 1.094068 1.772743 28 H 2.807329 2.429706 3.015456 2.228996 2.998390 29 Br 4.269227 3.230914 3.154628 3.199572 3.078828 26 27 28 29 26 H 0.000000 27 H 1.771718 0.000000 28 H 2.439613 2.865189 0.000000 29 Br 3.283271 4.263056 2.686027 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.633740 2.456806 0.052540 2 6 0 -2.839654 0.970040 -0.068698 3 6 0 -3.980191 0.447560 -0.669283 4 6 0 -4.190897 -0.926606 -0.760731 5 6 0 -3.234794 -1.788948 -0.226159 6 6 0 -2.081770 -1.312424 0.387056 7 6 0 -1.850964 0.095269 0.481084 8 8 0 -0.795108 0.583270 1.067611 9 6 0 -1.067329 -2.255356 0.975854 10 1 0 -0.146943 -2.293032 0.383399 11 1 0 -0.773975 -1.931972 1.978240 12 1 0 -1.464099 -3.272472 1.033173 13 1 0 -3.392913 -2.863332 -0.282681 14 1 0 -5.084047 -1.318264 -1.234880 15 1 0 -4.721943 1.131699 -1.074824 16 1 0 -2.488101 2.749009 1.097176 17 1 0 -1.736980 2.789073 -0.479488 18 1 0 -3.490768 3.004652 -0.348908 19 6 0 1.227493 0.504963 0.180430 20 6 0 1.608626 1.786264 0.840827 21 1 0 0.690043 2.337380 1.059970 22 1 0 2.141965 1.606916 1.772348 23 1 0 2.242689 2.383763 0.184076 24 6 0 0.820221 0.485201 -1.254385 25 1 0 1.532020 1.051039 -1.856830 26 1 0 0.769355 -0.530313 -1.642293 27 1 0 -0.166004 0.947324 -1.358256 28 1 0 1.230630 -0.399887 0.749762 29 35 0 3.730226 -0.366696 -0.232917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1230613 0.2328732 0.2090824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.4724424421 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000729 0.000067 0.000355 Ang= -0.09 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) = -3078.38637822 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 0.000001745 0.000011230 -0.000003935 2 6 -0.000030813 0.000017302 -0.000001583 3 6 0.000011763 -0.000035924 0.000019253 4 6 0.000006004 0.000018838 -0.000016511 5 6 -0.000013015 -0.000023346 0.000000708 6 6 0.000000719 -0.000007419 0.000008201 7 6 0.000048525 0.000023811 -0.000030845 8 8 -0.000052812 0.000010983 0.000005013 9 6 -0.000001131 -0.000002110 -0.000003917 10 1 -0.000006529 0.000004360 -0.000006655 11 1 0.000001968 0.000002314 -0.000001947 12 1 0.000001661 0.000001501 -0.000000997 13 1 0.000001795 -0.000001119 -0.000001598 14 1 0.000001175 0.000001323 0.000001117 15 1 -0.000000673 0.000001844 0.000001361 16 1 0.000011942 -0.000007850 0.000003849 17 1 -0.000011057 -0.000004564 -0.000002084 18 1 -0.000000147 0.000004722 0.000000034 19 6 0.000024516 -0.000011828 0.000000750 20 6 -0.000014076 -0.000001421 -0.000017092 21 1 0.000013468 -0.000007910 0.000029970 22 1 -0.000004899 0.000011166 0.000001931 23 1 0.000007918 -0.000000921 -0.000003858 24 6 -0.000009211 0.000008957 -0.000001919 25 1 -0.000003007 0.000001245 0.000004973 26 1 0.000003395 -0.000003902 0.000001728 27 1 0.000004938 0.000002520 -0.000000971 28 1 0.000007708 -0.000028205 0.000038961 29 35 -0.000001871 0.000014402 -0.000023936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052812 RMS 0.000014418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034668 RMS 0.000007727 Search for a saddle point. Step number 24 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 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 --- -0.01065 0.00096 0.00133 0.00191 0.00408 Eigenvalues --- 0.01039 0.01120 0.01483 0.01588 0.01766 Eigenvalues --- 0.01950 0.02122 0.02160 0.02178 0.02185 Eigenvalues --- 0.02262 0.02314 0.02537 0.02546 0.03689 Eigenvalues --- 0.04316 0.04808 0.05007 0.05311 0.06375 Eigenvalues --- 0.06725 0.07063 0.07098 0.07110 0.07133 Eigenvalues --- 0.08032 0.09147 0.10910 0.11176 0.12066 Eigenvalues --- 0.15976 0.15981 0.15986 0.15987 0.15990 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16051 0.17176 0.22073 0.23474 Eigenvalues --- 0.24815 0.24979 0.24986 0.25751 0.29934 Eigenvalues --- 0.31021 0.31664 0.31836 0.32094 0.33973 Eigenvalues --- 0.34090 0.34264 0.34289 0.34318 0.34412 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35006 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38631 Eigenvalues --- 0.39698 0.43899 0.45002 0.46539 0.46952 Eigenvalues --- 0.66021 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 0.45698 -0.45081 0.28304 0.28136 0.26356 D60 D62 D61 D58 D59 1 -0.20359 -0.20274 -0.19270 0.13990 0.12985 RFO step: Lambda0=7.225369513D-10 Lambda=-5.27149355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210443 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 0.00000 0.00000 0.00001 0.00001 2.84564 R2 2.06824 -0.00000 0.00000 0.00003 0.00003 2.06828 R3 2.06805 0.00000 0.00000 -0.00004 -0.00004 2.06801 R4 2.06646 -0.00000 0.00000 -0.00001 -0.00001 2.06645 R5 2.62836 0.00002 0.00000 0.00003 0.00003 2.62839 R6 2.70237 -0.00002 0.00000 -0.00003 -0.00003 2.70234 R7 2.63283 -0.00001 0.00000 0.00000 0.00000 2.63283 R8 2.05512 -0.00000 0.00000 -0.00001 -0.00001 2.05511 R9 2.63448 0.00001 0.00000 -0.00000 -0.00000 2.63448 R10 2.04922 0.00000 0.00000 0.00000 0.00000 2.04923 R11 2.62704 -0.00001 0.00000 0.00001 0.00001 2.62705 R12 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05493 R13 2.70152 -0.00001 0.00000 -0.00008 -0.00008 2.70145 R14 2.84396 -0.00000 0.00000 -0.00002 -0.00002 2.84394 R15 2.46172 0.00000 0.00000 0.00002 0.00002 2.46174 R16 4.17631 -0.00001 0.00000 0.00005 0.00005 4.17636 R17 4.34334 -0.00002 0.00000 -0.00104 -0.00104 4.34231 R18 4.29730 -0.00000 0.00000 0.00024 0.00024 4.29754 R19 2.06969 0.00001 0.00000 0.00002 0.00002 2.06971 R20 2.06613 -0.00000 0.00000 -0.00001 -0.00001 2.06612 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.81761 0.00001 0.00000 -0.00002 -0.00002 2.81759 R23 2.81877 0.00000 0.00000 -0.00000 -0.00000 2.81877 R24 2.02024 0.00003 0.00000 0.00008 0.00008 2.02032 R25 5.06867 -0.00001 0.00000 0.00047 0.00047 5.06914 R26 2.06625 -0.00000 0.00000 -0.00005 -0.00005 2.06620 R27 2.05655 -0.00000 0.00000 0.00001 0.00001 2.05655 R28 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 R29 2.06125 -0.00000 0.00000 -0.00001 -0.00001 2.06124 R30 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R31 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 R32 5.07586 0.00002 0.00000 0.00120 0.00120 5.07706 A1 1.93761 -0.00001 0.00000 -0.00001 -0.00001 1.93760 A2 1.95269 0.00000 0.00000 0.00007 0.00007 1.95276 A3 1.93683 -0.00000 0.00000 -0.00001 -0.00001 1.93682 A4 1.84826 0.00000 0.00000 -0.00003 -0.00003 1.84822 A5 1.89751 -0.00000 0.00000 -0.00014 -0.00014 1.89737 A6 1.88771 0.00000 0.00000 0.00012 0.00012 1.88783 A7 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A8 2.06971 0.00001 0.00000 0.00004 0.00004 2.06974 A9 2.09805 -0.00001 0.00000 -0.00004 -0.00004 2.09800 A10 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A11 2.07603 0.00000 0.00000 0.00002 0.00002 2.07605 A12 2.08615 -0.00000 0.00000 -0.00002 -0.00002 2.08613 A13 2.07283 0.00000 0.00000 0.00002 0.00002 2.07285 A14 2.10539 -0.00000 0.00000 -0.00001 -0.00001 2.10538 A15 2.10495 -0.00000 0.00000 -0.00001 -0.00001 2.10495 A16 2.12461 -0.00000 0.00000 -0.00004 -0.00004 2.12458 A17 2.08460 0.00000 0.00000 0.00001 0.00001 2.08461 A18 2.07396 0.00000 0.00000 0.00003 0.00003 2.07399 A19 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A20 2.11401 0.00002 0.00000 0.00008 0.00008 2.11409 A21 2.07418 -0.00002 0.00000 -0.00009 -0.00009 2.07409 A22 2.05493 0.00001 0.00000 0.00005 0.00005 2.05498 A23 2.09939 0.00003 0.00000 0.00012 0.00012 2.09951 A24 2.12863 -0.00003 0.00000 -0.00018 -0.00018 2.12845 A25 2.15050 -0.00000 0.00000 -0.00117 -0.00117 2.14933 A26 2.51178 -0.00000 0.00000 0.00037 0.00037 2.51215 A27 2.09109 -0.00001 0.00000 -0.00074 -0.00074 2.09035 A28 0.96956 0.00000 0.00000 0.00016 0.00016 0.96972 A29 1.32212 0.00001 0.00000 -0.00026 -0.00027 1.32185 A30 1.95667 0.00000 0.00000 -0.00003 -0.00003 1.95665 A31 1.93289 -0.00000 0.00000 -0.00002 -0.00002 1.93287 A32 1.93776 -0.00000 0.00000 -0.00000 -0.00000 1.93776 A33 1.85525 -0.00000 0.00000 -0.00005 -0.00005 1.85520 A34 1.87689 0.00000 0.00000 0.00004 0.00004 1.87694 A35 1.90126 0.00000 0.00000 0.00005 0.00005 1.90131 A36 1.59649 0.00000 0.00000 0.00019 0.00019 1.59668 A37 1.70796 -0.00000 0.00000 -0.00000 -0.00000 1.70796 A38 2.75803 0.00001 0.00000 0.00047 0.00047 2.75850 A39 2.10276 0.00000 0.00000 0.00022 0.00022 2.10298 A40 2.08371 0.00001 0.00000 -0.00006 -0.00006 2.08366 A41 1.68002 -0.00001 0.00000 -0.00038 -0.00038 1.67965 A42 2.09654 -0.00001 0.00000 -0.00015 -0.00015 2.09638 A43 1.67320 -0.00001 0.00000 -0.00033 -0.00033 1.67287 A44 1.88301 -0.00001 0.00000 0.00012 0.00012 1.88312 A45 1.94204 -0.00000 0.00000 -0.00009 -0.00009 1.94194 A46 1.93110 0.00001 0.00000 0.00004 0.00004 1.93113 A47 1.89994 0.00001 0.00000 0.00002 0.00002 1.89996 A48 1.91012 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A49 1.89725 -0.00000 0.00000 -0.00007 -0.00007 1.89718 A50 1.73032 0.00001 0.00000 0.00083 0.00083 1.73115 A51 1.92434 -0.00000 0.00000 -0.00003 -0.00003 1.92431 A52 1.94765 -0.00000 0.00000 -0.00006 -0.00006 1.94758 A53 1.90906 0.00001 0.00000 0.00015 0.00015 1.90922 A54 1.89410 0.00000 0.00000 -0.00003 -0.00003 1.89408 A55 1.89303 -0.00000 0.00000 0.00002 0.00002 1.89306 A56 1.89460 -0.00000 0.00000 -0.00005 -0.00005 1.89455 A57 2.63577 -0.00003 0.00000 -0.00040 -0.00040 2.63536 D1 2.14811 -0.00001 0.00000 -0.00330 -0.00330 2.14481 D2 -0.96427 -0.00001 0.00000 -0.00308 -0.00308 -0.96735 D3 -2.07440 -0.00001 0.00000 -0.00331 -0.00331 -2.07771 D4 1.09640 -0.00001 0.00000 -0.00309 -0.00309 1.09331 D5 0.03577 -0.00001 0.00000 -0.00311 -0.00311 0.03265 D6 -3.07662 -0.00001 0.00000 -0.00289 -0.00289 -3.07951 D7 -3.11826 -0.00000 0.00000 0.00004 0.00004 -3.11822 D8 0.02270 0.00000 0.00000 0.00037 0.00037 0.02307 D9 -0.00635 -0.00000 0.00000 -0.00018 -0.00018 -0.00653 D10 3.13461 0.00000 0.00000 0.00015 0.00015 3.13476 D11 3.11344 -0.00000 0.00000 -0.00019 -0.00019 3.11324 D12 -0.00492 0.00000 0.00000 -0.00007 -0.00007 -0.00499 D13 0.00075 0.00000 0.00000 0.00003 0.00003 0.00078 D14 -3.11760 0.00000 0.00000 0.00015 0.00015 -3.11745 D15 0.00813 0.00001 0.00000 0.00039 0.00039 0.00852 D16 -3.13822 0.00000 0.00000 0.00026 0.00026 -3.13796 D17 -3.13283 0.00000 0.00000 0.00007 0.00007 -3.13277 D18 0.00401 -0.00000 0.00000 -0.00007 -0.00007 0.00394 D19 -0.00439 -0.00001 0.00000 -0.00046 -0.00046 -0.00485 D20 3.13104 -0.00000 0.00000 -0.00008 -0.00008 3.13096 D21 -3.14123 -0.00000 0.00000 -0.00033 -0.00033 -3.14155 D22 -0.00580 0.00000 0.00000 0.00005 0.00005 -0.00575 D23 -0.00106 0.00001 0.00000 0.00032 0.00032 -0.00075 D24 3.12724 0.00001 0.00000 0.00044 0.00044 3.12767 D25 -3.13653 -0.00000 0.00000 -0.00006 -0.00006 -3.13659 D26 -0.00823 -0.00000 0.00000 0.00006 0.00006 -0.00817 D27 0.00286 -0.00000 0.00000 -0.00009 -0.00009 0.00277 D28 3.12081 -0.00000 0.00000 -0.00022 -0.00022 3.12059 D29 -3.12574 -0.00000 0.00000 -0.00021 -0.00021 -3.12595 D30 -0.00779 -0.00000 0.00000 -0.00033 -0.00033 -0.00813 D31 1.89421 0.00001 0.00000 0.00088 0.00088 1.89509 D32 -2.32003 0.00000 0.00000 0.00079 0.00079 -2.31924 D33 -0.20551 0.00000 0.00000 0.00085 0.00085 -0.20467 D34 -1.26052 0.00001 0.00000 0.00100 0.00100 -1.25952 D35 0.80842 0.00000 0.00000 0.00091 0.00091 0.80933 D36 2.92294 0.00000 0.00000 0.00096 0.00096 2.92391 D37 -1.88581 0.00001 0.00000 0.00205 0.00205 -1.88376 D38 -0.56727 0.00001 0.00000 0.00099 0.00099 -0.56629 D39 -2.44751 0.00000 0.00000 0.00233 0.00233 -2.44518 D40 1.28002 0.00001 0.00000 0.00218 0.00218 1.28220 D41 2.59856 0.00001 0.00000 0.00111 0.00111 2.59967 D42 0.71832 0.00001 0.00000 0.00245 0.00245 0.72078 D43 2.59491 -0.00000 0.00000 -0.00047 -0.00047 2.59444 D44 0.48223 -0.00001 0.00000 -0.00072 -0.00072 0.48151 D45 -1.75449 -0.00001 0.00000 -0.00058 -0.00058 -1.75507 D46 0.21708 -0.00000 0.00000 -0.00132 -0.00132 0.21576 D47 -1.89560 -0.00000 0.00000 -0.00157 -0.00157 -1.89717 D48 2.15087 -0.00000 0.00000 -0.00143 -0.00143 2.14944 D49 -2.06046 0.00000 0.00000 0.00383 0.00383 -2.05663 D50 -0.30195 -0.00000 0.00000 0.00182 0.00182 -0.30013 D51 0.06001 0.00000 0.00000 0.00233 0.00233 0.06234 D52 1.95941 -0.00000 0.00000 -0.00142 -0.00142 1.95799 D53 -0.56490 0.00000 0.00000 -0.00143 -0.00143 -0.56632 D54 -0.40315 0.00000 0.00000 0.00258 0.00258 -0.40057 D55 1.67989 0.00001 0.00000 0.00262 0.00262 1.68251 D56 -2.49219 0.00001 0.00000 0.00249 0.00249 -2.48970 D57 1.34237 0.00000 0.00000 0.00272 0.00272 1.34509 D58 -2.85778 0.00001 0.00000 0.00276 0.00276 -2.85502 D59 -0.74667 0.00001 0.00000 0.00263 0.00263 -0.74404 D60 -1.77926 0.00000 0.00000 0.00237 0.00237 -1.77690 D61 0.30377 0.00000 0.00000 0.00241 0.00241 0.30618 D62 2.41488 0.00001 0.00000 0.00228 0.00228 2.41716 D63 3.09809 -0.00001 0.00000 0.00214 0.00214 3.10023 D64 -1.10206 -0.00001 0.00000 0.00218 0.00218 -1.09988 D65 1.00905 -0.00000 0.00000 0.00205 0.00205 1.01110 D66 2.51580 0.00000 0.00000 -0.00053 -0.00053 2.51527 D67 -1.66110 -0.00000 0.00000 -0.00063 -0.00063 -1.66173 D68 0.43558 -0.00000 0.00000 -0.00064 -0.00064 0.43494 D69 0.83344 -0.00000 0.00000 -0.00080 -0.00080 0.83264 D70 2.93973 -0.00000 0.00000 -0.00090 -0.00090 2.93884 D71 -1.24678 -0.00000 0.00000 -0.00090 -0.00090 -1.24768 D72 -2.32826 0.00000 0.00000 -0.00044 -0.00044 -2.32870 D73 -0.22197 0.00000 0.00000 -0.00054 -0.00054 -0.22251 D74 1.87471 0.00000 0.00000 -0.00055 -0.00055 1.87416 D75 -0.92611 0.00001 0.00000 -0.00019 -0.00019 -0.92630 D76 1.18018 0.00001 0.00000 -0.00029 -0.00029 1.17989 D77 -3.00633 0.00001 0.00000 -0.00030 -0.00030 -3.00663 D78 3.08296 -0.00000 0.00000 0.00007 0.00007 3.08303 D79 0.39191 -0.00000 0.00000 -0.00235 -0.00235 0.38956 D80 -1.71764 0.00000 0.00000 -0.00231 -0.00231 -1.71996 D81 2.49417 -0.00000 0.00000 -0.00223 -0.00223 2.49193 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009566 0.001800 NO RMS Displacement 0.002105 0.001200 NO Predicted change in Energy=-2.632144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147987 -0.016585 -0.008384 2 6 0 0.098496 -0.012471 1.496647 3 6 0 1.260586 -0.101741 2.255684 4 6 0 1.221096 -0.126256 3.648141 5 6 0 -0.017613 -0.069626 4.285262 6 6 0 -1.205415 0.015896 3.568049 7 6 0 -1.177582 0.048801 2.139155 8 8 0 -2.268556 0.105326 1.429507 9 6 0 -2.536324 0.058381 4.269295 10 1 0 -3.002326 1.047736 4.209530 11 1 0 -3.239548 -0.640321 3.808104 12 1 0 -2.429991 -0.192329 5.328103 13 1 0 -0.061776 -0.098093 5.371416 14 1 0 2.136469 -0.192784 4.225723 15 1 0 2.219719 -0.153638 1.745716 16 1 0 -0.457782 -0.830522 -0.418809 17 1 0 -0.261766 0.905264 -0.432507 18 1 0 1.175268 -0.129143 -0.365886 19 6 0 -3.503290 1.929916 1.254737 20 6 0 -3.920271 1.561964 -0.128676 21 1 0 -3.166867 0.883061 -0.537288 22 1 0 -4.884999 1.058325 -0.129337 23 1 0 -3.988833 2.449992 -0.758811 24 6 0 -2.420360 2.931152 1.477758 25 1 0 -2.589988 3.814597 0.860902 26 1 0 -2.370267 3.241418 2.519657 27 1 0 -1.457524 2.493120 1.198366 28 1 0 -3.975499 1.455815 2.088544 29 35 0 -5.535514 3.614141 1.733392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505850 0.000000 3 C 2.524110 1.390884 0.000000 4 C 3.812318 2.429425 1.393233 0.000000 5 C 4.297165 2.791616 2.398752 1.394105 0.000000 6 C 3.824085 2.447794 2.795944 2.431991 1.390174 7 C 2.524545 1.430016 2.445589 2.839250 2.442402 8 O 2.814617 2.370932 3.630467 4.141695 3.640424 9 C 5.050711 3.825555 4.300790 3.812890 2.522013 10 H 5.371037 4.254277 4.828171 4.419356 3.187906 11 H 5.141013 4.108475 4.790750 4.493016 3.306696 12 H 5.929160 4.594088 4.802950 4.019587 2.630996 13 H 5.384505 3.879027 3.384737 2.148542 1.087425 14 H 4.681108 3.410822 2.157896 1.084405 2.158421 15 H 2.718037 2.140456 1.087519 2.148772 3.385558 16 H 1.094485 2.155835 3.261414 4.455862 4.785498 17 H 1.094342 2.166487 3.249306 4.462579 4.823626 18 H 1.093519 2.154549 2.623101 4.014290 4.802050 19 C 4.326218 4.099299 5.274851 5.681202 5.033110 20 C 4.365433 4.612050 5.940906 6.599098 6.113564 21 H 3.475250 3.949869 5.326619 6.147419 5.838013 22 H 5.147913 5.350295 6.693452 7.277154 6.667264 23 H 4.874466 5.277980 6.569241 7.293946 6.896502 24 C 4.182604 3.874262 4.832492 5.226711 4.760245 25 H 4.788540 4.720017 5.666572 6.150072 5.781915 26 H 4.831891 4.210598 4.942620 5.050999 4.428922 27 H 3.214425 2.964482 3.903761 4.476331 4.262621 28 H 4.854709 4.370771 5.465392 5.651539 4.776756 29 Br 6.965496 6.704509 7.763218 7.956672 7.108404 6 7 8 9 10 6 C 0.000000 7 C 1.429544 0.000000 8 O 2.389901 1.302697 0.000000 9 C 1.504948 2.526612 2.852771 0.000000 10 H 2.169119 2.934964 3.025737 1.095241 0.000000 11 H 2.150800 2.740800 2.675171 1.093346 1.751272 12 H 2.154236 3.434539 3.913274 1.093268 1.765370 13 H 2.138466 3.422589 4.522157 2.713400 3.362995 14 H 3.412371 3.923655 5.226083 4.679742 5.286433 15 H 3.883450 3.425994 4.506846 5.388261 5.897748 16 H 4.143720 2.799018 2.751542 5.204691 5.605718 17 H 4.205461 2.861065 2.852052 5.291292 5.392539 18 H 4.600493 3.441337 3.890801 5.941042 6.306486 19 C 3.780888 3.119248 2.210032 3.677666 3.124101 20 C 4.840097 3.867177 2.697756 4.849559 4.463976 21 H 4.631745 3.437527 2.297850 4.917410 4.752522 22 H 5.319460 4.462077 3.191234 5.085679 4.729729 23 H 5.691569 4.697559 3.639443 5.754254 5.255847 24 C 3.787363 3.207785 2.830312 4.007360 3.368756 25 H 4.865780 4.220194 3.766340 5.072394 4.363353 26 H 3.586083 3.429297 3.321723 3.636005 2.840318 27 H 3.437382 2.634035 2.532342 4.064772 3.680035 28 H 3.454803 3.132186 2.274160 2.963059 2.369003 29 Br 5.921409 5.645163 4.803868 5.298053 4.374327 11 12 13 14 15 11 H 0.000000 12 H 1.779459 0.000000 13 H 3.582763 2.370485 0.000000 14 H 5.410754 4.697638 2.480698 0.000000 15 H 5.856100 5.869821 4.284158 2.481713 0.000000 16 H 5.063713 6.109328 5.849784 5.358034 3.508896 17 H 5.407291 6.252243 5.893407 5.353163 3.467521 18 H 6.097056 6.739688 5.869232 4.691571 2.355916 19 C 3.632542 4.716800 5.736191 6.718594 6.110245 20 C 4.561982 5.922407 6.920606 7.663161 6.645007 21 H 4.605258 6.008515 6.746631 7.208959 5.941563 22 H 4.593076 6.113497 7.406691 8.356605 7.447261 23 H 5.564906 6.816331 7.713248 8.327615 7.183152 24 C 4.342465 4.957961 5.468072 6.170493 5.578357 25 H 5.380913 6.003077 6.484268 7.051278 6.297862 26 H 4.181345 4.436389 4.961249 5.917354 5.761368 27 H 4.450258 5.021160 5.106549 5.412556 4.563665 28 H 2.809323 3.949647 5.339392 6.681435 6.410039 29 Br 5.260831 6.087317 7.548358 8.919850 8.622062 16 17 18 19 20 16 H 0.000000 17 H 1.746872 0.000000 18 H 1.778084 1.771865 0.000000 19 C 4.438006 3.795284 5.362374 0.000000 20 C 4.218649 3.729373 5.374070 1.491004 0.000000 21 H 3.207733 2.907075 4.461847 2.102484 1.093384 22 H 4.822011 4.635690 6.180038 2.141133 1.088280 23 H 4.831738 4.047676 5.785695 2.135558 1.091039 24 C 4.647458 3.523189 5.068823 1.491627 2.589409 25 H 5.268879 3.944330 5.588850 2.131021 2.797011 26 H 5.373348 4.314935 5.679600 2.145647 3.498106 27 H 3.829012 2.571161 4.031717 2.122625 2.948425 28 H 4.887585 4.522236 5.921716 1.069106 2.220446 29 Br 7.083104 6.312016 7.965786 2.682472 3.207451 21 22 23 24 25 21 H 0.000000 22 H 1.774575 0.000000 23 H 1.783248 1.770901 0.000000 24 C 2.968562 3.487791 2.773782 0.000000 25 H 3.298731 3.720845 2.538185 1.090761 0.000000 26 H 3.942250 4.255226 3.740918 1.088268 1.768695 27 H 2.920041 3.945760 3.199989 1.094068 1.772754 28 H 2.806586 2.429853 3.015957 2.228932 2.998433 29 Br 4.269107 3.228797 3.155716 3.199377 3.078563 26 27 28 29 26 H 0.000000 27 H 1.771683 0.000000 28 H 2.439469 2.865069 0.000000 29 Br 3.282671 4.262974 2.686662 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631256 2.457152 0.052366 2 6 0 -2.838018 0.970534 -0.069293 3 6 0 -3.978166 0.448875 -0.671368 4 6 0 -4.189697 -0.925142 -0.763181 5 6 0 -3.235110 -1.788189 -0.227044 6 6 0 -2.082507 -1.312479 0.387601 7 6 0 -1.850781 0.095006 0.481853 8 8 0 -0.795340 0.582048 1.069946 9 6 0 -1.069365 -2.256030 0.977622 10 1 0 -0.147945 -2.293575 0.386751 11 1 0 -0.777643 -1.933263 1.980680 12 1 0 -1.466520 -3.273066 1.033659 13 1 0 -3.393944 -2.862454 -0.283776 14 1 0 -5.082405 -1.316146 -1.238706 15 1 0 -4.718798 1.133525 -1.078081 16 1 0 -2.490055 2.749573 1.097568 17 1 0 -1.731820 2.788454 -0.475687 18 1 0 -3.486035 3.005647 -0.352960 19 6 0 1.226922 0.504242 0.181888 20 6 0 1.608894 1.784658 0.843496 21 1 0 0.690592 2.334791 1.066128 22 1 0 2.144907 1.603970 1.773226 23 1 0 2.240822 2.383762 0.186148 24 6 0 0.819080 0.485870 -1.252782 25 1 0 1.530450 1.052608 -1.854877 26 1 0 0.768533 -0.529266 -1.641719 27 1 0 -0.167393 0.947629 -1.355913 28 1 0 1.230171 -0.401264 0.750250 29 35 0 3.729709 -0.366694 -0.234263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1224874 0.2329331 0.2091646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.5223439151 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000236 0.000023 0.000105 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) = -3078.38637854 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000002153 0.000002065 -0.000002146 2 6 -0.000030503 0.000013176 -0.000001979 3 6 0.000014103 0.000002918 0.000024622 4 6 0.000008534 -0.000017537 -0.000027298 5 6 -0.000026121 0.000013477 0.000001967 6 6 0.000012938 0.000000453 0.000032268 7 6 0.000038234 -0.000023812 -0.000048430 8 8 -0.000041775 0.000050315 0.000006060 9 6 -0.000001819 -0.000005495 0.000000736 10 1 0.000003529 -0.000001923 -0.000003909 11 1 -0.000002059 0.000000071 0.000000274 12 1 -0.000000904 -0.000000129 -0.000000459 13 1 0.000001415 -0.000001452 -0.000000963 14 1 -0.000000473 -0.000004309 -0.000000358 15 1 -0.000000488 0.000000461 -0.000001223 16 1 0.000005396 -0.000008110 -0.000002500 17 1 -0.000004497 -0.000006779 0.000006008 18 1 0.000000740 0.000003663 -0.000000618 19 6 0.000032677 -0.000016719 0.000014580 20 6 -0.000037061 0.000002115 -0.000026595 21 1 0.000030010 -0.000015219 0.000028441 22 1 -0.000002001 0.000007565 -0.000000101 23 1 0.000006266 0.000000179 -0.000004635 24 6 -0.000013616 0.000013300 -0.000002813 25 1 -0.000000357 0.000000568 0.000003902 26 1 0.000006226 -0.000003578 0.000002173 27 1 0.000004872 0.000003164 -0.000001426 28 1 0.000002480 -0.000019220 0.000018541 29 35 -0.000007898 0.000010792 -0.000014117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050315 RMS 0.000015692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020867 RMS 0.000005991 Search for a saddle point. Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 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 --- -0.01075 0.00089 0.00120 0.00153 0.00355 Eigenvalues --- 0.01036 0.01112 0.01484 0.01588 0.01767 Eigenvalues --- 0.01944 0.02119 0.02160 0.02178 0.02185 Eigenvalues --- 0.02271 0.02320 0.02518 0.02543 0.03686 Eigenvalues --- 0.04318 0.04807 0.05007 0.05311 0.06369 Eigenvalues --- 0.06717 0.07063 0.07098 0.07110 0.07132 Eigenvalues --- 0.08030 0.09135 0.10909 0.11169 0.12055 Eigenvalues --- 0.15976 0.15981 0.15986 0.15986 0.15990 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16051 0.17174 0.22073 0.23473 Eigenvalues --- 0.24815 0.24979 0.24985 0.25756 0.29931 Eigenvalues --- 0.31018 0.31665 0.31836 0.32089 0.33973 Eigenvalues --- 0.34089 0.34264 0.34289 0.34318 0.34412 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35006 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38634 Eigenvalues --- 0.39693 0.43896 0.45001 0.46533 0.46951 Eigenvalues --- 0.66013 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 0.45912 -0.44891 0.28715 0.28553 0.26756 D60 D62 D61 D58 D59 1 -0.20085 -0.20049 -0.19021 0.14308 0.13280 RFO step: Lambda0=2.524586683D-09 Lambda=-3.51764456D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168297 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 -0.00000 0.00000 -0.00001 -0.00001 2.84563 R2 2.06828 0.00000 0.00000 0.00007 0.00007 2.06835 R3 2.06801 -0.00001 0.00000 -0.00009 -0.00009 2.06792 R4 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 R5 2.62839 0.00001 0.00000 0.00003 0.00003 2.62843 R6 2.70234 -0.00002 0.00000 -0.00004 -0.00004 2.70230 R7 2.63283 -0.00002 0.00000 -0.00004 -0.00004 2.63279 R8 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R9 2.63448 0.00001 0.00000 0.00004 0.00004 2.63451 R10 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R11 2.62705 -0.00002 0.00000 -0.00004 -0.00004 2.62701 R12 2.05493 -0.00000 0.00000 -0.00000 -0.00000 2.05493 R13 2.70145 0.00002 0.00000 0.00005 0.00005 2.70150 R14 2.84394 -0.00000 0.00000 -0.00000 -0.00000 2.84394 R15 2.46174 0.00001 0.00000 0.00001 0.00001 2.46175 R16 4.17636 -0.00000 0.00000 0.00021 0.00021 4.17656 R17 4.34231 -0.00002 0.00000 -0.00095 -0.00095 4.34136 R18 4.29754 -0.00000 0.00000 -0.00001 -0.00001 4.29753 R19 2.06971 -0.00000 0.00000 -0.00001 -0.00001 2.06970 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06613 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.81759 0.00002 0.00000 0.00003 0.00003 2.81762 R23 2.81877 0.00001 0.00000 0.00003 0.00003 2.81880 R24 2.02032 0.00001 0.00000 0.00006 0.00006 2.02038 R25 5.06914 -0.00000 0.00000 0.00000 0.00000 5.06914 R26 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R27 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 R28 2.06176 0.00000 0.00000 0.00001 0.00001 2.06177 R29 2.06124 -0.00000 0.00000 -0.00002 -0.00002 2.06122 R30 2.05653 0.00000 0.00000 0.00001 0.00001 2.05654 R31 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 R32 5.07706 0.00001 0.00000 0.00109 0.00109 5.07815 A1 1.93760 0.00000 0.00000 0.00010 0.00010 1.93770 A2 1.95276 -0.00001 0.00000 -0.00007 -0.00007 1.95269 A3 1.93682 0.00000 0.00000 -0.00001 -0.00001 1.93682 A4 1.84822 0.00000 0.00000 -0.00002 -0.00002 1.84820 A5 1.89737 -0.00000 0.00000 -0.00016 -0.00016 1.89721 A6 1.88783 0.00000 0.00000 0.00015 0.00015 1.88799 A7 2.11506 -0.00001 0.00000 -0.00004 -0.00004 2.11502 A8 2.06974 0.00001 0.00000 0.00005 0.00005 2.06979 A9 2.09800 -0.00000 0.00000 -0.00001 -0.00001 2.09799 A10 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A11 2.07605 -0.00000 0.00000 0.00000 0.00000 2.07605 A12 2.08613 0.00000 0.00000 -0.00000 -0.00000 2.08613 A13 2.07285 0.00000 0.00000 0.00003 0.00002 2.07287 A14 2.10538 -0.00000 0.00000 -0.00002 -0.00002 2.10536 A15 2.10495 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A16 2.12458 -0.00000 0.00000 -0.00003 -0.00003 2.12455 A17 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A18 2.07399 0.00000 0.00000 0.00002 0.00002 2.07401 A19 2.09493 -0.00000 0.00000 0.00001 0.00001 2.09494 A20 2.11409 0.00001 0.00000 0.00005 0.00005 2.11414 A21 2.07409 -0.00001 0.00000 -0.00006 -0.00006 2.07403 A22 2.05498 0.00000 0.00000 0.00001 0.00001 2.05499 A23 2.09951 0.00000 0.00000 0.00008 0.00008 2.09959 A24 2.12845 -0.00000 0.00000 -0.00009 -0.00009 2.12836 A25 2.14933 0.00001 0.00000 -0.00039 -0.00039 2.14894 A26 2.51215 -0.00000 0.00000 -0.00050 -0.00050 2.51165 A27 2.09035 0.00001 0.00000 0.00031 0.00031 2.09066 A28 0.96972 0.00000 0.00000 0.00010 0.00010 0.96982 A29 1.32185 0.00000 0.00000 -0.00018 -0.00018 1.32168 A30 1.95665 -0.00001 0.00000 -0.00009 -0.00009 1.95656 A31 1.93287 0.00000 0.00000 0.00003 0.00003 1.93290 A32 1.93776 0.00000 0.00000 0.00003 0.00003 1.93779 A33 1.85520 0.00000 0.00000 -0.00003 -0.00003 1.85517 A34 1.87694 0.00000 0.00000 0.00003 0.00003 1.87697 A35 1.90131 -0.00000 0.00000 0.00004 0.00004 1.90135 A36 1.59668 0.00000 0.00000 0.00011 0.00011 1.59679 A37 1.70796 0.00000 0.00000 -0.00010 -0.00010 1.70785 A38 2.75850 0.00001 0.00000 0.00043 0.00043 2.75893 A39 2.10298 -0.00000 0.00000 0.00006 0.00006 2.10304 A40 2.08366 0.00000 0.00000 0.00002 0.00002 2.08368 A41 1.67965 -0.00000 0.00000 -0.00030 -0.00030 1.67934 A42 2.09638 -0.00000 0.00000 -0.00009 -0.00009 2.09630 A43 1.67287 -0.00000 0.00000 -0.00014 -0.00014 1.67272 A44 1.88312 -0.00002 0.00000 -0.00002 -0.00002 1.88310 A45 1.94194 0.00000 0.00000 0.00001 0.00001 1.94195 A46 1.93113 0.00001 0.00000 0.00004 0.00004 1.93117 A47 1.89996 0.00001 0.00000 0.00005 0.00005 1.90000 A48 1.91012 0.00000 0.00000 -0.00003 -0.00003 1.91009 A49 1.89718 -0.00000 0.00000 -0.00005 -0.00005 1.89713 A50 1.73115 0.00001 0.00000 0.00075 0.00075 1.73190 A51 1.92431 0.00000 0.00000 -0.00003 -0.00003 1.92429 A52 1.94758 0.00000 0.00000 0.00001 0.00001 1.94759 A53 1.90922 0.00001 0.00000 0.00010 0.00010 1.90932 A54 1.89408 -0.00000 0.00000 -0.00001 -0.00001 1.89406 A55 1.89306 -0.00000 0.00000 0.00000 0.00000 1.89306 A56 1.89455 -0.00000 0.00000 -0.00008 -0.00008 1.89447 A57 2.63536 -0.00001 0.00000 -0.00041 -0.00041 2.63496 D1 2.14481 -0.00001 0.00000 -0.00436 -0.00436 2.14046 D2 -0.96735 -0.00001 0.00000 -0.00404 -0.00404 -0.97139 D3 -2.07771 -0.00001 0.00000 -0.00436 -0.00436 -2.08207 D4 1.09331 -0.00001 0.00000 -0.00404 -0.00404 1.08927 D5 0.03265 -0.00001 0.00000 -0.00421 -0.00421 0.02844 D6 -3.07951 -0.00001 0.00000 -0.00390 -0.00390 -3.08341 D7 -3.11822 0.00001 0.00000 0.00046 0.00046 -3.11776 D8 0.02307 0.00000 0.00000 0.00033 0.00033 0.02340 D9 -0.00653 0.00000 0.00000 0.00014 0.00014 -0.00639 D10 3.13476 -0.00000 0.00000 0.00001 0.00001 3.13477 D11 3.11324 -0.00000 0.00000 -0.00020 -0.00020 3.11304 D12 -0.00499 -0.00000 0.00000 -0.00022 -0.00022 -0.00521 D13 0.00078 0.00000 0.00000 0.00011 0.00011 0.00089 D14 -3.11745 -0.00000 0.00000 0.00009 0.00009 -3.11736 D15 0.00852 -0.00001 0.00000 -0.00034 -0.00034 0.00818 D16 -3.13796 -0.00000 0.00000 -0.00013 -0.00013 -3.13810 D17 -3.13277 -0.00000 0.00000 -0.00021 -0.00021 -3.13298 D18 0.00394 0.00000 0.00000 -0.00001 -0.00001 0.00393 D19 -0.00485 0.00001 0.00000 0.00029 0.00029 -0.00456 D20 3.13096 0.00000 0.00000 0.00011 0.00011 3.13107 D21 -3.14155 0.00000 0.00000 0.00009 0.00009 -3.14147 D22 -0.00575 -0.00000 0.00000 -0.00009 -0.00009 -0.00584 D23 -0.00075 -0.00000 0.00000 -0.00004 -0.00004 -0.00079 D24 3.12767 -0.00000 0.00000 -0.00015 -0.00015 3.12752 D25 -3.13659 0.00000 0.00000 0.00014 0.00014 -3.13645 D26 -0.00817 -0.00000 0.00000 0.00003 0.00003 -0.00814 D27 0.00277 -0.00000 0.00000 -0.00016 -0.00016 0.00261 D28 3.12059 -0.00000 0.00000 -0.00014 -0.00014 3.12046 D29 -3.12595 0.00000 0.00000 -0.00005 -0.00005 -3.12600 D30 -0.00813 0.00000 0.00000 -0.00003 -0.00003 -0.00816 D31 1.89509 0.00000 0.00000 0.00048 0.00048 1.89558 D32 -2.31924 0.00000 0.00000 0.00040 0.00040 -2.31884 D33 -0.20467 0.00000 0.00000 0.00049 0.00049 -0.20418 D34 -1.25952 0.00000 0.00000 0.00037 0.00037 -1.25915 D35 0.80933 -0.00000 0.00000 0.00029 0.00029 0.80962 D36 2.92391 0.00000 0.00000 0.00038 0.00038 2.92428 D37 -1.88376 0.00000 0.00000 0.00154 0.00154 -1.88222 D38 -0.56629 0.00001 0.00000 0.00108 0.00108 -0.56521 D39 -2.44518 -0.00000 0.00000 0.00145 0.00145 -2.44373 D40 1.28220 0.00000 0.00000 0.00152 0.00152 1.28372 D41 2.59967 0.00001 0.00000 0.00106 0.00106 2.60073 D42 0.72078 -0.00000 0.00000 0.00143 0.00143 0.72221 D43 2.59444 -0.00001 0.00000 -0.00144 -0.00144 2.59300 D44 0.48151 -0.00001 0.00000 -0.00151 -0.00151 0.48000 D45 -1.75507 -0.00001 0.00000 -0.00160 -0.00160 -1.75667 D46 0.21576 0.00000 0.00000 -0.00097 -0.00097 0.21480 D47 -1.89717 0.00000 0.00000 -0.00103 -0.00103 -1.89821 D48 2.14944 -0.00000 0.00000 -0.00113 -0.00113 2.14831 D49 -2.05663 -0.00002 0.00000 0.00165 0.00165 -2.05498 D50 -0.30013 -0.00000 0.00000 0.00133 0.00133 -0.29880 D51 0.06234 -0.00000 0.00000 0.00167 0.00167 0.06402 D52 1.95799 0.00000 0.00000 -0.00151 -0.00151 1.95648 D53 -0.56632 0.00000 0.00000 -0.00091 -0.00091 -0.56723 D54 -0.40057 0.00000 0.00000 0.00193 0.00193 -0.39863 D55 1.68251 0.00000 0.00000 0.00198 0.00198 1.68450 D56 -2.48970 0.00001 0.00000 0.00195 0.00195 -2.48774 D57 1.34509 0.00001 0.00000 0.00188 0.00188 1.34698 D58 -2.85502 0.00001 0.00000 0.00194 0.00194 -2.85308 D59 -0.74404 0.00001 0.00000 0.00191 0.00191 -0.74213 D60 -1.77690 0.00000 0.00000 0.00200 0.00200 -1.77490 D61 0.30618 0.00000 0.00000 0.00205 0.00205 0.30823 D62 2.41716 0.00000 0.00000 0.00202 0.00202 2.41918 D63 3.10023 -0.00000 0.00000 0.00154 0.00154 3.10177 D64 -1.09988 -0.00000 0.00000 0.00159 0.00159 -1.09828 D65 1.01110 0.00000 0.00000 0.00156 0.00156 1.01266 D66 2.51527 0.00000 0.00000 0.00083 0.00083 2.51610 D67 -1.66173 0.00000 0.00000 0.00081 0.00081 -1.66092 D68 0.43494 0.00000 0.00000 0.00079 0.00079 0.43572 D69 0.83264 -0.00000 0.00000 0.00076 0.00076 0.83340 D70 2.93884 -0.00000 0.00000 0.00073 0.00073 2.93957 D71 -1.24768 -0.00000 0.00000 0.00071 0.00071 -1.24697 D72 -2.32870 0.00000 0.00000 0.00064 0.00064 -2.32805 D73 -0.22251 0.00000 0.00000 0.00062 0.00062 -0.22189 D74 1.87416 0.00000 0.00000 0.00060 0.00060 1.87476 D75 -0.92630 0.00001 0.00000 0.00119 0.00119 -0.92511 D76 1.17989 0.00001 0.00000 0.00116 0.00116 1.18105 D77 -3.00663 0.00001 0.00000 0.00114 0.00114 -3.00549 D78 3.08303 -0.00000 0.00000 0.00000 0.00000 3.08304 D79 0.38956 -0.00000 0.00000 -0.00172 -0.00172 0.38785 D80 -1.71996 0.00000 0.00000 -0.00174 -0.00174 -1.72170 D81 2.49193 -0.00000 0.00000 -0.00170 -0.00170 2.49023 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010519 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-1.746198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146805 -0.016256 -0.008366 2 6 0 0.097746 -0.011978 1.496671 3 6 0 1.260126 -0.100848 2.255344 4 6 0 1.221070 -0.125758 3.647786 5 6 0 -0.017455 -0.069532 4.285343 6 6 0 -1.205496 0.015628 3.568520 7 6 0 -1.178134 0.048624 2.139593 8 8 0 -2.269428 0.104669 1.430392 9 6 0 -2.536238 0.057485 4.270114 10 1 0 -3.002790 1.046565 4.210149 11 1 0 -3.239200 -0.641716 3.809275 12 1 0 -2.429495 -0.192858 5.328966 13 1 0 -0.061247 -0.098206 5.371506 14 1 0 2.136657 -0.192090 4.225051 15 1 0 2.219127 -0.152226 1.745074 16 1 0 -0.455310 -0.833090 -0.418511 17 1 0 -0.267333 0.903563 -0.432521 18 1 0 1.174475 -0.124301 -0.366141 19 6 0 -3.503127 1.929982 1.254491 20 6 0 -3.919564 1.562100 -0.129123 21 1 0 -3.167346 0.881137 -0.536495 22 1 0 -4.885509 1.060799 -0.130457 23 1 0 -3.985358 2.449849 -0.759954 24 6 0 -2.419689 2.930570 1.478077 25 1 0 -2.588823 3.814364 0.861600 26 1 0 -2.369548 3.240364 2.520118 27 1 0 -1.456995 2.492245 1.198653 28 1 0 -3.976029 1.456213 2.088138 29 35 0 -5.534362 3.616095 1.730697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505843 0.000000 3 C 2.524088 1.390903 0.000000 4 C 3.812280 2.429423 1.393212 0.000000 5 C 4.297180 2.791644 2.398769 1.394125 0.000000 6 C 3.824114 2.447807 2.795942 2.431973 1.390154 7 C 2.524559 1.429996 2.445579 2.839232 2.442413 8 O 2.814753 2.370973 3.630501 4.141679 3.640395 9 C 5.050698 3.825530 4.300785 3.812904 2.522030 10 H 5.370792 4.254033 4.828071 4.419455 3.188032 11 H 5.141071 4.108517 4.790739 4.492917 3.306611 12 H 5.929218 4.594143 4.803012 4.019638 2.631025 13 H 5.384516 3.879053 3.384745 2.148559 1.087423 14 H 4.681052 3.410814 2.157864 1.084405 2.158438 15 H 2.718006 2.140474 1.087519 2.148751 3.385573 16 H 1.094523 2.155927 3.260123 4.454811 4.785497 17 H 1.094296 2.166398 3.250629 4.463602 4.823649 18 H 1.093519 2.154538 2.622989 4.014198 4.802083 19 C 4.324888 4.098310 5.273951 5.680842 5.033292 20 C 4.363616 4.610825 5.939720 6.598487 6.113607 21 H 3.473879 3.948702 5.325521 6.146563 5.837440 22 H 5.147731 5.350815 6.694050 7.278279 6.668949 23 H 4.870455 5.274911 6.566063 7.291695 6.895402 24 C 4.180932 3.872521 4.830599 5.225314 4.759421 25 H 4.786873 4.718248 5.664434 6.148388 5.780882 26 H 4.830200 4.208647 4.940479 5.049252 4.427614 27 H 3.212732 2.962629 3.901727 4.474844 4.261764 28 H 4.853994 4.370476 5.465320 5.651988 4.777648 29 Br 6.963761 6.703605 7.762473 7.956919 7.109594 6 7 8 9 10 6 C 0.000000 7 C 1.429571 0.000000 8 O 2.389869 1.302701 0.000000 9 C 1.504946 2.526588 2.852618 0.000000 10 H 2.169051 2.934699 3.025233 1.095237 0.000000 11 H 2.150818 2.740876 2.675188 1.093348 1.751251 12 H 2.154254 3.434577 3.913185 1.093267 1.765386 13 H 2.138462 3.422610 4.522123 2.713464 3.363320 14 H 3.412355 3.923636 5.226067 4.679772 5.286625 15 H 3.883448 3.425984 4.506900 5.388256 5.897636 16 H 4.144819 2.800677 2.754789 5.206399 5.607785 17 H 4.204391 2.859413 2.849046 5.289475 5.390506 18 H 4.600587 3.441421 3.891071 5.941153 6.305783 19 C 3.781348 3.119055 2.210141 3.679008 3.125168 20 C 4.840487 3.866926 2.697989 4.850850 4.464923 21 H 4.631319 3.436784 2.297347 4.917335 4.752376 22 H 5.321401 4.463435 3.192853 5.088294 4.731352 23 H 5.691112 4.696143 3.638943 5.755427 5.257050 24 C 3.786965 3.206973 2.830296 4.007951 3.369525 25 H 4.865327 4.219491 3.766614 5.072955 4.364042 26 H 3.585120 3.428042 3.321161 3.636068 2.840767 27 H 3.437027 2.633328 2.532642 4.065304 3.680840 28 H 3.455817 3.132438 2.274156 2.964871 2.370219 29 Br 5.922840 5.645420 4.804174 5.301046 4.377102 11 12 13 14 15 11 H 0.000000 12 H 1.779482 0.000000 13 H 3.582646 2.370521 0.000000 14 H 5.410626 4.697699 2.480716 0.000000 15 H 5.856096 5.869891 4.284160 2.481668 0.000000 16 H 5.065654 6.110712 5.849755 5.356477 3.506749 17 H 5.404879 6.250745 5.893448 5.354680 3.469739 18 H 6.097733 6.739996 5.869266 4.691421 2.355696 19 C 3.634585 4.718101 5.736714 6.718227 6.109046 20 C 4.564064 5.923759 6.920993 7.662495 6.643422 21 H 4.605428 6.008454 6.746216 7.208091 5.940327 22 H 4.596779 6.116286 7.408670 8.357691 7.447475 23 H 5.567080 6.817592 7.712719 8.325214 7.179247 24 C 4.343652 4.958351 5.467588 6.169049 5.576158 25 H 5.382232 6.003380 6.483525 7.049442 6.295295 26 H 4.181957 4.436241 4.960314 5.915608 5.759019 27 H 4.451215 5.021456 5.106001 5.411014 4.561324 28 H 2.811856 3.951477 5.340622 6.681933 6.409737 29 Br 5.264713 6.090637 7.550265 8.920124 8.620733 16 17 18 19 20 16 H 0.000000 17 H 1.746852 0.000000 18 H 1.778011 1.771926 0.000000 19 C 4.441024 3.790766 5.359710 0.000000 20 C 4.221579 3.723508 5.371160 1.491022 0.000000 21 H 3.210550 2.901963 4.459971 2.102488 1.093386 22 H 4.826640 4.630714 6.179273 2.141154 1.088280 23 H 4.832754 4.040041 5.779725 2.135603 1.091043 24 C 4.649836 3.520196 5.064721 1.491645 2.589484 25 H 5.271564 3.941679 5.584160 2.131011 2.797338 26 H 5.375209 4.312543 5.675523 2.145673 3.498228 27 H 3.830985 2.569034 4.027348 2.122713 2.948289 28 H 4.890773 4.518138 5.920237 1.069140 2.220506 29 Br 7.085980 6.307055 7.962148 2.682474 3.207086 21 22 23 24 25 21 H 0.000000 22 H 1.774607 0.000000 23 H 1.783237 1.770875 0.000000 24 C 2.969456 3.487648 2.773301 0.000000 25 H 3.300482 3.720358 2.538041 1.090753 0.000000 26 H 3.942755 4.255127 3.740940 1.088272 1.768683 27 H 2.920909 3.945919 3.198525 1.094069 1.772749 28 H 2.805954 2.430158 3.016459 2.228923 2.998268 29 Br 4.268831 3.227141 3.156404 3.199210 3.077473 26 27 28 29 26 H 0.000000 27 H 1.771639 0.000000 28 H 2.439382 2.865323 0.000000 29 Br 3.283353 4.262749 2.687239 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629023 2.457611 0.052775 2 6 0 -2.836809 0.971194 -0.069501 3 6 0 -3.977032 0.450627 -0.672421 4 6 0 -4.189832 -0.923164 -0.764364 5 6 0 -3.236291 -1.787177 -0.227868 6 6 0 -2.083668 -1.312583 0.387557 7 6 0 -1.850778 0.094709 0.482231 8 8 0 -0.795307 0.580618 1.071216 9 6 0 -1.071719 -2.257051 0.978150 10 1 0 -0.149809 -2.294913 0.388071 11 1 0 -0.780648 -1.934863 1.981585 12 1 0 -1.469582 -3.273853 1.033411 13 1 0 -3.396097 -2.861285 -0.284805 14 1 0 -5.082634 -1.313283 -1.240437 15 1 0 -4.716753 1.135990 -1.079592 16 1 0 -2.492580 2.750268 1.098584 17 1 0 -1.726688 2.787710 -0.470971 18 1 0 -3.481286 3.006922 -0.356722 19 6 0 1.226872 0.503164 0.182669 20 6 0 1.608954 1.783593 0.844231 21 1 0 0.690569 2.332752 1.068923 22 1 0 2.146973 1.602908 1.772801 23 1 0 2.239049 2.383666 0.186000 24 6 0 0.818564 0.484745 -1.251886 25 1 0 1.530113 1.050906 -1.854297 26 1 0 0.767275 -0.530440 -1.640610 27 1 0 -0.167668 0.947044 -1.354907 28 1 0 1.230263 -0.402397 0.751007 29 35 0 3.729901 -0.366460 -0.234777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1223776 0.2329236 0.2091745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.5276976700 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000171 0.000025 0.000116 Ang= -0.02 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) = -3078.38637875 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000001417 0.000003004 -0.000001997 2 6 -0.000019230 0.000004909 0.000000382 3 6 0.000008177 -0.000008942 0.000015387 4 6 0.000007231 0.000006546 -0.000014014 5 6 -0.000016723 -0.000009484 -0.000001000 6 6 0.000008148 -0.000000604 0.000016258 7 6 0.000022149 -0.000033336 -0.000038103 8 8 -0.000020411 0.000052169 0.000016003 9 6 -0.000001016 0.000004016 -0.000001707 10 1 -0.000001131 0.000000131 -0.000002741 11 1 0.000001082 -0.000000132 0.000000521 12 1 0.000000098 -0.000001252 -0.000000449 13 1 0.000001556 -0.000000239 0.000000043 14 1 -0.000000837 -0.000000625 0.000001431 15 1 -0.000001622 -0.000000729 -0.000001293 16 1 0.000001956 -0.000002332 -0.000000536 17 1 -0.000001815 -0.000001057 0.000000856 18 1 -0.000000654 -0.000000354 -0.000000351 19 6 0.000032624 0.000002461 0.000013421 20 6 -0.000033141 0.000003180 -0.000031251 21 1 0.000026385 -0.000016222 0.000031091 22 1 0.000000498 0.000004411 0.000002935 23 1 0.000003976 0.000000525 -0.000001787 24 6 -0.000016387 0.000008559 -0.000002828 25 1 0.000000751 -0.000000501 0.000000967 26 1 0.000003064 -0.000003357 0.000001428 27 1 0.000005365 -0.000000524 -0.000001792 28 1 -0.000002920 -0.000013115 0.000002079 29 35 -0.000008589 0.000002896 -0.000002953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052169 RMS 0.000012813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024148 RMS 0.000004766 Search for a saddle point. Step number 26 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 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 --- -0.01090 0.00086 0.00100 0.00158 0.00312 Eigenvalues --- 0.01020 0.01109 0.01483 0.01588 0.01768 Eigenvalues --- 0.01940 0.02118 0.02160 0.02178 0.02186 Eigenvalues --- 0.02273 0.02323 0.02495 0.02542 0.03683 Eigenvalues --- 0.04317 0.04807 0.05007 0.05311 0.06363 Eigenvalues --- 0.06715 0.07063 0.07098 0.07110 0.07131 Eigenvalues --- 0.08024 0.09133 0.10909 0.11165 0.12051 Eigenvalues --- 0.15975 0.15981 0.15985 0.15986 0.15990 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16051 0.17170 0.22072 0.23470 Eigenvalues --- 0.24815 0.24976 0.24983 0.25760 0.29928 Eigenvalues --- 0.31014 0.31664 0.31835 0.32085 0.33973 Eigenvalues --- 0.34089 0.34264 0.34289 0.34318 0.34412 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35006 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38634 Eigenvalues --- 0.39688 0.43891 0.45001 0.46527 0.46951 Eigenvalues --- 0.66007 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 0.45944 -0.44908 0.29105 0.28947 0.27130 D60 D62 D61 D58 D59 1 -0.20266 -0.20227 -0.19213 0.14085 0.13071 RFO step: Lambda0=2.838845478D-10 Lambda=-1.35734546D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082947 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R2 2.06835 0.00000 0.00000 0.00004 0.00004 2.06839 R3 2.06792 -0.00000 0.00000 -0.00004 -0.00004 2.06788 R4 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R5 2.62843 0.00001 0.00000 0.00003 0.00003 2.62845 R6 2.70230 -0.00001 0.00000 -0.00004 -0.00004 2.70226 R7 2.63279 -0.00001 0.00000 -0.00002 -0.00002 2.63277 R8 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05511 R9 2.63451 0.00001 0.00000 0.00002 0.00002 2.63453 R10 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R11 2.62701 -0.00001 0.00000 -0.00002 -0.00002 2.62699 R12 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 R13 2.70150 0.00001 0.00000 0.00002 0.00002 2.70152 R14 2.84394 -0.00000 0.00000 -0.00000 -0.00000 2.84393 R15 2.46175 -0.00000 0.00000 -0.00001 -0.00001 2.46174 R16 4.17656 0.00000 0.00000 -0.00006 -0.00006 4.17650 R17 4.34136 -0.00002 0.00000 -0.00114 -0.00114 4.34022 R18 4.29753 -0.00000 0.00000 -0.00008 -0.00008 4.29745 R19 2.06970 0.00000 0.00000 0.00001 0.00001 2.06971 R20 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R22 2.81762 0.00001 0.00000 0.00002 0.00002 2.81765 R23 2.81880 -0.00000 0.00000 0.00001 0.00001 2.81881 R24 2.02038 0.00001 0.00000 0.00004 0.00004 2.02042 R25 5.06914 0.00000 0.00000 -0.00016 -0.00016 5.06898 R26 2.06620 0.00000 0.00000 0.00002 0.00002 2.06622 R27 2.05655 -0.00000 0.00000 -0.00001 -0.00001 2.05654 R28 2.06177 0.00000 0.00000 0.00000 0.00000 2.06178 R29 2.06122 -0.00000 0.00000 -0.00001 -0.00001 2.06121 R30 2.05654 0.00000 0.00000 0.00001 0.00001 2.05654 R31 2.06749 0.00001 0.00000 0.00001 0.00001 2.06750 R32 5.07815 0.00000 0.00000 0.00050 0.00050 5.07865 A1 1.93770 0.00000 0.00000 0.00006 0.00006 1.93776 A2 1.95269 -0.00000 0.00000 -0.00005 -0.00005 1.95264 A3 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A4 1.84820 0.00000 0.00000 -0.00002 -0.00002 1.84819 A5 1.89721 -0.00000 0.00000 -0.00011 -0.00011 1.89710 A6 1.88799 0.00000 0.00000 0.00011 0.00011 1.88810 A7 2.11502 -0.00000 0.00000 -0.00001 -0.00001 2.11501 A8 2.06979 0.00000 0.00000 0.00002 0.00002 2.06981 A9 2.09799 -0.00000 0.00000 -0.00001 -0.00001 2.09798 A10 2.12101 0.00000 0.00000 0.00001 0.00001 2.12101 A11 2.07605 -0.00000 0.00000 -0.00002 -0.00002 2.07604 A12 2.08613 0.00000 0.00000 0.00001 0.00001 2.08613 A13 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 A14 2.10536 0.00000 0.00000 0.00001 0.00001 2.10537 A15 2.10494 -0.00000 0.00000 -0.00001 -0.00001 2.10493 A16 2.12455 -0.00000 0.00000 -0.00001 -0.00001 2.12454 A17 2.08461 -0.00000 0.00000 -0.00001 -0.00001 2.08460 A18 2.07401 0.00000 0.00000 0.00002 0.00002 2.07403 A19 2.09494 0.00000 0.00000 0.00001 0.00001 2.09494 A20 2.11414 0.00001 0.00000 0.00003 0.00003 2.11417 A21 2.07403 -0.00001 0.00000 -0.00004 -0.00004 2.07399 A22 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 A23 2.09959 0.00001 0.00000 0.00004 0.00004 2.09963 A24 2.12836 -0.00001 0.00000 -0.00004 -0.00004 2.12832 A25 2.14894 0.00001 0.00000 0.00036 0.00036 2.14930 A26 2.51165 -0.00000 0.00000 -0.00003 -0.00003 2.51162 A27 2.09066 0.00001 0.00000 0.00051 0.00051 2.09117 A28 0.96982 -0.00000 0.00000 0.00012 0.00012 0.96994 A29 1.32168 -0.00000 0.00000 0.00003 0.00003 1.32170 A30 1.95656 -0.00000 0.00000 0.00000 0.00000 1.95656 A31 1.93290 -0.00000 0.00000 -0.00002 -0.00002 1.93287 A32 1.93779 -0.00000 0.00000 0.00001 0.00001 1.93780 A33 1.85517 -0.00000 0.00000 -0.00001 -0.00001 1.85517 A34 1.87697 0.00000 0.00000 0.00002 0.00002 1.87698 A35 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A36 1.59679 0.00000 0.00000 -0.00008 -0.00008 1.59670 A37 1.70785 0.00000 0.00000 -0.00009 -0.00009 1.70776 A38 2.75893 -0.00000 0.00000 0.00029 0.00029 2.75922 A39 2.10304 -0.00000 0.00000 -0.00003 -0.00003 2.10301 A40 2.08368 -0.00000 0.00000 0.00002 0.00002 2.08370 A41 1.67934 -0.00000 0.00000 -0.00012 -0.00012 1.67922 A42 2.09630 0.00001 0.00000 0.00000 0.00000 2.09630 A43 1.67272 -0.00000 0.00000 0.00000 0.00000 1.67273 A44 1.88310 -0.00002 0.00000 -0.00012 -0.00012 1.88298 A45 1.94195 0.00000 0.00000 0.00001 0.00001 1.94196 A46 1.93117 0.00000 0.00000 0.00003 0.00003 1.93120 A47 1.90000 0.00001 0.00000 0.00006 0.00006 1.90007 A48 1.91009 0.00001 0.00000 0.00001 0.00001 1.91010 A49 1.89713 -0.00000 0.00000 0.00001 0.00001 1.89714 A50 1.73190 0.00002 0.00000 0.00046 0.00046 1.73236 A51 1.92429 0.00000 0.00000 -0.00002 -0.00002 1.92427 A52 1.94759 -0.00000 0.00000 0.00001 0.00001 1.94760 A53 1.90932 0.00000 0.00000 0.00000 0.00000 1.90932 A54 1.89406 0.00000 0.00000 0.00001 0.00001 1.89407 A55 1.89306 -0.00000 0.00000 0.00001 0.00001 1.89307 A56 1.89447 -0.00000 0.00000 -0.00002 -0.00002 1.89445 A57 2.63496 0.00000 0.00000 -0.00033 -0.00033 2.63463 D1 2.14046 -0.00000 0.00000 -0.00274 -0.00274 2.13772 D2 -0.97139 -0.00000 0.00000 -0.00268 -0.00268 -0.97407 D3 -2.08207 -0.00000 0.00000 -0.00275 -0.00275 -2.08482 D4 1.08927 -0.00000 0.00000 -0.00269 -0.00269 1.08658 D5 0.02844 -0.00000 0.00000 -0.00264 -0.00264 0.02580 D6 -3.08341 -0.00000 0.00000 -0.00258 -0.00258 -3.08599 D7 -3.11776 -0.00000 0.00000 -0.00002 -0.00002 -3.11778 D8 0.02340 0.00000 0.00000 0.00012 0.00012 0.02352 D9 -0.00639 -0.00000 0.00000 -0.00007 -0.00007 -0.00646 D10 3.13477 0.00000 0.00000 0.00006 0.00006 3.13484 D11 3.11304 -0.00000 0.00000 0.00001 0.00001 3.11306 D12 -0.00521 0.00000 0.00000 0.00005 0.00005 -0.00516 D13 0.00089 0.00000 0.00000 0.00007 0.00007 0.00096 D14 -3.11736 0.00000 0.00000 0.00011 0.00011 -3.11725 D15 0.00818 0.00000 0.00000 0.00011 0.00011 0.00829 D16 -3.13810 0.00000 0.00000 0.00007 0.00007 -3.13802 D17 -3.13298 0.00000 0.00000 -0.00002 -0.00002 -3.13300 D18 0.00393 -0.00000 0.00000 -0.00006 -0.00006 0.00387 D19 -0.00456 -0.00000 0.00000 -0.00016 -0.00016 -0.00471 D20 3.13107 -0.00000 0.00000 -0.00002 -0.00002 3.13105 D21 -3.14147 -0.00000 0.00000 -0.00012 -0.00012 -3.14158 D22 -0.00584 0.00000 0.00000 0.00002 0.00002 -0.00582 D23 -0.00079 0.00000 0.00000 0.00016 0.00016 -0.00063 D24 3.12752 0.00000 0.00000 0.00013 0.00013 3.12764 D25 -3.13645 -0.00000 0.00000 0.00002 0.00002 -3.13643 D26 -0.00814 -0.00000 0.00000 -0.00001 -0.00001 -0.00816 D27 0.00261 -0.00000 0.00000 -0.00011 -0.00011 0.00250 D28 3.12046 -0.00000 0.00000 -0.00015 -0.00015 3.12030 D29 -3.12600 -0.00000 0.00000 -0.00008 -0.00008 -3.12608 D30 -0.00816 -0.00000 0.00000 -0.00012 -0.00012 -0.00827 D31 1.89558 0.00000 0.00000 0.00005 0.00005 1.89562 D32 -2.31884 0.00000 0.00000 0.00003 0.00003 -2.31881 D33 -0.20418 -0.00000 0.00000 0.00002 0.00002 -0.20417 D34 -1.25915 0.00000 0.00000 0.00001 0.00001 -1.25913 D35 0.80962 0.00000 0.00000 -0.00001 -0.00001 0.80962 D36 2.92428 -0.00000 0.00000 -0.00002 -0.00002 2.92426 D37 -1.88222 -0.00000 0.00000 -0.00012 -0.00012 -1.88234 D38 -0.56521 0.00001 0.00000 0.00053 0.00053 -0.56468 D39 -2.44373 -0.00001 0.00000 -0.00032 -0.00032 -2.44405 D40 1.28372 -0.00000 0.00000 -0.00008 -0.00008 1.28363 D41 2.60073 0.00001 0.00000 0.00057 0.00057 2.60130 D42 0.72221 -0.00001 0.00000 -0.00028 -0.00028 0.72193 D43 2.59300 -0.00000 0.00000 -0.00050 -0.00050 2.59250 D44 0.48000 -0.00000 0.00000 -0.00045 -0.00045 0.47955 D45 -1.75667 -0.00001 0.00000 -0.00078 -0.00078 -1.75745 D46 0.21480 0.00000 0.00000 -0.00038 -0.00038 0.21441 D47 -1.89821 0.00000 0.00000 -0.00033 -0.00033 -1.89853 D48 2.14831 -0.00000 0.00000 -0.00066 -0.00066 2.14765 D49 -2.05498 -0.00002 0.00000 -0.00028 -0.00028 -2.05526 D50 -0.29880 -0.00000 0.00000 0.00052 0.00052 -0.29829 D51 0.06402 -0.00000 0.00000 0.00064 0.00064 0.06466 D52 1.95648 0.00000 0.00000 -0.00008 -0.00008 1.95640 D53 -0.56723 -0.00000 0.00000 -0.00024 -0.00024 -0.56747 D54 -0.39863 0.00000 0.00000 0.00083 0.00083 -0.39780 D55 1.68450 -0.00000 0.00000 0.00084 0.00084 1.68533 D56 -2.48774 0.00000 0.00000 0.00088 0.00088 -2.48687 D57 1.34698 0.00001 0.00000 0.00067 0.00067 1.34765 D58 -2.85308 0.00000 0.00000 0.00068 0.00068 -2.85241 D59 -0.74213 0.00001 0.00000 0.00072 0.00072 -0.74142 D60 -1.77490 0.00000 0.00000 0.00090 0.00090 -1.77399 D61 0.30823 0.00000 0.00000 0.00091 0.00091 0.30914 D62 2.41918 0.00000 0.00000 0.00095 0.00095 2.42012 D63 3.10177 0.00000 0.00000 0.00060 0.00060 3.10237 D64 -1.09828 0.00000 0.00000 0.00060 0.00060 -1.09769 D65 1.01266 0.00000 0.00000 0.00064 0.00064 1.01330 D66 2.51610 0.00000 0.00000 0.00077 0.00077 2.51687 D67 -1.66092 0.00000 0.00000 0.00078 0.00078 -1.66014 D68 0.43572 0.00000 0.00000 0.00077 0.00077 0.43649 D69 0.83340 -0.00000 0.00000 0.00093 0.00093 0.83433 D70 2.93957 -0.00000 0.00000 0.00094 0.00094 2.94051 D71 -1.24697 -0.00000 0.00000 0.00093 0.00093 -1.24605 D72 -2.32805 0.00000 0.00000 0.00070 0.00070 -2.32735 D73 -0.22189 0.00000 0.00000 0.00071 0.00071 -0.22118 D74 1.87476 0.00000 0.00000 0.00070 0.00070 1.87545 D75 -0.92511 0.00000 0.00000 0.00108 0.00108 -0.92404 D76 1.18105 0.00000 0.00000 0.00109 0.00109 1.18214 D77 -3.00549 0.00000 0.00000 0.00108 0.00107 -3.00442 D78 3.08304 0.00000 0.00000 -0.00007 -0.00007 3.08296 D79 0.38785 0.00000 0.00000 -0.00067 -0.00068 0.38717 D80 -1.72170 0.00001 0.00000 -0.00065 -0.00065 -1.72235 D81 2.49023 -0.00000 0.00000 -0.00070 -0.00070 2.48953 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004632 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-6.772576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146669 -0.016397 -0.008414 2 6 0 0.097722 -0.012120 1.496625 3 6 0 1.260154 -0.101311 2.255206 4 6 0 1.221220 -0.126208 3.647641 5 6 0 -0.017248 -0.069777 4.285316 6 6 0 -1.205310 0.015758 3.568599 7 6 0 -1.178068 0.048744 2.139656 8 8 0 -2.269443 0.104967 1.430598 9 6 0 -2.536004 0.057998 4.270257 10 1 0 -3.002288 1.047208 4.210302 11 1 0 -3.239170 -0.641004 3.809434 12 1 0 -2.429291 -0.192387 5.329102 13 1 0 -0.060939 -0.098458 5.371482 14 1 0 2.136841 -0.192723 4.224833 15 1 0 2.219096 -0.152824 1.744843 16 1 0 -0.453457 -0.834743 -0.418517 17 1 0 -0.269784 0.902357 -0.432551 18 1 0 1.174562 -0.122034 -0.366265 19 6 0 -3.503430 1.930026 1.254501 20 6 0 -3.919185 1.562166 -0.129337 21 1 0 -3.166999 0.880743 -0.536022 22 1 0 -4.885396 1.061387 -0.131222 23 1 0 -3.984069 2.449837 -0.760374 24 6 0 -2.420177 2.930710 1.478602 25 1 0 -2.589632 3.814885 0.862771 26 1 0 -2.369907 3.239785 2.520853 27 1 0 -1.457426 2.492802 1.198706 28 1 0 -3.976532 1.456026 2.087929 29 35 0 -5.534978 3.615983 1.729439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505841 0.000000 3 C 2.524091 1.390916 0.000000 4 C 3.812277 2.429431 1.393202 0.000000 5 C 4.297189 2.791655 2.398769 1.394136 0.000000 6 C 3.824121 2.447804 2.795928 2.431964 1.390141 7 C 2.524555 1.429977 2.445566 2.839227 2.442418 8 O 2.814797 2.370978 3.630507 4.141672 3.640375 9 C 5.050673 3.825502 4.300770 3.812914 2.522040 10 H 5.370731 4.253973 4.828033 4.419447 3.188063 11 H 5.141013 4.108459 4.790700 4.492913 3.306592 12 H 5.929217 4.594145 4.803033 4.019691 2.631060 13 H 5.384526 3.879065 3.384741 2.148564 1.087423 14 H 4.681052 3.410827 2.157861 1.084406 2.158442 15 H 2.717990 2.140476 1.087518 2.148746 3.385577 16 H 1.094544 2.155986 3.259322 4.454235 4.785551 17 H 1.094273 2.166345 3.251476 4.464192 4.823597 18 H 1.093517 2.154536 2.622950 4.014180 4.802119 19 C 4.325129 4.098640 5.274416 5.681332 5.033737 20 C 4.363216 4.610605 5.939592 6.598480 6.113715 21 H 3.473273 3.948071 5.324947 6.146011 5.836927 22 H 5.147658 5.351053 6.694377 7.278801 6.669648 23 H 4.869369 5.274116 6.565360 7.291203 6.895151 24 C 4.181549 3.873034 4.831263 5.225825 4.759688 25 H 4.788009 4.719069 5.665361 6.149009 5.781139 26 H 4.830431 4.208696 4.940732 5.049332 4.427361 27 H 3.213462 2.963423 3.902672 4.475672 4.262403 28 H 4.854222 4.370885 5.465908 5.652680 4.778337 29 Br 6.963866 6.704077 7.763280 7.957996 7.110744 6 7 8 9 10 6 C 0.000000 7 C 1.429583 0.000000 8 O 2.389850 1.302698 0.000000 9 C 1.504944 2.526566 2.852529 0.000000 10 H 2.169056 2.934669 3.025166 1.095241 0.000000 11 H 2.150797 2.740813 2.675015 1.093345 1.751247 12 H 2.154258 3.434570 3.913094 1.093267 1.765400 13 H 2.138462 3.422623 4.522106 2.713508 3.363395 14 H 3.412342 3.923632 5.226060 4.679787 5.286614 15 H 3.883434 3.425964 4.506904 5.388241 5.897577 16 H 4.145567 2.801760 2.756826 5.207552 5.609300 17 H 4.203625 2.858301 2.847067 5.288204 5.389215 18 H 4.600644 3.441464 3.891197 5.941216 6.305408 19 C 3.781643 3.119299 2.210108 3.679020 3.125263 20 C 4.840581 3.866846 2.697865 4.850994 4.465238 21 H 4.630803 3.436178 2.296744 4.916847 4.752097 22 H 5.322128 4.463923 3.193311 5.089150 4.732349 23 H 5.690891 4.695642 3.638505 5.755435 5.257269 24 C 3.786942 3.207110 2.830168 4.007397 3.368771 25 H 4.865307 4.219806 3.766755 5.072281 4.363059 26 H 3.584467 3.427613 3.320517 3.634800 2.839284 27 H 3.437397 2.633789 2.532766 4.065222 3.680496 28 H 3.456360 3.132813 2.274114 2.965157 2.370812 29 Br 5.923694 5.645895 4.804192 5.301779 4.378105 11 12 13 14 15 11 H 0.000000 12 H 1.779481 0.000000 13 H 3.582667 2.370593 0.000000 14 H 5.410638 4.697762 2.480711 0.000000 15 H 5.856068 5.869922 4.284160 2.481675 0.000000 16 H 5.066884 6.111601 5.849810 5.355607 3.505378 17 H 5.403116 6.249686 5.893390 5.355583 3.471163 18 H 6.098100 6.740171 5.869307 4.691392 2.355583 19 C 3.634242 4.718134 5.737162 6.718749 6.109501 20 C 4.564022 5.923918 6.921182 7.662498 6.643210 21 H 4.604771 6.007953 6.745743 7.207550 5.939749 22 H 4.597496 6.117151 7.409479 8.358218 7.447666 23 H 5.566985 6.817654 7.712614 8.324719 7.178385 24 C 4.342887 4.957839 5.467758 6.169605 5.576910 25 H 5.381419 6.002670 6.483596 7.050101 6.296398 26 H 4.180500 4.435041 4.959969 5.915778 5.759422 27 H 4.450984 5.021447 5.106552 5.411861 4.562282 28 H 2.811551 3.951762 5.341349 6.682668 6.410297 29 Br 5.264889 6.091515 7.551600 8.921325 8.621474 16 17 18 19 20 16 H 0.000000 17 H 1.746840 0.000000 18 H 1.777957 1.771978 0.000000 19 C 4.443566 3.789289 5.359239 0.000000 20 C 4.223751 3.720943 5.370189 1.491034 0.000000 21 H 3.212478 2.899142 4.459095 2.102416 1.093395 22 H 4.829072 4.628171 6.178902 2.141166 1.088276 23 H 4.834310 4.037088 5.777657 2.135635 1.091044 24 C 4.652493 3.520073 5.064082 1.491652 2.589480 25 H 5.274845 3.942382 5.583818 2.131002 2.797630 26 H 5.377217 4.312387 5.674552 2.145691 3.498311 27 H 3.833526 2.569243 4.026644 2.122725 2.947888 28 H 4.893052 4.516564 5.920060 1.069161 2.220546 29 Br 7.088338 6.305572 7.961324 2.682388 3.206868 21 22 23 24 25 21 H 0.000000 22 H 1.774651 0.000000 23 H 1.783253 1.770880 0.000000 24 C 2.969649 3.487578 2.773087 0.000000 25 H 3.301388 3.720256 2.538190 1.090747 0.000000 26 H 3.942704 4.255185 3.741121 1.088275 1.768687 27 H 2.920728 3.945711 3.197463 1.094073 1.772751 28 H 2.805604 2.430310 3.016711 2.228948 2.998119 29 Br 4.268627 3.226449 3.156641 3.199141 3.076644 26 27 28 29 26 H 0.000000 27 H 1.771632 0.000000 28 H 2.439357 2.865575 0.000000 29 Br 3.284134 4.262587 2.687505 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628746 2.457770 0.052910 2 6 0 -2.836871 0.971405 -0.069394 3 6 0 -3.977401 0.451115 -0.672004 4 6 0 -4.190519 -0.922613 -0.763993 5 6 0 -3.237054 -1.786877 -0.227741 6 6 0 -2.084129 -1.312571 0.387311 7 6 0 -1.850912 0.094677 0.482028 8 8 0 -0.795200 0.580267 1.070838 9 6 0 -1.072155 -2.257251 0.977518 10 1 0 -0.150431 -2.295228 0.387149 11 1 0 -0.780717 -1.935152 1.980872 12 1 0 -1.470175 -3.273986 1.032862 13 1 0 -3.397123 -2.860945 -0.284703 14 1 0 -5.083518 -1.312514 -1.239878 15 1 0 -4.717037 1.136673 -1.078998 16 1 0 -2.494673 2.750772 1.098951 17 1 0 -1.725022 2.787262 -0.468772 18 1 0 -3.479836 3.007312 -0.358709 19 6 0 1.227067 0.502615 0.182591 20 6 0 1.608865 1.783341 0.843766 21 1 0 0.690246 2.331974 1.068830 22 1 0 2.147485 1.603068 1.772064 23 1 0 2.238264 2.383681 0.185111 24 6 0 0.818812 0.483699 -1.251981 25 1 0 1.530789 1.049039 -1.854648 26 1 0 0.766821 -0.531659 -1.640166 27 1 0 -0.167097 0.946627 -1.355305 28 1 0 1.230416 -0.402762 0.751262 29 35 0 3.730328 -0.366233 -0.234534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1226706 0.2328820 0.2091388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.5130498577 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000006 0.000024 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) = -3078.38637885 A.U. after 8 cycles NFock= 8 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 0.000000313 -0.000001498 0.000000108 2 6 -0.000006374 0.000002855 -0.000000481 3 6 0.000002727 0.000006618 0.000005221 4 6 0.000002470 -0.000007155 -0.000005317 5 6 -0.000006100 0.000003666 0.000000201 6 6 0.000003120 -0.000000795 0.000007281 7 6 0.000009615 -0.000035606 -0.000020694 8 8 -0.000008027 0.000042128 0.000010964 9 6 0.000000006 0.000001178 -0.000000719 10 1 0.000000756 -0.000001271 -0.000002589 11 1 -0.000001200 -0.000001482 0.000001279 12 1 -0.000000066 -0.000000013 0.000000163 13 1 0.000000587 -0.000000485 0.000000053 14 1 -0.000000774 -0.000002093 0.000000491 15 1 -0.000000820 -0.000001050 -0.000000878 16 1 -0.000001272 -0.000000077 -0.000001429 17 1 0.000001505 0.000000705 0.000001758 18 1 -0.000000629 -0.000002065 -0.000000424 19 6 0.000025896 0.000008889 0.000009586 20 6 -0.000023093 0.000004192 -0.000028754 21 1 0.000015507 -0.000014791 0.000028301 22 1 0.000000680 0.000002265 0.000002033 23 1 0.000001996 0.000000622 -0.000000209 24 6 -0.000011175 0.000004048 -0.000000733 25 1 0.000001548 -0.000000285 -0.000000151 26 1 0.000001688 -0.000001358 0.000000831 27 1 0.000002982 -0.000000968 -0.000001188 28 1 -0.000004476 -0.000004952 -0.000008283 29 35 -0.000007390 -0.000001220 0.000003579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042128 RMS 0.000009561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019194 RMS 0.000003791 Search for a saddle point. Step number 27 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 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 --- -0.01105 0.00081 0.00110 0.00144 0.00294 Eigenvalues --- 0.00982 0.01107 0.01483 0.01588 0.01768 Eigenvalues --- 0.01936 0.02115 0.02160 0.02178 0.02185 Eigenvalues --- 0.02277 0.02327 0.02468 0.02538 0.03677 Eigenvalues --- 0.04306 0.04807 0.05006 0.05310 0.06355 Eigenvalues --- 0.06708 0.07063 0.07098 0.07110 0.07130 Eigenvalues --- 0.08006 0.09132 0.10908 0.11163 0.12046 Eigenvalues --- 0.15975 0.15981 0.15985 0.15986 0.15990 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16052 0.17159 0.22071 0.23468 Eigenvalues --- 0.24814 0.24971 0.24986 0.25760 0.29923 Eigenvalues --- 0.31011 0.31665 0.31835 0.32082 0.33972 Eigenvalues --- 0.34089 0.34264 0.34290 0.34318 0.34412 Eigenvalues --- 0.34575 0.34579 0.34734 0.34750 0.35006 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38640 Eigenvalues --- 0.39680 0.43885 0.45001 0.46518 0.46950 Eigenvalues --- 0.66005 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 0.45989 -0.45029 0.29093 0.28948 0.27114 D60 D62 D61 D58 D59 1 -0.20361 -0.20299 -0.19313 0.13994 0.13008 RFO step: Lambda0=5.650176594D-11 Lambda=-6.12886602D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050619 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84563 -0.00000 0.00000 -0.00001 -0.00001 2.84562 R2 2.06839 0.00000 0.00000 0.00003 0.00003 2.06841 R3 2.06788 -0.00000 0.00000 -0.00002 -0.00002 2.06785 R4 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R5 2.62845 0.00000 0.00000 0.00001 0.00001 2.62846 R6 2.70226 -0.00000 0.00000 -0.00002 -0.00002 2.70224 R7 2.63277 -0.00000 0.00000 -0.00001 -0.00001 2.63276 R8 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05511 R9 2.63453 0.00000 0.00000 0.00001 0.00001 2.63455 R10 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R11 2.62699 -0.00000 0.00000 -0.00001 -0.00001 2.62697 R12 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 R13 2.70152 0.00000 0.00000 0.00002 0.00002 2.70154 R14 2.84393 -0.00000 0.00000 -0.00000 -0.00000 2.84393 R15 2.46174 -0.00000 0.00000 0.00000 0.00000 2.46174 R16 4.17650 0.00001 0.00000 -0.00007 -0.00007 4.17643 R17 4.34022 -0.00001 0.00000 -0.00124 -0.00124 4.33897 R18 4.29745 0.00000 0.00000 -0.00007 -0.00007 4.29739 R19 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06970 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06613 R21 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.81765 0.00001 0.00000 0.00003 0.00003 2.81768 R23 2.81881 -0.00000 0.00000 0.00000 0.00000 2.81882 R24 2.02042 -0.00000 0.00000 0.00002 0.00002 2.02044 R25 5.06898 0.00001 0.00000 -0.00011 -0.00011 5.06886 R26 2.06622 0.00000 0.00000 0.00002 0.00002 2.06624 R27 2.05654 -0.00000 0.00000 -0.00001 -0.00001 2.05654 R28 2.06178 0.00000 0.00000 -0.00000 -0.00000 2.06177 R29 2.06121 -0.00000 0.00000 -0.00001 -0.00001 2.06121 R30 2.05654 0.00000 0.00000 0.00000 0.00000 2.05655 R31 2.06750 0.00000 0.00000 0.00001 0.00001 2.06751 R32 5.07865 -0.00000 0.00000 0.00024 0.00024 5.07889 A1 1.93776 0.00000 0.00000 0.00005 0.00005 1.93781 A2 1.95264 -0.00000 0.00000 -0.00005 -0.00005 1.95259 A3 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A4 1.84819 0.00000 0.00000 -0.00001 -0.00001 1.84818 A5 1.89710 -0.00000 0.00000 -0.00006 -0.00006 1.89704 A6 1.88810 0.00000 0.00000 0.00006 0.00006 1.88816 A7 2.11501 -0.00000 0.00000 -0.00001 -0.00001 2.11500 A8 2.06981 0.00000 0.00000 0.00001 0.00001 2.06982 A9 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A10 2.12101 0.00000 0.00000 0.00001 0.00001 2.12102 A11 2.07604 -0.00000 0.00000 -0.00001 -0.00001 2.07602 A12 2.08613 0.00000 0.00000 0.00001 0.00001 2.08614 A13 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 A14 2.10537 0.00000 0.00000 0.00001 0.00001 2.10538 A15 2.10493 -0.00000 0.00000 -0.00001 -0.00001 2.10493 A16 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A17 2.08460 -0.00000 0.00000 -0.00001 -0.00001 2.08459 A18 2.07403 0.00000 0.00000 0.00001 0.00001 2.07404 A19 2.09494 0.00000 0.00000 0.00000 0.00000 2.09495 A20 2.11417 0.00000 0.00000 0.00001 0.00001 2.11418 A21 2.07399 -0.00000 0.00000 -0.00002 -0.00002 2.07398 A22 2.05499 -0.00000 0.00000 -0.00000 -0.00000 2.05499 A23 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A24 2.12832 -0.00000 0.00000 -0.00000 -0.00000 2.12832 A25 2.14930 0.00001 0.00000 0.00036 0.00036 2.14966 A26 2.51162 0.00000 0.00000 0.00028 0.00028 2.51190 A27 2.09117 0.00001 0.00000 0.00032 0.00032 2.09148 A28 0.96994 -0.00000 0.00000 0.00014 0.00013 0.97008 A29 1.32170 -0.00000 0.00000 0.00004 0.00004 1.32175 A30 1.95656 -0.00000 0.00000 -0.00002 -0.00002 1.95655 A31 1.93287 0.00000 0.00000 0.00001 0.00001 1.93288 A32 1.93780 0.00000 0.00000 0.00000 0.00000 1.93780 A33 1.85517 0.00000 0.00000 -0.00000 -0.00000 1.85517 A34 1.87698 0.00000 0.00000 0.00001 0.00001 1.87699 A35 1.90135 -0.00000 0.00000 -0.00001 -0.00001 1.90134 A36 1.59670 0.00000 0.00000 -0.00014 -0.00014 1.59657 A37 1.70776 0.00000 0.00000 -0.00000 -0.00000 1.70776 A38 2.75922 -0.00001 0.00000 0.00015 0.00015 2.75937 A39 2.10301 0.00000 0.00000 0.00001 0.00001 2.10302 A40 2.08370 -0.00001 0.00000 -0.00002 -0.00002 2.08368 A41 1.67922 -0.00000 0.00000 -0.00005 -0.00005 1.67917 A42 2.09630 0.00001 0.00000 0.00001 0.00001 2.09632 A43 1.67273 0.00000 0.00000 0.00002 0.00002 1.67275 A44 1.88298 -0.00001 0.00000 -0.00013 -0.00013 1.88285 A45 1.94196 0.00000 0.00000 -0.00000 -0.00000 1.94195 A46 1.93120 0.00000 0.00000 0.00004 0.00004 1.93124 A47 1.90007 0.00000 0.00000 0.00004 0.00004 1.90011 A48 1.91010 0.00001 0.00000 0.00004 0.00004 1.91014 A49 1.89714 -0.00000 0.00000 0.00002 0.00002 1.89716 A50 1.73236 0.00001 0.00000 0.00045 0.00045 1.73281 A51 1.92427 0.00000 0.00000 0.00000 0.00000 1.92427 A52 1.94760 -0.00000 0.00000 0.00001 0.00001 1.94761 A53 1.90932 -0.00000 0.00000 -0.00002 -0.00002 1.90930 A54 1.89407 0.00000 0.00000 0.00001 0.00001 1.89409 A55 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A56 1.89445 -0.00000 0.00000 -0.00001 -0.00001 1.89444 A57 2.63463 0.00001 0.00000 -0.00019 -0.00019 2.63444 D1 2.13772 0.00000 0.00000 -0.00148 -0.00148 2.13624 D2 -0.97407 0.00000 0.00000 -0.00145 -0.00145 -0.97552 D3 -2.08482 0.00000 0.00000 -0.00149 -0.00149 -2.08631 D4 1.08658 0.00000 0.00000 -0.00145 -0.00145 1.08512 D5 0.02580 0.00000 0.00000 -0.00144 -0.00144 0.02436 D6 -3.08599 0.00000 0.00000 -0.00141 -0.00141 -3.08740 D7 -3.11778 0.00000 0.00000 0.00007 0.00007 -3.11770 D8 0.02352 -0.00000 0.00000 0.00003 0.00003 0.02355 D9 -0.00646 0.00000 0.00000 0.00004 0.00004 -0.00642 D10 3.13484 -0.00000 0.00000 -0.00001 -0.00001 3.13483 D11 3.11306 0.00000 0.00000 0.00004 0.00004 3.11310 D12 -0.00516 -0.00000 0.00000 -0.00000 -0.00000 -0.00516 D13 0.00096 0.00000 0.00000 0.00008 0.00008 0.00104 D14 -3.11725 -0.00000 0.00000 0.00003 0.00003 -3.11721 D15 0.00829 -0.00000 0.00000 -0.00015 -0.00015 0.00814 D16 -3.13802 -0.00000 0.00000 -0.00006 -0.00006 -3.13808 D17 -3.13300 -0.00000 0.00000 -0.00011 -0.00011 -3.13311 D18 0.00387 0.00000 0.00000 -0.00001 -0.00001 0.00385 D19 -0.00471 0.00000 0.00000 0.00015 0.00015 -0.00456 D20 3.13105 0.00000 0.00000 0.00006 0.00006 3.13111 D21 -3.14158 0.00000 0.00000 0.00006 0.00006 -3.14152 D22 -0.00582 -0.00000 0.00000 -0.00004 -0.00004 -0.00586 D23 -0.00063 -0.00000 0.00000 -0.00004 -0.00004 -0.00067 D24 3.12764 -0.00000 0.00000 -0.00010 -0.00010 3.12754 D25 -3.13643 0.00000 0.00000 0.00005 0.00005 -3.13637 D26 -0.00816 0.00000 0.00000 -0.00001 -0.00001 -0.00816 D27 0.00250 -0.00000 0.00000 -0.00008 -0.00008 0.00242 D28 3.12030 0.00000 0.00000 -0.00003 -0.00003 3.12027 D29 -3.12608 -0.00000 0.00000 -0.00002 -0.00002 -3.12610 D30 -0.00827 0.00000 0.00000 0.00003 0.00003 -0.00825 D31 1.89562 0.00000 0.00000 0.00009 0.00009 1.89572 D32 -2.31881 0.00000 0.00000 0.00009 0.00009 -2.31873 D33 -0.20417 0.00000 0.00000 0.00009 0.00009 -0.20407 D34 -1.25913 0.00000 0.00000 0.00003 0.00003 -1.25910 D35 0.80962 0.00000 0.00000 0.00003 0.00003 0.80965 D36 2.92426 0.00000 0.00000 0.00003 0.00003 2.92430 D37 -1.88234 -0.00000 0.00000 -0.00025 -0.00025 -1.88260 D38 -0.56468 0.00001 0.00000 0.00051 0.00051 -0.56416 D39 -2.44405 -0.00001 0.00000 -0.00038 -0.00038 -2.44443 D40 1.28363 -0.00000 0.00000 -0.00030 -0.00030 1.28334 D41 2.60130 0.00001 0.00000 0.00047 0.00047 2.60177 D42 0.72193 -0.00001 0.00000 -0.00043 -0.00043 0.72150 D43 2.59250 0.00000 0.00000 -0.00005 -0.00005 2.59245 D44 0.47955 -0.00000 0.00000 -0.00003 -0.00003 0.47952 D45 -1.75745 -0.00000 0.00000 -0.00042 -0.00042 -1.75787 D46 0.21441 0.00000 0.00000 -0.00032 -0.00032 0.21410 D47 -1.89853 0.00000 0.00000 -0.00030 -0.00030 -1.89883 D48 2.14765 -0.00000 0.00000 -0.00068 -0.00068 2.14697 D49 -2.05526 -0.00002 0.00000 -0.00025 -0.00025 -2.05551 D50 -0.29829 -0.00000 0.00000 0.00042 0.00042 -0.29787 D51 0.06466 -0.00000 0.00000 0.00053 0.00053 0.06519 D52 1.95640 0.00000 0.00000 0.00038 0.00038 1.95678 D53 -0.56747 -0.00000 0.00000 -0.00011 -0.00011 -0.56758 D54 -0.39780 0.00000 0.00000 0.00071 0.00071 -0.39709 D55 1.68533 -0.00000 0.00000 0.00068 0.00068 1.68601 D56 -2.48687 0.00000 0.00000 0.00073 0.00073 -2.48614 D57 1.34765 0.00001 0.00000 0.00063 0.00063 1.34828 D58 -2.85241 0.00000 0.00000 0.00059 0.00059 -2.85181 D59 -0.74142 0.00000 0.00000 0.00064 0.00064 -0.74078 D60 -1.77399 0.00000 0.00000 0.00079 0.00079 -1.77320 D61 0.30914 -0.00000 0.00000 0.00076 0.00076 0.30990 D62 2.42012 0.00000 0.00000 0.00081 0.00081 2.42093 D63 3.10237 0.00001 0.00000 0.00062 0.00062 3.10299 D64 -1.09769 0.00000 0.00000 0.00059 0.00059 -1.09709 D65 1.01330 0.00001 0.00000 0.00064 0.00064 1.01394 D66 2.51687 0.00000 0.00000 0.00018 0.00018 2.51705 D67 -1.66014 0.00000 0.00000 0.00020 0.00020 -1.65994 D68 0.43649 0.00000 0.00000 0.00019 0.00019 0.43668 D69 0.83433 -0.00000 0.00000 0.00034 0.00034 0.83467 D70 2.94051 0.00000 0.00000 0.00036 0.00036 2.94087 D71 -1.24605 -0.00000 0.00000 0.00035 0.00035 -1.24570 D72 -2.32735 0.00000 0.00000 0.00017 0.00017 -2.32719 D73 -0.22118 0.00000 0.00000 0.00019 0.00019 -0.22098 D74 1.87545 0.00000 0.00000 0.00018 0.00018 1.87563 D75 -0.92404 -0.00000 0.00000 0.00038 0.00038 -0.92365 D76 1.18214 -0.00000 0.00000 0.00041 0.00041 1.18255 D77 -3.00442 -0.00000 0.00000 0.00039 0.00039 -3.00402 D78 3.08296 0.00000 0.00000 -0.00012 -0.00012 3.08285 D79 0.38717 0.00000 0.00000 -0.00055 -0.00055 0.38662 D80 -1.72235 0.00001 0.00000 -0.00049 -0.00049 -1.72284 D81 2.48953 0.00000 0.00000 -0.00056 -0.00056 2.48897 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.061776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146747 -0.016454 -0.008437 2 6 0 0.097820 -0.012228 1.496599 3 6 0 1.260249 -0.101732 2.255159 4 6 0 1.221337 -0.126765 3.647586 5 6 0 -0.017104 -0.069964 4.285295 6 6 0 -1.205151 0.015886 3.568606 7 6 0 -1.177934 0.048872 2.139652 8 8 0 -2.269315 0.105349 1.430622 9 6 0 -2.535831 0.058394 4.270273 10 1 0 -3.001913 1.047696 4.210283 11 1 0 -3.239143 -0.640482 3.809479 12 1 0 -2.429161 -0.191983 5.329124 13 1 0 -0.060771 -0.098692 5.371462 14 1 0 2.136947 -0.193578 4.224761 15 1 0 2.219164 -0.153427 1.744763 16 1 0 -0.452364 -0.835540 -0.418584 17 1 0 -0.270867 0.901785 -0.432514 18 1 0 1.174758 -0.120857 -0.366308 19 6 0 -3.503658 1.930125 1.254537 20 6 0 -3.919047 1.562129 -0.129393 21 1 0 -3.166895 0.880326 -0.535533 22 1 0 -4.885436 1.061701 -0.131526 23 1 0 -3.983345 2.449668 -0.760676 24 6 0 -2.420643 2.931022 1.478847 25 1 0 -2.590310 3.815286 0.863208 26 1 0 -2.370418 3.239876 2.521168 27 1 0 -1.457793 2.493391 1.198840 28 1 0 -3.976762 1.455936 2.087869 29 35 0 -5.535630 3.615657 1.728828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505837 0.000000 3 C 2.524090 1.390923 0.000000 4 C 3.812272 2.429435 1.393195 0.000000 5 C 4.297190 2.791660 2.398769 1.394143 0.000000 6 C 3.824122 2.447802 2.795921 2.431960 1.390133 7 C 2.524546 1.429964 2.445560 2.839228 2.442424 8 O 2.814797 2.370971 3.630505 4.141673 3.640377 9 C 5.050661 3.825489 4.300761 3.812916 2.522040 10 H 5.370668 4.253924 4.828014 4.419482 3.188083 11 H 5.141025 4.108459 4.790688 4.492883 3.306574 12 H 5.929221 4.594147 4.803036 4.019696 2.631062 13 H 5.384528 3.879071 3.384737 2.148566 1.087424 14 H 4.681050 3.410834 2.157861 1.084406 2.158443 15 H 2.717975 2.140473 1.087517 2.148745 3.385582 16 H 1.094558 2.156031 3.258899 4.453917 4.785608 17 H 1.094260 2.166294 3.251915 4.464505 4.823527 18 H 1.093517 2.154534 2.622931 4.014169 4.802139 19 C 4.325474 4.099021 5.274893 5.681818 5.034075 20 C 4.363168 4.610604 5.939666 6.598597 6.113784 21 H 3.473077 3.947731 5.324661 6.145673 5.836491 22 H 5.147857 5.351350 6.694721 7.279204 6.670055 23 H 4.868806 5.273721 6.565073 7.291056 6.895030 24 C 4.182238 3.873718 4.832103 5.226615 4.760154 25 H 4.788890 4.719861 5.666336 6.149892 5.781629 26 H 4.831015 4.209290 4.941543 5.050128 4.427784 27 H 3.214247 2.964240 3.903617 4.476529 4.262930 28 H 4.854457 4.371193 5.466315 5.653131 4.778697 29 Br 6.964174 6.704569 7.764019 7.958892 7.111502 6 7 8 9 10 6 C 0.000000 7 C 1.429594 0.000000 8 O 2.389858 1.302699 0.000000 9 C 1.504942 2.526563 2.852516 0.000000 10 H 2.169040 2.934632 3.025101 1.095239 0.000000 11 H 2.150805 2.740823 2.675031 1.093347 1.751247 12 H 2.154259 3.434576 3.913090 1.093267 1.765405 13 H 2.138463 3.422634 4.522114 2.713524 3.363459 14 H 3.412335 3.923633 5.226060 4.679787 5.286667 15 H 3.883427 3.425951 4.506894 5.388232 5.897553 16 H 4.145998 2.802357 2.757924 5.208198 5.610098 17 H 4.203173 2.857668 2.845941 5.287492 5.388457 18 H 4.600675 3.441482 3.891242 5.941252 6.305179 19 C 3.781846 3.119540 2.210072 3.678957 3.125198 20 C 4.840588 3.866809 2.697679 4.850934 4.465262 21 H 4.630297 3.435680 2.296085 4.916257 4.751632 22 H 5.322518 4.464262 3.193588 5.089509 4.732775 23 H 5.690724 4.695322 3.638065 5.755339 5.257297 24 C 3.787154 3.207457 2.830133 4.007158 3.368314 25 H 4.865520 4.220188 3.766779 5.072011 4.362555 26 H 3.584562 3.427839 3.320357 3.634357 2.838582 27 H 3.437680 2.634221 2.532792 4.065104 3.680099 28 H 3.456610 3.133042 2.274079 2.965180 2.370999 29 Br 5.924203 5.646260 4.804166 5.302062 4.378558 11 12 13 14 15 11 H 0.000000 12 H 1.779479 0.000000 13 H 3.582649 2.370604 0.000000 14 H 5.410594 4.697761 2.480704 0.000000 15 H 5.856056 5.869928 4.284162 2.481685 0.000000 16 H 5.067613 6.112122 5.849865 5.355119 3.504627 17 H 5.402199 6.249083 5.893321 5.356080 3.471925 18 H 6.098338 6.740270 5.869329 4.691376 2.355518 19 C 3.633967 4.718066 5.737476 6.719283 6.110008 20 C 4.563822 5.923856 6.921273 7.662651 6.643285 21 H 4.604042 6.007354 6.745300 7.207247 5.939531 22 H 4.597741 6.117492 7.409910 8.358637 7.447975 23 H 5.566792 6.817585 7.712576 8.324620 7.178053 24 C 4.342514 4.957607 5.468145 6.170477 5.577844 25 H 5.381019 6.002382 6.483991 7.051098 6.297528 26 H 4.179905 4.434606 4.960310 5.916686 5.760345 27 H 4.450820 5.021358 5.106989 5.412776 4.563298 28 H 2.811226 3.951765 5.341707 6.683161 6.410716 29 Br 5.264758 6.091831 7.552433 8.922353 8.622244 16 17 18 19 20 16 H 0.000000 17 H 1.746835 0.000000 18 H 1.777928 1.772008 0.000000 19 C 4.445068 3.788742 5.359220 0.000000 20 C 4.224967 3.719833 5.369863 1.491050 0.000000 21 H 3.213496 2.897940 4.458807 2.102341 1.093406 22 H 4.830533 4.627139 6.178957 2.141177 1.088273 23 H 4.835023 4.035607 5.776604 2.135675 1.091044 24 C 4.654177 3.520319 5.064136 1.491654 2.589502 25 H 5.276740 3.942993 5.583965 2.131003 2.797770 26 H 5.378670 4.312659 5.674533 2.145701 3.498365 27 H 3.835196 2.569693 4.026699 2.122718 2.947749 28 H 4.894339 4.515869 5.920086 1.069170 2.220553 29 Br 7.089720 6.305096 7.961184 2.682328 3.206759 21 22 23 24 25 21 H 0.000000 22 H 1.774683 0.000000 23 H 1.783287 1.770889 0.000000 24 C 2.969844 3.487530 2.772941 0.000000 25 H 3.301956 3.720125 2.538199 1.090743 0.000000 26 H 3.942749 4.255178 3.741184 1.088277 1.768695 27 H 2.920797 3.945674 3.196878 1.094077 1.772752 28 H 2.805254 2.430395 3.016911 2.228967 2.998095 29 Br 4.268521 3.225889 3.157016 3.199119 3.076372 26 27 28 29 26 H 0.000000 27 H 1.771631 0.000000 28 H 2.439371 2.865639 0.000000 29 Br 3.284445 4.262526 2.687634 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628801 2.457830 0.052987 2 6 0 -2.837065 0.971487 -0.069299 3 6 0 -3.977827 0.451299 -0.671572 4 6 0 -4.191121 -0.922402 -0.763468 5 6 0 -3.237501 -1.786764 -0.227630 6 6 0 -2.084357 -1.312564 0.387075 7 6 0 -1.851028 0.094675 0.481818 8 8 0 -0.795112 0.580161 1.070349 9 6 0 -1.072269 -2.257322 0.976957 10 1 0 -0.150702 -2.295271 0.386345 11 1 0 -0.780559 -1.935317 1.980264 12 1 0 -1.470305 -3.274050 1.032325 13 1 0 -3.397681 -2.860817 -0.284574 14 1 0 -5.084321 -1.312225 -1.239039 15 1 0 -4.717519 1.136936 -1.078331 16 1 0 -2.495868 2.751048 1.099127 17 1 0 -1.724411 2.787002 -0.467715 18 1 0 -3.479328 3.007464 -0.359669 19 6 0 1.227233 0.502329 0.182385 20 6 0 1.608791 1.783181 0.843492 21 1 0 0.689956 2.331326 1.068919 22 1 0 2.147839 1.603066 1.771569 23 1 0 2.237663 2.383853 0.184637 24 6 0 0.819154 0.483213 -1.252236 25 1 0 1.531313 1.048294 -1.854924 26 1 0 0.766986 -0.532210 -1.640233 27 1 0 -0.166652 0.946327 -1.355758 28 1 0 1.230487 -0.402963 0.751209 29 35 0 3.730650 -0.366101 -0.234286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229008 0.2328479 0.2091079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1042.4964536827 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316714/Gau-86482.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 0.000002 0.000006 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) = -3078.38637890 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 -0.000000277 -0.000000617 0.000000466 2 6 0.000002181 0.000001512 -0.000000334 3 6 -0.000000938 0.000000408 -0.000001328 4 6 -0.000000168 0.000003664 0.000001110 5 6 0.000000509 -0.000007364 -0.000000620 6 6 -0.000001118 -0.000002818 -0.000000825 7 6 0.000001905 -0.000025851 -0.000009779 8 8 0.000003580 0.000027116 0.000013617 9 6 0.000000447 0.000003463 0.000000062 10 1 -0.000001371 -0.000000782 -0.000001449 11 1 0.000000324 -0.000001084 0.000001113 12 1 -0.000000037 0.000000608 0.000000046 13 1 -0.000000155 -0.000000082 -0.000000069 14 1 -0.000000271 -0.000000470 -0.000000095 15 1 -0.000000238 -0.000001329 -0.000000204 16 1 -0.000002481 0.000001882 -0.000000041 17 1 0.000002751 0.000001818 -0.000000106 18 1 -0.000000612 -0.000003144 -0.000000349 19 6 0.000012293 0.000011331 0.000000182 20 6 -0.000011999 0.000005751 -0.000021217 21 1 0.000005723 -0.000010621 0.000023517 22 1 0.000000714 0.000001162 0.000001568 23 1 0.000001051 0.000000700 0.000000431 24 6 -0.000005867 -0.000000975 0.000000582 25 1 0.000001173 0.000000231 -0.000000532 26 1 0.000000622 -0.000000509 0.000000342 27 1 0.000001439 -0.000001025 -0.000000813 28 1 -0.000004859 0.000000167 -0.000011340 29 35 -0.000004321 -0.000003142 0.000006065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027116 RMS 0.000006535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014021 RMS 0.000003167 Search for a saddle point. Step number 28 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 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 --- -0.01119 0.00074 0.00115 0.00145 0.00316 Eigenvalues --- 0.00920 0.01105 0.01483 0.01589 0.01769 Eigenvalues --- 0.01930 0.02113 0.02160 0.02179 0.02185 Eigenvalues --- 0.02279 0.02331 0.02442 0.02536 0.03671 Eigenvalues --- 0.04272 0.04805 0.05006 0.05310 0.06351 Eigenvalues --- 0.06690 0.07063 0.07098 0.07110 0.07130 Eigenvalues --- 0.07974 0.09115 0.10906 0.11160 0.12017 Eigenvalues --- 0.15975 0.15981 0.15985 0.15986 0.15990 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16053 0.17136 0.22071 0.23467 Eigenvalues --- 0.24814 0.24968 0.24987 0.25761 0.29919 Eigenvalues --- 0.31008 0.31665 0.31835 0.32081 0.33971 Eigenvalues --- 0.34089 0.34264 0.34290 0.34318 0.34412 Eigenvalues --- 0.34575 0.34579 0.34733 0.34750 0.35006 Eigenvalues --- 0.35026 0.35195 0.35203 0.35524 0.38643 Eigenvalues --- 0.39675 0.43880 0.45001 0.46509 0.46950 Eigenvalues --- 0.66003 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 0.46013 -0.45055 0.28932 0.28796 0.26948 D60 D62 D61 D58 D59 1 -0.20997 -0.20913 -0.19934 0.13419 0.12440 RFO step: Lambda0=4.008630866D-10 Lambda=-3.95198632D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037219 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84562 -0.00000 0.00000 -0.00000 -0.00000 2.84562 R2 2.06841 -0.00000 0.00000 0.00001 0.00001 2.06843 R3 2.06785 0.00000 0.00000 -0.00001 -0.00001 2.06784 R4 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R5 2.62846 -0.00000 0.00000 0.00000 0.00000 2.62847 R6 2.70224 0.00000 0.00000 -0.00002 -0.00002 2.70222 R7 2.63276 0.00000 0.00000 -0.00000 -0.00000 2.63275 R8 2.05511 0.00000 0.00000 -0.00000 -0.00000 2.05511 R9 2.63455 -0.00000 0.00000 0.00000 0.00000 2.63455 R10 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R11 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R12 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 R13 2.70154 -0.00000 0.00000 0.00001 0.00001 2.70155 R14 2.84393 0.00000 0.00000 -0.00000 -0.00000 2.84393 R15 2.46174 -0.00000 0.00000 0.00001 0.00001 2.46175 R16 4.17643 0.00001 0.00000 -0.00018 -0.00018 4.17625 R17 4.33897 -0.00001 0.00000 -0.00134 -0.00134 4.33763 R18 4.29739 0.00000 0.00000 -0.00000 -0.00000 4.29738 R19 2.06970 -0.00000 0.00000 -0.00000 -0.00000 2.06970 R20 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R21 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R22 2.81768 0.00000 0.00000 0.00002 0.00002 2.81770 R23 2.81882 -0.00001 0.00000 -0.00001 -0.00001 2.81881 R24 2.02044 -0.00000 0.00000 0.00001 0.00001 2.02045 R25 5.06886 0.00000 0.00000 0.00010 0.00010 5.06896 R26 2.06624 -0.00000 0.00000 0.00001 0.00001 2.06625 R27 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R28 2.06177 -0.00000 0.00000 -0.00000 -0.00000 2.06177 R29 2.06121 0.00000 0.00000 -0.00000 -0.00000 2.06120 R30 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 R31 2.06751 0.00000 0.00000 0.00001 0.00001 2.06751 R32 5.07889 -0.00000 0.00000 0.00015 0.00015 5.07905 A1 1.93781 -0.00000 0.00000 0.00003 0.00003 1.93784 A2 1.95259 -0.00000 0.00000 -0.00002 -0.00002 1.95257 A3 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A4 1.84818 0.00000 0.00000 -0.00001 -0.00001 1.84817 A5 1.89704 -0.00000 0.00000 -0.00004 -0.00004 1.89700 A6 1.88816 -0.00000 0.00000 0.00004 0.00004 1.88820 A7 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11501 A8 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A9 2.09798 -0.00000 0.00000 -0.00001 -0.00001 2.09797 A10 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A11 2.07602 -0.00000 0.00000 -0.00001 -0.00001 2.07601 A12 2.08614 -0.00000 0.00000 0.00000 0.00000 2.08615 A13 2.07287 -0.00000 0.00000 0.00000 0.00000 2.07287 A14 2.10538 0.00000 0.00000 0.00001 0.00001 2.10538 A15 2.10493 -0.00000 0.00000 -0.00001 -0.00001 2.10492 A16 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12453 A17 2.08459 -0.00000 0.00000 -0.00000 -0.00000 2.08459 A18 2.07404 -0.00000 0.00000 0.00001 0.00001 2.07405 A19 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A20 2.11418 0.00000 0.00000 0.00000 0.00000 2.11419 A21 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A22 2.05499 -0.00000 0.00000 0.00001 0.00001 2.05500 A23 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09962 A24 2.12832 -0.00000 0.00000 0.00001 0.00001 2.12832 A25 2.14966 0.00001 0.00000 0.00029 0.00029 2.14995 A26 2.51190 0.00000 0.00000 0.00046 0.00046 2.51235 A27 2.09148 0.00001 0.00000 0.00021 0.00021 2.09169 A28 0.97008 -0.00000 0.00000 0.00016 0.00016 0.97024 A29 1.32175 -0.00001 0.00000 0.00003 0.00003 1.32178 A30 1.95655 0.00000 0.00000 0.00001 0.00001 1.95655 A31 1.93288 -0.00000 0.00000 -0.00001 -0.00001 1.93288 A32 1.93780 -0.00000 0.00000 0.00000 0.00000 1.93780 A33 1.85517 -0.00000 0.00000 -0.00000 -0.00000 1.85516 A34 1.87699 0.00000 0.00000 0.00001 0.00001 1.87700 A35 1.90134 -0.00000 0.00000 -0.00001 -0.00001 1.90134 A36 1.59657 0.00000 0.00000 -0.00012 -0.00012 1.59645 A37 1.70776 -0.00000 0.00000 0.00004 0.00004 1.70780 A38 2.75937 -0.00001 0.00000 0.00009 0.00009 2.75947 A39 2.10302 0.00000 0.00000 0.00004 0.00004 2.10306 A40 2.08368 -0.00001 0.00000 -0.00005 -0.00005 2.08363 A41 1.67917 -0.00000 0.00000 -0.00005 -0.00005 1.67912 A42 2.09632 0.00000 0.00000 0.00001 0.00001 2.09633 A43 1.67275 0.00000 0.00000 0.00000 0.00000 1.67275 A44 1.88285 -0.00001 0.00000 -0.00012 -0.00012 1.88273 A45 1.94195 0.00000 0.00000 -0.00002 -0.00002 1.94194 A46 1.93124 0.00000 0.00000 0.00004 0.00004 1.93128 A47 1.90011 0.00000 0.00000 0.00003 0.00003 1.90013 A48 1.91014 0.00001 0.00000 0.00006 0.00006 1.91020 A49 1.89716 -0.00000 0.00000 0.00002 0.00002 1.89718 A50 1.73281 0.00001 0.00000 0.00047 0.00047 1.73328 A51 1.92427 0.00000 0.00000 0.00000 0.00000 1.92428 A52 1.94761 -0.00000 0.00000 -0.00000 -0.00000 1.94761 A53 1.90930 -0.00000 0.00000 -0.00001 -0.00001 1.90929 A54 1.89409 0.00000 0.00000 0.00001 0.00001 1.89410 A55 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A56 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A57 2.63444 0.00001 0.00000 -0.00012 -0.00012 2.63432 D1 2.13624 0.00000 0.00000 -0.00086 -0.00086 2.13538 D2 -0.97552 0.00000 0.00000 -0.00086 -0.00086 -0.97638 D3 -2.08631 0.00000 0.00000 -0.00087 -0.00087 -2.08717 D4 1.08512 0.00000 0.00000 -0.00086 -0.00086 1.08426 D5 0.02436 0.00000 0.00000 -0.00083 -0.00083 0.02353 D6 -3.08740 0.00000 0.00000 -0.00083 -0.00083 -3.08823 D7 -3.11770 -0.00000 0.00000 -0.00004 -0.00004 -3.11774 D8 0.02355 -0.00000 0.00000 0.00002 0.00002 0.02357 D9 -0.00642 -0.00000 0.00000 -0.00004 -0.00004 -0.00647 D10 3.13483 -0.00000 0.00000 0.00002 0.00002 3.13485 D11 3.11310 -0.00000 0.00000 0.00002 0.00002 3.11312 D12 -0.00516 0.00000 0.00000 0.00004 0.00004 -0.00512 D13 0.00104 -0.00000 0.00000 0.00003 0.00003 0.00107 D14 -3.11721 0.00000 0.00000 0.00004 0.00004 -3.11718 D15 0.00814 0.00000 0.00000 0.00007 0.00007 0.00821 D16 -3.13808 0.00000 0.00000 0.00004 0.00004 -3.13804 D17 -3.13311 0.00000 0.00000 0.00001 0.00001 -3.13310 D18 0.00385 0.00000 0.00000 -0.00002 -0.00002 0.00383 D19 -0.00456 -0.00000 0.00000 -0.00009 -0.00009 -0.00465 D20 3.13111 -0.00000 0.00000 -0.00001 -0.00001 3.13110 D21 -3.14152 -0.00000 0.00000 -0.00005 -0.00005 -3.14158 D22 -0.00586 0.00000 0.00000 0.00002 0.00002 -0.00583 D23 -0.00067 0.00000 0.00000 0.00007 0.00007 -0.00060 D24 3.12754 0.00000 0.00000 0.00007 0.00007 3.12761 D25 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D26 -0.00816 0.00000 0.00000 -0.00001 -0.00001 -0.00817 D27 0.00242 -0.00000 0.00000 -0.00004 -0.00004 0.00238 D28 3.12027 -0.00000 0.00000 -0.00006 -0.00006 3.12022 D29 -3.12610 -0.00000 0.00000 -0.00003 -0.00003 -3.12613 D30 -0.00825 -0.00000 0.00000 -0.00005 -0.00005 -0.00830 D31 1.89572 0.00000 0.00000 0.00010 0.00010 1.89581 D32 -2.31873 0.00000 0.00000 0.00009 0.00009 -2.31863 D33 -0.20407 0.00000 0.00000 0.00008 0.00008 -0.20399 D34 -1.25910 0.00000 0.00000 0.00009 0.00009 -1.25901 D35 0.80965 0.00000 0.00000 0.00009 0.00009 0.80973 D36 2.92430 0.00000 0.00000 0.00008 0.00008 2.92437 D37 -1.88260 -0.00000 0.00000 -0.00019 -0.00019 -1.88279 D38 -0.56416 0.00001 0.00000 0.00059 0.00059 -0.56357 D39 -2.44443 -0.00000 0.00000 -0.00028 -0.00028 -2.44471 D40 1.28334 -0.00000 0.00000 -0.00018 -0.00018 1.28316 D41 2.60177 0.00001 0.00000 0.00060 0.00060 2.60237 D42 0.72150 -0.00000 0.00000 -0.00027 -0.00027 0.72123 D43 2.59245 0.00000 0.00000 0.00011 0.00011 2.59257 D44 0.47952 -0.00000 0.00000 0.00009 0.00009 0.47961 D45 -1.75787 -0.00000 0.00000 -0.00025 -0.00025 -1.75811 D46 0.21410 0.00000 0.00000 -0.00039 -0.00039 0.21370 D47 -1.89883 -0.00000 0.00000 -0.00042 -0.00042 -1.89925 D48 2.14697 -0.00000 0.00000 -0.00076 -0.00076 2.14621 D49 -2.05551 -0.00001 0.00000 0.00002 0.00002 -2.05550 D50 -0.29787 -0.00000 0.00000 0.00053 0.00053 -0.29734 D51 0.06519 -0.00000 0.00000 0.00068 0.00068 0.06588 D52 1.95678 0.00000 0.00000 0.00044 0.00044 1.95722 D53 -0.56758 -0.00000 0.00000 -0.00020 -0.00020 -0.56778 D54 -0.39709 0.00000 0.00000 0.00086 0.00086 -0.39622 D55 1.68601 -0.00000 0.00000 0.00081 0.00081 1.68682 D56 -2.48614 -0.00000 0.00000 0.00084 0.00084 -2.48530 D57 1.34828 0.00000 0.00000 0.00084 0.00084 1.34912 D58 -2.85181 -0.00000 0.00000 0.00079 0.00079 -2.85103 D59 -0.74078 0.00000 0.00000 0.00082 0.00082 -0.73995 D60 -1.77320 0.00000 0.00000 0.00083 0.00083 -1.77237 D61 0.30990 -0.00000 0.00000 0.00078 0.00078 0.31067 D62 2.42093 0.00000 0.00000 0.00081 0.00081 2.42175 D63 3.10299 0.00001 0.00000 0.00083 0.00083 3.10382 D64 -1.09709 0.00000 0.00000 0.00077 0.00077 -1.09633 D65 1.01394 0.00001 0.00000 0.00081 0.00081 1.01474 D66 2.51705 0.00000 0.00000 -0.00014 -0.00014 2.51691 D67 -1.65994 0.00000 0.00000 -0.00013 -0.00013 -1.66006 D68 0.43668 0.00000 0.00000 -0.00013 -0.00013 0.43654 D69 0.83467 -0.00000 0.00000 -0.00003 -0.00003 0.83463 D70 2.94087 0.00000 0.00000 -0.00002 -0.00002 2.94085 D71 -1.24570 0.00000 0.00000 -0.00003 -0.00003 -1.24573 D72 -2.32719 -0.00000 0.00000 -0.00003 -0.00003 -2.32721 D73 -0.22098 0.00000 0.00000 -0.00001 -0.00001 -0.22100 D74 1.87563 -0.00000 0.00000 -0.00002 -0.00002 1.87561 D75 -0.92365 -0.00000 0.00000 0.00001 0.00001 -0.92364 D76 1.18255 -0.00000 0.00000 0.00003 0.00003 1.18257 D77 -3.00402 -0.00000 0.00000 0.00002 0.00002 -3.00400 D78 3.08285 0.00000 0.00000 -0.00011 -0.00011 3.08274 D79 0.38662 -0.00000 0.00000 -0.00070 -0.00070 0.38592 D80 -1.72284 0.00000 0.00000 -0.00061 -0.00061 -1.72346 D81 2.48897 -0.00000 0.00000 -0.00069 -0.00069 2.48828 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.956115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3909 -DE/DX = 0.0 ! ! R6 R(2,7) 1.43 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4296 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5049 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3027 -DE/DX = 0.0 ! ! R16 R(8,19) 2.2101 -DE/DX = 0.0 ! ! R17 R(8,21) 2.2961 -DE/DX = 0.0 ! ! R18 R(8,28) 2.2741 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0952 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R21 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4911 -DE/DX = 0.0 ! ! R23 R(19,24) 1.4917 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0692 -DE/DX = 0.0 ! ! R25 R(19,29) 2.6823 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0934 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0883 -DE/DX = 0.0 ! ! R28 R(20,23) 1.091 -DE/DX = 0.0 ! ! R29 R(24,25) 1.0907 -DE/DX = 0.0 ! ! R30 R(24,26) 1.0883 -DE/DX = 0.0 ! ! R31 R(24,27) 1.0941 -DE/DX = 0.0 ! ! R32 R(28,29) 2.6876 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.0284 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8752 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9716 -DE/DX = 0.0 ! ! A4 A(16,1,17) 105.8929 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.6924 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.1837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1808 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.5918 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.2052 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5255 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.9473 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.5272 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7669 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.6292 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.6034 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.727 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.4384 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.8338 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0316 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.1339 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.8302 -DE/DX = 0.0 ! ! A22 A(2,7,6) 117.7423 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.3 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.9436 -DE/DX = 0.0 ! ! A25 A(7,8,19) 123.1662 -DE/DX = 0.0 ! ! A26 A(7,8,21) 143.9211 -DE/DX = 0.0 ! ! A27 A(7,8,28) 119.8332 -DE/DX = 0.0 ! ! A28 A(19,8,21) 55.5814 -DE/DX = 0.0 ! ! A29 A(21,8,28) 75.7306 -DE/DX = 0.0 ! ! A30 A(6,9,10) 112.1018 -DE/DX = 0.0 ! ! A31 A(6,9,11) 110.746 -DE/DX = 0.0 ! ! A32 A(6,9,12) 111.028 -DE/DX = 0.0 ! ! A33 A(10,9,11) 106.2932 -DE/DX = 0.0 ! ! A34 A(10,9,12) 107.5438 -DE/DX = 0.0 ! ! A35 A(11,9,12) 108.9388 -DE/DX = 0.0 ! ! A36 A(8,19,20) 91.4765 -DE/DX = 0.0 ! ! A37 A(8,19,24) 97.8473 -DE/DX = 0.0 ! ! A38 A(8,19,29) 158.1004 -DE/DX = 0.0 ! ! A39 A(20,19,24) 120.4939 -DE/DX = 0.0 ! ! A40 A(20,19,28) 119.3859 -DE/DX = 0.0 ! ! A41 A(20,19,29) 96.2094 -DE/DX = 0.0 ! ! A42 A(24,19,28) 120.1101 -DE/DX = 0.0 ! ! A43 A(24,19,29) 95.8416 -DE/DX = 0.0 ! ! A44 A(19,20,21) 107.8794 -DE/DX = 0.0 ! ! A45 A(19,20,22) 111.2658 -DE/DX = 0.0 ! ! A46 A(19,20,23) 110.6516 -DE/DX = 0.0 ! ! A47 A(21,20,22) 108.8682 -DE/DX = 0.0 ! ! A48 A(21,20,23) 109.443 -DE/DX = 0.0 ! ! A49 A(22,20,23) 108.6992 -DE/DX = 0.0 ! ! A50 A(8,21,20) 99.2826 -DE/DX = 0.0 ! ! A51 A(19,24,25) 110.2528 -DE/DX = 0.0 ! ! A52 A(19,24,26) 111.5901 -DE/DX = 0.0 ! ! A53 A(19,24,27) 109.395 -DE/DX = 0.0 ! ! A54 A(25,24,26) 108.5233 -DE/DX = 0.0 ! ! A55 A(25,24,27) 108.4648 -DE/DX = 0.0 ! ! A56 A(26,24,27) 108.5437 -DE/DX = 0.0 ! ! A57 A(8,28,29) 150.9424 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 122.3973 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -55.8931 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -119.5366 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 62.1729 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 1.3956 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -176.8948 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.6312 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 1.3493 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.3681 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 179.6125 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.3674 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.2956 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0597 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -178.6032 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.4664 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.7988 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) -179.5141 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) 0.2207 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2612 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 179.3993 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) -179.9961 -DE/DX = 0.0 ! ! D22 D(14,4,5,13) -0.3355 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0385 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.195 -DE/DX = 0.0 ! ! D25 D(13,5,6,7) -179.701 -DE/DX = 0.0 ! ! D26 D(13,5,6,9) -0.4676 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.1389 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 178.7785 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.1121 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -0.4725 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 108.6167 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -132.8532 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -11.6926 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -72.1409 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 46.3893 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 167.5498 -DE/DX = 0.0 ! ! D37 D(2,7,8,19) -107.8648 -DE/DX = 0.0 ! ! D38 D(2,7,8,21) -32.3243 -DE/DX = 0.0 ! ! D39 D(2,7,8,28) -140.0555 -DE/DX = 0.0 ! ! D40 D(6,7,8,19) 73.5297 -DE/DX = 0.0 ! ! D41 D(6,7,8,21) 149.0703 -DE/DX = 0.0 ! ! D42 D(6,7,8,28) 41.339 -DE/DX = 0.0 ! ! D43 D(7,8,19,20) 148.5366 -DE/DX = 0.0 ! ! D44 D(7,8,19,24) 27.4745 -DE/DX = 0.0 ! ! D45 D(7,8,19,29) -100.7183 -DE/DX = 0.0 ! ! D46 D(21,8,19,20) 12.2669 -DE/DX = 0.0 ! ! D47 D(21,8,19,24) -108.7951 -DE/DX = 0.0 ! ! D48 D(21,8,19,29) 123.0121 -DE/DX = 0.0 ! ! D49 D(7,8,21,20) -117.7721 -DE/DX = 0.0 ! ! D50 D(19,8,21,20) -17.0665 -DE/DX = 0.0 ! ! D51 D(28,8,21,20) 3.7353 -DE/DX = 0.0 ! ! D52 D(7,8,28,29) 112.1151 -DE/DX = 0.0 ! ! D53 D(21,8,28,29) -32.52 -DE/DX = 0.0 ! ! D54 D(8,19,20,21) -22.7514 -DE/DX = 0.0 ! ! D55 D(8,19,20,22) 96.6013 -DE/DX = 0.0 ! ! D56 D(8,19,20,23) -142.4454 -DE/DX = 0.0 ! ! D57 D(24,19,20,21) 77.2505 -DE/DX = 0.0 ! ! D58 D(24,19,20,22) -163.3968 -DE/DX = 0.0 ! ! D59 D(24,19,20,23) -42.4434 -DE/DX = 0.0 ! ! D60 D(28,19,20,21) -101.5969 -DE/DX = 0.0 ! ! D61 D(28,19,20,22) 17.7558 -DE/DX = 0.0 ! ! D62 D(28,19,20,23) 138.7092 -DE/DX = 0.0 ! ! D63 D(29,19,20,21) 177.7884 -DE/DX = 0.0 ! ! D64 D(29,19,20,22) -62.8589 -DE/DX = 0.0 ! ! D65 D(29,19,20,23) 58.0944 -DE/DX = 0.0 ! ! D66 D(8,19,24,25) 144.2163 -DE/DX = 0.0 ! ! D67 D(8,19,24,26) -95.1073 -DE/DX = 0.0 ! ! D68 D(8,19,24,27) 25.0199 -DE/DX = 0.0 ! ! D69 D(20,19,24,25) 47.8231 -DE/DX = 0.0 ! ! D70 D(20,19,24,26) 168.4995 -DE/DX = 0.0 ! ! D71 D(20,19,24,27) -71.3733 -DE/DX = 0.0 ! ! D72 D(28,19,24,25) -133.3379 -DE/DX = 0.0 ! ! D73 D(28,19,24,26) -12.6614 -DE/DX = 0.0 ! ! D74 D(28,19,24,27) 107.4657 -DE/DX = 0.0 ! ! D75 D(29,19,24,25) -52.9215 -DE/DX = 0.0 ! ! D76 D(29,19,24,26) 67.755 -DE/DX = 0.0 ! ! D77 D(29,19,24,27) -172.1179 -DE/DX = 0.0 ! ! D78 D(29,19,28,8) 176.6342 -DE/DX = 0.0 ! ! D79 D(19,20,21,8) 22.1517 -DE/DX = 0.0 ! ! D80 D(22,20,21,8) -98.7116 -DE/DX = 0.0 ! ! D81 D(23,20,21,8) 142.6073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146747 -0.016454 -0.008437 2 6 0 0.097820 -0.012228 1.496599 3 6 0 1.260249 -0.101732 2.255159 4 6 0 1.221337 -0.126765 3.647586 5 6 0 -0.017104 -0.069964 4.285295 6 6 0 -1.205151 0.015886 3.568606 7 6 0 -1.177934 0.048872 2.139652 8 8 0 -2.269315 0.105349 1.430622 9 6 0 -2.535831 0.058394 4.270273 10 1 0 -3.001913 1.047696 4.210283 11 1 0 -3.239143 -0.640482 3.809479 12 1 0 -2.429161 -0.191983 5.329124 13 1 0 -0.060771 -0.098692 5.371462 14 1 0 2.136947 -0.193578 4.224761 15 1 0 2.219164 -0.153427 1.744763 16 1 0 -0.452364 -0.835540 -0.418584 17 1 0 -0.270867 0.901785 -0.432514 18 1 0 1.174758 -0.120857 -0.366308 19 6 0 -3.503658 1.930125 1.254537 20 6 0 -3.919047 1.562129 -0.129393 21 1 0 -3.166895 0.880326 -0.535533 22 1 0 -4.885436 1.061701 -0.131526 23 1 0 -3.983345 2.449668 -0.760676 24 6 0 -2.420643 2.931022 1.478847 25 1 0 -2.590310 3.815286 0.863208 26 1 0 -2.370418 3.239876 2.521168 27 1 0 -1.457793 2.493391 1.198840 28 1 0 -3.976762 1.455936 2.087869 29 35 0 -5.535630 3.615657 1.728828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505837 0.000000 3 C 2.524090 1.390923 0.000000 4 C 3.812272 2.429435 1.393195 0.000000 5 C 4.297190 2.791660 2.398769 1.394143 0.000000 6 C 3.824122 2.447802 2.795921 2.431960 1.390133 7 C 2.524546 1.429964 2.445560 2.839228 2.442424 8 O 2.814797 2.370971 3.630505 4.141673 3.640377 9 C 5.050661 3.825489 4.300761 3.812916 2.522040 10 H 5.370668 4.253924 4.828014 4.419482 3.188083 11 H 5.141025 4.108459 4.790688 4.492883 3.306574 12 H 5.929221 4.594147 4.803036 4.019696 2.631062 13 H 5.384528 3.879071 3.384737 2.148566 1.087424 14 H 4.681050 3.410834 2.157861 1.084406 2.158443 15 H 2.717975 2.140473 1.087517 2.148745 3.385582 16 H 1.094558 2.156031 3.258899 4.453917 4.785608 17 H 1.094260 2.166294 3.251915 4.464505 4.823527 18 H 1.093517 2.154534 2.622931 4.014169 4.802139 19 C 4.325474 4.099021 5.274893 5.681818 5.034075 20 C 4.363168 4.610604 5.939666 6.598597 6.113784 21 H 3.473077 3.947731 5.324661 6.145673 5.836491 22 H 5.147857 5.351350 6.694721 7.279204 6.670055 23 H 4.868806 5.273721 6.565073 7.291056 6.895030 24 C 4.182238 3.873718 4.832103 5.226615 4.760154 25 H 4.788890 4.719861 5.666336 6.149892 5.781629 26 H 4.831015 4.209290 4.941543 5.050128 4.427784 27 H 3.214247 2.964240 3.903617 4.476529 4.262930 28 H 4.854457 4.371193 5.466315 5.653131 4.778697 29 Br 6.964174 6.704569 7.764019 7.958892 7.111502 6 7 8 9 10 6 C 0.000000 7 C 1.429594 0.000000 8 O 2.389858 1.302699 0.000000 9 C 1.504942 2.526563 2.852516 0.000000 10 H 2.169040 2.934632 3.025101 1.095239 0.000000 11 H 2.150805 2.740823 2.675031 1.093347 1.751247 12 H 2.154259 3.434576 3.913090 1.093267 1.765405 13 H 2.138463 3.422634 4.522114 2.713524 3.363459 14 H 3.412335 3.923633 5.226060 4.679787 5.286667 15 H 3.883427 3.425951 4.506894 5.388232 5.897553 16 H 4.145998 2.802357 2.757924 5.208198 5.610098 17 H 4.203173 2.857668 2.845941 5.287492 5.388457 18 H 4.600675 3.441482 3.891242 5.941252 6.305179 19 C 3.781846 3.119540 2.210072 3.678957 3.125198 20 C 4.840588 3.866809 2.697679 4.850934 4.465262 21 H 4.630297 3.435680 2.296085 4.916257 4.751632 22 H 5.322518 4.464262 3.193588 5.089509 4.732775 23 H 5.690724 4.695322 3.638065 5.755339 5.257297 24 C 3.787154 3.207457 2.830133 4.007158 3.368314 25 H 4.865520 4.220188 3.766779 5.072011 4.362555 26 H 3.584562 3.427839 3.320357 3.634357 2.838582 27 H 3.437680 2.634221 2.532792 4.065104 3.680099 28 H 3.456610 3.133042 2.274079 2.965180 2.370999 29 Br 5.924203 5.646260 4.804166 5.302062 4.378558 11 12 13 14 15 11 H 0.000000 12 H 1.779479 0.000000 13 H 3.582649 2.370604 0.000000 14 H 5.410594 4.697761 2.480704 0.000000 15 H 5.856056 5.869928 4.284162 2.481685 0.000000 16 H 5.067613 6.112122 5.849865 5.355119 3.504627 17 H 5.402199 6.249083 5.893321 5.356080 3.471925 18 H 6.098338 6.740270 5.869329 4.691376 2.355518 19 C 3.633967 4.718066 5.737476 6.719283 6.110008 20 C 4.563822 5.923856 6.921273 7.662651 6.643285 21 H 4.604042 6.007354 6.745300 7.207247 5.939531 22 H 4.597741 6.117492 7.409910 8.358637 7.447975 23 H 5.566792 6.817585 7.712576 8.324620 7.178053 24 C 4.342514 4.957607 5.468145 6.170477 5.577844 25 H 5.381019 6.002382 6.483991 7.051098 6.297528 26 H 4.179905 4.434606 4.960310 5.916686 5.760345 27 H 4.450820 5.021358 5.106989 5.412776 4.563298 28 H 2.811226 3.951765 5.341707 6.683161 6.410716 29 Br 5.264758 6.091831 7.552433 8.922353 8.622244 16 17 18 19 20 16 H 0.000000 17 H 1.746835 0.000000 18 H 1.777928 1.772008 0.000000 19 C 4.445068 3.788742 5.359220 0.000000 20 C 4.224967 3.719833 5.369863 1.491050 0.000000 21 H 3.213496 2.897940 4.458807 2.102341 1.093406 22 H 4.830533 4.627139 6.178957 2.141177 1.088273 23 H 4.835023 4.035607 5.776604 2.135675 1.091044 24 C 4.654177 3.520319 5.064136 1.491654 2.589502 25 H 5.276740 3.942993 5.583965 2.131003 2.797770 26 H 5.378670 4.312659 5.674533 2.145701 3.498365 27 H 3.835196 2.569693 4.026699 2.122718 2.947749 28 H 4.894339 4.515869 5.920086 1.069170 2.220553 29 Br 7.089720 6.305096 7.961184 2.682328 3.206759 21 22 23 24 25 21 H 0.000000 22 H 1.774683 0.000000 23 H 1.783287 1.770889 0.000000 24 C 2.969844 3.487530 2.772941 0.000000 25 H 3.301956 3.720125 2.538199 1.090743 0.000000 26 H 3.942749 4.255178 3.741184 1.088277 1.768695 27 H 2.920797 3.945674 3.196878 1.094077 1.772752 28 H 2.805254 2.430395 3.016911 2.228967 2.998095 29 Br 4.268521 3.225889 3.157016 3.199119 3.076372 26 27 28 29 26 H 0.000000 27 H 1.771631 0.000000 28 H 2.439371 2.865639 0.000000 29 Br 3.284445 4.262526 2.687634 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628801 2.457830 0.052987 2 6 0 -2.837065 0.971487 -0.069299 3 6 0 -3.977827 0.451299 -0.671572 4 6 0 -4.191121 -0.922402 -0.763468 5 6 0 -3.237501 -1.786764 -0.227630 6 6 0 -2.084357 -1.312564 0.387075 7 6 0 -1.851028 0.094675 0.481818 8 8 0 -0.795112 0.580161 1.070349 9 6 0 -1.072269 -2.257322 0.976957 10 1 0 -0.150702 -2.295271 0.386345 11 1 0 -0.780559 -1.935317 1.980264 12 1 0 -1.470305 -3.274050 1.032325 13 1 0 -3.397681 -2.860817 -0.284574 14 1 0 -5.084321 -1.312225 -1.239039 15 1 0 -4.717519 1.136936 -1.078331 16 1 0 -2.495868 2.751048 1.099127 17 1 0 -1.724411 2.787002 -0.467715 18 1 0 -3.479328 3.007464 -0.359669 19 6 0 1.227233 0.502329 0.182385 20 6 0 1.608791 1.783181 0.843492 21 1 0 0.689956 2.331326 1.068919 22 1 0 2.147839 1.603066 1.771569 23 1 0 2.237663 2.383853 0.184637 24 6 0 0.819154 0.483213 -1.252236 25 1 0 1.531313 1.048294 -1.854924 26 1 0 0.766986 -0.532210 -1.640233 27 1 0 -0.166652 0.946327 -1.355758 28 1 0 1.230487 -0.402963 0.751209 29 35 0 3.730650 -0.366101 -0.234286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229008 0.2328479 0.2091079 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.59912 -62.25376 -56.07174 -56.07055 -56.07049 Alpha occ. eigenvalues -- -18.93984 -10.12629 -10.08348 -10.05284 -10.05109 Alpha occ. eigenvalues -- -10.04935 -10.04796 -10.04713 -10.04624 -10.04549 Alpha occ. eigenvalues -- -10.04445 -10.04258 -8.47202 -6.29733 -6.29352 Alpha occ. eigenvalues -- -6.29336 -2.40854 -2.40754 -2.40742 -2.40438 Alpha occ. eigenvalues -- -2.40437 -0.85019 -0.72100 -0.68423 -0.66042 Alpha occ. eigenvalues -- -0.62278 -0.58782 -0.56100 -0.55442 -0.54674 Alpha occ. eigenvalues -- -0.46696 -0.45415 -0.45105 -0.37136 -0.35984 Alpha occ. eigenvalues -- -0.35200 -0.33649 -0.31619 -0.30655 -0.30503 Alpha occ. eigenvalues -- -0.29420 -0.28967 -0.28632 -0.28492 -0.26643 Alpha occ. eigenvalues -- -0.25834 -0.25445 -0.24633 -0.23401 -0.22547 Alpha occ. eigenvalues -- -0.22163 -0.19121 -0.12580 -0.12114 -0.10372 Alpha occ. eigenvalues -- -0.10256 -0.10167 -0.06881 Alpha virt. eigenvalues -- 0.05863 0.09199 0.10171 0.10802 0.11064 Alpha virt. eigenvalues -- 0.12007 0.12199 0.12537 0.13419 0.14008 Alpha virt. eigenvalues -- 0.14401 0.14584 0.14785 0.15455 0.16563 Alpha virt. eigenvalues -- 0.16666 0.17009 0.17203 0.17481 0.17895 Alpha virt. eigenvalues -- 0.18617 0.19487 0.19869 0.20308 0.20601 Alpha virt. eigenvalues -- 0.21472 0.21565 0.22042 0.22503 0.23895 Alpha virt. eigenvalues -- 0.23975 0.24477 0.24579 0.24968 0.25612 Alpha virt. eigenvalues -- 0.25661 0.26089 0.26281 0.27348 0.27725 Alpha virt. eigenvalues -- 0.28213 0.28934 0.29288 0.29799 0.30211 Alpha virt. eigenvalues -- 0.30642 0.30982 0.31132 0.31778 0.32378 Alpha virt. eigenvalues -- 0.32654 0.32934 0.33510 0.33603 0.34087 Alpha virt. eigenvalues -- 0.34571 0.35348 0.35685 0.36178 0.36818 Alpha virt. eigenvalues -- 0.37578 0.37973 0.38494 0.39006 0.39308 Alpha virt. eigenvalues -- 0.40137 0.40823 0.41383 0.41810 0.42521 Alpha virt. eigenvalues -- 0.43163 0.44000 0.45256 0.46384 0.47193 Alpha virt. eigenvalues -- 0.48058 0.48699 0.49471 0.49706 0.50113 Alpha virt. eigenvalues -- 0.50983 0.51544 0.52931 0.53748 0.53901 Alpha virt. eigenvalues -- 0.54317 0.55747 0.56317 0.56685 0.57911 Alpha virt. eigenvalues -- 0.58630 0.59577 0.60578 0.61607 0.62512 Alpha virt. eigenvalues -- 0.62639 0.63161 0.63650 0.64160 0.64394 Alpha virt. eigenvalues -- 0.65345 0.66163 0.66639 0.66852 0.68112 Alpha virt. eigenvalues -- 0.68631 0.68913 0.69398 0.70107 0.70552 Alpha virt. eigenvalues -- 0.71711 0.72434 0.73037 0.74095 0.74146 Alpha virt. eigenvalues -- 0.74897 0.75759 0.76063 0.76754 0.77226 Alpha virt. eigenvalues -- 0.77909 0.78653 0.79220 0.79735 0.80169 Alpha virt. eigenvalues -- 0.80621 0.81492 0.82047 0.83147 0.83750 Alpha virt. eigenvalues -- 0.83994 0.84492 0.85818 0.86150 0.86968 Alpha virt. eigenvalues -- 0.87948 0.88730 0.90466 0.90939 0.92083 Alpha virt. eigenvalues -- 0.92396 0.92920 0.93824 0.95421 0.95860 Alpha virt. eigenvalues -- 0.96893 0.97503 0.98094 0.99392 1.01457 Alpha virt. eigenvalues -- 1.01880 1.03763 1.05458 1.06597 1.08018 Alpha virt. eigenvalues -- 1.08988 1.11618 1.12023 1.13416 1.14108 Alpha virt. eigenvalues -- 1.15221 1.16736 1.18158 1.18473 1.20402 Alpha virt. eigenvalues -- 1.20963 1.22586 1.24395 1.27121 1.27416 Alpha virt. eigenvalues -- 1.28009 1.28908 1.31168 1.31979 1.32827 Alpha virt. eigenvalues -- 1.33397 1.34509 1.34746 1.36796 1.38003 Alpha virt. eigenvalues -- 1.39341 1.40628 1.41598 1.42485 1.43135 Alpha virt. eigenvalues -- 1.43843 1.44744 1.46003 1.46464 1.47377 Alpha virt. eigenvalues -- 1.48832 1.49894 1.50484 1.51336 1.52252 Alpha virt. eigenvalues -- 1.54216 1.55363 1.56096 1.57067 1.59497 Alpha virt. eigenvalues -- 1.60368 1.61688 1.64390 1.66867 1.68722 Alpha virt. eigenvalues -- 1.71249 1.72356 1.73353 1.76664 1.82383 Alpha virt. eigenvalues -- 1.84531 1.85757 1.86787 1.89048 1.90788 Alpha virt. eigenvalues -- 1.91365 1.92451 1.93397 1.95037 1.97585 Alpha virt. eigenvalues -- 1.97873 1.98728 2.01568 2.03178 2.03583 Alpha virt. eigenvalues -- 2.05258 2.05528 2.07535 2.09788 2.11196 Alpha virt. eigenvalues -- 2.12013 2.13041 2.13190 2.16805 2.18310 Alpha virt. eigenvalues -- 2.20197 2.21121 2.23403 2.24270 2.25483 Alpha virt. eigenvalues -- 2.27343 2.30152 2.32699 2.33200 2.33823 Alpha virt. eigenvalues -- 2.35415 2.36279 2.36554 2.38376 2.38697 Alpha virt. eigenvalues -- 2.39989 2.44540 2.45320 2.45623 2.47081 Alpha virt. eigenvalues -- 2.48716 2.48997 2.49509 2.51677 2.53486 Alpha virt. eigenvalues -- 2.56166 2.56322 2.58449 2.60583 2.63072 Alpha virt. eigenvalues -- 2.67888 2.68631 2.69444 2.77224 2.79128 Alpha virt. eigenvalues -- 2.79434 2.79718 2.81491 2.82405 2.83328 Alpha virt. eigenvalues -- 2.83936 2.85613 2.86450 2.88545 2.89601 Alpha virt. eigenvalues -- 2.90055 2.91964 2.93928 2.95120 2.98005 Alpha virt. eigenvalues -- 2.98084 2.99580 3.02424 3.05798 3.07155 Alpha virt. eigenvalues -- 3.08301 3.11630 3.19682 3.21145 3.22419 Alpha virt. eigenvalues -- 3.23207 3.25142 3.27327 3.28063 3.30427 Alpha virt. eigenvalues -- 3.31130 3.32155 3.33630 3.34157 3.35379 Alpha virt. eigenvalues -- 3.36716 3.38961 3.41044 3.41849 3.42746 Alpha virt. eigenvalues -- 3.44419 3.45145 3.47813 3.50756 3.51422 Alpha virt. eigenvalues -- 3.52584 3.54471 3.56104 3.56965 3.59554 Alpha virt. eigenvalues -- 3.60674 3.62155 3.62288 3.63664 3.64021 Alpha virt. eigenvalues -- 3.64463 3.65502 3.67704 3.69312 3.70259 Alpha virt. eigenvalues -- 3.71189 3.72305 3.72802 3.73972 3.75209 Alpha virt. eigenvalues -- 3.76491 3.76771 3.78691 3.79352 3.81490 Alpha virt. eigenvalues -- 3.82438 3.84088 3.87271 3.88217 3.89137 Alpha virt. eigenvalues -- 3.91905 3.95234 3.95962 3.98547 3.98876 Alpha virt. eigenvalues -- 4.02633 4.07136 4.10240 4.14816 4.19111 Alpha virt. eigenvalues -- 4.19468 4.24865 4.26352 4.31892 4.32411 Alpha virt. eigenvalues -- 4.33318 4.34565 4.36311 4.36889 4.40603 Alpha virt. eigenvalues -- 4.42297 4.47371 4.49045 4.53422 4.62655 Alpha virt. eigenvalues -- 4.72196 4.75469 4.79095 4.97808 4.99558 Alpha virt. eigenvalues -- 5.35112 5.40285 5.61268 6.17669 6.41233 Alpha virt. eigenvalues -- 6.42378 6.46691 6.49894 6.52395 6.96904 Alpha virt. eigenvalues -- 7.07947 7.16386 7.31715 7.48022 7.53623 Alpha virt. eigenvalues -- 7.77498 7.79039 7.87939 23.79652 23.93747 Alpha virt. eigenvalues -- 24.05951 24.08209 24.12774 24.18127 24.20860 Alpha virt. eigenvalues -- 24.24019 24.30856 24.31154 24.39508 48.21766 Alpha virt. eigenvalues -- 50.28045 289.99025 290.00521 290.091851021.02912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.973523 0.210151 -0.235727 -0.010131 0.208421 -0.616775 2 C 0.210151 10.719183 -2.240914 0.970271 -0.923723 1.231204 3 C -0.235727 -2.240914 9.295802 -0.541250 0.513828 -1.912904 4 C -0.010131 0.970271 -0.541250 6.143491 -0.359430 1.117587 5 C 0.208421 -0.923723 0.513828 -0.359430 8.004717 -1.966714 6 C -0.616775 1.231204 -1.912904 1.117587 -1.966714 11.963304 7 C -0.109991 -4.079151 1.335597 -1.519482 1.221860 -5.201420 8 O -0.098632 -0.077661 -0.099670 0.007945 -0.054643 0.003349 9 C -0.127469 -0.543888 0.151100 -0.022544 -0.386694 0.380123 10 H -0.000735 0.030830 0.009745 -0.006630 -0.003896 -0.005295 11 H 0.001831 -0.000247 -0.003750 -0.004113 -0.037247 -0.058133 12 H 0.000394 -0.004538 -0.005068 0.020450 0.007565 -0.109464 13 H -0.003519 -0.033209 0.052041 -0.040187 0.329925 -0.024775 14 H 0.002447 0.013112 -0.048566 0.386531 -0.043669 0.012968 15 H 0.028236 -0.032348 0.324724 -0.030163 0.054073 -0.036174 16 H 0.426927 -0.068789 -0.089062 -0.003067 -0.003266 0.010920 17 H 0.414402 -0.026161 0.012959 -0.003716 0.006700 0.037403 18 H 0.418035 -0.118896 0.055989 0.019706 -0.004733 -0.002928 19 C 0.015908 0.093072 -0.085098 0.040214 -0.064027 0.548821 20 C 0.006225 0.023176 0.037252 -0.012071 0.003314 -0.225019 21 H -0.003057 -0.020872 -0.006505 0.000411 0.000438 0.029833 22 H 0.000922 -0.002725 0.000142 -0.000054 0.000217 -0.000462 23 H -0.000467 -0.000680 0.000069 -0.000008 0.000103 -0.000453 24 C -0.018051 -0.058129 0.005331 -0.003652 0.053139 -0.070806 25 H 0.001382 -0.007122 -0.005874 0.000625 0.000769 0.013604 26 H 0.001809 -0.017793 -0.005933 0.000802 0.008759 0.007418 27 H -0.014814 0.091616 0.034997 0.002659 -0.013194 0.015726 28 H -0.000894 -0.005127 -0.000111 -0.000280 0.006600 0.035055 29 Br 0.001905 0.018041 0.000856 0.000149 -0.004984 -0.029372 7 8 9 10 11 12 1 C -0.109991 -0.098632 -0.127469 -0.000735 0.001831 0.000394 2 C -4.079151 -0.077661 -0.543888 0.030830 -0.000247 -0.004538 3 C 1.335597 -0.099670 0.151100 0.009745 -0.003750 -0.005068 4 C -1.519482 0.007945 -0.022544 -0.006630 -0.004113 0.020450 5 C 1.221860 -0.054643 -0.386694 -0.003896 -0.037247 0.007565 6 C -5.201420 0.003349 0.380123 -0.005295 -0.058133 -0.109464 7 C 15.046274 0.334048 -0.249575 -0.073663 0.062958 0.028622 8 O 0.334048 8.726434 -0.047718 0.000916 -0.002627 0.000735 9 C -0.249575 -0.047718 6.097021 0.408814 0.407929 0.416788 10 H -0.073663 0.000916 0.408814 0.585654 -0.041162 -0.032764 11 H 0.062958 -0.002627 0.407929 -0.041162 0.570512 -0.028631 12 H 0.028622 0.000735 0.416788 -0.032764 -0.028631 0.612349 13 H -0.002176 -0.001191 0.027741 0.000614 0.000216 0.004069 14 H 0.001848 0.000205 0.002047 0.000020 0.000020 -0.000094 15 H 0.001291 -0.001405 -0.003340 -0.000003 -0.000002 0.000002 16 H 0.088272 -0.001043 0.001082 -0.000000 -0.000000 0.000002 17 H -0.087954 0.004158 0.000461 -0.000008 -0.000004 -0.000001 18 H -0.007923 0.000861 0.000337 -0.000000 0.000001 -0.000001 19 C -0.765579 0.175191 0.023397 -0.001592 -0.003366 0.000085 20 C 0.211017 -0.117838 -0.012151 -0.002788 0.004067 0.000135 21 H 0.009966 -0.025716 0.003658 -0.000018 -0.000020 0.000001 22 H -0.000935 0.002295 -0.000336 0.000003 -0.000019 -0.000002 23 H -0.001600 0.004539 -0.001281 0.000007 -0.000001 0.000000 24 C 0.190208 -0.071539 -0.040264 -0.000847 -0.001049 0.001260 25 H -0.006670 0.002419 -0.000901 -0.000035 -0.000013 0.000001 26 H 0.013554 0.000475 -0.008902 0.001207 -0.000014 -0.000039 27 H -0.115434 -0.013352 0.008083 -0.000208 0.000077 -0.000003 28 H -0.037503 -0.035088 -0.006320 0.000179 0.001278 -0.000030 29 Br -0.004525 0.018751 0.014860 0.002948 -0.000229 -0.000122 13 14 15 16 17 18 1 C -0.003519 0.002447 0.028236 0.426927 0.414402 0.418035 2 C -0.033209 0.013112 -0.032348 -0.068789 -0.026161 -0.118896 3 C 0.052041 -0.048566 0.324724 -0.089062 0.012959 0.055989 4 C -0.040187 0.386531 -0.030163 -0.003067 -0.003716 0.019706 5 C 0.329925 -0.043669 0.054073 -0.003266 0.006700 -0.004733 6 C -0.024775 0.012968 -0.036174 0.010920 0.037403 -0.002928 7 C -0.002176 0.001848 0.001291 0.088272 -0.087954 -0.007923 8 O -0.001191 0.000205 -0.001405 -0.001043 0.004158 0.000861 9 C 0.027741 0.002047 -0.003340 0.001082 0.000461 0.000337 10 H 0.000614 0.000020 -0.000003 -0.000000 -0.000008 -0.000000 11 H 0.000216 0.000020 -0.000002 -0.000000 -0.000004 0.000001 12 H 0.004069 -0.000094 0.000002 0.000002 -0.000001 -0.000001 13 H 0.650740 -0.006559 -0.000817 -0.000003 -0.000002 0.000002 14 H -0.006559 0.641948 -0.006529 0.000019 0.000025 -0.000100 15 H -0.000817 -0.006529 0.653206 0.000441 0.000308 0.004130 16 H -0.000003 0.000019 0.000441 0.591065 -0.042546 -0.032933 17 H -0.000002 0.000025 0.000308 -0.042546 0.608382 -0.034501 18 H 0.000002 -0.000100 0.004130 -0.032933 -0.034501 0.617947 19 C 0.000962 -0.000009 -0.000274 -0.003693 0.011726 -0.001118 20 C -0.000090 0.000012 0.000030 0.000989 -0.006066 0.000512 21 H -0.000000 0.000000 -0.000002 0.001024 -0.000939 0.000055 22 H 0.000000 0.000000 0.000000 -0.000033 0.000045 -0.000001 23 H 0.000000 -0.000000 0.000000 -0.000020 0.000104 0.000002 24 C -0.000495 0.000039 -0.000008 0.002784 -0.003216 0.000494 25 H -0.000000 0.000000 0.000001 -0.000007 0.000161 -0.000001 26 H 0.000002 -0.000000 0.000003 -0.000012 0.000073 -0.000005 27 H 0.000006 0.000001 -0.000018 0.000394 -0.001560 0.000062 28 H -0.000001 0.000000 -0.000001 0.000035 -0.000071 0.000003 29 Br -0.000014 0.000000 0.000006 -0.000107 0.000277 -0.000007 19 20 21 22 23 24 1 C 0.015908 0.006225 -0.003057 0.000922 -0.000467 -0.018051 2 C 0.093072 0.023176 -0.020872 -0.002725 -0.000680 -0.058129 3 C -0.085098 0.037252 -0.006505 0.000142 0.000069 0.005331 4 C 0.040214 -0.012071 0.000411 -0.000054 -0.000008 -0.003652 5 C -0.064027 0.003314 0.000438 0.000217 0.000103 0.053139 6 C 0.548821 -0.225019 0.029833 -0.000462 -0.000453 -0.070806 7 C -0.765579 0.211017 0.009966 -0.000935 -0.001600 0.190208 8 O 0.175191 -0.117838 -0.025716 0.002295 0.004539 -0.071539 9 C 0.023397 -0.012151 0.003658 -0.000336 -0.001281 -0.040264 10 H -0.001592 -0.002788 -0.000018 0.000003 0.000007 -0.000847 11 H -0.003366 0.004067 -0.000020 -0.000019 -0.000001 -0.001049 12 H 0.000085 0.000135 0.000001 -0.000002 0.000000 0.001260 13 H 0.000962 -0.000090 -0.000000 0.000000 0.000000 -0.000495 14 H -0.000009 0.000012 0.000000 0.000000 -0.000000 0.000039 15 H -0.000274 0.000030 -0.000002 0.000000 0.000000 -0.000008 16 H -0.003693 0.000989 0.001024 -0.000033 -0.000020 0.002784 17 H 0.011726 -0.006066 -0.000939 0.000045 0.000104 -0.003216 18 H -0.001118 0.000512 0.000055 -0.000001 0.000002 0.000494 19 C 5.732152 -0.150803 -0.018366 0.012262 -0.089307 -0.185820 20 C -0.150803 5.552478 0.407767 0.369102 0.438942 -0.009331 21 H -0.018366 0.407767 0.540593 -0.031382 -0.034855 -0.018524 22 H 0.012262 0.369102 -0.031382 0.557100 -0.025979 0.005980 23 H -0.089307 0.438942 -0.034855 -0.025979 0.566561 0.013862 24 C -0.185820 -0.009331 -0.018524 0.005980 0.013862 5.553776 25 H -0.055489 0.006231 0.000330 -0.000210 0.004559 0.416874 26 H 0.007036 -0.000703 -0.000309 -0.000369 -0.000150 0.386317 27 H -0.033794 -0.003963 0.002132 -0.000406 0.000343 0.398374 28 H 0.445608 -0.034670 0.001551 -0.007584 0.005901 -0.025702 29 Br 0.186467 -0.090289 0.006730 -0.004973 -0.008339 -0.089264 25 26 27 28 29 1 C 0.001382 0.001809 -0.014814 -0.000894 0.001905 2 C -0.007122 -0.017793 0.091616 -0.005127 0.018041 3 C -0.005874 -0.005933 0.034997 -0.000111 0.000856 4 C 0.000625 0.000802 0.002659 -0.000280 0.000149 5 C 0.000769 0.008759 -0.013194 0.006600 -0.004984 6 C 0.013604 0.007418 0.015726 0.035055 -0.029372 7 C -0.006670 0.013554 -0.115434 -0.037503 -0.004525 8 O 0.002419 0.000475 -0.013352 -0.035088 0.018751 9 C -0.000901 -0.008902 0.008083 -0.006320 0.014860 10 H -0.000035 0.001207 -0.000208 0.000179 0.002948 11 H -0.000013 -0.000014 0.000077 0.001278 -0.000229 12 H 0.000001 -0.000039 -0.000003 -0.000030 -0.000122 13 H -0.000000 0.000002 0.000006 -0.000001 -0.000014 14 H 0.000000 -0.000000 0.000001 0.000000 0.000000 15 H 0.000001 0.000003 -0.000018 -0.000001 0.000006 16 H -0.000007 -0.000012 0.000394 0.000035 -0.000107 17 H 0.000161 0.000073 -0.001560 -0.000071 0.000277 18 H -0.000001 -0.000005 0.000062 0.000003 -0.000007 19 C -0.055489 0.007036 -0.033794 0.445608 0.186467 20 C 0.006231 -0.000703 -0.003963 -0.034670 -0.090289 21 H 0.000330 -0.000309 0.002132 0.001551 0.006730 22 H -0.000210 -0.000369 -0.000406 -0.007584 -0.004973 23 H 0.004559 -0.000150 0.000343 0.005901 -0.008339 24 C 0.416874 0.386317 0.398374 -0.025702 -0.089264 25 H 0.554486 -0.026667 -0.033540 0.005436 -0.008219 26 H -0.026667 0.545007 -0.032176 -0.009085 -0.002699 27 H -0.033540 -0.032176 0.560616 0.002223 0.007494 28 H 0.005436 -0.009085 0.002223 0.529706 -0.029135 29 Br -0.008219 -0.002699 0.007494 -0.029135 35.705156 Mulliken charges: 1 1 C -0.472258 2 C 0.861315 3 C -0.550000 4 C -0.154065 5 C -0.554208 6 C 0.853378 7 C -0.281933 8 O -0.634198 9 C -0.492056 10 H 0.128708 11 H 0.131738 12 H 0.088299 13 H 0.046722 14 H 0.044284 15 H 0.044636 16 H 0.120628 17 H 0.109558 18 H 0.085012 19 C 0.165433 20 C -0.395468 21 H 0.156077 22 H 0.127403 23 H 0.128148 24 C -0.431744 25 H 0.137872 26 H 0.132394 27 H 0.137661 28 H 0.158027 29 Br -0.691363 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157060 2 C 0.861315 3 C -0.505364 4 C -0.109780 5 C -0.507486 6 C 0.853378 7 C -0.281933 8 O -0.634198 9 C -0.143311 19 C 0.323460 20 C 0.016160 24 C -0.023818 29 Br -0.691363 Electronic spatial extent (au): = 4904.3486 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4282 Y= 1.4516 Z= -0.6653 Tot= 4.7073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.9290 YY= -101.6360 ZZ= -103.9791 XY= 4.5348 XZ= 4.0239 YZ= -1.8678 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0810 YY= 21.2120 ZZ= 18.8689 XY= 4.5348 XZ= 4.0239 YZ= -1.8678 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3768 YYY= -7.7482 ZZZ= -0.1011 XYY= 40.5448 XXY= 25.8997 XXZ= 7.9497 XZZ= 46.8424 YZZ= -0.3582 YYZ= -2.4879 XYZ= 0.1230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5745.5905 YYYY= -1231.1290 ZZZZ= -448.4211 XXXY= -13.1158 XXXZ= 45.9792 YYYX= -16.2092 YYYZ= 6.3993 ZZZX= -36.7523 ZZZY= 1.4479 XXYY= -1021.6764 XXZZ= -904.6943 YYZZ= -280.2118 XXYZ= -1.2148 YYXZ= -6.7627 ZZXY= -15.5727 N-N= 1.042496453683D+03 E-N=-9.429746959286D+03 KE= 3.073311560473D+03 B after Tr= -0.022655 -0.110403 0.022906 Rot= 0.999901 0.009234 0.003317 0.010070 Ang= 1.61 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 O,7,B7,2,A6,3,D5,0 C,6,B8,7,A7,2,D6,0 H,9,B9,6,A8,7,D7,0 H,9,B10,6,A9,7,D8,0 H,9,B11,6,A10,7,D9,0 H,5,B12,6,A11,7,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,4,A13,5,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 C,8,B18,2,A17,3,D16,0 C,19,B19,1,A18,2,D17,0 H,20,B20,19,A19,1,D18,0 H,20,B21,19,A20,21,D19,0 H,20,B22,19,A21,21,D20,0 C,19,B23,20,A22,21,D21,0 H,24,B24,19,A23,20,D22,0 H,24,B25,19,A24,20,D23,0 H,24,B26,19,A25,20,D24,0 H,19,B27,20,A26,21,D25,0 Br,19,B28,2,A27,3,D26,0 Variables: B1=1.50583699 B2=1.39092292 B3=1.39319544 B4=1.3941428 B5=1.3901333 B6=1.42996435 B7=1.30269868 B8=1.50494215 B9=1.0952392 B10=1.09334712 B11=1.09326742 B12=1.08742369 B13=1.08440575 B14=1.08751746 B15=1.09455764 B16=1.09426009 B17=1.09351683 B18=2.21007158 B19=1.49105049 B20=1.09340634 B21=1.08827343 B22=1.09104432 B23=1.49165413 B24=1.09074323 B25=1.08827683 B26=1.09407712 B27=1.06916958 B28=2.6823277 A1=121.18078135 A2=121.52548745 A3=118.76686717 A4=121.72696248 A5=120.20524146 A6=120.30001891 A7=118.83016844 A8=112.10179518 A9=110.74599771 A10=111.02798526 A11=118.83380043 A12=120.62922104 A13=119.52720853 A14=111.02844715 A15=111.87521018 A16=110.97159293 A17=126.9248227 A18=81.54881797 A19=107.87944878 A20=111.26581188 A21=110.65163789 A22=120.49391526 A23=110.25280006 A24=111.59009777 A25=109.39503124 A26=119.38590267 A27=162.34736922 D1=-178.63124052 D2=0.46642212 D3=-0.26123394 D4=-0.36812213 D5=-178.60322585 D6=-179.11211603 D7=-72.14090707 D8=46.38927432 D9=167.54983482 D10=-179.70101476 D11=-179.7988044 D12=-179.51405408 D13=122.39734405 D14=-119.53661299 D15=1.39563943 D16=97.02132166 D17=-158.57310807 D18=10.86603322 D19=119.35269799 D20=-119.69395625 D21=77.25053481 D22=47.82306443 D23=168.49952853 D24=-71.3733329 D25=-101.59687414 D26=5.37998397 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-311+G(2d,p)\C11H16Br1O1(1-)\ESSELMAN \08-Jan-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC)\ \C11H16OBr(-1) SN2 TS 2-bromopropane and 2,6-dimethylphenoxide\\-1,1\C ,0.1467466475,-0.0164538576,-0.0084367917\C,0.0978199312,-0.0122284887 ,1.49659921\C,1.2602494229,-0.1017316277,2.2551593075\C,1.2213368902,- 0.1267648231,3.647586217\C,-0.017103638,-0.0699637278,4.2852952735\C,- 1.2051511115,0.0158858178,3.5686059105\C,-1.1779341406,0.0488715305,2. 1396515904\O,-2.2693147175,0.1053489006,1.4306222531\C,-2.5358305277,0 .0583942672,4.2702726322\H,-3.0019129923,1.0476957051,4.2102834897\H,- 3.2391430779,-0.6404821454,3.8094786074\H,-2.4291608683,-0.1919834865, 5.3291239967\H,-0.0607714655,-0.0986919346,5.371461974\H,2.1369466669, -0.1935779699,4.2247608596\H,2.2191641999,-0.1534270881,1.7447631284\H ,-0.4523637721,-0.8355400771,-0.4185842083\H,-0.2708667054,0.901785041 3,-0.4325140995\H,1.1747579531,-0.1208574226,-0.3663078787\C,-3.503657 957,1.9301248408,1.2545372044\C,-3.9190473652,1.5621286438,-0.12939271 32\H,-3.1668950144,0.8803264626,-0.5355331491\H,-4.8854357352,1.061700 8049,-0.1315256708\H,-3.9833450631,2.4496675996,-0.76067563\C,-2.42064 28656,2.9310221492,1.47884712\H,-2.5903097412,3.8152856162,0.863207561 6\H,-2.3704184789,3.2398760252,2.5211682144\H,-1.4577930929,2.49339064 91,1.1988404679\H,-3.9767620914,1.4559361005,2.0878685333\Br,-5.535630 364,3.6156568722,1.7288280559\\Version=ES64L-G16RevC.01\State=1-A\HF=- 3078.3863789\RMSD=2.013e-09\RMSF=6.535e-06\Dipole=1.69508,-0.7047876,- 0.2445977\Quadrupole=-14.429652,-0.9945307,15.4241827,21.1715193,-3.95 47939,1.2532361\PG=C01 [X(C11H16Br1O1)]\\@ The archive entry for this job was punched. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 11 hours 40 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 44 minutes 7.6 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 8 16:24:11 2026.