Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515396/Gau-18087.inp" -scrdir="/scratch/webmo-13362/515396/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18088. 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 9-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1) -------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 2 D10 0 Br 1 B13 2 A12 3 D11 0 H 2 B14 1 A13 14 D12 0 C 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.50219 B2 1.49403 B3 1.40307 B4 1.39423 B5 1.39955 B6 1.39584 B7 1.40292 B8 1.08781 B9 1.08394 B10 1.08661 B11 1.0822 B12 1.09067 B13 2.46406 B14 1.08236 B15 1.39592 B16 1.42466 B17 1.38193 B18 1.40074 B19 1.40514 B20 1.38222 B21 1.07983 B22 1.08801 B23 1.08662 B24 1.08697 B25 1.08439 B26 1.08842 A1 120.19453 A2 123.39838 A3 120.42026 A4 120.18919 A5 119.87719 A6 117.51254 A7 119.66811 A8 119.53856 A9 120.06968 A10 120.07129 A11 121.0591 A12 55.95268 A13 115.10381 A14 127.29318 A15 116.62499 A16 120.12604 A17 119.50536 A18 121.14267 A19 120.19282 A20 120.01014 A21 119.94657 A22 119.57775 A23 120.49323 A24 119.28053 A25 114.91231 D1 28.26788 D2 -177.38649 D3 -0.125 D4 0.22427 D5 -149.31918 D6 -2.12735 D7 -179.84371 D8 179.57444 D9 179.88245 D10 3.5317 D11 -116.68846 D12 102.84697 D13 148.19523 D14 174.19508 D15 177.12851 D16 0.5193 D17 0.17098 D18 -0.41945 D19 -179.84444 D20 -179.96372 D21 -179.80435 D22 -179.26809 D23 -2.55423 D24 -34.72578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5022 estimate D2E/DX2 ! ! R2 R(1,14) 2.4641 estimate D2E/DX2 ! ! R3 R(1,16) 1.3959 estimate D2E/DX2 ! ! R4 R(1,27) 1.0884 estimate D2E/DX2 ! ! R5 R(2,3) 1.494 estimate D2E/DX2 ! ! R6 R(2,14) 2.0453 estimate D2E/DX2 ! ! R7 R(2,15) 1.0824 estimate D2E/DX2 ! ! R8 R(3,4) 1.4031 estimate D2E/DX2 ! ! R9 R(3,8) 1.4029 estimate D2E/DX2 ! ! R10 R(4,5) 1.3942 estimate D2E/DX2 ! ! R11 R(4,13) 1.0907 estimate D2E/DX2 ! ! R12 R(5,6) 1.3995 estimate D2E/DX2 ! ! R13 R(5,12) 1.0822 estimate D2E/DX2 ! ! R14 R(6,7) 1.3958 estimate D2E/DX2 ! ! R15 R(6,11) 1.0866 estimate D2E/DX2 ! ! R16 R(7,8) 1.3992 estimate D2E/DX2 ! ! R17 R(7,10) 1.0839 estimate D2E/DX2 ! ! R18 R(8,9) 1.0878 estimate D2E/DX2 ! ! R19 R(16,17) 1.4247 estimate D2E/DX2 ! ! R20 R(16,21) 1.425 estimate D2E/DX2 ! ! R21 R(17,18) 1.3819 estimate D2E/DX2 ! ! R22 R(17,26) 1.0844 estimate D2E/DX2 ! ! R23 R(18,19) 1.4007 estimate D2E/DX2 ! ! R24 R(18,25) 1.087 estimate D2E/DX2 ! ! R25 R(19,20) 1.4051 estimate D2E/DX2 ! ! R26 R(19,24) 1.0866 estimate D2E/DX2 ! ! R27 R(20,21) 1.3822 estimate D2E/DX2 ! ! R28 R(20,23) 1.088 estimate D2E/DX2 ! ! R29 R(21,22) 1.0798 estimate D2E/DX2 ! ! A1 A(2,1,16) 127.2932 estimate D2E/DX2 ! ! A2 A(2,1,27) 114.9123 estimate D2E/DX2 ! ! A3 A(14,1,16) 113.4538 estimate D2E/DX2 ! ! A4 A(14,1,27) 97.5139 estimate D2E/DX2 ! ! A5 A(16,1,27) 117.7338 estimate D2E/DX2 ! ! A6 A(1,2,3) 120.1945 estimate D2E/DX2 ! ! A7 A(1,2,15) 115.1038 estimate D2E/DX2 ! ! A8 A(3,2,14) 114.6865 estimate D2E/DX2 ! ! A9 A(3,2,15) 112.9701 estimate D2E/DX2 ! ! A10 A(14,2,15) 103.0862 estimate D2E/DX2 ! ! A11 A(2,3,4) 123.3984 estimate D2E/DX2 ! ! A12 A(2,3,8) 117.5125 estimate D2E/DX2 ! ! A13 A(4,3,8) 119.046 estimate D2E/DX2 ! ! A14 A(3,4,5) 120.4203 estimate D2E/DX2 ! ! A15 A(3,4,13) 121.0591 estimate D2E/DX2 ! ! A16 A(5,4,13) 118.5145 estimate D2E/DX2 ! ! A17 A(4,5,6) 120.1892 estimate D2E/DX2 ! ! A18 A(4,5,12) 119.7386 estimate D2E/DX2 ! ! A19 A(6,5,12) 120.0713 estimate D2E/DX2 ! ! A20 A(5,6,7) 119.8772 estimate D2E/DX2 ! ! A21 A(5,6,11) 120.0531 estimate D2E/DX2 ! ! A22 A(7,6,11) 120.0697 estimate D2E/DX2 ! ! A23 A(6,7,8) 119.8885 estimate D2E/DX2 ! ! A24 A(6,7,10) 120.5724 estimate D2E/DX2 ! ! A25 A(8,7,10) 119.5386 estimate D2E/DX2 ! ! A26 A(3,8,7) 120.5775 estimate D2E/DX2 ! ! A27 A(3,8,9) 119.6681 estimate D2E/DX2 ! ! A28 A(7,8,9) 119.7526 estimate D2E/DX2 ! ! A29 A(1,16,17) 116.625 estimate D2E/DX2 ! ! A30 A(1,16,21) 123.643 estimate D2E/DX2 ! ! A31 A(17,16,21) 119.7024 estimate D2E/DX2 ! ! A32 A(16,17,18) 120.126 estimate D2E/DX2 ! ! A33 A(16,17,26) 119.2805 estimate D2E/DX2 ! ! A34 A(18,17,26) 120.5927 estimate D2E/DX2 ! ! A35 A(17,18,19) 119.5054 estimate D2E/DX2 ! ! A36 A(17,18,25) 120.4932 estimate D2E/DX2 ! ! A37 A(19,18,25) 120.0011 estimate D2E/DX2 ! ! A38 A(18,19,20) 121.1427 estimate D2E/DX2 ! ! A39 A(18,19,24) 119.5778 estimate D2E/DX2 ! ! A40 A(20,19,24) 119.2796 estimate D2E/DX2 ! ! A41 A(19,20,21) 120.1928 estimate D2E/DX2 ! ! A42 A(19,20,23) 119.9466 estimate D2E/DX2 ! ! A43 A(21,20,23) 119.859 estimate D2E/DX2 ! ! A44 A(16,21,20) 119.3241 estimate D2E/DX2 ! ! A45 A(16,21,22) 120.6655 estimate D2E/DX2 ! ! A46 A(20,21,22) 120.0101 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 148.1952 estimate D2E/DX2 ! ! D2 D(16,1,2,15) 7.7307 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -34.7258 estimate D2E/DX2 ! ! D4 D(27,1,2,15) -175.1904 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 174.1951 estimate D2E/DX2 ! ! D6 D(2,1,16,21) -7.7965 estimate D2E/DX2 ! ! D7 D(14,1,16,17) 110.0898 estimate D2E/DX2 ! ! D8 D(14,1,16,21) -71.9018 estimate D2E/DX2 ! ! D9 D(27,1,16,17) -2.8118 estimate D2E/DX2 ! ! D10 D(27,1,16,21) 175.1966 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 28.2679 estimate D2E/DX2 ! ! D12 D(1,2,3,8) -149.3192 estimate D2E/DX2 ! ! D13 D(14,2,3,4) -72.7513 estimate D2E/DX2 ! ! D14 D(14,2,3,8) 109.6617 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 169.5072 estimate D2E/DX2 ! ! D16 D(15,2,3,8) -8.0798 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -177.3865 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 3.5317 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 0.1655 estimate D2E/DX2 ! ! D20 D(8,3,4,13) -178.9163 estimate D2E/DX2 ! ! D21 D(2,3,8,7) 177.3871 estimate D2E/DX2 ! ! D22 D(2,3,8,9) -2.1274 estimate D2E/DX2 ! ! D23 D(4,3,8,7) -0.3087 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -179.8231 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.125 estimate D2E/DX2 ! ! D26 D(3,4,5,12) -179.7843 estimate D2E/DX2 ! ! D27 D(13,4,5,6) 178.9799 estimate D2E/DX2 ! ! D28 D(13,4,5,12) -0.6795 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.2243 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.7156 estimate D2E/DX2 ! ! D31 D(12,5,6,7) 179.8825 estimate D2E/DX2 ! ! D32 D(12,5,6,11) -0.0574 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -0.3654 estimate D2E/DX2 ! ! D34 D(5,6,7,10) 179.8917 estimate D2E/DX2 ! ! D35 D(11,6,7,8) 179.5744 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.1684 estimate D2E/DX2 ! ! D37 D(6,7,8,3) 0.4108 estimate D2E/DX2 ! ! D38 D(6,7,8,9) 179.9248 estimate D2E/DX2 ! ! D39 D(10,7,8,3) -179.8437 estimate D2E/DX2 ! ! D40 D(10,7,8,9) -0.3297 estimate D2E/DX2 ! ! D41 D(1,16,17,18) 177.1285 estimate D2E/DX2 ! ! D42 D(1,16,17,26) -2.5542 estimate D2E/DX2 ! ! D43 D(21,16,17,18) -0.9627 estimate D2E/DX2 ! ! D44 D(21,16,17,26) 179.3546 estimate D2E/DX2 ! ! D45 D(1,16,21,20) -177.2385 estimate D2E/DX2 ! ! D46 D(1,16,21,22) 2.5729 estimate D2E/DX2 ! ! D47 D(17,16,21,20) 0.7118 estimate D2E/DX2 ! ! D48 D(17,16,21,22) -179.4768 estimate D2E/DX2 ! ! D49 D(16,17,18,19) 0.5193 estimate D2E/DX2 ! ! D50 D(16,17,18,25) -179.2681 estimate D2E/DX2 ! ! D51 D(26,17,18,19) -179.8022 estimate D2E/DX2 ! ! D52 D(26,17,18,25) 0.4104 estimate D2E/DX2 ! ! D53 D(17,18,19,20) 0.171 estimate D2E/DX2 ! ! D54 D(17,18,19,24) -179.8044 estimate D2E/DX2 ! ! D55 D(25,18,19,20) 179.9594 estimate D2E/DX2 ! ! D56 D(25,18,19,24) -0.0159 estimate D2E/DX2 ! ! D57 D(18,19,20,21) -0.4194 estimate D2E/DX2 ! ! D58 D(18,19,20,23) -179.9637 estimate D2E/DX2 ! ! D59 D(24,19,20,21) 179.556 estimate D2E/DX2 ! ! D60 D(24,19,20,23) 0.0117 estimate D2E/DX2 ! ! D61 D(19,20,21,16) -0.0318 estimate D2E/DX2 ! ! D62 D(19,20,21,22) -179.8444 estimate D2E/DX2 ! ! D63 D(23,20,21,16) 179.5129 estimate D2E/DX2 ! ! D64 D(23,20,21,22) -0.2998 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= 149 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.502188 3 6 0 1.291321 0.000000 2.253589 4 6 0 2.477730 0.554754 1.750321 5 6 0 3.661544 0.472490 2.482238 6 6 0 3.675423 -0.163323 3.728948 7 6 0 2.501412 -0.720587 4.238388 8 6 0 1.313270 -0.634890 3.504431 9 1 0 0.399888 -1.071025 3.902991 10 1 0 2.499713 -1.217137 5.201904 11 1 0 4.598267 -0.222114 4.299580 12 1 0 4.569517 0.907284 2.085128 13 1 0 2.494303 1.071035 0.789725 14 35 0 -0.916990 1.824148 1.379574 15 1 0 -0.755902 -0.623903 1.961391 16 6 0 -0.943774 -0.585274 -0.845781 17 6 0 -0.790891 -0.338893 -2.240621 18 6 0 -1.649000 -0.931014 -3.147692 19 6 0 -2.674683 -1.764781 -2.684131 20 6 0 -2.849282 -2.007515 -1.311176 21 6 0 -1.997905 -1.428344 -0.389080 22 1 0 -2.133241 -1.618906 0.665153 23 1 0 -3.652181 -2.659047 -0.972613 24 1 0 -3.348117 -2.233520 -3.396537 25 1 0 -1.530455 -0.756606 -4.214007 26 1 0 0.007183 0.312193 -2.579840 27 1 0 0.811321 0.562326 -0.458475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502188 0.000000 3 C 2.597340 1.494026 0.000000 4 C 3.083914 2.551170 1.403067 0.000000 5 C 4.448782 3.819771 2.427651 1.394233 0.000000 6 C 5.238365 4.300450 2.808434 2.421790 1.399548 7 C 4.973957 3.776652 2.433720 2.795986 2.419381 8 C 3.795892 2.477245 1.402915 2.418288 2.790261 9 H 4.066982 2.659109 2.159229 3.405080 3.878064 10 H 5.898287 4.627946 3.410893 3.879885 3.406064 11 H 6.299189 5.386910 3.895037 3.405719 2.159318 12 H 5.104058 4.695048 3.405601 2.147544 1.082200 13 H 2.827071 2.806469 2.176507 1.090672 2.141334 14 Br 2.464063 2.045341 2.994671 3.643205 4.899574 15 H 2.192646 1.082364 2.160036 3.448211 4.581178 16 C 1.395923 2.597347 3.865784 4.443659 5.779579 17 C 2.400154 3.840439 4.964713 5.235466 6.541248 18 C 3.673411 5.020694 6.219816 6.574796 7.865609 19 C 4.180065 5.271968 6.574551 7.182755 8.476116 20 C 3.723937 4.479235 5.820847 6.656955 7.932924 21 C 2.486599 3.099788 4.454534 5.342380 6.624727 22 H 2.759349 2.805745 4.107507 5.211856 6.423027 23 H 4.621140 5.151077 6.474343 7.437654 8.673702 24 H 5.266399 6.340031 7.644404 8.258639 9.540327 25 H 4.546713 5.965705 7.096807 7.304686 8.561965 26 H 2.598671 4.093955 5.010839 4.991266 6.245373 27 H 1.088417 2.195142 2.811032 2.766903 4.096295 6 7 8 9 10 6 C 0.000000 7 C 1.395843 0.000000 8 C 2.419205 1.399185 0.000000 9 H 3.403432 2.156780 1.087810 0.000000 10 H 2.159264 1.083940 2.151296 2.473417 0.000000 11 H 1.086609 2.156160 3.404975 4.301665 2.491625 12 H 2.155864 3.400523 3.872450 4.960256 4.302505 13 H 3.399664 3.886289 3.416818 4.320581 4.970220 14 Br 5.528098 5.131664 3.941566 4.060027 5.960997 15 H 4.793020 3.975445 2.581195 2.303384 4.631617 16 C 6.514842 6.142995 4.901128 4.959053 6.987943 17 C 7.457516 7.277535 6.125417 6.300630 8.184776 18 C 8.730808 8.474926 7.287898 7.343682 9.327884 19 C 9.166030 8.706525 7.448404 7.302360 9.447954 20 C 8.448413 7.815611 6.511606 6.214632 8.465025 21 C 7.123558 6.492937 5.172318 4.929397 7.178598 22 H 6.726526 5.920726 4.572552 4.147350 6.496752 23 H 9.056881 8.293303 6.985474 6.535487 8.834566 24 H 10.217062 9.736428 8.479829 8.287462 10.448125 25 H 9.515445 9.364841 8.226535 8.349296 10.252498 26 H 7.313201 7.333215 6.294535 6.640376 8.313067 27 H 5.124856 5.153911 4.170120 4.675413 6.169039 11 12 13 14 15 11 H 0.000000 12 H 2.485994 0.000000 13 H 4.291618 2.451815 0.000000 14 Br 6.567472 5.607157 3.542883 0.000000 15 H 5.856253 5.542557 3.848305 2.521391 0.000000 16 C 7.571053 6.419839 4.151941 3.279974 2.813717 17 C 8.475311 6.999931 4.686511 4.219058 4.211812 18 C 9.746422 8.332568 6.056270 5.350036 5.195639 19 C 10.200385 9.075473 6.843095 5.699438 5.154047 20 C 9.493906 8.664267 6.514995 5.065128 4.123872 21 C 8.182176 7.396479 5.274126 3.856840 2.777482 22 H 7.776458 7.302393 5.354014 3.720791 2.137131 23 H 10.089825 9.469151 7.402608 5.754397 4.597676 24 H 11.243709 10.129276 7.910672 6.722073 6.165860 25 H 10.503718 8.925094 6.676547 6.190701 6.225198 26 H 8.287940 6.552171 4.256239 4.337863 4.699080 27 H 6.131508 4.551148 2.156204 2.820936 3.117544 16 17 18 19 20 16 C 0.000000 17 C 1.424660 0.000000 18 C 2.432216 1.381932 0.000000 19 C 2.786901 2.403858 1.400744 0.000000 20 C 2.422875 2.808050 2.443833 1.405137 0.000000 21 C 1.424968 2.464141 2.824714 2.416295 1.382225 22 H 2.183151 3.447298 3.904545 3.395901 2.137664 23 H 3.413516 3.895888 3.424879 2.164372 1.088010 24 H 3.873491 3.386024 2.155329 1.086623 2.156071 25 H 3.423229 2.148416 1.086968 2.160138 3.424983 26 H 2.171803 1.084391 2.147315 3.393686 3.892293 27 H 2.132452 2.560337 3.938925 4.745651 4.553153 21 22 23 24 25 21 C 0.000000 22 H 1.079832 0.000000 23 H 2.142842 2.464011 0.000000 24 H 3.393549 4.283806 2.479704 0.000000 25 H 3.911497 4.991304 4.315974 2.480610 0.000000 26 H 3.442278 4.340569 4.980200 4.290185 2.485391 27 H 3.443738 3.832853 5.528511 5.809465 4.618173 26 27 26 H 0.000000 27 H 2.282410 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.604758 -0.284722 -0.498715 2 6 0 0.501213 0.076132 0.451643 3 6 0 1.899426 -0.377404 0.184400 4 6 0 2.400936 -0.616281 -1.104019 5 6 0 3.700265 -1.090600 -1.279095 6 6 0 4.517558 -1.330352 -0.168560 7 6 0 4.028272 -1.098182 1.117936 8 6 0 2.725201 -0.619354 1.292429 9 1 0 2.345721 -0.440355 2.296065 10 1 0 4.650892 -1.281697 1.986034 11 1 0 5.531420 -1.695622 -0.307768 12 1 0 4.077041 -1.267717 -2.278008 13 1 0 1.793601 -0.422846 -1.989058 14 35 0 0.125526 2.024434 -0.044741 15 1 0 0.237044 0.035141 1.500474 16 6 0 -1.945984 -0.514601 -0.187476 17 6 0 -2.830382 -0.718418 -1.285635 18 6 0 -4.161856 -1.010817 -1.058884 19 6 0 -4.635552 -1.094036 0.256703 20 6 0 -3.780847 -0.881760 1.351613 21 6 0 -2.444949 -0.593291 1.144957 22 1 0 -1.790209 -0.433169 1.988588 23 1 0 -4.169354 -0.951792 2.365479 24 1 0 -5.681578 -1.327028 0.436408 25 1 0 -4.839266 -1.179124 -1.892123 26 1 0 -2.445592 -0.646549 -2.296909 27 1 0 -0.314409 -0.322330 -1.547016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7983534 0.2507124 0.2227130 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1193.6975091145 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.70D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15390675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1483 151. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-14 for 1555 1523. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -3112.21744871 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94903 -61.91091 -56.43160 -56.42803 -56.42728 Alpha occ. eigenvalues -- -10.31224 -10.30317 -10.25456 -10.24719 -10.24708 Alpha occ. eigenvalues -- -10.24690 -10.23252 -10.23094 -10.22928 -10.21646 Alpha occ. eigenvalues -- -10.21552 -10.21044 -10.20827 -10.20781 -8.62188 Alpha occ. eigenvalues -- -6.57554 -6.56413 -6.56155 -2.69123 -2.68865 Alpha occ. eigenvalues -- -2.68658 -2.67750 -2.67739 -0.92147 -0.89255 Alpha occ. eigenvalues -- -0.86380 -0.81447 -0.79306 -0.77812 -0.76520 Alpha occ. eigenvalues -- -0.73638 -0.68907 -0.65049 -0.63606 -0.62010 Alpha occ. eigenvalues -- -0.59680 -0.56308 -0.54375 -0.51584 -0.50736 Alpha occ. eigenvalues -- -0.48921 -0.47441 -0.46679 -0.46149 -0.45276 Alpha occ. eigenvalues -- -0.44287 -0.43740 -0.43195 -0.41442 -0.39614 Alpha occ. eigenvalues -- -0.38304 -0.37671 -0.37237 -0.36217 -0.34412 Alpha occ. eigenvalues -- -0.31914 -0.29781 -0.29579 -0.27080 -0.26997 Alpha virt. eigenvalues -- -0.15618 -0.07849 -0.03909 -0.02209 -0.01455 Alpha virt. eigenvalues -- 0.00973 0.07001 0.07324 0.08183 0.10568 Alpha virt. eigenvalues -- 0.12375 0.12936 0.13640 0.14318 0.14833 Alpha virt. eigenvalues -- 0.15313 0.16952 0.17656 0.18019 0.19625 Alpha virt. eigenvalues -- 0.20489 0.22851 0.24385 0.25459 0.27149 Alpha virt. eigenvalues -- 0.28431 0.29016 0.30376 0.30486 0.33761 Alpha virt. eigenvalues -- 0.34456 0.36871 0.39500 0.40377 0.41121 Alpha virt. eigenvalues -- 0.42548 0.43754 0.44625 0.44715 0.46384 Alpha virt. eigenvalues -- 0.46978 0.48731 0.49511 0.49901 0.51650 Alpha virt. eigenvalues -- 0.51786 0.52325 0.53647 0.54795 0.54912 Alpha virt. eigenvalues -- 0.55593 0.55736 0.56405 0.57110 0.57695 Alpha virt. eigenvalues -- 0.58101 0.58450 0.58891 0.59228 0.59943 Alpha virt. eigenvalues -- 0.60382 0.60657 0.62521 0.63273 0.65950 Alpha virt. eigenvalues -- 0.66658 0.69788 0.73752 0.75011 0.75542 Alpha virt. eigenvalues -- 0.77443 0.78013 0.80059 0.80750 0.81090 Alpha virt. eigenvalues -- 0.81896 0.82863 0.83391 0.84045 0.84429 Alpha virt. eigenvalues -- 0.87120 0.88442 0.88898 0.90914 0.91661 Alpha virt. eigenvalues -- 0.92608 0.93237 0.94949 0.96456 0.98078 Alpha virt. eigenvalues -- 1.00927 1.01058 1.03982 1.05782 1.08036 Alpha virt. eigenvalues -- 1.09662 1.12013 1.13422 1.14051 1.15203 Alpha virt. eigenvalues -- 1.16400 1.18010 1.20655 1.23812 1.25264 Alpha virt. eigenvalues -- 1.30477 1.33728 1.34602 1.38838 1.40352 Alpha virt. eigenvalues -- 1.41198 1.41548 1.42104 1.43395 1.44404 Alpha virt. eigenvalues -- 1.44974 1.45952 1.46125 1.47338 1.48974 Alpha virt. eigenvalues -- 1.50970 1.56246 1.59409 1.63604 1.70210 Alpha virt. eigenvalues -- 1.75710 1.77053 1.78663 1.80362 1.81705 Alpha virt. eigenvalues -- 1.84488 1.85806 1.87377 1.88800 1.89694 Alpha virt. eigenvalues -- 1.90862 1.92641 1.92876 1.95595 1.99026 Alpha virt. eigenvalues -- 2.00195 2.03055 2.03840 2.07152 2.07814 Alpha virt. eigenvalues -- 2.11243 2.11725 2.12518 2.12623 2.14899 Alpha virt. eigenvalues -- 2.15335 2.19232 2.22593 2.24811 2.26016 Alpha virt. eigenvalues -- 2.27103 2.28370 2.28670 2.35976 2.38613 Alpha virt. eigenvalues -- 2.41925 2.44270 2.50099 2.55474 2.56594 Alpha virt. eigenvalues -- 2.57132 2.59399 2.61598 2.63168 2.67701 Alpha virt. eigenvalues -- 2.70158 2.70260 2.71099 2.72373 2.72913 Alpha virt. eigenvalues -- 2.76502 2.83389 2.87583 2.89408 3.06715 Alpha virt. eigenvalues -- 3.10326 3.36252 3.38897 4.03900 4.06615 Alpha virt. eigenvalues -- 4.07086 4.07881 4.09546 4.10853 4.20488 Alpha virt. eigenvalues -- 4.26119 4.28148 4.30937 4.37311 4.42691 Alpha virt. eigenvalues -- 4.66413 4.68865 8.59878 73.31612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231951 0.264299 -0.020518 -0.003531 0.000120 0.000004 2 C 0.264299 5.357331 0.301851 -0.066418 0.006591 0.000297 3 C -0.020518 0.301851 4.691224 0.528000 -0.017468 -0.033064 4 C -0.003531 -0.066418 0.528000 4.981990 0.529559 -0.037772 5 C 0.000120 0.006591 -0.017468 0.529559 4.860897 0.539327 6 C 0.000004 0.000297 -0.033064 -0.037772 0.539327 4.855947 7 C -0.000199 0.006474 -0.021944 -0.042893 -0.026744 0.542822 8 C 0.003690 -0.044087 0.534165 -0.048684 -0.043787 -0.036541 9 H 0.000213 -0.009829 -0.043796 0.005075 0.000254 0.004376 10 H 0.000002 -0.000175 0.003580 0.000715 0.004242 -0.039613 11 H -0.000000 0.000007 0.000619 0.004711 -0.040158 0.364081 12 H 0.000006 -0.000186 0.003288 -0.036385 0.363710 -0.039327 13 H 0.002094 -0.011666 -0.043440 0.358140 -0.035216 0.004356 14 Br -0.009045 0.190260 -0.051671 0.000296 -0.000031 0.000032 15 H -0.039655 0.363315 -0.029381 0.004384 -0.000093 -0.000001 16 C 0.434391 -0.023125 0.002331 0.000733 -0.000007 0.000000 17 C -0.035474 0.005366 -0.000146 -0.000013 0.000000 -0.000000 18 C 0.006967 -0.000238 0.000001 -0.000000 0.000000 -0.000000 19 C 0.000388 0.000007 0.000000 0.000000 -0.000000 0.000000 20 C 0.007737 0.000176 -0.000007 -0.000000 0.000000 0.000000 21 C -0.063987 -0.007230 0.000347 -0.000004 0.000000 0.000000 22 H -0.011054 0.003857 0.000168 0.000003 -0.000000 0.000000 23 H -0.000210 0.000003 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000190 0.000002 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.007843 0.000223 -0.000002 0.000000 -0.000000 -0.000000 27 H 0.351771 -0.043356 -0.004306 0.003719 0.000035 -0.000001 7 8 9 10 11 12 1 C -0.000199 0.003690 0.000213 0.000002 -0.000000 0.000006 2 C 0.006474 -0.044087 -0.009829 -0.000175 0.000007 -0.000186 3 C -0.021944 0.534165 -0.043796 0.003580 0.000619 0.003288 4 C -0.042893 -0.048684 0.005075 0.000715 0.004711 -0.036385 5 C -0.026744 -0.043787 0.000254 0.004242 -0.040158 0.363710 6 C 0.542822 -0.036541 0.004376 -0.039613 0.364081 -0.039327 7 C 4.869161 0.521638 -0.036887 0.363649 -0.040540 0.004221 8 C 0.521638 4.965084 0.360803 -0.036800 0.004519 0.000786 9 H -0.036887 0.360803 0.544015 -0.004829 -0.000150 0.000014 10 H 0.363649 -0.036800 -0.004829 0.546194 -0.004901 -0.000158 11 H -0.040540 0.004519 -0.000150 -0.004901 0.548908 -0.004860 12 H 0.004221 0.000786 0.000014 -0.000158 -0.004860 0.545115 13 H 0.000313 0.004773 -0.000138 0.000014 -0.000156 -0.004871 14 Br -0.000089 -0.001967 0.000223 0.000002 -0.000000 0.000001 15 H 0.000199 -0.004385 0.006355 -0.000010 -0.000000 0.000002 16 C 0.000001 -0.000100 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 19 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C -0.000000 -0.000013 -0.000004 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000022 0.000001 0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000002 0.000071 0.000000 0.000000 -0.000000 0.000003 13 14 15 16 17 18 1 C 0.002094 -0.009045 -0.039655 0.434391 -0.035474 0.006967 2 C -0.011666 0.190260 0.363315 -0.023125 0.005366 -0.000238 3 C -0.043440 -0.051671 -0.029381 0.002331 -0.000146 0.000001 4 C 0.358140 0.000296 0.004384 0.000733 -0.000013 -0.000000 5 C -0.035216 -0.000031 -0.000093 -0.000007 0.000000 0.000000 6 C 0.004356 0.000032 -0.000001 0.000000 -0.000000 -0.000000 7 C 0.000313 -0.000089 0.000199 0.000001 0.000000 -0.000000 8 C 0.004773 -0.001967 -0.004385 -0.000100 0.000001 -0.000000 9 H -0.000138 0.000223 0.006355 -0.000000 0.000000 0.000000 10 H 0.000014 0.000002 -0.000010 -0.000000 0.000000 -0.000000 11 H -0.000156 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004871 0.000001 0.000002 0.000000 -0.000000 -0.000000 13 H 0.548168 0.001001 -0.000035 0.000360 -0.000014 -0.000000 14 Br 0.001001 34.921016 -0.031603 -0.020742 -0.002641 0.000035 15 H -0.000035 -0.031603 0.468889 -0.003409 0.000103 0.000002 16 C 0.000360 -0.020742 -0.003409 4.621027 0.471216 -0.019902 17 C -0.000014 -0.002641 0.000103 0.471216 4.964727 0.521268 18 C -0.000000 0.000035 0.000002 -0.019902 0.521268 4.867060 19 C 0.000000 0.000041 -0.000001 -0.029286 -0.033587 0.522105 20 C -0.000000 -0.000183 0.000098 -0.015703 -0.039877 -0.027341 21 C 0.000000 -0.001749 0.002875 0.492669 -0.054203 -0.037384 22 H 0.000001 -0.000033 0.004273 -0.038571 0.004432 0.000087 23 H 0.000000 -0.000001 0.000003 0.003024 0.000646 0.003801 24 H 0.000000 0.000000 -0.000000 0.000426 0.004473 -0.037523 25 H 0.000000 -0.000000 0.000000 0.003132 -0.033240 0.365972 26 H -0.000001 -0.000013 0.000002 -0.043195 0.364870 -0.034169 27 H 0.004153 -0.003782 0.002849 -0.024492 -0.006331 0.000346 19 20 21 22 23 24 1 C 0.000388 0.007737 -0.063987 -0.011054 -0.000210 0.000001 2 C 0.000007 0.000176 -0.007230 0.003857 0.000003 -0.000000 3 C 0.000000 -0.000007 0.000347 0.000168 -0.000000 -0.000000 4 C 0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 5 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 -0.000013 -0.000022 0.000000 -0.000000 9 H 0.000000 -0.000000 -0.000004 0.000001 0.000000 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 14 Br 0.000041 -0.000183 -0.001749 -0.000033 -0.000001 0.000000 15 H -0.000001 0.000098 0.002875 0.004273 0.000003 -0.000000 16 C -0.029286 -0.015703 0.492669 -0.038571 0.003024 0.000426 17 C -0.033587 -0.039877 -0.054203 0.004432 0.000646 0.004473 18 C 0.522105 -0.027341 -0.037384 0.000087 0.003801 -0.037523 19 C 4.844331 0.517305 -0.036169 0.004154 -0.036458 0.364911 20 C 0.517305 4.858572 0.532511 -0.033032 0.365659 -0.037579 21 C -0.036169 0.532511 4.957209 0.359949 -0.033623 0.004628 22 H 0.004154 -0.033032 0.359949 0.505310 -0.004188 -0.000133 23 H -0.036458 0.365659 -0.033623 -0.004188 0.509495 -0.004498 24 H 0.364911 -0.037579 0.004628 -0.000133 -0.004498 0.506058 25 H -0.036924 0.003889 0.000543 0.000013 -0.000125 -0.004520 26 H 0.004168 0.000113 0.004230 -0.000099 0.000013 -0.000133 27 H -0.000001 -0.000119 0.004515 -0.000043 0.000002 -0.000000 25 26 27 1 C -0.000190 -0.007843 0.351771 2 C 0.000002 0.000223 -0.043356 3 C -0.000000 -0.000002 -0.004306 4 C -0.000000 0.000000 0.003719 5 C -0.000000 -0.000000 0.000035 6 C 0.000000 -0.000000 -0.000001 7 C -0.000000 0.000000 0.000002 8 C 0.000000 0.000000 0.000071 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 0.000003 13 H 0.000000 -0.000001 0.004153 14 Br -0.000000 -0.000013 -0.003782 15 H 0.000000 0.000002 0.002849 16 C 0.003132 -0.043195 -0.024492 17 C -0.033240 0.364870 -0.006331 18 C 0.365972 -0.034169 0.000346 19 C -0.036924 0.004168 -0.000001 20 C 0.003889 0.000113 -0.000119 21 C 0.000543 0.004230 0.004515 22 H 0.000013 -0.000099 -0.000043 23 H -0.000125 0.000013 0.000002 24 H -0.004520 -0.000133 -0.000000 25 H 0.509601 -0.004229 -0.000013 26 H -0.004229 0.500982 0.005879 27 H -0.000013 0.005879 0.449275 Mulliken charges: 1 1 C -0.111926 2 C -0.293748 3 C 0.200166 4 C -0.181627 5 C -0.141230 6 C -0.124923 7 C -0.139183 8 C -0.179143 9 H 0.174304 10 H 0.168088 11 H 0.167920 12 H 0.168642 13 H 0.172164 14 Br 0.010641 15 H 0.255223 16 C 0.189222 17 C -0.131577 18 C -0.131087 19 C -0.084985 20 C -0.132219 21 C -0.125110 22 H 0.204927 23 H 0.196457 24 H 0.203889 25 H 0.196088 26 H 0.209204 27 H 0.259825 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147899 2 C -0.038525 3 C 0.200166 4 C -0.009464 5 C 0.027412 6 C 0.042997 7 C 0.028904 8 C -0.004838 14 Br 0.010641 16 C 0.189222 17 C 0.077627 18 C 0.065000 19 C 0.118904 20 C 0.064237 21 C 0.079817 Electronic spatial extent (au): = 4868.2368 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6134 Y= -3.4006 Z= -0.0148 Tot= 6.5631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8778 YY= -96.2205 ZZ= -77.7886 XY= 3.8891 XZ= 0.4452 YZ= 0.6911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.0845 YY= -24.2582 ZZ= -5.8263 XY= 3.8891 XZ= 0.4452 YZ= 0.6911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.2152 YYY= 82.6958 ZZZ= -0.8477 XYY= -3.9206 XXY= -60.3043 XXZ= 2.9029 XZZ= -10.3918 YZZ= 7.8105 YYZ= -2.6750 XYZ= 1.4566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3493.7325 YYYY= -844.7160 ZZZZ= -536.2460 XXXY= 79.8801 XXXZ= -10.7263 YYYX= 15.6953 YYYZ= -5.8888 ZZZX= 0.5662 ZZZY= 1.3263 XXYY= -911.8225 XXZZ= -739.6804 YYZZ= -246.8389 XXYZ= 2.1070 YYXZ= -0.8920 ZZXY= 9.6900 N-N= 1.193697509114D+03 E-N=-9.751633353702D+03 KE= 3.091110409965D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686109 0.007227350 0.021424415 2 6 0.007339433 -0.004232182 -0.015253546 3 6 -0.003529788 -0.001187465 -0.001275217 4 6 0.002538795 0.003939227 -0.004277657 5 6 -0.003795288 -0.001093845 0.001516276 6 6 -0.000273829 -0.000167825 -0.000452280 7 6 -0.003999156 0.001528049 -0.003124314 8 6 0.001479183 -0.001761209 0.002848709 9 1 0.000827972 0.000336694 -0.000162671 10 1 0.000218932 -0.000478541 0.000957139 11 1 -0.000273186 -0.000104564 -0.000414260 12 1 0.001707434 0.000938626 -0.001198675 13 1 -0.000271743 -0.001648827 0.002944945 14 35 -0.001021736 0.008644954 0.003777980 15 1 -0.000502628 -0.002204579 0.000294757 16 6 -0.000346199 -0.004149945 -0.003882135 17 6 -0.000546107 -0.002331720 -0.001669224 18 6 -0.000211143 0.000411848 -0.003781353 19 6 -0.000617339 -0.000371363 0.000027951 20 6 -0.001996084 -0.002186473 0.003339256 21 6 -0.000720168 0.000419965 -0.004957936 22 1 -0.000339682 -0.000911719 0.002481231 23 1 0.001610452 0.001494395 -0.001030164 24 1 0.000444758 0.000362968 0.000348602 25 1 -0.000135282 0.000155321 0.001776945 26 1 0.000600580 0.000065394 -0.000103558 27 1 -0.000874290 -0.002694536 -0.000155215 ------------------------------------------------------------------- Cartesian Forces: Max 0.021424415 RMS 0.003814875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016932696 RMS 0.002192060 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00845 0.01568 0.01803 0.01946 0.02002 Eigenvalues --- 0.02046 0.02050 0.02057 0.02075 0.02100 Eigenvalues --- 0.02107 0.02115 0.02123 0.02127 0.02131 Eigenvalues --- 0.02139 0.02143 0.02145 0.02201 0.02222 Eigenvalues --- 0.02704 0.03087 0.04128 0.05644 0.10325 Eigenvalues --- 0.13999 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18344 0.20638 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22079 0.23458 Eigenvalues --- 0.23468 0.24977 0.24984 0.31270 0.33012 Eigenvalues --- 0.34735 0.34996 0.35044 0.35067 0.35165 Eigenvalues --- 0.35206 0.35208 0.35469 0.35522 0.35710 Eigenvalues --- 0.35730 0.36015 0.39236 0.40549 0.41535 Eigenvalues --- 0.41691 0.43759 0.44276 0.45290 0.45517 Eigenvalues --- 0.46006 0.46303 0.46365 0.46714 0.48724 RFO step: Lambda=-3.18349286D-03 EMin= 8.44973998D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05345139 RMS(Int)= 0.00071406 Iteration 2 RMS(Cart)= 0.00130182 RMS(Int)= 0.00015113 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00015113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83872 -0.01693 0.00000 -0.05433 -0.05439 2.78433 R2 4.65641 0.00530 0.00000 0.07881 0.07850 4.73491 R3 2.63791 0.00900 0.00000 0.01930 0.01930 2.65721 R4 2.05681 -0.00198 0.00000 -0.00560 -0.00560 2.05121 R5 2.82330 -0.00598 0.00000 -0.01793 -0.01793 2.80537 R6 3.86513 0.00385 0.00000 0.04122 0.04164 3.90677 R7 2.04537 0.00175 0.00000 0.00485 0.00485 2.05022 R8 2.65141 0.00099 0.00000 0.00240 0.00242 2.65383 R9 2.65113 0.00035 0.00000 0.00082 0.00083 2.65195 R10 2.63472 -0.00235 0.00000 -0.00486 -0.00486 2.62986 R11 2.06107 -0.00338 0.00000 -0.00964 -0.00964 2.05144 R12 2.64476 -0.00039 0.00000 -0.00091 -0.00092 2.64384 R13 2.04506 0.00225 0.00000 0.00624 0.00624 2.05130 R14 2.63776 0.00011 0.00000 0.00002 0.00001 2.63777 R15 2.05339 -0.00044 0.00000 -0.00125 -0.00125 2.05214 R16 2.64408 -0.00456 0.00000 -0.01007 -0.01007 2.63401 R17 2.04835 0.00107 0.00000 0.00298 0.00298 2.05133 R18 2.05566 -0.00089 0.00000 -0.00251 -0.00251 2.05315 R19 2.69222 0.00236 0.00000 0.00576 0.00575 2.69797 R20 2.69280 0.00113 0.00000 0.00262 0.00262 2.69542 R21 2.61147 0.00112 0.00000 0.00247 0.00246 2.61394 R22 2.04920 0.00051 0.00000 0.00143 0.00143 2.05064 R23 2.64702 0.00084 0.00000 0.00191 0.00192 2.64894 R24 2.05407 -0.00173 0.00000 -0.00488 -0.00488 2.04919 R25 2.65532 0.00063 0.00000 0.00125 0.00126 2.65658 R26 2.05342 -0.00066 0.00000 -0.00186 -0.00186 2.05156 R27 2.61203 -0.00096 0.00000 -0.00216 -0.00215 2.60987 R28 2.05604 -0.00240 0.00000 -0.00680 -0.00680 2.04924 R29 2.04059 0.00263 0.00000 0.00723 0.00723 2.04781 A1 2.22169 -0.00092 0.00000 -0.00563 -0.00585 2.21583 A2 2.00560 0.00203 0.00000 0.00696 0.00631 2.01191 A3 1.98014 0.00414 0.00000 0.03935 0.03951 2.01965 A4 1.70194 -0.00151 0.00000 0.01389 0.01370 1.71564 A5 2.05484 -0.00098 0.00000 0.00131 0.00054 2.05538 A6 2.09779 0.00018 0.00000 0.00121 0.00115 2.09894 A7 2.00894 -0.00104 0.00000 -0.01271 -0.01281 1.99613 A8 2.00166 -0.00636 0.00000 -0.01943 -0.01953 1.98212 A9 1.97170 0.00021 0.00000 -0.00632 -0.00651 1.96519 A10 1.79919 0.00269 0.00000 0.01501 0.01516 1.81436 A11 2.15371 -0.00109 0.00000 -0.00439 -0.00448 2.14923 A12 2.05098 -0.00063 0.00000 -0.00256 -0.00265 2.04833 A13 2.07775 0.00174 0.00000 0.00778 0.00773 2.08547 A14 2.10173 -0.00181 0.00000 -0.00719 -0.00717 2.09456 A15 2.11288 0.00067 0.00000 0.00216 0.00215 2.11503 A16 2.06847 0.00114 0.00000 0.00502 0.00502 2.07348 A17 2.09770 0.00003 0.00000 0.00050 0.00050 2.09819 A18 2.08983 -0.00043 0.00000 -0.00278 -0.00278 2.08706 A19 2.09564 0.00040 0.00000 0.00229 0.00229 2.09793 A20 2.09225 0.00081 0.00000 0.00318 0.00316 2.09542 A21 2.09532 -0.00053 0.00000 -0.00234 -0.00233 2.09299 A22 2.09561 -0.00028 0.00000 -0.00085 -0.00084 2.09477 A23 2.09245 0.00017 0.00000 0.00007 0.00005 2.09250 A24 2.10439 -0.00031 0.00000 -0.00139 -0.00139 2.10299 A25 2.08634 0.00014 0.00000 0.00135 0.00134 2.08769 A26 2.10447 -0.00094 0.00000 -0.00431 -0.00430 2.10017 A27 2.08860 0.00065 0.00000 0.00330 0.00329 2.09189 A28 2.09008 0.00029 0.00000 0.00105 0.00104 2.09112 A29 2.03549 0.00317 0.00000 0.01245 0.01246 2.04795 A30 2.15798 -0.00123 0.00000 -0.00495 -0.00494 2.15304 A31 2.08920 -0.00194 0.00000 -0.00774 -0.00779 2.08141 A32 2.09659 0.00068 0.00000 0.00367 0.00361 2.10020 A33 2.08184 -0.00042 0.00000 -0.00233 -0.00233 2.07951 A34 2.10474 -0.00025 0.00000 -0.00128 -0.00128 2.10346 A35 2.08576 -0.00050 0.00000 -0.00178 -0.00181 2.08395 A36 2.10300 -0.00007 0.00000 -0.00108 -0.00106 2.10195 A37 2.09441 0.00057 0.00000 0.00285 0.00287 2.09728 A38 2.11434 0.00040 0.00000 0.00155 0.00153 2.11586 A39 2.08703 -0.00032 0.00000 -0.00150 -0.00149 2.08554 A40 2.08182 -0.00008 0.00000 -0.00005 -0.00004 2.08178 A41 2.09776 -0.00043 0.00000 -0.00277 -0.00279 2.09497 A42 2.09346 -0.00010 0.00000 -0.00053 -0.00053 2.09294 A43 2.09193 0.00053 0.00000 0.00334 0.00335 2.09528 A44 2.08260 0.00181 0.00000 0.00738 0.00736 2.08995 A45 2.10601 -0.00061 0.00000 -0.00190 -0.00188 2.10413 A46 2.09457 -0.00120 0.00000 -0.00549 -0.00548 2.08910 D1 2.58649 -0.00216 0.00000 -0.05150 -0.05148 2.53501 D2 0.13493 -0.00126 0.00000 -0.02272 -0.02281 0.11212 D3 -0.60608 0.00096 0.00000 0.01213 0.01205 -0.59403 D4 -3.05765 0.00186 0.00000 0.04091 0.04072 -3.01693 D5 3.04028 0.00263 0.00000 0.05090 0.05041 3.09069 D6 -0.13608 0.00240 0.00000 0.04279 0.04229 -0.09378 D7 1.92143 -0.00020 0.00000 0.03455 0.03525 1.95668 D8 -1.25492 -0.00042 0.00000 0.02644 0.02713 -1.22780 D9 -0.04907 -0.00064 0.00000 -0.01445 -0.01465 -0.06372 D10 3.05776 -0.00087 0.00000 -0.02255 -0.02277 3.03499 D11 0.49337 0.00181 0.00000 0.06477 0.06465 0.55802 D12 -2.60611 0.00133 0.00000 0.04134 0.04130 -2.56481 D13 -1.26975 -0.00041 0.00000 0.03520 0.03526 -1.23448 D14 1.91396 -0.00089 0.00000 0.01177 0.01191 1.92587 D15 2.95846 0.00047 0.00000 0.03414 0.03407 2.99253 D16 -0.14102 -0.00000 0.00000 0.01071 0.01073 -0.13029 D17 -3.09598 -0.00031 0.00000 -0.01589 -0.01591 -3.11189 D18 0.06164 -0.00029 0.00000 -0.01573 -0.01575 0.04589 D19 0.00289 0.00012 0.00000 0.00764 0.00767 0.01056 D20 -3.12268 0.00013 0.00000 0.00780 0.00783 -3.11485 D21 3.09599 0.00035 0.00000 0.01780 0.01785 3.11383 D22 -0.03713 0.00022 0.00000 0.01284 0.01288 -0.02425 D23 -0.00539 -0.00004 0.00000 -0.00429 -0.00432 -0.00971 D24 -3.13851 -0.00017 0.00000 -0.00925 -0.00928 3.13540 D25 -0.00218 -0.00001 0.00000 -0.00159 -0.00159 -0.00377 D26 -3.13783 -0.00012 0.00000 -0.00559 -0.00558 3.13978 D27 3.12379 -0.00003 0.00000 -0.00176 -0.00176 3.12203 D28 -0.01186 -0.00014 0.00000 -0.00576 -0.00575 -0.01761 D29 0.00391 -0.00018 0.00000 -0.00791 -0.00790 -0.00399 D30 -3.13663 -0.00013 0.00000 -0.00486 -0.00485 -3.14148 D31 3.13954 -0.00007 0.00000 -0.00392 -0.00391 3.13563 D32 -0.00100 -0.00002 0.00000 -0.00086 -0.00085 -0.00186 D33 -0.00638 0.00026 0.00000 0.01123 0.01124 0.00486 D34 3.13970 0.00008 0.00000 0.00441 0.00442 -3.13906 D35 3.13417 0.00020 0.00000 0.00817 0.00818 -3.14084 D36 -0.00294 0.00003 0.00000 0.00135 0.00136 -0.00158 D37 0.00717 -0.00016 0.00000 -0.00516 -0.00515 0.00202 D38 3.14028 -0.00003 0.00000 -0.00018 -0.00018 3.14010 D39 -3.13886 0.00002 0.00000 0.00159 0.00160 -3.13726 D40 -0.00575 0.00015 0.00000 0.00656 0.00657 0.00082 D41 3.09148 0.00032 0.00000 0.01600 0.01598 3.10745 D42 -0.04458 0.00008 0.00000 0.00499 0.00495 -0.03963 D43 -0.01680 0.00053 0.00000 0.02374 0.02371 0.00691 D44 3.13033 0.00029 0.00000 0.01272 0.01269 -3.14017 D45 -3.09339 -0.00019 0.00000 -0.00781 -0.00786 -3.10125 D46 0.04491 -0.00020 0.00000 -0.00788 -0.00790 0.03700 D47 0.01242 -0.00033 0.00000 -0.01577 -0.01574 -0.00332 D48 -3.13246 -0.00034 0.00000 -0.01584 -0.01579 3.13493 D49 0.00906 -0.00034 0.00000 -0.01483 -0.01489 -0.00583 D50 -3.12882 -0.00037 0.00000 -0.01542 -0.01546 3.13891 D51 -3.13814 -0.00009 0.00000 -0.00367 -0.00372 3.14133 D52 0.00716 -0.00012 0.00000 -0.00426 -0.00428 0.00288 D53 0.00298 -0.00002 0.00000 -0.00176 -0.00178 0.00120 D54 -3.13818 0.00004 0.00000 0.00167 0.00168 -3.13650 D55 3.14088 0.00000 0.00000 -0.00118 -0.00122 3.13966 D56 -0.00028 0.00006 0.00000 0.00225 0.00223 0.00196 D57 -0.00732 0.00022 0.00000 0.00968 0.00969 0.00237 D58 -3.14096 0.00004 0.00000 0.00342 0.00345 -3.13751 D59 3.13384 0.00016 0.00000 0.00626 0.00624 3.14009 D60 0.00020 -0.00001 0.00000 -0.00000 0.00000 0.00021 D61 -0.00055 -0.00005 0.00000 -0.00070 -0.00067 -0.00123 D62 -3.13888 -0.00004 0.00000 -0.00064 -0.00063 -3.13951 D63 3.13309 0.00012 0.00000 0.00553 0.00556 3.13865 D64 -0.00523 0.00013 0.00000 0.00559 0.00560 0.00037 Item Value Threshold Converged? Maximum Force 0.016933 0.000450 NO RMS Force 0.002192 0.000300 NO Maximum Displacement 0.187351 0.001800 NO RMS Displacement 0.053810 0.001200 NO Predicted change in Energy=-1.650732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003971 0.050738 0.007452 2 6 0 0.003935 0.042458 1.480834 3 6 0 1.285816 0.007972 2.228790 4 6 0 2.466044 0.605564 1.757478 5 6 0 3.641062 0.503163 2.496109 6 6 0 3.650766 -0.190275 3.711188 7 6 0 2.478944 -0.778618 4.189801 8 6 0 1.300344 -0.679123 3.452345 9 1 0 0.389299 -1.138745 3.825419 10 1 0 2.477922 -1.316279 5.132813 11 1 0 4.570353 -0.267093 4.283673 12 1 0 4.549713 0.966316 2.124413 13 1 0 2.480236 1.164536 0.826985 14 35 0 -0.876093 1.912606 1.434683 15 1 0 -0.755067 -0.592977 1.924918 16 6 0 -0.934040 -0.563048 -0.841439 17 6 0 -0.771197 -0.370500 -2.246697 18 6 0 -1.634476 -0.979086 -3.139844 19 6 0 -2.666998 -1.792727 -2.653212 20 6 0 -2.842575 -2.000754 -1.274016 21 6 0 -1.991210 -1.396445 -0.369923 22 1 0 -2.130346 -1.562113 0.691917 23 1 0 -3.646275 -2.637521 -0.921106 24 1 0 -3.342479 -2.274918 -3.353091 25 1 0 -1.513799 -0.831954 -4.207401 26 1 0 0.034489 0.262820 -2.603524 27 1 0 0.830130 0.583353 -0.452971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473406 0.000000 3 C 2.565015 1.484536 0.000000 4 C 3.071193 2.540788 1.404346 0.000000 5 C 4.430184 3.804172 2.421540 1.391664 0.000000 6 C 5.203352 4.281124 2.798177 2.419485 1.399060 7 C 4.930048 3.760098 2.426488 2.798628 2.421172 8 C 3.752409 2.467430 1.403353 2.425252 2.791263 9 H 4.017489 2.653455 2.160538 3.410551 3.877742 10 H 5.853076 4.615596 3.407067 3.884135 3.408148 11 H 6.264098 5.366927 3.884120 3.401662 2.156910 12 H 5.097409 4.683141 3.403284 2.146267 1.085502 13 H 2.836207 2.796185 2.174704 1.085573 2.137968 14 Br 2.505605 2.067374 2.988660 3.603115 4.849521 15 H 2.160367 1.084929 2.149112 3.440943 4.566589 16 C 1.406134 2.576701 3.831466 4.436282 5.762603 17 C 2.420643 3.829602 4.940094 5.240787 6.536477 18 C 3.694661 5.007855 6.190689 6.580968 7.860810 19 C 4.196614 5.252820 6.534616 7.180119 8.460392 20 C 3.735452 4.457189 5.774794 6.645621 7.907022 21 C 2.493491 3.078367 4.411871 5.329258 6.598874 22 H 2.761356 2.784275 4.061688 5.192402 6.389806 23 H 4.627445 5.125976 6.422305 7.419761 8.639822 24 H 5.282107 6.319458 7.601980 8.255546 9.523692 25 H 4.565934 5.951817 7.068796 7.313371 8.561085 26 H 2.619753 4.090412 4.998202 5.004825 6.250711 27 H 1.085452 2.171352 2.780387 2.750053 4.074904 6 7 8 9 10 6 C 0.000000 7 C 1.395846 0.000000 8 C 2.414634 1.393857 0.000000 9 H 3.398501 2.151530 1.086480 0.000000 10 H 2.159737 1.085519 2.148634 2.470454 0.000000 11 H 1.085946 2.155101 3.399093 4.295461 2.489999 12 H 2.159552 3.405688 3.876760 4.963239 4.307322 13 H 3.394743 3.883862 3.418149 4.320616 4.969366 14 Br 5.486078 5.107802 3.940165 4.077693 5.945695 15 H 4.771194 3.952592 2.562258 2.284587 4.611504 16 C 6.471926 6.083446 4.841749 4.884897 6.921021 17 C 7.421768 7.222084 6.071706 6.229570 8.118402 18 C 8.688651 8.407384 7.222196 7.255070 9.244586 19 C 9.109752 8.621831 7.365986 7.193143 9.344484 20 C 8.384127 7.724343 6.422537 6.098550 8.356055 21 C 7.066981 6.415222 5.094960 4.830541 7.089406 22 H 6.664773 5.839059 4.491021 4.043103 6.404539 23 H 8.982982 8.191165 6.887048 6.407939 8.712141 24 H 10.156538 9.644849 8.391444 8.169949 10.334729 25 H 9.475682 9.298271 8.161769 8.260878 10.168973 26 H 7.290977 7.294465 6.258051 6.589505 8.265278 27 H 5.088685 5.111642 4.131155 4.632987 6.125749 11 12 13 14 15 11 H 0.000000 12 H 2.486791 0.000000 13 H 4.285655 2.450581 0.000000 14 Br 6.521626 5.550727 3.491970 0.000000 15 H 5.833525 5.532801 3.842070 2.555959 0.000000 16 C 7.526799 6.419251 4.174383 3.363474 2.772302 17 C 8.437333 7.014683 4.730294 4.333144 4.177575 18 C 9.701311 8.351119 6.104237 5.464735 5.155023 19 C 10.140373 9.083993 6.881221 5.800665 5.104327 20 C 9.425762 8.660182 6.539540 5.149611 4.070959 21 C 8.123146 7.388371 5.290090 3.930637 2.727620 22 H 7.712143 7.284791 5.358202 3.768093 2.085883 23 H 10.011075 9.457116 7.419272 5.824714 4.543027 24 H 11.178749 10.138804 7.950277 6.822111 6.114001 25 H 10.461086 8.949404 6.729290 6.306535 6.183699 26 H 8.263677 6.575374 4.308499 4.456239 4.675744 27 H 6.094942 4.541461 2.167697 2.870775 3.090463 16 17 18 19 20 16 C 0.000000 17 C 1.427705 0.000000 18 C 2.438517 1.383235 0.000000 19 C 2.792449 2.404588 1.401757 0.000000 20 C 2.428297 2.809705 2.446349 1.405803 0.000000 21 C 1.426354 2.462372 2.823811 2.413946 1.381085 22 H 2.186426 3.450026 3.907455 3.395743 2.136486 23 H 3.415552 3.893924 3.423527 2.161678 1.084413 24 H 3.878076 3.385617 2.154514 1.085640 2.155834 25 H 3.426096 2.146802 1.084384 2.160661 3.425855 26 H 2.173718 1.085150 2.148351 3.394963 3.894721 27 H 2.139495 2.586801 3.966710 4.766206 4.565138 21 22 23 24 25 21 C 0.000000 22 H 1.083656 0.000000 23 H 2.140866 2.460972 0.000000 24 H 3.390713 4.282459 2.477565 0.000000 25 H 3.908044 4.991651 4.313614 2.481141 0.000000 26 H 3.441742 4.344746 4.979009 4.290207 2.483575 27 H 3.447674 3.831215 5.534562 5.830187 4.646810 26 27 26 H 0.000000 27 H 2.315311 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.608641 -0.234295 -0.524091 2 6 0 0.475315 0.065926 0.427661 3 6 0 1.854692 -0.417107 0.167191 4 6 0 2.384951 -0.565894 -1.124658 5 6 0 3.675486 -1.058099 -1.294894 6 6 0 4.450455 -1.401936 -0.181984 7 6 0 3.932735 -1.247720 1.105094 8 6 0 2.640203 -0.756050 1.279616 9 1 0 2.238009 -0.637838 2.281966 10 1 0 4.528705 -1.510067 1.973625 11 1 0 5.456943 -1.785468 -0.320415 12 1 0 4.077781 -1.171867 -2.296658 13 1 0 1.810668 -0.288986 -2.003288 14 35 0 0.209599 2.073051 0.009475 15 1 0 0.192349 -0.023606 1.471207 16 6 0 -1.956786 -0.489860 -0.216836 17 6 0 -2.850924 -0.695809 -1.310658 18 6 0 -4.182067 -0.991696 -1.078607 19 6 0 -4.644293 -1.094592 0.240742 20 6 0 -3.780472 -0.901252 1.332858 21 6 0 -2.449802 -0.601072 1.116975 22 1 0 -1.788330 -0.455045 1.962813 23 1 0 -4.159954 -0.989682 2.344848 24 1 0 -5.687710 -1.331451 0.424567 25 1 0 -4.863150 -1.145979 -1.908191 26 1 0 -2.473662 -0.612086 -2.324666 27 1 0 -0.312749 -0.267978 -1.567892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7701281 0.2534392 0.2225985 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1191.3408654841 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.70D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999852 -0.015597 0.001142 0.007179 Ang= -1.97 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15268608. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1442 161. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-14 for 1546 1513. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -3112.21935821 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002142804 0.000351496 0.002211636 2 6 0.000609192 -0.004214608 -0.003202141 3 6 -0.000973046 0.000544574 0.000214096 4 6 0.000732272 0.000783551 -0.000323161 5 6 -0.000122683 -0.000297385 0.000293529 6 6 0.000434997 0.000205462 0.000160572 7 6 -0.000452833 -0.000180825 -0.000246010 8 6 0.000359000 -0.000523163 0.000522231 9 1 -0.000024971 0.000034637 -0.000251331 10 1 0.000304105 0.000073589 0.000078094 11 1 0.000049731 -0.000003025 -0.000017020 12 1 0.000063627 -0.000013345 0.000085299 13 1 -0.000501275 0.000099967 0.000011706 14 35 -0.000244074 0.003014023 0.001866681 15 1 -0.000449900 0.001065104 0.001056344 16 6 0.003608181 -0.001067263 -0.000737945 17 6 -0.000452511 -0.000132053 -0.000336652 18 6 0.000503228 0.000143261 0.000071276 19 6 0.000068435 -0.000021818 0.000070288 20 6 -0.000029199 -0.000105729 0.000999459 21 6 -0.000855937 0.000523538 -0.000291917 22 1 -0.000280905 -0.000136507 -0.000135557 23 1 0.000047330 -0.000053097 -0.000079198 24 1 -0.000081985 0.000089549 -0.000084242 25 1 0.000110865 0.000073304 0.000077642 26 1 0.000150408 -0.000030263 0.000030128 27 1 -0.000429247 -0.000222973 -0.002043806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214608 RMS 0.000990838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002676309 RMS 0.000557424 Search for a local minimum. Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-03 DEPred=-1.65D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 5.9922D-01 Trust test= 1.16D+00 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00798 0.01574 0.01808 0.01962 0.02002 Eigenvalues --- 0.02046 0.02048 0.02059 0.02066 0.02077 Eigenvalues --- 0.02102 0.02107 0.02117 0.02124 0.02128 Eigenvalues --- 0.02133 0.02140 0.02148 0.02201 0.02225 Eigenvalues --- 0.02659 0.03147 0.04016 0.05534 0.09504 Eigenvalues --- 0.13837 0.15674 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.18197 0.19802 0.21976 Eigenvalues --- 0.22000 0.22000 0.22005 0.22171 0.23461 Eigenvalues --- 0.23624 0.24956 0.25160 0.31355 0.33352 Eigenvalues --- 0.34789 0.35022 0.35065 0.35132 0.35193 Eigenvalues --- 0.35207 0.35291 0.35468 0.35532 0.35712 Eigenvalues --- 0.35783 0.36144 0.39269 0.40606 0.41522 Eigenvalues --- 0.41703 0.43747 0.44255 0.45292 0.45526 Eigenvalues --- 0.45989 0.46357 0.46712 0.48200 0.49143 RFO step: Lambda=-5.40339676D-04 EMin= 7.97736086D-03 Quartic linear search produced a step of 0.22776. Iteration 1 RMS(Cart)= 0.05207097 RMS(Int)= 0.00071909 Iteration 2 RMS(Cart)= 0.00119872 RMS(Int)= 0.00005577 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78433 -0.00147 -0.01239 -0.00111 -0.01351 2.77082 R2 4.73491 0.00268 0.01788 0.03254 0.05032 4.78523 R3 2.65721 -0.00129 0.00440 -0.00472 -0.00032 2.65688 R4 2.05121 0.00043 -0.00128 0.00189 0.00061 2.05182 R5 2.80537 0.00013 -0.00408 0.00171 -0.00237 2.80299 R6 3.90677 0.00077 0.00948 0.01389 0.02351 3.93028 R7 2.05022 0.00012 0.00110 0.00009 0.00119 2.05141 R8 2.65383 0.00056 0.00055 0.00142 0.00197 2.65580 R9 2.65195 0.00050 0.00019 0.00134 0.00153 2.65348 R10 2.62986 0.00029 -0.00111 0.00110 -0.00000 2.62986 R11 2.05144 0.00003 -0.00219 0.00078 -0.00141 2.05002 R12 2.64384 -0.00008 -0.00021 -0.00020 -0.00042 2.64342 R13 2.05130 0.00002 0.00142 -0.00037 0.00105 2.05236 R14 2.63777 0.00024 0.00000 0.00058 0.00058 2.63834 R15 2.05214 0.00003 -0.00029 0.00020 -0.00009 2.05206 R16 2.63401 0.00014 -0.00229 0.00105 -0.00124 2.63277 R17 2.05133 0.00003 0.00068 -0.00010 0.00058 2.05192 R18 2.05315 -0.00008 -0.00057 -0.00010 -0.00068 2.05247 R19 2.69797 -0.00010 0.00131 -0.00074 0.00057 2.69854 R20 2.69542 0.00053 0.00060 0.00136 0.00195 2.69737 R21 2.61394 -0.00058 0.00056 -0.00166 -0.00110 2.61284 R22 2.05064 0.00008 0.00033 0.00019 0.00052 2.05116 R23 2.64894 0.00030 0.00044 0.00068 0.00112 2.65006 R24 2.04919 -0.00005 -0.00111 0.00015 -0.00096 2.04822 R25 2.65658 0.00033 0.00029 0.00086 0.00115 2.65773 R26 2.05156 0.00007 -0.00042 0.00036 -0.00007 2.05149 R27 2.60987 -0.00054 -0.00049 -0.00119 -0.00168 2.60820 R28 2.04924 -0.00003 -0.00155 0.00036 -0.00119 2.04805 R29 2.04781 -0.00008 0.00165 -0.00075 0.00089 2.04871 A1 2.21583 0.00102 -0.00133 0.00501 0.00355 2.21938 A2 2.01191 0.00158 0.00144 0.01214 0.01333 2.02523 A3 2.01965 0.00225 0.00900 0.01693 0.02605 2.04570 A4 1.71564 0.00004 0.00312 0.00317 0.00632 1.72195 A5 2.05538 -0.00261 0.00012 -0.01725 -0.01737 2.03801 A6 2.09894 -0.00032 0.00026 -0.00047 -0.00022 2.09872 A7 1.99613 0.00084 -0.00292 0.01166 0.00872 2.00485 A8 1.98212 -0.00220 -0.00445 -0.01417 -0.01872 1.96340 A9 1.96519 -0.00008 -0.00148 0.00024 -0.00135 1.96384 A10 1.81436 0.00058 0.00345 -0.00979 -0.00644 1.80792 A11 2.14923 -0.00053 -0.00102 -0.00235 -0.00340 2.14583 A12 2.04833 0.00068 -0.00060 0.00342 0.00279 2.05113 A13 2.08547 -0.00015 0.00176 -0.00109 0.00066 2.08614 A14 2.09456 -0.00008 -0.00163 0.00015 -0.00149 2.09308 A15 2.11503 -0.00044 0.00049 -0.00366 -0.00318 2.11185 A16 2.07348 0.00052 0.00114 0.00343 0.00456 2.07805 A17 2.09819 0.00019 0.00011 0.00093 0.00104 2.09923 A18 2.08706 0.00001 -0.00063 0.00055 -0.00009 2.08697 A19 2.09793 -0.00021 0.00052 -0.00148 -0.00095 2.09698 A20 2.09542 -0.00008 0.00072 -0.00091 -0.00019 2.09522 A21 2.09299 0.00001 -0.00053 0.00026 -0.00027 2.09272 A22 2.09477 0.00007 -0.00019 0.00065 0.00046 2.09523 A23 2.09250 0.00015 0.00001 0.00068 0.00069 2.09319 A24 2.10299 -0.00040 -0.00032 -0.00272 -0.00304 2.09996 A25 2.08769 0.00025 0.00031 0.00205 0.00235 2.09004 A26 2.10017 -0.00002 -0.00098 0.00026 -0.00072 2.09945 A27 2.09189 -0.00022 0.00075 -0.00200 -0.00125 2.09063 A28 2.09112 0.00025 0.00024 0.00173 0.00196 2.09308 A29 2.04795 -0.00033 0.00284 -0.00230 0.00053 2.04848 A30 2.15304 0.00031 -0.00113 0.00205 0.00091 2.15395 A31 2.08141 0.00002 -0.00177 0.00069 -0.00111 2.08030 A32 2.10020 0.00001 0.00082 -0.00034 0.00047 2.10067 A33 2.07951 -0.00007 -0.00053 -0.00029 -0.00082 2.07869 A34 2.10346 0.00006 -0.00029 0.00067 0.00037 2.10383 A35 2.08395 -0.00002 -0.00041 -0.00003 -0.00045 2.08350 A36 2.10195 -0.00014 -0.00024 -0.00097 -0.00120 2.10074 A37 2.09728 0.00016 0.00065 0.00100 0.00166 2.09895 A38 2.11586 0.00016 0.00035 0.00084 0.00118 2.11705 A39 2.08554 -0.00014 -0.00034 -0.00085 -0.00119 2.08435 A40 2.08178 -0.00001 -0.00001 0.00002 0.00001 2.08179 A41 2.09497 -0.00027 -0.00064 -0.00117 -0.00182 2.09315 A42 2.09294 0.00006 -0.00012 0.00017 0.00005 2.09299 A43 2.09528 0.00021 0.00076 0.00100 0.00176 2.09704 A44 2.08995 0.00010 0.00168 0.00008 0.00175 2.09170 A45 2.10413 0.00028 -0.00043 0.00238 0.00196 2.10609 A46 2.08910 -0.00038 -0.00125 -0.00246 -0.00371 2.08539 D1 2.53501 -0.00029 -0.01173 -0.00667 -0.01847 2.51654 D2 0.11212 -0.00089 -0.00520 -0.02284 -0.02813 0.08399 D3 -0.59403 0.00048 0.00274 0.00341 0.00621 -0.58783 D4 -3.01693 -0.00012 0.00927 -0.01276 -0.00345 -3.02038 D5 3.09069 0.00090 0.01148 0.02066 0.03191 3.12260 D6 -0.09378 0.00108 0.00963 0.03272 0.04212 -0.05166 D7 1.95668 -0.00003 0.00803 0.01513 0.02333 1.98001 D8 -1.22780 0.00015 0.00618 0.02719 0.03355 -1.19425 D9 -0.06372 0.00014 -0.00334 0.01054 0.00727 -0.05646 D10 3.03499 0.00032 -0.00519 0.02261 0.01748 3.05247 D11 0.55802 0.00012 0.01472 0.04844 0.06312 0.62114 D12 -2.56481 0.00010 0.00941 0.04977 0.05916 -2.50565 D13 -1.23448 0.00022 0.00803 0.04622 0.05432 -1.18016 D14 1.92587 0.00019 0.00271 0.04755 0.05036 1.97623 D15 2.99253 0.00106 0.00776 0.06866 0.07636 3.06889 D16 -0.13029 0.00104 0.00244 0.07000 0.07240 -0.05790 D17 -3.11189 -0.00003 -0.00362 0.00063 -0.00299 -3.11487 D18 0.04589 0.00008 -0.00359 0.00665 0.00306 0.04894 D19 0.01056 0.00000 0.00175 -0.00068 0.00107 0.01163 D20 -3.11485 0.00011 0.00178 0.00534 0.00711 -3.10774 D21 3.11383 -0.00001 0.00406 -0.00247 0.00161 3.11544 D22 -0.02425 0.00005 0.00293 0.00158 0.00452 -0.01972 D23 -0.00971 -0.00003 -0.00098 -0.00117 -0.00217 -0.01188 D24 3.13540 0.00003 -0.00211 0.00288 0.00075 3.13615 D25 -0.00377 0.00000 -0.00036 0.00028 -0.00008 -0.00385 D26 3.13978 0.00004 -0.00127 0.00283 0.00157 3.14135 D27 3.12203 -0.00011 -0.00040 -0.00566 -0.00607 3.11595 D28 -0.01761 -0.00007 -0.00131 -0.00311 -0.00443 -0.02204 D29 -0.00399 0.00002 -0.00180 0.00197 0.00017 -0.00382 D30 -3.14148 -0.00000 -0.00110 0.00048 -0.00063 3.14108 D31 3.13563 -0.00002 -0.00089 -0.00060 -0.00149 3.13414 D32 -0.00186 -0.00004 -0.00019 -0.00209 -0.00228 -0.00414 D33 0.00486 -0.00004 0.00256 -0.00381 -0.00125 0.00361 D34 -3.13906 -0.00000 0.00101 -0.00064 0.00037 -3.13870 D35 -3.14084 -0.00002 0.00186 -0.00232 -0.00046 -3.14130 D36 -0.00158 0.00002 0.00031 0.00085 0.00116 -0.00042 D37 0.00202 0.00005 -0.00117 0.00342 0.00226 0.00428 D38 3.14010 -0.00001 -0.00004 -0.00063 -0.00067 3.13943 D39 -3.13726 0.00001 0.00037 0.00029 0.00065 -3.13661 D40 0.00082 -0.00005 0.00150 -0.00377 -0.00227 -0.00145 D41 3.10745 0.00003 0.00364 -0.00054 0.00310 3.11055 D42 -0.03963 0.00015 0.00113 0.00811 0.00923 -0.03039 D43 0.00691 -0.00015 0.00540 -0.01212 -0.00672 0.00019 D44 -3.14017 -0.00003 0.00289 -0.00347 -0.00058 -3.14075 D45 -3.10125 -0.00005 -0.00179 -0.00226 -0.00406 -3.10531 D46 0.03700 -0.00007 -0.00180 -0.00364 -0.00544 0.03156 D47 -0.00332 0.00013 -0.00359 0.00995 0.00637 0.00305 D48 3.13493 0.00011 -0.00360 0.00857 0.00498 3.13992 D49 -0.00583 0.00010 -0.00339 0.00762 0.00421 -0.00161 D50 3.13891 0.00006 -0.00352 0.00550 0.00198 3.14089 D51 3.14133 -0.00002 -0.00085 -0.00115 -0.00201 3.13932 D52 0.00288 -0.00006 -0.00098 -0.00326 -0.00424 -0.00137 D53 0.00120 -0.00002 -0.00041 -0.00094 -0.00135 -0.00015 D54 -3.13650 -0.00007 0.00038 -0.00443 -0.00405 -3.14055 D55 3.13966 0.00001 -0.00028 0.00116 0.00088 3.14054 D56 0.00196 -0.00003 0.00051 -0.00232 -0.00182 0.00014 D57 0.00237 0.00000 0.00221 -0.00117 0.00104 0.00341 D58 -3.13751 -0.00000 0.00079 -0.00085 -0.00005 -3.13756 D59 3.14009 0.00005 0.00142 0.00231 0.00373 -3.13937 D60 0.00021 0.00005 0.00000 0.00263 0.00264 0.00284 D61 -0.00123 -0.00006 -0.00015 -0.00343 -0.00358 -0.00480 D62 -3.13951 -0.00003 -0.00014 -0.00207 -0.00222 3.14146 D63 3.13865 -0.00005 0.00127 -0.00376 -0.00248 3.13617 D64 0.00037 -0.00003 0.00128 -0.00240 -0.00112 -0.00075 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.182638 0.001800 NO RMS Displacement 0.052157 0.001200 NO Predicted change in Energy=-3.580455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001023 0.058946 0.011513 2 6 0 -0.000131 0.061075 1.477765 3 6 0 1.280790 0.015003 2.224247 4 6 0 2.448413 0.658159 1.779127 5 6 0 3.625218 0.547084 2.513645 6 6 0 3.650390 -0.198789 3.696773 7 6 0 2.491175 -0.832280 4.148600 8 6 0 1.310078 -0.724427 3.417585 9 1 0 0.408837 -1.218952 3.768116 10 1 0 2.505066 -1.410132 5.067794 11 1 0 4.572081 -0.281820 4.264903 12 1 0 4.524278 1.046265 2.164305 13 1 0 2.444984 1.261184 0.877355 14 35 0 -0.839225 1.963962 1.453916 15 1 0 -0.770472 -0.551587 1.935656 16 6 0 -0.933675 -0.564033 -0.836301 17 6 0 -0.745973 -0.411355 -2.243662 18 6 0 -1.605106 -1.028193 -3.134241 19 6 0 -2.662312 -1.807430 -2.642626 20 6 0 -2.866087 -1.974207 -1.261087 21 6 0 -2.018311 -1.360959 -0.361005 22 1 0 -2.182124 -1.494302 0.702348 23 1 0 -3.688185 -2.584495 -0.905714 24 1 0 -3.336762 -2.292901 -3.341175 25 1 0 -1.463091 -0.911822 -4.202451 26 1 0 0.079764 0.194336 -2.603447 27 1 0 0.829874 0.569020 -0.466343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466254 0.000000 3 C 2.557571 1.483280 0.000000 4 C 3.079489 2.538246 1.405390 0.000000 5 C 4.432670 3.801633 2.421405 1.391663 0.000000 6 C 5.194264 4.279933 2.798042 2.420015 1.398840 7 C 4.911296 3.760060 2.426119 2.799578 2.421111 8 C 3.732826 2.469123 1.404162 2.427322 2.791724 9 H 3.989120 2.655453 2.160203 3.411669 3.877846 10 H 5.831350 4.618308 3.408169 3.885404 3.407215 11 H 6.254656 5.365710 3.883938 3.401854 2.156511 12 H 5.107608 4.681048 3.404013 2.146673 1.086061 13 H 2.859722 2.789147 2.173116 1.084825 2.140171 14 Br 2.532232 2.079814 2.980993 3.552386 4.802272 15 H 2.160354 1.085561 2.147553 3.442267 4.567630 16 C 1.405963 2.572385 3.821793 4.446654 5.765434 17 C 2.421146 3.824721 4.924608 5.246979 6.531300 18 C 3.694688 5.003304 6.174954 6.589080 7.857252 19 C 4.196460 5.249395 6.523479 7.193785 8.465454 20 C 3.736552 4.456163 5.770711 6.664545 7.921020 21 C 2.494865 3.078361 4.411448 5.348703 6.614655 22 H 2.765328 2.789545 4.072586 5.218660 6.416641 23 H 4.628634 5.126573 6.422209 7.441842 8.659369 24 H 5.281937 6.316368 7.590925 8.270097 9.529618 25 H 4.564813 5.945723 7.049137 7.317375 8.551329 26 H 2.619708 4.084169 4.978078 5.003258 6.235328 27 H 1.085777 2.174045 2.783799 2.769432 4.085922 6 7 8 9 10 6 C 0.000000 7 C 1.396151 0.000000 8 C 2.414808 1.393200 0.000000 9 H 3.399042 2.151840 1.086122 0.000000 10 H 2.158429 1.085828 2.149738 2.473840 0.000000 11 H 1.085901 2.155620 3.399192 4.296232 2.488025 12 H 2.159236 3.405857 3.877775 4.963896 4.305967 13 H 3.396121 3.884040 3.418104 4.318966 4.969840 14 Br 5.464846 5.115844 3.962693 4.128453 5.968995 15 H 4.771794 3.951487 2.560210 2.279047 4.612649 16 C 6.457230 6.053990 4.812038 4.840652 6.884705 17 C 7.393372 7.177557 6.031176 6.174729 8.063758 18 C 8.658574 8.358091 7.177535 7.192697 9.182198 19 C 9.089880 8.580799 7.326592 7.132733 9.290329 20 C 8.378363 7.698635 6.394708 6.048837 8.319988 21 C 7.067558 6.399337 5.075539 4.791749 7.066485 22 H 6.683049 5.844198 4.490066 4.023410 6.405774 23 H 8.984941 8.173178 6.865377 6.363567 8.684370 24 H 10.135991 9.601823 8.350694 8.107090 10.277013 25 H 9.436834 9.240270 8.111136 8.193191 10.096138 26 H 7.252358 7.242858 6.213746 6.534714 8.203923 27 H 5.086883 5.101105 4.121711 4.615708 6.111463 11 12 13 14 15 11 H 0.000000 12 H 2.485681 0.000000 13 H 4.287293 2.454769 0.000000 14 Br 6.498263 5.487621 3.407690 0.000000 15 H 5.834469 5.535321 3.839961 2.562184 0.000000 16 C 7.511010 6.433191 4.205161 3.412445 2.776785 17 C 8.405944 7.023558 4.766586 4.395784 4.181742 18 C 9.667577 8.363450 6.143076 5.530891 5.160196 19 C 10.118196 9.104792 6.920343 5.859071 5.110467 20 C 9.419506 8.687581 6.576335 5.195055 4.078556 21 C 8.123843 7.414674 5.322610 3.967277 2.736209 22 H 7.731830 7.318990 5.388271 3.785212 2.098219 23 H 10.013470 9.489572 7.455492 5.862840 4.551829 24 H 11.155567 10.161510 7.991002 6.881242 6.120700 25 H 10.417115 8.956465 6.767528 6.376036 6.187556 26 H 8.220820 6.573503 4.341477 4.520876 4.677901 27 H 6.092022 4.560339 2.212058 2.901578 3.096202 16 17 18 19 20 16 C 0.000000 17 C 1.428008 0.000000 18 C 2.438604 1.382653 0.000000 19 C 2.792317 2.404279 1.402349 0.000000 20 C 2.429661 2.811200 2.448208 1.406410 0.000000 21 C 1.427387 2.462721 2.823528 2.412441 1.380198 22 H 2.188942 3.451707 3.907637 3.393742 2.133822 23 H 3.416784 3.894774 3.424563 2.161738 1.083784 24 H 3.877913 3.384811 2.154285 1.085604 2.156355 25 H 3.425230 2.145129 1.083874 2.161781 3.427635 26 H 2.173704 1.085425 2.148279 3.395230 3.896479 27 H 2.128564 2.569687 3.949417 4.751746 4.556287 21 22 23 24 25 21 C 0.000000 22 H 1.084129 0.000000 23 H 2.140614 2.458171 0.000000 24 H 3.389431 4.280308 2.477902 0.000000 25 H 3.907263 4.991327 4.314783 2.481899 0.000000 26 H 3.442297 4.346944 4.980125 4.289900 2.482095 27 H 3.442103 3.833441 5.527256 5.815162 4.626994 26 27 26 H 0.000000 27 H 2.295706 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.618371 -0.214252 -0.522239 2 6 0 0.461080 0.061711 0.430929 3 6 0 1.834541 -0.432908 0.168108 4 6 0 2.388539 -0.501347 -1.121669 5 6 0 3.673156 -1.006160 -1.299571 6 6 0 4.418325 -1.442066 -0.198907 7 6 0 3.876562 -1.367907 1.085705 8 6 0 2.591119 -0.863235 1.269960 9 1 0 2.168990 -0.807461 2.269139 10 1 0 4.452121 -1.702530 1.943482 11 1 0 5.419944 -1.835351 -0.344737 12 1 0 4.095624 -1.056668 -2.298819 13 1 0 1.837372 -0.146524 -1.986053 14 35 0 0.258580 2.094124 0.038611 15 1 0 0.180658 -0.025446 1.476018 16 6 0 -1.966702 -0.479481 -0.224933 17 6 0 -2.850818 -0.697920 -1.324856 18 6 0 -4.181620 -0.999962 -1.102445 19 6 0 -4.655406 -1.091878 0.214240 20 6 0 -3.803409 -0.883019 1.313544 21 6 0 -2.473685 -0.577036 1.105813 22 1 0 -1.823391 -0.417354 1.958429 23 1 0 -4.192450 -0.963293 2.321905 24 1 0 -5.699934 -1.329946 0.389793 25 1 0 -4.852882 -1.165129 -1.937256 26 1 0 -2.463528 -0.624141 -2.336147 27 1 0 -0.332699 -0.247756 -1.569225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7570463 0.2543512 0.2220556 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1189.6738512898 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.73D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999944 -0.009528 0.001476 0.004289 Ang= -1.21 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15349932. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1247 724. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 549. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-14 for 1587 1521. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -3112.21982758 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001813714 -0.001781707 -0.003501829 2 6 -0.001106212 -0.000562049 0.001766244 3 6 0.000813604 0.000187188 0.000357666 4 6 0.000181157 -0.000309888 0.000786650 5 6 0.000294358 0.000296325 -0.000389979 6 6 0.000046453 -0.000115571 0.000125028 7 6 0.000539285 -0.000202782 0.000369066 8 6 -0.000079061 -0.000169992 -0.000743421 9 1 -0.000123461 -0.000090863 0.000070775 10 1 -0.000002454 0.000116156 -0.000116995 11 1 0.000011272 0.000012239 0.000054424 12 1 -0.000239951 -0.000149058 0.000165619 13 1 -0.000350093 0.000286347 -0.000642421 14 35 -0.000034567 0.000786809 0.000773886 15 1 -0.000182642 0.000712898 0.000024669 16 6 0.002039355 0.000125437 0.000979497 17 6 0.000153120 -0.000053128 -0.000369957 18 6 0.000197934 0.000075113 0.000526046 19 6 0.000079267 0.000110857 -0.000148903 20 6 0.000343219 0.000327899 -0.000056463 21 6 -0.000608914 -0.000106728 0.000629364 22 1 0.000044449 0.000289801 -0.000329229 23 1 -0.000283754 -0.000182091 0.000096267 24 1 -0.000045447 -0.000058266 -0.000081771 25 1 0.000000613 -0.000041624 -0.000270869 26 1 -0.000081863 -0.000019483 0.000029165 27 1 0.000208049 0.000516158 -0.000102532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501829 RMS 0.000669587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023134 RMS 0.000404764 Search for a local minimum. Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.69D-04 DEPred=-3.58D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4853D-01 5.6672D-01 Trust test= 1.31D+00 RLast= 1.89D-01 DXMaxT set to 5.67D-01 ITU= 1 1 0 Eigenvalues --- 0.00572 0.01586 0.01803 0.01820 0.01968 Eigenvalues --- 0.02005 0.02047 0.02053 0.02061 0.02078 Eigenvalues --- 0.02103 0.02108 0.02117 0.02124 0.02129 Eigenvalues --- 0.02132 0.02141 0.02147 0.02202 0.02225 Eigenvalues --- 0.02620 0.03195 0.03850 0.05425 0.09204 Eigenvalues --- 0.14031 0.15760 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16418 0.17961 0.19427 0.21993 Eigenvalues --- 0.22000 0.22005 0.22011 0.23351 0.23527 Eigenvalues --- 0.23714 0.24969 0.25173 0.32400 0.34029 Eigenvalues --- 0.34892 0.35020 0.35066 0.35142 0.35203 Eigenvalues --- 0.35208 0.35452 0.35489 0.35589 0.35719 Eigenvalues --- 0.35929 0.37608 0.39262 0.40609 0.41556 Eigenvalues --- 0.41877 0.43736 0.44282 0.45305 0.45528 Eigenvalues --- 0.46003 0.46424 0.46711 0.48712 0.51387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.37451558D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.02920 -1.02920 Iteration 1 RMS(Cart)= 0.06374873 RMS(Int)= 0.00102106 Iteration 2 RMS(Cart)= 0.00178921 RMS(Int)= 0.00004149 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00004149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77082 0.00162 -0.01391 0.01072 -0.00317 2.76765 R2 4.78523 0.00147 0.05179 0.00026 0.05198 4.83721 R3 2.65688 -0.00202 -0.00033 -0.00352 -0.00385 2.65303 R4 2.05182 0.00045 0.00063 0.00065 0.00128 2.05310 R5 2.80299 0.00094 -0.00244 0.00343 0.00099 2.80398 R6 3.93028 -0.00035 0.02419 -0.01018 0.01408 3.94436 R7 2.05141 -0.00026 0.00123 -0.00127 -0.00004 2.05137 R8 2.65580 -0.00012 0.00203 -0.00157 0.00046 2.65626 R9 2.65348 -0.00016 0.00157 -0.00154 0.00004 2.65352 R10 2.62986 0.00000 -0.00000 -0.00071 -0.00072 2.62915 R11 2.05002 0.00070 -0.00146 0.00265 0.00119 2.05121 R12 2.64342 0.00020 -0.00043 0.00082 0.00039 2.64381 R13 2.05236 -0.00032 0.00109 -0.00123 -0.00015 2.05221 R14 2.63834 0.00004 0.00059 -0.00022 0.00037 2.63871 R15 2.05206 0.00003 -0.00009 0.00003 -0.00006 2.05200 R16 2.63277 0.00064 -0.00128 0.00163 0.00035 2.63312 R17 2.05192 -0.00016 0.00060 -0.00068 -0.00008 2.05183 R18 2.05247 0.00017 -0.00070 0.00085 0.00016 2.05263 R19 2.69854 0.00017 0.00059 0.00097 0.00156 2.70010 R20 2.69737 0.00023 0.00201 -0.00019 0.00182 2.69920 R21 2.61284 -0.00033 -0.00113 0.00011 -0.00102 2.61182 R22 2.05116 -0.00008 0.00054 -0.00052 0.00002 2.05117 R23 2.65006 -0.00006 0.00115 -0.00081 0.00034 2.65039 R24 2.04822 0.00027 -0.00099 0.00114 0.00015 2.04837 R25 2.65773 0.00021 0.00118 0.00001 0.00119 2.65892 R26 2.05149 0.00011 -0.00007 0.00024 0.00017 2.05167 R27 2.60820 0.00001 -0.00173 0.00101 -0.00072 2.60748 R28 2.04805 0.00035 -0.00122 0.00139 0.00016 2.04822 R29 2.04871 -0.00037 0.00092 -0.00116 -0.00024 2.04847 A1 2.21938 0.00110 0.00365 0.00312 0.00663 2.22601 A2 2.02523 -0.00061 0.01371 -0.01330 0.00029 2.02552 A3 2.04570 0.00096 0.02681 -0.00434 0.02259 2.06829 A4 1.72195 -0.00021 0.00650 -0.00316 0.00336 1.72531 A5 2.03801 -0.00049 -0.01787 0.01037 -0.00762 2.03040 A6 2.09872 -0.00172 -0.00022 -0.01257 -0.01282 2.08590 A7 2.00485 0.00070 0.00897 -0.00383 0.00514 2.00999 A8 1.96340 0.00000 -0.01927 0.00879 -0.01056 1.95284 A9 1.96384 0.00085 -0.00139 0.00663 0.00518 1.96902 A10 1.80792 -0.00016 -0.00663 0.00287 -0.00394 1.80398 A11 2.14583 -0.00079 -0.00350 -0.00275 -0.00626 2.13957 A12 2.05113 0.00080 0.00288 0.00229 0.00516 2.05628 A13 2.08614 -0.00001 0.00068 0.00035 0.00102 2.08716 A14 2.09308 0.00026 -0.00153 0.00159 0.00005 2.09313 A15 2.11185 -0.00051 -0.00327 -0.00164 -0.00492 2.10693 A16 2.07805 0.00025 0.00470 0.00009 0.00478 2.08282 A17 2.09923 -0.00011 0.00107 -0.00153 -0.00046 2.09877 A18 2.08697 0.00012 -0.00009 0.00065 0.00056 2.08753 A19 2.09698 -0.00000 -0.00098 0.00088 -0.00010 2.09687 A20 2.09522 -0.00005 -0.00020 0.00040 0.00020 2.09543 A21 2.09272 0.00005 -0.00028 0.00018 -0.00010 2.09263 A22 2.09523 0.00000 0.00048 -0.00059 -0.00011 2.09513 A23 2.09319 0.00002 0.00071 -0.00011 0.00059 2.09378 A24 2.09996 -0.00002 -0.00313 0.00177 -0.00136 2.09860 A25 2.09004 0.00000 0.00242 -0.00165 0.00077 2.09081 A26 2.09945 -0.00010 -0.00074 -0.00062 -0.00137 2.09808 A27 2.09063 0.00008 -0.00129 0.00190 0.00061 2.09124 A28 2.09308 0.00002 0.00202 -0.00126 0.00076 2.09385 A29 2.04848 -0.00050 0.00054 -0.00161 -0.00108 2.04740 A30 2.15395 0.00035 0.00094 0.00071 0.00163 2.15558 A31 2.08030 0.00015 -0.00115 0.00074 -0.00042 2.07988 A32 2.10067 -0.00002 0.00048 -0.00010 0.00037 2.10104 A33 2.07869 0.00001 -0.00085 0.00039 -0.00047 2.07822 A34 2.10383 0.00001 0.00038 -0.00029 0.00008 2.10391 A35 2.08350 0.00004 -0.00047 0.00011 -0.00036 2.08314 A36 2.10074 0.00005 -0.00124 0.00134 0.00010 2.10084 A37 2.09895 -0.00008 0.00171 -0.00145 0.00026 2.09921 A38 2.11705 0.00004 0.00122 -0.00046 0.00075 2.11780 A39 2.08435 -0.00005 -0.00122 0.00035 -0.00087 2.08347 A40 2.08179 0.00000 0.00001 0.00011 0.00012 2.08191 A41 2.09315 0.00006 -0.00187 0.00150 -0.00038 2.09277 A42 2.09299 -0.00006 0.00006 -0.00063 -0.00058 2.09242 A43 2.09704 -0.00000 0.00182 -0.00086 0.00095 2.09800 A44 2.09170 -0.00026 0.00180 -0.00177 0.00002 2.09172 A45 2.10609 -0.00001 0.00201 -0.00220 -0.00019 2.10589 A46 2.08539 0.00027 -0.00381 0.00400 0.00018 2.08557 D1 2.51654 -0.00010 -0.01901 0.00250 -0.01662 2.49992 D2 0.08399 -0.00025 -0.02895 0.01350 -0.01552 0.06846 D3 -0.58783 0.00008 0.00639 -0.00403 0.00246 -0.58537 D4 -3.02038 -0.00007 -0.00355 0.00697 0.00355 -3.01683 D5 3.12260 0.00041 0.03284 0.00501 0.03770 -3.12288 D6 -0.05166 0.00046 0.04335 -0.00056 0.04265 -0.00901 D7 1.98001 0.00032 0.02401 0.01175 0.03579 2.01580 D8 -1.19425 0.00036 0.03452 0.00619 0.04074 -1.15351 D9 -0.05646 0.00022 0.00748 0.01114 0.01873 -0.03772 D10 3.05247 0.00027 0.01799 0.00557 0.02368 3.07615 D11 0.62114 0.00002 0.06497 0.00471 0.06969 0.69083 D12 -2.50565 0.00012 0.06089 0.01417 0.07508 -2.43058 D13 -1.18016 0.00051 0.05591 0.00428 0.06021 -1.11995 D14 1.97623 0.00062 0.05183 0.01373 0.06559 2.04182 D15 3.06889 0.00015 0.07859 -0.00971 0.06883 3.13772 D16 -0.05790 0.00025 0.07451 -0.00026 0.07421 0.01632 D17 -3.11487 0.00001 -0.00307 0.00268 -0.00040 -3.11527 D18 0.04894 0.00004 0.00314 0.00086 0.00398 0.05292 D19 0.01163 -0.00009 0.00110 -0.00694 -0.00584 0.00579 D20 -3.10774 -0.00005 0.00732 -0.00876 -0.00146 -3.10920 D21 3.11544 -0.00004 0.00165 -0.00232 -0.00068 3.11476 D22 -0.01972 -0.00005 0.00466 -0.00648 -0.00184 -0.02157 D23 -0.01188 0.00007 -0.00223 0.00683 0.00460 -0.00728 D24 3.13615 0.00005 0.00077 0.00266 0.00343 3.13958 D25 -0.00385 0.00004 -0.00008 0.00338 0.00330 -0.00055 D26 3.14135 0.00006 0.00161 0.00265 0.00427 -3.13756 D27 3.11595 0.00000 -0.00625 0.00514 -0.00114 3.11481 D28 -0.02204 0.00002 -0.00456 0.00441 -0.00017 -0.02220 D29 -0.00382 0.00002 0.00017 0.00038 0.00055 -0.00328 D30 3.14108 0.00003 -0.00065 0.00164 0.00099 -3.14112 D31 3.13414 -0.00000 -0.00153 0.00111 -0.00043 3.13372 D32 -0.00414 0.00001 -0.00235 0.00237 0.00001 -0.00413 D33 0.00361 -0.00004 -0.00129 -0.00053 -0.00181 0.00180 D34 -3.13870 0.00000 0.00038 0.00015 0.00053 -3.13817 D35 -3.14130 -0.00005 -0.00047 -0.00178 -0.00226 3.13963 D36 -0.00042 -0.00001 0.00120 -0.00110 0.00008 -0.00033 D37 0.00428 -0.00000 0.00232 -0.00310 -0.00078 0.00350 D38 3.13943 0.00001 -0.00069 0.00108 0.00038 3.13981 D39 -3.13661 -0.00005 0.00067 -0.00378 -0.00311 -3.13972 D40 -0.00145 -0.00003 -0.00234 0.00040 -0.00195 -0.00340 D41 3.11055 -0.00006 0.00319 -0.00548 -0.00230 3.10825 D42 -0.03039 0.00000 0.00950 -0.00658 0.00292 -0.02748 D43 0.00019 -0.00011 -0.00692 -0.00016 -0.00707 -0.00688 D44 -3.14075 -0.00004 -0.00060 -0.00126 -0.00185 3.14058 D45 -3.10531 0.00002 -0.00418 0.00369 -0.00049 -3.10579 D46 0.03156 0.00010 -0.00560 0.00998 0.00438 0.03593 D47 0.00305 0.00006 0.00656 -0.00201 0.00454 0.00759 D48 3.13992 0.00013 0.00513 0.00428 0.00940 -3.13386 D49 -0.00161 0.00008 0.00434 0.00050 0.00484 0.00323 D50 3.14089 0.00007 0.00204 0.00174 0.00377 -3.13852 D51 3.13932 0.00001 -0.00207 0.00161 -0.00045 3.13887 D52 -0.00137 0.00001 -0.00437 0.00285 -0.00152 -0.00289 D53 -0.00015 0.00000 -0.00139 0.00130 -0.00009 -0.00023 D54 -3.14055 -0.00001 -0.00416 0.00275 -0.00142 3.14122 D55 3.14054 0.00001 0.00090 0.00007 0.00098 3.14152 D56 0.00014 -0.00000 -0.00187 0.00152 -0.00035 -0.00021 D57 0.00341 -0.00005 0.00107 -0.00349 -0.00242 0.00099 D58 -3.13756 -0.00004 -0.00005 -0.00275 -0.00281 -3.14037 D59 -3.13937 -0.00004 0.00384 -0.00493 -0.00109 -3.14046 D60 0.00284 -0.00003 0.00271 -0.00420 -0.00148 0.00136 D61 -0.00480 0.00002 -0.00368 0.00379 0.00010 -0.00470 D62 3.14146 -0.00005 -0.00228 -0.00241 -0.00470 3.13676 D63 3.13617 0.00001 -0.00256 0.00305 0.00050 3.13667 D64 -0.00075 -0.00007 -0.00116 -0.00315 -0.00431 -0.00506 Item Value Threshold Converged? Maximum Force 0.002023 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.193833 0.001800 NO RMS Displacement 0.063878 0.001200 NO Predicted change in Energy=-1.752666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014038 0.066048 0.027741 2 6 0 -0.019756 0.086418 1.492165 3 6 0 1.266714 0.026086 2.229069 4 6 0 2.416437 0.713139 1.802570 5 6 0 3.602953 0.592426 2.519005 6 6 0 3.656581 -0.210173 3.663683 7 6 0 2.516235 -0.891255 4.094404 8 6 0 1.324452 -0.773056 3.382222 9 1 0 0.437782 -1.304154 3.716279 10 1 0 2.553703 -1.512412 4.984172 11 1 0 4.585523 -0.299944 4.218772 12 1 0 4.487095 1.128528 2.186973 13 1 0 2.384800 1.359490 0.931110 14 35 0 -0.819613 2.014303 1.479506 15 1 0 -0.800467 -0.506006 1.958985 16 6 0 -0.937555 -0.562389 -0.822663 17 6 0 -0.707668 -0.461199 -2.229245 18 6 0 -1.554768 -1.088926 -3.122900 19 6 0 -2.645638 -1.823793 -2.636016 20 6 0 -2.895358 -1.935417 -1.255819 21 6 0 -2.058181 -1.313049 -0.352664 22 1 0 -2.259418 -1.399717 0.708964 23 1 0 -3.744770 -2.510301 -0.905418 24 1 0 -3.311464 -2.316731 -3.337745 25 1 0 -1.378560 -1.014394 -4.189834 26 1 0 0.143830 0.110414 -2.584742 27 1 0 0.829623 0.553414 -0.452980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464577 0.000000 3 C 2.547110 1.483803 0.000000 4 C 3.078304 2.534594 1.405634 0.000000 5 C 4.423358 3.799272 2.421325 1.391284 0.000000 6 C 5.173955 4.280059 2.797391 2.419546 1.399045 7 C 4.884308 3.762811 2.425344 2.799383 2.421600 8 C 3.707855 2.473440 1.404180 2.428272 2.793072 9 H 3.960670 2.662651 2.160662 3.412745 3.879276 10 H 5.800952 4.623101 3.407919 3.885165 3.407098 11 H 6.233350 5.365842 3.883260 3.401368 2.156612 12 H 5.104052 4.677655 3.404115 2.146611 1.085982 13 H 2.871148 2.778018 2.170894 1.085455 2.143291 14 Br 2.559740 2.087264 2.977854 3.502773 4.760398 15 H 2.162272 1.085540 2.151582 3.443726 4.572776 16 C 1.403924 2.573273 3.810272 4.446131 5.754699 17 C 2.419317 3.823872 4.900224 5.233989 6.499035 18 C 3.692472 5.003651 6.152039 6.578614 7.826884 19 C 4.194331 5.252241 6.511344 7.194559 8.453239 20 C 3.735691 4.461874 5.771895 6.677107 7.928892 21 C 2.495023 3.084977 4.417415 5.364017 6.627651 22 H 2.766634 2.799659 4.096003 5.246309 6.450758 23 H 4.628901 5.134889 6.432203 7.462187 8.680013 24 H 5.279881 6.319691 7.578781 8.271143 9.517031 25 H 4.562589 5.945019 7.020142 7.300362 8.509164 26 H 2.617624 4.080258 4.943759 4.977603 6.184343 27 H 1.086454 2.173274 2.768124 2.762426 4.065166 6 7 8 9 10 6 C 0.000000 7 C 1.396346 0.000000 8 C 2.415550 1.393386 0.000000 9 H 3.400033 2.152541 1.086206 0.000000 10 H 2.157744 1.085784 2.150337 2.475489 0.000000 11 H 1.085872 2.155706 3.399741 4.297056 2.486807 12 H 2.159292 3.406186 3.879040 4.965244 4.305449 13 H 3.398267 3.884528 3.417607 4.317759 4.970278 14 Br 5.454836 5.138857 3.998338 4.194800 6.008300 15 H 4.781086 3.963451 2.571420 2.293116 4.627642 16 C 6.430975 6.017838 4.779342 4.800391 6.841839 17 C 7.337321 7.111050 5.976230 6.113254 7.985923 18 C 8.601632 8.288644 7.120835 7.126776 9.098544 19 C 9.055823 8.533060 7.285935 7.080194 9.230242 20 C 8.372924 7.681178 6.377248 6.019141 8.295100 21 C 7.071484 6.393717 5.067857 4.773490 7.056277 22 H 6.718960 5.875935 4.514769 4.040787 6.438652 23 H 8.997070 8.174333 6.862863 6.348906 8.680658 24 H 10.100061 9.551487 8.308586 8.052416 10.212806 25 H 9.363608 9.154955 8.043665 8.117246 9.993654 26 H 7.175305 7.158397 6.146466 6.464539 8.107374 27 H 5.051898 5.060675 4.088172 4.581137 6.066524 11 12 13 14 15 11 H 0.000000 12 H 2.485644 0.000000 13 H 4.290178 2.459711 0.000000 14 Br 6.486511 5.426441 3.316291 0.000000 15 H 5.844484 5.539133 3.831779 2.565584 0.000000 16 C 7.482602 6.429925 4.219880 3.457345 2.785595 17 C 8.343908 7.001127 4.781853 4.460435 4.189497 18 C 9.603427 8.343618 6.160352 5.599341 5.170524 19 C 10.079679 9.102379 6.939956 5.916322 5.123988 20 C 9.413262 8.702941 6.596904 5.233641 4.094722 21 C 8.127928 7.433148 5.341407 3.995268 2.752614 22 H 7.770552 7.354724 5.406601 3.784482 2.118918 23 H 10.026803 9.516699 7.477951 5.892066 4.570659 24 H 11.114440 10.159224 8.011563 6.940683 6.135078 25 H 10.333702 8.925340 6.783972 6.451887 6.196824 26 H 8.135406 6.532210 4.352396 4.590330 4.681573 27 H 6.054773 4.547220 2.232497 2.930645 3.097925 16 17 18 19 20 16 C 0.000000 17 C 1.428832 0.000000 18 C 2.439115 1.382114 0.000000 19 C 2.792299 2.403716 1.402528 0.000000 20 C 2.430189 2.811914 2.449433 1.407041 0.000000 21 C 1.428353 2.463958 2.824511 2.412397 1.379817 22 H 2.189593 3.452798 3.908491 3.393802 2.133486 23 H 3.417845 3.895552 3.425441 2.162025 1.083870 24 H 3.877988 3.384010 2.153983 1.085696 2.157072 25 H 3.425878 2.144769 1.083952 2.162167 3.428907 26 H 2.174162 1.085435 2.147851 3.394837 3.897194 27 H 2.122404 2.558871 3.938410 4.742805 4.551297 21 22 23 24 25 21 C 0.000000 22 H 1.084002 0.000000 23 H 2.140918 2.458840 0.000000 24 H 3.389513 4.280603 2.478193 0.000000 25 H 3.908319 4.992255 4.315563 2.481583 0.000000 26 H 3.443439 4.347941 4.980912 4.289184 2.481771 27 H 3.439936 3.834972 5.524140 5.805876 4.614994 26 27 26 H 0.000000 27 H 2.282755 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.622661 -0.202003 -0.507218 2 6 0 0.452249 0.079564 0.446866 3 6 0 1.817554 -0.438416 0.183599 4 6 0 2.387414 -0.452024 -1.101267 5 6 0 3.660820 -0.979651 -1.290257 6 6 0 4.377610 -1.496689 -0.205724 7 6 0 3.818122 -1.481500 1.073543 8 6 0 2.543916 -0.952850 1.269637 9 1 0 2.107966 -0.942515 2.264465 10 1 0 4.373080 -1.879089 1.917860 11 1 0 5.371243 -1.906705 -0.359664 12 1 0 4.097598 -0.984110 -2.284522 13 1 0 1.854643 -0.032016 -1.948593 14 35 0 0.302574 2.121210 0.039493 15 1 0 0.170537 0.011197 1.492983 16 6 0 -1.970912 -0.470316 -0.222207 17 6 0 -2.833686 -0.740142 -1.328722 18 6 0 -4.163851 -1.051022 -1.118356 19 6 0 -4.660550 -1.095441 0.192521 20 6 0 -3.832087 -0.830170 1.298434 21 6 0 -2.502459 -0.517639 1.102711 22 1 0 -1.871329 -0.310049 1.959241 23 1 0 -4.240442 -0.872201 2.301556 24 1 0 -5.705472 -1.339274 0.358113 25 1 0 -4.817538 -1.258472 -1.957767 26 1 0 -2.428358 -0.702825 -2.334946 27 1 0 -0.330911 -0.256483 -1.552347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7402767 0.2560606 0.2215689 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1188.1764992548 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.74D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001565 0.001757 0.004045 Ang= -0.54 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15567852. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 5.31D-15 for 1407 228. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-13 for 1557 1525. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -3112.22005484 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546242 -0.002657455 -0.005073969 2 6 -0.002289745 0.002508469 0.002945495 3 6 0.001423459 -0.000511003 0.000190090 4 6 -0.000104190 -0.000448429 0.000673030 5 6 0.000387148 0.000317622 -0.000436801 6 6 -0.000206474 -0.000221738 0.000111678 7 6 0.000919127 -0.000077425 0.000339466 8 6 -0.000513984 0.000322707 -0.000861884 9 1 -0.000112015 0.000030259 0.000101477 10 1 -0.000113640 0.000021155 -0.000131521 11 1 0.000016911 -0.000003734 0.000065755 12 1 -0.000175039 -0.000153323 0.000113777 13 1 -0.000076473 0.000360978 -0.000181445 14 35 0.000271117 -0.001116991 0.000192582 15 1 0.000007265 0.000093936 -0.000268518 16 6 0.000696100 0.000741291 0.001336404 17 6 0.000329186 0.000000536 -0.000323965 18 6 0.000105878 0.000071320 0.000408822 19 6 0.000071399 0.000052241 -0.000092399 20 6 0.000327387 0.000309254 -0.000294765 21 6 -0.000501708 -0.000359454 0.000609897 22 1 0.000315615 0.000222128 -0.000124207 23 1 -0.000228450 -0.000079272 0.000110891 24 1 -0.000045352 -0.000059856 0.000015920 25 1 -0.000030300 -0.000069776 -0.000190158 26 1 -0.000116310 0.000035665 0.000023096 27 1 0.000189328 0.000670895 0.000741253 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073969 RMS 0.000904531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002458256 RMS 0.000392701 Search for a local minimum. Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.27D-04 DEPred=-1.75D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 9.5311D-01 6.0575D-01 Trust test= 1.30D+00 RLast= 2.02D-01 DXMaxT set to 6.06D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00375 0.01578 0.01777 0.01814 0.01967 Eigenvalues --- 0.02004 0.02048 0.02055 0.02077 0.02096 Eigenvalues --- 0.02108 0.02112 0.02118 0.02125 0.02130 Eigenvalues --- 0.02135 0.02144 0.02148 0.02204 0.02224 Eigenvalues --- 0.02682 0.03303 0.03645 0.05719 0.10315 Eigenvalues --- 0.14029 0.15823 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16028 0.16908 0.17969 0.19845 0.21992 Eigenvalues --- 0.22002 0.22005 0.22013 0.23361 0.23612 Eigenvalues --- 0.23771 0.25030 0.25550 0.32363 0.34516 Eigenvalues --- 0.34920 0.35029 0.35067 0.35138 0.35205 Eigenvalues --- 0.35208 0.35421 0.35485 0.35574 0.35718 Eigenvalues --- 0.35933 0.36539 0.39263 0.40602 0.41616 Eigenvalues --- 0.41800 0.43719 0.44271 0.45348 0.45542 Eigenvalues --- 0.46021 0.46494 0.46713 0.48684 0.48973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.69021163D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19735 0.29125 -0.48859 Iteration 1 RMS(Cart)= 0.04134455 RMS(Int)= 0.00043462 Iteration 2 RMS(Cart)= 0.00076203 RMS(Int)= 0.00003587 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76765 0.00246 -0.00723 0.00873 0.00153 2.76918 R2 4.83721 0.00047 0.03484 0.00055 0.03531 4.87252 R3 2.65303 -0.00189 -0.00092 -0.00303 -0.00395 2.64908 R4 2.05310 0.00012 0.00055 0.00019 0.00074 2.05384 R5 2.80398 0.00125 -0.00096 0.00330 0.00233 2.80631 R6 3.94436 -0.00141 0.01426 -0.01417 0.00017 3.94453 R7 2.05137 -0.00017 0.00058 -0.00070 -0.00013 2.05124 R8 2.65626 -0.00010 0.00106 -0.00078 0.00028 2.65654 R9 2.65352 -0.00053 0.00075 -0.00130 -0.00055 2.65297 R10 2.62915 0.00007 -0.00014 -0.00007 -0.00021 2.62893 R11 2.05121 0.00036 -0.00046 0.00132 0.00087 2.05208 R12 2.64381 0.00019 -0.00013 0.00049 0.00036 2.64418 R13 2.05221 -0.00025 0.00049 -0.00081 -0.00033 2.05188 R14 2.63871 -0.00021 0.00035 -0.00040 -0.00005 2.63866 R15 2.05200 0.00005 -0.00005 0.00010 0.00004 2.05204 R16 2.63312 0.00067 -0.00054 0.00137 0.00083 2.63395 R17 2.05183 -0.00012 0.00027 -0.00043 -0.00016 2.05168 R18 2.05263 0.00011 -0.00030 0.00045 0.00015 2.05278 R19 2.70010 0.00017 0.00059 0.00038 0.00097 2.70107 R20 2.69920 0.00006 0.00131 -0.00024 0.00107 2.70027 R21 2.61182 -0.00016 -0.00074 0.00002 -0.00072 2.61110 R22 2.05117 -0.00008 0.00026 -0.00031 -0.00006 2.05112 R23 2.65039 0.00000 0.00061 -0.00034 0.00027 2.65067 R24 2.04837 0.00018 -0.00044 0.00066 0.00022 2.04860 R25 2.65892 0.00006 0.00080 -0.00012 0.00068 2.65960 R26 2.05167 0.00004 0.00000 0.00012 0.00013 2.05179 R27 2.60748 -0.00004 -0.00096 0.00042 -0.00055 2.60693 R28 2.04822 0.00026 -0.00055 0.00087 0.00032 2.04854 R29 2.04847 -0.00020 0.00039 -0.00067 -0.00028 2.04819 A1 2.22601 0.00004 0.00304 -0.00065 0.00228 2.22829 A2 2.02552 -0.00088 0.00657 -0.00733 -0.00088 2.02464 A3 2.06829 0.00002 0.01718 -0.00492 0.01237 2.08066 A4 1.72531 -0.00018 0.00375 -0.00349 0.00026 1.72558 A5 2.03040 0.00085 -0.00999 0.00851 -0.00159 2.02881 A6 2.08590 -0.00124 -0.00264 -0.00682 -0.00949 2.07641 A7 2.00999 0.00022 0.00527 -0.00439 0.00087 2.01086 A8 1.95284 0.00076 -0.01123 0.00817 -0.00315 1.94968 A9 1.96902 0.00055 0.00036 0.00161 0.00194 1.97097 A10 1.80398 -0.00024 -0.00392 0.00183 -0.00223 1.80175 A11 2.13957 0.00025 -0.00290 0.00069 -0.00221 2.13736 A12 2.05628 -0.00018 0.00238 -0.00050 0.00187 2.05816 A13 2.08716 -0.00007 0.00053 -0.00028 0.00025 2.08741 A14 2.09313 0.00025 -0.00072 0.00113 0.00041 2.09353 A15 2.10693 -0.00015 -0.00252 -0.00015 -0.00268 2.10425 A16 2.08282 -0.00010 0.00317 -0.00097 0.00219 2.08502 A17 2.09877 -0.00015 0.00042 -0.00086 -0.00044 2.09833 A18 2.08753 0.00013 0.00007 0.00053 0.00059 2.08813 A19 2.09687 0.00002 -0.00049 0.00033 -0.00016 2.09672 A20 2.09543 -0.00006 -0.00005 0.00006 0.00000 2.09543 A21 2.09263 0.00007 -0.00015 0.00025 0.00009 2.09272 A22 2.09513 -0.00001 0.00021 -0.00031 -0.00010 2.09502 A23 2.09378 -0.00000 0.00045 -0.00008 0.00037 2.09415 A24 2.09860 0.00013 -0.00175 0.00129 -0.00046 2.09814 A25 2.09081 -0.00012 0.00130 -0.00121 0.00009 2.09089 A26 2.09808 0.00003 -0.00062 0.00003 -0.00059 2.09749 A27 2.09124 -0.00000 -0.00049 0.00060 0.00010 2.09135 A28 2.09385 -0.00002 0.00111 -0.00063 0.00048 2.09432 A29 2.04740 -0.00002 0.00004 -0.00039 -0.00036 2.04704 A30 2.15558 -0.00028 0.00077 -0.00079 -0.00004 2.15554 A31 2.07988 0.00030 -0.00063 0.00110 0.00045 2.08033 A32 2.10104 -0.00020 0.00030 -0.00062 -0.00033 2.10071 A33 2.07822 0.00010 -0.00049 0.00047 -0.00003 2.07819 A34 2.10391 0.00010 0.00020 0.00016 0.00035 2.10426 A35 2.08314 0.00004 -0.00029 0.00017 -0.00013 2.08301 A36 2.10084 0.00008 -0.00057 0.00078 0.00021 2.10105 A37 2.09921 -0.00011 0.00086 -0.00095 -0.00008 2.09912 A38 2.11780 0.00007 0.00073 -0.00012 0.00061 2.11841 A39 2.08347 0.00002 -0.00075 0.00039 -0.00036 2.08311 A40 2.08191 -0.00009 0.00003 -0.00027 -0.00024 2.08166 A41 2.09277 0.00007 -0.00096 0.00078 -0.00019 2.09258 A42 2.09242 -0.00001 -0.00009 -0.00012 -0.00021 2.09221 A43 2.09800 -0.00006 0.00105 -0.00065 0.00040 2.09840 A44 2.09172 -0.00027 0.00086 -0.00129 -0.00044 2.09128 A45 2.10589 -0.00022 0.00092 -0.00182 -0.00090 2.10499 A46 2.08557 0.00050 -0.00178 0.00311 0.00133 2.08690 D1 2.49992 -0.00020 -0.01231 0.00009 -0.01231 2.48761 D2 0.06846 0.00022 -0.01681 0.01281 -0.00404 0.06442 D3 -0.58537 -0.00054 0.00352 -0.01185 -0.00826 -0.59364 D4 -3.01683 -0.00013 -0.00099 0.00088 0.00000 -3.01683 D5 -3.12288 -0.00027 0.02303 -0.00592 0.01698 -3.10591 D6 -0.00901 -0.00029 0.02900 -0.00952 0.01935 0.01034 D7 2.01580 0.00052 0.01846 0.00394 0.02244 2.03823 D8 -1.15351 0.00051 0.02443 0.00034 0.02481 -1.12870 D9 -0.03772 0.00002 0.00725 0.00561 0.01294 -0.02478 D10 3.07615 0.00001 0.01321 0.00200 0.01531 3.09146 D11 0.69083 0.00026 0.04460 0.00638 0.05099 0.74183 D12 -2.43058 0.00035 0.04372 0.01177 0.05551 -2.37506 D13 -1.11995 0.00032 0.03842 0.00056 0.03898 -1.08097 D14 2.04182 0.00040 0.03755 0.00595 0.04350 2.08533 D15 3.13772 -0.00024 0.05089 -0.00824 0.04263 -3.10283 D16 0.01632 -0.00016 0.05002 -0.00284 0.04715 0.06347 D17 -3.11527 0.00016 -0.00154 0.00614 0.00460 -3.11067 D18 0.05292 0.00018 0.00228 0.00546 0.00772 0.06064 D19 0.00579 0.00008 -0.00063 0.00065 0.00003 0.00582 D20 -3.10920 0.00010 0.00319 -0.00003 0.00314 -3.10606 D21 3.11476 -0.00017 0.00065 -0.00621 -0.00557 3.10919 D22 -0.02157 -0.00013 0.00185 -0.00623 -0.00439 -0.02596 D23 -0.00728 -0.00010 -0.00015 -0.00100 -0.00115 -0.00843 D24 3.13958 -0.00005 0.00104 -0.00102 0.00002 3.13961 D25 -0.00055 -0.00002 0.00061 0.00026 0.00088 0.00033 D26 -3.13756 -0.00001 0.00161 0.00003 0.00165 -3.13592 D27 3.11481 -0.00004 -0.00319 0.00094 -0.00227 3.11254 D28 -0.02220 -0.00003 -0.00220 0.00071 -0.00150 -0.02371 D29 -0.00328 -0.00003 0.00019 -0.00084 -0.00066 -0.00393 D30 -3.14112 0.00001 -0.00011 0.00065 0.00054 -3.14058 D31 3.13372 -0.00004 -0.00081 -0.00061 -0.00143 3.13229 D32 -0.00413 0.00000 -0.00111 0.00088 -0.00023 -0.00436 D33 0.00180 0.00001 -0.00097 0.00049 -0.00047 0.00132 D34 -3.13817 0.00002 0.00028 0.00044 0.00072 -3.13745 D35 3.13963 -0.00003 -0.00067 -0.00100 -0.00167 3.13797 D36 -0.00033 -0.00002 0.00058 -0.00106 -0.00048 -0.00081 D37 0.00350 0.00005 0.00095 0.00043 0.00138 0.00487 D38 3.13981 0.00001 -0.00025 0.00045 0.00020 3.14001 D39 -3.13972 0.00005 -0.00029 0.00049 0.00019 -3.13952 D40 -0.00340 0.00000 -0.00150 0.00051 -0.00099 -0.00439 D41 3.10825 -0.00004 0.00106 -0.00263 -0.00158 3.10667 D42 -0.02748 -0.00006 0.00509 -0.00443 0.00065 -0.02683 D43 -0.00688 -0.00002 -0.00468 0.00084 -0.00384 -0.01072 D44 3.14058 -0.00003 -0.00065 -0.00096 -0.00161 3.13897 D45 -3.10579 -0.00001 -0.00208 0.00112 -0.00096 -3.10676 D46 0.03593 0.00003 -0.00180 0.00365 0.00186 0.03779 D47 0.00759 -0.00003 0.00401 -0.00257 0.00144 0.00903 D48 -3.13386 0.00001 0.00429 -0.00003 0.00426 -3.12961 D49 0.00323 0.00004 0.00301 0.00031 0.00332 0.00655 D50 -3.13852 0.00003 0.00171 0.00051 0.00222 -3.13630 D51 3.13887 0.00005 -0.00107 0.00213 0.00106 3.13993 D52 -0.00289 0.00004 -0.00237 0.00233 -0.00004 -0.00293 D53 -0.00023 -0.00001 -0.00068 0.00022 -0.00045 -0.00069 D54 3.14122 -0.00001 -0.00226 0.00095 -0.00131 3.13991 D55 3.14152 0.00000 0.00062 0.00002 0.00065 -3.14102 D56 -0.00021 0.00000 -0.00096 0.00075 -0.00021 -0.00042 D57 0.00099 -0.00004 0.00003 -0.00197 -0.00194 -0.00095 D58 -3.14037 -0.00002 -0.00058 -0.00115 -0.00173 3.14108 D59 -3.14046 -0.00004 0.00161 -0.00269 -0.00108 -3.14155 D60 0.00136 -0.00002 0.00099 -0.00187 -0.00088 0.00048 D61 -0.00470 0.00006 -0.00173 0.00311 0.00138 -0.00331 D62 3.13676 0.00002 -0.00201 0.00061 -0.00140 3.13536 D63 3.13667 0.00004 -0.00112 0.00229 0.00118 3.13784 D64 -0.00506 0.00001 -0.00140 -0.00021 -0.00161 -0.00667 Item Value Threshold Converged? Maximum Force 0.002458 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.137793 0.001800 NO RMS Displacement 0.041406 0.001200 NO Predicted change in Energy=-7.044316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019447 0.073754 0.033260 2 6 0 -0.032523 0.111440 1.498104 3 6 0 1.257076 0.039752 2.230998 4 6 0 2.397457 0.753443 1.823082 5 6 0 3.589606 0.619208 2.527441 6 6 0 3.658374 -0.224679 3.641438 7 6 0 2.527525 -0.932561 4.053495 8 6 0 1.329372 -0.799895 3.353793 9 1 0 0.449904 -1.351662 3.673332 10 1 0 2.577028 -1.585084 4.919815 11 1 0 4.591346 -0.324825 4.187975 12 1 0 4.465925 1.176884 2.211143 13 1 0 2.350572 1.432407 0.976905 14 35 0 -0.809560 2.048761 1.490436 15 1 0 -0.819200 -0.469942 1.968617 16 6 0 -0.937299 -0.560314 -0.815647 17 6 0 -0.685268 -0.492394 -2.220955 18 6 0 -1.526134 -1.129984 -3.112925 19 6 0 -2.634699 -1.838417 -2.626410 20 6 0 -2.908413 -1.914316 -1.247971 21 6 0 -2.076269 -1.284182 -0.345993 22 1 0 -2.295290 -1.341192 0.713971 23 1 0 -3.772349 -2.468190 -0.898711 24 1 0 -3.296397 -2.338152 -3.327339 25 1 0 -1.332514 -1.082766 -4.178518 26 1 0 0.179080 0.060050 -2.575656 27 1 0 0.830571 0.550208 -0.448087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465387 0.000000 3 C 2.541794 1.485038 0.000000 4 C 3.083320 2.534281 1.405780 0.000000 5 C 4.420828 3.799629 2.421641 1.391172 0.000000 6 C 5.160851 4.281305 2.797409 2.419308 1.399237 7 C 4.864363 3.764811 2.425063 2.798976 2.421744 8 C 3.688972 2.475656 1.403889 2.428320 2.793809 9 H 3.937287 2.665525 2.160530 3.412895 3.880094 10 H 5.776837 4.625587 3.407654 3.884676 3.407004 11 H 6.219319 5.367112 3.883301 3.401254 2.156862 12 H 5.106724 4.677566 3.404434 2.146731 1.085809 13 H 2.890224 2.774120 2.169786 1.085913 2.144915 14 Br 2.578428 2.087357 2.975825 3.474689 4.740429 15 H 2.163519 1.085472 2.153962 3.444522 4.575598 16 C 1.401834 2.573581 3.802289 4.450780 5.749815 17 C 2.417711 3.823884 4.886283 5.235412 6.485173 18 C 3.690199 5.003359 6.137756 6.580731 7.813078 19 C 4.191633 5.252131 6.501372 7.199883 8.446542 20 C 3.733644 4.462663 5.768267 6.685848 7.930746 21 C 2.493660 3.086317 4.416432 5.373176 6.631866 22 H 2.764941 2.800915 4.102156 5.257328 6.462495 23 H 4.627561 5.136683 6.432725 7.473524 8.687284 24 H 5.277245 6.319674 7.568596 8.276760 9.510071 25 H 4.560785 5.944758 7.003422 7.300928 8.490811 26 H 2.616494 4.079575 4.926094 4.975026 6.163273 27 H 1.086846 2.173731 2.760428 2.766702 4.058423 6 7 8 9 10 6 C 0.000000 7 C 1.396319 0.000000 8 C 2.416167 1.393826 0.000000 9 H 3.400793 2.153295 1.086286 0.000000 10 H 2.157373 1.085701 2.150718 2.476461 0.000000 11 H 1.085895 2.155640 3.400297 4.297766 2.486226 12 H 2.159227 3.406085 3.879596 4.965881 4.305032 13 H 3.399414 3.884559 3.416961 4.316747 4.970219 14 Br 5.455069 5.156907 4.020196 4.232512 6.036095 15 H 4.786142 3.970050 2.577585 2.300893 4.635458 16 C 6.410809 5.987664 4.751781 4.764609 6.804129 17 C 7.301134 7.062897 5.935583 6.063792 7.926357 18 C 8.562717 8.235818 7.076815 7.071574 9.031498 19 C 9.027339 8.490599 7.249498 7.031249 9.174518 20 C 8.359659 7.656292 6.354289 5.984488 8.260753 21 C 7.064579 6.377621 5.051865 4.747744 7.033665 22 H 6.727762 5.880387 4.516618 4.036585 6.441125 23 H 8.992326 8.159099 6.847960 6.322786 8.657349 24 H 10.069730 9.506338 8.270520 8.001083 10.152821 25 H 9.316491 9.093322 7.993833 8.056108 9.915468 26 H 7.130134 7.102543 6.100905 6.412186 8.039819 27 H 5.032011 5.034133 4.065202 4.555010 6.035226 11 12 13 14 15 11 H 0.000000 12 H 2.485704 0.000000 13 H 4.291841 2.462388 0.000000 14 Br 6.486941 5.395399 3.260374 0.000000 15 H 5.849838 5.541065 3.827516 2.563711 0.000000 16 C 7.460402 6.432274 4.241966 3.484481 2.788233 17 C 8.303319 6.997483 4.811184 4.499704 4.191772 18 C 9.559026 8.340990 6.190428 5.639932 5.172764 19 C 10.047016 9.105648 6.966714 5.948925 5.126699 20 C 9.397998 8.712167 6.618727 5.254525 4.098472 21 C 8.119994 7.442855 5.359742 4.010677 2.756924 22 H 7.779939 7.368600 5.417197 3.781808 2.124160 23 H 10.020966 9.530315 7.498183 5.906689 4.575549 24 H 11.079255 10.162869 8.039396 6.974261 6.137904 25 H 10.279338 8.919400 6.816862 6.497460 6.198897 26 H 8.084733 6.522101 4.383996 4.633086 4.682720 27 H 6.033421 4.547529 2.262582 2.948485 3.098856 16 17 18 19 20 16 C 0.000000 17 C 1.429344 0.000000 18 C 2.439003 1.381733 0.000000 19 C 2.791698 2.403426 1.402673 0.000000 20 C 2.430127 2.812638 2.450291 1.407399 0.000000 21 C 1.428920 2.465217 2.825303 2.412328 1.379528 22 H 2.189438 3.453464 3.909135 3.394197 2.133918 23 H 3.418244 3.896430 3.426225 2.162361 1.084041 24 H 3.877453 3.383623 2.153944 1.085762 2.157298 25 H 3.426085 2.144650 1.084070 2.162345 3.429728 26 H 2.174577 1.085405 2.147695 3.394718 3.897881 27 H 2.119841 2.554966 3.934268 4.739063 4.549032 21 22 23 24 25 21 C 0.000000 22 H 1.083856 0.000000 23 H 2.141041 2.460196 0.000000 24 H 3.389394 4.281159 2.478240 0.000000 25 H 3.909219 4.993012 4.316171 2.481398 0.000000 26 H 3.444554 4.348290 4.981760 4.288979 2.481958 27 H 3.438768 3.833899 5.522740 5.802119 4.611037 26 27 26 H 0.000000 27 H 2.278430 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.625098 -0.192888 -0.503696 2 6 0 0.447000 0.096168 0.452552 3 6 0 1.807791 -0.437599 0.190485 4 6 0 2.394503 -0.413971 -1.086789 5 6 0 3.658407 -0.961943 -1.280783 6 6 0 4.348728 -1.537599 -0.208430 7 6 0 3.772419 -1.559876 1.063215 8 6 0 2.507706 -1.009698 1.264601 9 1 0 2.058582 -1.028260 2.253520 10 1 0 4.307430 -2.002454 1.897862 11 1 0 5.335408 -1.962975 -0.365547 12 1 0 4.109051 -0.936228 -2.268325 13 1 0 1.881287 0.053837 -1.921637 14 35 0 0.327352 2.139693 0.044204 15 1 0 0.162812 0.034703 1.498357 16 6 0 -1.971674 -0.464884 -0.224612 17 6 0 -2.823485 -0.762445 -1.333169 18 6 0 -4.152264 -1.080476 -1.127282 19 6 0 -4.659657 -1.100823 0.180247 20 6 0 -3.843235 -0.804762 1.287756 21 6 0 -2.514301 -0.487472 1.097075 22 1 0 -1.891789 -0.254683 1.953248 23 1 0 -4.260915 -0.827266 2.287847 24 1 0 -5.704180 -1.349181 0.342014 25 1 0 -4.797391 -1.310994 -1.967448 26 1 0 -2.409810 -0.742303 -2.336450 27 1 0 -0.328850 -0.253858 -1.547609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7287689 0.2575072 0.2213090 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1187.4047717728 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.75D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.002027 0.001248 0.002441 Ang= -0.39 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15417867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 6.39D-15 for 1271 728. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1512 164. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22014176 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282592 -0.002617498 -0.004665579 2 6 -0.002680135 0.004033057 0.002831104 3 6 0.001670064 -0.000675879 0.000096142 4 6 -0.000271739 -0.000418057 0.000397495 5 6 0.000263385 0.000209425 -0.000293204 6 6 -0.000293285 -0.000216318 0.000085811 7 6 0.000839712 0.000053545 0.000255049 8 6 -0.000530294 0.000292123 -0.000752142 9 1 -0.000045796 0.000038393 0.000112495 10 1 -0.000158824 -0.000019120 -0.000079204 11 1 0.000014935 -0.000026316 0.000036078 12 1 -0.000091332 -0.000082682 0.000041589 13 1 -0.000004028 0.000287244 0.000072414 14 35 0.000474906 -0.001892577 -0.000091759 15 1 0.000106606 -0.000233952 -0.000367119 16 6 0.000022079 0.000867634 0.001263081 17 6 0.000312235 -0.000036419 -0.000353435 18 6 0.000055993 0.000094022 0.000206586 19 6 0.000026595 0.000014585 -0.000043502 20 6 0.000211465 0.000183708 -0.000275369 21 6 -0.000428980 -0.000458763 0.000438790 22 1 0.000354005 0.000069923 -0.000004153 23 1 -0.000131032 0.000001672 0.000064466 24 1 -0.000023846 -0.000046956 0.000057277 25 1 -0.000055175 -0.000077859 -0.000096835 26 1 -0.000093069 0.000042730 0.000038235 27 1 0.000172963 0.000614333 0.001025689 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665579 RMS 0.000962631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245783 RMS 0.000395242 Search for a local minimum. Step number 5 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.69D-05 DEPred=-7.04D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.0187D+00 3.9542D-01 Trust test= 1.23D+00 RLast= 1.32D-01 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00173 0.01572 0.01813 0.01889 0.01965 Eigenvalues --- 0.02008 0.02048 0.02054 0.02077 0.02097 Eigenvalues --- 0.02108 0.02117 0.02124 0.02126 0.02131 Eigenvalues --- 0.02136 0.02147 0.02168 0.02208 0.02225 Eigenvalues --- 0.02772 0.03354 0.03595 0.06088 0.11775 Eigenvalues --- 0.13950 0.15725 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16031 0.16751 0.17727 0.20750 0.21991 Eigenvalues --- 0.22002 0.22008 0.22042 0.22961 0.23485 Eigenvalues --- 0.23657 0.25038 0.26410 0.32122 0.34181 Eigenvalues --- 0.34822 0.35045 0.35067 0.35130 0.35197 Eigenvalues --- 0.35210 0.35285 0.35472 0.35536 0.35717 Eigenvalues --- 0.35797 0.36124 0.39308 0.40606 0.41620 Eigenvalues --- 0.41745 0.43692 0.44297 0.45337 0.45586 Eigenvalues --- 0.46104 0.46337 0.46709 0.47305 0.48754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.78520467D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62535 -0.31250 0.08235 -0.39520 Iteration 1 RMS(Cart)= 0.06698913 RMS(Int)= 0.00114214 Iteration 2 RMS(Cart)= 0.00203464 RMS(Int)= 0.00004996 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00004995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76918 0.00225 -0.00538 0.00837 0.00305 2.77223 R2 4.87252 0.00002 0.05823 -0.00082 0.05724 4.92976 R3 2.64908 -0.00125 -0.00380 -0.00248 -0.00628 2.64280 R4 2.05384 -0.00005 0.00111 -0.00005 0.00106 2.05490 R5 2.80631 0.00123 0.00083 0.00332 0.00415 2.81047 R6 3.94453 -0.00186 0.01380 -0.01727 -0.00329 3.94124 R7 2.05124 -0.00011 0.00038 -0.00060 -0.00022 2.05102 R8 2.65654 -0.00025 0.00110 -0.00086 0.00024 2.65678 R9 2.65297 -0.00050 0.00027 -0.00128 -0.00101 2.65195 R10 2.62893 0.00006 -0.00036 -0.00001 -0.00037 2.62856 R11 2.05208 0.00012 0.00035 0.00095 0.00131 2.05338 R12 2.64418 0.00015 0.00018 0.00044 0.00062 2.64480 R13 2.05188 -0.00013 0.00017 -0.00066 -0.00049 2.05139 R14 2.63866 -0.00029 0.00031 -0.00050 -0.00019 2.63847 R15 2.05204 0.00003 -0.00002 0.00009 0.00007 2.05211 R16 2.63395 0.00046 0.00014 0.00120 0.00133 2.63528 R17 2.05168 -0.00006 0.00011 -0.00034 -0.00023 2.05145 R18 2.05278 0.00005 -0.00012 0.00036 0.00024 2.05302 R19 2.70107 0.00025 0.00132 0.00041 0.00172 2.70279 R20 2.70027 0.00013 0.00201 -0.00020 0.00181 2.70208 R21 2.61110 -0.00003 -0.00120 0.00013 -0.00108 2.61002 R22 2.05112 -0.00006 0.00018 -0.00029 -0.00011 2.05101 R23 2.65067 0.00005 0.00072 -0.00027 0.00045 2.65111 R24 2.04860 0.00008 -0.00020 0.00053 0.00033 2.04893 R25 2.65960 -0.00001 0.00125 -0.00021 0.00104 2.66064 R26 2.05179 -0.00000 0.00011 0.00006 0.00017 2.05196 R27 2.60693 -0.00004 -0.00123 0.00037 -0.00085 2.60608 R28 2.04854 0.00012 -0.00022 0.00070 0.00048 2.04902 R29 2.04819 -0.00008 0.00010 -0.00051 -0.00040 2.04779 A1 2.22829 -0.00040 0.00490 -0.00202 0.00281 2.23110 A2 2.02464 -0.00089 0.00481 -0.00692 -0.00221 2.02243 A3 2.08066 -0.00025 0.02510 -0.00585 0.01940 2.10005 A4 1.72558 -0.00020 0.00371 -0.00400 -0.00041 1.72517 A5 2.02881 0.00131 -0.01024 0.00960 -0.00080 2.02801 A6 2.07641 -0.00104 -0.01003 -0.00607 -0.01622 2.06020 A7 2.01086 0.00001 0.00560 -0.00575 -0.00023 2.01063 A8 1.94968 0.00092 -0.01268 0.00942 -0.00334 1.94634 A9 1.97097 0.00039 0.00230 0.00033 0.00255 1.97352 A10 1.80175 -0.00017 -0.00517 0.00254 -0.00275 1.79900 A11 2.13736 0.00048 -0.00468 0.00142 -0.00327 2.13409 A12 2.05816 -0.00047 0.00389 -0.00127 0.00261 2.06076 A13 2.08741 -0.00001 0.00074 -0.00025 0.00048 2.08789 A14 2.09353 0.00014 -0.00032 0.00094 0.00062 2.09415 A15 2.10425 -0.00000 -0.00447 0.00034 -0.00415 2.10010 A16 2.08502 -0.00014 0.00467 -0.00127 0.00338 2.08840 A17 2.09833 -0.00011 -0.00001 -0.00073 -0.00074 2.09759 A18 2.08813 0.00007 0.00051 0.00039 0.00090 2.08902 A19 2.09672 0.00004 -0.00051 0.00034 -0.00017 2.09655 A20 2.09543 -0.00004 -0.00001 0.00005 0.00004 2.09547 A21 2.09272 0.00005 -0.00008 0.00023 0.00016 2.09288 A22 2.09502 -0.00001 0.00009 -0.00029 -0.00021 2.09482 A23 2.09415 -0.00004 0.00069 -0.00016 0.00053 2.09468 A24 2.09814 0.00019 -0.00191 0.00145 -0.00047 2.09767 A25 2.09089 -0.00015 0.00122 -0.00129 -0.00006 2.09083 A26 2.09749 0.00005 -0.00108 0.00014 -0.00094 2.09655 A27 2.09135 0.00002 -0.00024 0.00057 0.00033 2.09168 A28 2.09432 -0.00008 0.00131 -0.00071 0.00060 2.09492 A29 2.04704 0.00017 -0.00036 0.00002 -0.00036 2.04668 A30 2.15554 -0.00037 0.00085 -0.00112 -0.00029 2.15526 A31 2.08033 0.00020 -0.00029 0.00101 0.00070 2.08103 A32 2.10071 -0.00019 0.00009 -0.00064 -0.00056 2.10015 A33 2.07819 0.00007 -0.00049 0.00041 -0.00009 2.07809 A34 2.10426 0.00012 0.00039 0.00025 0.00063 2.10489 A35 2.08301 0.00003 -0.00037 0.00017 -0.00021 2.08280 A36 2.10105 0.00009 -0.00031 0.00077 0.00046 2.10151 A37 2.09912 -0.00012 0.00069 -0.00094 -0.00025 2.09887 A38 2.11841 0.00009 0.00108 -0.00008 0.00100 2.11941 A39 2.08311 0.00003 -0.00097 0.00044 -0.00053 2.08258 A40 2.08166 -0.00011 -0.00011 -0.00036 -0.00047 2.08120 A41 2.09258 0.00007 -0.00095 0.00070 -0.00026 2.09233 A42 2.09221 -0.00000 -0.00029 -0.00006 -0.00035 2.09186 A43 2.09840 -0.00006 0.00124 -0.00064 0.00060 2.09900 A44 2.09128 -0.00019 0.00042 -0.00114 -0.00072 2.09056 A45 2.10499 -0.00024 0.00015 -0.00181 -0.00167 2.10333 A46 2.08690 0.00042 -0.00058 0.00295 0.00237 2.08928 D1 2.48761 -0.00031 -0.02020 -0.00096 -0.02122 2.46639 D2 0.06442 0.00040 -0.01850 0.01457 -0.00397 0.06045 D3 -0.59364 -0.00081 -0.00195 -0.01517 -0.01705 -0.61068 D4 -3.01683 -0.00010 -0.00025 0.00036 0.00020 -3.01662 D5 -3.10591 -0.00058 0.03502 -0.01105 0.02378 -3.08212 D6 0.01034 -0.00063 0.04209 -0.01514 0.02676 0.03710 D7 2.03823 0.00052 0.03445 0.00058 0.03518 2.07341 D8 -1.12870 0.00047 0.04152 -0.00351 0.03816 -1.09055 D9 -0.02478 -0.00015 0.01682 0.00270 0.01956 -0.00522 D10 3.09146 -0.00020 0.02389 -0.00139 0.02254 3.11400 D11 0.74183 0.00044 0.07864 0.00710 0.08577 0.82759 D12 -2.37506 0.00051 0.08158 0.01181 0.09342 -2.28164 D13 -1.08097 0.00026 0.06468 -0.00069 0.06396 -1.01701 D14 2.08533 0.00033 0.06763 0.00402 0.07162 2.15694 D15 -3.10283 -0.00039 0.07837 -0.01037 0.06800 -3.03482 D16 0.06347 -0.00031 0.08132 -0.00566 0.07566 0.13913 D17 -3.11067 0.00018 0.00157 0.00662 0.00818 -3.10248 D18 0.06064 0.00021 0.00728 0.00629 0.01351 0.07415 D19 0.00582 0.00010 -0.00139 0.00182 0.00044 0.00626 D20 -3.10606 0.00014 0.00432 0.00149 0.00577 -3.10029 D21 3.10919 -0.00016 -0.00306 -0.00642 -0.00952 3.09967 D22 -0.02596 -0.00012 -0.00154 -0.00610 -0.00766 -0.03362 D23 -0.00843 -0.00010 -0.00014 -0.00187 -0.00202 -0.01045 D24 3.13961 -0.00006 0.00139 -0.00155 -0.00016 3.13944 D25 0.00033 -0.00003 0.00155 -0.00030 0.00125 0.00158 D26 -3.13592 -0.00002 0.00299 -0.00050 0.00249 -3.13343 D27 3.11254 -0.00006 -0.00418 0.00005 -0.00418 3.10836 D28 -0.02371 -0.00006 -0.00274 -0.00015 -0.00293 -0.02664 D29 -0.00393 -0.00004 -0.00017 -0.00118 -0.00136 -0.00530 D30 -3.14058 -0.00001 0.00040 0.00027 0.00066 -3.13992 D31 3.13229 -0.00005 -0.00162 -0.00098 -0.00261 3.12968 D32 -0.00436 -0.00001 -0.00105 0.00047 -0.00059 -0.00495 D33 0.00132 0.00004 -0.00136 0.00113 -0.00022 0.00111 D34 -3.13745 0.00002 0.00076 0.00054 0.00129 -3.13616 D35 3.13797 0.00000 -0.00193 -0.00031 -0.00224 3.13572 D36 -0.00081 -0.00001 0.00019 -0.00091 -0.00073 -0.00154 D37 0.00487 0.00003 0.00151 0.00040 0.00191 0.00678 D38 3.14001 -0.00001 -0.00002 0.00009 0.00005 3.14006 D39 -3.13952 0.00005 -0.00059 0.00100 0.00040 -3.13912 D40 -0.00439 0.00001 -0.00213 0.00068 -0.00145 -0.00585 D41 3.10667 -0.00000 -0.00049 -0.00140 -0.00189 3.10477 D42 -0.02683 -0.00006 0.00497 -0.00429 0.00067 -0.02616 D43 -0.01072 0.00005 -0.00727 0.00254 -0.00472 -0.01544 D44 3.13897 -0.00000 -0.00182 -0.00035 -0.00216 3.13681 D45 -3.10676 -0.00003 -0.00236 0.00039 -0.00197 -3.10873 D46 0.03779 -0.00004 0.00038 0.00173 0.00210 0.03989 D47 0.00903 -0.00008 0.00484 -0.00379 0.00105 0.01008 D48 -3.12961 -0.00009 0.00757 -0.00245 0.00512 -3.12449 D49 0.00655 -0.00001 0.00526 -0.00066 0.00459 0.01115 D50 -3.13630 -0.00001 0.00335 -0.00043 0.00293 -3.13338 D51 3.13993 0.00005 -0.00027 0.00227 0.00199 -3.14127 D52 -0.00293 0.00005 -0.00218 0.00251 0.00032 -0.00261 D53 -0.00069 -0.00001 -0.00084 -0.00003 -0.00087 -0.00156 D54 3.13991 -0.00000 -0.00286 0.00101 -0.00185 3.13806 D55 -3.14102 -0.00001 0.00106 -0.00027 0.00079 -3.14023 D56 -0.00042 0.00001 -0.00096 0.00077 -0.00019 -0.00061 D57 -0.00095 -0.00001 -0.00156 -0.00124 -0.00280 -0.00375 D58 3.14108 0.00000 -0.00198 -0.00046 -0.00245 3.13863 D59 -3.14155 -0.00003 0.00045 -0.00227 -0.00182 3.13982 D60 0.00048 -0.00001 0.00003 -0.00150 -0.00147 -0.00099 D61 -0.00331 0.00006 -0.00051 0.00314 0.00262 -0.00069 D62 3.13536 0.00007 -0.00322 0.00181 -0.00142 3.13393 D63 3.13784 0.00005 -0.00009 0.00236 0.00227 3.14011 D64 -0.00667 0.00005 -0.00280 0.00103 -0.00178 -0.00845 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.221805 0.001800 NO RMS Displacement 0.067242 0.001200 NO Predicted change in Energy=-8.808126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026278 0.087828 0.040484 2 6 0 -0.052401 0.156343 1.505650 3 6 0 1.241512 0.063958 2.233058 4 6 0 2.367762 0.818456 1.860401 5 6 0 3.568085 0.660394 2.545279 6 6 0 3.659280 -0.249864 3.604475 7 6 0 2.542601 -0.998403 3.981491 8 6 0 1.335155 -0.840646 3.301854 9 1 0 0.466495 -1.424013 3.594096 10 1 0 2.609672 -1.701354 4.806017 11 1 0 4.598111 -0.368621 4.137145 12 1 0 4.432622 1.250933 2.258472 13 1 0 2.297827 1.549781 1.059788 14 35 0 -0.791967 2.106429 1.504856 15 1 0 -0.848609 -0.408028 1.980551 16 6 0 -0.935463 -0.556612 -0.804448 17 6 0 -0.650772 -0.542590 -2.206013 18 6 0 -1.482879 -1.196746 -3.093306 19 6 0 -2.617470 -1.863694 -2.607467 20 6 0 -2.926070 -1.882608 -1.233883 21 6 0 -2.101080 -1.239180 -0.335417 22 1 0 -2.345132 -1.249494 0.720336 23 1 0 -3.811237 -2.403770 -0.886662 24 1 0 -3.273318 -2.375118 -3.305595 25 1 0 -1.264091 -1.193337 -4.155241 26 1 0 0.232288 -0.019865 -2.559487 27 1 0 0.833827 0.547171 -0.440839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467000 0.000000 3 C 2.532832 1.487234 0.000000 4 C 3.094728 2.534054 1.405909 0.000000 5 C 4.418288 3.800369 2.422015 1.390977 0.000000 6 C 5.138035 4.283298 2.797298 2.418909 1.399566 7 C 4.828102 3.767925 2.424554 2.798316 2.421968 8 C 3.654052 2.479041 1.403354 2.428309 2.794907 9 H 3.893154 2.669903 2.160354 3.413089 3.881317 10 H 5.732339 4.629265 3.407097 3.883892 3.406955 11 H 6.194832 5.369135 3.883224 3.401055 2.157282 12 H 5.114105 4.677638 3.404811 2.146891 1.085550 13 H 2.928780 2.768399 2.167957 1.086604 2.147381 14 Br 2.608719 2.085617 2.972710 3.430623 4.709942 15 H 2.164708 1.085353 2.157576 3.444378 4.579041 16 C 1.398510 2.573841 3.788241 4.461337 5.743145 17 C 2.415402 3.824003 4.863537 5.244017 6.466892 18 C 3.686795 5.002751 6.114068 6.589968 7.794539 19 C 4.187405 5.251463 6.483692 7.211679 8.436996 20 C 3.730338 4.463221 5.759994 6.700373 7.932400 21 C 2.491396 3.087733 4.412273 5.387581 6.636732 22 H 2.761831 2.801734 4.108223 5.271388 6.476435 23 H 4.625319 5.138695 6.430599 7.490602 8.696074 24 H 5.273103 6.319073 7.550460 8.289041 9.500097 25 H 4.558254 5.944369 6.976332 7.309283 8.466594 26 H 2.615016 4.078902 4.898372 4.979804 6.135872 27 H 1.087405 2.174159 2.747622 2.778895 4.050417 6 7 8 9 10 6 C 0.000000 7 C 1.396218 0.000000 8 C 2.417057 1.394532 0.000000 9 H 3.401854 2.154399 1.086412 0.000000 10 H 2.156896 1.085579 2.151213 2.477676 0.000000 11 H 1.085930 2.155453 3.401089 4.298721 2.485449 12 H 2.159207 3.405949 3.880419 4.966829 4.304548 13 H 3.401134 3.884521 3.415808 4.315083 4.970046 14 Br 5.456567 5.185851 4.054517 4.290999 6.080134 15 H 4.794080 3.981533 2.588788 2.316301 4.649264 16 C 6.375293 5.932733 4.700862 4.697347 6.734667 17 C 7.240443 6.977865 5.862537 5.972140 7.819322 18 C 8.496979 8.142271 6.997585 6.969437 8.910831 19 C 8.977208 8.413646 7.182614 6.939996 9.072438 20 C 8.333211 7.608437 6.310042 5.918547 8.194980 21 C 7.048634 6.344875 5.019590 4.697625 6.988500 22 H 6.735761 5.881166 4.513967 4.024202 6.437939 23 H 8.978766 8.126821 6.817065 6.271851 8.609766 24 H 10.016321 9.424536 8.200671 7.905475 10.042997 25 H 9.238124 8.985284 7.904982 7.943574 9.775903 26 H 7.056317 7.005675 6.020409 6.316096 7.920228 27 H 4.998301 4.986553 4.023073 4.505685 5.978209 11 12 13 14 15 11 H 0.000000 12 H 2.485912 0.000000 13 H 4.294380 2.466475 0.000000 14 Br 6.489050 5.347536 3.170926 0.000000 15 H 5.858260 5.542633 3.818491 2.559685 0.000000 16 C 7.421262 6.439335 4.285607 3.527784 2.790312 17 C 8.235089 6.999231 4.872136 4.561555 4.193396 18 C 9.483862 8.344208 6.251827 5.703632 5.173818 19 C 9.989477 9.114936 7.018598 6.000461 5.128133 20 C 9.367678 8.727311 6.658177 5.288431 4.101563 21 C 8.101904 7.457759 5.392150 4.036518 2.761016 22 H 7.788398 7.386199 5.432148 3.780213 2.129739 23 H 10.004879 9.550389 7.532589 5.931040 4.580509 24 H 11.017250 10.172934 8.093149 7.027219 6.139381 25 H 10.188682 8.919793 6.885382 6.568718 6.199781 26 H 8.001683 6.516936 4.453021 4.699905 4.683050 27 H 5.997203 4.553337 2.323877 2.976613 3.099375 16 17 18 19 20 16 C 0.000000 17 C 1.430255 0.000000 18 C 2.438915 1.381163 0.000000 19 C 2.790786 2.402995 1.402910 0.000000 20 C 2.430061 2.813835 2.451664 1.407950 0.000000 21 C 1.429878 2.467339 2.826645 2.412237 1.379076 22 H 2.189114 3.454575 3.910259 3.394950 2.134782 23 H 3.418892 3.897848 3.427453 2.162852 1.084294 24 H 3.876631 3.383044 2.153903 1.085851 2.157576 25 H 3.426548 2.144557 1.084245 2.162549 3.430977 26 H 2.175294 1.085348 2.147512 3.394573 3.899008 27 H 2.116822 2.550971 3.929880 4.734765 4.546380 21 22 23 24 25 21 C 0.000000 22 H 1.083643 0.000000 23 H 2.141210 2.462572 0.000000 24 H 3.389167 4.282135 2.478188 0.000000 25 H 3.910717 4.994303 4.317026 2.481028 0.000000 26 H 3.446421 4.348830 4.983115 4.288725 2.482462 27 H 3.437418 3.831724 5.521180 5.797865 4.607322 26 27 26 H 0.000000 27 H 2.274214 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.628316 -0.177309 -0.500260 2 6 0 0.438843 0.125220 0.459810 3 6 0 1.791522 -0.436396 0.201520 4 6 0 2.410591 -0.354047 -1.058064 5 6 0 3.657539 -0.936679 -1.259253 6 6 0 4.298247 -1.607265 -0.211116 7 6 0 3.689838 -1.688125 1.042967 8 6 0 2.442022 -1.101656 1.252082 9 1 0 1.967758 -1.165665 2.227412 10 1 0 4.187234 -2.203412 1.858784 11 1 0 5.272378 -2.059187 -0.372609 12 1 0 4.134603 -0.863650 -2.231619 13 1 0 1.934774 0.191115 -1.868684 14 35 0 0.368589 2.169342 0.051851 15 1 0 0.149036 0.073225 1.504463 16 6 0 -1.972032 -0.455044 -0.229850 17 6 0 -2.807281 -0.794424 -1.340170 18 6 0 -4.133869 -1.122786 -1.140282 19 6 0 -4.657273 -1.106981 0.161238 20 6 0 -3.859024 -0.765278 1.269553 21 6 0 -2.531167 -0.441257 1.086101 22 1 0 -1.921191 -0.171774 1.940263 23 1 0 -4.290766 -0.758683 2.264163 24 1 0 -5.701092 -1.361956 0.317767 25 1 0 -4.766236 -1.387650 -1.980250 26 1 0 -2.381145 -0.799669 -2.338348 27 1 0 -0.323802 -0.247497 -1.541795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7105921 0.2601317 0.2208909 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1186.3281170048 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.76D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 -0.003357 0.002186 0.004263 Ang= -0.67 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15187500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 6.61D-15 for 1268 732. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1280 752. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -3112.22020254 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001511793 -0.002225482 -0.003708058 2 6 -0.003251672 0.006056117 0.002589011 3 6 0.002009308 -0.000789059 -0.000052802 4 6 -0.000511945 -0.000241622 -0.000049054 5 6 0.000107478 -0.000054581 0.000007008 6 6 -0.000353314 -0.000139252 0.000028468 7 6 0.000628771 0.000223513 0.000128394 8 6 -0.000498337 0.000208643 -0.000610281 9 1 0.000088238 0.000067841 0.000089732 10 1 -0.000202609 -0.000080544 0.000000043 11 1 0.000018181 -0.000049728 -0.000008764 12 1 0.000037664 0.000033626 -0.000056095 13 1 0.000090822 -0.000111643 0.000313682 14 35 0.000761071 -0.003098844 -0.000488846 15 1 0.000216347 -0.000713428 -0.000345995 16 6 -0.000911069 0.000823899 0.000918333 17 6 0.000218254 -0.000036300 -0.000348581 18 6 -0.000001795 0.000106660 -0.000086407 19 6 -0.000058441 -0.000052028 0.000062970 20 6 0.000021441 -0.000010012 -0.000242992 21 6 -0.000230892 -0.000538382 0.000153771 22 1 0.000284226 -0.000144921 0.000134902 23 1 0.000023702 0.000099299 -0.000004928 24 1 0.000001627 -0.000019877 0.000109129 25 1 -0.000089462 -0.000072645 0.000042839 26 1 -0.000042750 0.000062281 0.000060203 27 1 0.000133364 0.000696470 0.001364321 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056117 RMS 0.001100021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002565333 RMS 0.000459089 Search for a local minimum. Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.08D-05 DEPred=-8.81D-05 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.0187D+00 6.4357D-01 Trust test= 6.90D-01 RLast= 2.15D-01 DXMaxT set to 6.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.01562 0.01809 0.01816 0.01965 Eigenvalues --- 0.02007 0.02048 0.02055 0.02077 0.02100 Eigenvalues --- 0.02108 0.02111 0.02119 0.02126 0.02131 Eigenvalues --- 0.02134 0.02143 0.02149 0.02204 0.02224 Eigenvalues --- 0.02722 0.03264 0.03574 0.06132 0.11274 Eigenvalues --- 0.13743 0.15578 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16013 Eigenvalues --- 0.16055 0.16658 0.17626 0.19920 0.21992 Eigenvalues --- 0.22002 0.22006 0.22050 0.22948 0.23475 Eigenvalues --- 0.23721 0.25070 0.25963 0.31797 0.33430 Eigenvalues --- 0.34846 0.35027 0.35067 0.35121 0.35196 Eigenvalues --- 0.35209 0.35260 0.35471 0.35534 0.35720 Eigenvalues --- 0.35804 0.36105 0.39292 0.40607 0.41613 Eigenvalues --- 0.41734 0.43698 0.44282 0.45336 0.45585 Eigenvalues --- 0.46071 0.46349 0.46711 0.47430 0.48770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.78545498D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75986 -2.00000 1.07620 0.18061 -0.01668 Iteration 1 RMS(Cart)= 0.01753925 RMS(Int)= 0.00007636 Iteration 2 RMS(Cart)= 0.00015081 RMS(Int)= 0.00002950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77223 0.00194 0.00071 0.00486 0.00555 2.77777 R2 4.92976 -0.00066 -0.00798 0.00867 0.00079 4.93055 R3 2.64280 -0.00009 0.00075 -0.00123 -0.00048 2.64232 R4 2.05490 -0.00020 -0.00032 0.00031 -0.00000 2.05489 R5 2.81047 0.00119 0.00006 0.00318 0.00324 2.81371 R6 3.94124 -0.00257 -0.00463 -0.01593 -0.02066 3.92058 R7 2.05102 0.00006 0.00002 0.00010 0.00011 2.05113 R8 2.65678 -0.00050 -0.00020 -0.00079 -0.00099 2.65579 R9 2.65195 -0.00048 -0.00007 -0.00074 -0.00081 2.65115 R10 2.62856 0.00014 0.00010 0.00041 0.00051 2.62907 R11 2.05338 -0.00032 -0.00030 -0.00018 -0.00048 2.05290 R12 2.64480 0.00004 -0.00005 0.00010 0.00005 2.64485 R13 2.05139 0.00006 0.00008 -0.00014 -0.00006 2.05133 R14 2.63847 -0.00037 -0.00014 -0.00034 -0.00047 2.63800 R15 2.05211 0.00002 0.00000 0.00008 0.00008 2.05219 R16 2.63528 0.00013 -0.00010 0.00057 0.00047 2.63576 R17 2.05145 0.00004 0.00004 -0.00004 0.00000 2.05145 R18 2.05302 -0.00008 -0.00004 -0.00013 -0.00018 2.05284 R19 2.70279 0.00032 -0.00014 0.00051 0.00037 2.70316 R20 2.70208 0.00024 -0.00022 0.00066 0.00044 2.70252 R21 2.61002 0.00014 0.00022 -0.00013 0.00009 2.61011 R22 2.05101 -0.00002 -0.00001 -0.00004 -0.00005 2.05096 R23 2.65111 0.00010 -0.00004 0.00012 0.00008 2.65119 R24 2.04893 -0.00006 -0.00006 0.00010 0.00003 2.04896 R25 2.66064 -0.00015 -0.00023 -0.00012 -0.00035 2.66029 R26 2.05196 -0.00006 -0.00006 0.00001 -0.00005 2.05191 R27 2.60608 -0.00003 0.00012 -0.00010 0.00001 2.60609 R28 2.04902 -0.00007 -0.00008 0.00015 0.00007 2.04909 R29 2.04779 0.00007 0.00009 -0.00026 -0.00017 2.04762 A1 2.23110 -0.00074 -0.00172 -0.00112 -0.00287 2.22823 A2 2.02243 -0.00099 -0.00041 -0.00251 -0.00298 2.01945 A3 2.10005 -0.00046 -0.00387 0.00316 -0.00079 2.09927 A4 1.72517 -0.00031 -0.00108 -0.00495 -0.00586 1.71930 A5 2.02801 0.00176 0.00232 0.00413 0.00650 2.03450 A6 2.06020 -0.00117 0.00155 -0.00814 -0.00655 2.05364 A7 2.01063 0.00009 -0.00196 -0.00120 -0.00315 2.00748 A8 1.94634 0.00127 0.00279 0.00684 0.00962 1.95596 A9 1.97352 0.00015 -0.00134 -0.00167 -0.00301 1.97051 A10 1.79900 -0.00013 0.00121 0.00010 0.00133 1.80034 A11 2.13409 0.00080 0.00122 0.00094 0.00217 2.13626 A12 2.06076 -0.00086 -0.00114 -0.00100 -0.00213 2.05863 A13 2.08789 0.00006 -0.00010 -0.00010 -0.00019 2.08769 A14 2.09415 -0.00002 -0.00007 0.00019 0.00012 2.09427 A15 2.10010 0.00012 0.00092 -0.00102 -0.00010 2.10001 A16 2.08840 -0.00009 -0.00086 0.00092 0.00007 2.08847 A17 2.09759 -0.00003 0.00008 -0.00002 0.00006 2.09765 A18 2.08902 -0.00002 -0.00015 0.00009 -0.00006 2.08896 A19 2.09655 0.00005 0.00007 -0.00007 0.00000 2.09655 A20 2.09547 -0.00005 -0.00001 -0.00023 -0.00024 2.09523 A21 2.09288 0.00005 0.00001 0.00025 0.00026 2.09314 A22 2.09482 -0.00000 -0.00001 -0.00001 -0.00001 2.09481 A23 2.09468 -0.00008 -0.00014 -0.00010 -0.00025 2.09443 A24 2.09767 0.00027 0.00039 0.00067 0.00106 2.09873 A25 2.09083 -0.00018 -0.00024 -0.00056 -0.00081 2.09003 A26 2.09655 0.00012 0.00023 0.00030 0.00052 2.09708 A27 2.09168 0.00003 -0.00000 0.00002 0.00002 2.09170 A28 2.09492 -0.00014 -0.00023 -0.00030 -0.00053 2.09439 A29 2.04668 0.00030 0.00036 -0.00048 -0.00012 2.04656 A30 2.15526 -0.00031 -0.00042 0.00030 -0.00012 2.15514 A31 2.08103 0.00001 0.00002 0.00015 0.00017 2.08121 A32 2.10015 -0.00014 -0.00007 -0.00024 -0.00030 2.09985 A33 2.07809 0.00000 0.00004 -0.00021 -0.00017 2.07792 A34 2.10489 0.00014 0.00004 0.00045 0.00049 2.10539 A35 2.08280 0.00002 0.00005 0.00007 0.00013 2.08293 A36 2.10151 0.00010 0.00005 0.00036 0.00041 2.10192 A37 2.09887 -0.00011 -0.00010 -0.00043 -0.00054 2.09833 A38 2.11941 0.00009 -0.00010 0.00019 0.00009 2.11950 A39 2.08258 0.00004 0.00017 0.00014 0.00031 2.08289 A40 2.08120 -0.00013 -0.00007 -0.00032 -0.00040 2.08080 A41 2.09233 0.00006 0.00007 0.00012 0.00019 2.09252 A42 2.09186 -0.00001 0.00009 -0.00006 0.00003 2.09189 A43 2.09900 -0.00006 -0.00016 -0.00006 -0.00022 2.09878 A44 2.09056 -0.00004 0.00002 -0.00028 -0.00025 2.09031 A45 2.10333 -0.00016 -0.00009 -0.00013 -0.00021 2.10312 A46 2.08928 0.00020 0.00006 0.00041 0.00048 2.08975 D1 2.46639 -0.00057 0.00156 -0.01066 -0.00915 2.45725 D2 0.06045 0.00057 0.00407 0.00428 0.00831 0.06877 D3 -0.61068 -0.00123 -0.00300 -0.02055 -0.02355 -0.63423 D4 -3.01662 -0.00009 -0.00049 -0.00561 -0.00609 -3.02271 D5 -3.08212 -0.00091 -0.00863 -0.00720 -0.01577 -3.09790 D6 0.03710 -0.00101 -0.00995 -0.00913 -0.01902 0.01808 D7 2.07341 0.00046 -0.00657 0.00198 -0.00471 2.06870 D8 -1.09055 0.00036 -0.00789 0.00005 -0.00795 -1.09850 D9 -0.00522 -0.00033 -0.00414 0.00251 -0.00157 -0.00679 D10 3.11400 -0.00043 -0.00545 0.00058 -0.00481 3.10919 D11 0.82759 0.00042 -0.00844 0.00466 -0.00381 0.82378 D12 -2.28164 0.00050 -0.00918 0.01041 0.00120 -2.28044 D13 -1.01701 0.00006 -0.00871 -0.00613 -0.01480 -1.03181 D14 2.15694 0.00014 -0.00945 -0.00038 -0.00979 2.14716 D15 -3.03482 -0.00070 -0.01121 -0.00971 -0.02093 -3.05575 D16 0.13913 -0.00062 -0.01195 -0.00396 -0.01591 0.12322 D17 -3.10248 0.00015 0.00052 0.00349 0.00404 -3.09845 D18 0.07415 0.00013 0.00010 0.00073 0.00087 0.07502 D19 0.00626 0.00006 0.00127 -0.00236 -0.00109 0.00517 D20 -3.10029 0.00003 0.00085 -0.00512 -0.00426 -3.10454 D21 3.09967 -0.00009 -0.00018 -0.00195 -0.00209 3.09758 D22 -0.03362 -0.00010 0.00000 -0.00401 -0.00398 -0.03760 D23 -0.01045 -0.00002 -0.00089 0.00362 0.00273 -0.00772 D24 3.13944 -0.00004 -0.00071 0.00156 0.00084 3.14029 D25 0.00158 -0.00004 -0.00068 -0.00023 -0.00091 0.00067 D26 -3.13343 -0.00005 -0.00082 -0.00042 -0.00125 -3.13467 D27 3.10836 -0.00001 -0.00027 0.00246 0.00223 3.11059 D28 -0.02664 -0.00002 -0.00041 0.00228 0.00189 -0.02475 D29 -0.00530 -0.00001 -0.00031 0.00160 0.00129 -0.00401 D30 -3.13992 -0.00002 -0.00034 0.00022 -0.00012 -3.14004 D31 3.12968 -0.00001 -0.00017 0.00179 0.00163 3.13131 D32 -0.00495 -0.00001 -0.00020 0.00041 0.00022 -0.00473 D33 0.00111 0.00005 0.00070 -0.00034 0.00035 0.00146 D34 -3.13616 0.00001 0.00001 -0.00070 -0.00068 -3.13684 D35 3.13572 0.00005 0.00073 0.00104 0.00177 3.13749 D36 -0.00154 0.00001 0.00004 0.00068 0.00073 -0.00081 D37 0.00678 -0.00003 -0.00009 -0.00228 -0.00236 0.00442 D38 3.14006 -0.00002 -0.00028 -0.00021 -0.00047 3.13959 D39 -3.13912 0.00001 0.00059 -0.00191 -0.00133 -3.14045 D40 -0.00585 0.00002 0.00040 0.00016 0.00057 -0.00528 D41 3.10477 0.00002 0.00095 -0.00134 -0.00039 3.10439 D42 -0.02616 -0.00007 -0.00062 -0.00171 -0.00232 -0.02848 D43 -0.01544 0.00012 0.00222 0.00050 0.00272 -0.01272 D44 3.13681 0.00003 0.00064 0.00013 0.00078 3.13759 D45 -3.10873 -0.00002 -0.00029 0.00081 0.00052 -3.10821 D46 0.03989 -0.00009 -0.00151 -0.00034 -0.00185 0.03804 D47 0.01008 -0.00012 -0.00163 -0.00117 -0.00279 0.00729 D48 -3.12449 -0.00019 -0.00285 -0.00232 -0.00516 -3.12964 D49 0.01115 -0.00006 -0.00136 0.00014 -0.00122 0.00993 D50 -3.13338 -0.00005 -0.00112 0.00049 -0.00063 -3.13400 D51 -3.14127 0.00004 0.00024 0.00050 0.00074 -3.14052 D52 -0.00261 0.00005 0.00048 0.00085 0.00133 -0.00127 D53 -0.00156 -0.00001 -0.00011 -0.00013 -0.00023 -0.00179 D54 3.13806 0.00002 0.00038 0.00018 0.00057 3.13862 D55 -3.14023 -0.00002 -0.00035 -0.00048 -0.00082 -3.14105 D56 -0.00061 0.00001 0.00014 -0.00017 -0.00003 -0.00063 D57 -0.00375 0.00001 0.00069 -0.00055 0.00014 -0.00361 D58 3.13863 0.00002 0.00074 0.00003 0.00078 3.13941 D59 3.13982 -0.00001 0.00020 -0.00086 -0.00066 3.13916 D60 -0.00099 -0.00000 0.00026 -0.00028 -0.00002 -0.00100 D61 -0.00069 0.00005 0.00020 0.00119 0.00139 0.00070 D62 3.13393 0.00012 0.00139 0.00233 0.00373 3.13767 D63 3.14011 0.00004 0.00014 0.00060 0.00075 3.14086 D64 -0.00845 0.00011 0.00134 0.00174 0.00309 -0.00536 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.056600 0.001800 NO RMS Displacement 0.017569 0.001200 NO Predicted change in Energy=-7.447345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025734 0.099756 0.038621 2 6 0 -0.058329 0.175694 1.506232 3 6 0 1.237537 0.075357 2.232621 4 6 0 2.371856 0.813934 1.854567 5 6 0 3.572129 0.643233 2.537037 6 6 0 3.654471 -0.263471 3.600037 7 6 0 2.529654 -0.996631 3.982124 8 6 0 1.323048 -0.827160 3.303302 9 1 0 0.448240 -1.399077 3.599459 10 1 0 2.588708 -1.697549 4.808993 11 1 0 4.593113 -0.392336 4.130775 12 1 0 4.443508 1.220981 2.245050 13 1 0 2.309763 1.540918 1.049711 14 35 0 -0.804034 2.111729 1.506205 15 1 0 -0.852219 -0.394732 1.977903 16 6 0 -0.932544 -0.550923 -0.803656 17 6 0 -0.655413 -0.528714 -2.206831 18 6 0 -1.485360 -1.188753 -3.091865 19 6 0 -2.609245 -1.870900 -2.602139 20 6 0 -2.909234 -1.899555 -1.227008 21 6 0 -2.086503 -1.250653 -0.330399 22 1 0 -2.321840 -1.271293 0.727089 23 1 0 -3.785851 -2.433062 -0.876743 24 1 0 -3.263213 -2.387437 -3.298222 25 1 0 -1.273198 -1.179056 -4.155123 26 1 0 0.219079 0.006385 -2.562996 27 1 0 0.830083 0.570664 -0.439152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469935 0.000000 3 C 2.531814 1.488952 0.000000 4 C 3.091302 2.536629 1.405383 0.000000 5 C 4.413850 3.802812 2.421874 1.391244 0.000000 6 C 5.134153 4.285063 2.797535 2.419208 1.399593 7 C 4.825276 3.768560 2.424765 2.798132 2.421608 8 C 3.651921 2.478584 1.402928 2.427349 2.794206 9 H 3.892392 2.667979 2.159905 3.412091 3.880522 10 H 5.729054 4.628615 3.406839 3.883711 3.407075 11 H 6.190446 5.370922 3.883506 3.401499 2.157501 12 H 5.108776 4.680279 3.404535 2.147069 1.085518 13 H 2.924687 2.771300 2.167213 1.086349 2.147451 14 Br 2.609136 2.074683 2.973635 3.448464 4.729683 15 H 2.165274 1.085413 2.157068 3.445395 4.578740 16 C 1.398255 2.574452 3.784237 4.455114 5.733962 17 C 2.415269 3.826164 4.863835 5.240422 6.461413 18 C 3.686557 5.004061 6.112470 6.584532 7.785815 19 C 4.187079 5.251136 6.477697 7.202912 8.422671 20 C 3.730098 4.461492 5.750218 6.689472 7.914662 21 C 2.491295 3.085639 4.401888 5.377134 6.620356 22 H 2.761497 2.797198 4.092585 5.258342 6.456020 23 H 4.625099 5.136010 6.418312 7.477994 8.675100 24 H 5.272753 6.318520 7.544026 8.279735 9.484572 25 H 4.558401 5.946612 6.977150 7.305807 8.460671 26 H 2.614777 4.082184 4.903055 4.980105 6.136681 27 H 1.087402 2.174809 2.747676 2.774418 4.047443 6 7 8 9 10 6 C 0.000000 7 C 1.395968 0.000000 8 C 2.416884 1.394783 0.000000 9 H 3.401399 2.154224 1.086318 0.000000 10 H 2.157314 1.085581 2.150949 2.476624 0.000000 11 H 1.085974 2.155257 3.401046 4.298349 2.486202 12 H 2.159206 3.405593 3.879697 4.966014 4.304870 13 H 3.401209 3.884141 3.414684 4.313936 4.969676 14 Br 5.468452 5.187057 4.048593 4.275004 6.076982 15 H 4.791535 3.976965 2.583692 2.308537 4.642455 16 C 6.365206 5.923611 4.693730 4.691838 6.724269 17 C 7.236378 6.976157 5.862162 5.973992 7.817435 18 C 8.488555 8.136250 6.994002 6.968275 8.903958 19 C 8.960188 8.397926 7.171231 6.930415 9.053931 20 C 8.310195 7.584974 6.291736 5.900668 8.167097 21 C 7.027207 6.322286 5.000817 4.678754 6.962088 22 H 6.707148 5.848734 4.485458 3.992515 6.399775 23 H 8.950256 8.096761 6.793567 6.247642 8.573423 24 H 9.997577 9.407183 8.188307 7.894918 10.022368 25 H 9.233782 8.983861 7.905215 7.946402 9.774382 26 H 7.060999 7.013087 6.027188 6.324846 7.928730 27 H 4.998800 4.989253 4.025281 4.509552 5.981688 11 12 13 14 15 11 H 0.000000 12 H 2.486189 0.000000 13 H 4.294661 2.466589 0.000000 14 Br 6.502915 5.373641 3.198428 0.000000 15 H 5.855469 5.543160 3.821833 2.550915 0.000000 16 C 7.409902 6.429322 4.280574 3.527278 2.787098 17 C 8.229877 6.991400 4.866283 4.558581 4.191501 18 C 9.473576 8.333124 6.245535 5.700845 5.170482 19 C 9.969567 9.099247 7.012357 5.999885 5.122792 20 C 9.341454 8.709520 6.652686 5.290815 4.094784 21 C 8.078122 7.441973 5.387460 4.040229 2.753964 22 H 7.757205 7.367874 5.428108 3.788878 2.119594 23 H 9.972304 9.529951 7.527300 5.935049 4.572744 24 H 10.995103 10.155889 8.086690 7.026562 6.133617 25 H 10.182762 8.910843 6.879402 6.565061 6.197290 26 H 8.006105 6.514472 4.447179 4.694425 4.682770 27 H 5.997667 4.548043 2.312479 2.971470 3.099078 16 17 18 19 20 16 C 0.000000 17 C 1.430453 0.000000 18 C 2.438920 1.381213 0.000000 19 C 2.790737 2.403164 1.402952 0.000000 20 C 2.430090 2.814066 2.451601 1.407765 0.000000 21 C 1.430110 2.467836 2.826817 2.412213 1.379082 22 H 2.189122 3.454894 3.910360 3.394980 2.135003 23 H 3.418940 3.898117 3.427437 2.162734 1.084330 24 H 3.876553 3.383284 2.154110 1.085825 2.157141 25 H 3.426796 2.144865 1.084263 2.162275 3.430684 26 H 2.175340 1.085320 2.147829 3.394871 3.899206 27 H 2.120772 2.557346 3.936205 4.740119 4.550295 21 22 23 24 25 21 C 0.000000 22 H 1.083555 0.000000 23 H 2.141113 2.462786 0.000000 24 H 3.388937 4.281949 2.477658 0.000000 25 H 3.910896 4.994413 4.316681 2.480852 0.000000 26 H 3.446787 4.348952 4.983353 4.289207 2.483351 27 H 3.440275 3.832433 5.524554 5.803422 4.614515 26 27 26 H 0.000000 27 H 2.280887 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.626000 -0.171180 -0.507487 2 6 0 0.441139 0.142428 0.453540 3 6 0 1.792363 -0.427796 0.196607 4 6 0 2.408362 -0.365869 -1.065064 5 6 0 3.650595 -0.960397 -1.262429 6 6 0 4.289824 -1.621769 -0.207520 7 6 0 3.684086 -1.682709 1.048702 8 6 0 2.440145 -1.085758 1.252860 9 1 0 1.967946 -1.134809 2.229952 10 1 0 4.178995 -2.191043 1.870375 11 1 0 5.260085 -2.083133 -0.365872 12 1 0 4.124841 -0.904013 -2.237243 13 1 0 1.933051 0.170108 -1.881741 14 35 0 0.364506 2.176646 0.053049 15 1 0 0.150048 0.085142 1.497621 16 6 0 -1.967372 -0.454417 -0.232502 17 6 0 -2.807947 -0.784902 -1.341740 18 6 0 -4.132611 -1.118523 -1.137507 19 6 0 -4.648356 -1.118319 0.167208 20 6 0 -3.844474 -0.787360 1.274474 21 6 0 -2.518385 -0.458301 1.087190 22 1 0 -1.902913 -0.200431 1.940881 23 1 0 -4.270225 -0.793476 2.271705 24 1 0 -5.690451 -1.377897 0.327432 25 1 0 -4.769654 -1.376175 -1.976208 26 1 0 -2.387552 -0.777348 -2.342305 27 1 0 -0.320106 -0.230305 -1.549301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7061760 0.2608907 0.2211606 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1186.4944749670 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.76D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000241 -0.000311 -0.000224 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15174003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2242 1989. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2242 1989. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -3112.22036024 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498910 -0.001602769 -0.002003255 2 6 -0.002299233 0.004205995 0.001179474 3 6 0.001284419 -0.000883029 -0.000046909 4 6 -0.000478631 -0.000068406 -0.000053392 5 6 0.000018873 -0.000037754 0.000077803 6 6 -0.000175902 -0.000040951 -0.000077104 7 6 0.000218563 0.000121438 0.000010764 8 6 -0.000231260 0.000158783 -0.000139129 9 1 0.000037628 0.000014298 0.000090915 10 1 -0.000102393 -0.000062174 0.000012928 11 1 0.000007415 -0.000004891 -0.000029870 12 1 0.000049248 0.000055073 -0.000061429 13 1 0.000142632 0.000152714 0.000233083 14 35 0.000845415 -0.001826146 -0.000237869 15 1 0.000368034 -0.000639654 -0.000238414 16 6 -0.000118656 0.000567069 0.000700773 17 6 0.000032660 -0.000112480 -0.000397369 18 6 0.000055491 0.000133443 -0.000149314 19 6 -0.000023760 -0.000015874 0.000033922 20 6 -0.000035064 -0.000015687 -0.000005982 21 6 -0.000184845 -0.000361743 0.000009727 22 1 0.000129169 -0.000057036 0.000092478 23 1 0.000063047 0.000076482 -0.000014948 24 1 0.000014462 -0.000004637 0.000057136 25 1 -0.000059767 -0.000032319 0.000058607 26 1 -0.000029719 0.000012007 0.000042025 27 1 -0.000026735 0.000268245 0.000855348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205995 RMS 0.000711299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798004 RMS 0.000259987 Search for a local minimum. Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.58D-04 DEPred=-7.45D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 1.0824D+00 1.7494D-01 Trust test= 2.12D+00 RLast= 5.83D-02 DXMaxT set to 6.44D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.01658 0.01786 0.01845 0.01969 Eigenvalues --- 0.02000 0.02011 0.02048 0.02059 0.02083 Eigenvalues --- 0.02106 0.02110 0.02116 0.02125 0.02129 Eigenvalues --- 0.02137 0.02140 0.02150 0.02182 0.02211 Eigenvalues --- 0.02226 0.03071 0.03497 0.05367 0.08638 Eigenvalues --- 0.13271 0.14492 0.15905 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16041 0.16083 0.17045 0.19985 0.21991 Eigenvalues --- 0.21998 0.22008 0.22045 0.23240 0.23487 Eigenvalues --- 0.23962 0.25133 0.26100 0.32067 0.32759 Eigenvalues --- 0.34836 0.35032 0.35076 0.35138 0.35202 Eigenvalues --- 0.35208 0.35384 0.35471 0.35559 0.35729 Eigenvalues --- 0.35889 0.36278 0.39270 0.40617 0.41578 Eigenvalues --- 0.41738 0.43706 0.44269 0.45378 0.45487 Eigenvalues --- 0.46137 0.46441 0.46717 0.48492 0.48783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.78428086D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17405 0.51438 -2.00000 1.32179 -0.13788 RFO-DIIS coefs: 0.12765 Iteration 1 RMS(Cart)= 0.07057098 RMS(Int)= 0.00127504 Iteration 2 RMS(Cart)= 0.00346010 RMS(Int)= 0.00020914 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00020913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77777 0.00088 0.00275 0.01160 0.01424 2.79201 R2 4.93055 -0.00022 -0.01267 0.08448 0.07199 5.00254 R3 2.64232 -0.00026 0.00078 -0.00868 -0.00790 2.63442 R4 2.05489 -0.00028 -0.00031 0.00021 -0.00010 2.05479 R5 2.81371 0.00072 0.00068 0.01261 0.01328 2.82699 R6 3.92058 -0.00180 -0.00895 -0.05695 -0.06604 3.85454 R7 2.05113 -0.00003 -0.00012 0.00011 -0.00001 2.05112 R8 2.65579 -0.00024 -0.00062 -0.00169 -0.00231 2.65348 R9 2.65115 -0.00017 -0.00031 -0.00223 -0.00254 2.64860 R10 2.62907 -0.00000 0.00010 0.00043 0.00054 2.62961 R11 2.05290 -0.00008 -0.00013 0.00025 0.00012 2.05303 R12 2.64485 -0.00005 0.00002 0.00011 0.00013 2.64498 R13 2.05133 0.00008 -0.00005 0.00009 0.00003 2.05136 R14 2.63800 -0.00012 -0.00022 -0.00067 -0.00089 2.63711 R15 2.05219 -0.00001 0.00001 0.00011 0.00012 2.05231 R16 2.63576 -0.00001 0.00007 0.00161 0.00168 2.63744 R17 2.05145 0.00005 -0.00003 0.00014 0.00011 2.05157 R18 2.05284 -0.00001 0.00002 -0.00027 -0.00025 2.05260 R19 2.70316 0.00037 -0.00007 0.00439 0.00431 2.70748 R20 2.70252 0.00019 -0.00031 0.00415 0.00383 2.70635 R21 2.61011 0.00000 0.00035 -0.00163 -0.00128 2.60884 R22 2.05096 -0.00003 -0.00008 -0.00019 -0.00026 2.05069 R23 2.65119 0.00007 -0.00018 0.00108 0.00090 2.65209 R24 2.04896 -0.00007 0.00007 -0.00014 -0.00007 2.04889 R25 2.66029 -0.00001 -0.00037 0.00096 0.00059 2.66088 R26 2.05191 -0.00004 -0.00005 -0.00004 -0.00009 2.05182 R27 2.60609 -0.00007 0.00034 -0.00164 -0.00131 2.60478 R28 2.04909 -0.00010 0.00007 -0.00015 -0.00008 2.04901 R29 2.04762 0.00006 -0.00006 -0.00044 -0.00050 2.04713 A1 2.22823 -0.00024 -0.00194 0.00202 -0.00001 2.22821 A2 2.01945 -0.00060 -0.00258 -0.00974 -0.01247 2.00699 A3 2.09927 0.00013 -0.00610 0.03099 0.02475 2.12402 A4 1.71930 -0.00037 -0.00242 -0.01444 -0.01690 1.70241 A5 2.03450 0.00086 0.00480 0.00875 0.01337 2.04788 A6 2.05364 -0.00057 0.00004 -0.03857 -0.03952 2.01412 A7 2.00748 -0.00007 -0.00291 -0.00749 -0.01175 1.99573 A8 1.95596 0.00022 0.00579 0.00946 0.01556 1.97152 A9 1.97051 0.00003 -0.00109 -0.00796 -0.01040 1.96011 A10 1.80034 0.00029 0.00204 0.00945 0.01185 1.81218 A11 2.13626 0.00010 0.00139 -0.00312 -0.00172 2.13454 A12 2.05863 -0.00021 -0.00134 0.00164 0.00032 2.05895 A13 2.08769 0.00011 -0.00010 0.00137 0.00127 2.08897 A14 2.09427 -0.00004 0.00010 -0.00004 0.00006 2.09433 A15 2.10001 0.00023 0.00099 -0.00377 -0.00276 2.09724 A16 2.08847 -0.00019 -0.00107 0.00367 0.00261 2.09107 A17 2.09765 -0.00002 -0.00006 -0.00049 -0.00055 2.09710 A18 2.08896 -0.00003 -0.00015 0.00041 0.00026 2.08922 A19 2.09655 0.00005 0.00021 0.00007 0.00029 2.09684 A20 2.09523 0.00002 0.00001 -0.00012 -0.00011 2.09511 A21 2.09314 -0.00003 0.00006 -0.00005 0.00002 2.09315 A22 2.09481 0.00000 -0.00007 0.00016 0.00009 2.09490 A23 2.09443 -0.00004 -0.00025 0.00026 0.00001 2.09444 A24 2.09873 0.00013 0.00084 0.00109 0.00193 2.10065 A25 2.09003 -0.00010 -0.00059 -0.00135 -0.00194 2.08809 A26 2.09708 -0.00003 0.00029 -0.00101 -0.00072 2.09635 A27 2.09170 0.00010 0.00026 0.00128 0.00154 2.09323 A28 2.09439 -0.00007 -0.00055 -0.00027 -0.00081 2.09358 A29 2.04656 0.00021 0.00013 -0.00053 -0.00039 2.04617 A30 2.15514 -0.00015 -0.00027 0.00079 0.00053 2.15567 A31 2.08121 -0.00006 0.00006 -0.00022 -0.00016 2.08105 A32 2.09985 -0.00002 -0.00006 -0.00019 -0.00025 2.09960 A33 2.07792 -0.00003 0.00005 -0.00141 -0.00135 2.07657 A34 2.10539 0.00005 0.00001 0.00161 0.00162 2.10701 A35 2.08293 -0.00004 0.00010 -0.00075 -0.00064 2.08229 A36 2.10192 0.00007 0.00027 0.00148 0.00174 2.10366 A37 2.09833 -0.00003 -0.00037 -0.00073 -0.00110 2.09723 A38 2.11950 0.00009 -0.00024 0.00200 0.00176 2.12126 A39 2.08289 -0.00001 0.00031 -0.00064 -0.00033 2.08256 A40 2.08080 -0.00008 -0.00007 -0.00136 -0.00143 2.07937 A41 2.09252 0.00004 0.00033 -0.00022 0.00011 2.09263 A42 2.09189 -0.00000 0.00003 -0.00038 -0.00035 2.09154 A43 2.09878 -0.00004 -0.00036 0.00060 0.00024 2.09902 A44 2.09031 -0.00001 -0.00019 -0.00062 -0.00081 2.08950 A45 2.10312 -0.00009 -0.00026 -0.00120 -0.00146 2.10166 A46 2.08975 0.00010 0.00045 0.00182 0.00227 2.09202 D1 2.45725 -0.00026 0.00214 -0.04716 -0.04478 2.41246 D2 0.06877 0.00049 0.00745 0.02355 0.03051 0.09927 D3 -0.63423 -0.00062 -0.00576 -0.07303 -0.07834 -0.71257 D4 -3.02271 0.00013 -0.00045 -0.00232 -0.00305 -3.02576 D5 -3.09790 -0.00052 -0.01233 -0.00789 -0.02031 -3.11821 D6 0.01808 -0.00055 -0.01520 -0.00610 -0.02139 -0.00331 D7 2.06870 0.00020 -0.00865 0.03255 0.02393 2.09263 D8 -1.09850 0.00017 -0.01152 0.03434 0.02284 -1.07566 D9 -0.00679 -0.00019 -0.00452 0.01772 0.01328 0.00649 D10 3.10919 -0.00022 -0.00739 0.01951 0.01220 3.12139 D11 0.82378 0.00047 -0.01584 0.13277 0.11658 0.94036 D12 -2.28044 0.00041 -0.01507 0.13588 0.12047 -2.15997 D13 -1.03181 0.00023 -0.01599 0.07713 0.06116 -0.97065 D14 2.14716 0.00017 -0.01522 0.08024 0.06504 2.21220 D15 -3.05575 -0.00029 -0.02179 0.06406 0.04259 -3.01316 D16 0.12322 -0.00036 -0.02101 0.06717 0.04647 0.16969 D17 -3.09845 0.00003 0.00067 0.00724 0.00792 -3.09052 D18 0.07502 0.00010 -0.00101 0.01211 0.01113 0.08615 D19 0.00517 0.00009 -0.00012 0.00408 0.00395 0.00912 D20 -3.10454 0.00016 -0.00181 0.00895 0.00715 -3.09739 D21 3.09758 -0.00004 0.00018 -0.00773 -0.00753 3.09005 D22 -0.03760 -0.00001 -0.00081 -0.00738 -0.00816 -0.04577 D23 -0.00772 -0.00010 0.00092 -0.00461 -0.00368 -0.01140 D24 3.14029 -0.00007 -0.00006 -0.00425 -0.00432 3.13597 D25 0.00067 -0.00002 -0.00040 -0.00046 -0.00086 -0.00019 D26 -3.13467 -0.00002 -0.00082 0.00063 -0.00019 -3.13486 D27 3.11059 -0.00007 0.00126 -0.00543 -0.00414 3.10645 D28 -0.02475 -0.00007 0.00085 -0.00434 -0.00347 -0.02822 D29 -0.00401 -0.00005 0.00013 -0.00266 -0.00253 -0.00654 D30 -3.14004 -0.00002 -0.00018 -0.00038 -0.00057 -3.14061 D31 3.13131 -0.00005 0.00054 -0.00375 -0.00320 3.12810 D32 -0.00473 -0.00002 0.00023 -0.00148 -0.00124 -0.00597 D33 0.00146 0.00005 0.00067 0.00213 0.00280 0.00426 D34 -3.13684 0.00003 -0.00021 0.00317 0.00296 -3.13388 D35 3.13749 0.00001 0.00099 -0.00015 0.00084 3.13833 D36 -0.00081 -0.00000 0.00010 0.00089 0.00100 0.00018 D37 0.00442 0.00003 -0.00120 0.00151 0.00031 0.00473 D38 3.13959 -0.00000 -0.00021 0.00116 0.00095 3.14054 D39 -3.14045 0.00005 -0.00032 0.00048 0.00016 -3.14029 D40 -0.00528 0.00002 0.00067 0.00013 0.00080 -0.00447 D41 3.10439 0.00006 0.00028 0.00205 0.00234 3.10672 D42 -0.02848 -0.00001 -0.00194 0.00049 -0.00145 -0.02993 D43 -0.01272 0.00008 0.00304 0.00032 0.00336 -0.00936 D44 3.13759 0.00001 0.00081 -0.00124 -0.00043 3.13717 D45 -3.10821 -0.00004 0.00051 -0.00405 -0.00354 -3.11175 D46 0.03804 -0.00007 -0.00057 -0.00365 -0.00421 0.03383 D47 0.00729 -0.00006 -0.00242 -0.00223 -0.00464 0.00264 D48 -3.12964 -0.00009 -0.00349 -0.00183 -0.00532 -3.13496 D49 0.00993 -0.00005 -0.00190 0.00075 -0.00115 0.00878 D50 -3.13400 -0.00004 -0.00122 0.00092 -0.00030 -3.13431 D51 -3.14052 0.00002 0.00036 0.00232 0.00269 -3.13784 D52 -0.00127 0.00003 0.00104 0.00249 0.00353 0.00226 D53 -0.00179 0.00000 0.00013 0.00003 0.00016 -0.00163 D54 3.13862 0.00002 0.00104 -0.00031 0.00074 3.13936 D55 -3.14105 -0.00001 -0.00055 -0.00014 -0.00068 3.14145 D56 -0.00063 0.00001 0.00036 -0.00048 -0.00011 -0.00074 D57 -0.00361 0.00002 0.00048 -0.00196 -0.00148 -0.00508 D58 3.13941 0.00001 0.00070 -0.00160 -0.00090 3.13851 D59 3.13916 0.00000 -0.00043 -0.00162 -0.00205 3.13711 D60 -0.00100 -0.00000 -0.00022 -0.00126 -0.00147 -0.00248 D61 0.00070 0.00001 0.00069 0.00301 0.00370 0.00440 D62 3.13767 0.00004 0.00175 0.00260 0.00436 -3.14116 D63 3.14086 0.00002 0.00047 0.00265 0.00312 -3.13921 D64 -0.00536 0.00004 0.00153 0.00224 0.00378 -0.00158 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.267957 0.001800 NO RMS Displacement 0.072124 0.001200 NO Predicted change in Energy=-2.346488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026787 0.133346 0.042499 2 6 0 -0.090486 0.275925 1.511691 3 6 0 1.213969 0.124556 2.228240 4 6 0 2.347159 0.882460 1.891890 5 6 0 3.553219 0.659869 2.549328 6 6 0 3.640327 -0.318464 3.546488 7 6 0 2.514638 -1.068485 3.889572 8 6 0 1.302216 -0.846830 3.234745 9 1 0 0.426778 -1.431745 3.501743 10 1 0 2.574604 -1.823682 4.667197 11 1 0 4.583225 -0.488489 4.057874 12 1 0 4.424693 1.252841 2.289896 13 1 0 2.277337 1.665385 1.141924 14 35 0 -0.785892 2.193430 1.521570 15 1 0 -0.887237 -0.291454 1.982199 16 6 0 -0.920795 -0.541463 -0.787453 17 6 0 -0.625519 -0.563199 -2.189263 18 6 0 -1.445843 -1.248062 -3.063284 19 6 0 -2.576957 -1.913213 -2.565523 20 6 0 -2.894685 -1.900460 -1.193818 21 6 0 -2.081908 -1.228136 -0.306501 22 1 0 -2.326660 -1.219028 0.748741 23 1 0 -3.777181 -2.421447 -0.839625 24 1 0 -3.223458 -2.450179 -3.252994 25 1 0 -1.222217 -1.272618 -4.123912 26 1 0 0.253055 -0.038020 -2.549694 27 1 0 0.832877 0.604513 -0.427937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477468 0.000000 3 C 2.513368 1.495981 0.000000 4 C 3.101135 2.540580 1.404161 0.000000 5 C 4.402029 3.807977 2.421105 1.391529 0.000000 6 C 5.092131 4.290998 2.796652 2.419132 1.399661 7 C 4.764789 3.774709 2.423863 2.797314 2.421179 8 C 3.594082 2.483769 1.401581 2.426027 2.794093 9 H 3.823821 2.672827 2.159526 3.411016 3.880280 10 H 5.655530 4.633386 3.405212 3.882945 3.407503 11 H 6.145089 5.376890 3.882688 3.401614 2.157626 12 H 5.110747 4.684742 3.403759 2.147496 1.085535 13 H 2.977393 2.770183 2.164484 1.086415 2.149354 14 Br 2.647232 2.039733 2.962949 3.416400 4.715504 15 H 2.164086 1.085407 2.156077 3.442026 4.576494 16 C 1.394072 2.577518 3.754358 4.459367 5.709125 17 C 2.413383 3.832421 4.834363 5.251910 6.435216 18 C 3.683463 5.008985 6.079385 6.593917 7.754499 19 C 4.182529 5.253431 6.442343 7.206333 8.388177 20 C 3.726887 4.463178 5.717710 6.689033 7.883013 21 C 2.489770 3.087682 4.372356 5.376260 6.593556 22 H 2.759911 2.795970 4.065734 5.250488 6.430035 23 H 4.622831 5.137725 6.387919 7.475594 8.643742 24 H 5.268166 6.320552 7.507592 8.282999 9.447893 25 H 4.556838 5.953052 6.945282 7.319473 8.430388 26 H 2.612880 4.087962 4.876314 4.996021 6.113768 27 H 1.087350 2.173183 2.725961 2.784223 4.033290 6 7 8 9 10 6 C 0.000000 7 C 1.395498 0.000000 8 C 2.417255 1.395672 0.000000 9 H 3.401219 2.154421 1.086188 0.000000 10 H 2.158109 1.085642 2.150612 2.474884 0.000000 11 H 1.086038 2.154941 3.401613 4.298262 2.487683 12 H 2.159456 3.405264 3.879590 4.965772 4.305737 13 H 3.402253 3.883288 3.412036 4.311094 4.968853 14 Br 5.477347 5.209705 4.066736 4.305061 6.109426 15 H 4.790258 3.976758 2.582831 2.309960 4.641258 16 C 6.295761 5.827051 4.605768 4.583204 6.604173 17 C 7.152355 6.860623 5.763373 5.852287 7.670766 18 C 8.391804 8.003742 6.883167 6.829352 8.732450 19 C 8.863099 8.264754 7.058913 6.787191 8.880250 20 C 8.226761 7.469526 6.191630 5.770625 8.016889 21 C 6.958233 6.225814 4.913055 4.564832 6.839258 22 H 6.651567 5.772838 4.414463 3.899448 6.304149 23 H 8.870172 7.986414 6.699267 6.123746 8.427787 24 H 9.893872 9.265586 8.071134 7.745186 9.835621 25 H 9.131801 8.844303 7.791270 7.803534 9.591826 26 H 6.979663 6.902229 5.934193 6.212290 7.788561 27 H 4.952748 4.926269 3.967608 4.444508 5.906787 11 12 13 14 15 11 H 0.000000 12 H 2.486586 0.000000 13 H 4.296400 2.469650 0.000000 14 Br 6.515592 5.350255 3.131507 0.000000 15 H 5.854332 5.540408 3.814422 2.529249 0.000000 16 C 7.333091 6.423694 4.338286 3.581819 2.781116 17 C 8.134084 6.990387 4.948734 4.625473 4.188489 18 C 9.361491 8.329121 6.327245 5.770640 5.165661 19 C 9.857354 9.089669 7.079244 6.064384 5.115372 20 C 9.246246 8.697865 6.702294 5.346052 4.087277 21 C 8.001177 7.431849 5.428942 4.090063 2.746409 22 H 7.696139 7.352963 5.447130 3.823101 2.110391 23 H 9.880192 9.516566 7.568746 5.984992 4.566326 24 H 10.873882 10.145451 8.155483 7.092340 6.125787 25 H 10.062785 8.910806 6.971927 6.638926 6.193504 26 H 7.912853 6.518475 4.541734 4.757517 4.680016 27 H 5.948299 4.550613 2.382515 2.990927 3.093591 16 17 18 19 20 16 C 0.000000 17 C 1.432736 0.000000 18 C 2.440157 1.380537 0.000000 19 C 2.790359 2.402544 1.403428 0.000000 20 C 2.430689 2.815722 2.453501 1.408079 0.000000 21 C 1.432138 2.471437 2.829281 2.411967 1.378389 22 H 2.189850 3.457725 3.912572 3.395421 2.135542 23 H 3.419942 3.899689 3.428794 2.162767 1.084287 24 H 3.876125 3.382528 2.154295 1.085777 2.156499 25 H 3.428907 2.145272 1.084225 2.162004 3.431732 26 H 2.176435 1.085180 2.148077 3.394933 3.900685 27 H 2.125530 2.567634 3.945841 4.747124 4.555895 21 22 23 24 25 21 C 0.000000 22 H 1.083292 0.000000 23 H 2.140598 2.464291 0.000000 24 H 3.387970 4.281806 2.476244 0.000000 25 H 3.913269 4.996540 4.316734 2.479942 0.000000 26 H 3.449687 4.350791 4.984763 4.289438 2.485724 27 H 3.445188 3.833086 5.529788 5.810847 4.626799 26 27 26 H 0.000000 27 H 2.291484 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.625610 -0.141136 -0.516093 2 6 0 0.435437 0.214030 0.448763 3 6 0 1.767960 -0.418302 0.198765 4 6 0 2.426317 -0.317330 -1.037374 5 6 0 3.636121 -0.975252 -1.237037 6 6 0 4.199725 -1.738306 -0.207887 7 6 0 3.552895 -1.834867 1.024875 8 6 0 2.340665 -1.174498 1.230563 9 1 0 1.837401 -1.251000 2.190082 10 1 0 3.988996 -2.419476 1.829031 11 1 0 5.144551 -2.249514 -0.367415 12 1 0 4.144137 -0.888823 -2.192462 13 1 0 2.010200 0.299929 -1.828660 14 35 0 0.422162 2.218229 0.069917 15 1 0 0.135301 0.144712 1.489543 16 6 0 -1.960187 -0.437992 -0.243661 17 6 0 -2.795158 -0.783828 -1.355395 18 6 0 -4.116394 -1.129275 -1.153202 19 6 0 -4.635032 -1.127662 0.150878 20 6 0 -3.838541 -0.783552 1.259875 21 6 0 -2.515313 -0.443848 1.076498 22 1 0 -1.902948 -0.179593 1.930137 23 1 0 -4.268526 -0.788749 2.255247 24 1 0 -5.674699 -1.397286 0.309960 25 1 0 -4.749821 -1.398162 -1.991064 26 1 0 -2.371316 -0.774004 -2.354334 27 1 0 -0.306254 -0.185132 -1.554556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6804880 0.2657497 0.2213739 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1186.4305993254 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.76D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999960 -0.005610 0.002292 0.006612 Ang= -1.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15214512. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2251 975. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 777 724. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -3112.22055063 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000889136 0.001377195 0.001717036 2 6 -0.000287609 -0.000664648 -0.001113525 3 6 -0.000057243 0.000000461 0.000378404 4 6 -0.000263572 0.000325986 -0.000207375 5 6 0.000007266 -0.000210471 0.000264236 6 6 0.000228396 0.000247443 -0.000109072 7 6 -0.000616451 0.000015821 -0.000164357 8 6 0.000499932 -0.000390053 0.000258559 9 1 -0.000055862 -0.000154243 0.000006596 10 1 0.000093462 0.000007798 0.000056714 11 1 0.000006841 0.000003645 -0.000045536 12 1 0.000071216 0.000070877 -0.000048398 13 1 0.000202724 -0.000069362 0.000041468 14 35 0.000482960 0.000751237 -0.000183288 15 1 0.000161026 -0.000292291 0.000193843 16 6 0.000470694 -0.000629687 -0.000543644 17 6 -0.000290892 -0.000089708 0.000008681 18 6 -0.000001090 0.000061463 -0.000173947 19 6 -0.000059311 -0.000014268 0.000074629 20 6 -0.000179599 -0.000067805 0.000114660 21 6 0.000376179 0.000096693 -0.000319628 22 1 -0.000113513 -0.000051012 0.000103521 23 1 0.000097447 -0.000000192 -0.000022346 24 1 0.000013720 0.000009495 -0.000024959 25 1 -0.000005480 0.000070765 0.000070545 26 1 0.000078615 -0.000094642 -0.000002773 27 1 0.000029282 -0.000310497 -0.000330045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717036 RMS 0.000378156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861133 RMS 0.000203588 Search for a local minimum. Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.90D-04 DEPred=-2.35D-04 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.0824D+00 7.6840D-01 Trust test= 8.11D-01 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.01661 0.01805 0.01901 0.01970 Eigenvalues --- 0.01985 0.02010 0.02049 0.02059 0.02080 Eigenvalues --- 0.02107 0.02110 0.02117 0.02125 0.02129 Eigenvalues --- 0.02138 0.02140 0.02156 0.02192 0.02220 Eigenvalues --- 0.02227 0.03094 0.03422 0.05201 0.09106 Eigenvalues --- 0.12930 0.14126 0.15894 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16037 0.16076 0.17114 0.19929 0.21993 Eigenvalues --- 0.22002 0.22010 0.22045 0.23334 0.23541 Eigenvalues --- 0.24112 0.25171 0.26306 0.32274 0.32668 Eigenvalues --- 0.34842 0.35038 0.35078 0.35136 0.35203 Eigenvalues --- 0.35208 0.35369 0.35471 0.35554 0.35732 Eigenvalues --- 0.35891 0.36305 0.39264 0.40622 0.41621 Eigenvalues --- 0.41751 0.43717 0.44278 0.45380 0.45493 Eigenvalues --- 0.46140 0.46536 0.46725 0.48721 0.49018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.81925960D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56892 0.33343 0.42654 -2.00000 2.15044 RFO-DIIS coefs: -0.50968 0.03035 Iteration 1 RMS(Cart)= 0.01014964 RMS(Int)= 0.00017525 Iteration 2 RMS(Cart)= 0.00005926 RMS(Int)= 0.00017258 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79201 -0.00066 -0.00934 0.00651 -0.00277 2.78924 R2 5.00254 0.00003 -0.04791 0.03252 -0.01539 4.98716 R3 2.63442 0.00053 0.00615 -0.00407 0.00208 2.63650 R4 2.05479 0.00003 -0.00025 0.00036 0.00011 2.05490 R5 2.82699 0.00032 -0.00803 0.00735 -0.00068 2.82632 R6 3.85454 0.00046 0.03515 -0.02211 0.01300 3.86754 R7 2.05112 0.00012 0.00008 0.00038 0.00045 2.05158 R8 2.65348 0.00017 0.00087 -0.00022 0.00064 2.65412 R9 2.64860 0.00042 0.00173 -0.00093 0.00080 2.64941 R10 2.62961 0.00006 -0.00039 0.00046 0.00007 2.62967 R11 2.05303 -0.00009 -0.00041 0.00001 -0.00040 2.05263 R12 2.64498 -0.00023 -0.00026 -0.00025 -0.00052 2.64446 R13 2.05136 0.00011 0.00027 -0.00003 0.00025 2.05161 R14 2.63711 0.00026 0.00061 -0.00003 0.00058 2.63769 R15 2.05231 -0.00002 -0.00014 0.00008 -0.00005 2.05226 R16 2.63744 -0.00029 -0.00152 0.00076 -0.00076 2.63668 R17 2.05157 0.00004 0.00008 -0.00001 0.00006 2.05163 R18 2.05260 0.00013 0.00004 0.00026 0.00030 2.05290 R19 2.70748 0.00002 -0.00222 0.00175 -0.00046 2.70702 R20 2.70635 -0.00015 -0.00207 0.00111 -0.00097 2.70538 R21 2.60884 -0.00000 0.00093 -0.00073 0.00021 2.60904 R22 2.05069 0.00002 0.00017 -0.00008 0.00009 2.05079 R23 2.65209 0.00003 -0.00058 0.00051 -0.00007 2.65203 R24 2.04889 -0.00007 -0.00013 -0.00002 -0.00016 2.04873 R25 2.66088 -0.00002 -0.00048 0.00031 -0.00016 2.66072 R26 2.05182 0.00000 -0.00002 0.00004 0.00001 2.05183 R27 2.60478 0.00003 0.00090 -0.00065 0.00025 2.60503 R28 2.04901 -0.00009 -0.00024 0.00005 -0.00019 2.04882 R29 2.04713 0.00013 0.00042 -0.00003 0.00039 2.04751 A1 2.22821 0.00002 0.00047 -0.00033 0.00004 2.22825 A2 2.00699 0.00047 0.00614 -0.00345 0.00280 2.00979 A3 2.12402 0.00074 -0.01485 0.01763 0.00286 2.12688 A4 1.70241 -0.00025 0.00871 -0.00818 0.00066 1.70306 A5 2.04788 -0.00049 -0.00714 0.00385 -0.00310 2.04478 A6 2.01412 0.00038 0.02207 -0.01754 0.00538 2.01950 A7 1.99573 0.00003 0.00604 -0.00368 0.00345 1.99918 A8 1.97152 -0.00086 -0.00797 0.00454 -0.00360 1.96792 A9 1.96011 -0.00032 0.00490 -0.00496 0.00105 1.96116 A10 1.81218 0.00077 -0.00411 0.00703 0.00261 1.81479 A11 2.13454 -0.00039 0.00024 -0.00113 -0.00087 2.13367 A12 2.05895 0.00043 0.00018 0.00090 0.00110 2.06005 A13 2.08897 -0.00004 -0.00031 0.00010 -0.00020 2.08876 A14 2.09433 -0.00003 -0.00045 0.00047 0.00002 2.09436 A15 2.09724 0.00021 0.00205 -0.00067 0.00138 2.09862 A16 2.09107 -0.00017 -0.00153 0.00022 -0.00131 2.08976 A17 2.09710 0.00005 0.00047 -0.00040 0.00007 2.09717 A18 2.08922 -0.00006 -0.00053 0.00034 -0.00020 2.08903 A19 2.09684 0.00001 0.00006 0.00007 0.00013 2.09697 A20 2.09511 0.00002 0.00019 -0.00022 -0.00003 2.09508 A21 2.09315 -0.00005 -0.00018 0.00002 -0.00015 2.09300 A22 2.09490 0.00003 -0.00000 0.00019 0.00019 2.09509 A23 2.09444 0.00009 -0.00016 0.00050 0.00033 2.09477 A24 2.10065 -0.00015 -0.00088 0.00002 -0.00086 2.09979 A25 2.08809 0.00006 0.00104 -0.00051 0.00053 2.08862 A26 2.09635 -0.00008 0.00030 -0.00045 -0.00015 2.09620 A27 2.09323 0.00010 -0.00040 0.00058 0.00018 2.09342 A28 2.09358 -0.00001 0.00011 -0.00013 -0.00002 2.09356 A29 2.04617 0.00029 0.00013 0.00094 0.00107 2.04724 A30 2.15567 -0.00011 0.00051 -0.00093 -0.00042 2.15525 A31 2.08105 -0.00018 -0.00064 0.00000 -0.00064 2.08041 A32 2.09960 0.00013 0.00067 -0.00017 0.00050 2.10010 A33 2.07657 -0.00005 0.00043 -0.00036 0.00007 2.07664 A34 2.10701 -0.00008 -0.00110 0.00053 -0.00057 2.10644 A35 2.08229 -0.00003 0.00025 -0.00026 -0.00001 2.08228 A36 2.10366 -0.00003 -0.00091 0.00050 -0.00041 2.10325 A37 2.09723 0.00006 0.00066 -0.00024 0.00042 2.09765 A38 2.12126 -0.00005 -0.00113 0.00070 -0.00042 2.12084 A39 2.08256 -0.00001 0.00016 -0.00016 0.00001 2.08257 A40 2.07937 0.00006 0.00097 -0.00055 0.00042 2.07978 A41 2.09263 -0.00004 0.00004 -0.00012 -0.00008 2.09255 A42 2.09154 0.00002 0.00011 0.00000 0.00011 2.09164 A43 2.09902 0.00002 -0.00015 0.00012 -0.00002 2.09900 A44 2.08950 0.00017 0.00082 -0.00015 0.00067 2.09017 A45 2.10166 0.00002 0.00145 -0.00111 0.00033 2.10199 A46 2.09202 -0.00019 -0.00227 0.00126 -0.00101 2.09101 D1 2.41246 -0.00030 0.02639 -0.02675 -0.00057 2.41190 D2 0.09927 -0.00024 -0.01510 0.00313 -0.01160 0.08767 D3 -0.71257 0.00011 0.04526 -0.03167 0.01329 -0.69928 D4 -3.02576 0.00017 0.00377 -0.00179 0.00226 -3.02350 D5 -3.11821 0.00023 0.00685 -0.00086 0.00619 -3.11202 D6 -0.00331 0.00026 0.00672 -0.00009 0.00682 0.00351 D7 2.09263 -0.00034 -0.01934 0.01227 -0.00729 2.08534 D8 -1.07566 -0.00032 -0.01947 0.01304 -0.00666 -1.08231 D9 0.00649 -0.00018 -0.01201 0.00411 -0.00787 -0.00138 D10 3.12139 -0.00015 -0.01214 0.00487 -0.00724 3.11415 D11 0.94036 0.00002 -0.07540 0.05841 -0.01673 0.92364 D12 -2.15997 0.00001 -0.07990 0.06219 -0.01745 -2.17742 D13 -0.97065 0.00031 -0.04182 0.03857 -0.00326 -0.97391 D14 2.21220 0.00029 -0.04632 0.04235 -0.00398 2.20822 D15 -3.01316 0.00012 -0.03452 0.02989 -0.00488 -3.01804 D16 0.16969 0.00011 -0.03902 0.03367 -0.00560 0.16409 D17 -3.09052 -0.00008 -0.00891 0.00474 -0.00419 -3.09471 D18 0.08615 -0.00006 -0.01152 0.00425 -0.00726 0.07889 D19 0.00912 -0.00005 -0.00433 0.00091 -0.00342 0.00570 D20 -3.09739 -0.00004 -0.00693 0.00043 -0.00650 -3.10389 D21 3.09005 0.00007 0.00925 -0.00464 0.00460 3.09465 D22 -0.04577 0.00006 0.00770 -0.00436 0.00334 -0.04243 D23 -0.01140 0.00006 0.00485 -0.00094 0.00391 -0.00748 D24 3.13597 0.00006 0.00331 -0.00066 0.00265 3.13862 D25 -0.00019 0.00001 0.00099 -0.00041 0.00057 0.00038 D26 -3.13486 0.00001 0.00027 -0.00040 -0.00014 -3.13500 D27 3.10645 0.00000 0.00364 0.00005 0.00369 3.11014 D28 -0.02822 0.00000 0.00292 0.00006 0.00298 -0.02524 D29 -0.00654 0.00002 0.00187 -0.00007 0.00180 -0.00473 D30 -3.14061 -0.00001 0.00007 0.00006 0.00013 -3.14048 D31 3.12810 0.00002 0.00259 -0.00007 0.00252 3.13062 D32 -0.00597 -0.00001 0.00079 0.00006 0.00084 -0.00513 D33 0.00426 -0.00001 -0.00135 0.00004 -0.00131 0.00295 D34 -3.13388 -0.00002 -0.00174 0.00037 -0.00137 -3.13526 D35 3.13833 0.00002 0.00045 -0.00009 0.00036 3.13869 D36 0.00018 0.00001 0.00006 0.00024 0.00030 0.00048 D37 0.00473 -0.00003 -0.00202 0.00047 -0.00155 0.00317 D38 3.14054 -0.00002 -0.00047 0.00019 -0.00029 3.14026 D39 -3.14029 -0.00002 -0.00164 0.00014 -0.00150 3.14140 D40 -0.00447 -0.00002 -0.00009 -0.00014 -0.00023 -0.00470 D41 3.10672 0.00009 -0.00015 0.00200 0.00186 3.10858 D42 -0.02993 0.00007 0.00110 0.00142 0.00252 -0.02741 D43 -0.00936 0.00006 -0.00004 0.00129 0.00125 -0.00811 D44 3.13717 0.00005 0.00121 0.00070 0.00191 3.13908 D45 -3.11175 -0.00004 0.00233 -0.00239 -0.00007 -3.11182 D46 0.03383 -0.00005 0.00185 -0.00109 0.00076 0.03459 D47 0.00264 -0.00001 0.00220 -0.00160 0.00060 0.00324 D48 -3.13496 -0.00001 0.00172 -0.00030 0.00143 -3.13353 D49 0.00878 -0.00006 -0.00124 -0.00078 -0.00202 0.00677 D50 -3.13431 -0.00005 -0.00081 -0.00039 -0.00119 -3.13550 D51 -3.13784 -0.00005 -0.00251 -0.00018 -0.00269 -3.14052 D52 0.00226 -0.00003 -0.00207 0.00021 -0.00187 0.00039 D53 -0.00163 0.00002 0.00043 0.00057 0.00100 -0.00063 D54 3.13936 0.00003 0.00065 0.00053 0.00118 3.14054 D55 3.14145 0.00000 -0.00000 0.00018 0.00018 -3.14155 D56 -0.00074 0.00001 0.00022 0.00014 0.00037 -0.00038 D57 -0.00508 0.00003 0.00175 -0.00089 0.00086 -0.00423 D58 3.13851 0.00003 0.00105 -0.00035 0.00070 3.13922 D59 3.13711 0.00002 0.00152 -0.00085 0.00067 3.13778 D60 -0.00248 0.00002 0.00083 -0.00031 0.00052 -0.00196 D61 0.00440 -0.00004 -0.00302 0.00140 -0.00162 0.00278 D62 -3.14116 -0.00003 -0.00255 0.00010 -0.00244 3.13958 D63 -3.13921 -0.00003 -0.00232 0.00085 -0.00147 -3.14068 D64 -0.00158 -0.00003 -0.00185 -0.00045 -0.00229 -0.00387 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.040215 0.001800 NO RMS Displacement 0.010130 0.001200 NO Predicted change in Energy=-8.914014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029721 0.134243 0.043008 2 6 0 -0.088278 0.264572 1.512077 3 6 0 1.215952 0.116777 2.229036 4 6 0 2.349686 0.871324 1.885622 5 6 0 3.555022 0.656290 2.546965 6 6 0 3.641370 -0.311184 3.554350 7 6 0 2.515909 -1.059776 3.902514 8 6 0 1.304512 -0.846492 3.243870 9 1 0 0.429594 -1.430625 3.514898 10 1 0 2.576480 -1.807382 4.687440 11 1 0 4.583726 -0.475066 4.068670 12 1 0 4.426713 1.246629 2.281770 13 1 0 2.282780 1.644104 1.125246 14 35 0 -0.780457 2.190576 1.517010 15 1 0 -0.885430 -0.301816 1.983653 16 6 0 -0.923253 -0.540491 -0.789366 17 6 0 -0.630724 -0.556512 -2.191579 18 6 0 -1.451648 -1.238792 -3.067227 19 6 0 -2.579837 -1.909333 -2.570163 20 6 0 -2.894263 -1.903315 -1.197741 21 6 0 -2.081603 -1.231607 -0.309643 22 1 0 -2.325935 -1.226338 0.745933 23 1 0 -3.774003 -2.428704 -0.843499 24 1 0 -3.226163 -2.445161 -3.258695 25 1 0 -1.229887 -1.257547 -4.128280 26 1 0 0.246936 -0.029491 -2.551696 27 1 0 0.830993 0.602468 -0.428579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476002 0.000000 3 C 2.516094 1.495623 0.000000 4 C 3.098402 2.539951 1.404502 0.000000 5 C 4.403717 3.807633 2.421446 1.391564 0.000000 6 C 5.099494 4.290996 2.796830 2.418972 1.399388 7 C 4.775112 3.774900 2.423776 2.797253 2.421188 8 C 3.603823 2.484640 1.402005 2.426544 2.794428 9 H 3.835858 2.674542 2.160152 3.411783 3.880775 10 H 5.668593 4.634313 3.405462 3.882921 3.407177 11 H 6.153138 5.376881 3.882838 3.401381 2.157262 12 H 5.109722 4.684229 3.404164 2.147517 1.085667 13 H 2.966240 2.770318 2.165456 1.086204 2.148410 14 Br 2.639089 2.046613 2.965345 3.416738 4.712878 15 H 2.165292 1.085647 2.156673 3.442650 4.577434 16 C 1.395175 2.577199 3.757520 4.456559 5.711247 17 C 2.414896 3.832166 4.837910 5.248345 6.437791 18 C 3.685195 5.008884 6.083097 6.590406 7.757399 19 C 4.184251 5.253420 6.445576 7.203212 8.390704 20 C 3.727829 4.462780 5.719917 6.686162 7.884649 21 C 2.490007 3.087161 4.374575 5.373810 6.595143 22 H 2.760052 2.795872 4.067987 5.249810 6.432236 23 H 4.623229 5.136833 6.389022 7.472474 8.644481 24 H 5.269897 6.320542 7.510733 8.279684 9.450353 25 H 4.558192 5.952625 6.948839 7.315220 8.433091 26 H 2.614543 4.088166 4.880143 4.992276 6.116378 27 H 1.087407 2.173793 2.728920 2.781050 4.034488 6 7 8 9 10 6 C 0.000000 7 C 1.395805 0.000000 8 C 2.417407 1.395272 0.000000 9 H 3.401502 2.154179 1.086347 0.000000 10 H 2.157890 1.085676 2.150606 2.475060 0.000000 11 H 1.086010 2.155310 3.401690 4.298439 2.487364 12 H 2.159399 3.405508 3.880068 4.966413 4.305530 13 H 3.401392 3.883109 3.413011 4.312621 4.968726 14 Br 5.473766 5.207825 4.068528 4.309162 6.107726 15 H 4.791565 3.978144 2.584698 2.312619 4.643491 16 C 6.305255 5.840482 4.617745 4.598828 6.621824 17 C 7.164264 6.876957 5.776966 5.869602 7.692316 18 C 8.405033 8.021898 6.897845 6.848375 8.756939 19 C 8.875086 8.281540 7.072537 6.805424 8.903415 20 C 8.236004 7.482922 6.202782 5.786227 8.035770 21 C 6.966351 6.237700 4.923571 4.579610 6.855662 22 H 6.658336 5.782317 4.423135 3.911756 6.317180 23 H 8.877654 7.997599 6.708301 6.136938 8.444286 24 H 9.906284 9.282973 8.084932 7.763723 9.859944 25 H 9.145904 8.863619 7.806455 7.823170 9.618090 26 H 6.991805 6.918566 5.947651 6.228973 7.809786 27 H 4.959506 4.935621 3.976253 4.454839 5.918424 11 12 13 14 15 11 H 0.000000 12 H 2.486342 0.000000 13 H 4.295227 2.468195 0.000000 14 Br 6.510843 5.347010 3.136165 0.000000 15 H 5.855679 5.541247 3.815891 2.537872 0.000000 16 C 7.343815 6.422446 4.326297 3.577497 2.783529 17 C 8.147873 6.988550 4.932802 4.617633 4.190740 18 C 9.377102 8.327318 6.311408 5.764224 5.168164 19 C 9.871568 9.088074 7.065975 6.062343 5.117847 20 C 9.257176 8.696312 6.691953 5.347709 4.089191 21 C 8.010530 7.430697 5.420006 4.091574 2.748554 22 H 7.703792 7.353408 5.442754 3.828624 2.112285 23 H 9.889274 9.514575 7.559653 5.989246 4.567308 24 H 10.888798 10.143598 8.141835 7.090761 6.128228 25 H 10.079700 8.908241 6.953987 6.630296 6.195788 26 H 7.926887 6.516242 4.523880 4.747484 4.682500 27 H 5.955613 4.548641 2.367924 2.983986 3.095593 16 17 18 19 20 16 C 0.000000 17 C 1.432491 0.000000 18 C 2.440384 1.380646 0.000000 19 C 2.790920 2.402602 1.403392 0.000000 20 C 2.430832 2.815174 2.453102 1.407992 0.000000 21 C 1.431626 2.470322 2.828633 2.411949 1.378523 22 H 2.189759 3.457077 3.912125 3.395208 2.135220 23 H 3.419804 3.899055 3.428439 2.162672 1.084188 24 H 3.876693 3.382608 2.154272 1.085784 2.156684 25 H 3.428781 2.145054 1.084141 2.162156 3.431505 26 H 2.176298 1.085229 2.147875 3.394819 3.900198 27 H 2.124594 2.566713 3.945016 4.746502 4.555007 21 22 23 24 25 21 C 0.000000 22 H 1.083497 0.000000 23 H 2.140622 2.463510 0.000000 24 H 3.388162 4.281704 2.476605 0.000000 25 H 3.912554 4.996023 4.316703 2.480267 0.000000 26 H 3.448765 4.350456 4.984187 4.289257 2.484903 27 H 3.444008 3.832779 5.528666 5.810173 4.625437 26 27 26 H 0.000000 27 H 2.290878 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.627034 -0.136484 -0.513178 2 6 0 0.434936 0.203469 0.453896 3 6 0 1.768915 -0.423182 0.199536 4 6 0 2.420565 -0.321406 -1.040472 5 6 0 3.635009 -0.969753 -1.243501 6 6 0 4.209733 -1.724377 -0.214656 7 6 0 3.568227 -1.824035 1.020984 8 6 0 2.351437 -1.174105 1.230264 9 1 0 1.852521 -1.253454 2.192000 10 1 0 4.013079 -2.403488 1.824124 11 1 0 5.158163 -2.227908 -0.376997 12 1 0 4.137469 -0.882685 -2.201950 13 1 0 1.995114 0.286406 -1.833816 14 35 0 0.419431 2.214272 0.073036 15 1 0 0.136499 0.131461 1.495232 16 6 0 -1.962481 -0.436268 -0.242582 17 6 0 -2.798797 -0.773044 -1.355770 18 6 0 -4.120467 -1.118360 -1.155448 19 6 0 -4.637816 -1.127952 0.149070 20 6 0 -3.839619 -0.794043 1.259847 21 6 0 -2.516579 -0.452588 1.077366 22 1 0 -1.904131 -0.194067 1.932960 23 1 0 -4.267915 -0.808245 2.255752 24 1 0 -5.677448 -1.398525 0.306813 25 1 0 -4.754521 -1.379219 -1.995263 26 1 0 -2.375767 -0.757254 -2.355029 27 1 0 -0.309323 -0.179800 -1.552235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6828354 0.2651333 0.2212777 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1186.2617547768 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.76D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001251 -0.000367 -0.000464 Ang= -0.16 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15241548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1352 228. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1495 169. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -3112.22056495 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466076 -0.000091810 0.000794550 2 6 -0.000139971 0.000391785 -0.000665883 3 6 0.000084339 -0.000000011 0.000051195 4 6 -0.000205297 -0.000010368 -0.000077124 5 6 0.000027150 -0.000090430 0.000076708 6 6 0.000068068 0.000030200 -0.000032999 7 6 -0.000134956 -0.000006136 -0.000056330 8 6 0.000049096 -0.000037209 0.000128358 9 1 0.000006697 -0.000040602 -0.000004844 10 1 0.000027456 -0.000009561 0.000009512 11 1 -0.000009878 -0.000008888 0.000006269 12 1 -0.000003522 0.000021689 -0.000016172 13 1 0.000033676 0.000155947 0.000108652 14 35 0.000447858 -0.000135326 -0.000013857 15 1 0.000104367 0.000003420 -0.000001517 16 6 0.000306262 -0.000204989 -0.000337585 17 6 -0.000106830 0.000063758 0.000029713 18 6 0.000035266 0.000010523 -0.000000791 19 6 -0.000048466 -0.000002819 0.000059173 20 6 -0.000062967 -0.000057544 -0.000012850 21 6 0.000075185 0.000066258 -0.000026263 22 1 -0.000015425 -0.000055631 0.000010262 23 1 0.000021834 -0.000000124 0.000004539 24 1 -0.000005859 0.000019274 -0.000007562 25 1 0.000000521 0.000024497 0.000012573 26 1 0.000025647 -0.000026068 0.000007129 27 1 -0.000114173 -0.000009833 -0.000044855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794550 RMS 0.000164001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558897 RMS 0.000105203 Search for a local minimum. Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.43D-05 DEPred=-8.91D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.2923D+00 1.3670D-01 Trust test= 1.61D+00 RLast= 4.56D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.01644 0.01779 0.01807 0.01956 Eigenvalues --- 0.01995 0.02033 0.02049 0.02067 0.02070 Eigenvalues --- 0.02106 0.02110 0.02112 0.02124 0.02127 Eigenvalues --- 0.02133 0.02139 0.02159 0.02191 0.02224 Eigenvalues --- 0.02330 0.02817 0.03208 0.04901 0.09162 Eigenvalues --- 0.12477 0.13081 0.15890 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16029 0.16077 0.16582 0.19376 0.21777 Eigenvalues --- 0.22005 0.22008 0.22048 0.22244 0.23499 Eigenvalues --- 0.23713 0.25377 0.25770 0.31183 0.32986 Eigenvalues --- 0.34830 0.35052 0.35077 0.35157 0.35201 Eigenvalues --- 0.35208 0.35385 0.35470 0.35557 0.35785 Eigenvalues --- 0.35841 0.36138 0.39258 0.40630 0.41641 Eigenvalues --- 0.41736 0.43691 0.44266 0.45375 0.45518 Eigenvalues --- 0.46052 0.46200 0.46700 0.47516 0.48756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.57066868D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23965 -0.09652 -0.15139 0.45438 -2.00000 RFO-DIIS coefs: 1.95385 -0.22547 -0.17450 Iteration 1 RMS(Cart)= 0.01929966 RMS(Int)= 0.00010353 Iteration 2 RMS(Cart)= 0.00022255 RMS(Int)= 0.00005125 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78924 -0.00046 -0.00332 0.00265 -0.00059 2.78865 R2 4.98716 0.00003 0.00684 0.00689 0.01355 5.00071 R3 2.63650 0.00010 0.00111 -0.00165 -0.00053 2.63596 R4 2.05490 -0.00008 -0.00005 0.00017 0.00012 2.05502 R5 2.82632 0.00003 -0.00008 0.00256 0.00249 2.82880 R6 3.86754 -0.00033 0.00183 -0.00854 -0.00652 3.86101 R7 2.05158 -0.00008 0.00040 -0.00022 0.00017 2.05175 R8 2.65412 -0.00007 0.00004 -0.00028 -0.00024 2.65388 R9 2.64941 0.00011 0.00052 -0.00054 -0.00002 2.64938 R10 2.62967 0.00005 -0.00003 0.00024 0.00021 2.62988 R11 2.05263 0.00003 -0.00061 0.00053 -0.00008 2.05255 R12 2.64446 -0.00004 -0.00031 -0.00003 -0.00033 2.64413 R13 2.05161 0.00001 0.00048 -0.00032 0.00016 2.05178 R14 2.63769 0.00004 0.00026 0.00005 0.00031 2.63799 R15 2.05226 -0.00001 -0.00007 0.00004 -0.00003 2.05223 R16 2.63668 -0.00007 -0.00072 0.00049 -0.00023 2.63645 R17 2.05163 0.00001 0.00024 -0.00016 0.00008 2.05171 R18 2.05290 0.00001 -0.00015 0.00023 0.00009 2.05299 R19 2.70702 -0.00008 0.00049 0.00014 0.00063 2.70765 R20 2.70538 0.00001 0.00053 -0.00006 0.00047 2.70585 R21 2.60904 -0.00003 -0.00010 -0.00024 -0.00034 2.60870 R22 2.05079 0.00001 0.00012 -0.00007 0.00005 2.05084 R23 2.65203 0.00004 0.00021 0.00006 0.00028 2.65230 R24 2.04873 -0.00001 -0.00035 0.00025 -0.00011 2.04862 R25 2.66072 -0.00004 0.00014 -0.00006 0.00008 2.66080 R26 2.05183 -0.00000 -0.00007 0.00009 0.00002 2.05185 R27 2.60503 0.00003 -0.00024 0.00012 -0.00012 2.60491 R28 2.04882 -0.00002 -0.00049 0.00035 -0.00014 2.04868 R29 2.04751 0.00001 0.00034 -0.00024 0.00009 2.04761 A1 2.22825 0.00014 0.00101 0.00141 0.00246 2.23071 A2 2.00979 0.00008 0.00173 -0.00237 -0.00070 2.00909 A3 2.12688 0.00047 0.00724 0.00662 0.01399 2.14087 A4 1.70306 -0.00021 -0.00035 -0.00522 -0.00551 1.69755 A5 2.04478 -0.00022 -0.00285 0.00103 -0.00184 2.04294 A6 2.01950 0.00027 -0.00196 -0.00538 -0.00724 2.01226 A7 1.99918 -0.00016 0.00129 -0.00121 0.00026 1.99943 A8 1.96792 -0.00056 -0.00280 0.00145 -0.00153 1.96639 A9 1.96116 -0.00012 -0.00126 -0.00080 -0.00179 1.95936 A10 1.81479 0.00031 0.00185 0.00231 0.00407 1.81886 A11 2.13367 -0.00005 -0.00160 -0.00031 -0.00190 2.13177 A12 2.06005 0.00003 0.00113 0.00033 0.00148 2.06153 A13 2.08876 0.00002 0.00049 -0.00008 0.00042 2.08918 A14 2.09436 -0.00004 -0.00058 0.00045 -0.00014 2.09422 A15 2.09862 0.00010 -0.00028 -0.00002 -0.00030 2.09833 A16 2.08976 -0.00006 0.00086 -0.00043 0.00043 2.09019 A17 2.09717 0.00003 0.00029 -0.00030 -0.00001 2.09716 A18 2.08903 -0.00005 -0.00032 0.00012 -0.00020 2.08882 A19 2.09697 0.00001 0.00003 0.00017 0.00021 2.09718 A20 2.09508 -0.00001 0.00004 -0.00016 -0.00012 2.09496 A21 2.09300 0.00001 -0.00020 0.00024 0.00004 2.09304 A22 2.09509 -0.00000 0.00016 -0.00008 0.00008 2.09517 A23 2.09477 0.00001 0.00010 0.00023 0.00032 2.09510 A24 2.09979 -0.00004 -0.00051 0.00001 -0.00050 2.09929 A25 2.08862 0.00002 0.00041 -0.00024 0.00017 2.08879 A26 2.09620 -0.00002 -0.00032 -0.00014 -0.00047 2.09573 A27 2.09342 0.00003 0.00027 0.00031 0.00059 2.09401 A28 2.09356 -0.00001 0.00006 -0.00018 -0.00012 2.09344 A29 2.04724 0.00003 0.00026 -0.00006 0.00019 2.04743 A30 2.15525 -0.00002 0.00072 -0.00027 0.00045 2.15570 A31 2.08041 -0.00001 -0.00093 0.00033 -0.00061 2.07980 A32 2.10010 0.00001 0.00058 -0.00022 0.00035 2.10045 A33 2.07664 -0.00001 -0.00049 0.00014 -0.00036 2.07627 A34 2.10644 0.00000 -0.00007 0.00008 0.00000 2.10644 A35 2.08228 0.00001 -0.00021 0.00010 -0.00011 2.08217 A36 2.10325 -0.00003 -0.00014 0.00011 -0.00004 2.10321 A37 2.09765 0.00001 0.00036 -0.00021 0.00015 2.09780 A38 2.12084 -0.00001 0.00016 -0.00001 0.00015 2.12098 A39 2.08257 -0.00001 -0.00028 0.00005 -0.00023 2.08234 A40 2.07978 0.00001 0.00012 -0.00004 0.00008 2.07986 A41 2.09255 -0.00004 -0.00029 0.00012 -0.00017 2.09237 A42 2.09164 0.00002 -0.00008 0.00006 -0.00001 2.09163 A43 2.09900 0.00001 0.00037 -0.00018 0.00019 2.09918 A44 2.09017 0.00003 0.00072 -0.00032 0.00040 2.09056 A45 2.10199 0.00003 0.00079 -0.00053 0.00026 2.10225 A46 2.09101 -0.00006 -0.00151 0.00085 -0.00066 2.09036 D1 2.41190 -0.00011 -0.00668 -0.00862 -0.01540 2.39650 D2 0.08767 -0.00004 -0.00509 -0.00026 -0.00520 0.08247 D3 -0.69928 -0.00008 -0.00053 -0.01173 -0.01243 -0.71171 D4 -3.02350 -0.00001 0.00106 -0.00337 -0.00223 -3.02573 D5 -3.11202 -0.00004 0.00358 -0.00077 0.00273 -3.10929 D6 0.00351 -0.00002 0.00502 -0.00052 0.00442 0.00792 D7 2.08534 -0.00016 0.00093 0.00175 0.00277 2.08811 D8 -1.08231 -0.00013 0.00236 0.00199 0.00445 -1.07786 D9 -0.00138 -0.00007 -0.00260 0.00234 -0.00027 -0.00165 D10 3.11415 -0.00005 -0.00116 0.00259 0.00142 3.11557 D11 0.92364 0.00023 0.01063 0.01821 0.02889 0.95253 D12 -2.17742 0.00020 0.00882 0.01987 0.02874 -2.14868 D13 -0.97391 0.00009 0.00961 0.01330 0.02287 -0.95104 D14 2.20822 0.00005 0.00781 0.01496 0.02273 2.23094 D15 -3.01804 0.00015 0.01005 0.00990 0.01993 -2.99810 D16 0.16409 0.00011 0.00824 0.01156 0.01979 0.18388 D17 -3.09471 -0.00000 -0.00409 0.00205 -0.00204 -3.09675 D18 0.07889 0.00008 -0.00399 0.00228 -0.00173 0.07716 D19 0.00570 0.00003 -0.00224 0.00038 -0.00187 0.00383 D20 -3.10389 0.00011 -0.00214 0.00060 -0.00155 -3.10544 D21 3.09465 -0.00002 0.00446 -0.00281 0.00164 3.09629 D22 -0.04243 0.00003 0.00312 -0.00155 0.00156 -0.04087 D23 -0.00748 -0.00005 0.00274 -0.00119 0.00155 -0.00593 D24 3.13862 -0.00000 0.00140 0.00007 0.00147 3.14009 D25 0.00038 0.00000 0.00052 0.00030 0.00082 0.00120 D26 -3.13500 0.00002 0.00049 0.00063 0.00112 -3.13388 D27 3.11014 -0.00007 0.00043 0.00008 0.00050 3.11063 D28 -0.02524 -0.00006 0.00039 0.00041 0.00079 -0.02445 D29 -0.00473 -0.00002 0.00072 -0.00016 0.00056 -0.00417 D30 -3.14048 -0.00000 -0.00030 0.00085 0.00055 -3.13993 D31 3.13062 -0.00004 0.00076 -0.00049 0.00026 3.13088 D32 -0.00513 -0.00002 -0.00027 0.00052 0.00025 -0.00488 D33 0.00295 0.00001 -0.00022 -0.00066 -0.00088 0.00207 D34 -3.13526 0.00001 -0.00016 0.00000 -0.00016 -3.13542 D35 3.13869 -0.00001 0.00080 -0.00167 -0.00087 3.13782 D36 0.00048 -0.00001 0.00086 -0.00101 -0.00015 0.00033 D37 0.00317 0.00003 -0.00152 0.00133 -0.00018 0.00299 D38 3.14026 -0.00002 -0.00017 0.00008 -0.00010 3.14016 D39 3.14140 0.00003 -0.00157 0.00068 -0.00090 3.14050 D40 -0.00470 -0.00002 -0.00023 -0.00058 -0.00081 -0.00552 D41 3.10858 0.00004 0.00201 -0.00089 0.00112 3.10970 D42 -0.02741 0.00003 0.00248 -0.00009 0.00239 -0.02502 D43 -0.00811 0.00001 0.00061 -0.00112 -0.00051 -0.00862 D44 3.13908 0.00001 0.00108 -0.00031 0.00077 3.13985 D45 -3.11182 -0.00002 -0.00081 0.00054 -0.00028 -3.11210 D46 0.03459 -0.00005 -0.00155 0.00156 0.00001 0.03460 D47 0.00324 0.00000 0.00066 0.00079 0.00145 0.00469 D48 -3.13353 -0.00002 -0.00007 0.00181 0.00174 -3.13179 D49 0.00677 -0.00001 -0.00108 0.00055 -0.00054 0.00623 D50 -3.13550 -0.00002 -0.00062 0.00051 -0.00010 -3.13560 D51 -3.14052 -0.00001 -0.00156 -0.00028 -0.00184 3.14083 D52 0.00039 -0.00001 -0.00109 -0.00031 -0.00140 -0.00101 D53 -0.00063 -0.00000 0.00031 0.00037 0.00069 0.00005 D54 3.14054 0.00000 0.00032 0.00026 0.00058 3.14113 D55 -3.14155 -0.00000 -0.00016 0.00041 0.00025 -3.14130 D56 -0.00038 0.00000 -0.00015 0.00029 0.00015 -0.00023 D57 -0.00423 0.00002 0.00097 -0.00071 0.00026 -0.00397 D58 3.13922 0.00002 0.00050 -0.00041 0.00009 3.13931 D59 3.13778 0.00002 0.00096 -0.00060 0.00036 3.13814 D60 -0.00196 0.00001 0.00049 -0.00030 0.00019 -0.00177 D61 0.00278 -0.00002 -0.00143 0.00011 -0.00132 0.00146 D62 3.13958 0.00000 -0.00071 -0.00091 -0.00161 3.13797 D63 -3.14068 -0.00002 -0.00096 -0.00019 -0.00115 3.14136 D64 -0.00387 0.00001 -0.00024 -0.00120 -0.00144 -0.00531 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.071854 0.001800 NO RMS Displacement 0.019342 0.001200 NO Predicted change in Energy=-2.286629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034303 0.144649 0.046610 2 6 0 -0.095516 0.287059 1.514134 3 6 0 1.210562 0.125318 2.227454 4 6 0 2.342704 0.886947 1.895131 5 6 0 3.549205 0.662550 2.551453 6 6 0 3.638232 -0.321896 3.541773 7 6 0 2.514339 -1.078739 3.877593 8 6 0 1.301772 -0.856120 3.224474 9 1 0 0.428425 -1.446935 3.486109 10 1 0 2.577432 -1.839723 4.649416 11 1 0 4.581248 -0.492723 4.052581 12 1 0 4.419501 1.259194 2.295601 13 1 0 2.273367 1.672181 1.147903 14 35 0 -0.762256 2.218360 1.520553 15 1 0 -0.895571 -0.272738 1.988865 16 6 0 -0.923201 -0.537563 -0.784154 17 6 0 -0.623771 -0.565856 -2.185056 18 6 0 -1.440521 -1.254850 -3.059066 19 6 0 -2.571454 -1.921016 -2.561943 20 6 0 -2.893108 -1.903144 -1.191258 21 6 0 -2.085123 -1.223564 -0.304986 22 1 0 -2.336261 -1.208216 0.748943 23 1 0 -3.774655 -2.425439 -0.837157 24 1 0 -3.214212 -2.462622 -3.249306 25 1 0 -1.213319 -1.282568 -4.118712 26 1 0 0.256792 -0.043441 -2.544877 27 1 0 0.828163 0.608246 -0.426486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475688 0.000000 3 C 2.511204 1.496939 0.000000 4 C 3.101323 2.539674 1.404373 0.000000 5 C 4.402726 3.808020 2.421331 1.391674 0.000000 6 C 5.091301 4.292204 2.796607 2.418909 1.399211 7 C 4.761165 3.776597 2.423333 2.797058 2.421091 8 C 3.589631 2.486872 1.401994 2.426721 2.794686 9 H 3.818038 2.677673 2.160539 3.412138 3.881080 10 H 5.651966 4.636577 3.405234 3.882771 3.406928 11 H 6.144701 5.378093 3.882600 3.401346 2.157116 12 H 5.112391 4.684134 3.404058 2.147563 1.085753 13 H 2.978513 2.768446 2.165126 1.086163 2.148737 14 Br 2.646262 2.043161 2.961848 3.399080 4.698084 15 H 2.165260 1.085740 2.156658 3.440943 4.576823 16 C 1.394892 2.578216 3.749953 4.458020 5.706923 17 C 2.415083 3.832823 4.828328 5.249623 6.430959 18 C 3.685277 5.010058 6.072924 6.591218 7.749305 19 C 4.184334 5.255499 6.436571 7.204104 8.383561 20 C 3.728074 4.465720 5.713349 6.687610 7.879979 21 C 2.490279 3.090262 4.369700 5.375912 6.592597 22 H 2.760892 2.800412 4.067464 5.253206 6.433314 23 H 4.623487 5.140261 6.383620 7.473914 8.640445 24 H 5.269985 6.322767 7.501398 8.280348 9.442422 25 H 4.558172 5.953333 6.937663 7.315628 8.423552 26 H 2.614559 4.087655 4.869631 4.993027 6.108272 27 H 1.087470 2.173098 2.724491 2.785932 4.034246 6 7 8 9 10 6 C 0.000000 7 C 1.395966 0.000000 8 C 2.417668 1.395150 0.000000 9 H 3.401716 2.154035 1.086394 0.000000 10 H 2.157769 1.085720 2.150638 2.475035 0.000000 11 H 1.085995 2.155492 3.401879 4.298529 2.487147 12 H 2.159438 3.405624 3.880411 4.966803 4.305456 13 H 3.401443 3.882890 3.412983 4.312761 4.968553 14 Br 5.468319 5.211772 4.076271 4.326143 6.116480 15 H 4.792631 3.980505 2.587544 2.318069 4.647120 16 C 6.290217 5.817340 4.595768 4.570449 6.593462 17 C 7.142882 6.845912 5.749347 5.834855 7.653787 18 C 8.380645 7.986813 6.867462 6.809492 8.712447 19 C 8.852837 8.248778 7.044040 6.767788 8.861226 20 C 8.219509 7.457438 6.179964 5.754865 8.002768 21 C 6.954664 6.218521 4.905422 4.554143 6.831191 22 H 6.654324 5.773521 4.414466 3.897763 6.305305 23 H 8.862890 7.974580 6.688029 6.108517 8.413951 24 H 9.882179 9.247926 8.055110 7.724393 9.814324 25 H 9.118304 8.824845 7.773668 7.781751 9.568714 26 H 6.968427 6.885963 5.919277 6.194518 7.769804 27 H 4.950629 4.920793 3.962093 4.437563 5.900617 11 12 13 14 15 11 H 0.000000 12 H 2.486434 0.000000 13 H 4.295378 2.468534 0.000000 14 Br 6.504933 5.326472 3.106797 0.000000 15 H 5.856865 5.539937 3.812099 2.538239 0.000000 16 C 7.327686 6.423216 4.339800 3.596206 2.785773 17 C 8.124388 6.988683 4.950842 4.637087 4.193020 18 C 9.349762 8.326628 6.329223 5.787585 5.171375 19 C 9.846475 9.087514 7.081406 6.088876 5.122036 20 C 9.238675 8.696713 6.704258 5.374127 4.094088 21 C 7.997688 7.432179 5.430715 4.114537 2.753336 22 H 7.699213 7.356670 5.450186 3.848934 2.118517 23 H 9.872489 9.514983 7.570306 6.016496 4.572707 24 H 10.861273 10.142558 8.157546 7.118655 6.132710 25 H 10.048427 8.906886 6.973145 6.652914 6.198646 26 H 7.901216 6.515767 4.543848 4.762554 4.683517 27 H 5.946412 4.553153 2.387315 2.985442 3.095370 16 17 18 19 20 16 C 0.000000 17 C 1.432824 0.000000 18 C 2.440767 1.380466 0.000000 19 C 2.791274 2.402493 1.403538 0.000000 20 C 2.431270 2.815291 2.453365 1.408033 0.000000 21 C 1.431874 2.470384 2.828683 2.411806 1.378457 22 H 2.190183 3.457398 3.912219 3.394903 2.134802 23 H 3.420186 3.899097 3.428606 2.162642 1.084115 24 H 3.877055 3.382415 2.154271 1.085792 2.156778 25 H 3.429063 2.144823 1.084084 2.162331 3.431733 26 H 2.176393 1.085255 2.147737 3.394784 3.900340 27 H 2.123225 2.564994 3.943163 4.744970 4.554098 21 22 23 24 25 21 C 0.000000 22 H 1.083546 0.000000 23 H 2.140614 2.462991 0.000000 24 H 3.388086 4.281394 2.476680 0.000000 25 H 3.912548 4.996058 4.316851 2.480315 0.000000 26 H 3.448821 4.350848 4.984254 4.289117 2.484677 27 H 3.443476 3.833373 5.527914 5.808557 4.623349 26 27 26 H 0.000000 27 H 2.288829 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.629624 -0.121462 -0.509834 2 6 0 0.431845 0.215956 0.458198 3 6 0 1.758879 -0.427788 0.202461 4 6 0 2.422092 -0.308506 -1.029686 5 6 0 3.628988 -0.969723 -1.236928 6 6 0 4.183733 -1.755246 -0.220560 7 6 0 3.529489 -1.873591 1.006909 8 6 0 2.320598 -1.210801 1.220767 9 1 0 1.812084 -1.305055 2.176163 10 1 0 3.959196 -2.477428 1.800332 11 1 0 5.126508 -2.268304 -0.385886 12 1 0 4.141067 -0.868217 -2.188943 13 1 0 2.011774 0.322654 -1.812646 14 35 0 0.444831 2.223789 0.080120 15 1 0 0.132946 0.142683 1.499410 16 6 0 -1.964467 -0.426358 -0.243457 17 6 0 -2.797450 -0.762308 -1.359818 18 6 0 -4.118682 -1.111224 -1.164140 19 6 0 -4.639389 -1.126082 0.139149 20 6 0 -3.845148 -0.793078 1.253082 21 6 0 -2.522796 -0.446977 1.074915 22 1 0 -1.914200 -0.187785 1.933113 23 1 0 -4.276043 -0.811521 2.247715 24 1 0 -5.678688 -1.400071 0.293197 25 1 0 -4.749730 -1.371239 -2.006405 26 1 0 -2.371329 -0.744032 -2.357749 27 1 0 -0.311071 -0.161155 -1.548843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6767500 0.2662202 0.2211642 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1186.0674724793 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.76D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.002875 0.000684 0.002696 Ang= -0.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15066243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1472 158. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 174. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1507 166. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -3112.22058737 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324961 -0.000271711 0.000134546 2 6 0.000078162 0.000181122 -0.000198368 3 6 0.000090825 0.000157088 -0.000045272 4 6 -0.000026849 -0.000141228 0.000023828 5 6 0.000053579 0.000002022 -0.000045034 6 6 -0.000012951 -0.000048507 0.000013146 7 6 0.000075998 -0.000007083 0.000039700 8 6 -0.000078008 -0.000007509 0.000048877 9 1 -0.000026786 0.000057931 -0.000010412 10 1 -0.000004955 -0.000009278 -0.000016233 11 1 -0.000005718 -0.000029216 0.000013685 12 1 -0.000026645 -0.000022935 0.000001910 13 1 0.000010977 0.000158445 0.000140200 14 35 0.000170765 -0.000190554 -0.000034070 15 1 -0.000044273 0.000103773 -0.000104824 16 6 0.000047714 -0.000115299 -0.000268634 17 6 0.000077886 0.000074595 0.000120182 18 6 -0.000019099 -0.000014930 0.000071328 19 6 -0.000033140 0.000006180 0.000027628 20 6 0.000007081 -0.000014175 -0.000126904 21 6 0.000037193 0.000006122 0.000136372 22 1 0.000100799 -0.000035085 0.000038365 23 1 -0.000029038 0.000010528 0.000024741 24 1 -0.000011794 0.000014538 0.000002564 25 1 -0.000003736 0.000007711 -0.000021668 26 1 -0.000011014 0.000007095 -0.000009374 27 1 -0.000092011 0.000120361 0.000043722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324961 RMS 0.000092686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411987 RMS 0.000091949 Search for a local minimum. Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.24D-05 DEPred=-2.29D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.2923D+00 2.0302D-01 Trust test= 9.81D-01 RLast= 6.77D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.01376 0.01702 0.01819 0.01934 Eigenvalues --- 0.01990 0.02026 0.02048 0.02056 0.02082 Eigenvalues --- 0.02105 0.02110 0.02115 0.02124 0.02130 Eigenvalues --- 0.02131 0.02140 0.02158 0.02187 0.02224 Eigenvalues --- 0.02354 0.02622 0.03305 0.04754 0.08769 Eigenvalues --- 0.11691 0.12999 0.15885 0.15948 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16060 0.16080 0.16539 0.18917 0.21773 Eigenvalues --- 0.22003 0.22019 0.22059 0.22203 0.23517 Eigenvalues --- 0.23721 0.25402 0.27355 0.31104 0.33298 Eigenvalues --- 0.34826 0.35051 0.35094 0.35171 0.35201 Eigenvalues --- 0.35208 0.35420 0.35471 0.35565 0.35799 Eigenvalues --- 0.35861 0.36129 0.39296 0.40653 0.41636 Eigenvalues --- 0.41730 0.43705 0.44263 0.45354 0.45511 Eigenvalues --- 0.45941 0.46220 0.46701 0.47468 0.48767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.11608607D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50059 -0.38372 -0.11531 0.45605 0.06037 RFO-DIIS coefs: -1.26822 0.56366 0.46586 -0.27927 Iteration 1 RMS(Cart)= 0.01577387 RMS(Int)= 0.00008031 Iteration 2 RMS(Cart)= 0.00013734 RMS(Int)= 0.00006374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78865 -0.00009 -0.00081 0.00105 0.00027 2.78891 R2 5.00071 -0.00007 0.01297 -0.00226 0.01057 5.01128 R3 2.63596 -0.00007 0.00008 -0.00070 -0.00062 2.63534 R4 2.05502 -0.00004 -0.00001 0.00008 0.00008 2.05510 R5 2.82880 0.00010 0.00222 0.00029 0.00251 2.83132 R6 3.86101 -0.00020 -0.00920 -0.00014 -0.00917 3.85184 R7 2.05175 -0.00006 0.00051 -0.00053 -0.00001 2.05174 R8 2.65388 -0.00002 -0.00012 -0.00030 -0.00042 2.65346 R9 2.64938 0.00003 0.00002 -0.00004 -0.00002 2.64936 R10 2.62988 0.00005 0.00044 -0.00015 0.00030 2.63018 R11 2.05255 0.00002 -0.00090 0.00090 0.00000 2.05255 R12 2.64413 0.00005 -0.00034 0.00022 -0.00012 2.64400 R13 2.05178 -0.00003 0.00040 -0.00039 0.00001 2.05178 R14 2.63799 -0.00006 0.00003 0.00005 0.00009 2.63808 R15 2.05223 0.00001 0.00001 -0.00001 -0.00000 2.05223 R16 2.63645 0.00003 -0.00033 0.00030 -0.00004 2.63642 R17 2.05171 -0.00001 0.00023 -0.00019 0.00004 2.05175 R18 2.05299 -0.00001 -0.00021 0.00015 -0.00006 2.05293 R19 2.70765 -0.00014 0.00048 -0.00020 0.00028 2.70792 R20 2.70585 -0.00005 0.00067 -0.00029 0.00037 2.70622 R21 2.60870 0.00002 -0.00024 0.00002 -0.00022 2.60848 R22 2.05084 -0.00000 0.00014 -0.00013 0.00001 2.05084 R23 2.65230 0.00003 0.00044 -0.00022 0.00022 2.65252 R24 2.04862 0.00002 -0.00035 0.00037 0.00002 2.04864 R25 2.66080 -0.00004 -0.00001 -0.00000 -0.00001 2.66078 R26 2.05185 -0.00000 -0.00007 0.00008 0.00001 2.05186 R27 2.60491 0.00005 -0.00040 0.00042 0.00002 2.60493 R28 2.04868 0.00003 -0.00042 0.00042 0.00000 2.04868 R29 2.04761 0.00001 0.00031 -0.00032 -0.00001 2.04760 A1 2.23071 -0.00011 -0.00058 0.00160 0.00111 2.23182 A2 2.00909 0.00004 0.00178 -0.00192 -0.00039 2.00870 A3 2.14087 0.00009 0.01084 0.00084 0.01168 2.15254 A4 1.69755 -0.00010 -0.00466 -0.00277 -0.00718 1.69037 A5 2.04294 0.00007 -0.00094 0.00036 -0.00066 2.04228 A6 2.01226 0.00040 -0.00500 0.00012 -0.00511 2.00715 A7 1.99943 -0.00028 -0.00022 -0.00111 -0.00157 1.99786 A8 1.96639 -0.00018 0.00062 0.00074 0.00115 1.96754 A9 1.95936 -0.00010 -0.00365 0.00168 -0.00216 1.95720 A10 1.81886 0.00008 0.00215 -0.00059 0.00166 1.82052 A11 2.13177 0.00041 0.00012 0.00015 0.00028 2.13205 A12 2.06153 -0.00037 -0.00034 -0.00012 -0.00045 2.06108 A13 2.08918 -0.00004 0.00016 -0.00002 0.00015 2.08934 A14 2.09422 -0.00001 -0.00042 0.00025 -0.00017 2.09404 A15 2.09833 0.00007 -0.00014 -0.00007 -0.00022 2.09811 A16 2.09019 -0.00006 0.00058 -0.00022 0.00036 2.09055 A17 2.09716 0.00003 0.00036 -0.00020 0.00016 2.09732 A18 2.08882 -0.00002 -0.00026 0.00001 -0.00025 2.08858 A19 2.09718 -0.00001 -0.00010 0.00018 0.00009 2.09727 A20 2.09496 -0.00001 -0.00025 0.00011 -0.00014 2.09483 A21 2.09304 0.00003 0.00007 0.00011 0.00018 2.09322 A22 2.09517 -0.00002 0.00018 -0.00023 -0.00005 2.09512 A23 2.09510 -0.00002 0.00017 -0.00018 -0.00001 2.09509 A24 2.09929 0.00002 -0.00036 0.00031 -0.00005 2.09924 A25 2.08879 0.00001 0.00019 -0.00013 0.00006 2.08885 A26 2.09573 0.00006 -0.00001 0.00002 0.00001 2.09574 A27 2.09401 -0.00008 -0.00005 -0.00007 -0.00012 2.09389 A28 2.09344 0.00002 0.00005 0.00006 0.00011 2.09355 A29 2.04743 0.00009 0.00060 -0.00056 0.00003 2.04746 A30 2.15570 -0.00021 -0.00005 0.00006 0.00000 2.15570 A31 2.07980 0.00012 -0.00051 0.00051 -0.00001 2.07979 A32 2.10045 -0.00009 0.00011 -0.00017 -0.00006 2.10039 A33 2.07627 0.00005 -0.00042 0.00033 -0.00010 2.07618 A34 2.10644 0.00004 0.00031 -0.00015 0.00016 2.10660 A35 2.08217 0.00004 -0.00007 0.00011 0.00004 2.08221 A36 2.10321 -0.00002 -0.00015 0.00018 0.00003 2.10324 A37 2.09780 -0.00002 0.00022 -0.00029 -0.00006 2.09774 A38 2.12098 -0.00000 0.00032 -0.00018 0.00014 2.12112 A39 2.08234 0.00000 -0.00014 -0.00004 -0.00018 2.08216 A40 2.07986 -0.00000 -0.00018 0.00022 0.00004 2.07990 A41 2.09237 -0.00003 -0.00044 0.00034 -0.00010 2.09227 A42 2.09163 0.00003 0.00012 -0.00005 0.00007 2.09171 A43 2.09918 -0.00000 0.00032 -0.00030 0.00002 2.09920 A44 2.09056 -0.00004 0.00060 -0.00060 -0.00000 2.09056 A45 2.10225 -0.00005 0.00046 -0.00040 0.00007 2.10232 A46 2.09036 0.00009 -0.00106 0.00099 -0.00007 2.09029 D1 2.39650 -0.00016 -0.01584 -0.00065 -0.01660 2.37990 D2 0.08247 -0.00012 -0.00409 -0.00218 -0.00633 0.07614 D3 -0.71171 -0.00020 -0.01692 -0.00189 -0.01888 -0.73059 D4 -3.02573 -0.00017 -0.00517 -0.00341 -0.00862 -3.03435 D5 -3.10929 -0.00013 -0.00370 -0.00007 -0.00396 -3.11325 D6 0.00792 -0.00012 -0.00258 0.00017 -0.00259 0.00533 D7 2.08811 -0.00007 -0.00036 -0.00190 -0.00211 2.08600 D8 -1.07786 -0.00006 0.00077 -0.00167 -0.00074 -1.07860 D9 -0.00165 -0.00008 -0.00279 0.00114 -0.00163 -0.00328 D10 3.11557 -0.00007 -0.00167 0.00138 -0.00026 3.11531 D11 0.95253 0.00018 0.02174 -0.00040 0.02123 0.97376 D12 -2.14868 0.00018 0.02234 -0.00068 0.02156 -2.12712 D13 -0.95104 -0.00004 0.01221 0.00072 0.01295 -0.93809 D14 2.23094 -0.00004 0.01282 0.00044 0.01328 2.24422 D15 -2.99810 0.00005 0.01162 -0.00018 0.01152 -2.98658 D16 0.18388 0.00005 0.01223 -0.00046 0.01185 0.19573 D17 -3.09675 0.00007 0.00037 0.00014 0.00054 -3.09621 D18 0.07716 0.00013 0.00003 0.00154 0.00158 0.07874 D19 0.00383 0.00006 -0.00023 0.00043 0.00019 0.00403 D20 -3.10544 0.00012 -0.00058 0.00182 0.00123 -3.10421 D21 3.09629 -0.00006 0.00021 -0.00061 -0.00037 3.09592 D22 -0.04087 -0.00003 0.00027 -0.00116 -0.00088 -0.04175 D23 -0.00593 -0.00007 0.00084 -0.00089 -0.00006 -0.00599 D24 3.14009 -0.00004 0.00089 -0.00144 -0.00056 3.13953 D25 0.00120 -0.00001 -0.00059 0.00056 -0.00002 0.00118 D26 -3.13388 -0.00000 -0.00033 0.00079 0.00046 -3.13342 D27 3.11063 -0.00007 -0.00025 -0.00082 -0.00106 3.10957 D28 -0.02445 -0.00006 0.00001 -0.00059 -0.00058 -0.02503 D29 -0.00417 -0.00003 0.00081 -0.00109 -0.00029 -0.00446 D30 -3.13993 -0.00000 -0.00019 0.00049 0.00030 -3.13963 D31 3.13088 -0.00004 0.00055 -0.00132 -0.00078 3.13010 D32 -0.00488 -0.00002 -0.00045 0.00026 -0.00019 -0.00506 D33 0.00207 0.00002 -0.00020 0.00063 0.00043 0.00250 D34 -3.13542 0.00001 -0.00041 0.00094 0.00053 -3.13489 D35 3.13782 -0.00000 0.00080 -0.00096 -0.00016 3.13765 D36 0.00033 -0.00001 0.00058 -0.00065 -0.00007 0.00026 D37 0.00299 0.00002 -0.00062 0.00036 -0.00026 0.00273 D38 3.14016 -0.00001 -0.00068 0.00091 0.00025 3.14040 D39 3.14050 0.00003 -0.00040 0.00005 -0.00035 3.14015 D40 -0.00552 0.00000 -0.00046 0.00060 0.00015 -0.00537 D41 3.10970 0.00004 0.00210 0.00050 0.00260 3.11230 D42 -0.02502 0.00000 0.00232 -0.00072 0.00160 -0.02342 D43 -0.00862 0.00004 0.00101 0.00028 0.00130 -0.00732 D44 3.13985 0.00000 0.00123 -0.00094 0.00029 3.14014 D45 -3.11210 -0.00004 -0.00126 -0.00076 -0.00202 -3.11412 D46 0.03460 -0.00006 -0.00340 0.00108 -0.00230 0.03230 D47 0.00469 -0.00003 -0.00010 -0.00053 -0.00063 0.00406 D48 -3.13179 -0.00005 -0.00223 0.00131 -0.00091 -3.13270 D49 0.00623 -0.00001 -0.00090 -0.00004 -0.00094 0.00529 D50 -3.13560 -0.00003 -0.00078 -0.00030 -0.00108 -3.13668 D51 3.14083 0.00002 -0.00113 0.00121 0.00008 3.14090 D52 -0.00101 0.00001 -0.00101 0.00094 -0.00006 -0.00107 D53 0.00005 -0.00002 -0.00012 0.00004 -0.00008 -0.00002 D54 3.14113 -0.00001 -0.00015 0.00029 0.00014 3.14127 D55 -3.14130 -0.00000 -0.00024 0.00030 0.00006 -3.14124 D56 -0.00023 0.00001 -0.00028 0.00055 0.00028 0.00005 D57 -0.00397 0.00002 0.00104 -0.00029 0.00075 -0.00322 D58 3.13931 0.00001 0.00102 -0.00063 0.00039 3.13970 D59 3.13814 0.00001 0.00107 -0.00055 0.00053 3.13867 D60 -0.00177 0.00001 0.00106 -0.00089 0.00017 -0.00160 D61 0.00146 0.00001 -0.00091 0.00054 -0.00037 0.00109 D62 3.13797 0.00003 0.00120 -0.00130 -0.00009 3.13789 D63 3.14136 0.00001 -0.00089 0.00088 -0.00001 3.14135 D64 -0.00531 0.00003 0.00121 -0.00095 0.00027 -0.00504 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.053982 0.001800 NO RMS Displacement 0.015832 0.001200 NO Predicted change in Energy=-1.192789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036890 0.157015 0.046155 2 6 0 -0.100041 0.310714 1.512600 3 6 0 1.206735 0.136259 2.224435 4 6 0 2.341119 0.898284 1.901741 5 6 0 3.546997 0.661409 2.555150 6 6 0 3.632922 -0.335839 3.532763 7 6 0 2.506381 -1.092935 3.859197 8 6 0 1.294618 -0.858013 3.208942 9 1 0 0.419128 -1.448773 3.463309 10 1 0 2.566869 -1.863613 4.621579 11 1 0 4.575277 -0.516200 4.041507 12 1 0 4.419041 1.258784 2.307057 13 1 0 2.273782 1.693811 1.165294 14 35 0 -0.749557 2.242751 1.520652 15 1 0 -0.902638 -0.244172 1.988787 16 6 0 -0.921260 -0.534639 -0.781074 17 6 0 -0.621783 -0.567666 -2.182013 18 6 0 -1.435902 -1.263435 -3.052918 19 6 0 -2.563674 -1.932862 -2.552675 20 6 0 -2.884746 -1.911592 -1.181909 21 6 0 -2.079767 -1.224536 -0.298655 22 1 0 -2.330485 -1.206510 0.755327 23 1 0 -3.763575 -2.436830 -0.825408 24 1 0 -3.204210 -2.479898 -3.237820 25 1 0 -1.209292 -1.293953 -4.112623 26 1 0 0.256236 -0.042554 -2.544130 27 1 0 0.823189 0.622341 -0.429675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475829 0.000000 3 C 2.508373 1.498268 0.000000 4 C 3.106059 2.540852 1.404151 0.000000 5 C 4.403830 3.809303 2.421153 1.391832 0.000000 6 C 5.085947 4.293495 2.796602 2.419100 1.399147 7 C 4.750778 3.777590 2.423313 2.797124 2.420980 8 C 3.578605 2.487684 1.401982 2.426627 2.794513 9 H 3.803083 2.677797 2.160430 3.411923 3.880874 10 H 5.638882 4.637440 3.405253 3.882854 3.406834 11 H 6.139067 5.379383 3.882593 3.401592 2.157170 12 H 5.116727 4.685307 3.403792 2.147557 1.085756 13 H 2.992227 2.769227 2.164795 1.086164 2.149100 14 Br 2.651854 2.038308 2.959678 3.391916 4.693742 15 H 2.164322 1.085732 2.156319 3.440166 4.576035 16 C 1.394563 2.578753 3.743201 4.460256 5.703179 17 C 2.414952 3.833266 4.822424 5.254031 6.428846 18 C 3.684992 5.010631 6.065734 6.594510 7.744981 19 C 4.184034 5.256385 6.427910 7.205151 8.376182 20 C 3.727943 4.466946 5.704129 6.686850 7.871039 21 C 2.490166 3.091432 4.361060 5.375160 6.584943 22 H 2.760924 2.801841 4.058723 5.250553 6.424429 23 H 4.623401 5.141669 6.373877 7.471788 8.629700 24 H 5.269698 6.323754 7.492459 8.281176 9.434252 25 H 4.557990 5.953867 6.931162 7.320102 8.420506 26 H 2.614446 4.087639 4.865659 4.999768 6.109610 27 H 1.087510 2.172993 2.725378 2.795668 4.041020 6 7 8 9 10 6 C 0.000000 7 C 1.396012 0.000000 8 C 2.417683 1.395131 0.000000 9 H 3.401752 2.154059 1.086361 0.000000 10 H 2.157796 1.085739 2.150673 2.475171 0.000000 11 H 1.085995 2.155502 3.401871 4.298555 2.487108 12 H 2.159435 3.405582 3.880238 4.966596 4.305451 13 H 3.401713 3.882934 3.412780 4.312360 4.968609 14 Br 5.468440 5.215048 4.079670 4.332099 6.121818 15 H 4.792032 3.979980 2.587182 2.317831 4.646682 16 C 6.276089 5.795907 4.575469 4.543905 6.566725 17 C 7.128458 6.823308 5.728812 5.807710 7.624686 18 C 8.362093 7.959145 6.843317 6.777661 8.676421 19 C 8.830676 8.217240 7.016975 6.732274 8.820271 20 C 8.197019 7.426116 6.152778 5.719076 7.962592 21 C 6.935731 6.191753 4.880989 4.521850 6.797672 22 H 6.635845 5.748233 4.391246 3.866811 6.274054 23 H 8.838325 7.941280 6.659877 6.071603 8.370947 24 H 9.858202 9.214237 8.026874 7.687452 9.770123 25 H 9.100382 8.797531 7.750157 7.750514 9.532585 26 H 6.958208 6.867973 5.902631 6.171977 7.746139 27 H 4.951124 4.916272 3.956416 4.428103 5.893687 11 12 13 14 15 11 H 0.000000 12 H 2.486623 0.000000 13 H 4.295770 2.468807 0.000000 14 Br 6.505412 5.319871 3.093250 0.000000 15 H 5.856211 5.538993 3.810980 2.535226 0.000000 16 C 7.312288 6.424309 4.354611 3.611276 2.785112 17 C 8.108285 6.992680 4.970215 4.650214 4.192744 18 C 9.328639 8.328942 6.348257 5.803615 5.171272 19 C 9.821140 9.086358 7.097678 6.108907 5.122069 20 C 9.213204 8.693070 6.717045 5.396427 4.094186 21 C 7.976739 7.429073 5.441809 4.135386 2.753024 22 H 7.678871 7.351302 5.457033 3.870718 2.118081 23 H 9.844396 9.509212 7.581212 6.040428 4.573008 24 H 10.833519 10.140876 8.174084 7.139452 6.132954 25 H 10.027761 8.911055 6.993922 6.667339 6.198652 26 H 7.889809 6.523530 4.565663 4.770397 4.683052 27 H 5.946925 4.563433 2.407529 2.983795 3.094880 16 17 18 19 20 16 C 0.000000 17 C 1.432971 0.000000 18 C 2.440752 1.380348 0.000000 19 C 2.791257 2.402518 1.403654 0.000000 20 C 2.431448 2.815554 2.453554 1.408026 0.000000 21 C 1.432070 2.470675 2.828788 2.411741 1.378468 22 H 2.190401 3.457709 3.912320 3.394825 2.134767 23 H 3.420387 3.899360 3.428807 2.162683 1.084117 24 H 3.877046 3.382350 2.154271 1.085798 2.156803 25 H 3.429102 2.144742 1.084094 2.162405 3.431866 26 H 2.176467 1.085259 2.147731 3.394883 3.900604 27 H 2.122542 2.564126 3.942213 4.744157 4.553619 21 22 23 24 25 21 C 0.000000 22 H 1.083541 0.000000 23 H 2.140639 2.462957 0.000000 24 H 3.388066 4.281370 2.476787 0.000000 25 H 3.912659 4.996164 4.316980 2.480210 0.000000 26 H 3.449080 4.351131 4.984521 4.289118 2.484742 27 H 3.443149 3.833352 5.527525 5.807710 4.622474 26 27 26 H 0.000000 27 H 2.287890 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632020 -0.106100 -0.511048 2 6 0 0.430044 0.228403 0.457559 3 6 0 1.751385 -0.429567 0.200771 4 6 0 2.425184 -0.300126 -1.024333 5 6 0 3.624422 -0.974959 -1.233196 6 6 0 4.160659 -1.784062 -0.225519 7 6 0 3.495786 -1.912218 0.995288 8 6 0 2.294592 -1.236112 1.210704 9 1 0 1.777829 -1.337743 2.160867 10 1 0 3.911379 -2.534048 1.782332 11 1 0 5.097561 -2.307431 -0.391909 12 1 0 4.145057 -0.865194 -2.179641 13 1 0 2.029794 0.349806 -1.799580 14 35 0 0.463609 2.232945 0.089611 15 1 0 0.130080 0.151600 1.498202 16 6 0 -1.965041 -0.418533 -0.246008 17 6 0 -2.798940 -0.744438 -1.364849 18 6 0 -4.119347 -1.097076 -1.171112 19 6 0 -4.638233 -1.126831 0.132773 20 6 0 -3.842955 -0.805162 1.249284 21 6 0 -2.521477 -0.454719 1.073042 22 1 0 -1.912083 -0.204183 1.933236 23 1 0 -4.272380 -0.835384 2.244267 24 1 0 -5.676969 -1.403932 0.285094 25 1 0 -4.751361 -1.348539 -2.015259 26 1 0 -2.374155 -0.714616 -2.363075 27 1 0 -0.315409 -0.134405 -1.551064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6709779 0.2672549 0.2211273 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.9087585148 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.76D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003176 0.000403 0.002113 Ang= -0.44 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15012507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 6.72D-15 for 1144 459. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1933 363. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -3112.22059816 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263140 -0.000102502 -0.000142146 2 6 0.000341669 -0.000400840 0.000060734 3 6 -0.000091817 0.000190915 -0.000043406 4 6 0.000043663 -0.000100289 0.000033138 5 6 0.000032642 0.000047604 -0.000076608 6 6 -0.000039197 -0.000029443 0.000019591 7 6 0.000080098 -0.000015084 0.000032303 8 6 -0.000067566 -0.000026658 0.000035212 9 1 -0.000030412 0.000044933 0.000003643 10 1 -0.000013131 -0.000001143 -0.000018011 11 1 0.000003897 -0.000026351 -0.000000769 12 1 -0.000011721 -0.000032818 0.000003230 13 1 0.000020325 0.000100098 0.000084812 14 35 -0.000005527 0.000173983 -0.000046146 15 1 -0.000091049 0.000096143 -0.000068966 16 6 0.000024225 -0.000133425 -0.000129309 17 6 0.000073229 0.000067815 0.000083347 18 6 -0.000033425 -0.000012688 0.000041040 19 6 0.000002046 0.000001678 0.000013863 20 6 0.000016948 0.000022344 -0.000094901 21 6 -0.000015869 0.000013699 0.000093788 22 1 0.000098940 0.000002725 0.000018575 23 1 -0.000024436 0.000010350 0.000019219 24 1 -0.000015118 0.000014897 0.000009559 25 1 -0.000002218 -0.000006512 -0.000011562 26 1 -0.000011210 -0.000010550 -0.000010584 27 1 -0.000021845 0.000111119 0.000090357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400840 RMS 0.000089738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279639 RMS 0.000060331 Search for a local minimum. Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.08D-05 DEPred=-1.19D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 1.2923D+00 1.5801D-01 Trust test= 9.04D-01 RLast= 5.27D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00342 0.01157 0.01680 0.01824 0.01935 Eigenvalues --- 0.01991 0.02026 0.02050 0.02057 0.02082 Eigenvalues --- 0.02105 0.02110 0.02115 0.02124 0.02129 Eigenvalues --- 0.02131 0.02141 0.02156 0.02185 0.02224 Eigenvalues --- 0.02273 0.02535 0.03393 0.04898 0.08848 Eigenvalues --- 0.11424 0.12896 0.15883 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16058 0.16088 0.16893 0.18413 0.21869 Eigenvalues --- 0.21998 0.22016 0.22046 0.22297 0.23513 Eigenvalues --- 0.23729 0.25314 0.26997 0.31235 0.33551 Eigenvalues --- 0.34823 0.35051 0.35096 0.35166 0.35202 Eigenvalues --- 0.35208 0.35421 0.35472 0.35564 0.35782 Eigenvalues --- 0.35860 0.36141 0.39286 0.40619 0.41637 Eigenvalues --- 0.41731 0.43679 0.44263 0.45307 0.45515 Eigenvalues --- 0.45993 0.46186 0.46697 0.47465 0.48761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.90515164D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66272 -0.87998 0.28677 -0.21727 0.27709 RFO-DIIS coefs: 0.23505 -0.60549 0.05658 0.24052 -0.05599 Iteration 1 RMS(Cart)= 0.00540106 RMS(Int)= 0.00001678 Iteration 2 RMS(Cart)= 0.00001443 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78891 0.00005 -0.00070 0.00051 -0.00020 2.78871 R2 5.01128 -0.00002 -0.00198 -0.00045 -0.00240 5.00888 R3 2.63534 -0.00007 0.00031 0.00002 0.00033 2.63567 R4 2.05510 -0.00001 0.00005 -0.00006 -0.00001 2.05509 R5 2.83132 -0.00005 0.00017 -0.00049 -0.00032 2.83099 R6 3.85184 0.00016 0.00081 0.00046 0.00124 3.85309 R7 2.05174 -0.00001 0.00002 -0.00003 -0.00001 2.05173 R8 2.65346 0.00004 0.00008 -0.00017 -0.00009 2.65338 R9 2.64936 0.00003 0.00016 0.00004 0.00020 2.64956 R10 2.63018 -0.00001 0.00019 -0.00015 0.00004 2.63022 R11 2.05255 0.00002 -0.00012 0.00013 0.00001 2.05256 R12 2.64400 0.00004 -0.00001 0.00004 0.00003 2.64403 R13 2.05178 -0.00003 -0.00004 -0.00002 -0.00006 2.05173 R14 2.63808 -0.00003 0.00001 0.00001 0.00002 2.63810 R15 2.05223 0.00001 0.00001 -0.00000 0.00001 2.05224 R16 2.63642 0.00004 -0.00006 0.00001 -0.00005 2.63636 R17 2.05175 -0.00001 -0.00000 -0.00003 -0.00003 2.05172 R18 2.05293 -0.00000 -0.00004 -0.00004 -0.00008 2.05284 R19 2.70792 -0.00009 -0.00044 0.00012 -0.00032 2.70760 R20 2.70622 -0.00007 -0.00026 0.00007 -0.00019 2.70603 R21 2.60848 0.00003 0.00005 0.00003 0.00008 2.60856 R22 2.05084 -0.00001 0.00003 -0.00006 -0.00002 2.05082 R23 2.65252 0.00001 0.00006 -0.00004 0.00001 2.65254 R24 2.04864 0.00001 0.00003 0.00001 0.00003 2.04867 R25 2.66078 -0.00003 -0.00011 -0.00005 -0.00017 2.66062 R26 2.05186 -0.00000 0.00001 -0.00002 -0.00002 2.05185 R27 2.60493 0.00001 0.00011 0.00000 0.00011 2.60504 R28 2.04868 0.00002 0.00004 0.00001 0.00005 2.04873 R29 2.04760 -0.00001 0.00007 -0.00014 -0.00008 2.04752 A1 2.23182 -0.00012 -0.00071 0.00082 0.00009 2.23191 A2 2.00870 -0.00002 0.00164 -0.00158 0.00000 2.00870 A3 2.15254 -0.00004 0.00252 0.00033 0.00280 2.15534 A4 1.69037 -0.00009 -0.00226 -0.00177 -0.00392 1.68644 A5 2.04228 0.00014 -0.00087 0.00078 -0.00008 2.04220 A6 2.00715 0.00028 0.00229 -0.00093 0.00136 2.00851 A7 1.99786 -0.00018 -0.00028 0.00021 -0.00005 1.99781 A8 1.96754 -0.00006 0.00023 -0.00006 0.00013 1.96767 A9 1.95720 -0.00002 -0.00039 0.00101 0.00062 1.95782 A10 1.82052 0.00003 -0.00128 0.00019 -0.00107 1.81945 A11 2.13205 0.00024 0.00138 -0.00047 0.00091 2.13296 A12 2.06108 -0.00021 -0.00116 0.00022 -0.00093 2.06015 A13 2.08934 -0.00003 -0.00025 0.00023 -0.00002 2.08932 A14 2.09404 0.00001 -0.00004 -0.00003 -0.00007 2.09397 A15 2.09811 0.00004 0.00028 -0.00006 0.00022 2.09833 A16 2.09055 -0.00005 -0.00024 0.00008 -0.00016 2.09039 A17 2.09732 -0.00000 0.00018 -0.00011 0.00007 2.09739 A18 2.08858 0.00001 -0.00010 0.00003 -0.00007 2.08851 A19 2.09727 -0.00000 -0.00008 0.00008 0.00000 2.09727 A20 2.09483 0.00001 -0.00011 0.00015 0.00004 2.09486 A21 2.09322 0.00000 0.00017 -0.00011 0.00006 2.09329 A22 2.09512 -0.00002 -0.00006 -0.00004 -0.00010 2.09502 A23 2.09509 -0.00001 -0.00006 -0.00006 -0.00012 2.09497 A24 2.09924 0.00002 -0.00011 0.00021 0.00009 2.09933 A25 2.08885 -0.00001 0.00017 -0.00014 0.00002 2.08888 A26 2.09574 0.00002 0.00028 -0.00019 0.00010 2.09584 A27 2.09389 -0.00004 -0.00051 0.00019 -0.00031 2.09358 A28 2.09355 0.00003 0.00022 -0.00001 0.00021 2.09376 A29 2.04746 0.00010 0.00028 -0.00013 0.00016 2.04762 A30 2.15570 -0.00020 -0.00056 0.00015 -0.00041 2.15529 A31 2.07979 0.00010 0.00029 0.00000 0.00029 2.08009 A32 2.10039 -0.00008 -0.00025 -0.00002 -0.00027 2.10012 A33 2.07618 0.00005 0.00021 0.00002 0.00023 2.07641 A34 2.10660 0.00002 0.00004 -0.00001 0.00003 2.10664 A35 2.08221 0.00002 0.00016 -0.00002 0.00014 2.08235 A36 2.10324 -0.00000 -0.00018 0.00013 -0.00005 2.10319 A37 2.09774 -0.00002 0.00002 -0.00011 -0.00009 2.09765 A38 2.12112 0.00000 -0.00008 0.00004 -0.00003 2.12109 A39 2.08216 0.00001 0.00001 0.00001 0.00002 2.08218 A40 2.07990 -0.00001 0.00007 -0.00005 0.00001 2.07992 A41 2.09227 -0.00002 -0.00010 0.00005 -0.00005 2.09222 A42 2.09171 0.00002 0.00015 -0.00001 0.00013 2.09184 A43 2.09920 -0.00001 -0.00004 -0.00004 -0.00008 2.09912 A44 2.09056 -0.00003 -0.00002 -0.00006 -0.00008 2.09049 A45 2.10232 -0.00007 -0.00004 -0.00011 -0.00015 2.10217 A46 2.09029 0.00010 0.00006 0.00017 0.00023 2.09052 D1 2.37990 -0.00005 -0.00499 0.00065 -0.00438 2.37552 D2 0.07614 -0.00012 -0.00649 -0.00013 -0.00666 0.06948 D3 -0.73059 -0.00005 -0.00469 -0.00007 -0.00475 -0.73534 D4 -3.03435 -0.00012 -0.00618 -0.00086 -0.00704 -3.04138 D5 -3.11325 -0.00004 -0.00242 -0.00049 -0.00291 -3.11616 D6 0.00533 -0.00002 -0.00193 0.00080 -0.00112 0.00422 D7 2.08600 -0.00006 -0.00454 -0.00136 -0.00595 2.08005 D8 -1.07860 -0.00004 -0.00404 -0.00007 -0.00416 -1.08276 D9 -0.00328 -0.00004 -0.00277 0.00021 -0.00253 -0.00580 D10 3.11531 -0.00002 -0.00228 0.00150 -0.00074 3.11457 D11 0.97376 0.00003 -0.00146 -0.00100 -0.00246 0.97130 D12 -2.12712 0.00005 -0.00070 -0.00043 -0.00112 -2.12824 D13 -0.93809 0.00001 -0.00173 0.00030 -0.00141 -0.93950 D14 2.24422 0.00003 -0.00097 0.00087 -0.00008 2.24414 D15 -2.98658 0.00002 0.00004 -0.00058 -0.00055 -2.98714 D16 0.19573 0.00004 0.00080 -0.00001 0.00078 0.19651 D17 -3.09621 0.00007 0.00164 0.00077 0.00243 -3.09378 D18 0.07874 0.00009 0.00189 0.00097 0.00287 0.08161 D19 0.00403 0.00004 0.00086 0.00019 0.00105 0.00508 D20 -3.10421 0.00007 0.00111 0.00039 0.00150 -3.10271 D21 3.09592 -0.00006 -0.00135 -0.00086 -0.00219 3.09372 D22 -0.04175 -0.00004 -0.00114 -0.00083 -0.00195 -0.04370 D23 -0.00599 -0.00005 -0.00063 -0.00029 -0.00092 -0.00691 D24 3.13953 -0.00003 -0.00042 -0.00025 -0.00067 3.13886 D25 0.00118 -0.00001 -0.00051 0.00012 -0.00039 0.00080 D26 -3.13342 -0.00001 -0.00027 -0.00018 -0.00045 -3.13387 D27 3.10957 -0.00003 -0.00076 -0.00008 -0.00082 3.10874 D28 -0.02503 -0.00003 -0.00051 -0.00039 -0.00089 -0.02592 D29 -0.00446 -0.00002 -0.00008 -0.00034 -0.00042 -0.00488 D30 -3.13963 -0.00001 0.00005 -0.00050 -0.00045 -3.14008 D31 3.13010 -0.00002 -0.00032 -0.00003 -0.00035 3.12975 D32 -0.00506 -0.00001 -0.00020 -0.00019 -0.00038 -0.00545 D33 0.00250 0.00002 0.00031 0.00024 0.00055 0.00305 D34 -3.13489 0.00001 -0.00002 0.00015 0.00013 -3.13476 D35 3.13765 0.00001 0.00019 0.00040 0.00059 3.13824 D36 0.00026 -0.00000 -0.00014 0.00031 0.00017 0.00043 D37 0.00273 0.00002 0.00004 0.00007 0.00012 0.00285 D38 3.14040 -0.00000 -0.00017 0.00004 -0.00013 3.14028 D39 3.14015 0.00003 0.00037 0.00016 0.00053 3.14068 D40 -0.00537 0.00000 0.00015 0.00013 0.00029 -0.00508 D41 3.11230 0.00003 0.00151 0.00091 0.00242 3.11472 D42 -0.02342 0.00001 0.00070 0.00108 0.00177 -0.02164 D43 -0.00732 0.00002 0.00105 -0.00033 0.00072 -0.00660 D44 3.14014 0.00000 0.00023 -0.00016 0.00007 3.14022 D45 -3.11412 -0.00004 -0.00132 -0.00113 -0.00244 -3.11657 D46 0.03230 -0.00005 -0.00189 -0.00109 -0.00298 0.02932 D47 0.00406 -0.00002 -0.00081 0.00019 -0.00062 0.00344 D48 -3.13270 -0.00003 -0.00138 0.00022 -0.00116 -3.13386 D49 0.00529 -0.00000 -0.00042 0.00020 -0.00022 0.00507 D50 -3.13668 -0.00001 -0.00087 0.00039 -0.00047 -3.13716 D51 3.14090 0.00002 0.00040 0.00004 0.00044 3.14135 D52 -0.00107 0.00001 -0.00004 0.00023 0.00019 -0.00088 D53 -0.00002 -0.00001 -0.00045 0.00006 -0.00039 -0.00042 D54 3.14127 -0.00001 -0.00031 -0.00018 -0.00049 3.14078 D55 -3.14124 -0.00000 -0.00001 -0.00013 -0.00014 -3.14138 D56 0.00005 -0.00000 0.00013 -0.00037 -0.00023 -0.00018 D57 -0.00322 0.00001 0.00068 -0.00020 0.00049 -0.00273 D58 3.13970 0.00001 0.00056 -0.00019 0.00038 3.14008 D59 3.13867 0.00001 0.00054 0.00004 0.00058 3.13925 D60 -0.00160 0.00001 0.00042 0.00005 0.00047 -0.00112 D61 0.00109 0.00001 -0.00003 0.00007 0.00003 0.00112 D62 3.13789 0.00002 0.00052 0.00003 0.00056 3.13845 D63 3.14135 0.00001 0.00009 0.00006 0.00014 3.14149 D64 -0.00504 0.00002 0.00065 0.00002 0.00067 -0.00437 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.018738 0.001800 NO RMS Displacement 0.005403 0.001200 NO Predicted change in Energy=-1.596150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037319 0.160219 0.045020 2 6 0 -0.099603 0.313976 1.511388 3 6 0 1.206352 0.139024 2.224247 4 6 0 2.342832 0.897695 1.901225 5 6 0 3.548108 0.657408 2.554550 6 6 0 3.631207 -0.339585 3.532688 7 6 0 2.502330 -1.092754 3.860176 8 6 0 1.291253 -0.854509 3.209912 9 1 0 0.413819 -1.442086 3.464760 10 1 0 2.560548 -1.863122 4.623025 11 1 0 4.573204 -0.522890 4.041056 12 1 0 4.421909 1.251923 2.305901 13 1 0 2.277799 1.693590 1.164958 14 35 0 -0.747541 2.247245 1.516585 15 1 0 -0.903707 -0.238606 1.987705 16 6 0 -0.919985 -0.534913 -0.781406 17 6 0 -0.623847 -0.564085 -2.182967 18 6 0 -1.438212 -1.260606 -3.053110 19 6 0 -2.562553 -1.934666 -2.551346 20 6 0 -2.879749 -1.917731 -1.179709 21 6 0 -2.074558 -1.229900 -0.297160 22 1 0 -2.321768 -1.215478 0.757665 23 1 0 -3.755771 -2.446745 -0.821807 24 1 0 -3.203437 -2.481860 -3.236026 25 1 0 -1.214516 -1.287981 -4.113537 26 1 0 0.251294 -0.035129 -2.546417 27 1 0 0.820381 0.628919 -0.431783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475722 0.000000 3 C 2.509222 1.498097 0.000000 4 C 3.107167 2.541297 1.404106 0.000000 5 C 4.404568 3.809452 2.421083 1.391855 0.000000 6 C 5.086425 4.293220 2.796607 2.419183 1.399163 7 C 4.751334 3.777003 2.423448 2.797288 2.421029 8 C 3.579290 2.486930 1.402088 2.426665 2.794421 9 H 3.803358 2.676382 2.160299 3.411790 3.880738 10 H 5.639233 4.636641 3.405373 3.883002 3.406896 11 H 6.139370 5.379098 3.882605 3.401691 2.157227 12 H 5.117433 4.685624 3.403678 2.147511 1.085727 13 H 2.994204 2.770449 2.164894 1.086170 2.149028 14 Br 2.650584 2.038965 2.960250 3.394059 4.696546 15 H 2.164189 1.085729 2.156595 3.440738 4.576331 16 C 1.394735 2.578865 3.742919 4.460364 5.702112 17 C 2.415068 3.833286 4.823642 5.255340 6.429721 18 C 3.685058 5.010571 6.066562 6.595452 7.745192 19 C 4.184073 5.256265 6.427373 7.204891 8.374317 20 C 3.727900 4.466736 5.702050 6.685367 7.867234 21 C 2.489952 3.091091 4.358419 5.373350 6.580923 22 H 2.760274 2.800954 4.053784 5.247068 6.418095 23 H 4.623260 5.141298 6.370817 7.469481 8.624511 24 H 5.269739 6.323640 7.491986 8.280932 9.432345 25 H 4.558143 5.953913 6.932853 7.321835 8.422025 26 H 2.614767 4.087883 4.868439 5.002621 6.112974 27 H 1.087507 2.172895 2.728271 2.798753 4.044686 6 7 8 9 10 6 C 0.000000 7 C 1.396021 0.000000 8 C 2.417585 1.395103 0.000000 9 H 3.401721 2.154127 1.086317 0.000000 10 H 2.157848 1.085723 2.150651 2.475337 0.000000 11 H 1.086000 2.155454 3.401761 4.298549 2.487106 12 H 2.159425 3.405593 3.880116 4.966430 4.305489 13 H 3.401714 3.883082 3.412904 4.312305 4.968739 14 Br 5.470813 5.216289 4.079818 4.330740 6.122788 15 H 4.791932 3.979548 2.586692 2.316448 4.645968 16 C 6.273986 5.793764 4.574093 4.542237 6.564001 17 C 7.129137 6.824371 5.730191 5.808998 7.625574 18 C 8.361819 7.959244 6.843999 6.778317 8.676183 19 C 8.827367 8.213980 7.015030 6.730153 8.816058 20 C 8.190835 7.419420 6.147883 5.713573 7.954340 21 C 6.929369 6.184671 4.875361 4.515427 6.789211 22 H 6.626149 5.736947 4.381521 3.855276 6.260787 23 H 8.830017 7.932092 6.653001 6.063784 8.359587 24 H 9.854805 9.210943 8.025000 7.685454 9.765810 25 H 9.101936 8.799611 7.752398 7.752794 9.534643 26 H 6.962186 6.872421 5.906625 6.175775 7.750814 27 H 4.955378 4.920774 3.960330 4.431411 5.898265 11 12 13 14 15 11 H 0.000000 12 H 2.486688 0.000000 13 H 4.295766 2.468609 0.000000 14 Br 6.508220 5.323242 3.095618 0.000000 15 H 5.856076 5.539415 3.812121 2.534915 0.000000 16 C 7.309679 6.423401 4.356648 3.612603 2.784966 17 C 8.108606 6.993388 4.972448 4.648177 4.192703 18 C 9.327837 8.329035 6.350441 5.802082 5.171073 19 C 9.816919 9.084597 7.099589 6.109886 5.121658 20 C 9.205893 8.689672 6.718586 5.400308 4.093496 21 C 7.969487 7.425595 5.443123 4.140191 2.752120 22 H 7.668179 7.345903 5.457525 3.878737 2.116170 23 H 9.834657 9.504586 7.582452 6.045748 4.572035 24 H 10.829111 10.139033 8.176001 7.140250 6.132562 25 H 10.028981 8.912328 6.996323 6.664395 6.198625 26 H 7.893771 6.526525 4.568315 4.766013 4.683342 27 H 5.951187 4.566623 2.409807 2.978841 3.094996 16 17 18 19 20 16 C 0.000000 17 C 1.432802 0.000000 18 C 2.440457 1.380392 0.000000 19 C 2.791062 2.402661 1.403662 0.000000 20 C 2.431358 2.815667 2.453462 1.407938 0.000000 21 C 1.431971 2.470656 2.828629 2.411678 1.378527 22 H 2.190183 3.457537 3.912124 3.394814 2.134928 23 H 3.420295 3.899502 3.428807 2.162707 1.084142 24 H 3.876844 3.382467 2.154284 1.085790 2.156724 25 H 3.428842 2.144765 1.084111 2.162371 3.431754 26 H 2.176452 1.085247 2.147780 3.394996 3.900706 27 H 2.122644 2.564312 3.942449 4.744340 4.553656 21 22 23 24 25 21 C 0.000000 22 H 1.083502 0.000000 23 H 2.140664 2.463152 0.000000 24 H 3.388024 4.281429 2.476845 0.000000 25 H 3.912516 4.995986 4.316966 2.480157 0.000000 26 H 3.449090 4.350957 4.984650 4.289197 2.484773 27 H 3.442965 3.832713 5.527477 5.807912 4.622838 26 27 26 H 0.000000 27 H 2.288340 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632385 -0.101590 -0.511694 2 6 0 0.430421 0.228475 0.457459 3 6 0 1.751650 -0.428794 0.199298 4 6 0 2.425650 -0.298667 -1.025572 5 6 0 3.623437 -0.975764 -1.235582 6 6 0 4.158216 -1.787422 -0.229163 7 6 0 3.493648 -1.915551 0.991823 8 6 0 2.293871 -1.237333 1.208313 9 1 0 1.777048 -1.338813 2.158408 10 1 0 3.908132 -2.539241 1.777958 11 1 0 5.093767 -2.312878 -0.396605 12 1 0 4.144037 -0.865803 -2.181990 13 1 0 2.032028 0.353733 -1.799653 14 35 0 0.463698 2.234506 0.093991 15 1 0 0.130238 0.150392 1.497939 16 6 0 -1.964573 -0.418463 -0.246827 17 6 0 -2.800432 -0.734900 -1.366705 18 6 0 -4.120684 -1.088416 -1.173204 19 6 0 -4.637148 -1.128630 0.131370 20 6 0 -3.839494 -0.817046 1.248936 21 6 0 -2.518144 -0.465753 1.072970 22 1 0 -1.906520 -0.223433 1.933883 23 1 0 -4.266832 -0.855512 2.244560 24 1 0 -5.675859 -1.405982 0.283340 25 1 0 -4.754562 -1.332380 -2.018176 26 1 0 -2.377716 -0.696722 -2.365512 27 1 0 -0.317389 -0.121943 -1.552383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6700315 0.2673783 0.2211381 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.8376169593 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001374 -0.000092 0.000057 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14999088. Iteration 1 A*A^-1 deviation from unit magnitude is 1.25D-14 for 717. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1177 509. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 717. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1929 351. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22059980 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146071 -0.000188559 -0.000209983 2 6 0.000187036 -0.000176837 0.000068257 3 6 -0.000123412 0.000014515 -0.000013615 4 6 0.000035899 -0.000039991 0.000013299 5 6 0.000008537 0.000036802 -0.000040724 6 6 -0.000027807 -0.000031417 0.000009571 7 6 0.000060740 0.000000853 0.000007910 8 6 -0.000034664 0.000005763 -0.000018887 9 1 -0.000029691 0.000000013 0.000016367 10 1 -0.000010927 0.000003713 -0.000000726 11 1 0.000003014 -0.000009405 -0.000001427 12 1 0.000001603 -0.000017882 0.000007274 13 1 0.000007523 0.000059873 0.000040746 14 35 0.000002519 0.000157428 -0.000017902 15 1 -0.000008445 0.000041290 -0.000029865 16 6 0.000044935 0.000040664 0.000050358 17 6 0.000021412 0.000008874 -0.000005988 18 6 -0.000003620 0.000001572 0.000007604 19 6 0.000009167 0.000014982 -0.000006360 20 6 0.000004947 0.000020996 -0.000007022 21 6 -0.000031752 -0.000009688 0.000025863 22 1 0.000042599 0.000015351 0.000008607 23 1 -0.000011089 0.000011808 0.000005621 24 1 -0.000007393 0.000003538 0.000004025 25 1 -0.000001008 -0.000007962 -0.000001787 26 1 -0.000003760 -0.000010989 -0.000002458 27 1 0.000009708 0.000054694 0.000091242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209983 RMS 0.000056581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123694 RMS 0.000030809 Search for a local minimum. Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.64D-06 DEPred=-1.60D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.2923D+00 5.2978D-02 Trust test= 1.03D+00 RLast= 1.77D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00306 0.01036 0.01576 0.01818 0.01934 Eigenvalues --- 0.01955 0.02016 0.02025 0.02050 0.02060 Eigenvalues --- 0.02090 0.02109 0.02113 0.02120 0.02127 Eigenvalues --- 0.02130 0.02141 0.02142 0.02161 0.02198 Eigenvalues --- 0.02226 0.02412 0.03192 0.04802 0.08809 Eigenvalues --- 0.11609 0.13040 0.15753 0.15915 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16017 0.16119 0.16252 0.18220 0.21969 Eigenvalues --- 0.21991 0.22004 0.22048 0.23148 0.23445 Eigenvalues --- 0.23711 0.25181 0.26434 0.31472 0.33890 Eigenvalues --- 0.34826 0.35051 0.35075 0.35156 0.35202 Eigenvalues --- 0.35207 0.35416 0.35473 0.35565 0.35781 Eigenvalues --- 0.35883 0.36141 0.39360 0.40600 0.41634 Eigenvalues --- 0.41768 0.43696 0.44259 0.45330 0.45508 Eigenvalues --- 0.45936 0.46215 0.46699 0.47474 0.48757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.34249807D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37307 -0.32627 0.03935 -0.12720 0.01100 RFO-DIIS coefs: 0.03832 0.23456 -0.55444 0.30487 0.00674 Iteration 1 RMS(Cart)= 0.00371712 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78871 0.00003 -0.00010 0.00026 0.00016 2.78887 R2 5.00888 0.00003 0.00179 -0.00002 0.00178 5.01065 R3 2.63567 -0.00012 -0.00007 -0.00016 -0.00024 2.63543 R4 2.05509 -0.00001 0.00003 0.00001 0.00003 2.05512 R5 2.83099 -0.00010 0.00014 -0.00027 -0.00012 2.83087 R6 3.85309 0.00011 -0.00020 0.00051 0.00030 3.85339 R7 2.05173 -0.00002 -0.00002 -0.00001 -0.00003 2.05170 R8 2.65338 0.00004 -0.00007 0.00007 0.00000 2.65338 R9 2.64956 -0.00000 0.00003 -0.00005 -0.00002 2.64955 R10 2.63022 -0.00002 0.00001 -0.00003 -0.00001 2.63021 R11 2.05256 0.00002 0.00005 -0.00005 -0.00000 2.05256 R12 2.64403 0.00001 0.00003 -0.00002 0.00001 2.64404 R13 2.05173 -0.00001 -0.00003 0.00001 -0.00002 2.05171 R14 2.63810 -0.00001 0.00000 -0.00002 -0.00002 2.63808 R15 2.05224 0.00000 0.00000 0.00001 0.00001 2.05225 R16 2.63636 0.00005 0.00001 0.00008 0.00009 2.63645 R17 2.05172 -0.00001 -0.00002 -0.00000 -0.00002 2.05170 R18 2.05284 0.00003 -0.00002 0.00005 0.00003 2.05287 R19 2.70760 0.00000 -0.00005 0.00007 0.00002 2.70762 R20 2.70603 -0.00002 0.00001 -0.00000 0.00001 2.70604 R21 2.60856 -0.00000 -0.00001 -0.00001 -0.00001 2.60855 R22 2.05082 -0.00001 -0.00001 -0.00001 -0.00002 2.05080 R23 2.65254 0.00000 0.00004 -0.00000 0.00004 2.65257 R24 2.04867 0.00000 0.00002 -0.00002 0.00001 2.04868 R25 2.66062 0.00001 -0.00004 0.00002 -0.00001 2.66060 R26 2.05185 0.00000 -0.00000 0.00000 0.00000 2.05185 R27 2.60504 -0.00001 0.00003 -0.00004 -0.00002 2.60502 R28 2.04873 0.00001 0.00003 -0.00002 0.00002 2.04875 R29 2.04752 -0.00000 -0.00003 0.00000 -0.00003 2.04749 A1 2.23191 -0.00005 0.00020 -0.00003 0.00018 2.23209 A2 2.00870 -0.00006 -0.00011 -0.00055 -0.00067 2.00802 A3 2.15534 -0.00002 0.00263 -0.00011 0.00251 2.15785 A4 1.68644 -0.00007 -0.00205 -0.00066 -0.00269 1.68376 A5 2.04220 0.00011 -0.00009 0.00059 0.00050 2.04270 A6 2.00851 0.00011 -0.00034 -0.00021 -0.00057 2.00793 A7 1.99781 -0.00008 -0.00025 0.00021 -0.00007 1.99774 A8 1.96767 -0.00005 -0.00003 0.00003 0.00000 1.96767 A9 1.95782 0.00000 0.00020 0.00008 0.00024 1.95806 A10 1.81945 0.00003 -0.00037 0.00017 -0.00018 1.81927 A11 2.13296 0.00000 0.00023 -0.00014 0.00009 2.13305 A12 2.06015 0.00000 -0.00030 0.00015 -0.00015 2.06000 A13 2.08932 -0.00001 0.00004 -0.00000 0.00004 2.08935 A14 2.09397 0.00002 -0.00003 0.00007 0.00004 2.09401 A15 2.09833 0.00001 -0.00007 -0.00007 -0.00014 2.09820 A16 2.09039 -0.00003 0.00008 -0.00001 0.00007 2.09046 A17 2.09739 -0.00001 0.00001 -0.00007 -0.00006 2.09733 A18 2.08851 0.00001 -0.00003 0.00009 0.00006 2.08857 A19 2.09727 0.00000 0.00002 -0.00002 -0.00000 2.09726 A20 2.09486 0.00001 0.00001 0.00002 0.00002 2.09489 A21 2.09329 -0.00001 0.00005 -0.00007 -0.00002 2.09327 A22 2.09502 -0.00000 -0.00006 0.00005 -0.00001 2.09501 A23 2.09497 0.00001 -0.00002 0.00006 0.00004 2.09501 A24 2.09933 -0.00000 0.00001 -0.00001 0.00001 2.09934 A25 2.08888 -0.00001 0.00001 -0.00005 -0.00004 2.08883 A26 2.09584 -0.00002 -0.00001 -0.00008 -0.00009 2.09575 A27 2.09358 0.00001 -0.00008 0.00005 -0.00003 2.09355 A28 2.09376 0.00001 0.00009 0.00003 0.00011 2.09388 A29 2.04762 0.00006 0.00008 0.00009 0.00017 2.04779 A30 2.15529 -0.00009 -0.00018 -0.00011 -0.00029 2.15500 A31 2.08009 0.00003 0.00012 0.00001 0.00013 2.08022 A32 2.10012 -0.00002 -0.00012 -0.00001 -0.00013 2.09999 A33 2.07641 0.00002 0.00008 0.00001 0.00009 2.07650 A34 2.10664 0.00001 0.00004 0.00000 0.00005 2.10668 A35 2.08235 -0.00000 0.00006 -0.00003 0.00003 2.08238 A36 2.10319 0.00000 -0.00001 0.00004 0.00003 2.10322 A37 2.09765 -0.00000 -0.00005 -0.00001 -0.00006 2.09759 A38 2.12109 0.00001 0.00002 0.00004 0.00006 2.12115 A39 2.08218 0.00000 -0.00002 0.00000 -0.00002 2.08217 A40 2.07992 -0.00001 -0.00000 -0.00004 -0.00005 2.07987 A41 2.09222 -0.00001 -0.00004 -0.00001 -0.00005 2.09217 A42 2.09184 0.00001 0.00004 0.00001 0.00005 2.09189 A43 2.09912 -0.00000 -0.00000 0.00000 -0.00000 2.09912 A44 2.09049 -0.00001 -0.00004 -0.00000 -0.00004 2.09045 A45 2.10217 -0.00004 -0.00013 -0.00008 -0.00021 2.10196 A46 2.09052 0.00005 0.00016 0.00008 0.00025 2.09077 D1 2.37552 0.00002 -0.00365 0.00023 -0.00341 2.37211 D2 0.06948 -0.00002 -0.00320 0.00011 -0.00311 0.06637 D3 -0.73534 0.00001 -0.00370 -0.00008 -0.00377 -0.73911 D4 -3.04138 -0.00003 -0.00325 -0.00020 -0.00347 -3.04485 D5 -3.11616 -0.00001 -0.00058 0.00011 -0.00047 -3.11663 D6 0.00422 -0.00000 0.00023 -0.00010 0.00012 0.00434 D7 2.08005 -0.00002 -0.00123 -0.00009 -0.00132 2.07874 D8 -1.08276 -0.00001 -0.00042 -0.00030 -0.00072 -1.08348 D9 -0.00580 -0.00000 -0.00054 0.00041 -0.00012 -0.00593 D10 3.11457 0.00000 0.00027 0.00020 0.00047 3.11504 D11 0.97130 0.00004 0.00418 -0.00011 0.00406 0.97536 D12 -2.12824 0.00004 0.00505 -0.00024 0.00480 -2.12344 D13 -0.93950 0.00005 0.00320 0.00036 0.00356 -0.93594 D14 2.24414 0.00004 0.00407 0.00023 0.00431 2.24845 D15 -2.98714 0.00004 0.00356 0.00007 0.00363 -2.98351 D16 0.19651 0.00003 0.00443 -0.00006 0.00437 0.20088 D17 -3.09378 0.00002 0.00128 -0.00025 0.00103 -3.09275 D18 0.08161 0.00004 0.00182 -0.00008 0.00175 0.08336 D19 0.00508 0.00002 0.00039 -0.00012 0.00027 0.00535 D20 -3.10271 0.00004 0.00093 0.00005 0.00099 -3.10173 D21 3.09372 -0.00002 -0.00125 0.00021 -0.00103 3.09269 D22 -0.04370 -0.00001 -0.00104 -0.00016 -0.00119 -0.04489 D23 -0.00691 -0.00002 -0.00040 0.00009 -0.00031 -0.00722 D24 3.13886 -0.00001 -0.00019 -0.00028 -0.00047 3.13839 D25 0.00080 -0.00000 -0.00007 0.00013 0.00006 0.00085 D26 -3.13387 0.00000 0.00001 0.00013 0.00014 -3.13373 D27 3.10874 -0.00002 -0.00062 -0.00005 -0.00067 3.10808 D28 -0.02592 -0.00002 -0.00054 -0.00005 -0.00058 -0.02650 D29 -0.00488 -0.00001 -0.00024 -0.00010 -0.00034 -0.00522 D30 -3.14008 -0.00000 -0.00011 -0.00000 -0.00011 -3.14019 D31 3.12975 -0.00002 -0.00032 -0.00010 -0.00042 3.12933 D32 -0.00545 -0.00001 -0.00020 -0.00001 -0.00020 -0.00565 D33 0.00305 0.00001 0.00023 0.00006 0.00029 0.00334 D34 -3.13476 0.00001 0.00011 0.00030 0.00041 -3.13435 D35 3.13824 -0.00000 0.00010 -0.00003 0.00007 3.13831 D36 0.00043 0.00000 -0.00002 0.00020 0.00018 0.00062 D37 0.00285 0.00001 0.00009 -0.00006 0.00003 0.00289 D38 3.14028 0.00000 -0.00012 0.00030 0.00019 3.14046 D39 3.14068 0.00001 0.00021 -0.00029 -0.00008 3.14060 D40 -0.00508 -0.00000 0.00000 0.00007 0.00008 -0.00500 D41 3.11472 0.00001 0.00102 -0.00026 0.00076 3.11549 D42 -0.02164 0.00000 0.00080 -0.00007 0.00073 -0.02091 D43 -0.00660 0.00001 0.00025 -0.00006 0.00020 -0.00640 D44 3.14022 0.00000 0.00004 0.00013 0.00017 3.14038 D45 -3.11657 -0.00001 -0.00109 0.00015 -0.00095 -3.11751 D46 0.02932 -0.00001 -0.00123 0.00011 -0.00112 0.02820 D47 0.00344 -0.00001 -0.00027 -0.00007 -0.00034 0.00310 D48 -3.13386 -0.00001 -0.00041 -0.00010 -0.00051 -3.13437 D49 0.00507 0.00000 -0.00002 0.00010 0.00008 0.00515 D50 -3.13716 -0.00000 -0.00019 0.00024 0.00005 -3.13711 D51 3.14135 0.00000 0.00020 -0.00009 0.00011 3.14145 D52 -0.00088 0.00000 0.00003 0.00005 0.00008 -0.00080 D53 -0.00042 -0.00000 -0.00021 -0.00001 -0.00022 -0.00064 D54 3.14078 -0.00000 -0.00022 0.00010 -0.00012 3.14066 D55 -3.14138 -0.00000 -0.00004 -0.00016 -0.00019 -3.14157 D56 -0.00018 -0.00000 -0.00005 -0.00004 -0.00009 -0.00027 D57 -0.00273 0.00000 0.00019 -0.00011 0.00008 -0.00266 D58 3.14008 0.00000 0.00013 0.00002 0.00015 3.14023 D59 3.13925 -0.00000 0.00020 -0.00023 -0.00002 3.13923 D60 -0.00112 0.00000 0.00015 -0.00010 0.00005 -0.00107 D61 0.00112 0.00000 0.00005 0.00015 0.00020 0.00132 D62 3.13845 0.00001 0.00019 0.00018 0.00037 3.13882 D63 3.14149 0.00000 0.00011 0.00002 0.00013 -3.14157 D64 -0.00437 0.00001 0.00025 0.00005 0.00030 -0.00407 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012634 0.001800 NO RMS Displacement 0.003718 0.001200 NO Predicted change in Energy=-1.120886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037705 0.162726 0.044767 2 6 0 -0.100334 0.318431 1.510998 3 6 0 1.205250 0.141421 2.223890 4 6 0 2.342118 0.900509 1.903216 5 6 0 3.547355 0.657459 2.555573 6 6 0 3.630007 -0.342826 3.530390 7 6 0 2.500680 -1.096205 3.855794 8 6 0 1.289579 -0.855163 3.206507 9 1 0 0.411688 -1.442755 3.459804 10 1 0 2.558479 -1.868866 4.616339 11 1 0 4.571993 -0.528390 4.037971 12 1 0 4.421430 1.252367 2.308877 13 1 0 2.277147 1.699252 1.170035 14 35 0 -0.744538 2.253119 1.514876 15 1 0 -0.905668 -0.232096 1.987584 16 6 0 -0.919204 -0.534516 -0.780913 17 6 0 -0.623199 -0.564733 -2.182492 18 6 0 -1.437222 -1.262727 -3.051763 19 6 0 -2.561015 -1.937092 -2.549131 20 6 0 -2.877926 -1.919259 -1.177446 21 6 0 -2.073007 -1.230109 -0.295694 22 1 0 -2.319548 -1.215106 0.759263 23 1 0 -3.753444 -2.448658 -0.818855 24 1 0 -3.201670 -2.485341 -3.233182 25 1 0 -1.213741 -1.291032 -4.112214 26 1 0 0.251444 -0.035437 -2.546611 27 1 0 0.819522 0.632380 -0.431989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475805 0.000000 3 C 2.508778 1.498031 0.000000 4 C 3.108329 2.541303 1.404107 0.000000 5 C 4.404721 3.809424 2.421108 1.391848 0.000000 6 C 5.085004 4.293093 2.796584 2.419139 1.399167 7 C 4.748919 3.776842 2.423420 2.797243 2.421041 8 C 3.576923 2.486751 1.402080 2.426683 2.794512 9 H 3.800263 2.676151 2.160287 3.411805 3.880843 10 H 5.636205 4.636453 3.405334 3.882949 3.406898 11 H 6.137803 5.378971 3.882588 3.401657 2.157226 12 H 5.118339 4.685637 3.403709 2.147534 1.085717 13 H 2.997612 2.770440 2.164812 1.086170 2.149064 14 Br 2.651524 2.039126 2.960345 3.392316 4.695693 15 H 2.164204 1.085715 2.156694 3.440643 4.576389 16 C 1.394610 2.578939 3.741530 4.460949 5.701149 17 C 2.415095 3.833436 4.822664 5.256714 6.429349 18 C 3.684978 5.010600 6.065213 6.596576 7.744375 19 C 4.183854 5.256138 6.425473 7.205282 8.372687 20 C 3.727643 4.466543 5.699809 6.685090 7.865059 21 C 2.489650 3.090882 4.356188 5.372901 6.578838 22 H 2.759662 2.800313 4.050864 5.245530 6.415121 23 H 4.622974 5.141032 6.368317 7.468766 8.621856 24 H 5.269524 6.323501 7.490024 8.281313 9.430600 25 H 4.558176 5.954038 6.931787 7.323414 8.421642 26 H 2.614980 4.088174 4.868132 5.004785 6.113544 27 H 1.087524 2.172532 2.728281 2.800602 4.045643 6 7 8 9 10 6 C 0.000000 7 C 1.396012 0.000000 8 C 2.417643 1.395149 0.000000 9 H 3.401824 2.154250 1.086332 0.000000 10 H 2.157836 1.085714 2.150658 2.475451 0.000000 11 H 1.086006 2.155444 3.401816 4.298660 2.487091 12 H 2.159417 3.405587 3.880195 4.966523 4.305469 13 H 3.401703 3.883020 3.412850 4.312214 4.968664 14 Br 5.471551 5.218171 4.081748 4.333484 6.125338 15 H 4.792166 3.979962 2.587101 2.317013 4.646470 16 C 6.270519 5.788796 4.569580 4.536503 6.557828 17 C 7.125730 6.819236 5.725765 5.803225 7.618920 18 C 8.357498 7.952933 6.838677 6.771365 8.667919 19 C 8.822189 8.206760 7.008924 6.722249 8.806693 20 C 8.185479 7.412175 6.141616 5.705498 7.945124 21 C 6.924635 6.178300 4.869598 4.508070 6.781353 22 H 6.620968 5.730378 4.375426 3.847648 6.252966 23 H 8.824161 7.924364 6.646416 6.055336 8.349723 24 H 9.849269 9.203264 8.018628 7.677201 9.755734 25 H 9.097824 8.793409 7.747276 7.745999 9.526342 26 H 6.959822 6.868412 5.903224 6.171163 7.745433 27 H 4.954826 4.919286 3.958837 4.429285 5.896255 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 4.295784 2.468728 0.000000 14 Br 6.509094 5.321576 3.091321 0.000000 15 H 5.856333 5.539389 3.811666 2.534899 0.000000 16 C 7.305815 6.423561 4.360342 3.615531 2.784999 17 C 8.104659 6.994464 4.977657 4.650327 4.192847 18 C 9.322781 8.329824 6.355583 5.804755 5.171051 19 C 9.810920 9.084461 7.103732 6.113396 5.121422 20 C 9.199804 8.688744 6.721538 5.404506 4.093133 21 C 7.964238 7.424567 5.445490 4.144378 2.751739 22 H 7.662560 7.343739 5.458188 3.883322 2.115216 23 H 9.827974 9.503097 7.584779 6.050332 4.571551 24 H 10.822622 10.138863 8.180255 7.143848 6.132303 25 H 10.024064 8.913723 7.002161 6.666732 6.198693 26 H 7.890936 6.528628 4.574503 4.767090 4.683643 27 H 5.950543 4.568421 2.414408 2.977140 3.094823 16 17 18 19 20 16 C 0.000000 17 C 1.432813 0.000000 18 C 2.440367 1.380385 0.000000 19 C 2.790942 2.402692 1.403680 0.000000 20 C 2.431325 2.815786 2.453513 1.407930 0.000000 21 C 1.431974 2.470764 2.828640 2.411629 1.378517 22 H 2.190048 3.457529 3.912120 3.394855 2.135056 23 H 3.420277 3.899629 3.428876 2.162738 1.084150 24 H 3.876724 3.382484 2.154292 1.085791 2.156689 25 H 3.428795 2.144780 1.084114 2.162353 3.431770 26 H 2.176508 1.085237 2.147793 3.395030 3.900815 27 H 2.122867 2.564914 3.943037 4.744735 4.553866 21 22 23 24 25 21 C 0.000000 22 H 1.083486 0.000000 23 H 2.140660 2.463365 0.000000 24 H 3.387968 4.281502 2.476848 0.000000 25 H 3.912529 4.995985 4.316990 2.480107 0.000000 26 H 3.449195 4.350911 4.984767 4.289220 2.484834 27 H 3.442988 3.832238 5.527610 5.808343 4.623606 26 27 26 H 0.000000 27 H 2.289175 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632662 -0.098204 -0.511755 2 6 0 0.430233 0.230170 0.458000 3 6 0 1.750349 -0.429021 0.199431 4 6 0 2.426869 -0.295466 -1.023679 5 6 0 3.622837 -0.975415 -1.234797 6 6 0 4.153230 -1.793427 -0.231200 7 6 0 3.486344 -1.924740 0.988172 8 6 0 2.288361 -1.243628 1.205804 9 1 0 1.769748 -1.347398 2.154692 10 1 0 3.897641 -2.553083 1.772261 11 1 0 5.087329 -2.321203 -0.399489 12 1 0 4.145492 -0.862715 -2.179737 13 1 0 2.036921 0.362274 -1.795096 14 35 0 0.466913 2.236656 0.096474 15 1 0 0.129559 0.151761 1.498300 16 6 0 -1.964363 -0.417132 -0.247572 17 6 0 -2.800467 -0.730625 -1.368111 18 6 0 -4.120531 -1.085055 -1.175048 19 6 0 -4.636501 -1.129006 0.129621 20 6 0 -3.838520 -0.820526 1.247805 21 6 0 -2.517301 -0.468528 1.072340 22 1 0 -1.905088 -0.228886 1.933565 23 1 0 -4.265447 -0.861988 2.243494 24 1 0 -5.675106 -1.406973 0.281193 25 1 0 -4.754712 -1.326872 -2.020413 26 1 0 -2.378152 -0.689478 -2.366958 27 1 0 -0.317419 -0.114774 -1.552455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6687283 0.2676317 0.2211340 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.7864733768 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000887 0.000092 0.000392 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15012507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 714. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1926 359. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 714. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2229 2107. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22059988 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032356 -0.000090387 -0.000117600 2 6 0.000053547 -0.000053257 0.000020417 3 6 -0.000063346 -0.000011332 -0.000006413 4 6 0.000034019 -0.000003357 0.000016558 5 6 -0.000006314 0.000018268 -0.000029132 6 6 -0.000016587 -0.000024885 0.000014779 7 6 0.000015131 -0.000000192 0.000000193 8 6 -0.000002218 0.000002281 0.000010897 9 1 -0.000008819 -0.000006592 0.000009657 10 1 -0.000007481 -0.000002478 0.000002220 11 1 -0.000001074 -0.000008507 -0.000000020 12 1 0.000004233 -0.000012979 0.000001946 13 1 0.000014339 0.000028628 0.000005401 14 35 -0.000001304 0.000066400 -0.000011215 15 1 0.000006594 0.000018836 -0.000007172 16 6 0.000019626 0.000055128 0.000048458 17 6 0.000001565 -0.000015319 -0.000013488 18 6 0.000000118 0.000005628 -0.000000261 19 6 0.000005857 0.000008156 -0.000004770 20 6 -0.000003421 0.000012737 0.000011538 21 6 -0.000020149 -0.000008261 0.000001356 22 1 0.000010849 0.000011875 0.000000144 23 1 -0.000006719 0.000012017 -0.000001284 24 1 -0.000005480 0.000004499 0.000001425 25 1 -0.000001227 -0.000003134 0.000000355 26 1 -0.000000059 -0.000005907 0.000001427 27 1 0.000010675 0.000002135 0.000044584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117600 RMS 0.000025786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057738 RMS 0.000014415 Search for a local minimum. Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -8.08D-08 DEPred=-1.12D-06 R= 7.21D-02 Trust test= 7.21D-02 RLast= 1.36D-02 DXMaxT set to 3.84D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00340 0.00865 0.01570 0.01820 0.01920 Eigenvalues --- 0.01966 0.02013 0.02047 0.02051 0.02061 Eigenvalues --- 0.02091 0.02109 0.02113 0.02125 0.02128 Eigenvalues --- 0.02132 0.02143 0.02152 0.02162 0.02197 Eigenvalues --- 0.02225 0.02387 0.03080 0.04741 0.08716 Eigenvalues --- 0.11895 0.13092 0.14488 0.15885 0.15980 Eigenvalues --- 0.15990 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16016 0.16044 0.16231 0.18152 0.21981 Eigenvalues --- 0.21984 0.22010 0.22048 0.22963 0.23698 Eigenvalues --- 0.23790 0.25091 0.27283 0.31371 0.33563 Eigenvalues --- 0.34824 0.35054 0.35069 0.35157 0.35202 Eigenvalues --- 0.35208 0.35420 0.35473 0.35567 0.35780 Eigenvalues --- 0.35889 0.36137 0.39396 0.40597 0.41634 Eigenvalues --- 0.41764 0.43694 0.44263 0.45297 0.45499 Eigenvalues --- 0.45876 0.46191 0.46701 0.47531 0.48756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.41355410D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86291 -0.95780 -0.11257 0.27149 -0.05657 RFO-DIIS coefs: 0.03234 -0.07380 0.02484 0.00915 0.00000 Iteration 1 RMS(Cart)= 0.00356574 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78887 0.00002 0.00039 -0.00003 0.00036 2.78923 R2 5.01065 0.00001 0.00264 -0.00033 0.00230 5.01295 R3 2.63543 -0.00006 -0.00037 0.00004 -0.00032 2.63511 R4 2.05512 -0.00001 0.00001 -0.00001 0.00000 2.05512 R5 2.83087 -0.00002 -0.00006 0.00015 0.00009 2.83096 R6 3.85339 0.00005 -0.00017 0.00000 -0.00016 3.85323 R7 2.05170 -0.00001 -0.00001 -0.00003 -0.00003 2.05167 R8 2.65338 0.00004 0.00002 0.00009 0.00012 2.65349 R9 2.64955 0.00002 -0.00009 0.00010 0.00001 2.64956 R10 2.63021 -0.00002 -0.00006 -0.00001 -0.00007 2.63014 R11 2.05256 0.00002 -0.00000 0.00006 0.00005 2.05262 R12 2.64404 0.00002 0.00000 0.00006 0.00007 2.64411 R13 2.05171 -0.00000 0.00001 -0.00002 -0.00001 2.05170 R14 2.63808 -0.00001 -0.00003 -0.00004 -0.00007 2.63801 R15 2.05225 -0.00000 0.00001 -0.00000 0.00000 2.05226 R16 2.63645 0.00001 0.00010 -0.00004 0.00007 2.63652 R17 2.05170 -0.00000 -0.00001 0.00001 0.00000 2.05170 R18 2.05287 0.00001 0.00005 -0.00001 0.00003 2.05290 R19 2.70762 0.00001 0.00017 -0.00006 0.00011 2.70773 R20 2.70604 0.00000 0.00009 0.00002 0.00011 2.70615 R21 2.60855 -0.00001 -0.00004 -0.00000 -0.00004 2.60851 R22 2.05080 -0.00000 -0.00002 0.00000 -0.00002 2.05078 R23 2.65257 -0.00000 0.00003 -0.00001 0.00002 2.65259 R24 2.04868 -0.00000 -0.00002 0.00002 -0.00000 2.04868 R25 2.66060 0.00001 0.00004 0.00000 0.00004 2.66064 R26 2.05185 0.00000 -0.00000 0.00001 0.00001 2.05185 R27 2.60502 -0.00001 -0.00008 0.00003 -0.00005 2.60497 R28 2.04875 -0.00000 -0.00001 0.00001 0.00000 2.04875 R29 2.04749 -0.00000 -0.00002 -0.00000 -0.00002 2.04747 A1 2.23209 -0.00002 0.00014 -0.00011 0.00004 2.23213 A2 2.00802 -0.00003 -0.00090 0.00017 -0.00073 2.00730 A3 2.15785 -0.00003 0.00123 -0.00053 0.00070 2.15855 A4 1.68376 -0.00002 -0.00127 0.00044 -0.00084 1.68292 A5 2.04270 0.00005 0.00076 -0.00006 0.00069 2.04340 A6 2.00793 0.00005 -0.00119 0.00042 -0.00079 2.00714 A7 1.99774 -0.00003 -0.00005 -0.00003 -0.00011 1.99763 A8 1.96767 -0.00001 -0.00005 0.00008 0.00003 1.96770 A9 1.95806 -0.00000 0.00015 -0.00008 0.00005 1.95810 A10 1.81927 0.00001 0.00033 -0.00033 0.00001 1.81928 A11 2.13305 -0.00002 -0.00031 0.00018 -0.00013 2.13292 A12 2.06000 0.00003 0.00021 -0.00008 0.00013 2.06013 A13 2.08935 -0.00001 0.00008 -0.00010 -0.00002 2.08933 A14 2.09401 0.00001 0.00007 -0.00002 0.00005 2.09406 A15 2.09820 0.00001 -0.00017 0.00006 -0.00011 2.09809 A16 2.09046 -0.00002 0.00009 -0.00004 0.00005 2.09051 A17 2.09733 -0.00000 -0.00011 0.00006 -0.00005 2.09728 A18 2.08857 0.00000 0.00010 -0.00004 0.00006 2.08863 A19 2.09726 -0.00000 0.00001 -0.00002 -0.00001 2.09725 A20 2.09489 0.00001 0.00004 -0.00001 0.00003 2.09492 A21 2.09327 -0.00001 -0.00007 0.00004 -0.00003 2.09325 A22 2.09501 -0.00000 0.00002 -0.00002 -0.00000 2.09501 A23 2.09501 0.00000 0.00007 -0.00004 0.00004 2.09504 A24 2.09934 -0.00000 0.00001 -0.00000 0.00001 2.09935 A25 2.08883 -0.00000 -0.00009 0.00004 -0.00005 2.08878 A26 2.09575 -0.00001 -0.00015 0.00011 -0.00004 2.09571 A27 2.09355 0.00001 0.00013 -0.00001 0.00012 2.09367 A28 2.09388 -0.00001 0.00003 -0.00010 -0.00007 2.09380 A29 2.04779 0.00002 0.00014 -0.00003 0.00011 2.04789 A30 2.15500 -0.00002 -0.00016 0.00006 -0.00010 2.15490 A31 2.08022 0.00000 0.00003 -0.00003 -0.00001 2.08021 A32 2.09999 -0.00000 -0.00005 0.00003 -0.00002 2.09998 A33 2.07650 -0.00000 0.00000 -0.00004 -0.00004 2.07646 A34 2.10668 0.00000 0.00004 0.00001 0.00005 2.10674 A35 2.08238 -0.00000 -0.00003 0.00002 -0.00001 2.08236 A36 2.10322 0.00000 0.00007 -0.00002 0.00005 2.10327 A37 2.09759 -0.00000 -0.00004 0.00000 -0.00004 2.09755 A38 2.12115 0.00000 0.00009 -0.00003 0.00006 2.12121 A39 2.08217 -0.00000 -0.00001 0.00000 -0.00001 2.08216 A40 2.07987 -0.00000 -0.00008 0.00003 -0.00005 2.07982 A41 2.09217 -0.00000 -0.00003 -0.00000 -0.00003 2.09214 A42 2.09189 -0.00000 0.00001 -0.00003 -0.00002 2.09187 A43 2.09912 0.00000 0.00002 0.00003 0.00005 2.09917 A44 2.09045 -0.00000 -0.00001 0.00002 0.00000 2.09045 A45 2.10196 -0.00001 -0.00019 0.00004 -0.00015 2.10181 A46 2.09077 0.00001 0.00021 -0.00006 0.00015 2.09092 D1 2.37211 0.00003 -0.00135 0.00045 -0.00089 2.37122 D2 0.06637 0.00001 -0.00019 0.00016 -0.00003 0.06634 D3 -0.73911 0.00002 -0.00174 0.00038 -0.00137 -0.74048 D4 -3.04485 0.00000 -0.00058 0.00009 -0.00050 -3.04535 D5 -3.11663 -0.00001 0.00042 -0.00046 -0.00005 -3.11668 D6 0.00434 -0.00001 0.00063 -0.00056 0.00006 0.00440 D7 2.07874 -0.00000 0.00078 -0.00027 0.00053 2.07926 D8 -1.08348 -0.00000 0.00099 -0.00038 0.00064 -1.08284 D9 -0.00593 -0.00000 0.00080 -0.00038 0.00041 -0.00552 D10 3.11504 0.00000 0.00101 -0.00049 0.00052 3.11556 D11 0.97536 0.00002 0.00504 0.00015 0.00518 0.98054 D12 -2.12344 0.00002 0.00539 0.00032 0.00570 -2.11774 D13 -0.93594 0.00002 0.00432 0.00002 0.00434 -0.93160 D14 2.24845 0.00002 0.00466 0.00020 0.00486 2.25331 D15 -2.98351 0.00002 0.00382 0.00045 0.00428 -2.97923 D16 0.20088 0.00002 0.00417 0.00062 0.00480 0.20567 D17 -3.09275 0.00000 0.00049 0.00017 0.00066 -3.09210 D18 0.08336 0.00001 0.00103 -0.00008 0.00095 0.08431 D19 0.00535 0.00001 0.00014 -0.00000 0.00014 0.00548 D20 -3.10173 0.00002 0.00068 -0.00025 0.00043 -3.10130 D21 3.09269 -0.00001 -0.00061 -0.00012 -0.00073 3.09196 D22 -0.04489 -0.00000 -0.00066 0.00020 -0.00046 -0.04535 D23 -0.00722 -0.00001 -0.00026 0.00004 -0.00022 -0.00744 D24 3.13839 -0.00000 -0.00031 0.00036 0.00005 3.13843 D25 0.00085 -0.00000 0.00013 -0.00009 0.00004 0.00089 D26 -3.13373 0.00000 0.00015 -0.00008 0.00007 -3.13366 D27 3.10808 -0.00001 -0.00042 0.00016 -0.00026 3.10782 D28 -0.02650 -0.00001 -0.00040 0.00017 -0.00023 -0.02673 D29 -0.00522 -0.00000 -0.00027 0.00015 -0.00012 -0.00534 D30 -3.14019 -0.00000 -0.00011 -0.00002 -0.00013 -3.14032 D31 3.12933 -0.00001 -0.00030 0.00014 -0.00016 3.12917 D32 -0.00565 -0.00000 -0.00013 -0.00003 -0.00016 -0.00581 D33 0.00334 0.00000 0.00015 -0.00011 0.00004 0.00337 D34 -3.13435 0.00000 0.00034 -0.00029 0.00004 -3.13431 D35 3.13831 -0.00000 -0.00002 0.00006 0.00004 3.13835 D36 0.00062 -0.00000 0.00017 -0.00012 0.00005 0.00066 D37 0.00289 0.00001 0.00012 0.00002 0.00014 0.00302 D38 3.14046 -0.00000 0.00017 -0.00030 -0.00013 3.14033 D39 3.14060 0.00001 -0.00007 0.00020 0.00013 3.14073 D40 -0.00500 -0.00000 -0.00002 -0.00012 -0.00014 -0.00515 D41 3.11549 0.00001 0.00010 0.00027 0.00037 3.11585 D42 -0.02091 0.00000 0.00032 -0.00021 0.00011 -0.02080 D43 -0.00640 0.00000 -0.00011 0.00037 0.00026 -0.00614 D44 3.14038 -0.00000 0.00012 -0.00011 0.00001 3.14039 D45 -3.11751 -0.00001 -0.00032 -0.00011 -0.00044 -3.11795 D46 0.02820 -0.00001 -0.00032 -0.00007 -0.00039 0.02781 D47 0.00310 -0.00000 -0.00010 -0.00022 -0.00033 0.00277 D48 -3.13437 -0.00000 -0.00010 -0.00018 -0.00028 -3.13465 D49 0.00515 -0.00000 0.00019 -0.00027 -0.00009 0.00506 D50 -3.13711 -0.00000 0.00028 -0.00038 -0.00010 -3.13721 D51 3.14145 0.00000 -0.00004 0.00021 0.00017 -3.14156 D52 -0.00080 0.00000 0.00005 0.00010 0.00015 -0.00065 D53 -0.00064 0.00000 -0.00006 0.00004 -0.00003 -0.00067 D54 3.14066 -0.00000 -0.00001 -0.00000 -0.00002 3.14064 D55 -3.14157 0.00000 -0.00015 0.00014 -0.00001 -3.14158 D56 -0.00027 0.00000 -0.00010 0.00010 -0.00000 -0.00027 D57 -0.00266 0.00000 -0.00015 0.00011 -0.00004 -0.00269 D58 3.14023 -0.00000 -0.00001 -0.00002 -0.00004 3.14019 D59 3.13923 0.00000 -0.00020 0.00015 -0.00005 3.13918 D60 -0.00107 0.00000 -0.00006 0.00002 -0.00005 -0.00111 D61 0.00132 0.00000 0.00023 -0.00001 0.00021 0.00154 D62 3.13882 0.00000 0.00022 -0.00006 0.00017 3.13899 D63 -3.14157 0.00000 0.00009 0.00012 0.00021 -3.14135 D64 -0.00407 0.00000 0.00009 0.00008 0.00017 -0.00391 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013576 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-2.614399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037323 0.163114 0.044565 2 6 0 -0.100806 0.321164 1.510700 3 6 0 1.204547 0.142980 2.223822 4 6 0 2.340937 0.904122 1.906064 5 6 0 3.546264 0.659665 2.557652 6 6 0 3.629551 -0.344154 3.528824 7 6 0 2.500772 -1.099499 3.851412 8 6 0 1.289482 -0.856999 3.202941 9 1 0 0.412078 -1.446289 3.454046 10 1 0 2.559065 -1.874873 4.609155 11 1 0 4.571649 -0.530911 4.035762 12 1 0 4.419911 1.256162 2.313306 13 1 0 2.275290 1.705658 1.175954 14 35 0 -0.742621 2.256559 1.513262 15 1 0 -0.906863 -0.228080 1.987502 16 6 0 -0.918620 -0.534711 -0.780549 17 6 0 -0.621822 -0.567307 -2.181965 18 6 0 -1.436051 -1.265756 -3.050643 19 6 0 -2.560760 -1.938311 -2.547611 20 6 0 -2.878414 -1.918267 -1.176109 21 6 0 -2.073279 -1.228710 -0.294913 22 1 0 -2.320140 -1.212024 0.759932 23 1 0 -3.754665 -2.446300 -0.817295 24 1 0 -3.201599 -2.486913 -3.231211 25 1 0 -1.212095 -1.295820 -4.110945 26 1 0 0.253441 -0.039237 -2.546351 27 1 0 0.820542 0.632087 -0.431713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475995 0.000000 3 C 2.508348 1.498078 0.000000 4 C 3.109726 2.541311 1.404169 0.000000 5 C 4.405028 3.809437 2.421166 1.391812 0.000000 6 C 5.083635 4.293138 2.796600 2.419105 1.399202 7 C 4.746388 3.776959 2.423428 2.797217 2.421060 8 C 3.574406 2.486895 1.402087 2.426726 2.794591 9 H 3.796933 2.676478 2.160379 3.411918 3.880940 10 H 5.632948 4.636584 3.405329 3.882924 3.406921 11 H 6.136281 5.379015 3.882606 3.401618 2.157242 12 H 5.119460 4.685646 3.403783 2.147535 1.085712 13 H 3.001277 2.770327 2.164828 1.086199 2.149084 14 Br 2.652740 2.039041 2.960334 3.389942 4.694183 15 H 2.164286 1.085697 2.156754 3.440454 4.576408 16 C 1.394438 2.578985 3.740769 4.462381 5.701343 17 C 2.415075 3.833616 4.821938 5.258804 6.429803 18 C 3.684891 5.010693 6.064427 6.598709 7.744914 19 C 4.183670 5.256091 6.424631 7.207030 8.373108 20 C 3.727464 4.466441 5.699021 6.686352 7.865316 21 C 2.489485 3.090793 4.355423 5.373879 6.578933 22 H 2.759348 2.799957 4.049991 5.245697 6.414805 23 H 4.622821 5.140924 6.367617 7.469831 8.622115 24 H 5.269345 6.323443 7.489182 8.283141 9.431095 25 H 4.558163 5.954200 6.931059 7.325857 8.422357 26 H 2.615021 4.088403 4.867479 5.007151 6.114082 27 H 1.087525 2.172216 2.727370 2.801928 4.045568 6 7 8 9 10 6 C 0.000000 7 C 1.395977 0.000000 8 C 2.417671 1.395186 0.000000 9 H 3.401827 2.154252 1.086349 0.000000 10 H 2.157813 1.085715 2.150662 2.475382 0.000000 11 H 1.086008 2.155414 3.401844 4.298644 2.487068 12 H 2.159436 3.405584 3.880268 4.966614 4.305467 13 H 3.401727 3.883017 3.412873 4.312312 4.968661 14 Br 5.471936 5.220121 4.083957 4.337172 6.128166 15 H 4.792515 3.980642 2.587811 2.318274 4.647328 16 C 6.268403 5.785006 4.565937 4.531394 6.552804 17 C 7.122996 6.814356 5.721382 5.797083 7.612298 18 C 8.354583 7.947615 6.833954 6.764552 8.660514 19 C 8.819544 8.201841 7.004459 6.715634 8.799769 20 C 8.183388 7.408238 6.137893 5.699863 7.939606 21 C 6.922837 6.175002 4.866345 4.503225 6.776874 22 H 6.619576 5.728097 4.373066 3.844236 6.250003 23 H 8.822382 7.920933 6.643162 6.050300 8.344824 24 H 9.846527 9.198125 8.014034 7.670347 9.748394 25 H 9.094684 8.787665 7.742311 7.738842 9.518251 26 H 6.956928 6.863383 5.898854 6.165203 7.738652 27 H 4.952719 4.915965 3.955754 4.425564 5.892169 11 12 13 14 15 11 H 0.000000 12 H 2.486665 0.000000 13 H 4.295812 2.468808 0.000000 14 Br 6.509567 5.319079 3.086269 0.000000 15 H 5.856720 5.539282 3.811043 2.534820 0.000000 16 C 7.303418 6.424880 4.364427 3.617145 2.785008 17 C 8.101456 6.996539 4.983498 4.652259 4.192943 18 C 9.319313 8.332125 6.361405 5.806615 5.171046 19 C 9.807794 9.086415 7.108504 6.115003 5.121280 20 C 9.197380 8.690141 6.725005 5.405877 4.092942 21 C 7.962207 7.425558 5.448305 4.145751 2.751582 22 H 7.661053 7.343922 5.459297 3.884217 2.114811 23 H 9.825904 9.504345 7.587632 6.051511 4.571363 24 H 10.819345 10.140990 8.185174 7.145427 6.132137 25 H 10.020260 8.916451 7.008711 6.668697 6.198733 26 H 7.887514 6.530987 4.581276 4.768991 4.683779 27 H 5.948251 4.569469 2.419388 2.977468 3.094578 16 17 18 19 20 16 C 0.000000 17 C 1.432870 0.000000 18 C 2.440387 1.380363 0.000000 19 C 2.790918 2.402672 1.403689 0.000000 20 C 2.431355 2.815856 2.453581 1.407950 0.000000 21 C 1.432032 2.470859 2.828689 2.411601 1.378491 22 H 2.189998 3.457556 3.912158 3.394882 2.135112 23 H 3.420332 3.899698 3.428921 2.162742 1.084151 24 H 3.876703 3.382463 2.154296 1.085794 2.156676 25 H 3.428841 2.144789 1.084113 2.162339 3.431811 26 H 2.176528 1.085228 2.147799 3.395027 3.900875 27 H 2.123156 2.565608 3.943706 4.745227 4.554197 21 22 23 24 25 21 C 0.000000 22 H 1.083474 0.000000 23 H 2.140670 2.463523 0.000000 24 H 3.387923 4.281534 2.476797 0.000000 25 H 3.912575 4.996021 4.316990 2.480073 0.000000 26 H 3.449267 4.350891 4.984827 4.289225 2.484905 27 H 3.443179 3.832055 5.527899 5.808870 4.624413 26 27 26 H 0.000000 27 H 2.289973 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632539 -0.097424 -0.511777 2 6 0 0.430076 0.231287 0.458459 3 6 0 1.749720 -0.429019 0.200048 4 6 0 2.429051 -0.291397 -1.021123 5 6 0 3.623945 -0.972939 -1.232948 6 6 0 4.150509 -1.796693 -0.231986 7 6 0 3.480952 -1.932012 0.985444 8 6 0 2.284024 -1.249223 1.203857 9 1 0 1.763332 -1.356288 2.151259 10 1 0 3.889307 -2.564790 1.767503 11 1 0 5.083745 -2.325815 -0.400840 12 1 0 4.148808 -0.857060 -2.176272 13 1 0 2.042152 0.370927 -1.790190 14 35 0 0.468595 2.237777 0.097625 15 1 0 0.128966 0.152780 1.498606 16 6 0 -1.964083 -0.416703 -0.248134 17 6 0 -2.799842 -0.730387 -1.368949 18 6 0 -4.119954 -1.084755 -1.176258 19 6 0 -4.636309 -1.128567 0.128273 20 6 0 -3.838696 -0.820049 1.246732 21 6 0 -2.517416 -0.468184 1.071672 22 1 0 -1.905306 -0.228636 1.932982 23 1 0 -4.266007 -0.861395 2.242262 24 1 0 -5.674976 -1.406473 0.279555 25 1 0 -4.753929 -1.326624 -2.021762 26 1 0 -2.377215 -0.689176 -2.367652 27 1 0 -0.316314 -0.113252 -1.552192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6680654 0.2677874 0.2211171 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.7626571540 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000471 0.000135 0.000229 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15052800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1138 475. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1506 165. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22059961 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021432 0.000040120 0.000063376 2 6 -0.000009174 -0.000016624 -0.000029526 3 6 0.000014763 0.000015243 -0.000008981 4 6 -0.000003270 0.000000008 0.000004006 5 6 -0.000001125 -0.000014491 0.000005099 6 6 0.000007701 -0.000004729 -0.000000503 7 6 -0.000016805 -0.000002432 -0.000001537 8 6 0.000001232 -0.000007244 0.000004850 9 1 -0.000006133 0.000009696 0.000000857 10 1 -0.000006624 -0.000000666 0.000004371 11 1 -0.000002487 -0.000006994 0.000003320 12 1 0.000005135 -0.000009213 -0.000000594 13 1 0.000012285 -0.000009200 -0.000004946 14 35 0.000003751 -0.000004329 -0.000016587 15 1 0.000000421 0.000003009 0.000007405 16 6 -0.000008417 -0.000013954 -0.000017469 17 6 -0.000010279 0.000008640 0.000005123 18 6 -0.000001399 -0.000001651 -0.000001270 19 6 -0.000004723 0.000004038 0.000000944 20 6 -0.000004771 0.000007837 0.000000511 21 6 0.000005670 0.000013416 -0.000003659 22 1 -0.000005614 0.000006836 0.000000651 23 1 -0.000002726 0.000009526 0.000001209 24 1 -0.000003647 0.000006578 0.000000386 25 1 0.000001914 -0.000001760 0.000001168 26 1 0.000006863 -0.000008757 -0.000001040 27 1 0.000006027 -0.000022902 -0.000017165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063376 RMS 0.000012133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022079 RMS 0.000005296 Search for a local minimum. Step number 14 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= 2.65D-07 DEPred=-2.61D-07 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.26D-02 DXMaxT set to 1.92D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.00873 0.01563 0.01729 0.01848 Eigenvalues --- 0.01972 0.02003 0.02049 0.02060 0.02076 Eigenvalues --- 0.02103 0.02111 0.02113 0.02125 0.02130 Eigenvalues --- 0.02135 0.02146 0.02153 0.02190 0.02225 Eigenvalues --- 0.02243 0.02404 0.02991 0.04848 0.08624 Eigenvalues --- 0.12222 0.13100 0.13244 0.15860 0.15972 Eigenvalues --- 0.15989 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16015 0.16039 0.16265 0.18105 0.21964 Eigenvalues --- 0.21976 0.22018 0.22057 0.22860 0.23688 Eigenvalues --- 0.23921 0.25093 0.27420 0.31161 0.33480 Eigenvalues --- 0.34831 0.35048 0.35060 0.35158 0.35202 Eigenvalues --- 0.35208 0.35421 0.35474 0.35569 0.35796 Eigenvalues --- 0.35884 0.36131 0.39355 0.40596 0.41608 Eigenvalues --- 0.41756 0.43688 0.44275 0.45265 0.45470 Eigenvalues --- 0.45934 0.46193 0.46704 0.47766 0.48755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.22492180D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35409 0.64591 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00150374 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78923 -0.00002 -0.00023 0.00011 -0.00012 2.78911 R2 5.01295 -0.00002 -0.00148 0.00023 -0.00125 5.01170 R3 2.63511 0.00002 0.00021 -0.00011 0.00010 2.63520 R4 2.05512 -0.00000 -0.00000 -0.00001 -0.00001 2.05511 R5 2.83096 0.00000 -0.00006 -0.00009 -0.00015 2.83081 R6 3.85323 0.00001 0.00010 0.00044 0.00055 3.85378 R7 2.05167 0.00001 0.00002 -0.00002 0.00000 2.05167 R8 2.65349 -0.00000 -0.00008 0.00009 0.00001 2.65350 R9 2.64956 0.00000 -0.00001 0.00002 0.00001 2.64957 R10 2.63014 0.00000 0.00004 -0.00005 -0.00001 2.63014 R11 2.05262 -0.00000 -0.00004 0.00004 0.00000 2.05262 R12 2.64411 -0.00000 -0.00004 0.00004 0.00000 2.64411 R13 2.05170 0.00000 0.00001 -0.00001 -0.00000 2.05170 R14 2.63801 0.00000 0.00004 -0.00004 0.00001 2.63802 R15 2.05226 -0.00000 -0.00000 0.00000 -0.00000 2.05226 R16 2.63652 -0.00001 -0.00004 0.00003 -0.00002 2.63650 R17 2.05170 0.00000 -0.00000 -0.00000 -0.00000 2.05170 R18 2.05290 -0.00000 -0.00002 0.00002 -0.00000 2.05290 R19 2.70773 -0.00001 -0.00007 0.00001 -0.00006 2.70768 R20 2.70615 -0.00001 -0.00007 0.00002 -0.00005 2.70610 R21 2.60851 -0.00000 0.00003 -0.00001 0.00002 2.60853 R22 2.05078 0.00000 0.00001 -0.00001 0.00000 2.05079 R23 2.65259 -0.00000 -0.00001 -0.00001 -0.00002 2.65257 R24 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R25 2.66064 0.00000 -0.00002 0.00002 -0.00000 2.66064 R26 2.05185 -0.00000 -0.00000 0.00000 -0.00000 2.05185 R27 2.60497 0.00000 0.00003 -0.00002 0.00001 2.60498 R28 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R29 2.04747 0.00000 0.00001 -0.00001 0.00001 2.04747 A1 2.23213 0.00000 -0.00003 -0.00004 -0.00007 2.23206 A2 2.00730 0.00001 0.00047 -0.00029 0.00018 2.00747 A3 2.15855 -0.00001 -0.00045 -0.00055 -0.00100 2.15755 A4 1.68292 0.00002 0.00054 0.00010 0.00064 1.68356 A5 2.04340 -0.00002 -0.00045 0.00034 -0.00011 2.04329 A6 2.00714 0.00000 0.00051 0.00004 0.00055 2.00770 A7 1.99763 0.00000 0.00007 0.00003 0.00010 1.99773 A8 1.96770 0.00001 -0.00002 -0.00006 -0.00008 1.96762 A9 1.95810 -0.00000 -0.00003 0.00013 0.00010 1.95820 A10 1.81928 -0.00001 -0.00001 -0.00010 -0.00011 1.81917 A11 2.13292 0.00002 0.00008 0.00001 0.00009 2.13302 A12 2.06013 -0.00002 -0.00008 0.00001 -0.00007 2.06006 A13 2.08933 0.00000 0.00002 -0.00003 -0.00002 2.08931 A14 2.09406 -0.00000 -0.00003 0.00003 -0.00001 2.09406 A15 2.09809 0.00001 0.00007 0.00001 0.00007 2.09816 A16 2.09051 -0.00000 -0.00003 -0.00003 -0.00006 2.09044 A17 2.09728 0.00000 0.00003 -0.00001 0.00002 2.09730 A18 2.08863 -0.00000 -0.00004 0.00003 -0.00001 2.08862 A19 2.09725 -0.00000 0.00001 -0.00002 -0.00001 2.09724 A20 2.09492 -0.00000 -0.00002 0.00001 -0.00001 2.09491 A21 2.09325 0.00000 0.00002 -0.00002 -0.00000 2.09324 A22 2.09501 0.00000 0.00000 0.00001 0.00001 2.09502 A23 2.09504 -0.00000 -0.00002 0.00001 -0.00001 2.09503 A24 2.09935 -0.00000 -0.00001 0.00001 0.00000 2.09935 A25 2.08878 0.00000 0.00003 -0.00002 0.00001 2.08879 A26 2.09571 0.00000 0.00003 -0.00000 0.00002 2.09573 A27 2.09367 -0.00001 -0.00008 0.00004 -0.00004 2.09363 A28 2.09380 0.00000 0.00005 -0.00003 0.00001 2.09382 A29 2.04789 -0.00000 -0.00007 0.00005 -0.00002 2.04787 A30 2.15490 0.00000 0.00006 -0.00005 0.00001 2.15491 A31 2.08021 -0.00000 0.00000 0.00001 0.00001 2.08023 A32 2.09998 0.00000 0.00001 -0.00000 0.00001 2.09998 A33 2.07646 -0.00000 0.00002 -0.00001 0.00001 2.07647 A34 2.10674 -0.00000 -0.00004 0.00001 -0.00002 2.10672 A35 2.08236 -0.00000 0.00001 -0.00001 -0.00000 2.08236 A36 2.10327 -0.00000 -0.00003 0.00001 -0.00002 2.10325 A37 2.09755 0.00000 0.00002 -0.00001 0.00002 2.09757 A38 2.12121 -0.00000 -0.00004 0.00002 -0.00002 2.12119 A39 2.08216 -0.00000 0.00001 0.00000 0.00001 2.08217 A40 2.07982 0.00000 0.00003 -0.00002 0.00002 2.07983 A41 2.09214 0.00000 0.00002 -0.00001 0.00001 2.09215 A42 2.09187 0.00000 0.00001 -0.00001 0.00000 2.09187 A43 2.09917 -0.00000 -0.00004 0.00002 -0.00002 2.09916 A44 2.09045 -0.00000 -0.00000 -0.00001 -0.00001 2.09044 A45 2.10181 0.00000 0.00010 -0.00007 0.00003 2.10184 A46 2.09092 -0.00000 -0.00010 0.00008 -0.00002 2.09090 D1 2.37122 0.00001 0.00058 0.00082 0.00140 2.37262 D2 0.06634 0.00001 0.00002 0.00055 0.00057 0.06691 D3 -0.74048 0.00001 0.00088 0.00062 0.00150 -0.73898 D4 -3.04535 0.00001 0.00033 0.00035 0.00068 -3.04468 D5 -3.11668 -0.00001 0.00003 -0.00022 -0.00019 -3.11687 D6 0.00440 -0.00000 -0.00004 -0.00008 -0.00011 0.00428 D7 2.07926 -0.00001 -0.00034 -0.00004 -0.00038 2.07888 D8 -1.08284 -0.00000 -0.00041 0.00010 -0.00031 -1.08315 D9 -0.00552 -0.00000 -0.00026 -0.00002 -0.00029 -0.00581 D10 3.11556 0.00000 -0.00034 0.00012 -0.00022 3.11535 D11 0.98054 -0.00000 -0.00335 0.00162 -0.00172 0.97882 D12 -2.11774 -0.00000 -0.00368 0.00177 -0.00191 -2.11966 D13 -0.93160 -0.00000 -0.00280 0.00176 -0.00104 -0.93264 D14 2.25331 -0.00000 -0.00314 0.00190 -0.00123 2.25207 D15 -2.97923 0.00000 -0.00276 0.00184 -0.00092 -2.98015 D16 0.20567 0.00000 -0.00310 0.00199 -0.00111 0.20456 D17 -3.09210 -0.00000 -0.00043 0.00031 -0.00011 -3.09221 D18 0.08431 -0.00000 -0.00062 0.00044 -0.00018 0.08413 D19 0.00548 0.00000 -0.00009 0.00017 0.00008 0.00556 D20 -3.10130 -0.00000 -0.00028 0.00030 0.00002 -3.10128 D21 3.09196 0.00000 0.00047 -0.00037 0.00010 3.09206 D22 -0.04535 -0.00000 0.00030 -0.00020 0.00009 -0.04526 D23 -0.00744 -0.00000 0.00014 -0.00023 -0.00009 -0.00753 D24 3.13843 -0.00000 -0.00003 -0.00006 -0.00009 3.13834 D25 0.00089 0.00000 -0.00002 0.00000 -0.00002 0.00087 D26 -3.13366 0.00000 -0.00004 0.00002 -0.00002 -3.13368 D27 3.10782 0.00000 0.00017 -0.00013 0.00004 3.10786 D28 -0.02673 0.00000 0.00015 -0.00011 0.00004 -0.02669 D29 -0.00534 -0.00000 0.00008 -0.00011 -0.00002 -0.00536 D30 -3.14032 0.00000 0.00008 -0.00006 0.00003 -3.14029 D31 3.12917 -0.00000 0.00010 -0.00012 -0.00002 3.12915 D32 -0.00581 0.00000 0.00010 -0.00008 0.00003 -0.00578 D33 0.00337 0.00000 -0.00002 0.00004 0.00002 0.00339 D34 -3.13431 0.00000 -0.00003 0.00005 0.00002 -3.13429 D35 3.13835 -0.00000 -0.00002 -0.00001 -0.00003 3.13831 D36 0.00066 -0.00000 -0.00003 0.00000 -0.00003 0.00063 D37 0.00302 -0.00000 -0.00009 0.00013 0.00004 0.00306 D38 3.14033 0.00000 0.00009 -0.00004 0.00005 3.14038 D39 3.14073 -0.00000 -0.00008 0.00012 0.00004 3.14077 D40 -0.00515 0.00000 0.00009 -0.00005 0.00004 -0.00510 D41 3.11585 0.00000 -0.00024 0.00026 0.00003 3.11588 D42 -0.02080 0.00001 -0.00007 0.00014 0.00007 -0.02073 D43 -0.00614 -0.00000 -0.00017 0.00013 -0.00004 -0.00619 D44 3.14039 0.00000 -0.00001 0.00001 0.00000 3.14040 D45 -3.11795 -0.00000 0.00028 -0.00030 -0.00002 -3.11797 D46 0.02781 -0.00000 0.00025 -0.00029 -0.00004 0.02777 D47 0.00277 0.00000 0.00021 -0.00015 0.00006 0.00283 D48 -3.13465 0.00000 0.00018 -0.00015 0.00003 -3.13462 D49 0.00506 -0.00000 0.00006 -0.00003 0.00003 0.00508 D50 -3.13721 0.00000 0.00007 -0.00005 0.00002 -3.13719 D51 -3.14156 -0.00000 -0.00011 0.00009 -0.00002 -3.14158 D52 -0.00065 -0.00000 -0.00010 0.00007 -0.00003 -0.00067 D53 -0.00067 -0.00000 0.00002 -0.00004 -0.00002 -0.00069 D54 3.14064 -0.00000 0.00001 -0.00002 -0.00001 3.14064 D55 -3.14158 -0.00000 0.00001 -0.00002 -0.00002 3.14159 D56 -0.00027 -0.00000 0.00000 -0.00001 -0.00000 -0.00028 D57 -0.00269 0.00000 0.00002 0.00001 0.00004 -0.00266 D58 3.14019 0.00000 0.00002 0.00002 0.00004 3.14024 D59 3.13918 0.00000 0.00003 -0.00001 0.00002 3.13921 D60 -0.00111 0.00000 0.00003 0.00000 0.00003 -0.00108 D61 0.00154 -0.00000 -0.00014 0.00009 -0.00005 0.00149 D62 3.13899 -0.00000 -0.00011 0.00008 -0.00003 3.13896 D63 -3.14135 -0.00000 -0.00014 0.00008 -0.00006 -3.14142 D64 -0.00391 -0.00000 -0.00011 0.00007 -0.00004 -0.00394 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005375 0.001800 NO RMS Displacement 0.001504 0.001200 NO Predicted change in Energy=-6.124360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036971 0.161888 0.044422 2 6 0 -0.100200 0.319145 1.510589 3 6 0 1.205089 0.142105 2.223945 4 6 0 2.341371 0.903130 1.905498 5 6 0 3.546626 0.659704 2.557599 6 6 0 3.629966 -0.342931 3.529991 7 6 0 2.501282 -1.098114 3.853305 8 6 0 1.290067 -0.856636 3.204332 9 1 0 0.412715 -1.445754 3.456017 10 1 0 2.559600 -1.872552 4.612000 11 1 0 4.572012 -0.528853 4.037331 12 1 0 4.420187 1.256095 2.312694 13 1 0 2.275770 1.703770 1.174400 14 35 0 -0.743436 2.254374 1.512731 15 1 0 -0.906023 -0.230479 1.987350 16 6 0 -0.918711 -0.535211 -0.780920 17 6 0 -0.622295 -0.566979 -2.182404 18 6 0 -1.436947 -1.264634 -3.051338 19 6 0 -2.561726 -1.937172 -2.548466 20 6 0 -2.879000 -1.917912 -1.176867 21 6 0 -2.073443 -1.229137 -0.295434 22 1 0 -2.320055 -1.213049 0.759481 23 1 0 -3.755293 -2.445939 -0.818147 24 1 0 -3.202903 -2.485142 -3.232255 25 1 0 -1.213244 -1.294072 -4.111712 26 1 0 0.253043 -0.038957 -2.546684 27 1 0 0.820991 0.630663 -0.431865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475931 0.000000 3 C 2.508670 1.497999 0.000000 4 C 3.109590 2.541312 1.404174 0.000000 5 C 4.405229 3.809403 2.421163 1.391808 0.000000 6 C 5.084334 4.293072 2.796612 2.419115 1.399203 7 C 4.747412 3.776857 2.423442 2.797230 2.421058 8 C 3.575395 2.486779 1.402092 2.426723 2.794568 9 H 3.798119 2.676312 2.160360 3.411903 3.880916 10 H 5.634172 4.636467 3.405341 3.882935 3.406920 11 H 6.137032 5.378949 3.882618 3.401623 2.157241 12 H 5.119433 4.685632 3.403778 2.147525 1.085711 13 H 3.000503 2.770459 2.164878 1.086201 2.149043 14 Br 2.652079 2.039330 2.960449 3.390600 4.694609 15 H 2.164295 1.085697 2.156755 3.440544 4.576429 16 C 1.394490 2.578933 3.741456 4.462488 5.701997 17 C 2.415079 3.833536 4.822659 5.258848 6.430574 18 C 3.684919 5.010631 6.065301 6.598872 7.745918 19 C 4.183720 5.256044 6.425589 7.207321 8.374224 20 C 3.727499 4.466382 5.699910 6.686668 7.866321 21 C 2.489513 3.090726 4.356185 5.374128 6.579719 22 H 2.759391 2.799918 4.050647 5.245995 6.415480 23 H 4.622847 5.140857 6.368492 7.470196 8.623150 24 H 5.269394 6.323397 7.490189 8.283469 9.432317 25 H 4.558168 5.954125 6.931918 7.325968 8.423379 26 H 2.615010 4.088335 4.868067 5.007052 6.114697 27 H 1.087519 2.172272 2.727553 2.801618 4.045594 6 7 8 9 10 6 C 0.000000 7 C 1.395980 0.000000 8 C 2.417659 1.395177 0.000000 9 H 3.401822 2.154252 1.086348 0.000000 10 H 2.157815 1.085714 2.150658 2.475392 0.000000 11 H 1.086007 2.155422 3.401837 4.298649 2.487081 12 H 2.159431 3.405580 3.880245 4.966589 4.305464 13 H 3.401711 3.883032 3.412903 4.312337 4.968675 14 Br 5.471926 5.219737 4.083507 4.336358 6.127564 15 H 4.792451 3.980491 2.587649 2.317962 4.647121 16 C 6.269879 5.786990 4.567739 4.533588 6.555205 17 C 7.124842 6.816790 5.723456 5.799594 7.615307 18 C 8.356855 7.950564 6.836407 6.767549 8.664220 19 C 8.821921 8.204922 7.007035 6.718825 8.803660 20 C 8.185457 7.410946 6.140222 5.702801 7.943010 21 C 6.924457 6.177160 4.868297 4.505696 6.779527 22 H 6.620844 5.729769 4.374620 3.846231 6.252030 23 H 8.824454 7.923625 6.645440 6.053193 8.348242 24 H 9.849118 9.201452 8.016761 7.673721 9.752643 25 H 9.097086 8.790768 7.744831 7.741917 9.522192 26 H 6.958590 6.865584 5.900695 6.167414 7.741384 27 H 4.953234 4.916780 3.956516 4.426491 5.893168 11 12 13 14 15 11 H 0.000000 12 H 2.486657 0.000000 13 H 4.295777 2.468734 0.000000 14 Br 6.509527 5.319728 3.087594 0.000000 15 H 5.856647 5.539338 3.811301 2.534994 0.000000 16 C 7.305041 6.425189 4.363602 3.615707 2.785021 17 C 8.103541 6.996865 4.982290 4.650670 4.192921 18 C 9.321920 8.332642 6.360232 5.804748 5.171047 19 C 9.810520 9.087075 7.107570 6.112982 5.121306 20 C 9.199724 8.690770 6.724335 5.403937 4.092962 21 C 7.964002 7.426031 5.447753 4.144060 2.751598 22 H 7.662442 7.344386 5.459084 3.882800 2.114850 23 H 9.828270 9.505035 7.587098 6.049564 4.571369 24 H 10.822349 10.141736 8.184219 7.143310 6.132164 25 H 10.023056 8.916944 7.007372 6.666824 6.198724 26 H 7.889407 6.531140 4.579846 4.767723 4.683757 27 H 5.948811 4.569243 2.418270 2.977469 3.094632 16 17 18 19 20 16 C 0.000000 17 C 1.432840 0.000000 18 C 2.440374 1.380372 0.000000 19 C 2.790916 2.402671 1.403679 0.000000 20 C 2.431330 2.815820 2.453554 1.407948 0.000000 21 C 1.432004 2.470818 2.828673 2.411615 1.378498 22 H 2.189992 3.457527 3.912145 3.394889 2.135110 23 H 3.420302 3.899663 3.428900 2.162742 1.084151 24 H 3.876700 3.382466 2.154291 1.085793 2.156683 25 H 3.428819 2.144788 1.084114 2.162342 3.431798 26 H 2.176511 1.085230 2.147796 3.395019 3.900842 27 H 2.123126 2.565503 3.943611 4.745160 4.554140 21 22 23 24 25 21 C 0.000000 22 H 1.083477 0.000000 23 H 2.140667 2.463501 0.000000 24 H 3.387941 4.281541 2.476810 0.000000 25 H 3.912562 4.996011 4.316988 2.480088 0.000000 26 H 3.449231 4.350869 4.984794 4.289218 2.484879 27 H 3.443141 3.832069 5.527845 5.808799 4.624282 26 27 26 H 0.000000 27 H 2.289850 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632368 -0.098717 -0.511745 2 6 0 0.430233 0.230020 0.458400 3 6 0 1.750490 -0.428841 0.199892 4 6 0 2.429037 -0.291656 -1.021770 5 6 0 3.624728 -0.971843 -1.233429 6 6 0 4.152907 -1.793779 -0.231822 7 6 0 3.484164 -1.928610 0.986112 8 6 0 2.286449 -1.247165 1.204361 9 1 0 1.766398 -1.353797 2.152162 10 1 0 3.893767 -2.559952 1.768676 11 1 0 5.086776 -2.321820 -0.400562 12 1 0 4.148957 -0.856316 -2.177148 13 1 0 2.040908 0.369247 -1.791441 14 35 0 0.466701 2.236796 0.097308 15 1 0 0.129301 0.151429 1.498593 16 6 0 -1.964047 -0.417555 -0.247973 17 6 0 -2.799917 -0.731165 -1.368688 18 6 0 -4.120149 -1.085073 -1.175911 19 6 0 -4.636502 -1.128452 0.128625 20 6 0 -3.838746 -0.819981 1.246994 21 6 0 -2.517354 -0.468559 1.071833 22 1 0 -1.905167 -0.229024 1.933095 23 1 0 -4.266026 -0.861018 2.242550 24 1 0 -5.675256 -1.405987 0.279983 25 1 0 -4.754197 -1.326905 -2.021372 26 1 0 -2.377300 -0.690318 -2.367412 27 1 0 -0.316244 -0.115124 -1.552175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6686627 0.2676761 0.2211186 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.7828648876 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000124 -0.000039 -0.000212 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. Inv3: Mode=1 IEnd= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2232 2110. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 2232 2110. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22059970 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013553 0.000008398 0.000035850 2 6 -0.000009976 0.000014106 -0.000021925 3 6 0.000011572 0.000007847 -0.000000949 4 6 -0.000004628 -0.000001875 -0.000001085 5 6 0.000001254 -0.000014424 0.000004572 6 6 0.000001463 -0.000004779 0.000002271 7 6 -0.000007807 -0.000001538 -0.000000480 8 6 -0.000002041 -0.000004163 -0.000000534 9 1 -0.000005395 0.000005713 0.000002214 10 1 -0.000006634 -0.000001420 0.000004576 11 1 -0.000002460 -0.000008366 0.000002505 12 1 0.000005541 -0.000009305 -0.000000894 13 1 0.000007080 -0.000008578 -0.000001341 14 35 0.000011656 -0.000008736 -0.000013589 15 1 0.000004582 0.000003377 0.000004589 16 6 -0.000006240 0.000002819 -0.000009078 17 6 -0.000004755 0.000002707 0.000000260 18 6 -0.000000503 0.000000359 -0.000002367 19 6 -0.000003636 0.000002799 0.000002317 20 6 -0.000006187 0.000006549 0.000001314 21 6 0.000001889 0.000007237 -0.000003682 22 1 -0.000004478 0.000006295 0.000000062 23 1 -0.000003773 0.000010663 0.000000488 24 1 -0.000004201 0.000005968 0.000000924 25 1 0.000000601 -0.000002138 0.000001478 26 1 0.000005694 -0.000007347 -0.000000382 27 1 0.000007827 -0.000012167 -0.000007111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035850 RMS 0.000007647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012987 RMS 0.000002859 Search for a local minimum. Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -8.48D-08 DEPred=-6.12D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.54D-03 DXMaxT set to 1.92D-01 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00922 0.01163 0.01608 0.01840 Eigenvalues --- 0.01968 0.01991 0.02048 0.02061 0.02078 Eigenvalues --- 0.02102 0.02111 0.02114 0.02125 0.02133 Eigenvalues --- 0.02138 0.02148 0.02153 0.02182 0.02225 Eigenvalues --- 0.02319 0.02424 0.02921 0.04986 0.08647 Eigenvalues --- 0.11688 0.12632 0.13106 0.15869 0.15949 Eigenvalues --- 0.15989 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16032 0.16316 0.18069 0.21951 Eigenvalues --- 0.21963 0.22014 0.22050 0.22740 0.23668 Eigenvalues --- 0.23803 0.25026 0.26970 0.30859 0.33412 Eigenvalues --- 0.34846 0.35041 0.35066 0.35162 0.35202 Eigenvalues --- 0.35208 0.35422 0.35474 0.35567 0.35795 Eigenvalues --- 0.35881 0.36118 0.39312 0.40600 0.41620 Eigenvalues --- 0.41794 0.43676 0.44282 0.45280 0.45501 Eigenvalues --- 0.45948 0.46254 0.46707 0.47812 0.48760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.76426781D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77811 -0.60231 -0.18118 0.00539 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078535 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78911 -0.00001 -0.00003 -0.00003 -0.00006 2.78905 R2 5.01170 -0.00001 -0.00058 -0.00015 -0.00073 5.01097 R3 2.63520 0.00001 0.00002 0.00004 0.00006 2.63526 R4 2.05511 0.00000 -0.00001 0.00001 0.00000 2.05512 R5 2.83081 0.00000 -0.00010 0.00004 -0.00006 2.83075 R6 3.85378 -0.00001 0.00040 -0.00028 0.00011 3.85389 R7 2.05167 0.00000 -0.00000 0.00000 -0.00000 2.05167 R8 2.65350 -0.00001 0.00003 -0.00005 -0.00002 2.65348 R9 2.64957 0.00000 0.00001 -0.00001 0.00000 2.64957 R10 2.63014 0.00000 -0.00002 0.00002 0.00000 2.63014 R11 2.05262 -0.00000 0.00001 -0.00002 -0.00001 2.05261 R12 2.64411 -0.00000 0.00001 -0.00001 -0.00000 2.64411 R13 2.05170 0.00000 -0.00000 0.00001 0.00000 2.05170 R14 2.63802 0.00000 -0.00001 0.00000 -0.00000 2.63802 R15 2.05226 -0.00000 -0.00000 -0.00000 -0.00000 2.05225 R16 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R17 2.05170 0.00000 -0.00000 0.00000 0.00000 2.05170 R18 2.05290 -0.00000 0.00000 -0.00000 0.00000 2.05290 R19 2.70768 -0.00000 -0.00002 0.00000 -0.00002 2.70765 R20 2.70610 0.00000 -0.00002 0.00000 -0.00002 2.70608 R21 2.60853 -0.00000 0.00001 0.00000 0.00001 2.60853 R22 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R23 2.65257 0.00000 -0.00001 0.00000 -0.00001 2.65256 R24 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R25 2.66064 -0.00000 0.00000 -0.00001 -0.00000 2.66063 R26 2.05185 -0.00000 -0.00000 -0.00000 -0.00000 2.05185 R27 2.60498 0.00000 0.00000 0.00000 0.00001 2.60499 R28 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R29 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 2.23206 0.00000 -0.00004 0.00004 -0.00001 2.23206 A2 2.00747 0.00000 0.00001 0.00003 0.00005 2.00752 A3 2.15755 -0.00001 -0.00067 -0.00001 -0.00068 2.15687 A4 1.68356 0.00001 0.00037 0.00004 0.00040 1.68397 A5 2.04329 -0.00001 0.00003 -0.00007 -0.00004 2.04325 A6 2.00770 0.00000 0.00030 -0.00006 0.00024 2.00794 A7 1.99773 0.00000 0.00006 0.00000 0.00006 1.99779 A8 1.96762 0.00000 -0.00006 0.00004 -0.00002 1.96760 A9 1.95820 -0.00000 0.00009 -0.00009 -0.00001 1.95820 A10 1.81917 -0.00000 -0.00008 0.00010 0.00002 1.81920 A11 2.13302 0.00000 0.00005 -0.00000 0.00005 2.13306 A12 2.06006 -0.00000 -0.00003 -0.00001 -0.00004 2.06002 A13 2.08931 0.00000 -0.00002 0.00001 -0.00000 2.08931 A14 2.09406 -0.00000 0.00000 -0.00001 -0.00001 2.09405 A15 2.09816 0.00000 0.00004 -0.00002 0.00002 2.09819 A16 2.09044 0.00000 -0.00004 0.00003 -0.00002 2.09043 A17 2.09730 0.00000 0.00001 0.00001 0.00001 2.09732 A18 2.08862 -0.00000 0.00000 -0.00002 -0.00001 2.08861 A19 2.09724 0.00000 -0.00001 0.00001 -0.00000 2.09724 A20 2.09491 -0.00000 -0.00000 -0.00001 -0.00001 2.09490 A21 2.09324 0.00000 -0.00001 0.00001 -0.00000 2.09324 A22 2.09502 0.00000 0.00001 0.00001 0.00001 2.09503 A23 2.09503 -0.00000 -0.00000 -0.00000 -0.00000 2.09503 A24 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A25 2.08879 0.00000 -0.00000 0.00000 0.00000 2.08879 A26 2.09573 -0.00000 0.00001 -0.00000 0.00001 2.09574 A27 2.09363 -0.00000 -0.00001 -0.00000 -0.00001 2.09362 A28 2.09382 0.00000 -0.00000 0.00001 0.00000 2.09382 A29 2.04787 -0.00000 0.00000 -0.00001 -0.00001 2.04786 A30 2.15491 0.00000 -0.00001 0.00003 0.00002 2.15493 A31 2.08023 -0.00000 0.00001 -0.00001 -0.00001 2.08022 A32 2.09998 0.00000 0.00000 0.00001 0.00001 2.09999 A33 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A34 2.10672 -0.00000 -0.00001 -0.00000 -0.00001 2.10671 A35 2.08236 -0.00000 -0.00000 0.00000 -0.00000 2.08236 A36 2.10325 -0.00000 -0.00001 -0.00000 -0.00001 2.10324 A37 2.09757 0.00000 0.00001 0.00000 0.00001 2.09758 A38 2.12119 -0.00000 -0.00001 -0.00000 -0.00001 2.12118 A39 2.08217 -0.00000 0.00000 0.00000 0.00001 2.08217 A40 2.07983 0.00000 0.00000 0.00000 0.00001 2.07984 A41 2.09215 -0.00000 0.00001 -0.00000 0.00001 2.09216 A42 2.09187 0.00000 -0.00000 0.00000 -0.00000 2.09187 A43 2.09916 0.00000 -0.00000 -0.00000 -0.00001 2.09915 A44 2.09044 0.00000 -0.00001 0.00001 0.00000 2.09044 A45 2.10184 0.00000 -0.00000 0.00003 0.00002 2.10186 A46 2.09090 -0.00000 0.00001 -0.00003 -0.00002 2.09088 D1 2.37262 0.00001 0.00095 0.00002 0.00097 2.37359 D2 0.06691 0.00001 0.00046 0.00022 0.00067 0.06759 D3 -0.73898 0.00000 0.00095 -0.00007 0.00088 -0.73810 D4 -3.04468 0.00001 0.00046 0.00012 0.00058 -3.04410 D5 -3.11687 -0.00001 -0.00015 -0.00026 -0.00041 -3.11728 D6 0.00428 -0.00000 -0.00008 -0.00028 -0.00036 0.00392 D7 2.07888 -0.00001 -0.00020 -0.00019 -0.00039 2.07850 D8 -1.08315 -0.00000 -0.00012 -0.00021 -0.00034 -1.08348 D9 -0.00581 -0.00000 -0.00015 -0.00016 -0.00031 -0.00612 D10 3.11535 -0.00000 -0.00008 -0.00018 -0.00026 3.11508 D11 0.97882 0.00000 -0.00045 0.00009 -0.00036 0.97846 D12 -2.11966 0.00000 -0.00051 0.00013 -0.00038 -2.12004 D13 -0.93264 0.00000 -0.00007 0.00004 -0.00003 -0.93267 D14 2.25207 0.00000 -0.00013 0.00008 -0.00005 2.25202 D15 -2.98015 0.00000 0.00002 -0.00006 -0.00004 -2.98019 D16 0.20456 0.00000 -0.00005 -0.00002 -0.00006 0.20450 D17 -3.09221 -0.00000 0.00002 -0.00003 -0.00001 -3.09222 D18 0.08413 -0.00000 0.00002 -0.00006 -0.00003 0.08410 D19 0.00556 -0.00000 0.00008 -0.00007 0.00001 0.00557 D20 -3.10128 -0.00000 0.00008 -0.00010 -0.00001 -3.10129 D21 3.09206 0.00000 -0.00004 0.00005 0.00000 3.09206 D22 -0.04526 -0.00000 -0.00000 -0.00003 -0.00003 -0.04529 D23 -0.00753 0.00000 -0.00011 0.00009 -0.00002 -0.00755 D24 3.13834 -0.00000 -0.00006 0.00001 -0.00005 3.13829 D25 0.00087 0.00000 -0.00001 0.00001 -0.00000 0.00086 D26 -3.13368 0.00000 -0.00001 0.00002 0.00001 -3.13367 D27 3.10786 0.00000 -0.00001 0.00003 0.00002 3.10788 D28 -0.02669 0.00000 -0.00001 0.00004 0.00004 -0.02665 D29 -0.00536 0.00000 -0.00004 0.00005 0.00001 -0.00535 D30 -3.14029 0.00000 -0.00000 0.00001 0.00001 -3.14029 D31 3.12915 -0.00000 -0.00004 0.00004 -0.00001 3.12914 D32 -0.00578 -0.00000 -0.00001 -0.00000 -0.00001 -0.00579 D33 0.00339 -0.00000 0.00002 -0.00004 -0.00002 0.00337 D34 -3.13429 0.00000 0.00002 -0.00002 -0.00000 -3.13429 D35 3.13831 -0.00000 -0.00002 0.00000 -0.00002 3.13829 D36 0.00063 0.00000 -0.00002 0.00002 0.00000 0.00064 D37 0.00306 0.00000 0.00006 -0.00003 0.00003 0.00309 D38 3.14038 0.00000 0.00001 0.00005 0.00006 3.14044 D39 3.14077 -0.00000 0.00005 -0.00004 0.00001 3.14077 D40 -0.00510 0.00000 0.00001 0.00003 0.00004 -0.00506 D41 3.11588 0.00000 0.00008 0.00002 0.00010 3.11598 D42 -0.02073 0.00000 0.00007 0.00004 0.00011 -0.02061 D43 -0.00619 0.00000 0.00001 0.00004 0.00005 -0.00614 D44 3.14040 0.00000 0.00000 0.00006 0.00006 3.14046 D45 -3.11797 -0.00000 -0.00008 0.00004 -0.00005 -3.11801 D46 0.02777 -0.00000 -0.00009 -0.00002 -0.00011 0.02766 D47 0.00283 0.00000 -0.00001 0.00001 0.00000 0.00283 D48 -3.13462 -0.00000 -0.00002 -0.00004 -0.00006 -3.13468 D49 0.00508 -0.00000 0.00000 -0.00006 -0.00006 0.00503 D50 -3.13719 -0.00000 -0.00000 -0.00002 -0.00003 -3.13722 D51 -3.14158 -0.00000 0.00001 -0.00008 -0.00007 3.14153 D52 -0.00067 -0.00000 0.00001 -0.00005 -0.00004 -0.00071 D53 -0.00069 0.00000 -0.00002 0.00003 0.00001 -0.00067 D54 3.14064 0.00000 -0.00001 0.00003 0.00002 3.14065 D55 3.14159 -0.00000 -0.00001 -0.00000 -0.00002 3.14157 D56 -0.00028 -0.00000 -0.00000 -0.00001 -0.00001 -0.00029 D57 -0.00266 0.00000 0.00002 0.00002 0.00004 -0.00262 D58 3.14024 0.00000 0.00003 0.00003 0.00006 3.14029 D59 3.13921 0.00000 0.00001 0.00002 0.00003 3.13924 D60 -0.00108 0.00000 0.00002 0.00003 0.00005 -0.00103 D61 0.00149 -0.00000 -0.00000 -0.00004 -0.00005 0.00144 D62 3.13896 -0.00000 0.00000 0.00002 0.00002 3.13898 D63 -3.14142 -0.00000 -0.00001 -0.00005 -0.00006 -3.14148 D64 -0.00394 -0.00000 -0.00000 0.00001 0.00000 -0.00394 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002470 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-1.862459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036592 0.160949 0.044307 2 6 0 -0.099808 0.318168 1.510448 3 6 0 1.205409 0.141758 2.224031 4 6 0 2.341543 0.902957 1.905519 5 6 0 3.546743 0.660066 2.557922 6 6 0 3.630180 -0.342199 3.530686 7 6 0 2.501635 -1.097562 3.854059 8 6 0 1.290472 -0.856609 3.204794 9 1 0 0.413210 -1.445827 3.456561 10 1 0 2.560015 -1.871718 4.613038 11 1 0 4.572187 -0.527689 4.038255 12 1 0 4.420187 1.256609 2.312963 13 1 0 2.275893 1.703312 1.174119 14 35 0 -0.743616 2.253272 1.511880 15 1 0 -0.905525 -0.231554 1.987274 16 6 0 -0.918685 -0.535663 -0.781121 17 6 0 -0.622494 -0.567083 -2.182648 18 6 0 -1.437538 -1.264141 -3.051702 19 6 0 -2.562458 -1.936476 -2.548884 20 6 0 -2.879485 -1.917588 -1.177225 21 6 0 -2.073569 -1.229358 -0.295691 22 1 0 -2.320007 -1.213588 0.759272 23 1 0 -3.755866 -2.445485 -0.818530 24 1 0 -3.203934 -2.483990 -3.232757 25 1 0 -1.214002 -1.293284 -4.112119 26 1 0 0.252998 -0.039284 -2.546883 27 1 0 0.821577 0.629356 -0.431973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475901 0.000000 3 C 2.508811 1.497970 0.000000 4 C 3.109696 2.541309 1.404163 0.000000 5 C 4.405413 3.809387 2.421151 1.391809 0.000000 6 C 5.084606 4.293048 2.796619 2.419125 1.399202 7 C 4.747700 3.776812 2.423449 2.797233 2.421049 8 C 3.575640 2.486722 1.402093 2.426713 2.794549 9 H 3.798359 2.676233 2.160355 3.411888 3.880897 10 H 5.634484 4.636413 3.405348 3.882938 3.406914 11 H 6.137320 5.378924 3.882623 3.401630 2.157240 12 H 5.119585 4.685622 3.403762 2.147520 1.085713 13 H 3.000491 2.770504 2.164880 1.086197 2.149030 14 Br 2.651692 2.039391 2.960464 3.390649 4.694644 15 H 2.164307 1.085697 2.156723 3.440530 4.576386 16 C 1.394520 2.578929 3.741873 4.462818 5.702545 17 C 2.415086 3.833514 4.823122 5.259244 6.431286 18 C 3.684942 5.010632 6.065895 6.599379 7.746838 19 C 4.183758 5.256067 6.426243 7.207865 8.375191 20 C 3.727532 4.466408 5.700510 6.687146 7.867149 21 C 2.489543 3.090745 4.356679 5.374505 6.580344 22 H 2.759440 2.799969 4.051054 5.246302 6.415954 23 H 4.622877 5.140883 6.369086 7.470670 8.623977 24 H 5.269431 6.323423 7.490887 8.284057 9.433381 25 H 4.558175 5.954113 6.932510 7.326482 8.424352 26 H 2.614999 4.088298 4.868417 5.007367 6.115299 27 H 1.087521 2.172277 2.727534 2.801611 4.045608 6 7 8 9 10 6 C 0.000000 7 C 1.395979 0.000000 8 C 2.417655 1.395177 0.000000 9 H 3.401821 2.154254 1.086348 0.000000 10 H 2.157815 1.085714 2.150660 2.475398 0.000000 11 H 1.086007 2.155428 3.401838 4.298655 2.487092 12 H 2.159432 3.405574 3.880227 4.966571 4.305462 13 H 3.401708 3.883031 3.412900 4.312331 4.968675 14 Br 5.471941 5.219726 4.083482 4.336284 6.127536 15 H 4.792388 3.980401 2.587557 2.317827 4.647014 16 C 6.270668 5.787850 4.568468 4.534345 6.556169 17 C 7.125868 6.817875 5.724316 5.800479 7.616547 18 C 8.358203 7.952003 6.837533 6.768734 8.665900 19 C 8.823359 8.206491 7.008280 6.720172 8.805513 20 C 8.186698 7.412335 6.141361 5.704067 7.944647 21 C 6.925385 6.178210 4.869200 4.506698 6.780734 22 H 6.621539 5.730567 4.375336 3.847048 6.252941 23 H 8.825711 7.925043 6.646593 6.054496 8.349940 24 H 9.850712 9.203187 8.018111 7.675186 9.754716 25 H 9.098523 8.792284 7.745985 7.743126 9.523978 26 H 6.959451 6.866468 5.901369 6.168093 7.742391 27 H 4.953265 4.916799 3.956517 4.426493 5.893189 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.295766 2.468705 0.000000 14 Br 6.509537 5.319767 3.087713 0.000000 15 H 5.856581 5.539305 3.811344 2.535068 0.000000 16 C 7.305897 6.425663 4.363634 3.614783 2.785079 17 C 8.104684 6.997500 4.982291 4.649582 4.192963 18 C 9.323446 8.333471 6.360260 5.803448 5.171127 19 C 9.812148 9.087941 7.107633 6.111627 5.121418 20 C 9.201113 8.691498 6.724408 5.402712 4.093078 21 C 7.965017 7.426572 5.447817 4.143042 2.751703 22 H 7.663193 7.344796 5.459184 3.882080 2.114980 23 H 9.829689 9.505766 7.587179 6.048370 4.571485 24 H 10.824176 10.142697 8.184287 7.141876 6.132282 25 H 10.024705 8.917831 7.007372 6.665485 6.198792 26 H 7.890373 6.531685 4.579803 4.766824 4.683772 27 H 5.948846 4.569257 2.418253 2.977499 3.094641 16 17 18 19 20 16 C 0.000000 17 C 1.432828 0.000000 18 C 2.440374 1.380377 0.000000 19 C 2.790924 2.402671 1.403676 0.000000 20 C 2.431327 2.815803 2.453541 1.407946 0.000000 21 C 1.431995 2.470796 2.828664 2.411619 1.378501 22 H 2.189998 3.457515 3.912138 3.394885 2.135100 23 H 3.420295 3.899645 3.428888 2.162739 1.084150 24 H 3.876707 3.382468 2.154291 1.085792 2.156684 25 H 3.428812 2.144786 1.084114 2.162344 3.431791 26 H 2.176500 1.085230 2.147796 3.395016 3.900825 27 H 2.123131 2.565477 3.943591 4.745155 4.554139 21 22 23 24 25 21 C 0.000000 22 H 1.083479 0.000000 23 H 2.140666 2.463478 0.000000 24 H 3.387947 4.281535 2.476813 0.000000 25 H 3.912552 4.996003 4.316986 2.480099 0.000000 26 H 3.449211 4.350862 4.984777 4.289218 2.484868 27 H 3.443147 3.832108 5.527844 5.808791 4.624240 26 27 26 H 0.000000 27 H 2.289804 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632171 -0.099583 -0.511674 2 6 0 0.430362 0.229295 0.458453 3 6 0 1.751018 -0.428658 0.199843 4 6 0 2.429409 -0.291063 -1.021848 5 6 0 3.625548 -0.970455 -1.233532 6 6 0 4.154341 -1.791995 -0.231925 7 6 0 3.485741 -1.927234 0.986042 8 6 0 2.287586 -1.246574 1.204320 9 1 0 1.767671 -1.353476 2.152166 10 1 0 3.895806 -2.558268 1.768613 11 1 0 5.088561 -2.319404 -0.400697 12 1 0 4.149655 -0.854597 -2.177280 13 1 0 2.040807 0.369525 -1.791546 14 35 0 0.465483 2.236159 0.097370 15 1 0 0.129560 0.150470 1.498666 16 6 0 -1.963954 -0.418135 -0.247918 17 6 0 -2.799875 -0.731470 -1.368656 18 6 0 -4.120229 -1.084975 -1.175941 19 6 0 -4.636630 -1.128280 0.128574 20 6 0 -3.838802 -0.820120 1.246974 21 6 0 -2.517308 -0.469044 1.071861 22 1 0 -1.905081 -0.229771 1.933170 23 1 0 -4.266097 -0.861139 2.242523 24 1 0 -5.675471 -1.405513 0.279891 25 1 0 -4.754314 -1.326572 -2.021441 26 1 0 -2.377207 -0.690752 -2.367364 27 1 0 -0.316010 -0.116298 -1.552089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6690423 0.2676153 0.2211192 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.8040591301 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000007 -0.000128 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. Inv3: Mode=1 IEnd= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2239 1912. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2237 2105. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22059957 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004376 0.000001290 0.000015951 2 6 -0.000005149 0.000012831 -0.000012034 3 6 0.000008413 -0.000000886 0.000001365 4 6 0.000002166 -0.000002663 -0.000001429 5 6 0.000003970 -0.000010699 0.000003473 6 6 -0.000000695 -0.000005401 0.000000006 7 6 -0.000006593 -0.000001919 0.000001515 8 6 -0.000003051 -0.000001348 0.000001596 9 1 -0.000004267 0.000003530 0.000001706 10 1 -0.000006879 -0.000001428 0.000004177 11 1 -0.000002633 -0.000008870 0.000002978 12 1 0.000005185 -0.000010628 -0.000000677 13 1 0.000005351 -0.000007227 -0.000002944 14 35 0.000011566 -0.000002706 -0.000010062 15 1 -0.000000101 0.000005329 0.000000845 16 6 -0.000003095 0.000004295 -0.000005661 17 6 0.000000389 -0.000001446 0.000000160 18 6 -0.000000414 -0.000000306 -0.000000592 19 6 -0.000003661 0.000004371 0.000001325 20 6 -0.000004886 0.000006169 0.000000220 21 6 0.000002597 0.000007117 -0.000000902 22 1 -0.000003164 0.000008390 0.000000349 23 1 -0.000005109 0.000011314 0.000000688 24 1 -0.000004052 0.000005193 0.000000928 25 1 0.000000133 -0.000002467 0.000000747 26 1 0.000004053 -0.000005560 -0.000000716 27 1 0.000005551 -0.000006272 -0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015951 RMS 0.000005282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006854 RMS 0.000001323 Search for a local minimum. Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= 1.26D-07 DEPred=-1.86D-08 R=-6.75D+00 Trust test=-6.75D+00 RLast= 2.20D-03 DXMaxT set to 9.60D-02 ITU= -1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00353 0.00760 0.01007 0.01598 0.01857 Eigenvalues --- 0.01983 0.01998 0.02049 0.02065 0.02085 Eigenvalues --- 0.02101 0.02111 0.02115 0.02125 0.02133 Eigenvalues --- 0.02139 0.02150 0.02150 0.02178 0.02225 Eigenvalues --- 0.02251 0.02349 0.02919 0.04932 0.08352 Eigenvalues --- 0.11118 0.12554 0.13131 0.15892 0.15955 Eigenvalues --- 0.15988 0.15998 0.16001 0.16002 0.16013 Eigenvalues --- 0.16015 0.16053 0.16338 0.18066 0.21953 Eigenvalues --- 0.21962 0.22023 0.22050 0.22694 0.23585 Eigenvalues --- 0.23708 0.25209 0.26666 0.30619 0.33462 Eigenvalues --- 0.34851 0.35040 0.35065 0.35161 0.35202 Eigenvalues --- 0.35208 0.35421 0.35474 0.35566 0.35790 Eigenvalues --- 0.35889 0.36110 0.39275 0.40611 0.41625 Eigenvalues --- 0.41779 0.43670 0.44281 0.45232 0.45485 Eigenvalues --- 0.45928 0.46243 0.46707 0.47779 0.48767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.78408217D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27667 0.00000 0.00000 0.72333 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019041 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78905 -0.00001 -0.00013 0.00010 -0.00003 2.78902 R2 5.01097 -0.00001 -0.00023 -0.00003 -0.00026 5.01071 R3 2.63526 0.00000 0.00012 -0.00011 0.00001 2.63527 R4 2.05512 0.00000 0.00000 -0.00000 0.00000 2.05512 R5 2.83075 0.00000 0.00008 -0.00006 0.00002 2.83078 R6 3.85389 -0.00000 -0.00036 0.00031 -0.00005 3.85384 R7 2.05167 0.00000 0.00002 -0.00002 0.00001 2.05168 R8 2.65348 -0.00000 -0.00008 0.00007 -0.00001 2.65348 R9 2.64957 0.00000 -0.00002 0.00002 0.00001 2.64958 R10 2.63014 0.00000 0.00005 -0.00005 0.00001 2.63014 R11 2.05261 -0.00000 -0.00004 0.00004 -0.00000 2.05261 R12 2.64411 -0.00000 -0.00005 0.00004 -0.00001 2.64410 R13 2.05170 0.00000 0.00001 -0.00000 0.00000 2.05170 R14 2.63802 0.00000 0.00004 -0.00004 0.00000 2.63802 R15 2.05225 -0.00000 -0.00000 -0.00000 -0.00000 2.05225 R16 2.63650 -0.00000 -0.00004 0.00003 -0.00000 2.63650 R17 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R18 2.05290 -0.00000 -0.00002 0.00002 0.00000 2.05290 R19 2.70765 -0.00000 -0.00002 0.00001 -0.00001 2.70765 R20 2.70608 -0.00000 -0.00003 0.00002 -0.00001 2.70607 R21 2.60853 0.00000 0.00001 -0.00001 0.00000 2.60854 R22 2.05079 0.00000 0.00001 -0.00001 0.00000 2.05079 R23 2.65256 0.00000 0.00001 -0.00001 0.00000 2.65256 R24 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R25 2.66063 -0.00000 -0.00002 0.00002 -0.00000 2.66063 R26 2.05185 0.00000 -0.00000 0.00000 0.00000 2.05185 R27 2.60499 0.00000 0.00002 -0.00002 0.00000 2.60499 R28 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R29 2.04748 0.00000 0.00001 -0.00001 0.00000 2.04748 A1 2.23206 0.00000 0.00002 -0.00000 0.00002 2.23208 A2 2.00752 0.00000 0.00037 -0.00038 -0.00001 2.00751 A3 2.15687 -0.00000 0.00071 -0.00080 -0.00009 2.15678 A4 1.68397 0.00000 -0.00015 0.00016 0.00001 1.68398 A5 2.04325 -0.00000 -0.00039 0.00039 -0.00000 2.04324 A6 2.00794 -0.00000 -0.00000 0.00001 0.00000 2.00794 A7 1.99779 0.00000 -0.00003 0.00006 0.00002 1.99781 A8 1.96760 0.00000 0.00005 -0.00003 0.00002 1.96762 A9 1.95820 -0.00000 -0.00010 0.00010 -0.00000 1.95820 A10 1.81920 -0.00000 0.00005 -0.00001 0.00004 1.81924 A11 2.13306 -0.00000 -0.00001 0.00001 -0.00000 2.13306 A12 2.06002 0.00000 -0.00001 0.00001 -0.00000 2.06001 A13 2.08931 0.00000 0.00003 -0.00003 0.00001 2.08931 A14 2.09405 -0.00000 -0.00003 0.00003 -0.00000 2.09405 A15 2.09819 -0.00000 0.00001 -0.00002 -0.00001 2.09818 A16 2.09043 0.00000 0.00003 -0.00001 0.00001 2.09044 A17 2.09732 -0.00000 0.00001 -0.00001 -0.00000 2.09731 A18 2.08861 -0.00000 -0.00003 0.00002 -0.00000 2.08860 A19 2.09724 0.00000 0.00002 -0.00001 0.00001 2.09724 A20 2.09490 0.00000 -0.00001 0.00001 0.00000 2.09490 A21 2.09324 -0.00000 0.00002 -0.00002 -0.00000 2.09324 A22 2.09503 -0.00000 -0.00002 0.00002 -0.00000 2.09503 A23 2.09503 0.00000 -0.00002 0.00002 0.00000 2.09503 A24 2.09935 -0.00000 -0.00001 0.00001 -0.00000 2.09935 A25 2.08879 0.00000 0.00003 -0.00003 0.00000 2.08880 A26 2.09574 -0.00000 0.00001 -0.00002 -0.00001 2.09573 A27 2.09362 0.00000 -0.00005 0.00006 0.00001 2.09363 A28 2.09382 -0.00000 0.00004 -0.00005 -0.00000 2.09382 A29 2.04786 0.00000 -0.00005 0.00007 0.00001 2.04787 A30 2.15493 -0.00000 0.00005 -0.00007 -0.00001 2.15491 A31 2.08022 0.00000 -0.00000 0.00000 0.00000 2.08022 A32 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A33 2.07647 -0.00000 0.00002 -0.00002 -0.00000 2.07647 A34 2.10671 0.00000 -0.00002 0.00002 -0.00000 2.10671 A35 2.08236 -0.00000 0.00001 -0.00001 0.00000 2.08236 A36 2.10324 -0.00000 -0.00002 0.00001 -0.00000 2.10324 A37 2.09758 0.00000 0.00001 -0.00000 0.00000 2.09758 A38 2.12118 -0.00000 -0.00002 0.00002 -0.00000 2.12117 A39 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A40 2.07984 0.00000 0.00002 -0.00002 0.00000 2.07984 A41 2.09216 -0.00000 0.00001 -0.00001 -0.00000 2.09216 A42 2.09187 0.00000 0.00002 -0.00001 0.00000 2.09187 A43 2.09915 0.00000 -0.00002 0.00002 -0.00000 2.09915 A44 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09045 A45 2.10186 0.00000 0.00008 -0.00007 0.00000 2.10186 A46 2.09088 -0.00000 -0.00008 0.00007 -0.00001 2.09087 D1 2.37359 0.00000 -0.00107 0.00121 0.00014 2.37373 D2 0.06759 0.00000 -0.00088 0.00099 0.00012 0.06770 D3 -0.73810 -0.00000 -0.00073 0.00083 0.00010 -0.73800 D4 -3.04410 0.00000 -0.00054 0.00061 0.00007 -3.04403 D5 -3.11728 -0.00000 0.00047 -0.00070 -0.00023 -3.11751 D6 0.00392 -0.00000 0.00030 -0.00054 -0.00023 0.00369 D7 2.07850 -0.00000 0.00017 -0.00044 -0.00027 2.07823 D8 -1.08348 -0.00000 0.00001 -0.00028 -0.00027 -1.08376 D9 -0.00612 -0.00000 0.00014 -0.00033 -0.00019 -0.00631 D10 3.11508 -0.00000 -0.00003 -0.00016 -0.00019 3.11489 D11 0.97846 0.00000 -0.00224 0.00247 0.00023 0.97869 D12 -2.12004 0.00000 -0.00246 0.00271 0.00024 -2.11979 D13 -0.93267 0.00000 -0.00236 0.00270 0.00033 -0.93233 D14 2.25202 0.00000 -0.00259 0.00294 0.00035 2.25237 D15 -2.98019 0.00000 -0.00240 0.00266 0.00027 -2.97993 D16 0.20450 0.00000 -0.00262 0.00290 0.00028 0.20478 D17 -3.09222 -0.00000 -0.00038 0.00038 -0.00000 -3.09223 D18 0.08410 -0.00000 -0.00054 0.00052 -0.00002 0.08408 D19 0.00557 -0.00000 -0.00016 0.00014 -0.00002 0.00555 D20 -3.10129 -0.00000 -0.00031 0.00028 -0.00004 -3.10133 D21 3.09206 0.00000 0.00045 -0.00046 -0.00001 3.09205 D22 -0.04529 0.00000 0.00029 -0.00028 0.00001 -0.04528 D23 -0.00755 0.00000 0.00024 -0.00023 0.00001 -0.00754 D24 3.13829 0.00000 0.00007 -0.00005 0.00002 3.13831 D25 0.00086 0.00000 -0.00001 0.00003 0.00002 0.00088 D26 -3.13367 0.00000 -0.00004 0.00006 0.00001 -3.13365 D27 3.10788 0.00000 0.00014 -0.00011 0.00004 3.10791 D28 -0.02665 0.00000 0.00011 -0.00008 0.00003 -0.02662 D29 -0.00535 -0.00000 0.00010 -0.00011 -0.00001 -0.00536 D30 -3.14029 0.00000 0.00007 -0.00007 0.00000 -3.14028 D31 3.12914 -0.00000 0.00014 -0.00014 -0.00000 3.12914 D32 -0.00579 0.00000 0.00010 -0.00010 0.00001 -0.00578 D33 0.00337 -0.00000 -0.00002 0.00002 -0.00001 0.00336 D34 -3.13429 -0.00000 -0.00005 0.00004 -0.00000 -3.13429 D35 3.13829 -0.00000 0.00001 -0.00003 -0.00002 3.13828 D36 0.00064 -0.00000 -0.00001 0.00000 -0.00001 0.00062 D37 0.00309 0.00000 -0.00015 0.00016 0.00001 0.00310 D38 3.14044 -0.00000 0.00002 -0.00003 -0.00001 3.14043 D39 3.14077 0.00000 -0.00012 0.00013 0.00000 3.14078 D40 -0.00506 -0.00000 0.00004 -0.00005 -0.00001 -0.00507 D41 3.11598 0.00000 -0.00035 0.00042 0.00007 3.11604 D42 -0.02061 -0.00000 -0.00021 0.00025 0.00003 -0.02058 D43 -0.00614 0.00000 -0.00019 0.00026 0.00007 -0.00607 D44 3.14046 0.00000 -0.00005 0.00009 0.00003 3.14049 D45 -3.11801 0.00000 0.00036 -0.00038 -0.00001 -3.11803 D46 0.02766 -0.00000 0.00039 -0.00045 -0.00005 0.02761 D47 0.00283 -0.00000 0.00019 -0.00021 -0.00002 0.00282 D48 -3.13468 -0.00000 0.00022 -0.00028 -0.00005 -3.13473 D49 0.00503 -0.00000 0.00009 -0.00015 -0.00006 0.00496 D50 -3.13722 -0.00000 0.00008 -0.00013 -0.00005 -3.13727 D51 3.14153 -0.00000 -0.00006 0.00003 -0.00003 3.14150 D52 -0.00071 -0.00000 -0.00006 0.00005 -0.00002 -0.00073 D53 -0.00067 0.00000 0.00003 -0.00002 0.00001 -0.00066 D54 3.14065 0.00000 0.00001 0.00003 0.00003 3.14069 D55 3.14157 0.00000 0.00003 -0.00004 -0.00001 3.14156 D56 -0.00029 0.00000 0.00001 0.00001 0.00002 -0.00027 D57 -0.00262 0.00000 -0.00003 0.00007 0.00004 -0.00258 D58 3.14029 0.00000 -0.00005 0.00008 0.00004 3.14033 D59 3.13924 0.00000 -0.00001 0.00003 0.00002 3.13926 D60 -0.00103 0.00000 -0.00003 0.00004 0.00001 -0.00102 D61 0.00144 -0.00000 -0.00008 0.00005 -0.00004 0.00140 D62 3.13898 -0.00000 -0.00011 0.00011 0.00000 3.13898 D63 -3.14148 -0.00000 -0.00007 0.00003 -0.00003 -3.14151 D64 -0.00394 0.00000 -0.00009 0.00010 0.00001 -0.00393 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-3.326606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4759 -DE/DX = 0.0 ! ! R2 R(1,14) 2.6517 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3945 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.498 -DE/DX = 0.0 ! ! R6 R(2,14) 2.0394 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4042 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0862 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0857 -DE/DX = 0.0 ! ! R14 R(6,7) 1.396 -DE/DX = 0.0 ! ! R15 R(6,11) 1.086 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0857 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4328 -DE/DX = 0.0 ! ! R20 R(16,21) 1.432 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3804 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0852 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4037 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0841 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4079 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0858 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3785 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0842 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,16) 127.8875 -DE/DX = 0.0 ! ! A2 A(2,1,27) 115.0224 -DE/DX = 0.0 ! ! A3 A(14,1,16) 123.5795 -DE/DX = 0.0 ! ! A4 A(14,1,27) 96.4842 -DE/DX = 0.0 ! ! A5 A(16,1,27) 117.0696 -DE/DX = 0.0 ! ! A6 A(1,2,3) 115.0464 -DE/DX = 0.0 ! ! A7 A(1,2,15) 114.4649 -DE/DX = 0.0 ! ! A8 A(3,2,14) 112.7353 -DE/DX = 0.0 ! ! A9 A(3,2,15) 112.1964 -DE/DX = 0.0 ! ! A10 A(14,2,15) 104.2323 -DE/DX = 0.0 ! ! A11 A(2,3,4) 122.2156 -DE/DX = 0.0 ! ! A12 A(2,3,8) 118.0302 -DE/DX = 0.0 ! ! A13 A(4,3,8) 119.7085 -DE/DX = 0.0 ! ! A14 A(3,4,5) 119.9803 -DE/DX = 0.0 ! ! A15 A(3,4,13) 120.2173 -DE/DX = 0.0 ! ! A16 A(5,4,13) 119.7726 -DE/DX = 0.0 ! ! A17 A(4,5,6) 120.1674 -DE/DX = 0.0 ! ! A18 A(4,5,12) 119.6685 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.1629 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.0287 -DE/DX = 0.0 ! ! A21 A(5,6,11) 119.9339 -DE/DX = 0.0 ! ! A22 A(7,6,11) 120.0363 -DE/DX = 0.0 ! ! A23 A(6,7,8) 120.0364 -DE/DX = 0.0 ! ! A24 A(6,7,10) 120.2841 -DE/DX = 0.0 ! ! A25 A(8,7,10) 119.6791 -DE/DX = 0.0 ! ! A26 A(3,8,7) 120.077 -DE/DX = 0.0 ! ! A27 A(3,8,9) 119.9555 -DE/DX = 0.0 ! ! A28 A(7,8,9) 119.9671 -DE/DX = 0.0 ! ! A29 A(1,16,17) 117.3338 -DE/DX = 0.0 ! ! A30 A(1,16,21) 123.4682 -DE/DX = 0.0 ! ! A31 A(17,16,21) 119.1879 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.3208 -DE/DX = 0.0 ! ! A33 A(16,17,26) 118.9731 -DE/DX = 0.0 ! ! A34 A(18,17,26) 120.7055 -DE/DX = 0.0 ! ! A35 A(17,18,19) 119.3106 -DE/DX = 0.0 ! ! A36 A(17,18,25) 120.507 -DE/DX = 0.0 ! ! A37 A(19,18,25) 120.1824 -DE/DX = 0.0 ! ! A38 A(18,19,20) 121.5344 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.2996 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.166 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.8719 -DE/DX = 0.0 ! ! A42 A(19,20,23) 119.8554 -DE/DX = 0.0 ! ! A43 A(21,20,23) 120.2727 -DE/DX = 0.0 ! ! A44 A(16,21,20) 119.7735 -DE/DX = 0.0 ! ! A45 A(16,21,22) 120.4277 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.7984 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 135.9965 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 3.8724 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -42.2901 -DE/DX = 0.0 ! ! D4 D(27,1,2,15) -174.4141 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -178.6071 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) 0.2248 -DE/DX = 0.0 ! ! D7 D(14,1,16,17) 119.089 -DE/DX = 0.0 ! ! D8 D(14,1,16,21) -62.0791 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) -0.3507 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) 178.4812 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 56.0614 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -121.4693 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -53.4379 -DE/DX = 0.0 ! ! D14 D(14,2,3,8) 129.0313 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) -170.7524 -DE/DX = 0.0 ! ! D16 D(15,2,3,8) 11.7168 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -177.1713 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 4.8186 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.3192 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) -177.6909 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 177.1621 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -2.5947 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.4326 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.8105 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0494 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -179.546 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) 178.0684 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) -1.527 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.3068 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9252 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) 179.2866 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) -0.3318 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.193 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.5815 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.811 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0365 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.1771 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) 179.9339 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) 179.9531 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.2901 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) 178.5323 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) -1.1811 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) -0.3516 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) 179.935 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) -178.6491 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) 1.5848 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) 0.1623 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) -179.6038 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.2881 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) -179.7493 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) 179.9965 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) -0.0409 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0385 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.9462 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) 179.9987 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) -0.0165 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1501 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) 179.9255 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) 179.8652 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) -0.0592 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) 0.0825 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) 179.8501 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) -179.9935 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) -0.2258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036592 0.160949 0.044307 2 6 0 -0.099808 0.318168 1.510448 3 6 0 1.205409 0.141758 2.224031 4 6 0 2.341543 0.902957 1.905519 5 6 0 3.546743 0.660066 2.557922 6 6 0 3.630180 -0.342199 3.530686 7 6 0 2.501635 -1.097562 3.854059 8 6 0 1.290472 -0.856609 3.204794 9 1 0 0.413210 -1.445827 3.456561 10 1 0 2.560015 -1.871718 4.613038 11 1 0 4.572187 -0.527689 4.038255 12 1 0 4.420187 1.256609 2.312963 13 1 0 2.275893 1.703312 1.174119 14 35 0 -0.743616 2.253272 1.511880 15 1 0 -0.905525 -0.231554 1.987274 16 6 0 -0.918685 -0.535663 -0.781121 17 6 0 -0.622494 -0.567083 -2.182648 18 6 0 -1.437538 -1.264141 -3.051702 19 6 0 -2.562458 -1.936476 -2.548884 20 6 0 -2.879485 -1.917588 -1.177225 21 6 0 -2.073569 -1.229358 -0.295691 22 1 0 -2.320007 -1.213588 0.759272 23 1 0 -3.755866 -2.445485 -0.818530 24 1 0 -3.203934 -2.483990 -3.232757 25 1 0 -1.214002 -1.293284 -4.112119 26 1 0 0.252998 -0.039284 -2.546883 27 1 0 0.821577 0.629356 -0.431973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475901 0.000000 3 C 2.508811 1.497970 0.000000 4 C 3.109696 2.541309 1.404163 0.000000 5 C 4.405413 3.809387 2.421151 1.391809 0.000000 6 C 5.084606 4.293048 2.796619 2.419125 1.399202 7 C 4.747700 3.776812 2.423449 2.797233 2.421049 8 C 3.575640 2.486722 1.402093 2.426713 2.794549 9 H 3.798359 2.676233 2.160355 3.411888 3.880897 10 H 5.634484 4.636413 3.405348 3.882938 3.406914 11 H 6.137320 5.378924 3.882623 3.401630 2.157240 12 H 5.119585 4.685622 3.403762 2.147520 1.085713 13 H 3.000491 2.770504 2.164880 1.086197 2.149030 14 Br 2.651692 2.039391 2.960464 3.390649 4.694644 15 H 2.164307 1.085697 2.156723 3.440530 4.576386 16 C 1.394520 2.578929 3.741873 4.462818 5.702545 17 C 2.415086 3.833514 4.823122 5.259244 6.431286 18 C 3.684942 5.010632 6.065895 6.599379 7.746838 19 C 4.183758 5.256067 6.426243 7.207865 8.375191 20 C 3.727532 4.466408 5.700510 6.687146 7.867149 21 C 2.489543 3.090745 4.356679 5.374505 6.580344 22 H 2.759440 2.799969 4.051054 5.246302 6.415954 23 H 4.622877 5.140883 6.369086 7.470670 8.623977 24 H 5.269431 6.323423 7.490887 8.284057 9.433381 25 H 4.558175 5.954113 6.932510 7.326482 8.424352 26 H 2.614999 4.088298 4.868417 5.007367 6.115299 27 H 1.087521 2.172277 2.727534 2.801611 4.045608 6 7 8 9 10 6 C 0.000000 7 C 1.395979 0.000000 8 C 2.417655 1.395177 0.000000 9 H 3.401821 2.154254 1.086348 0.000000 10 H 2.157815 1.085714 2.150660 2.475398 0.000000 11 H 1.086007 2.155428 3.401838 4.298655 2.487092 12 H 2.159432 3.405574 3.880227 4.966571 4.305462 13 H 3.401708 3.883031 3.412900 4.312331 4.968675 14 Br 5.471941 5.219726 4.083482 4.336284 6.127536 15 H 4.792388 3.980401 2.587557 2.317827 4.647014 16 C 6.270668 5.787850 4.568468 4.534345 6.556169 17 C 7.125868 6.817875 5.724316 5.800479 7.616547 18 C 8.358203 7.952003 6.837533 6.768734 8.665900 19 C 8.823359 8.206491 7.008280 6.720172 8.805513 20 C 8.186698 7.412335 6.141361 5.704067 7.944647 21 C 6.925385 6.178210 4.869200 4.506698 6.780734 22 H 6.621539 5.730567 4.375336 3.847048 6.252941 23 H 8.825711 7.925043 6.646593 6.054496 8.349940 24 H 9.850712 9.203187 8.018111 7.675186 9.754716 25 H 9.098523 8.792284 7.745985 7.743126 9.523978 26 H 6.959451 6.866468 5.901369 6.168093 7.742391 27 H 4.953265 4.916799 3.956517 4.426493 5.893189 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.295766 2.468705 0.000000 14 Br 6.509537 5.319767 3.087713 0.000000 15 H 5.856581 5.539305 3.811344 2.535068 0.000000 16 C 7.305897 6.425663 4.363634 3.614783 2.785079 17 C 8.104684 6.997500 4.982291 4.649582 4.192963 18 C 9.323446 8.333471 6.360260 5.803448 5.171127 19 C 9.812148 9.087941 7.107633 6.111627 5.121418 20 C 9.201113 8.691498 6.724408 5.402712 4.093078 21 C 7.965017 7.426572 5.447817 4.143042 2.751703 22 H 7.663193 7.344796 5.459184 3.882080 2.114980 23 H 9.829689 9.505766 7.587179 6.048370 4.571485 24 H 10.824176 10.142697 8.184287 7.141876 6.132282 25 H 10.024705 8.917831 7.007372 6.665485 6.198792 26 H 7.890373 6.531685 4.579803 4.766824 4.683772 27 H 5.948846 4.569257 2.418253 2.977499 3.094641 16 17 18 19 20 16 C 0.000000 17 C 1.432828 0.000000 18 C 2.440374 1.380377 0.000000 19 C 2.790924 2.402671 1.403676 0.000000 20 C 2.431327 2.815803 2.453541 1.407946 0.000000 21 C 1.431995 2.470796 2.828664 2.411619 1.378501 22 H 2.189998 3.457515 3.912138 3.394885 2.135100 23 H 3.420295 3.899645 3.428888 2.162739 1.084150 24 H 3.876707 3.382468 2.154291 1.085792 2.156684 25 H 3.428812 2.144786 1.084114 2.162344 3.431791 26 H 2.176500 1.085230 2.147796 3.395016 3.900825 27 H 2.123131 2.565477 3.943591 4.745155 4.554139 21 22 23 24 25 21 C 0.000000 22 H 1.083479 0.000000 23 H 2.140666 2.463478 0.000000 24 H 3.387947 4.281535 2.476813 0.000000 25 H 3.912552 4.996003 4.316986 2.480099 0.000000 26 H 3.449211 4.350862 4.984777 4.289218 2.484868 27 H 3.443147 3.832108 5.527844 5.808791 4.624240 26 27 26 H 0.000000 27 H 2.289804 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632171 -0.099583 -0.511674 2 6 0 0.430362 0.229295 0.458453 3 6 0 1.751018 -0.428658 0.199843 4 6 0 2.429409 -0.291063 -1.021848 5 6 0 3.625548 -0.970455 -1.233532 6 6 0 4.154341 -1.791995 -0.231925 7 6 0 3.485741 -1.927234 0.986042 8 6 0 2.287586 -1.246574 1.204320 9 1 0 1.767671 -1.353476 2.152166 10 1 0 3.895806 -2.558268 1.768613 11 1 0 5.088561 -2.319404 -0.400697 12 1 0 4.149655 -0.854597 -2.177280 13 1 0 2.040807 0.369525 -1.791546 14 35 0 0.465483 2.236159 0.097370 15 1 0 0.129560 0.150470 1.498666 16 6 0 -1.963954 -0.418135 -0.247918 17 6 0 -2.799875 -0.731470 -1.368656 18 6 0 -4.120229 -1.084975 -1.175941 19 6 0 -4.636630 -1.128280 0.128574 20 6 0 -3.838802 -0.820120 1.246974 21 6 0 -2.517308 -0.469044 1.071861 22 1 0 -1.905081 -0.229771 1.933170 23 1 0 -4.266097 -0.861139 2.242523 24 1 0 -5.675471 -1.405513 0.279891 25 1 0 -4.754314 -1.326572 -2.021441 26 1 0 -2.377207 -0.690752 -2.367364 27 1 0 -0.316010 -0.116298 -1.552089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6690423 0.2676153 0.2211192 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93876 -61.90049 -56.42129 -56.41739 -56.41699 Alpha occ. eigenvalues -- -10.30740 -10.29576 -10.26140 -10.25616 -10.25468 Alpha occ. eigenvalues -- -10.25384 -10.23560 -10.23446 -10.23092 -10.21369 Alpha occ. eigenvalues -- -10.21293 -10.20861 -10.20712 -10.20662 -8.61115 Alpha occ. eigenvalues -- -6.56502 -6.55278 -6.55124 -2.68058 -2.67757 Alpha occ. eigenvalues -- -2.67634 -2.66659 -2.66655 -0.92136 -0.89289 Alpha occ. eigenvalues -- -0.86047 -0.81643 -0.79856 -0.77254 -0.76411 Alpha occ. eigenvalues -- -0.74047 -0.68745 -0.65404 -0.63402 -0.62087 Alpha occ. eigenvalues -- -0.59626 -0.56555 -0.54169 -0.51910 -0.50927 Alpha occ. eigenvalues -- -0.48801 -0.47546 -0.46982 -0.46360 -0.45273 Alpha occ. eigenvalues -- -0.44485 -0.43793 -0.42703 -0.41180 -0.40195 Alpha occ. eigenvalues -- -0.38632 -0.37595 -0.37120 -0.36108 -0.33284 Alpha occ. eigenvalues -- -0.31114 -0.30393 -0.30129 -0.27008 -0.26731 Alpha virt. eigenvalues -- -0.16689 -0.06708 -0.04295 -0.02053 -0.01387 Alpha virt. eigenvalues -- 0.00294 0.06943 0.07569 0.08531 0.10686 Alpha virt. eigenvalues -- 0.11883 0.13177 0.13554 0.14171 0.14534 Alpha virt. eigenvalues -- 0.15307 0.16879 0.17819 0.18952 0.19456 Alpha virt. eigenvalues -- 0.20411 0.21472 0.24037 0.26523 0.26854 Alpha virt. eigenvalues -- 0.28299 0.29025 0.30657 0.30939 0.31480 Alpha virt. eigenvalues -- 0.33135 0.37109 0.40078 0.40335 0.41641 Alpha virt. eigenvalues -- 0.42878 0.44175 0.45489 0.46165 0.46476 Alpha virt. eigenvalues -- 0.48143 0.48863 0.49156 0.49515 0.50804 Alpha virt. eigenvalues -- 0.51783 0.52223 0.53811 0.54392 0.54730 Alpha virt. eigenvalues -- 0.55527 0.55652 0.56494 0.57152 0.57167 Alpha virt. eigenvalues -- 0.57924 0.57955 0.58700 0.59285 0.59649 Alpha virt. eigenvalues -- 0.60299 0.60736 0.61806 0.63496 0.64095 Alpha virt. eigenvalues -- 0.66426 0.69450 0.72675 0.73347 0.76776 Alpha virt. eigenvalues -- 0.78139 0.79482 0.79901 0.80531 0.81159 Alpha virt. eigenvalues -- 0.81921 0.82831 0.83365 0.83986 0.85029 Alpha virt. eigenvalues -- 0.86282 0.87706 0.88239 0.90156 0.91084 Alpha virt. eigenvalues -- 0.91407 0.93293 0.94689 0.95584 0.96833 Alpha virt. eigenvalues -- 0.98527 0.99365 1.02745 1.04073 1.08533 Alpha virt. eigenvalues -- 1.08915 1.10039 1.11357 1.13197 1.15438 Alpha virt. eigenvalues -- 1.16521 1.17358 1.19967 1.24722 1.26818 Alpha virt. eigenvalues -- 1.29769 1.33097 1.37245 1.38600 1.39958 Alpha virt. eigenvalues -- 1.40796 1.41296 1.42367 1.43335 1.44425 Alpha virt. eigenvalues -- 1.45300 1.46329 1.46611 1.48278 1.48535 Alpha virt. eigenvalues -- 1.50532 1.54866 1.58853 1.62312 1.70616 Alpha virt. eigenvalues -- 1.74516 1.78096 1.79043 1.79845 1.82211 Alpha virt. eigenvalues -- 1.83843 1.86725 1.87288 1.88654 1.89142 Alpha virt. eigenvalues -- 1.90572 1.91240 1.92332 1.95803 1.98962 Alpha virt. eigenvalues -- 2.00148 2.03492 2.04155 2.06727 2.07906 Alpha virt. eigenvalues -- 2.10880 2.11419 2.12325 2.13242 2.14271 Alpha virt. eigenvalues -- 2.15510 2.19486 2.23245 2.23971 2.26009 Alpha virt. eigenvalues -- 2.26846 2.28538 2.29055 2.33860 2.37369 Alpha virt. eigenvalues -- 2.42719 2.44204 2.51969 2.55242 2.55628 Alpha virt. eigenvalues -- 2.57370 2.59167 2.59484 2.63499 2.67612 Alpha virt. eigenvalues -- 2.69857 2.70623 2.70763 2.72343 2.72921 Alpha virt. eigenvalues -- 2.75678 2.81268 2.85718 2.89543 3.04987 Alpha virt. eigenvalues -- 3.10573 3.35065 3.39059 4.02704 4.05363 Alpha virt. eigenvalues -- 4.07014 4.07421 4.09767 4.12091 4.18203 Alpha virt. eigenvalues -- 4.27223 4.28098 4.31500 4.37896 4.42409 Alpha virt. eigenvalues -- 4.66514 4.68312 8.61039 73.32892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167497 0.295682 -0.027950 -0.005804 0.000077 -0.000001 2 C 0.295682 5.305293 0.296485 -0.066027 0.005949 0.000422 3 C -0.027950 0.296485 4.738523 0.524068 -0.018868 -0.033588 4 C -0.005804 -0.066027 0.524068 4.978281 0.532400 -0.038462 5 C 0.000077 0.005949 -0.018868 0.532400 4.859832 0.539274 6 C -0.000001 0.000422 -0.033588 -0.038462 0.539274 4.858390 7 C -0.000242 0.006322 -0.023447 -0.043367 -0.026737 0.545127 8 C 0.001672 -0.041858 0.539005 -0.045244 -0.043082 -0.038141 9 H 0.000123 -0.009288 -0.043098 0.005143 0.000248 0.004383 10 H 0.000001 -0.000182 0.003818 0.000735 0.004251 -0.039792 11 H -0.000000 0.000007 0.000594 0.004743 -0.040523 0.364187 12 H 0.000002 -0.000180 0.003400 -0.037311 0.363268 -0.039283 13 H 0.000520 -0.009931 -0.046687 0.360861 -0.034042 0.004290 14 Br -0.034722 0.221123 -0.053975 -0.003924 0.000189 0.000019 15 H -0.042442 0.364676 -0.031894 0.004604 -0.000111 0.000001 16 C 0.462670 -0.023847 0.002764 0.000608 -0.000003 -0.000001 17 C -0.033799 0.005341 -0.000187 -0.000021 -0.000000 0.000000 18 C 0.006771 -0.000247 0.000001 -0.000000 0.000000 -0.000000 19 C 0.000287 0.000006 0.000000 0.000000 -0.000000 -0.000000 20 C 0.007544 0.000244 -0.000009 0.000000 0.000000 0.000000 21 C -0.060675 -0.007755 0.000143 -0.000007 0.000000 0.000000 22 H -0.010542 0.003713 0.000166 0.000000 -0.000000 0.000000 23 H -0.000196 0.000003 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000174 0.000002 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.007056 0.000202 -0.000002 -0.000003 -0.000000 -0.000000 27 H 0.350588 -0.045353 -0.004408 0.005086 0.000011 -0.000000 7 8 9 10 11 12 1 C -0.000242 0.001672 0.000123 0.000001 -0.000000 0.000002 2 C 0.006322 -0.041858 -0.009288 -0.000182 0.000007 -0.000180 3 C -0.023447 0.539005 -0.043098 0.003818 0.000594 0.003400 4 C -0.043367 -0.045244 0.005143 0.000735 0.004743 -0.037311 5 C -0.026737 -0.043082 0.000248 0.004251 -0.040523 0.363268 6 C 0.545127 -0.038141 0.004383 -0.039792 0.364187 -0.039283 7 C 4.864200 0.526844 -0.036927 0.363314 -0.040733 0.004229 8 C 0.526844 4.943897 0.360086 -0.037656 0.004661 0.000777 9 H -0.036927 0.360086 0.545187 -0.004889 -0.000151 0.000014 10 H 0.363314 -0.037656 -0.004889 0.549051 -0.005018 -0.000157 11 H -0.040733 0.004661 -0.000151 -0.005018 0.551368 -0.004931 12 H 0.004229 0.000777 0.000014 -0.000157 -0.004931 0.548113 13 H 0.000325 0.004690 -0.000139 0.000014 -0.000153 -0.004783 14 Br -0.000115 0.000868 0.000030 0.000002 -0.000000 -0.000002 15 H 0.000137 -0.003487 0.006283 -0.000009 -0.000000 0.000002 16 C -0.000003 -0.000076 0.000015 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000004 0.000001 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C 0.000000 0.000002 -0.000007 -0.000000 0.000000 -0.000000 22 H -0.000001 -0.000026 0.000034 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000137 -0.000002 0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 C 0.000520 -0.034722 -0.042442 0.462670 -0.033799 0.006771 2 C -0.009931 0.221123 0.364676 -0.023847 0.005341 -0.000247 3 C -0.046687 -0.053975 -0.031894 0.002764 -0.000187 0.000001 4 C 0.360861 -0.003924 0.004604 0.000608 -0.000021 -0.000000 5 C -0.034042 0.000189 -0.000111 -0.000003 -0.000000 0.000000 6 C 0.004290 0.000019 0.000001 -0.000001 0.000000 -0.000000 7 C 0.000325 -0.000115 0.000137 -0.000003 0.000000 0.000000 8 C 0.004690 0.000868 -0.003487 -0.000076 -0.000004 0.000000 9 H -0.000139 0.000030 0.006283 0.000015 0.000001 -0.000000 10 H 0.000014 0.000002 -0.000009 0.000000 0.000000 -0.000000 11 H -0.000153 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004783 -0.000002 0.000002 0.000000 0.000000 -0.000000 13 H 0.544185 0.005753 0.000067 0.000126 -0.000006 -0.000000 14 Br 0.005753 34.938795 -0.029896 -0.005104 -0.001056 0.000017 15 H 0.000067 -0.029896 0.477017 -0.003967 0.000124 0.000002 16 C 0.000126 -0.005104 -0.003967 4.619786 0.457396 -0.020628 17 C -0.000006 -0.001056 0.000124 0.457396 4.964880 0.522001 18 C -0.000000 0.000017 0.000002 -0.020628 0.522001 4.866299 19 C 0.000000 0.000008 -0.000002 -0.028382 -0.031726 0.515361 20 C -0.000000 -0.000046 0.000129 -0.017253 -0.038534 -0.028214 21 C 0.000000 -0.000439 0.002863 0.479653 -0.054576 -0.036321 22 H 0.000000 -0.000038 0.004532 -0.037704 0.004286 0.000077 23 H 0.000000 -0.000001 0.000005 0.002981 0.000567 0.003718 24 H 0.000000 0.000000 -0.000000 0.000424 0.004436 -0.037011 25 H 0.000000 -0.000000 0.000000 0.003070 -0.032817 0.367231 26 H -0.000000 -0.000030 0.000003 -0.042657 0.364564 -0.033691 27 H 0.002570 -0.000966 0.003315 -0.023819 -0.006461 0.000345 19 20 21 22 23 24 1 C 0.000287 0.007544 -0.060675 -0.010542 -0.000196 0.000000 2 C 0.000006 0.000244 -0.007755 0.003713 0.000003 -0.000000 3 C 0.000000 -0.000009 0.000143 0.000166 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000007 0.000000 -0.000000 0.000000 5 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 8 C 0.000000 -0.000000 0.000002 -0.000026 -0.000000 0.000000 9 H 0.000000 -0.000000 -0.000007 0.000034 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 14 Br 0.000008 -0.000046 -0.000439 -0.000038 -0.000001 0.000000 15 H -0.000002 0.000129 0.002863 0.004532 0.000005 -0.000000 16 C -0.028382 -0.017253 0.479653 -0.037704 0.002981 0.000424 17 C -0.031726 -0.038534 -0.054576 0.004286 0.000567 0.004436 18 C 0.515361 -0.028214 -0.036321 0.000077 0.003718 -0.037011 19 C 4.844885 0.511094 -0.034374 0.004147 -0.036172 0.364603 20 C 0.511094 4.855876 0.534120 -0.032802 0.367081 -0.036867 21 C -0.034374 0.534120 4.957278 0.359602 -0.033006 0.004599 22 H 0.004147 -0.032802 0.359602 0.497882 -0.004139 -0.000131 23 H -0.036172 0.367081 -0.033006 -0.004139 0.500705 -0.004396 24 H 0.364603 -0.036867 0.004599 -0.000131 -0.004396 0.496955 25 H -0.036304 0.003769 0.000476 0.000012 -0.000118 -0.004401 26 H 0.004134 0.000098 0.004153 -0.000093 0.000012 -0.000129 27 H 0.000001 -0.000128 0.004629 -0.000028 0.000002 -0.000000 25 26 27 1 C -0.000174 -0.007056 0.350588 2 C 0.000002 0.000202 -0.045353 3 C -0.000000 -0.000002 -0.004408 4 C -0.000000 -0.000003 0.005086 5 C -0.000000 -0.000000 0.000011 6 C 0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 0.000000 8 C -0.000000 0.000000 0.000137 9 H 0.000000 0.000000 -0.000002 10 H 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 0.000004 13 H 0.000000 -0.000000 0.002570 14 Br -0.000000 -0.000030 -0.000966 15 H 0.000000 0.000003 0.003315 16 C 0.003070 -0.042657 -0.023819 17 C -0.032817 0.364564 -0.006461 18 C 0.367231 -0.033691 0.000345 19 C -0.036304 0.004134 0.000001 20 C 0.003769 0.000098 -0.000128 21 C 0.000476 0.004153 0.004629 22 H 0.000012 -0.000093 -0.000028 23 H -0.000118 0.000012 0.000002 24 H -0.004401 -0.000129 -0.000000 25 H 0.500671 -0.004148 -0.000012 26 H -0.004148 0.493428 0.005786 27 H -0.000012 0.005786 0.455955 Mulliken charges: 1 1 C -0.069829 2 C -0.300802 3 C 0.175144 4 C -0.176359 5 C -0.142134 6 C -0.126826 7 C -0.138926 8 C -0.173066 9 H 0.172954 10 H 0.166516 11 H 0.165949 12 H 0.166836 13 H 0.172339 14 Br -0.036492 15 H 0.248049 16 C 0.173951 17 C -0.124409 18 C -0.125712 19 C -0.077566 20 C -0.126102 21 C -0.120360 22 H 0.211053 23 H 0.202955 24 H 0.211919 25 H 0.202742 26 H 0.215428 27 H 0.252750 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182920 2 C -0.052753 3 C 0.175144 4 C -0.004020 5 C 0.024702 6 C 0.039123 7 C 0.027590 8 C -0.000112 14 Br -0.036492 16 C 0.173951 17 C 0.091019 18 C 0.077030 19 C 0.134353 20 C 0.076853 21 C 0.090692 Electronic spatial extent (au): = 4849.7446 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5702 Y= -4.2070 Z= -0.3692 Tot= 8.6686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9293 YY= -94.0754 ZZ= -78.9075 XY= 4.4761 XZ= -0.9979 YZ= -1.6982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3748 YY= -22.7713 ZZ= -7.6034 XY= 4.4761 XZ= -0.9979 YZ= -1.6982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -142.8160 YYY= 77.6556 ZZZ= 0.5406 XYY= 9.9362 XXY= -68.3716 XXZ= -9.6615 XZZ= -15.2629 YZZ= 9.7265 YYZ= 4.7205 XYZ= -9.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3244.8674 YYYY= -1095.7971 ZZZZ= -516.0020 XXXY= 148.9016 XXXZ= -57.0568 YYYX= 19.5687 YYYZ= -10.1076 ZZZX= -0.8996 ZZZY= 0.3691 XXYY= -833.6601 XXZZ= -695.6239 YYZZ= -278.1442 XXYZ= 1.0998 YYXZ= 24.6439 ZZXY= 24.0052 N-N= 1.185804059130D+03 E-N=-9.736246532064D+03 KE= 3.091095129390D+03 B after Tr= -0.058972 -0.170578 -0.069870 Rot= 0.999740 -0.011981 0.000969 -0.019396 Ang= -2.62 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,2,D10,0 Br,1,B13,2,A12,3,D11,0 H,2,B14,1,A13,14,D12,0 C,1,B15,2,A14,3,D13,0 C,16,B16,1,A15,2,D14,0 C,17,B17,16,A16,1,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 H,21,B21,20,A20,19,D19,0 H,20,B22,19,A21,18,D20,0 H,19,B23,18,A22,17,D21,0 H,18,B24,17,A23,16,D22,0 H,17,B25,16,A24,1,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.47590103 B2=1.49796972 B3=1.40416324 B4=1.39180928 B5=1.39920205 B6=1.39597905 B7=1.40209349 B8=1.08634841 B9=1.08571409 B10=1.08600657 B11=1.08571273 B12=1.086197 B13=2.65169173 B14=1.08569658 B15=1.39452038 B16=1.43282787 B17=1.38037691 B18=1.40367551 B19=1.40794566 B20=1.37850063 B21=1.08347886 B22=1.08415038 B23=1.08579218 B24=1.08411357 B25=1.08523049 B26=1.08752084 A1=115.04636173 A2=122.21555445 A3=119.98029462 A4=120.16738367 A5=120.02872474 A6=118.03016867 A7=119.95550401 A8=119.67908854 A9=120.03625029 A10=120.16290259 A11=120.21730162 A12=49.81469696 A13=114.46485519 A14=127.88749119 A15=117.33379538 A16=120.32077971 A17=119.31058501 A18=121.5344035 A19=119.87189839 A20=119.79835348 A21=119.85536787 A22=119.29962219 A23=120.5070321 A24=118.97307275 A25=115.02236608 D1=56.06142268 D2=-177.17132176 D3=0.04937299 D4=-0.30675489 D5=-121.46931635 D6=-2.59469732 D7=179.95305463 D8=179.81104789 D9=179.28659056 D10=4.81859387 D11=-118.92678143 D12=108.94913663 D13=135.99648936 D14=-178.60705208 D15=178.53227056 D16=0.28806702 D17=-0.03852257 D18=-0.15006102 D19=179.85010237 D20=179.92554508 D21=179.94622522 D22=-179.74928972 D23=-1.1811423 D24=-42.29005773 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09- Sep-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent , C1)\\1,1\C,-0.0365919758,0.1609491742,0.0443066954\C,-0.0998078932,0 .3181683755,1.5104477907\C,1.205408899,0.1417576902,2.22403148\C,2.341 5426527,0.9029569919,1.9055191052\C,3.5467428713,0.6600656092,2.557921 7969\C,3.6301802533,-0.3421993856,3.5306856217\C,2.5016347701,-1.09756 16913,3.8540590647\C,1.2904721868,-0.8566090229,3.2047935814\H,0.41321 02448,-1.4458268389,3.4565607557\H,2.5600153526,-1.8717175886,4.613038 279\H,4.572187408,-0.5276889391,4.0382547395\H,4.4201865371,1.25660865 36,2.3129632425\H,2.2758932505,1.703311681,1.1741187754\Br,-0.74361559 86,2.2532717679,1.51188047\H,-0.9055245518,-0.2315537164,1.9872741238\ C,-0.9186854537,-0.5356626097,-0.7811205915\C,-0.6224942624,-0.5670827 248,-2.182648062\C,-1.4375377096,-1.2641411574,-3.0517016451\C,-2.5624 581473,-1.9364756292,-2.5488842731\C,-2.8794850927,-1.9175875873,-1.17 72253738\C,-2.0735689093,-1.2293577396,-0.295691041\H,-2.3200065217,-1 .2135875352,0.7592716307\H,-3.7558663483,-2.4454849883,-0.8185301325\H ,-3.2039335824,-2.4839904343,-3.2327566773\H,-1.2140017177,-1.29328385 29,-4.1121188298\H,0.2529977015,-0.0392835591,-2.5468829873\H,0.821577 1189,0.6293558365,-0.4319732441\\Version=ES64L-G16RevC.01\State=1-A\HF =-3112.2205996\RMSD=3.501e-09\RMSF=5.282e-06\Dipole=-1.0972316,-2.1067 358,-2.4472557\Quadrupole=1.8784206,-10.6516832,8.7732626,11.026094,13 .4480433,5.3008413\PG=C01 [X(C14H12Br1)]\\@ The archive entry for this job was punched. THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 2 hours 48 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 14 minutes 21.6 seconds. File lengths (MBytes): RWF= 217 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 08:03:54 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" -------------------------------------------------------------- C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1) -------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0365919758,0.1609491742,0.0443066954 C,0,-0.0998078932,0.3181683755,1.5104477907 C,0,1.205408899,0.1417576902,2.22403148 C,0,2.3415426527,0.9029569919,1.9055191052 C,0,3.5467428713,0.6600656092,2.5579217969 C,0,3.6301802533,-0.3421993856,3.5306856217 C,0,2.5016347701,-1.0975616913,3.8540590647 C,0,1.2904721868,-0.8566090229,3.2047935814 H,0,0.4132102448,-1.4458268389,3.4565607557 H,0,2.5600153526,-1.8717175886,4.613038279 H,0,4.572187408,-0.5276889391,4.0382547395 H,0,4.4201865371,1.2566086536,2.3129632425 H,0,2.2758932505,1.703311681,1.1741187754 Br,0,-0.7436155986,2.2532717679,1.51188047 H,0,-0.9055245518,-0.2315537164,1.9872741238 C,0,-0.9186854537,-0.5356626097,-0.7811205915 C,0,-0.6224942624,-0.5670827248,-2.182648062 C,0,-1.4375377096,-1.2641411574,-3.0517016451 C,0,-2.5624581473,-1.9364756292,-2.5488842731 C,0,-2.8794850927,-1.9175875873,-1.1772253738 C,0,-2.0735689093,-1.2293577396,-0.295691041 H,0,-2.3200065217,-1.2135875352,0.7592716307 H,0,-3.7558663483,-2.4454849883,-0.8185301325 H,0,-3.2039335824,-2.4839904343,-3.2327566773 H,0,-1.2140017177,-1.2932838529,-4.1121188298 H,0,0.2529977015,-0.0392835591,-2.5468829873 H,0,0.8215771189,0.6293558365,-0.4319732441 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4759 calculate D2E/DX2 analytically ! ! R2 R(1,14) 2.6517 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3945 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.498 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.0394 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4042 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4021 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3918 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3992 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.396 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.086 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3952 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4328 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.432 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3804 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0852 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4037 calculate D2E/DX2 analytically ! ! R24 R(18,25) 1.0841 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4079 calculate D2E/DX2 analytically ! ! R26 R(19,24) 1.0858 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3785 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.0842 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 127.8875 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 115.0224 calculate D2E/DX2 analytically ! ! A3 A(14,1,16) 123.5795 calculate D2E/DX2 analytically ! ! A4 A(14,1,27) 96.4842 calculate D2E/DX2 analytically ! ! A5 A(16,1,27) 117.0696 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 115.0464 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 114.4649 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 112.7353 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 112.1964 calculate D2E/DX2 analytically ! ! A10 A(14,2,15) 104.2323 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 122.2156 calculate D2E/DX2 analytically ! ! A12 A(2,3,8) 118.0302 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 119.7085 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 119.9803 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 120.2173 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 119.7726 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 120.1674 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 119.6685 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 120.1629 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 120.0287 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 119.9339 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 120.0363 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 120.0364 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 120.2841 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 119.6791 calculate D2E/DX2 analytically ! ! A26 A(3,8,7) 120.077 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 119.9555 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 119.9671 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 117.3338 calculate D2E/DX2 analytically ! ! A30 A(1,16,21) 123.4682 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 119.1879 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 120.3208 calculate D2E/DX2 analytically ! ! A33 A(16,17,26) 118.9731 calculate D2E/DX2 analytically ! ! A34 A(18,17,26) 120.7055 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 119.3106 calculate D2E/DX2 analytically ! ! A36 A(17,18,25) 120.507 calculate D2E/DX2 analytically ! ! A37 A(19,18,25) 120.1824 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 121.5344 calculate D2E/DX2 analytically ! ! A39 A(18,19,24) 119.2996 calculate D2E/DX2 analytically ! ! A40 A(20,19,24) 119.166 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.8719 calculate D2E/DX2 analytically ! ! A42 A(19,20,23) 119.8554 calculate D2E/DX2 analytically ! ! A43 A(21,20,23) 120.2727 calculate D2E/DX2 analytically ! ! A44 A(16,21,20) 119.7735 calculate D2E/DX2 analytically ! ! A45 A(16,21,22) 120.4277 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 119.7984 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 135.9965 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) 3.8724 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -42.2901 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,15) -174.4141 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -178.6071 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,21) 0.2248 calculate D2E/DX2 analytically ! ! D7 D(14,1,16,17) 119.089 calculate D2E/DX2 analytically ! ! D8 D(14,1,16,21) -62.0791 calculate D2E/DX2 analytically ! ! D9 D(27,1,16,17) -0.3507 calculate D2E/DX2 analytically ! ! D10 D(27,1,16,21) 178.4812 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 56.0614 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -121.4693 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,4) -53.4379 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,8) 129.0313 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) -170.7524 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,8) 11.7168 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -177.1713 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 4.8186 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) 0.3192 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,13) -177.6909 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) 177.1621 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) -2.5947 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) -0.4326 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) 179.8105 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0494 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,12) -179.546 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,6) 178.0684 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,12) -1.527 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.3068 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) -179.9252 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,7) 179.2866 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,11) -0.3318 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) 0.193 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) -179.5815 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) 179.811 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) 0.0365 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,3) 0.1771 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) 179.9339 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,3) 179.9531 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) -0.2901 calculate D2E/DX2 analytically ! ! D41 D(1,16,17,18) 178.5323 calculate D2E/DX2 analytically ! ! D42 D(1,16,17,26) -1.1811 calculate D2E/DX2 analytically ! ! D43 D(21,16,17,18) -0.3516 calculate D2E/DX2 analytically ! ! D44 D(21,16,17,26) 179.935 calculate D2E/DX2 analytically ! ! D45 D(1,16,21,20) -178.6491 calculate D2E/DX2 analytically ! ! D46 D(1,16,21,22) 1.5848 calculate D2E/DX2 analytically ! ! D47 D(17,16,21,20) 0.1623 calculate D2E/DX2 analytically ! ! D48 D(17,16,21,22) -179.6038 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,19) 0.2881 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,25) -179.7493 calculate D2E/DX2 analytically ! ! D51 D(26,17,18,19) 179.9965 calculate D2E/DX2 analytically ! ! D52 D(26,17,18,25) -0.0409 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) -0.0385 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,24) 179.9462 calculate D2E/DX2 analytically ! ! D55 D(25,18,19,20) 179.9987 calculate D2E/DX2 analytically ! ! D56 D(25,18,19,24) -0.0165 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,21) -0.1501 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,23) 179.9255 calculate D2E/DX2 analytically ! ! D59 D(24,19,20,21) 179.8652 calculate D2E/DX2 analytically ! ! D60 D(24,19,20,23) -0.0592 calculate D2E/DX2 analytically ! ! D61 D(19,20,21,16) 0.0825 calculate D2E/DX2 analytically ! ! D62 D(19,20,21,22) 179.8501 calculate D2E/DX2 analytically ! ! D63 D(23,20,21,16) -179.9935 calculate D2E/DX2 analytically ! ! D64 D(23,20,21,22) -0.2258 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036592 0.160949 0.044307 2 6 0 -0.099808 0.318168 1.510448 3 6 0 1.205409 0.141758 2.224031 4 6 0 2.341543 0.902957 1.905519 5 6 0 3.546743 0.660066 2.557922 6 6 0 3.630180 -0.342199 3.530686 7 6 0 2.501635 -1.097562 3.854059 8 6 0 1.290472 -0.856609 3.204794 9 1 0 0.413210 -1.445827 3.456561 10 1 0 2.560015 -1.871718 4.613038 11 1 0 4.572187 -0.527689 4.038255 12 1 0 4.420187 1.256609 2.312963 13 1 0 2.275893 1.703312 1.174119 14 35 0 -0.743616 2.253272 1.511880 15 1 0 -0.905525 -0.231554 1.987274 16 6 0 -0.918685 -0.535663 -0.781121 17 6 0 -0.622494 -0.567083 -2.182648 18 6 0 -1.437538 -1.264141 -3.051702 19 6 0 -2.562458 -1.936476 -2.548884 20 6 0 -2.879485 -1.917588 -1.177225 21 6 0 -2.073569 -1.229358 -0.295691 22 1 0 -2.320007 -1.213588 0.759272 23 1 0 -3.755866 -2.445485 -0.818530 24 1 0 -3.203934 -2.483990 -3.232757 25 1 0 -1.214002 -1.293284 -4.112119 26 1 0 0.252998 -0.039284 -2.546883 27 1 0 0.821577 0.629356 -0.431973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475901 0.000000 3 C 2.508811 1.497970 0.000000 4 C 3.109696 2.541309 1.404163 0.000000 5 C 4.405413 3.809387 2.421151 1.391809 0.000000 6 C 5.084606 4.293048 2.796619 2.419125 1.399202 7 C 4.747700 3.776812 2.423449 2.797233 2.421049 8 C 3.575640 2.486722 1.402093 2.426713 2.794549 9 H 3.798359 2.676233 2.160355 3.411888 3.880897 10 H 5.634484 4.636413 3.405348 3.882938 3.406914 11 H 6.137320 5.378924 3.882623 3.401630 2.157240 12 H 5.119585 4.685622 3.403762 2.147520 1.085713 13 H 3.000491 2.770504 2.164880 1.086197 2.149030 14 Br 2.651692 2.039391 2.960464 3.390649 4.694644 15 H 2.164307 1.085697 2.156723 3.440530 4.576386 16 C 1.394520 2.578929 3.741873 4.462818 5.702545 17 C 2.415086 3.833514 4.823122 5.259244 6.431286 18 C 3.684942 5.010632 6.065895 6.599379 7.746838 19 C 4.183758 5.256067 6.426243 7.207865 8.375191 20 C 3.727532 4.466408 5.700510 6.687146 7.867149 21 C 2.489543 3.090745 4.356679 5.374505 6.580344 22 H 2.759440 2.799969 4.051054 5.246302 6.415954 23 H 4.622877 5.140883 6.369086 7.470670 8.623977 24 H 5.269431 6.323423 7.490887 8.284057 9.433381 25 H 4.558175 5.954113 6.932510 7.326482 8.424352 26 H 2.614999 4.088298 4.868417 5.007367 6.115299 27 H 1.087521 2.172277 2.727534 2.801611 4.045608 6 7 8 9 10 6 C 0.000000 7 C 1.395979 0.000000 8 C 2.417655 1.395177 0.000000 9 H 3.401821 2.154254 1.086348 0.000000 10 H 2.157815 1.085714 2.150660 2.475398 0.000000 11 H 1.086007 2.155428 3.401838 4.298655 2.487092 12 H 2.159432 3.405574 3.880227 4.966571 4.305462 13 H 3.401708 3.883031 3.412900 4.312331 4.968675 14 Br 5.471941 5.219726 4.083482 4.336284 6.127536 15 H 4.792388 3.980401 2.587557 2.317827 4.647014 16 C 6.270668 5.787850 4.568468 4.534345 6.556169 17 C 7.125868 6.817875 5.724316 5.800479 7.616547 18 C 8.358203 7.952003 6.837533 6.768734 8.665900 19 C 8.823359 8.206491 7.008280 6.720172 8.805513 20 C 8.186698 7.412335 6.141361 5.704067 7.944647 21 C 6.925385 6.178210 4.869200 4.506698 6.780734 22 H 6.621539 5.730567 4.375336 3.847048 6.252941 23 H 8.825711 7.925043 6.646593 6.054496 8.349940 24 H 9.850712 9.203187 8.018111 7.675186 9.754716 25 H 9.098523 8.792284 7.745985 7.743126 9.523978 26 H 6.959451 6.866468 5.901369 6.168093 7.742391 27 H 4.953265 4.916799 3.956517 4.426493 5.893189 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.295766 2.468705 0.000000 14 Br 6.509537 5.319767 3.087713 0.000000 15 H 5.856581 5.539305 3.811344 2.535068 0.000000 16 C 7.305897 6.425663 4.363634 3.614783 2.785079 17 C 8.104684 6.997500 4.982291 4.649582 4.192963 18 C 9.323446 8.333471 6.360260 5.803448 5.171127 19 C 9.812148 9.087941 7.107633 6.111627 5.121418 20 C 9.201113 8.691498 6.724408 5.402712 4.093078 21 C 7.965017 7.426572 5.447817 4.143042 2.751703 22 H 7.663193 7.344796 5.459184 3.882080 2.114980 23 H 9.829689 9.505766 7.587179 6.048370 4.571485 24 H 10.824176 10.142697 8.184287 7.141876 6.132282 25 H 10.024705 8.917831 7.007372 6.665485 6.198792 26 H 7.890373 6.531685 4.579803 4.766824 4.683772 27 H 5.948846 4.569257 2.418253 2.977499 3.094641 16 17 18 19 20 16 C 0.000000 17 C 1.432828 0.000000 18 C 2.440374 1.380377 0.000000 19 C 2.790924 2.402671 1.403676 0.000000 20 C 2.431327 2.815803 2.453541 1.407946 0.000000 21 C 1.431995 2.470796 2.828664 2.411619 1.378501 22 H 2.189998 3.457515 3.912138 3.394885 2.135100 23 H 3.420295 3.899645 3.428888 2.162739 1.084150 24 H 3.876707 3.382468 2.154291 1.085792 2.156684 25 H 3.428812 2.144786 1.084114 2.162344 3.431791 26 H 2.176500 1.085230 2.147796 3.395016 3.900825 27 H 2.123131 2.565477 3.943591 4.745155 4.554139 21 22 23 24 25 21 C 0.000000 22 H 1.083479 0.000000 23 H 2.140666 2.463478 0.000000 24 H 3.387947 4.281535 2.476813 0.000000 25 H 3.912552 4.996003 4.316986 2.480099 0.000000 26 H 3.449211 4.350862 4.984777 4.289218 2.484868 27 H 3.443147 3.832108 5.527844 5.808791 4.624240 26 27 26 H 0.000000 27 H 2.289804 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 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 -0.632171 -0.099583 -0.511674 2 6 0 0.430362 0.229295 0.458453 3 6 0 1.751018 -0.428658 0.199843 4 6 0 2.429409 -0.291063 -1.021848 5 6 0 3.625548 -0.970455 -1.233532 6 6 0 4.154341 -1.791995 -0.231925 7 6 0 3.485741 -1.927234 0.986042 8 6 0 2.287586 -1.246574 1.204320 9 1 0 1.767671 -1.353476 2.152166 10 1 0 3.895806 -2.558268 1.768613 11 1 0 5.088561 -2.319404 -0.400697 12 1 0 4.149655 -0.854597 -2.177280 13 1 0 2.040807 0.369525 -1.791546 14 35 0 0.465483 2.236159 0.097370 15 1 0 0.129560 0.150470 1.498666 16 6 0 -1.963954 -0.418135 -0.247918 17 6 0 -2.799875 -0.731470 -1.368656 18 6 0 -4.120229 -1.084975 -1.175941 19 6 0 -4.636630 -1.128280 0.128574 20 6 0 -3.838802 -0.820120 1.246974 21 6 0 -2.517308 -0.469044 1.071861 22 1 0 -1.905081 -0.229771 1.933170 23 1 0 -4.266097 -0.861139 2.242523 24 1 0 -5.675471 -1.405513 0.279891 25 1 0 -4.754314 -1.326572 -2.021441 26 1 0 -2.377207 -0.690752 -2.367364 27 1 0 -0.316010 -0.116298 -1.552089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6690423 0.2676153 0.2211192 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.8040591301 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515396/Gau-18088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2220 2139. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2237 2105. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22059957 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 264 NOA= 65 NOB= 65 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.19722699D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=624974034. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.54D-14 1.19D-09 XBig12= 4.90D+02 1.28D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.54D-14 1.19D-09 XBig12= 4.47D+01 1.62D+00. 81 vectors produced by pass 2 Test12= 1.54D-14 1.19D-09 XBig12= 5.14D-01 9.94D-02. 81 vectors produced by pass 3 Test12= 1.54D-14 1.19D-09 XBig12= 2.96D-03 1.03D-02. 81 vectors produced by pass 4 Test12= 1.54D-14 1.19D-09 XBig12= 4.78D-06 3.00D-04. 68 vectors produced by pass 5 Test12= 1.54D-14 1.19D-09 XBig12= 4.79D-09 6.03D-06. 6 vectors produced by pass 6 Test12= 1.54D-14 1.19D-09 XBig12= 3.97D-12 1.64D-07. 2 vectors produced by pass 7 Test12= 1.54D-14 1.19D-09 XBig12= 3.13D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 481 with 84 vectors. Isotropic polarizability for W= 0.000000 249.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93876 -61.90049 -56.42129 -56.41739 -56.41699 Alpha occ. eigenvalues -- -10.30740 -10.29576 -10.26140 -10.25616 -10.25468 Alpha occ. eigenvalues -- -10.25384 -10.23560 -10.23446 -10.23092 -10.21369 Alpha occ. eigenvalues -- -10.21293 -10.20861 -10.20712 -10.20662 -8.61115 Alpha occ. eigenvalues -- -6.56502 -6.55278 -6.55124 -2.68058 -2.67757 Alpha occ. eigenvalues -- -2.67634 -2.66659 -2.66655 -0.92136 -0.89289 Alpha occ. eigenvalues -- -0.86047 -0.81643 -0.79856 -0.77254 -0.76411 Alpha occ. eigenvalues -- -0.74047 -0.68745 -0.65404 -0.63402 -0.62087 Alpha occ. eigenvalues -- -0.59626 -0.56555 -0.54169 -0.51910 -0.50927 Alpha occ. eigenvalues -- -0.48801 -0.47546 -0.46982 -0.46360 -0.45273 Alpha occ. eigenvalues -- -0.44485 -0.43793 -0.42703 -0.41180 -0.40195 Alpha occ. eigenvalues -- -0.38632 -0.37595 -0.37120 -0.36108 -0.33284 Alpha occ. eigenvalues -- -0.31114 -0.30393 -0.30129 -0.27008 -0.26731 Alpha virt. eigenvalues -- -0.16689 -0.06708 -0.04295 -0.02053 -0.01387 Alpha virt. eigenvalues -- 0.00294 0.06943 0.07569 0.08531 0.10686 Alpha virt. eigenvalues -- 0.11883 0.13177 0.13554 0.14171 0.14534 Alpha virt. eigenvalues -- 0.15307 0.16879 0.17819 0.18952 0.19456 Alpha virt. eigenvalues -- 0.20411 0.21472 0.24037 0.26523 0.26854 Alpha virt. eigenvalues -- 0.28299 0.29025 0.30657 0.30939 0.31480 Alpha virt. eigenvalues -- 0.33135 0.37109 0.40078 0.40335 0.41641 Alpha virt. eigenvalues -- 0.42878 0.44175 0.45489 0.46165 0.46476 Alpha virt. eigenvalues -- 0.48143 0.48863 0.49156 0.49515 0.50804 Alpha virt. eigenvalues -- 0.51783 0.52223 0.53811 0.54392 0.54730 Alpha virt. eigenvalues -- 0.55527 0.55652 0.56494 0.57152 0.57167 Alpha virt. eigenvalues -- 0.57924 0.57955 0.58700 0.59285 0.59649 Alpha virt. eigenvalues -- 0.60299 0.60736 0.61806 0.63496 0.64095 Alpha virt. eigenvalues -- 0.66426 0.69450 0.72675 0.73347 0.76776 Alpha virt. eigenvalues -- 0.78139 0.79482 0.79901 0.80531 0.81159 Alpha virt. eigenvalues -- 0.81921 0.82831 0.83365 0.83986 0.85029 Alpha virt. eigenvalues -- 0.86282 0.87706 0.88239 0.90156 0.91084 Alpha virt. eigenvalues -- 0.91407 0.93293 0.94689 0.95584 0.96833 Alpha virt. eigenvalues -- 0.98527 0.99365 1.02745 1.04073 1.08533 Alpha virt. eigenvalues -- 1.08915 1.10039 1.11357 1.13197 1.15438 Alpha virt. eigenvalues -- 1.16521 1.17358 1.19967 1.24722 1.26818 Alpha virt. eigenvalues -- 1.29769 1.33097 1.37245 1.38600 1.39958 Alpha virt. eigenvalues -- 1.40796 1.41296 1.42367 1.43335 1.44425 Alpha virt. eigenvalues -- 1.45300 1.46329 1.46611 1.48278 1.48535 Alpha virt. eigenvalues -- 1.50532 1.54866 1.58853 1.62312 1.70616 Alpha virt. eigenvalues -- 1.74516 1.78096 1.79043 1.79845 1.82211 Alpha virt. eigenvalues -- 1.83843 1.86725 1.87288 1.88654 1.89142 Alpha virt. eigenvalues -- 1.90572 1.91240 1.92332 1.95803 1.98962 Alpha virt. eigenvalues -- 2.00148 2.03492 2.04155 2.06727 2.07906 Alpha virt. eigenvalues -- 2.10880 2.11419 2.12325 2.13242 2.14271 Alpha virt. eigenvalues -- 2.15510 2.19486 2.23245 2.23971 2.26009 Alpha virt. eigenvalues -- 2.26846 2.28538 2.29055 2.33860 2.37369 Alpha virt. eigenvalues -- 2.42719 2.44204 2.51969 2.55242 2.55628 Alpha virt. eigenvalues -- 2.57370 2.59167 2.59484 2.63499 2.67612 Alpha virt. eigenvalues -- 2.69857 2.70623 2.70763 2.72343 2.72921 Alpha virt. eigenvalues -- 2.75678 2.81268 2.85718 2.89543 3.04987 Alpha virt. eigenvalues -- 3.10573 3.35065 3.39059 4.02704 4.05363 Alpha virt. eigenvalues -- 4.07014 4.07421 4.09767 4.12091 4.18203 Alpha virt. eigenvalues -- 4.27223 4.28098 4.31500 4.37896 4.42409 Alpha virt. eigenvalues -- 4.66514 4.68312 8.61039 73.32892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167496 0.295682 -0.027950 -0.005804 0.000077 -0.000001 2 C 0.295682 5.305293 0.296485 -0.066027 0.005949 0.000422 3 C -0.027950 0.296485 4.738522 0.524068 -0.018868 -0.033588 4 C -0.005804 -0.066027 0.524068 4.978281 0.532400 -0.038462 5 C 0.000077 0.005949 -0.018868 0.532400 4.859832 0.539274 6 C -0.000001 0.000422 -0.033588 -0.038462 0.539274 4.858391 7 C -0.000242 0.006322 -0.023447 -0.043367 -0.026737 0.545127 8 C 0.001672 -0.041858 0.539005 -0.045244 -0.043082 -0.038141 9 H 0.000123 -0.009288 -0.043098 0.005143 0.000248 0.004383 10 H 0.000001 -0.000182 0.003818 0.000735 0.004251 -0.039792 11 H -0.000000 0.000007 0.000594 0.004743 -0.040523 0.364187 12 H 0.000002 -0.000180 0.003400 -0.037311 0.363268 -0.039283 13 H 0.000520 -0.009931 -0.046687 0.360861 -0.034042 0.004290 14 Br -0.034722 0.221123 -0.053975 -0.003924 0.000189 0.000019 15 H -0.042442 0.364676 -0.031894 0.004604 -0.000111 0.000001 16 C 0.462670 -0.023847 0.002764 0.000608 -0.000003 -0.000001 17 C -0.033799 0.005341 -0.000187 -0.000021 -0.000000 0.000000 18 C 0.006771 -0.000247 0.000001 -0.000000 0.000000 -0.000000 19 C 0.000287 0.000006 0.000000 0.000000 -0.000000 -0.000000 20 C 0.007544 0.000244 -0.000009 0.000000 0.000000 0.000000 21 C -0.060675 -0.007755 0.000143 -0.000007 0.000000 0.000000 22 H -0.010542 0.003713 0.000166 0.000000 -0.000000 0.000000 23 H -0.000196 0.000003 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000174 0.000002 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.007056 0.000202 -0.000002 -0.000003 -0.000000 -0.000000 27 H 0.350588 -0.045353 -0.004408 0.005086 0.000011 -0.000000 7 8 9 10 11 12 1 C -0.000242 0.001672 0.000123 0.000001 -0.000000 0.000002 2 C 0.006322 -0.041858 -0.009288 -0.000182 0.000007 -0.000180 3 C -0.023447 0.539005 -0.043098 0.003818 0.000594 0.003400 4 C -0.043367 -0.045244 0.005143 0.000735 0.004743 -0.037311 5 C -0.026737 -0.043082 0.000248 0.004251 -0.040523 0.363268 6 C 0.545127 -0.038141 0.004383 -0.039792 0.364187 -0.039283 7 C 4.864199 0.526844 -0.036927 0.363314 -0.040733 0.004229 8 C 0.526844 4.943897 0.360086 -0.037656 0.004661 0.000777 9 H -0.036927 0.360086 0.545187 -0.004889 -0.000151 0.000014 10 H 0.363314 -0.037656 -0.004889 0.549052 -0.005018 -0.000157 11 H -0.040733 0.004661 -0.000151 -0.005018 0.551368 -0.004931 12 H 0.004229 0.000777 0.000014 -0.000157 -0.004931 0.548113 13 H 0.000325 0.004690 -0.000139 0.000014 -0.000153 -0.004783 14 Br -0.000115 0.000868 0.000030 0.000002 -0.000000 -0.000002 15 H 0.000137 -0.003487 0.006283 -0.000009 -0.000000 0.000002 16 C -0.000003 -0.000076 0.000015 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000004 0.000001 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C 0.000000 0.000002 -0.000007 -0.000000 0.000000 -0.000000 22 H -0.000001 -0.000026 0.000034 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000137 -0.000002 0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 C 0.000520 -0.034722 -0.042442 0.462670 -0.033799 0.006771 2 C -0.009931 0.221123 0.364676 -0.023847 0.005341 -0.000247 3 C -0.046687 -0.053975 -0.031894 0.002764 -0.000187 0.000001 4 C 0.360861 -0.003924 0.004604 0.000608 -0.000021 -0.000000 5 C -0.034042 0.000189 -0.000111 -0.000003 -0.000000 0.000000 6 C 0.004290 0.000019 0.000001 -0.000001 0.000000 -0.000000 7 C 0.000325 -0.000115 0.000137 -0.000003 0.000000 0.000000 8 C 0.004690 0.000868 -0.003487 -0.000076 -0.000004 0.000000 9 H -0.000139 0.000030 0.006283 0.000015 0.000001 -0.000000 10 H 0.000014 0.000002 -0.000009 0.000000 0.000000 -0.000000 11 H -0.000153 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004783 -0.000002 0.000002 0.000000 0.000000 -0.000000 13 H 0.544185 0.005753 0.000067 0.000126 -0.000006 -0.000000 14 Br 0.005753 34.938795 -0.029896 -0.005104 -0.001056 0.000017 15 H 0.000067 -0.029896 0.477017 -0.003967 0.000124 0.000002 16 C 0.000126 -0.005104 -0.003967 4.619786 0.457396 -0.020628 17 C -0.000006 -0.001056 0.000124 0.457396 4.964880 0.522001 18 C -0.000000 0.000017 0.000002 -0.020628 0.522001 4.866299 19 C 0.000000 0.000008 -0.000002 -0.028382 -0.031726 0.515361 20 C -0.000000 -0.000046 0.000129 -0.017253 -0.038534 -0.028214 21 C 0.000000 -0.000439 0.002863 0.479653 -0.054576 -0.036321 22 H 0.000000 -0.000038 0.004532 -0.037704 0.004286 0.000077 23 H 0.000000 -0.000001 0.000005 0.002981 0.000567 0.003718 24 H 0.000000 0.000000 -0.000000 0.000424 0.004436 -0.037011 25 H 0.000000 -0.000000 0.000000 0.003070 -0.032817 0.367231 26 H -0.000000 -0.000030 0.000003 -0.042657 0.364564 -0.033691 27 H 0.002570 -0.000966 0.003315 -0.023819 -0.006461 0.000345 19 20 21 22 23 24 1 C 0.000287 0.007544 -0.060675 -0.010542 -0.000196 0.000000 2 C 0.000006 0.000244 -0.007755 0.003713 0.000003 -0.000000 3 C 0.000000 -0.000009 0.000143 0.000166 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000007 0.000000 -0.000000 0.000000 5 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 8 C 0.000000 -0.000000 0.000002 -0.000026 -0.000000 0.000000 9 H 0.000000 -0.000000 -0.000007 0.000034 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 14 Br 0.000008 -0.000046 -0.000439 -0.000038 -0.000001 0.000000 15 H -0.000002 0.000129 0.002863 0.004532 0.000005 -0.000000 16 C -0.028382 -0.017253 0.479653 -0.037704 0.002981 0.000424 17 C -0.031726 -0.038534 -0.054576 0.004286 0.000567 0.004436 18 C 0.515361 -0.028214 -0.036321 0.000077 0.003718 -0.037011 19 C 4.844885 0.511094 -0.034374 0.004147 -0.036172 0.364603 20 C 0.511094 4.855876 0.534120 -0.032802 0.367081 -0.036867 21 C -0.034374 0.534120 4.957279 0.359602 -0.033006 0.004599 22 H 0.004147 -0.032802 0.359602 0.497882 -0.004139 -0.000131 23 H -0.036172 0.367081 -0.033006 -0.004139 0.500705 -0.004396 24 H 0.364603 -0.036867 0.004599 -0.000131 -0.004396 0.496955 25 H -0.036304 0.003769 0.000476 0.000012 -0.000118 -0.004401 26 H 0.004134 0.000098 0.004153 -0.000093 0.000012 -0.000129 27 H 0.000001 -0.000128 0.004629 -0.000028 0.000002 -0.000000 25 26 27 1 C -0.000174 -0.007056 0.350588 2 C 0.000002 0.000202 -0.045353 3 C -0.000000 -0.000002 -0.004408 4 C -0.000000 -0.000003 0.005086 5 C -0.000000 -0.000000 0.000011 6 C 0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 0.000000 8 C -0.000000 0.000000 0.000137 9 H 0.000000 0.000000 -0.000002 10 H 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 0.000004 13 H 0.000000 -0.000000 0.002570 14 Br -0.000000 -0.000030 -0.000966 15 H 0.000000 0.000003 0.003315 16 C 0.003070 -0.042657 -0.023819 17 C -0.032817 0.364564 -0.006461 18 C 0.367231 -0.033691 0.000345 19 C -0.036304 0.004134 0.000001 20 C 0.003769 0.000098 -0.000128 21 C 0.000476 0.004153 0.004629 22 H 0.000012 -0.000093 -0.000028 23 H -0.000118 0.000012 0.000002 24 H -0.004401 -0.000129 -0.000000 25 H 0.500671 -0.004148 -0.000012 26 H -0.004148 0.493428 0.005786 27 H -0.000012 0.005786 0.455955 Mulliken charges: 1 1 C -0.069828 2 C -0.300802 3 C 0.175144 4 C -0.176359 5 C -0.142134 6 C -0.126826 7 C -0.138926 8 C -0.173065 9 H 0.172954 10 H 0.166516 11 H 0.165949 12 H 0.166836 13 H 0.172339 14 Br -0.036492 15 H 0.248049 16 C 0.173950 17 C -0.124410 18 C -0.125712 19 C -0.077566 20 C -0.126102 21 C -0.120360 22 H 0.211053 23 H 0.202955 24 H 0.211919 25 H 0.202742 26 H 0.215428 27 H 0.252749 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182921 2 C -0.052753 3 C 0.175144 4 C -0.004020 5 C 0.024702 6 C 0.039123 7 C 0.027590 8 C -0.000112 14 Br -0.036492 16 C 0.173950 17 C 0.091018 18 C 0.077031 19 C 0.134353 20 C 0.076853 21 C 0.090692 APT charges: 1 1 C 1.286658 2 C 0.518023 3 C -0.237622 4 C 0.022271 5 C -0.099622 6 C 0.049508 7 C -0.092739 8 C 0.035713 9 H 0.049131 10 H 0.029800 11 H 0.028381 12 H 0.031376 13 H 0.062176 14 Br -0.640047 15 H 0.008358 16 C -0.912430 17 C 0.445603 18 C -0.391699 19 C 0.423755 20 C -0.408553 21 C 0.329205 22 H 0.089698 23 H 0.069660 24 H 0.071883 25 H 0.067266 26 H 0.084539 27 H 0.079710 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.366368 2 C 0.526381 3 C -0.237622 4 C 0.084446 5 C -0.068246 6 C 0.077889 7 C -0.062939 8 C 0.084844 14 Br -0.640047 16 C -0.912430 17 C 0.530141 18 C -0.324432 19 C 0.495637 20 C -0.338892 21 C 0.418903 Electronic spatial extent (au): = 4849.7446 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5702 Y= -4.2070 Z= -0.3692 Tot= 8.6686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9293 YY= -94.0754 ZZ= -78.9075 XY= 4.4761 XZ= -0.9979 YZ= -1.6982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3747 YY= -22.7713 ZZ= -7.6034 XY= 4.4761 XZ= -0.9979 YZ= -1.6982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -142.8161 YYY= 77.6556 ZZZ= 0.5406 XYY= 9.9361 XXY= -68.3716 XXZ= -9.6615 XZZ= -15.2629 YZZ= 9.7265 YYZ= 4.7205 XYZ= -9.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3244.8681 YYYY= -1095.7972 ZZZZ= -516.0021 XXXY= 148.9018 XXXZ= -57.0567 YYYX= 19.5687 YYYZ= -10.1076 ZZZX= -0.8996 ZZZY= 0.3691 XXYY= -833.6602 XXZZ= -695.6239 YYZZ= -278.1443 XXYZ= 1.0997 YYXZ= 24.6439 ZZXY= 24.0053 N-N= 1.185804059130D+03 E-N=-9.736246530821D+03 KE= 3.091095129987D+03 Exact polarizability: 367.653 11.488 180.443 -14.610 -12.389 201.614 Approx polarizability: 406.203 23.091 231.858 -22.694 -19.074 259.993 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0031 0.0080 0.0094 5.7510 7.5697 13.6753 Low frequencies --- 25.9772 51.8054 59.5508 Diagonal vibrational polarizability: 162.7951554 119.2676386 10.6787567 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 25.9138 51.6835 59.4608 Red. masses -- 6.7386 3.8864 4.1545 Frc consts -- 0.0027 0.0061 0.0087 IR Inten -- 2.7244 0.3079 0.9702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.00 0.02 -0.05 0.01 -0.01 0.02 -0.02 2 6 -0.03 0.14 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.02 3 6 -0.06 0.05 0.00 0.03 0.01 0.00 0.01 -0.00 0.00 4 6 -0.02 0.06 0.03 0.12 0.17 0.07 0.09 0.07 0.06 5 6 -0.08 -0.04 0.02 0.12 0.17 0.07 0.10 0.08 0.10 6 6 -0.18 -0.15 -0.01 0.02 0.01 -0.02 0.03 0.01 0.09 7 6 -0.22 -0.15 -0.03 -0.08 -0.16 -0.09 -0.06 -0.07 0.03 8 6 -0.17 -0.05 -0.03 -0.07 -0.16 -0.08 -0.07 -0.07 -0.01 9 1 -0.20 -0.05 -0.05 -0.15 -0.28 -0.13 -0.13 -0.12 -0.05 10 1 -0.30 -0.23 -0.06 -0.15 -0.29 -0.15 -0.12 -0.12 0.02 11 1 -0.23 -0.22 -0.01 0.02 0.01 -0.02 0.04 0.02 0.12 12 1 -0.04 -0.04 0.04 0.19 0.30 0.12 0.17 0.13 0.15 13 1 0.05 0.13 0.05 0.18 0.28 0.14 0.14 0.11 0.07 14 35 0.09 0.12 -0.01 -0.04 -0.02 -0.02 -0.02 -0.01 -0.07 15 1 -0.03 0.16 -0.00 0.02 -0.01 0.01 -0.00 0.02 -0.02 16 6 0.01 0.01 0.00 0.02 -0.02 0.01 -0.00 -0.00 0.01 17 6 0.03 -0.07 0.01 0.04 -0.12 0.03 -0.07 0.18 0.01 18 6 0.07 -0.20 0.01 0.03 -0.08 0.04 -0.08 0.21 0.03 19 6 0.08 -0.24 0.02 -0.00 0.07 0.03 0.00 0.01 0.06 20 6 0.05 -0.16 0.01 -0.02 0.17 0.02 0.08 -0.19 0.06 21 6 0.02 -0.04 0.01 -0.01 0.12 0.01 0.07 -0.19 0.03 22 1 -0.00 0.03 0.00 -0.02 0.19 -0.00 0.13 -0.34 0.03 23 1 0.06 -0.20 0.01 -0.04 0.28 0.01 0.14 -0.35 0.08 24 1 0.10 -0.35 0.02 -0.01 0.11 0.04 0.00 0.01 0.08 25 1 0.08 -0.26 0.02 0.04 -0.15 0.05 -0.14 0.36 0.03 26 1 0.02 -0.04 0.00 0.06 -0.22 0.03 -0.13 0.31 -0.01 27 1 -0.03 0.15 -0.00 0.04 -0.11 0.01 -0.03 0.07 -0.03 4 5 6 A A A Frequencies -- 82.4843 106.4408 121.4039 Red. masses -- 7.1481 5.2916 5.1526 Frc consts -- 0.0287 0.0353 0.0447 IR Inten -- 11.1898 3.1509 17.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.09 -0.00 -0.09 0.19 -0.02 0.13 0.10 2 6 -0.10 -0.04 -0.10 -0.01 0.05 0.16 0.03 -0.04 0.10 3 6 -0.11 -0.08 -0.08 -0.02 0.03 0.11 0.02 -0.04 0.06 4 6 -0.04 0.01 -0.04 -0.09 0.09 0.07 -0.01 0.01 0.05 5 6 0.07 0.17 0.06 -0.10 0.11 -0.03 -0.00 0.04 -0.00 6 6 0.10 0.25 0.10 -0.04 0.06 -0.10 0.03 0.01 -0.04 7 6 0.01 0.13 0.03 0.03 0.01 -0.07 0.06 -0.04 -0.03 8 6 -0.10 -0.04 -0.06 0.04 -0.01 0.04 0.06 -0.06 0.02 9 1 -0.16 -0.10 -0.10 0.09 -0.06 0.07 0.09 -0.10 0.04 10 1 0.03 0.18 0.06 0.08 -0.03 -0.12 0.09 -0.06 -0.07 11 1 0.20 0.39 0.18 -0.05 0.08 -0.18 0.04 0.04 -0.08 12 1 0.13 0.26 0.10 -0.16 0.16 -0.06 -0.03 0.08 -0.01 13 1 -0.06 -0.02 -0.06 -0.13 0.13 0.13 -0.03 0.03 0.08 14 35 0.17 -0.04 0.02 0.07 -0.00 -0.06 -0.01 -0.06 -0.05 15 1 -0.11 -0.06 -0.10 0.02 0.13 0.17 0.04 -0.01 0.11 16 6 -0.13 0.01 -0.05 0.00 -0.14 0.14 -0.07 0.28 0.07 17 6 -0.16 -0.05 -0.01 0.07 -0.06 0.06 0.01 0.23 0.03 18 6 -0.14 -0.10 0.04 0.02 0.07 -0.08 0.07 -0.04 -0.03 19 6 -0.10 -0.08 0.06 -0.10 0.09 -0.12 0.05 -0.22 -0.04 20 6 -0.08 -0.00 0.02 -0.16 -0.05 -0.04 -0.06 -0.05 -0.01 21 6 -0.10 0.04 -0.03 -0.11 -0.16 0.09 -0.11 0.20 0.04 22 1 -0.08 0.09 -0.05 -0.15 -0.26 0.15 -0.18 0.31 0.06 23 1 -0.05 0.02 0.04 -0.24 -0.06 -0.08 -0.08 -0.15 -0.03 24 1 -0.08 -0.12 0.10 -0.14 0.20 -0.22 0.11 -0.48 -0.08 25 1 -0.16 -0.15 0.07 0.07 0.16 -0.14 0.14 -0.14 -0.06 26 1 -0.20 -0.06 -0.03 0.17 -0.07 0.10 0.03 0.33 0.04 27 1 -0.17 0.03 -0.10 0.02 -0.11 0.20 -0.01 0.08 0.11 7 8 9 A A A Frequencies -- 196.3718 233.5601 266.2382 Red. masses -- 5.8005 4.9331 6.0311 Frc consts -- 0.1318 0.1586 0.2519 IR Inten -- 1.4214 13.8528 10.9196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.03 -0.06 -0.04 0.01 -0.08 -0.05 2 6 0.08 0.01 -0.07 0.00 0.02 -0.04 -0.02 -0.08 0.05 3 6 0.09 -0.02 -0.16 0.12 0.20 0.02 0.04 -0.11 0.19 4 6 0.18 -0.10 -0.12 0.18 0.22 0.05 -0.00 -0.05 0.17 5 6 0.21 -0.12 -0.00 0.05 -0.00 0.00 -0.00 0.00 0.02 6 6 0.15 -0.08 0.06 -0.11 -0.18 -0.07 0.10 -0.05 -0.09 7 6 0.05 -0.05 0.00 -0.01 0.04 0.01 0.19 -0.11 -0.04 8 6 0.04 -0.02 -0.11 0.11 0.24 0.05 0.18 -0.14 0.12 9 1 -0.01 0.02 -0.14 0.14 0.34 0.08 0.28 -0.23 0.16 10 1 -0.03 -0.02 0.06 -0.07 -0.00 0.01 0.27 -0.14 -0.10 11 1 0.17 -0.08 0.15 -0.27 -0.44 -0.15 0.09 -0.03 -0.19 12 1 0.28 -0.15 0.03 0.04 -0.08 -0.01 -0.10 0.09 -0.02 13 1 0.25 -0.14 -0.19 0.25 0.28 0.07 -0.07 -0.02 0.23 14 35 -0.02 0.09 0.01 0.03 -0.06 0.01 -0.00 0.12 -0.01 15 1 0.20 0.01 -0.04 -0.01 -0.04 -0.05 -0.10 0.02 0.03 16 6 -0.07 -0.01 0.14 -0.06 0.00 -0.04 -0.05 -0.02 -0.14 17 6 -0.02 -0.01 0.09 -0.11 0.00 -0.02 -0.16 -0.03 -0.09 18 6 -0.03 -0.02 -0.02 -0.11 -0.01 0.01 -0.16 -0.02 0.03 19 6 -0.13 -0.03 -0.07 -0.08 -0.05 0.02 -0.08 -0.05 0.06 20 6 -0.20 -0.04 -0.01 -0.06 -0.02 -0.00 -0.00 -0.01 -0.01 21 6 -0.18 -0.04 0.11 -0.07 0.02 -0.04 -0.02 0.02 -0.13 22 1 -0.24 -0.06 0.16 -0.06 0.03 -0.05 0.02 0.04 -0.17 23 1 -0.28 -0.05 -0.04 -0.02 -0.02 0.01 0.09 0.00 0.03 24 1 -0.15 -0.03 -0.15 -0.07 -0.10 0.05 -0.06 -0.09 0.14 25 1 0.05 -0.02 -0.08 -0.12 -0.02 0.02 -0.22 -0.02 0.07 26 1 0.05 0.01 0.12 -0.15 0.00 -0.04 -0.26 -0.05 -0.13 27 1 -0.18 0.02 0.05 -0.02 -0.10 -0.04 0.09 -0.15 -0.02 10 11 12 A A A Frequencies -- 332.9929 396.8347 413.7640 Red. masses -- 3.1316 2.9703 2.9927 Frc consts -- 0.2046 0.2756 0.3019 IR Inten -- 41.7506 8.3955 3.1273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.30 -0.02 0.02 -0.12 -0.00 -0.01 -0.00 -0.01 2 6 -0.00 0.01 0.02 -0.00 -0.04 -0.02 -0.01 -0.05 -0.01 3 6 0.00 -0.02 0.03 0.00 -0.00 -0.01 -0.01 -0.03 -0.01 4 6 0.02 0.01 0.04 -0.01 -0.00 -0.01 -0.11 -0.15 -0.07 5 6 0.01 -0.00 0.01 -0.00 0.02 0.00 0.11 0.18 0.08 6 6 0.02 -0.03 -0.02 -0.02 0.01 0.00 -0.02 -0.02 -0.01 7 6 0.05 -0.01 -0.00 -0.02 -0.00 0.00 -0.10 -0.15 -0.07 8 6 0.05 -0.01 0.02 -0.01 0.01 0.01 0.11 0.17 0.09 9 1 0.08 -0.01 0.04 -0.01 0.03 0.01 0.25 0.39 0.19 10 1 0.07 0.00 -0.00 -0.02 -0.01 -0.01 -0.20 -0.31 -0.15 11 1 0.00 -0.05 -0.05 -0.02 0.01 0.00 -0.04 -0.05 -0.03 12 1 -0.01 0.01 0.00 0.01 0.02 0.01 0.23 0.37 0.17 13 1 0.03 0.03 0.06 -0.03 -0.01 -0.01 -0.22 -0.32 -0.16 14 35 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 15 1 -0.03 -0.03 0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 16 6 -0.02 0.06 -0.02 0.02 -0.09 0.02 -0.01 0.02 0.01 17 6 -0.01 -0.02 -0.00 -0.05 0.22 -0.01 0.01 -0.01 0.01 18 6 0.02 -0.17 0.02 0.04 -0.10 0.00 0.01 -0.01 -0.00 19 6 -0.06 0.12 0.00 0.04 -0.09 0.00 0.00 0.02 -0.01 20 6 -0.02 0.04 -0.01 -0.06 0.23 -0.01 0.01 -0.02 0.00 21 6 0.04 -0.17 -0.01 0.04 -0.14 0.03 0.00 0.00 0.01 22 1 0.08 -0.33 0.00 0.10 -0.38 0.05 0.00 0.01 0.01 23 1 -0.02 0.11 -0.00 -0.13 0.44 -0.04 0.01 -0.05 0.00 24 1 -0.12 0.34 -0.01 0.08 -0.26 0.01 -0.01 0.06 -0.01 25 1 0.06 -0.31 0.04 0.07 -0.20 0.01 0.02 -0.02 -0.00 26 1 -0.05 0.03 -0.02 -0.13 0.55 -0.03 0.03 -0.04 0.01 27 1 -0.13 0.64 -0.05 -0.00 -0.08 -0.01 -0.03 -0.02 -0.02 13 14 15 A A A Frequencies -- 438.5895 468.2341 507.4084 Red. masses -- 4.3157 2.8686 4.0838 Frc consts -- 0.4891 0.3706 0.6195 IR Inten -- 22.5206 14.8659 30.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.17 0.04 -0.16 0.04 -0.03 0.00 0.23 2 6 0.09 0.21 0.19 0.03 -0.05 0.03 -0.02 -0.11 0.21 3 6 0.08 0.17 0.02 0.04 0.04 -0.00 -0.12 -0.16 -0.15 4 6 -0.03 -0.08 -0.08 0.00 0.02 -0.03 0.02 0.04 -0.07 5 6 0.01 -0.06 -0.02 -0.02 -0.02 -0.02 0.07 0.06 0.04 6 6 0.10 0.09 0.06 -0.01 0.04 0.03 -0.08 -0.13 -0.02 7 6 -0.07 -0.09 -0.06 -0.03 -0.00 0.01 0.04 0.10 0.06 8 6 -0.01 0.02 -0.06 -0.03 -0.00 -0.02 -0.02 0.02 -0.08 9 1 -0.04 -0.01 -0.08 -0.08 -0.03 -0.05 0.04 0.19 -0.03 10 1 -0.20 -0.21 -0.09 -0.06 -0.03 -0.01 0.11 0.31 0.18 11 1 0.18 0.21 0.15 0.01 0.07 0.05 -0.13 -0.21 -0.04 12 1 -0.02 -0.14 -0.05 -0.03 -0.09 -0.03 0.23 0.20 0.15 13 1 -0.07 -0.23 -0.19 -0.02 -0.01 -0.04 0.18 0.20 -0.02 14 35 -0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 15 1 0.20 0.21 0.23 0.06 0.01 0.04 0.20 -0.04 0.28 16 6 0.02 -0.06 -0.10 -0.06 0.23 -0.03 -0.06 -0.03 -0.06 17 6 -0.08 -0.01 -0.08 -0.02 0.05 -0.02 -0.01 -0.02 -0.12 18 6 -0.09 0.00 0.03 0.04 -0.16 0.01 -0.00 0.01 -0.02 19 6 -0.06 -0.06 0.05 -0.05 0.15 -0.01 0.07 0.01 0.03 20 6 -0.01 0.04 -0.03 0.03 -0.09 0.01 0.05 0.02 0.03 21 6 -0.01 -0.02 -0.14 0.01 -0.03 -0.01 0.02 -0.00 -0.07 22 1 0.03 -0.01 -0.17 0.09 -0.29 0.00 0.11 0.02 -0.14 23 1 0.07 0.12 0.01 0.09 -0.29 0.03 0.07 0.03 0.04 24 1 -0.03 -0.12 0.10 -0.11 0.37 -0.02 0.07 0.00 0.05 25 1 -0.14 0.02 0.06 0.09 -0.38 0.04 -0.09 -0.01 0.05 26 1 -0.19 0.01 -0.13 -0.03 0.02 -0.02 -0.02 -0.03 -0.12 27 1 0.22 0.11 0.21 0.16 -0.53 0.08 0.14 0.05 0.28 16 17 18 A A A Frequencies -- 544.3713 579.5980 615.4061 Red. masses -- 6.3431 4.2035 6.4815 Frc consts -- 1.1075 0.8320 1.4463 IR Inten -- 161.1668 40.8880 1.6197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.10 0.03 0.13 -0.03 -0.03 0.02 -0.01 -0.06 2 6 -0.23 0.27 -0.02 0.08 0.33 -0.07 -0.04 -0.01 -0.04 3 6 -0.15 0.10 0.05 -0.11 -0.14 -0.02 -0.02 0.01 0.02 4 6 0.02 -0.08 0.12 -0.02 -0.09 0.04 0.02 -0.02 0.03 5 6 0.07 -0.07 0.08 0.08 0.08 0.02 0.02 -0.01 -0.02 6 6 0.21 -0.11 -0.05 -0.04 -0.11 -0.09 0.03 0.00 -0.02 7 6 0.06 0.01 -0.12 0.05 0.10 0.00 -0.02 0.02 -0.04 8 6 0.03 0.04 -0.08 -0.05 -0.05 0.02 -0.02 0.01 0.02 9 1 0.16 -0.07 -0.02 0.09 0.08 0.11 -0.00 -0.03 0.02 10 1 -0.06 0.01 -0.06 0.20 0.31 0.08 -0.04 0.00 -0.05 11 1 0.20 -0.13 -0.04 -0.06 -0.15 -0.07 0.02 -0.02 0.02 12 1 -0.07 0.02 0.01 0.17 0.33 0.10 -0.02 -0.01 -0.04 13 1 0.11 -0.16 0.00 0.05 0.06 0.13 0.01 -0.04 0.03 14 35 -0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 15 1 -0.21 0.30 -0.01 0.04 0.38 -0.07 -0.11 -0.03 -0.06 16 6 -0.17 -0.01 0.02 0.10 0.06 -0.01 -0.00 -0.01 -0.14 17 6 -0.01 0.02 -0.12 -0.00 0.04 0.08 0.21 0.04 -0.20 18 6 0.04 -0.03 -0.12 -0.01 -0.03 0.07 0.29 0.10 0.21 19 6 0.21 0.08 -0.04 -0.13 -0.02 0.01 0.00 0.01 0.15 20 6 0.08 0.03 0.09 -0.03 -0.01 -0.07 -0.23 -0.04 0.26 21 6 0.04 0.01 0.11 -0.01 -0.00 -0.05 -0.25 -0.08 -0.16 22 1 0.18 -0.07 0.03 -0.04 -0.15 0.02 -0.13 -0.07 -0.25 23 1 -0.04 -0.07 0.03 0.06 -0.06 -0.03 -0.09 -0.00 0.33 24 1 0.21 0.09 -0.02 -0.13 -0.03 0.01 -0.04 -0.05 -0.26 25 1 -0.06 -0.10 -0.02 0.09 -0.06 0.00 0.19 0.07 0.29 26 1 0.12 0.09 -0.06 -0.09 0.04 0.05 0.07 -0.02 -0.26 27 1 -0.19 -0.27 0.05 0.19 -0.30 -0.02 0.04 -0.01 -0.05 19 20 21 A A A Frequencies -- 631.3970 648.3698 653.1224 Red. masses -- 6.3361 5.4882 1.7524 Frc consts -- 1.4882 1.3593 0.4404 IR Inten -- 1.1207 16.0904 47.1949 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.07 -0.11 -0.01 0.07 0.01 -0.01 -0.00 2 6 -0.05 0.05 -0.01 0.21 0.19 -0.17 -0.01 0.00 0.01 3 6 -0.06 0.09 -0.11 0.16 -0.10 -0.04 -0.01 0.00 0.00 4 6 -0.20 0.16 -0.11 -0.04 0.06 -0.10 -0.00 -0.01 0.00 5 6 -0.21 0.02 0.29 -0.07 0.07 -0.04 0.00 -0.00 0.00 6 6 0.05 -0.10 0.11 -0.17 0.08 0.04 0.01 -0.01 -0.00 7 6 0.21 -0.18 0.13 0.07 -0.12 0.17 -0.00 0.01 -0.01 8 6 0.19 -0.01 -0.27 0.07 -0.11 0.11 -0.01 0.00 -0.01 9 1 0.12 0.04 -0.30 -0.01 0.05 0.08 0.00 -0.00 -0.00 10 1 0.03 -0.12 0.27 0.26 -0.12 0.07 -0.01 0.02 0.00 11 1 0.06 0.04 -0.27 -0.14 0.15 -0.08 0.00 -0.01 0.00 12 1 -0.14 -0.02 0.33 0.08 0.00 0.04 0.00 0.01 0.00 13 1 -0.03 0.09 -0.25 -0.15 0.12 0.02 0.01 -0.01 -0.00 14 35 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 15 1 -0.11 -0.01 -0.03 0.34 0.29 -0.13 -0.01 -0.03 0.01 16 6 0.06 0.02 -0.01 -0.13 -0.05 -0.01 0.04 -0.14 0.01 17 6 0.03 0.02 0.05 -0.04 -0.01 -0.17 -0.02 0.09 -0.00 18 6 0.04 0.01 0.06 -0.01 -0.03 -0.09 0.03 -0.12 0.01 19 6 -0.06 -0.01 0.01 0.14 0.05 -0.00 -0.02 0.04 -0.00 20 6 -0.03 -0.01 -0.02 -0.01 -0.01 0.13 0.03 -0.12 0.01 21 6 -0.02 -0.01 -0.03 -0.04 0.01 0.06 -0.02 0.08 -0.01 22 1 -0.06 -0.04 0.01 0.10 0.08 -0.06 -0.15 0.52 -0.04 23 1 0.02 -0.01 0.01 -0.11 -0.02 0.08 -0.04 0.17 -0.01 24 1 -0.06 -0.02 -0.03 0.12 0.10 -0.03 -0.15 0.52 -0.04 25 1 0.09 0.01 0.02 -0.17 -0.04 0.03 -0.04 0.16 -0.01 26 1 -0.01 0.01 0.03 0.02 0.07 -0.14 -0.14 0.50 -0.03 27 1 0.07 -0.08 -0.07 -0.26 0.00 0.02 -0.01 0.09 -0.01 22 23 24 A A A Frequencies -- 707.4466 776.9428 789.8863 Red. masses -- 1.8707 1.8248 1.6608 Frc consts -- 0.5516 0.6490 0.6105 IR Inten -- 40.3417 23.6835 44.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.00 -0.04 -0.00 0.01 0.00 2 6 0.00 0.02 -0.01 0.01 -0.04 0.02 0.00 0.00 -0.00 3 6 -0.07 -0.10 -0.05 0.09 0.15 0.07 0.00 0.00 0.00 4 6 0.04 0.07 0.04 -0.05 -0.08 -0.03 -0.00 -0.00 -0.00 5 6 -0.07 -0.11 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.00 6 6 0.04 0.05 0.03 -0.05 -0.09 -0.04 -0.00 -0.00 -0.00 7 6 -0.07 -0.11 -0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 8 6 0.04 0.07 0.02 -0.05 -0.06 -0.04 -0.00 -0.00 -0.00 9 1 0.27 0.42 0.19 0.07 0.11 0.04 -0.00 0.00 -0.00 10 1 0.08 0.14 0.07 0.27 0.45 0.20 0.01 0.01 0.01 11 1 0.29 0.44 0.20 0.25 0.37 0.18 0.01 0.01 0.00 12 1 0.08 0.13 0.07 0.27 0.43 0.21 0.01 0.01 0.01 13 1 0.25 0.39 0.20 0.08 0.11 0.06 -0.00 0.00 0.00 14 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.01 0.03 -0.00 -0.04 -0.09 -0.00 0.00 0.02 -0.00 16 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.15 -0.01 17 6 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.03 -0.10 0.01 18 6 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.00 0.03 -0.10 0.01 20 6 0.00 -0.00 -0.01 -0.01 -0.00 0.03 -0.00 0.01 -0.00 21 6 0.00 0.00 -0.01 -0.01 -0.00 0.03 0.03 -0.11 0.01 22 1 -0.00 -0.00 -0.00 -0.02 0.03 0.03 -0.04 0.16 -0.02 23 1 0.01 -0.00 -0.00 -0.05 -0.01 0.01 -0.15 0.54 -0.04 24 1 -0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.10 0.35 -0.03 25 1 0.01 0.01 -0.00 -0.03 -0.04 -0.00 -0.16 0.57 -0.04 26 1 -0.00 0.01 0.00 0.01 -0.05 -0.01 -0.06 0.21 -0.02 27 1 0.02 -0.03 0.01 -0.01 0.08 -0.04 0.06 -0.25 0.02 25 26 27 A A A Frequencies -- 830.4527 840.9193 858.8895 Red. masses -- 4.3245 1.3479 1.2739 Frc consts -- 1.7572 0.5616 0.5537 IR Inten -- 2.3733 3.7690 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.02 -0.04 0.01 0.01 0.00 -0.01 2 6 0.26 -0.07 -0.08 -0.02 0.02 -0.00 -0.02 0.01 0.01 3 6 -0.03 -0.05 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 4 6 -0.06 -0.03 0.15 0.01 0.01 -0.01 -0.03 -0.06 -0.05 5 6 -0.11 -0.02 0.18 0.01 0.00 -0.01 -0.02 -0.05 -0.04 6 6 0.11 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 7 6 -0.07 0.13 -0.13 0.01 -0.01 0.01 0.04 0.04 0.04 8 6 -0.03 0.09 -0.08 0.00 -0.01 0.01 0.05 0.06 0.03 9 1 -0.04 -0.04 -0.11 0.01 0.01 0.02 -0.26 -0.40 -0.18 10 1 -0.32 0.03 -0.08 0.03 -0.00 0.01 -0.22 -0.38 -0.16 11 1 0.03 -0.15 -0.08 -0.01 0.00 -0.00 -0.01 -0.00 0.01 12 1 -0.31 0.10 0.08 0.01 -0.02 -0.02 0.26 0.34 0.16 13 1 0.02 0.04 0.18 -0.01 -0.01 -0.02 0.26 0.41 0.20 14 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.35 -0.07 -0.06 -0.02 0.02 -0.00 -0.04 0.02 0.01 16 6 0.04 0.03 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 17 6 -0.06 0.00 -0.09 -0.01 0.09 0.01 -0.00 0.00 -0.00 18 6 -0.09 -0.01 -0.10 0.00 0.06 0.02 -0.00 0.00 -0.00 19 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.05 -0.02 0.11 0.03 -0.05 -0.02 -0.00 -0.00 0.01 21 6 -0.02 -0.04 0.10 0.03 -0.10 -0.01 -0.00 -0.00 0.01 22 1 -0.05 0.20 0.06 -0.13 0.51 -0.06 -0.01 0.02 0.01 23 1 -0.23 0.12 0.05 -0.08 0.44 -0.05 -0.02 0.01 0.00 24 1 0.05 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.16 -0.19 0.00 0.16 -0.42 0.04 -0.00 -0.02 -0.00 26 1 0.00 -0.22 -0.08 0.14 -0.49 0.05 0.00 -0.01 0.00 27 1 0.07 0.14 -0.02 -0.05 0.07 0.00 0.04 -0.01 -0.00 28 29 30 A A A Frequencies -- 862.8343 944.3601 968.9918 Red. masses -- 3.7103 1.3598 1.3890 Frc consts -- 1.6275 0.7145 0.7684 IR Inten -- 1.2600 1.1287 40.9472 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 -0.17 -0.01 -0.03 -0.00 0.04 -0.14 -0.00 2 6 -0.11 0.06 0.17 0.00 -0.01 0.00 -0.01 0.03 0.02 3 6 -0.05 -0.04 -0.01 0.03 0.04 0.02 -0.02 -0.01 -0.00 4 6 0.04 0.04 -0.08 -0.05 -0.07 -0.03 0.01 0.01 -0.00 5 6 0.07 0.02 -0.08 0.01 0.01 0.00 0.01 0.00 -0.01 6 6 -0.02 0.04 0.03 0.05 0.07 0.04 -0.01 -0.01 -0.00 7 6 0.02 -0.05 0.05 0.01 0.01 0.01 0.00 -0.00 0.00 8 6 0.01 -0.03 0.01 -0.05 -0.08 -0.04 0.01 0.01 0.01 9 1 0.11 0.16 0.08 0.29 0.44 0.21 -0.05 -0.08 -0.03 10 1 0.07 -0.05 0.02 -0.07 -0.09 -0.04 0.01 0.00 0.00 11 1 -0.12 -0.12 -0.01 -0.27 -0.42 -0.19 0.04 0.06 0.03 12 1 0.05 -0.24 -0.13 -0.04 -0.06 -0.03 0.01 -0.01 -0.01 13 1 0.02 -0.03 -0.13 0.25 0.43 0.24 -0.02 -0.06 -0.05 14 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.33 -0.09 0.09 -0.00 -0.03 -0.00 -0.01 -0.01 0.02 16 6 0.10 0.02 -0.03 -0.02 0.01 0.00 0.00 0.05 -0.01 17 6 -0.06 -0.00 -0.06 0.00 0.00 0.01 -0.01 0.04 -0.02 18 6 -0.10 -0.03 -0.11 0.01 -0.00 0.01 0.01 -0.04 0.00 19 6 0.07 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.00 20 6 -0.09 -0.02 0.16 0.00 0.00 -0.01 -0.00 0.01 0.00 21 6 -0.03 -0.02 0.17 -0.00 0.00 -0.01 -0.01 0.04 0.02 22 1 -0.13 0.07 0.23 0.01 -0.02 -0.01 0.05 -0.24 0.05 23 1 -0.31 -0.00 0.07 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 24 1 0.07 -0.00 -0.05 -0.01 0.02 -0.00 -0.09 0.26 -0.02 25 1 -0.17 -0.15 -0.02 0.00 0.05 -0.00 -0.08 0.30 -0.02 26 1 -0.04 -0.09 -0.07 0.01 -0.02 0.01 0.07 -0.34 0.00 27 1 0.43 -0.09 -0.09 -0.06 0.14 -0.02 -0.17 0.74 -0.08 31 32 33 A A A Frequencies -- 983.6823 993.5851 1006.0180 Red. masses -- 1.3537 1.3911 5.2286 Frc consts -- 0.7718 0.8091 3.1178 IR Inten -- 0.1682 13.2519 31.6371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.07 0.00 0.03 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.00 0.02 0.01 0.02 0.01 0.02 3 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 4 6 0.05 0.06 0.03 0.00 0.00 0.00 -0.00 0.01 -0.01 5 6 -0.05 -0.07 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.01 6 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 7 6 0.05 0.07 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 8 6 -0.04 -0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.01 9 1 0.22 0.33 0.16 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 10 1 -0.25 -0.40 -0.20 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 11 1 -0.00 0.01 -0.00 0.01 0.02 0.01 0.03 0.01 0.02 12 1 0.27 0.42 0.21 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 13 1 -0.21 -0.38 -0.21 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 14 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.01 -0.03 -0.00 -0.01 -0.04 0.00 -0.03 -0.02 0.01 16 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.02 -0.04 -0.01 -0.12 0.03 0.34 18 6 -0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.04 -0.05 -0.08 19 6 0.00 -0.00 0.00 -0.03 0.06 -0.00 0.31 0.08 -0.05 20 6 -0.00 0.00 0.00 -0.02 0.07 -0.01 -0.04 0.03 0.10 21 6 -0.00 0.00 0.00 0.04 -0.10 0.02 -0.17 -0.09 -0.29 22 1 -0.00 -0.00 0.00 -0.17 0.61 -0.03 -0.06 0.07 -0.43 23 1 0.00 -0.00 0.00 0.13 -0.47 0.03 0.04 -0.16 0.12 24 1 -0.00 0.00 0.00 0.08 -0.36 0.03 0.31 0.10 -0.06 25 1 -0.00 0.01 -0.00 -0.04 0.16 -0.01 -0.05 0.18 -0.13 26 1 -0.00 -0.01 -0.00 -0.07 0.26 -0.04 0.05 -0.15 0.43 27 1 -0.02 0.01 -0.00 -0.08 0.28 -0.03 -0.01 0.03 -0.04 34 35 36 A A A Frequencies -- 1010.8835 1014.4845 1015.1730 Red. masses -- 1.4573 1.5187 3.5427 Frc consts -- 0.8774 0.9209 2.1511 IR Inten -- 6.2559 2.3032 5.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.00 4 6 -0.00 0.00 -0.00 0.01 -0.07 0.06 -0.10 0.14 -0.21 5 6 0.00 0.00 0.00 0.05 0.06 0.01 0.01 0.04 0.07 6 6 -0.00 -0.01 -0.00 -0.12 -0.04 -0.02 0.18 -0.18 -0.06 7 6 0.00 0.00 0.00 0.04 0.05 0.05 0.02 0.08 -0.02 8 6 0.00 0.00 0.00 0.02 -0.01 -0.09 -0.14 -0.05 0.23 9 1 -0.00 -0.01 0.00 0.14 0.20 -0.01 -0.00 0.08 0.33 10 1 -0.02 -0.02 -0.01 -0.26 -0.39 -0.15 -0.18 -0.28 -0.19 11 1 0.02 0.03 0.02 0.23 0.50 0.24 0.45 0.22 0.13 12 1 -0.01 -0.02 -0.01 -0.24 -0.36 -0.20 -0.17 -0.29 -0.08 13 1 0.00 -0.00 -0.01 0.10 0.13 0.19 0.03 0.27 -0.18 14 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.01 0.01 0.01 -0.03 0.00 -0.03 0.05 -0.01 16 6 -0.01 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.02 -0.11 0.04 -0.00 0.01 0.00 0.00 0.00 -0.02 18 6 -0.03 0.08 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.04 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 20 6 0.02 -0.07 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 0.01 0.00 0.01 22 1 0.04 -0.16 -0.02 0.00 -0.01 -0.00 -0.00 0.02 0.02 23 1 -0.10 0.37 -0.02 0.00 -0.01 -0.00 0.00 -0.02 -0.00 24 1 0.07 -0.16 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.01 25 1 0.13 -0.46 0.02 0.00 0.02 0.00 -0.01 0.02 0.01 26 1 -0.16 0.58 -0.01 0.01 -0.03 0.01 0.01 -0.02 -0.02 27 1 -0.10 0.39 -0.05 0.01 -0.03 -0.00 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1040.7483 1044.5264 1055.4174 Red. masses -- 2.3556 1.3955 2.3077 Frc consts -- 1.5033 0.8971 1.5145 IR Inten -- 0.6191 1.0873 1.6695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 2 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 3 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.07 5 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.06 0.18 6 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 0.08 0.02 7 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.09 -0.17 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.05 0.04 9 1 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.28 -0.24 0.14 10 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.28 0.00 -0.41 11 1 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.15 0.10 0.03 12 1 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.24 -0.35 0.31 13 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.34 -0.04 -0.23 14 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.03 0.02 -0.00 -0.00 -0.01 -0.00 -0.03 0.01 0.02 16 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 17 6 0.06 0.02 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 18 6 -0.03 -0.03 -0.19 -0.02 0.09 -0.01 0.01 0.00 -0.00 19 6 -0.17 -0.05 0.02 0.03 -0.13 0.01 -0.02 -0.00 -0.00 20 6 0.02 0.02 0.20 -0.02 0.09 -0.00 0.00 0.00 0.01 21 6 0.06 0.01 -0.05 0.01 -0.02 0.00 0.01 0.00 0.00 22 1 0.31 0.06 -0.24 -0.03 0.13 -0.02 0.03 0.01 -0.01 23 1 0.34 0.13 0.36 0.13 -0.45 0.04 0.02 0.01 0.02 24 1 -0.19 -0.06 0.02 -0.19 0.66 -0.05 -0.02 -0.01 -0.02 25 1 0.26 0.05 -0.44 0.13 -0.46 0.03 0.04 0.01 -0.03 26 1 0.34 0.09 0.15 -0.04 0.15 -0.01 0.02 0.00 0.01 27 1 -0.01 0.01 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1107.9233 1119.7125 1151.2729 Red. masses -- 2.0996 1.6617 1.3718 Frc consts -- 1.5185 1.2275 1.0712 IR Inten -- 1.1581 17.3560 15.8040 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.11 0.02 0.01 0.03 0.03 0.01 0.06 2 6 -0.06 -0.02 -0.10 -0.01 0.01 -0.04 -0.06 -0.10 -0.09 3 6 -0.05 0.06 -0.03 0.00 -0.02 0.04 -0.02 0.03 0.03 4 6 0.06 -0.06 0.01 -0.06 0.05 -0.02 -0.00 0.01 -0.01 5 6 -0.02 -0.00 0.04 0.04 -0.00 -0.04 0.01 -0.00 -0.01 6 6 -0.01 0.04 -0.06 -0.01 -0.03 0.06 -0.01 0.00 0.01 7 6 0.05 -0.05 0.04 -0.03 0.04 -0.04 0.01 -0.00 -0.01 8 6 -0.06 0.01 0.05 0.07 -0.03 -0.05 0.01 -0.01 -0.02 9 1 -0.18 0.14 0.01 0.28 -0.20 0.04 0.06 0.01 0.01 10 1 0.25 -0.12 -0.11 -0.17 0.09 0.06 0.02 -0.01 -0.02 11 1 0.01 0.18 -0.37 -0.03 -0.17 0.41 -0.01 -0.02 0.07 12 1 -0.11 0.04 0.00 0.18 -0.12 0.02 0.06 -0.05 0.01 13 1 0.35 -0.07 -0.15 -0.30 0.11 0.14 0.01 0.01 -0.02 14 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.15 -0.18 -0.14 -0.19 -0.04 -0.09 0.04 0.93 0.00 16 6 0.08 0.03 0.06 0.04 0.02 0.06 0.05 0.01 -0.01 17 6 0.04 0.01 -0.06 0.05 0.01 -0.05 -0.01 -0.01 0.01 18 6 -0.06 -0.02 -0.05 -0.04 -0.02 -0.05 -0.01 -0.00 0.00 19 6 0.02 0.01 0.06 0.01 0.01 0.06 0.01 0.00 -0.02 20 6 0.01 -0.00 -0.03 0.02 0.00 -0.04 -0.02 -0.00 0.02 21 6 -0.06 -0.02 -0.04 -0.06 -0.02 -0.04 0.01 0.00 0.00 22 1 -0.28 -0.07 0.12 -0.26 -0.06 0.11 0.02 0.05 -0.01 23 1 0.13 0.04 0.02 0.18 0.05 0.03 -0.09 -0.04 -0.01 24 1 0.06 0.04 0.34 0.04 0.04 0.34 0.00 -0.01 -0.07 25 1 -0.24 -0.06 0.08 -0.19 -0.05 0.06 -0.01 -0.01 0.00 26 1 0.18 0.06 -0.00 0.24 0.07 0.02 -0.12 -0.02 -0.04 27 1 0.02 0.03 0.11 -0.12 -0.02 -0.01 0.14 0.14 0.09 43 44 45 A A A Frequencies -- 1168.9459 1192.4410 1204.0576 Red. masses -- 1.7927 1.0955 1.1109 Frc consts -- 1.4433 0.9178 0.9489 IR Inten -- 2.0000 0.5383 11.8737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.15 -0.00 -0.00 -0.01 0.00 0.00 0.00 2 6 0.04 -0.01 0.13 0.01 0.00 0.00 0.00 -0.00 -0.01 3 6 0.07 -0.06 -0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 4 6 0.03 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 5 6 -0.03 0.01 0.03 -0.03 0.03 -0.01 0.01 -0.00 -0.01 6 6 0.01 0.00 -0.02 -0.01 -0.02 0.06 -0.00 0.00 -0.00 7 6 -0.01 0.01 -0.00 0.03 -0.01 -0.02 -0.00 -0.00 0.01 8 6 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.01 9 1 -0.22 0.18 -0.11 -0.11 0.09 -0.05 0.07 -0.06 0.04 10 1 -0.05 0.02 0.03 0.39 -0.12 -0.30 -0.01 0.00 0.02 11 1 0.02 0.06 -0.16 -0.04 -0.26 0.60 -0.00 -0.00 0.01 12 1 -0.11 0.07 -0.00 -0.35 0.30 -0.16 0.01 0.00 -0.01 13 1 0.06 -0.05 -0.04 0.15 -0.04 -0.11 0.02 -0.01 -0.02 14 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.05 0.58 0.17 0.02 -0.02 0.01 0.08 -0.05 0.01 16 6 -0.06 -0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 17 6 0.06 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 18 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.03 0.01 -0.03 19 6 -0.00 0.00 0.06 -0.00 0.00 0.00 0.01 0.01 0.06 20 6 0.02 0.00 -0.05 0.00 -0.00 -0.00 -0.03 -0.01 -0.02 21 6 -0.05 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 22 1 -0.19 -0.02 0.10 0.00 0.00 -0.00 0.10 0.02 -0.07 23 1 0.11 0.02 -0.01 -0.01 -0.00 -0.01 -0.41 -0.13 -0.19 24 1 0.04 0.04 0.38 0.00 0.00 0.02 0.08 0.07 0.65 25 1 -0.06 -0.01 0.02 -0.00 0.00 0.00 0.40 0.08 -0.33 26 1 0.38 0.11 0.13 0.02 0.01 0.01 -0.14 -0.04 -0.05 27 1 -0.01 0.00 -0.15 0.00 -0.00 -0.01 0.05 0.01 0.02 46 47 48 A A A Frequencies -- 1212.3075 1219.9088 1234.8119 Red. masses -- 1.2124 1.2216 1.9880 Frc consts -- 1.0499 1.0711 1.7859 IR Inten -- 104.9113 57.5339 30.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.01 -0.00 -0.02 0.03 0.01 0.07 2 6 0.03 -0.01 -0.01 0.02 -0.01 -0.00 -0.12 0.04 -0.03 3 6 -0.07 0.04 0.01 -0.06 0.04 -0.00 0.19 -0.11 -0.02 4 6 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.03 -0.02 -0.02 5 6 -0.01 0.02 -0.03 0.04 -0.02 -0.01 -0.05 0.01 0.04 6 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.02 -0.00 0.03 0.03 -0.02 -0.01 -0.04 0.04 -0.03 8 6 0.03 -0.03 0.02 -0.03 0.02 -0.00 0.03 -0.01 -0.01 9 1 0.37 -0.32 0.18 -0.14 0.12 -0.05 -0.14 0.14 -0.10 10 1 -0.26 0.07 0.22 0.29 -0.10 -0.20 -0.22 0.09 0.10 11 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 12 1 -0.20 0.18 -0.12 0.29 -0.23 0.10 -0.23 0.17 -0.03 13 1 0.35 -0.09 -0.26 -0.25 0.06 0.16 -0.04 0.02 0.06 14 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.18 0.00 0.04 0.17 -0.05 0.04 -0.45 -0.07 -0.13 16 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.02 17 6 0.03 0.01 0.00 0.04 0.01 0.01 0.02 0.01 0.01 18 6 -0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.01 19 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 20 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 0.01 21 6 0.01 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 -0.01 22 1 0.16 0.04 -0.12 0.28 0.06 -0.21 0.31 0.06 -0.21 23 1 -0.13 -0.04 -0.06 -0.30 -0.09 -0.13 -0.42 -0.12 -0.16 24 1 -0.01 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.00 0.01 25 1 -0.23 -0.05 0.18 -0.26 -0.06 0.21 -0.16 -0.04 0.13 26 1 0.29 0.09 0.12 0.37 0.11 0.15 0.21 0.06 0.09 27 1 0.07 0.02 -0.01 0.06 0.03 -0.01 0.11 0.05 0.10 49 50 51 A A A Frequencies -- 1285.3209 1321.0757 1369.5793 Red. masses -- 1.4763 1.9938 2.8179 Frc consts -- 1.4370 2.0502 3.1142 IR Inten -- 15.5261 188.0834 23.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.05 -0.01 -0.04 -0.02 -0.00 0.00 2 6 -0.07 0.01 -0.06 -0.11 0.01 0.04 -0.03 0.01 -0.01 3 6 0.05 0.02 -0.08 0.07 0.03 -0.14 0.01 -0.04 0.07 4 6 -0.02 0.00 0.03 -0.01 -0.01 0.03 0.17 -0.06 -0.10 5 6 0.01 -0.02 0.02 0.03 -0.04 0.04 -0.10 0.08 -0.03 6 6 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.01 -0.08 0.18 7 6 -0.03 0.01 0.01 -0.05 0.02 0.04 0.10 -0.03 -0.08 8 6 0.02 -0.03 0.03 0.03 -0.04 0.04 -0.15 0.12 -0.05 9 1 0.08 -0.07 0.05 0.15 -0.14 0.10 0.38 -0.33 0.20 10 1 0.04 -0.01 -0.03 0.10 -0.03 -0.08 0.09 -0.02 -0.06 11 1 0.00 -0.02 0.05 0.00 0.01 -0.01 0.02 0.15 -0.35 12 1 -0.06 0.06 -0.01 -0.21 0.17 -0.06 -0.11 0.09 -0.03 13 1 -0.18 0.02 0.14 -0.24 0.06 0.21 -0.42 0.09 0.32 14 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.33 -0.12 0.05 0.54 0.06 0.24 0.25 -0.06 0.07 16 6 -0.06 -0.02 -0.10 0.14 0.04 0.06 0.03 0.01 -0.02 17 6 -0.00 0.00 0.03 0.03 0.01 -0.01 0.01 0.00 0.01 18 6 -0.00 0.00 0.02 -0.01 -0.01 -0.04 -0.01 -0.00 -0.00 19 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.01 21 6 -0.03 -0.01 0.05 0.01 -0.00 -0.03 -0.00 -0.00 0.00 22 1 -0.25 -0.05 0.22 0.08 0.02 -0.09 -0.05 -0.01 0.04 23 1 0.16 0.05 0.05 -0.05 -0.01 0.01 -0.02 -0.01 -0.00 24 1 0.01 0.00 -0.01 0.00 0.01 0.07 0.00 0.00 0.01 25 1 0.09 0.02 -0.05 -0.20 -0.05 0.11 -0.03 -0.01 0.01 26 1 0.23 0.08 0.14 -0.26 -0.08 -0.15 0.01 0.00 0.01 27 1 0.66 0.20 0.20 -0.32 -0.11 -0.11 0.02 0.01 0.01 52 53 54 A A A Frequencies -- 1379.9054 1390.3191 1419.0531 Red. masses -- 1.3827 1.5319 4.7820 Frc consts -- 1.5512 1.7446 5.6736 IR Inten -- 39.3851 198.5561 82.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.08 -0.01 0.01 0.05 0.00 -0.06 2 6 -0.04 0.01 -0.02 -0.05 0.02 -0.02 -0.05 0.01 -0.01 3 6 0.01 -0.03 0.04 0.01 -0.04 0.09 0.02 -0.01 0.01 4 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 5 6 -0.03 0.02 -0.01 -0.05 0.05 -0.02 -0.02 0.02 -0.00 6 6 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 7 6 0.02 -0.00 -0.03 0.05 -0.01 -0.05 0.02 -0.00 -0.02 8 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 9 1 -0.11 0.10 -0.05 -0.26 0.23 -0.11 -0.04 0.03 -0.01 10 1 -0.11 0.03 0.07 -0.26 0.08 0.19 -0.06 0.02 0.04 11 1 -0.00 -0.03 0.07 -0.01 -0.09 0.21 -0.00 -0.02 0.05 12 1 0.09 -0.08 0.04 0.22 -0.20 0.10 0.04 -0.04 0.03 13 1 0.08 -0.03 -0.06 0.26 -0.06 -0.18 -0.00 -0.01 0.00 14 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.20 -0.09 0.04 0.53 -0.16 0.14 0.26 -0.04 0.07 16 6 -0.04 -0.00 0.10 0.10 0.02 -0.06 -0.04 0.01 0.26 17 6 0.04 0.01 -0.00 0.01 0.01 0.02 -0.24 -0.08 -0.10 18 6 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.15 0.03 -0.10 19 6 0.00 -0.00 -0.06 -0.00 -0.00 0.01 0.04 0.03 0.26 20 6 -0.01 -0.01 -0.03 -0.00 0.00 0.03 -0.18 -0.06 -0.11 21 6 -0.07 -0.02 0.04 0.02 0.00 -0.02 0.15 0.03 -0.11 22 1 0.39 0.08 -0.33 -0.22 -0.05 0.18 -0.01 0.00 0.02 23 1 0.35 0.11 0.12 -0.17 -0.05 -0.04 0.10 0.03 0.01 24 1 0.04 0.03 0.29 -0.01 -0.01 -0.06 -0.04 -0.05 -0.49 25 1 -0.15 -0.03 0.13 -0.05 -0.01 0.01 0.19 0.04 -0.13 26 1 -0.35 -0.11 -0.17 0.04 0.01 0.03 0.28 0.09 0.13 27 1 0.35 0.10 0.06 -0.07 -0.04 0.01 0.38 0.11 0.03 55 56 57 A A A Frequencies -- 1481.4541 1500.2970 1513.6020 Red. masses -- 2.2482 2.1981 1.8856 Frc consts -- 2.9071 2.9151 2.5453 IR Inten -- 86.5696 53.2296 26.4201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.02 0.05 0.01 0.02 -0.07 -0.02 -0.04 2 6 0.06 0.00 -0.00 0.01 -0.01 0.03 0.05 -0.00 0.02 3 6 -0.01 -0.01 0.03 0.00 0.06 -0.14 0.00 0.02 -0.05 4 6 -0.02 0.02 -0.01 0.07 -0.06 0.03 0.02 -0.02 0.02 5 6 0.03 -0.02 -0.01 -0.10 0.05 0.03 -0.03 0.02 0.00 6 6 0.00 -0.01 0.02 -0.00 0.05 -0.11 0.01 0.01 -0.03 7 6 -0.03 0.02 0.02 0.12 -0.07 -0.02 0.03 -0.02 0.01 8 6 0.01 0.00 -0.02 -0.07 0.02 0.07 -0.03 0.02 0.01 9 1 0.02 -0.00 -0.02 0.08 -0.12 0.15 0.07 -0.08 0.06 10 1 0.11 -0.02 -0.09 -0.27 0.04 0.29 -0.04 -0.00 0.06 11 1 0.01 0.06 -0.14 -0.04 -0.22 0.52 -0.00 -0.07 0.15 12 1 -0.05 0.06 -0.05 0.18 -0.20 0.17 0.08 -0.08 0.06 13 1 0.03 -0.00 -0.05 -0.13 -0.01 0.20 -0.04 -0.02 0.05 14 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.19 -0.02 -0.08 -0.22 0.10 -0.03 -0.21 0.03 -0.06 16 6 0.01 -0.01 -0.10 -0.03 -0.01 -0.06 -0.04 -0.00 0.12 17 6 -0.01 0.00 0.11 -0.03 -0.01 0.03 0.09 0.02 0.01 18 6 0.16 0.03 -0.13 0.05 0.01 -0.01 -0.02 -0.01 -0.05 19 6 -0.04 -0.01 -0.00 0.00 -0.00 -0.02 -0.05 -0.01 0.04 20 6 -0.12 -0.03 0.01 -0.06 -0.02 -0.01 0.12 0.04 0.06 21 6 0.12 0.03 -0.01 0.03 0.01 0.03 0.01 -0.01 -0.10 22 1 -0.16 -0.03 0.22 0.04 0.02 0.03 -0.25 -0.06 0.08 23 1 0.10 0.04 0.12 0.17 0.05 0.09 -0.44 -0.14 -0.19 24 1 -0.01 0.03 0.36 0.02 0.02 0.17 -0.08 -0.04 -0.19 25 1 -0.51 -0.11 0.41 -0.08 -0.01 0.10 -0.13 -0.03 0.03 26 1 -0.26 -0.07 0.02 0.05 0.02 0.07 -0.35 -0.11 -0.19 27 1 0.19 0.05 0.10 -0.23 -0.05 -0.07 0.46 0.13 0.12 58 59 60 A A A Frequencies -- 1540.5158 1576.6551 1598.8475 Red. masses -- 2.1220 3.1039 3.6527 Frc consts -- 2.9671 4.5460 5.5015 IR Inten -- 0.6379 426.1495 1.2695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.27 0.06 0.02 -0.00 0.00 0.02 2 6 -0.03 0.01 0.01 -0.11 0.00 -0.03 0.01 -0.00 0.00 3 6 0.12 -0.06 -0.03 0.02 -0.01 0.01 -0.00 -0.00 0.00 4 6 -0.07 -0.01 0.10 -0.01 0.00 0.01 0.00 0.00 -0.00 5 6 -0.09 0.09 -0.08 -0.00 0.01 -0.02 0.00 -0.00 0.00 6 6 0.08 -0.04 -0.02 0.01 -0.02 0.03 -0.00 0.00 -0.01 7 6 -0.09 0.01 0.11 -0.02 0.01 -0.00 0.00 -0.00 0.00 8 6 -0.06 0.07 -0.07 0.02 -0.01 -0.00 -0.00 0.00 -0.00 9 1 0.37 -0.29 0.11 -0.03 0.04 -0.03 0.01 -0.01 0.00 10 1 0.36 -0.13 -0.22 0.03 -0.00 -0.05 0.00 -0.00 0.00 11 1 0.10 -0.07 0.01 0.02 0.03 -0.08 -0.00 -0.01 0.01 12 1 0.36 -0.29 0.11 0.02 -0.01 -0.01 -0.00 0.00 0.00 13 1 0.39 -0.13 -0.21 0.07 -0.00 -0.04 -0.00 0.00 0.00 14 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.04 0.03 0.01 0.39 -0.00 0.12 -0.06 0.00 -0.02 16 6 0.02 0.00 -0.01 -0.23 -0.06 0.00 -0.01 -0.01 -0.15 17 6 -0.01 -0.00 -0.01 0.00 0.01 0.05 0.14 0.05 0.10 18 6 -0.01 -0.00 0.01 0.10 0.02 -0.08 -0.05 -0.03 -0.15 19 6 0.01 0.00 -0.00 -0.07 -0.02 0.01 0.04 0.03 0.31 20 6 -0.01 -0.00 -0.01 0.11 0.03 0.04 -0.01 -0.01 -0.16 21 6 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.10 -0.02 0.14 22 1 0.04 0.01 -0.02 -0.26 -0.05 0.17 0.30 0.07 -0.18 23 1 0.04 0.01 0.02 -0.23 -0.07 -0.10 0.11 0.02 -0.14 24 1 0.01 0.00 0.01 -0.08 -0.02 0.02 -0.07 -0.07 -0.65 25 1 0.03 0.01 -0.02 -0.22 -0.05 0.18 -0.13 -0.04 -0.12 26 1 0.04 0.01 0.02 -0.20 -0.06 -0.03 -0.32 -0.10 -0.10 27 1 -0.03 -0.02 -0.01 -0.50 -0.13 -0.23 -0.11 -0.03 -0.01 61 62 63 A A A Frequencies -- 1636.5704 1650.1350 1652.1873 Red. masses -- 5.2667 5.1945 5.3379 Frc consts -- 8.3110 8.3336 8.5850 IR Inten -- 10.2292 618.8627 207.4608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 -0.00 0.00 -0.04 -0.00 0.01 2 6 0.02 -0.01 0.03 0.00 -0.00 0.01 0.03 -0.01 0.00 3 6 0.00 0.12 -0.26 0.09 -0.04 -0.05 -0.13 0.08 0.01 4 6 -0.08 -0.03 0.17 -0.16 0.06 0.09 0.21 -0.09 -0.09 5 6 -0.05 0.12 -0.17 0.13 -0.08 -0.01 -0.20 0.14 -0.02 6 6 -0.02 -0.14 0.32 -0.07 0.02 0.05 0.10 -0.06 -0.02 7 6 0.05 0.06 -0.19 0.15 -0.06 -0.08 -0.19 0.08 0.09 8 6 0.09 -0.13 0.15 -0.13 0.08 0.00 0.19 -0.14 0.03 9 1 -0.28 0.18 -0.01 0.11 -0.13 0.12 -0.19 0.20 -0.15 10 1 -0.18 0.13 -0.03 -0.15 0.03 0.15 0.17 -0.02 -0.20 11 1 0.03 0.19 -0.46 -0.08 0.07 -0.04 0.11 -0.07 -0.01 12 1 0.21 -0.10 -0.08 -0.09 0.12 -0.12 0.16 -0.18 0.15 13 1 0.25 -0.12 -0.06 0.20 -0.03 -0.18 -0.23 0.02 0.24 14 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.21 0.08 -0.03 -0.09 0.01 -0.02 -0.07 0.01 -0.02 16 6 -0.01 -0.00 0.00 0.14 0.04 -0.02 0.11 0.03 -0.02 17 6 0.03 0.01 0.00 -0.22 -0.06 -0.02 -0.16 -0.05 -0.01 18 6 -0.03 -0.01 0.01 0.20 0.05 -0.08 0.15 0.04 -0.06 19 6 0.02 0.01 0.00 -0.10 -0.03 0.02 -0.07 -0.02 0.02 20 6 -0.04 -0.01 -0.01 0.22 0.06 0.01 0.16 0.04 0.01 21 6 0.03 0.01 -0.01 -0.22 -0.05 0.08 -0.16 -0.04 0.06 22 1 0.00 0.00 0.01 0.22 0.04 -0.27 0.17 0.03 -0.20 23 1 0.04 0.01 0.03 -0.20 -0.07 -0.19 -0.14 -0.05 -0.14 24 1 0.02 0.00 -0.01 -0.12 -0.03 0.00 -0.08 -0.02 -0.00 25 1 0.03 0.00 -0.04 -0.15 -0.02 0.23 -0.11 -0.02 0.16 26 1 -0.03 -0.01 -0.03 0.25 0.08 0.20 0.18 0.06 0.15 27 1 0.00 0.00 -0.00 0.03 0.00 0.03 0.05 0.02 0.04 64 65 66 A A A Frequencies -- 3197.9921 3200.0040 3201.5911 Red. masses -- 1.0865 1.0898 1.0881 Frc consts -- 6.5467 6.5749 6.5714 IR Inten -- 1.6469 0.7176 0.6598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 0.00 0.04 0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.01 0.02 0.00 -0.07 -0.01 -0.00 0.02 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.01 -0.02 0.03 -0.00 0.01 -0.01 -0.02 0.03 -0.04 5 6 0.02 0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.03 6 6 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 7 6 0.01 -0.02 0.03 0.00 -0.01 0.01 0.01 -0.02 0.02 8 6 0.02 0.00 -0.03 0.01 0.00 -0.02 0.02 0.01 -0.04 9 1 -0.21 -0.04 0.38 -0.10 -0.02 0.19 -0.28 -0.06 0.50 10 1 -0.16 0.25 -0.31 -0.06 0.09 -0.11 -0.12 0.19 -0.24 11 1 0.39 -0.22 -0.07 0.07 -0.04 -0.01 -0.01 0.00 0.00 12 1 -0.21 -0.05 0.37 0.01 0.00 -0.02 0.16 0.04 -0.29 13 1 -0.16 0.28 -0.33 0.05 -0.09 0.10 0.21 -0.36 0.43 14 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.03 0.01 -0.10 -0.23 -0.05 0.76 0.07 0.02 -0.23 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 22 1 0.01 0.00 0.01 -0.06 -0.02 -0.08 0.02 0.01 0.03 23 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 -0.01 24 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 26 1 0.00 0.00 -0.00 -0.02 -0.00 0.03 0.00 0.00 -0.01 27 1 -0.02 0.00 0.07 0.15 -0.01 -0.48 -0.04 0.00 0.13 67 68 69 A A A Frequencies -- 3207.4771 3213.4342 3216.5687 Red. masses -- 1.0910 1.0886 1.0945 Frc consts -- 6.6131 6.6228 6.6722 IR Inten -- 9.0745 2.0565 31.3381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 -0.00 -0.07 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.01 0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.02 5 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.03 0.00 -0.05 6 6 -0.05 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.02 0.03 -0.04 8 6 -0.02 -0.00 0.04 -0.00 0.00 0.00 0.02 0.00 -0.03 9 1 0.24 0.05 -0.44 0.01 0.00 -0.01 -0.17 -0.03 0.30 10 1 -0.06 0.09 -0.11 -0.01 0.01 -0.01 0.23 -0.36 0.44 11 1 0.58 -0.33 -0.10 0.02 -0.01 -0.00 0.01 -0.00 -0.01 12 1 -0.08 -0.02 0.14 0.01 0.00 -0.01 -0.30 -0.06 0.53 13 1 0.17 -0.29 0.34 0.01 -0.01 0.02 0.12 -0.21 0.24 14 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.02 0.00 -0.05 -0.14 -0.03 0.50 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 22 1 0.00 0.00 0.01 -0.05 -0.02 -0.07 0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.05 0.01 -0.12 0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.24 0.01 0.80 -0.01 0.00 0.02 70 71 72 A A A Frequencies -- 3220.9913 3224.3884 3226.3102 Red. masses -- 1.0891 1.0981 1.0910 Frc consts -- 6.6573 6.7264 6.6906 IR Inten -- 1.2430 29.5950 0.5191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.05 0.03 0.01 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 -0.11 -0.02 0.19 0.00 0.00 -0.01 10 1 0.00 -0.00 0.00 0.20 -0.30 0.38 -0.01 0.01 -0.01 11 1 0.00 -0.00 -0.00 0.49 -0.28 -0.09 -0.01 0.01 0.00 12 1 0.00 0.00 -0.00 0.26 0.06 -0.47 -0.01 -0.00 0.01 13 1 0.00 -0.00 0.00 -0.08 0.14 -0.16 0.00 -0.01 0.01 14 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.04 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.03 0.00 0.00 -0.00 0.03 0.00 -0.07 18 6 0.02 0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 0.02 19 6 -0.07 -0.02 0.01 0.00 0.00 -0.00 0.03 0.01 -0.01 20 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 21 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.02 0.01 0.03 23 1 -0.12 -0.01 0.27 0.00 0.00 -0.01 0.07 0.01 -0.17 24 1 0.77 0.21 -0.11 -0.02 -0.00 0.00 -0.38 -0.10 0.06 25 1 -0.21 -0.08 -0.28 -0.00 -0.00 -0.00 -0.13 -0.05 -0.18 26 1 -0.13 -0.01 0.31 -0.01 -0.00 0.02 -0.33 -0.03 0.78 27 1 -0.02 0.00 0.06 0.00 -0.00 -0.00 -0.04 0.00 0.11 73 74 75 A A A Frequencies -- 3236.4673 3243.0867 3250.7100 Red. masses -- 1.0911 1.0966 1.0955 Frc consts -- 6.7335 6.7952 6.8208 IR Inten -- 2.6790 8.3195 4.2492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 -0.08 -0.01 -0.00 0.04 -0.03 -0.01 0.10 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.01 -0.01 -0.02 -0.05 -0.02 -0.06 0.01 0.00 0.01 19 6 0.02 0.01 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.00 20 6 0.03 0.00 -0.06 -0.00 0.00 0.01 0.02 0.00 -0.04 21 6 0.02 0.01 0.03 -0.01 -0.00 -0.02 -0.04 -0.02 -0.06 22 1 -0.24 -0.09 -0.34 0.14 0.05 0.19 0.49 0.19 0.67 23 1 -0.31 -0.03 0.73 0.04 0.00 -0.10 -0.19 -0.02 0.43 24 1 -0.26 -0.07 0.03 0.29 0.08 -0.04 -0.12 -0.03 0.02 25 1 0.16 0.06 0.21 0.50 0.19 0.66 -0.07 -0.03 -0.09 26 1 -0.05 -0.01 0.13 -0.13 -0.01 0.30 0.02 0.00 -0.04 27 1 -0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 259.01224 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2697.499264 6743.789756 8161.846929 X 0.999906 -0.013565 -0.002029 Y 0.013538 0.999826 -0.012797 Z 0.002202 0.012768 0.999916 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03211 0.01284 0.01061 Rotational constants (GHZ): 0.66904 0.26762 0.22112 Zero-point vibrational energy 572322.2 (Joules/Mol) 136.78830 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.28 74.36 85.55 118.68 153.14 (Kelvin) 174.67 282.54 336.04 383.06 479.10 570.96 595.31 631.03 673.68 730.05 783.23 833.91 885.43 908.44 932.86 939.70 1017.86 1117.85 1136.47 1194.84 1209.90 1235.75 1241.43 1358.72 1394.16 1415.30 1429.55 1447.44 1454.44 1459.62 1460.61 1497.40 1502.84 1518.51 1594.05 1611.02 1656.42 1681.85 1715.66 1732.37 1744.24 1755.18 1776.62 1849.29 1900.73 1970.52 1985.38 2000.36 2041.70 2131.48 2158.59 2177.74 2216.46 2268.45 2300.38 2354.66 2374.18 2377.13 4601.20 4604.09 4606.38 4614.84 4623.42 4627.93 4634.29 4639.18 4641.94 4656.55 4666.08 4677.05 Zero-point correction= 0.217986 (Hartree/Particle) Thermal correction to Energy= 0.230925 Thermal correction to Enthalpy= 0.231870 Thermal correction to Gibbs Free Energy= 0.175732 Sum of electronic and zero-point Energies= -3112.002614 Sum of electronic and thermal Energies= -3111.989674 Sum of electronic and thermal Enthalpies= -3111.988730 Sum of electronic and thermal Free Energies= -3112.044868 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 144.908 49.420 118.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.555 Rotational 0.889 2.981 33.362 Vibrational 143.130 43.458 42.235 Vibration 1 0.593 1.985 6.120 Vibration 2 0.596 1.977 4.752 Vibration 3 0.597 1.974 4.475 Vibration 4 0.600 1.961 3.831 Vibration 5 0.605 1.944 3.333 Vibration 6 0.609 1.931 3.078 Vibration 7 0.636 1.845 2.167 Vibration 8 0.654 1.790 1.851 Vibration 9 0.672 1.735 1.621 Vibration 10 0.715 1.610 1.246 Vibration 11 0.763 1.477 0.974 Vibration 12 0.777 1.440 0.913 Vibration 13 0.799 1.386 0.831 Vibration 14 0.825 1.321 0.743 Vibration 15 0.863 1.234 0.640 Vibration 16 0.900 1.152 0.556 Vibration 17 0.936 1.075 0.486 Vibration 18 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.147607D-80 -80.830892 -186.120008 Total V=0 0.272667D+20 19.435633 44.752198 Vib (Bot) 0.206538D-95 -95.684999 -220.322852 Vib (Bot) 1 0.799147D+01 0.902627 2.078375 Vib (Bot) 2 0.399912D+01 0.601964 1.386074 Vib (Bot) 3 0.347313D+01 0.540721 1.245057 Vib (Bot) 4 0.249578D+01 0.397207 0.914602 Vib (Bot) 5 0.192562D+01 0.284570 0.655246 Vib (Bot) 6 0.168273D+01 0.226015 0.520420 Vib (Bot) 7 0.101679D+01 0.007232 0.016653 Vib (Bot) 8 0.841965D+00 -0.074706 -0.172017 Vib (Bot) 9 0.727280D+00 -0.138298 -0.318444 Vib (Bot) 10 0.560075D+00 -0.251754 -0.579684 Vib (Bot) 11 0.450183D+00 -0.346611 -0.798102 Vib (Bot) 12 0.426384D+00 -0.370199 -0.852415 Vib (Bot) 13 0.394594D+00 -0.403850 -0.929898 Vib (Bot) 14 0.360770D+00 -0.442770 -1.019516 Vib (Bot) 15 0.321771D+00 -0.492454 -1.133916 Vib (Bot) 16 0.289837D+00 -0.537846 -1.238437 Vib (Bot) 17 0.263015D+00 -0.580019 -1.335543 Vib (Bot) 18 0.238784D+00 -0.621995 -1.432197 Vib (V=0) 0.381528D+05 4.581526 10.549353 Vib (V=0) 1 0.850710D+01 0.929781 2.140901 Vib (V=0) 2 0.453026D+01 0.656123 1.510778 Vib (V=0) 3 0.400894D+01 0.603029 1.388527 Vib (V=0) 4 0.304537D+01 0.483641 1.113624 Vib (V=0) 5 0.248947D+01 0.396107 0.912070 Vib (V=0) 6 0.225545D+01 0.353233 0.813348 Vib (V=0) 7 0.163308D+01 0.213007 0.490467 Vib (V=0) 8 0.147924D+01 0.170038 0.391526 Vib (V=0) 9 0.138257D+01 0.140688 0.323947 Vib (V=0) 10 0.125079D+01 0.097184 0.223775 Vib (V=0) 11 0.117280D+01 0.069225 0.159397 Vib (V=0) 12 0.115712D+01 0.063377 0.145932 Vib (V=0) 13 0.113695D+01 0.055741 0.128349 Vib (V=0) 14 0.111657D+01 0.047885 0.110259 Vib (V=0) 15 0.109459D+01 0.039251 0.090379 Vib (V=0) 16 0.107793D+01 0.032591 0.075044 Vib (V=0) 17 0.106496D+01 0.027332 0.062935 Vib (V=0) 18 0.105409D+01 0.022878 0.052679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163845D+09 8.214434 18.914434 Rotational 0.436187D+07 6.639673 15.288411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004373 0.000001302 0.000015982 2 6 -0.000005086 0.000012759 -0.000012093 3 6 0.000008446 -0.000000914 0.000001414 4 6 0.000002083 -0.000002703 -0.000001417 5 6 0.000003958 -0.000010675 0.000003445 6 6 -0.000000712 -0.000005439 0.000000033 7 6 -0.000006641 -0.000001914 0.000001487 8 6 -0.000003019 -0.000001273 0.000001536 9 1 -0.000004262 0.000003529 0.000001711 10 1 -0.000006872 -0.000001427 0.000004179 11 1 -0.000002620 -0.000008867 0.000002981 12 1 0.000005199 -0.000010623 -0.000000676 13 1 0.000005365 -0.000007227 -0.000002939 14 35 0.000011552 -0.000002685 -0.000010056 15 1 -0.000000103 0.000005348 0.000000846 16 6 -0.000003026 0.000004363 -0.000005599 17 6 0.000000390 -0.000001449 0.000000147 18 6 -0.000000438 -0.000000327 -0.000000604 19 6 -0.000003648 0.000004373 0.000001330 20 6 -0.000004904 0.000006150 0.000000189 21 6 0.000002583 0.000007112 -0.000000894 22 1 -0.000003164 0.000008391 0.000000351 23 1 -0.000005107 0.000011317 0.000000690 24 1 -0.000004055 0.000005193 0.000000926 25 1 0.000000133 -0.000002464 0.000000751 26 1 0.000004054 -0.000005558 -0.000000715 27 1 0.000005520 -0.000006291 -0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015982 RMS 0.000005281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006918 RMS 0.000001323 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00331 0.00698 0.00883 0.01049 0.01531 Eigenvalues --- 0.01553 0.01575 0.01729 0.01773 0.01801 Eigenvalues --- 0.02139 0.02157 0.02261 0.02327 0.02356 Eigenvalues --- 0.02527 0.02577 0.02714 0.02778 0.02790 Eigenvalues --- 0.02814 0.02880 0.03017 0.03571 0.07630 Eigenvalues --- 0.09990 0.11000 0.11196 0.11522 0.11727 Eigenvalues --- 0.11864 0.12067 0.12465 0.12589 0.12746 Eigenvalues --- 0.13039 0.13069 0.13364 0.15688 0.17308 Eigenvalues --- 0.18833 0.18953 0.19030 0.19343 0.19467 Eigenvalues --- 0.20251 0.21039 0.24037 0.29151 0.30079 Eigenvalues --- 0.30770 0.33281 0.34723 0.36085 0.36278 Eigenvalues --- 0.36321 0.36367 0.36426 0.36481 0.36603 Eigenvalues --- 0.36702 0.36746 0.36896 0.37015 0.37407 Eigenvalues --- 0.41381 0.42063 0.42195 0.44036 0.44898 Eigenvalues --- 0.46700 0.46978 0.50148 0.51196 0.52614 Angle between quadratic step and forces= 55.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019746 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78905 -0.00001 0.00000 -0.00003 -0.00003 2.78901 R2 5.01097 -0.00001 0.00000 -0.00035 -0.00035 5.01062 R3 2.63526 0.00000 0.00000 0.00002 0.00002 2.63528 R4 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R5 2.83075 0.00000 0.00000 0.00002 0.00002 2.83078 R6 3.85389 -0.00000 0.00000 -0.00007 -0.00007 3.85382 R7 2.05167 0.00000 0.00000 0.00001 0.00001 2.05168 R8 2.65348 -0.00000 0.00000 -0.00001 -0.00001 2.65347 R9 2.64957 0.00000 0.00000 0.00000 0.00000 2.64957 R10 2.63014 0.00000 0.00000 0.00001 0.00001 2.63015 R11 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 R12 2.64411 -0.00000 0.00000 -0.00001 -0.00001 2.64410 R13 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R14 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R15 2.05225 -0.00000 0.00000 -0.00000 -0.00000 2.05225 R16 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R17 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R18 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R19 2.70765 -0.00000 0.00000 -0.00001 -0.00001 2.70764 R20 2.70608 -0.00000 0.00000 -0.00001 -0.00001 2.70606 R21 2.60853 0.00000 0.00000 0.00000 0.00000 2.60854 R22 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R23 2.65256 0.00000 0.00000 -0.00000 -0.00000 2.65256 R24 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R25 2.66063 -0.00000 0.00000 -0.00000 -0.00000 2.66063 R26 2.05185 0.00000 0.00000 0.00000 0.00000 2.05185 R27 2.60499 0.00000 0.00000 0.00001 0.00001 2.60500 R28 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R29 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 2.23206 0.00000 0.00000 0.00003 0.00003 2.23208 A2 2.00752 0.00000 0.00000 -0.00000 -0.00000 2.00751 A3 2.15687 -0.00000 0.00000 -0.00015 -0.00015 2.15672 A4 1.68397 0.00000 0.00000 0.00005 0.00005 1.68402 A5 2.04325 -0.00000 0.00000 -0.00002 -0.00002 2.04323 A6 2.00794 -0.00000 0.00000 0.00002 0.00002 2.00796 A7 1.99779 0.00000 0.00000 0.00003 0.00003 1.99782 A8 1.96760 0.00000 0.00000 0.00004 0.00004 1.96764 A9 1.95820 -0.00000 0.00000 -0.00001 -0.00001 1.95819 A10 1.81920 -0.00000 0.00000 0.00004 0.00004 1.81923 A11 2.13306 -0.00000 0.00000 -0.00000 -0.00000 2.13306 A12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 A13 2.08931 0.00000 0.00000 0.00001 0.00001 2.08932 A14 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A15 2.09819 -0.00000 0.00000 -0.00002 -0.00002 2.09817 A16 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A17 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A18 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A19 2.09724 0.00000 0.00000 0.00001 0.00001 2.09724 A20 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A21 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A22 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A23 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A24 2.09935 -0.00000 0.00000 -0.00001 -0.00001 2.09935 A25 2.08879 0.00000 0.00000 0.00000 0.00000 2.08880 A26 2.09574 -0.00000 0.00000 -0.00001 -0.00001 2.09573 A27 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 A28 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A29 2.04786 0.00000 0.00000 0.00001 0.00001 2.04787 A30 2.15493 -0.00000 0.00000 -0.00001 -0.00001 2.15492 A31 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A32 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A33 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A34 2.10671 0.00000 0.00000 -0.00000 -0.00000 2.10671 A35 2.08236 -0.00000 0.00000 0.00000 0.00000 2.08236 A36 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A37 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A38 2.12118 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A39 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A40 2.07984 0.00000 0.00000 0.00001 0.00001 2.07984 A41 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A42 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A43 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A45 2.10186 0.00000 0.00000 0.00001 0.00001 2.10187 A46 2.09088 -0.00000 0.00000 -0.00001 -0.00001 2.09087 D1 2.37359 0.00000 0.00000 0.00021 0.00021 2.37380 D2 0.06759 0.00000 0.00000 0.00017 0.00017 0.06776 D3 -0.73810 -0.00000 0.00000 0.00016 0.00016 -0.73794 D4 -3.04410 0.00000 0.00000 0.00012 0.00012 -3.04399 D5 -3.11728 -0.00000 0.00000 -0.00025 -0.00025 -3.11753 D6 0.00392 -0.00000 0.00000 -0.00029 -0.00029 0.00364 D7 2.07850 -0.00000 0.00000 -0.00028 -0.00028 2.07821 D8 -1.08348 -0.00000 0.00000 -0.00032 -0.00032 -1.08380 D9 -0.00612 -0.00000 0.00000 -0.00019 -0.00019 -0.00631 D10 3.11508 -0.00000 0.00000 -0.00023 -0.00023 3.11486 D11 0.97846 0.00000 0.00000 0.00018 0.00018 0.97863 D12 -2.12004 0.00000 0.00000 0.00020 0.00020 -2.11984 D13 -0.93267 0.00000 0.00000 0.00030 0.00030 -0.93237 D14 2.25202 0.00000 0.00000 0.00032 0.00032 2.25234 D15 -2.98019 0.00000 0.00000 0.00023 0.00023 -2.97996 D16 0.20450 0.00000 0.00000 0.00025 0.00025 0.20475 D17 -3.09222 -0.00000 0.00000 0.00000 0.00000 -3.09222 D18 0.08410 -0.00000 0.00000 -0.00002 -0.00002 0.08408 D19 0.00557 -0.00000 0.00000 -0.00002 -0.00002 0.00555 D20 -3.10129 -0.00000 0.00000 -0.00004 -0.00004 -3.10133 D21 3.09206 0.00000 0.00000 -0.00001 -0.00001 3.09205 D22 -0.04529 0.00000 0.00000 -0.00000 -0.00000 -0.04529 D23 -0.00755 0.00000 0.00000 0.00001 0.00001 -0.00754 D24 3.13829 0.00000 0.00000 0.00002 0.00002 3.13830 D25 0.00086 0.00000 0.00000 0.00001 0.00001 0.00087 D26 -3.13367 0.00000 0.00000 0.00001 0.00001 -3.13366 D27 3.10788 0.00000 0.00000 0.00003 0.00003 3.10791 D28 -0.02665 0.00000 0.00000 0.00003 0.00003 -0.02662 D29 -0.00535 -0.00000 0.00000 0.00001 0.00001 -0.00535 D30 -3.14029 0.00000 0.00000 0.00001 0.00001 -3.14028 D31 3.12914 -0.00000 0.00000 0.00000 0.00000 3.12915 D32 -0.00579 0.00000 0.00000 0.00001 0.00001 -0.00578 D33 0.00337 -0.00000 0.00000 -0.00001 -0.00001 0.00336 D34 -3.13429 -0.00000 0.00000 -0.00001 -0.00001 -3.13430 D35 3.13829 -0.00000 0.00000 -0.00002 -0.00002 3.13828 D36 0.00064 -0.00000 0.00000 -0.00001 -0.00001 0.00062 D37 0.00309 0.00000 0.00000 0.00001 0.00001 0.00310 D38 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D39 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D40 -0.00506 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D41 3.11598 0.00000 0.00000 0.00002 0.00002 3.11600 D42 -0.02061 -0.00000 0.00000 -0.00000 -0.00000 -0.02062 D43 -0.00614 0.00000 0.00000 0.00005 0.00005 -0.00608 D44 3.14046 0.00000 0.00000 0.00003 0.00003 3.14049 D45 -3.11801 0.00000 0.00000 0.00003 0.00003 -3.11798 D46 0.02766 -0.00000 0.00000 -0.00001 -0.00001 0.02765 D47 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D48 -3.13468 -0.00000 0.00000 -0.00004 -0.00004 -3.13472 D49 0.00503 -0.00000 0.00000 -0.00006 -0.00006 0.00497 D50 -3.13722 -0.00000 0.00000 -0.00004 -0.00004 -3.13726 D51 3.14153 -0.00000 0.00000 -0.00004 -0.00004 3.14150 D52 -0.00071 -0.00000 0.00000 -0.00002 -0.00002 -0.00073 D53 -0.00067 0.00000 0.00000 0.00002 0.00002 -0.00065 D54 3.14065 0.00000 0.00000 0.00003 0.00003 3.14069 D55 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D56 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00027 D57 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D58 3.14029 0.00000 0.00000 0.00003 0.00003 3.14032 D59 3.13924 0.00000 0.00000 0.00002 0.00002 3.13926 D60 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D61 0.00144 -0.00000 0.00000 -0.00004 -0.00004 0.00140 D62 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D63 -3.14148 -0.00000 0.00000 -0.00004 -0.00004 -3.14152 D64 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-4.639763D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4759 -DE/DX = 0.0 ! ! R2 R(1,14) 2.6517 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3945 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.498 -DE/DX = 0.0 ! ! R6 R(2,14) 2.0394 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4042 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0862 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0857 -DE/DX = 0.0 ! ! R14 R(6,7) 1.396 -DE/DX = 0.0 ! ! R15 R(6,11) 1.086 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0857 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4328 -DE/DX = 0.0 ! ! R20 R(16,21) 1.432 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3804 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0852 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4037 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0841 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4079 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0858 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3785 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0842 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,16) 127.8875 -DE/DX = 0.0 ! ! A2 A(2,1,27) 115.0224 -DE/DX = 0.0 ! ! A3 A(14,1,16) 123.5795 -DE/DX = 0.0 ! ! A4 A(14,1,27) 96.4842 -DE/DX = 0.0 ! ! A5 A(16,1,27) 117.0696 -DE/DX = 0.0 ! ! A6 A(1,2,3) 115.0464 -DE/DX = 0.0 ! ! A7 A(1,2,15) 114.4649 -DE/DX = 0.0 ! ! A8 A(3,2,14) 112.7353 -DE/DX = 0.0 ! ! A9 A(3,2,15) 112.1964 -DE/DX = 0.0 ! ! A10 A(14,2,15) 104.2323 -DE/DX = 0.0 ! ! A11 A(2,3,4) 122.2156 -DE/DX = 0.0 ! ! A12 A(2,3,8) 118.0302 -DE/DX = 0.0 ! ! A13 A(4,3,8) 119.7085 -DE/DX = 0.0 ! ! A14 A(3,4,5) 119.9803 -DE/DX = 0.0 ! ! A15 A(3,4,13) 120.2173 -DE/DX = 0.0 ! ! A16 A(5,4,13) 119.7726 -DE/DX = 0.0 ! ! A17 A(4,5,6) 120.1674 -DE/DX = 0.0 ! ! A18 A(4,5,12) 119.6685 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.1629 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.0287 -DE/DX = 0.0 ! ! A21 A(5,6,11) 119.9339 -DE/DX = 0.0 ! ! A22 A(7,6,11) 120.0363 -DE/DX = 0.0 ! ! A23 A(6,7,8) 120.0364 -DE/DX = 0.0 ! ! A24 A(6,7,10) 120.2841 -DE/DX = 0.0 ! ! A25 A(8,7,10) 119.6791 -DE/DX = 0.0 ! ! A26 A(3,8,7) 120.077 -DE/DX = 0.0 ! ! A27 A(3,8,9) 119.9555 -DE/DX = 0.0 ! ! A28 A(7,8,9) 119.9671 -DE/DX = 0.0 ! ! A29 A(1,16,17) 117.3338 -DE/DX = 0.0 ! ! A30 A(1,16,21) 123.4682 -DE/DX = 0.0 ! ! A31 A(17,16,21) 119.1879 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.3208 -DE/DX = 0.0 ! ! A33 A(16,17,26) 118.9731 -DE/DX = 0.0 ! ! A34 A(18,17,26) 120.7055 -DE/DX = 0.0 ! ! A35 A(17,18,19) 119.3106 -DE/DX = 0.0 ! ! A36 A(17,18,25) 120.507 -DE/DX = 0.0 ! ! A37 A(19,18,25) 120.1824 -DE/DX = 0.0 ! ! A38 A(18,19,20) 121.5344 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.2996 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.166 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.8719 -DE/DX = 0.0 ! ! A42 A(19,20,23) 119.8554 -DE/DX = 0.0 ! ! A43 A(21,20,23) 120.2727 -DE/DX = 0.0 ! ! A44 A(16,21,20) 119.7735 -DE/DX = 0.0 ! ! A45 A(16,21,22) 120.4277 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.7984 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 135.9965 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 3.8724 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -42.2901 -DE/DX = 0.0 ! ! D4 D(27,1,2,15) -174.4141 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -178.6071 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) 0.2248 -DE/DX = 0.0 ! ! D7 D(14,1,16,17) 119.089 -DE/DX = 0.0 ! ! D8 D(14,1,16,21) -62.0791 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) -0.3507 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) 178.4812 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 56.0614 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -121.4693 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -53.4379 -DE/DX = 0.0 ! ! D14 D(14,2,3,8) 129.0313 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) -170.7524 -DE/DX = 0.0 ! ! D16 D(15,2,3,8) 11.7168 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -177.1713 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 4.8186 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.3192 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) -177.6909 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 177.1621 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -2.5947 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.4326 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.8105 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0494 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -179.546 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) 178.0684 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) -1.527 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.3068 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9252 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) 179.2866 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) -0.3318 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.193 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.5815 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.811 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0365 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.1771 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) 179.9339 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) 179.9531 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.2901 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) 178.5323 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) -1.1811 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) -0.3516 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) 179.935 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) -178.6491 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) 1.5848 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) 0.1623 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) -179.6038 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.2881 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) -179.7493 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) 179.9965 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) -0.0409 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0385 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.9462 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) 179.9987 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) -0.0165 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1501 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) 179.9255 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) 179.8652 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) -0.0592 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) 0.0825 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) 179.8501 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) -179.9935 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) -0.2258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.341047D+01 0.866855D+01 0.289152D+02 x -0.109723D+01 -0.278888D+01 -0.930271D+01 y -0.210674D+01 -0.535479D+01 -0.178617D+02 z -0.244726D+01 -0.622030D+01 -0.207487D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.249903D+03 0.370318D+02 0.412035D+02 aniso 0.181739D+03 0.269309D+02 0.299647D+02 xx 0.264911D+03 0.392558D+02 0.436780D+02 yx 0.491724D+02 0.728660D+01 0.810744D+01 yy 0.209935D+03 0.311092D+02 0.346136D+02 zx 0.809044D+02 0.119888D+02 0.133393D+02 zy 0.286944D+02 0.425207D+01 0.473106D+01 zz 0.274863D+03 0.407305D+02 0.453188D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.12711154 -0.19285863 -0.22571486 6 -1.16512110 1.27369798 -2.35891450 6 0.75747715 2.65138772 -3.91414655 6 2.80227908 1.40911945 -5.06154872 6 4.59899614 2.79124082 -6.39540631 6 4.37490859 5.41824731 -6.59523697 6 2.33935055 6.65926954 -5.46585363 6 0.53056185 5.28235632 -4.13036206 1 -1.05154974 6.25052039 -3.25059867 1 2.15086309 8.69594322 -5.62683510 1 5.77973879 6.48937604 -7.63969178 1 6.16858590 1.81942247 -7.29063186 1 2.95536255 -0.63545932 -4.96412805 35 -2.73241913 -1.70979925 -4.22835090 1 -2.76564475 2.46217038 -1.87393627 6 -1.03941809 -0.32533782 2.24303982 6 0.34552938 -1.85043839 4.00013102 6 -0.42108553 -2.01852649 6.48780045 6 -2.57745732 -0.68928292 7.27473050 6 -3.97850642 0.81481601 5.58543809 6 -3.23375761 1.00845464 3.09669961 1 -4.31622724 2.16288140 1.79757462 1 -5.63747133 1.81785880 6.24808890 1 -3.18112586 -0.82306429 9.23120044 1 0.62695455 -3.16467194 7.82385550 1 2.00630449 -2.85999789 3.34564743 1 1.58400751 -1.24969906 -0.64840137 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.341047D+01 0.866855D+01 0.289152D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.341047D+01 0.866855D+01 0.289152D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.249903D+03 0.370318D+02 0.412035D+02 aniso 0.181739D+03 0.269309D+02 0.299647D+02 xx 0.207727D+03 0.307820D+02 0.342496D+02 yx 0.555587D+01 0.823295D+00 0.916040D+00 yy 0.210586D+03 0.312057D+02 0.347210D+02 zx -0.664430D+02 -0.984583D+01 -0.109550D+02 zy -0.397657D+02 -0.589266D+01 -0.655647D+01 zz 0.331396D+03 0.491078D+02 0.546398D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09- Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1)\\1,1\C,-0.0365919758,0.1609491742,0.0443066954\C,-0.0998078932,0. 3181683755,1.5104477907\C,1.205408899,0.1417576902,2.22403148\C,2.3415 426527,0.9029569919,1.9055191052\C,3.5467428713,0.6600656092,2.5579217 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DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 1 hours 14 minutes 30.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 14.3 seconds. File lengths (MBytes): RWF= 333 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 08:10:09 2020.