Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515397/Gau-5306.inp" -scrdir="/scratch/webmo-13362/515397/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5307. 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) cis-stilbene bromonium cation (H2O solvent, C1) ------------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 Br 1 B3 2 A2 3 D1 0 C 2 B4 1 A3 4 D2 0 C 5 B5 2 A4 1 D3 0 C 6 B6 5 A5 2 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 2 A8 1 D7 0 H 10 B10 5 A9 2 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 9 A11 10 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 5 A13 2 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 1.49959 B2 1.08935 B3 2.35574 B4 1.48788 B5 1.3997 B6 1.39576 B7 1.39412 B8 1.39642 B9 1.41148 B10 1.0835 B11 1.08757 B12 1.08589 B13 1.08681 B14 1.08291 B15 1.4247 B16 1.42005 B17 1.38237 B18 1.40966 B19 1.39636 B20 1.38711 B21 1.08924 B22 1.08444 B23 1.0864 B24 1.08382 B25 1.08276 B26 1.08481 A1 108.88978 A2 59.32139 A3 128.87487 A4 126.28889 A5 120.17008 A6 120.66713 A7 119.64344 A8 114.74846 A9 120.1045 A10 119.29592 A11 119.90722 A12 120.15896 A13 120.59676 A14 134.17364 A15 127.0419 A16 119.95077 A17 120.04824 A18 120.73622 A19 119.51359 A20 119.92513 A21 120.27524 A22 119.26572 A23 119.85797 A24 120.56157 A25 111.24209 D1 -98.4758 D2 121.84321 D3 -61.12486 D4 176.81239 D5 1.05979 D6 0.96517 D7 118.6985 D8 2.19768 D9 179.82328 D10 -179.31753 D11 -177.86969 D12 -7.51823 D13 165.42414 D14 21.94388 D15 -175.95968 D16 1.4602 D17 -2.44408 D18 -0.45418 D19 -178.40118 D20 -178.9896 D21 178.73998 D22 -178.28469 D23 8.08832 D24 -8.29793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 estimate D2E/DX2 ! ! R2 R(1,4) 2.3557 estimate D2E/DX2 ! ! R3 R(1,16) 1.4247 estimate D2E/DX2 ! ! R4 R(1,27) 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.0894 estimate D2E/DX2 ! ! R6 R(2,4) 2.0478 estimate D2E/DX2 ! ! R7 R(2,5) 1.4879 estimate D2E/DX2 ! ! R8 R(5,6) 1.3997 estimate D2E/DX2 ! ! R9 R(5,10) 1.4115 estimate D2E/DX2 ! ! R10 R(6,7) 1.3958 estimate D2E/DX2 ! ! R11 R(6,15) 1.0829 estimate D2E/DX2 ! ! R12 R(7,8) 1.3941 estimate D2E/DX2 ! ! R13 R(7,14) 1.0868 estimate D2E/DX2 ! ! R14 R(8,9) 1.3964 estimate D2E/DX2 ! ! R15 R(8,13) 1.0859 estimate D2E/DX2 ! ! R16 R(9,10) 1.3961 estimate D2E/DX2 ! ! R17 R(9,12) 1.0876 estimate D2E/DX2 ! ! R18 R(10,11) 1.0835 estimate D2E/DX2 ! ! R19 R(16,17) 1.4201 estimate D2E/DX2 ! ! R20 R(16,21) 1.42 estimate D2E/DX2 ! ! R21 R(17,18) 1.3824 estimate D2E/DX2 ! ! R22 R(17,26) 1.0828 estimate D2E/DX2 ! ! R23 R(18,19) 1.4097 estimate D2E/DX2 ! ! R24 R(18,25) 1.0838 estimate D2E/DX2 ! ! R25 R(19,20) 1.3964 estimate D2E/DX2 ! ! R26 R(19,24) 1.0864 estimate D2E/DX2 ! ! R27 R(20,21) 1.3871 estimate D2E/DX2 ! ! R28 R(20,23) 1.0844 estimate D2E/DX2 ! ! R29 R(21,22) 1.0892 estimate D2E/DX2 ! ! A1 A(2,1,16) 134.1736 estimate D2E/DX2 ! ! A2 A(2,1,27) 111.2421 estimate D2E/DX2 ! ! A3 A(4,1,16) 114.9034 estimate D2E/DX2 ! ! A4 A(4,1,27) 100.798 estimate D2E/DX2 ! ! A5 A(16,1,27) 114.3319 estimate D2E/DX2 ! ! A6 A(1,2,3) 108.8898 estimate D2E/DX2 ! ! A7 A(1,2,5) 128.8749 estimate D2E/DX2 ! ! A8 A(3,2,4) 100.6628 estimate D2E/DX2 ! ! A9 A(3,2,5) 111.0034 estimate D2E/DX2 ! ! A10 A(4,2,5) 119.8417 estimate D2E/DX2 ! ! A11 A(2,5,6) 126.2889 estimate D2E/DX2 ! ! A12 A(2,5,10) 114.7485 estimate D2E/DX2 ! ! A13 A(6,5,10) 118.9624 estimate D2E/DX2 ! ! A14 A(5,6,7) 120.1701 estimate D2E/DX2 ! ! A15 A(5,6,15) 120.5968 estimate D2E/DX2 ! ! A16 A(7,6,15) 119.0938 estimate D2E/DX2 ! ! A17 A(6,7,8) 120.6671 estimate D2E/DX2 ! ! A18 A(6,7,14) 119.1638 estimate D2E/DX2 ! ! A19 A(8,7,14) 120.159 estimate D2E/DX2 ! ! A20 A(7,8,9) 119.6434 estimate D2E/DX2 ! ! A21 A(7,8,13) 120.4281 estimate D2E/DX2 ! ! A22 A(9,8,13) 119.9072 estimate D2E/DX2 ! ! A23 A(8,9,10) 120.0682 estimate D2E/DX2 ! ! A24 A(8,9,12) 120.6307 estimate D2E/DX2 ! ! A25 A(10,9,12) 119.2959 estimate D2E/DX2 ! ! A26 A(5,10,9) 120.4129 estimate D2E/DX2 ! ! A27 A(5,10,11) 120.1045 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.4758 estimate D2E/DX2 ! ! A29 A(1,16,17) 127.0419 estimate D2E/DX2 ! ! A30 A(1,16,21) 113.9034 estimate D2E/DX2 ! ! A31 A(17,16,21) 119.0344 estimate D2E/DX2 ! ! A32 A(16,17,18) 119.9508 estimate D2E/DX2 ! ! A33 A(16,17,26) 120.5616 estimate D2E/DX2 ! ! A34 A(18,17,26) 119.3652 estimate D2E/DX2 ! ! A35 A(17,18,19) 120.0482 estimate D2E/DX2 ! ! A36 A(17,18,25) 119.858 estimate D2E/DX2 ! ! A37 A(19,18,25) 120.0933 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.7362 estimate D2E/DX2 ! ! A39 A(18,19,24) 119.2657 estimate D2E/DX2 ! ! A40 A(20,19,24) 119.9875 estimate D2E/DX2 ! ! A41 A(19,20,21) 119.5136 estimate D2E/DX2 ! ! A42 A(19,20,23) 120.2752 estimate D2E/DX2 ! ! A43 A(21,20,23) 120.1949 estimate D2E/DX2 ! ! A44 A(16,21,20) 120.5077 estimate D2E/DX2 ! ! A45 A(16,21,22) 119.5131 estimate D2E/DX2 ! ! A46 A(20,21,22) 119.9251 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 165.4241 estimate D2E/DX2 ! ! D2 D(16,1,2,5) 25.7431 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -8.2979 estimate D2E/DX2 ! ! D4 D(27,1,2,5) -147.9789 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 21.9439 estimate D2E/DX2 ! ! D6 D(2,1,16,21) -156.3888 estimate D2E/DX2 ! ! D7 D(4,1,16,17) -48.5901 estimate D2E/DX2 ! ! D8 D(4,1,16,21) 133.0772 estimate D2E/DX2 ! ! D9 D(27,1,16,17) -164.4785 estimate D2E/DX2 ! ! D10 D(27,1,16,21) 17.1888 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -61.1249 estimate D2E/DX2 ! ! D12 D(1,2,5,10) 118.6985 estimate D2E/DX2 ! ! D13 D(3,2,5,6) 159.8528 estimate D2E/DX2 ! ! D14 D(3,2,5,10) -20.3238 estimate D2E/DX2 ! ! D15 D(4,2,5,6) 43.1895 estimate D2E/DX2 ! ! D16 D(4,2,5,10) -136.9871 estimate D2E/DX2 ! ! D17 D(2,5,6,7) 176.8124 estimate D2E/DX2 ! ! D18 D(2,5,6,15) -7.5182 estimate D2E/DX2 ! ! D19 D(10,5,6,7) -3.0043 estimate D2E/DX2 ! ! D20 D(10,5,6,15) 172.6651 estimate D2E/DX2 ! ! D21 D(2,5,10,9) -176.8532 estimate D2E/DX2 ! ! D22 D(2,5,10,11) 2.1977 estimate D2E/DX2 ! ! D23 D(6,5,10,9) 2.9841 estimate D2E/DX2 ! ! D24 D(6,5,10,11) -177.965 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 1.0598 estimate D2E/DX2 ! ! D26 D(5,6,7,14) 179.9061 estimate D2E/DX2 ! ! D27 D(15,6,7,8) -174.6744 estimate D2E/DX2 ! ! D28 D(15,6,7,14) 4.1719 estimate D2E/DX2 ! ! D29 D(6,7,8,9) 0.9652 estimate D2E/DX2 ! ! D30 D(6,7,8,13) 179.2868 estimate D2E/DX2 ! ! D31 D(14,7,8,9) -177.8697 estimate D2E/DX2 ! ! D32 D(14,7,8,13) 0.452 estimate D2E/DX2 ! ! D33 D(7,8,9,10) -0.987 estimate D2E/DX2 ! ! D34 D(7,8,9,12) 178.1796 estimate D2E/DX2 ! ! D35 D(13,8,9,10) -179.3175 estimate D2E/DX2 ! ! D36 D(13,8,9,12) -0.1509 estimate D2E/DX2 ! ! D37 D(8,9,10,5) -0.999 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 179.9442 estimate D2E/DX2 ! ! D39 D(12,9,10,5) 179.8233 estimate D2E/DX2 ! ! D40 D(12,9,10,11) 0.7665 estimate D2E/DX2 ! ! D41 D(1,16,17,18) -175.9597 estimate D2E/DX2 ! ! D42 D(1,16,17,26) 8.0883 estimate D2E/DX2 ! ! D43 D(21,16,17,18) 2.2969 estimate D2E/DX2 ! ! D44 D(21,16,17,26) -173.6551 estimate D2E/DX2 ! ! D45 D(1,16,21,20) 173.2621 estimate D2E/DX2 ! ! D46 D(1,16,21,22) -4.0612 estimate D2E/DX2 ! ! D47 D(17,16,21,20) -5.2158 estimate D2E/DX2 ! ! D48 D(17,16,21,22) 177.4609 estimate D2E/DX2 ! ! D49 D(16,17,18,19) 1.4602 estimate D2E/DX2 ! ! D50 D(16,17,18,25) -178.2847 estimate D2E/DX2 ! ! D51 D(26,17,18,19) 177.4607 estimate D2E/DX2 ! ! D52 D(26,17,18,25) -2.2842 estimate D2E/DX2 ! ! D53 D(17,18,19,20) -2.4441 estimate D2E/DX2 ! ! D54 D(17,18,19,24) 178.74 estimate D2E/DX2 ! ! D55 D(25,18,19,20) 177.3002 estimate D2E/DX2 ! ! D56 D(25,18,19,24) -1.5157 estimate D2E/DX2 ! ! D57 D(18,19,20,21) -0.4542 estimate D2E/DX2 ! ! D58 D(18,19,20,23) -178.9896 estimate D2E/DX2 ! ! D59 D(24,19,20,21) 178.3532 estimate D2E/DX2 ! ! D60 D(24,19,20,23) -0.1822 estimate D2E/DX2 ! ! D61 D(19,20,21,16) 4.2865 estimate D2E/DX2 ! ! D62 D(19,20,21,22) -178.4012 estimate D2E/DX2 ! ! D63 D(23,20,21,16) -177.1769 estimate D2E/DX2 ! ! D64 D(23,20,21,22) 0.1354 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 1.499591 3 1 0 1.030684 0.000000 1.852268 4 35 0 -0.298621 2.003908 1.201950 5 6 0 -0.883184 -0.749498 2.433419 6 6 0 -2.274886 -0.634785 2.529202 7 6 0 -2.987130 -1.451313 3.409048 8 6 0 -2.324412 -2.373495 4.217727 9 6 0 -0.932264 -2.466862 4.161067 10 6 0 -0.211854 -1.654467 3.283486 11 1 0 0.868121 -1.734230 3.248050 12 1 0 -0.396670 -3.159763 4.805912 13 1 0 -2.881290 -2.998741 4.909189 14 1 0 -4.067162 -1.347369 3.471373 15 1 0 -2.804071 0.131805 1.976936 16 6 0 -0.988953 -0.257158 -0.992783 17 6 0 -2.398398 -0.185991 -0.834815 18 6 0 -3.229037 -0.548064 -1.878789 19 6 0 -2.678520 -1.016891 -3.088863 20 6 0 -1.294963 -1.074161 -3.268603 21 6 0 -0.455256 -0.655654 -2.246924 22 1 0 0.624467 -0.672905 -2.389528 23 1 0 -0.879628 -1.420694 -4.208509 24 1 0 -3.343533 -1.317459 -3.893654 25 1 0 -4.303930 -0.466743 -1.766237 26 1 0 -2.831083 0.211608 0.074619 27 1 0 1.000525 0.145924 -0.393039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499591 0.000000 3 H 2.119718 1.089353 0.000000 4 Br 2.355739 2.047782 2.491107 0.000000 5 C 2.695048 1.487882 2.135971 3.072373 0.000000 6 C 3.460480 2.576462 3.433364 3.553861 1.399703 7 C 4.759292 3.830833 4.546724 4.902848 2.423012 8 C 5.368947 4.292392 4.741892 5.688620 2.810385 9 C 4.926358 3.746729 3.907573 5.398672 2.436497 10 C 3.682855 2.442217 2.515859 4.209992 1.411477 11 H 3.782990 2.611186 2.232081 4.418313 2.168038 12 H 5.765261 4.590556 4.554718 6.297750 3.416840 13 H 6.433849 5.377698 5.800065 6.740942 3.896276 14 H 5.514313 4.716475 5.515881 5.530212 3.401840 15 H 3.433433 2.847463 3.839044 3.222213 2.162147 16 C 1.424703 2.693713 3.498482 3.225807 3.463011 17 C 2.546335 3.352067 4.360459 3.654194 3.646198 18 C 3.775831 4.705369 5.689145 4.958916 4.913118 19 C 4.213029 5.409478 6.261552 5.761964 5.812945 20 C 3.676210 5.056326 5.725887 5.518428 5.726083 21 C 2.384493 3.830603 4.409226 4.358043 4.700802 22 H 2.559806 3.995999 4.314006 4.573416 5.053681 23 H 4.528097 5.947649 6.511580 6.429505 6.675756 24 H 5.298627 6.480895 7.340646 6.802069 6.812323 25 H 4.675602 5.422849 6.462935 5.563879 5.423888 26 H 2.839961 3.176532 4.256531 3.300997 3.206552 27 H 1.084815 2.145785 2.250245 2.771980 3.512691 6 7 8 9 10 6 C 0.000000 7 C 1.395757 0.000000 8 C 2.424186 1.394122 0.000000 9 C 2.796805 2.412332 1.396425 0.000000 10 C 2.421734 2.785533 2.419237 1.396111 0.000000 11 H 3.406466 3.868969 3.397234 2.147496 1.083496 12 H 3.884149 3.403015 2.163416 1.087565 2.148919 13 H 3.408863 2.157814 1.085894 2.154364 3.402333 14 H 2.146559 1.086811 2.155727 3.399489 3.872081 15 H 1.082911 2.142596 3.395253 3.876488 3.408435 16 C 3.768369 4.979441 5.780289 5.607867 4.565395 17 C 3.396069 4.467439 5.506253 5.684255 4.888537 18 C 4.510910 5.369878 6.427911 6.740683 6.080838 19 C 5.645493 6.519725 7.439894 7.596928 6.862782 20 C 5.896427 6.899036 7.667671 7.567772 6.666315 21 C 5.111054 6.247678 6.945246 6.676104 5.625150 22 H 5.709782 6.875539 7.432611 6.967926 5.817730 23 H 6.925399 7.903776 8.602132 8.434870 7.525327 24 H 6.546841 7.312619 8.243077 8.486099 7.837877 25 H 4.753531 5.430186 6.584984 7.106443 6.607229 26 H 2.655319 3.729353 4.909666 5.242020 4.543063 27 H 4.458398 5.736586 6.217864 5.594837 4.269438 11 12 13 14 15 11 H 0.000000 12 H 2.461458 0.000000 13 H 4.291440 2.491973 0.000000 14 H 4.955457 4.305610 2.490108 0.000000 15 H 4.310778 4.963174 4.290034 2.452895 0.000000 16 C 4.859540 6.511588 6.777203 5.531059 3.502167 17 C 5.453161 6.683414 6.413916 4.762019 2.858585 18 C 6.669195 7.715471 7.225191 5.474082 3.938202 19 C 7.297239 8.492715 8.242432 6.713735 5.195921 20 C 6.897927 8.387757 8.549662 7.292943 5.589942 21 C 5.754076 7.484417 7.911110 6.798769 4.896736 22 H 5.741782 7.681246 8.424436 7.537669 5.609674 23 H 7.665063 9.193334 9.467275 8.315428 6.661341 24 H 8.301545 9.368059 8.973874 7.400551 6.070850 25 H 7.314349 8.106305 7.279851 5.316401 4.076663 26 H 5.247958 6.299019 5.803614 3.936526 1.904182 27 H 4.100004 6.317341 7.284986 6.545613 4.482402 16 17 18 19 20 16 C 0.000000 17 C 1.420054 0.000000 18 C 2.426439 1.382367 0.000000 19 C 2.797389 2.418594 1.409662 0.000000 20 C 2.437313 2.815980 2.439058 1.396358 0.000000 21 C 1.420036 2.447537 2.800171 2.404633 1.387114 22 H 2.174136 3.433938 3.889207 3.393689 2.148952 23 H 3.421500 3.900380 3.421812 2.157006 1.084440 24 H 3.883727 3.395585 2.159806 1.086403 2.155579 25 H 3.410458 2.139491 1.083825 2.166555 3.417593 26 H 2.180030 1.082761 2.133370 3.397073 3.897435 27 H 2.116647 3.443546 4.536327 4.706908 3.876435 21 22 23 24 25 21 C 0.000000 22 H 1.089236 0.000000 23 H 2.147834 2.475921 0.000000 24 H 3.389963 4.292187 2.486085 0.000000 25 H 3.883174 4.971931 4.312836 2.484347 0.000000 26 H 3.433113 4.335345 4.981744 4.283438 2.453200 27 H 2.489722 2.190404 4.532889 5.767724 5.513463 26 27 26 H 0.000000 27 H 3.860601 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 0.762004 0.689045 0.983258 2 6 0 -0.717389 0.846983 0.795576 3 1 0 -1.113541 1.452510 1.609880 4 35 0 -0.095693 2.309240 -0.496210 5 6 0 -1.714790 -0.161936 0.347170 6 6 0 -1.726186 -0.824392 -0.885790 7 6 0 -2.688836 -1.800198 -1.148931 8 6 0 -3.662174 -2.112692 -0.201018 9 6 0 -3.686050 -1.428206 1.015909 10 6 0 -2.726663 -0.451078 1.287796 11 1 0 -2.754739 0.074750 2.234728 12 1 0 -4.455875 -1.638322 1.754840 13 1 0 -4.416267 -2.864370 -0.414300 14 1 0 -2.683495 -2.303215 -2.112313 15 1 0 -1.036443 -0.540010 -1.670696 16 6 0 1.747382 -0.173691 0.422460 17 6 0 1.668644 -0.875417 -0.809584 18 6 0 2.680672 -1.743059 -1.175557 19 6 0 3.775206 -1.954883 -0.312844 20 6 0 3.878812 -1.258226 0.892872 21 6 0 2.897200 -0.341229 1.238765 22 1 0 2.984659 0.224902 2.165199 23 1 0 4.732309 -1.414940 1.543252 24 1 0 4.553162 -2.655101 -0.603962 25 1 0 2.632677 -2.256673 -2.128748 26 1 0 0.854025 -0.689221 -1.498131 27 1 0 1.125806 1.320157 1.787105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5640114 0.3368918 0.2502466 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 1213.0601031941 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= 4.52D-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= 14335788. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 1403 174. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 165. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1121 539. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -3112.20308841 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 -- -482.96437 -61.92605 -56.44643 -56.44304 -56.44206 Alpha occ. eigenvalues -- -10.31805 -10.30910 -10.25280 -10.24190 -10.23802 Alpha occ. eigenvalues -- -10.23746 -10.23632 -10.22558 -10.22377 -10.21812 Alpha occ. eigenvalues -- -10.21777 -10.21141 -10.20992 -10.20936 -8.63667 Alpha occ. eigenvalues -- -6.59037 -6.57908 -6.57576 -2.70607 -2.70366 Alpha occ. eigenvalues -- -2.70100 -2.69201 -2.69184 -0.92119 -0.89191 Alpha occ. eigenvalues -- -0.86885 -0.81151 -0.78651 -0.78570 -0.76709 Alpha occ. eigenvalues -- -0.74014 -0.68684 -0.64587 -0.63440 -0.62729 Alpha occ. eigenvalues -- -0.59257 -0.55932 -0.53463 -0.52602 -0.50599 Alpha occ. eigenvalues -- -0.48690 -0.47405 -0.46711 -0.45702 -0.45545 Alpha occ. eigenvalues -- -0.44624 -0.43977 -0.43133 -0.40442 -0.38958 Alpha occ. eigenvalues -- -0.38271 -0.37664 -0.37370 -0.36481 -0.35077 Alpha occ. eigenvalues -- -0.32870 -0.29286 -0.28968 -0.27325 -0.27145 Alpha virt. eigenvalues -- -0.14708 -0.08073 -0.03647 -0.02157 -0.01669 Alpha virt. eigenvalues -- -0.00523 0.05047 0.07773 0.09040 0.11423 Alpha virt. eigenvalues -- 0.12136 0.12254 0.13018 0.14570 0.15594 Alpha virt. eigenvalues -- 0.16325 0.16413 0.17909 0.19123 0.19275 Alpha virt. eigenvalues -- 0.20364 0.23939 0.24780 0.25799 0.27658 Alpha virt. eigenvalues -- 0.28294 0.29147 0.29829 0.30513 0.31105 Alpha virt. eigenvalues -- 0.33373 0.37396 0.38546 0.40047 0.40975 Alpha virt. eigenvalues -- 0.42297 0.43413 0.44133 0.45569 0.46052 Alpha virt. eigenvalues -- 0.47661 0.48911 0.50143 0.50920 0.51105 Alpha virt. eigenvalues -- 0.51987 0.52388 0.53264 0.53573 0.54374 Alpha virt. eigenvalues -- 0.55133 0.56134 0.56607 0.57093 0.58059 Alpha virt. eigenvalues -- 0.58337 0.58774 0.59480 0.59727 0.60044 Alpha virt. eigenvalues -- 0.60238 0.62060 0.62931 0.64632 0.66308 Alpha virt. eigenvalues -- 0.67794 0.70401 0.70828 0.74450 0.77266 Alpha virt. eigenvalues -- 0.79717 0.80092 0.80314 0.80804 0.81878 Alpha virt. eigenvalues -- 0.82764 0.83267 0.83721 0.83885 0.84449 Alpha virt. eigenvalues -- 0.87108 0.87869 0.88595 0.90310 0.91173 Alpha virt. eigenvalues -- 0.91734 0.93350 0.94661 0.95048 0.95332 Alpha virt. eigenvalues -- 0.97307 0.99831 1.03461 1.05795 1.06849 Alpha virt. eigenvalues -- 1.08747 1.10813 1.11103 1.13146 1.16895 Alpha virt. eigenvalues -- 1.17592 1.18247 1.22161 1.23346 1.26819 Alpha virt. eigenvalues -- 1.32362 1.34026 1.37535 1.38217 1.39299 Alpha virt. eigenvalues -- 1.40984 1.41755 1.43501 1.44350 1.45643 Alpha virt. eigenvalues -- 1.45834 1.46714 1.47142 1.48590 1.49868 Alpha virt. eigenvalues -- 1.52321 1.54264 1.58003 1.62672 1.69183 Alpha virt. eigenvalues -- 1.74197 1.76162 1.78252 1.79704 1.81539 Alpha virt. eigenvalues -- 1.82827 1.85678 1.87023 1.88272 1.89626 Alpha virt. eigenvalues -- 1.90261 1.93508 1.93745 1.96239 1.99494 Alpha virt. eigenvalues -- 2.00132 2.01523 2.02990 2.07597 2.09377 Alpha virt. eigenvalues -- 2.10946 2.11567 2.12197 2.13472 2.15102 Alpha virt. eigenvalues -- 2.18865 2.19706 2.21911 2.24524 2.25969 Alpha virt. eigenvalues -- 2.27752 2.28404 2.28761 2.33097 2.36772 Alpha virt. eigenvalues -- 2.38249 2.46955 2.51504 2.54886 2.55997 Alpha virt. eigenvalues -- 2.56715 2.61105 2.61436 2.63836 2.67791 Alpha virt. eigenvalues -- 2.69846 2.70557 2.70769 2.72370 2.73240 Alpha virt. eigenvalues -- 2.74526 2.81117 2.83246 2.93527 3.02545 Alpha virt. eigenvalues -- 3.13438 3.36001 3.38620 4.03173 4.05588 Alpha virt. eigenvalues -- 4.07244 4.08235 4.09431 4.10780 4.16539 Alpha virt. eigenvalues -- 4.28559 4.29252 4.31505 4.36729 4.46025 Alpha virt. eigenvalues -- 4.66004 4.69688 8.60617 73.70356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274322 0.241726 -0.036292 0.012352 -0.028902 -0.004612 2 C 0.241726 5.348907 0.364504 0.161038 0.317053 -0.060003 3 H -0.036292 0.364504 0.460396 -0.029226 -0.032271 0.004045 4 Br 0.012352 0.161038 -0.029226 34.853722 -0.034994 -0.000180 5 C -0.028902 0.317053 -0.032271 -0.034994 4.691405 0.530857 6 C -0.004612 -0.060003 0.004045 -0.000180 0.530857 4.990689 7 C -0.000009 0.006572 -0.000110 0.000188 -0.015612 0.521738 8 C 0.000021 0.000391 0.000002 0.000005 -0.031968 -0.037885 9 C -0.000167 0.006186 0.000334 -0.000051 -0.023044 -0.044539 10 C 0.001676 -0.040383 -0.004160 0.000747 0.521131 -0.043027 11 H 0.000315 -0.008606 0.006665 0.000026 -0.046129 0.005006 12 H 0.000001 -0.000185 -0.000014 0.000001 0.003683 0.000727 13 H -0.000000 0.000005 -0.000000 -0.000000 0.000533 0.004795 14 H 0.000000 -0.000172 0.000002 -0.000001 0.003187 -0.036339 15 H 0.001145 -0.009111 -0.000006 0.003365 -0.045578 0.355721 16 C 0.408215 -0.023508 0.003043 -0.027353 -0.001878 0.000593 17 C -0.061645 -0.005027 -0.000003 -0.001197 0.000127 -0.003451 18 C 0.007468 -0.000049 0.000002 0.000121 0.000002 0.000157 19 C 0.000334 0.000015 0.000000 0.000015 -0.000001 -0.000001 20 C 0.006125 -0.000220 0.000000 0.000014 0.000003 -0.000002 21 C -0.028837 0.005032 -0.000091 -0.001076 -0.000108 0.000007 22 H -0.006350 0.000350 -0.000005 -0.000052 -0.000000 0.000001 23 H -0.000175 0.000002 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000179 0.000001 -0.000000 -0.000001 0.000000 0.000004 26 H -0.010318 0.002581 0.000015 0.001616 -0.002033 0.005619 27 H 0.356980 -0.040663 -0.005831 0.000004 0.002406 -0.000042 7 8 9 10 11 12 1 C -0.000009 0.000021 -0.000167 0.001676 0.000315 0.000001 2 C 0.006572 0.000391 0.006186 -0.040383 -0.008606 -0.000185 3 H -0.000110 0.000002 0.000334 -0.004160 0.006665 -0.000014 4 Br 0.000188 0.000005 -0.000051 0.000747 0.000026 0.000001 5 C -0.015612 -0.031968 -0.023044 0.521131 -0.046129 0.003683 6 C 0.521738 -0.037885 -0.044539 -0.043027 0.005006 0.000727 7 C 4.863435 0.543082 -0.026079 -0.044876 0.000254 0.004230 8 C 0.543082 4.848907 0.541779 -0.037253 0.004406 -0.039075 9 C -0.026079 0.541779 4.862410 0.528451 -0.035010 0.363713 10 C -0.044876 -0.037253 0.528451 4.960803 0.360992 -0.037650 11 H 0.000254 0.004406 -0.035010 0.360992 0.538839 -0.004963 12 H 0.004230 -0.039075 0.363713 -0.037650 -0.004963 0.544587 13 H -0.040157 0.364490 -0.040744 0.004712 -0.000151 -0.004880 14 H 0.363155 -0.038695 0.004256 0.000787 0.000014 -0.000157 15 H -0.033501 0.004111 0.000367 0.004477 -0.000142 0.000015 16 C -0.000039 0.000001 0.000006 -0.000139 0.000018 -0.000000 17 C 0.000128 -0.000013 0.000001 -0.000031 -0.000000 0.000000 18 C -0.000016 -0.000000 0.000000 0.000001 -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 0.000001 -0.000000 0.000000 -0.000007 0.000000 0.000000 22 H -0.000000 0.000000 0.000000 -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 0.000561 -0.000006 0.000003 -0.000076 -0.000001 0.000000 27 H 0.000002 -0.000000 0.000001 -0.000008 -0.000029 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.001145 0.408215 -0.061645 0.007468 2 C 0.000005 -0.000172 -0.009111 -0.023508 -0.005027 -0.000049 3 H -0.000000 0.000002 -0.000006 0.003043 -0.000003 0.000002 4 Br -0.000000 -0.000001 0.003365 -0.027353 -0.001197 0.000121 5 C 0.000533 0.003187 -0.045578 -0.001878 0.000127 0.000002 6 C 0.004795 -0.036339 0.355721 0.000593 -0.003451 0.000157 7 C -0.040157 0.363155 -0.033501 -0.000039 0.000128 -0.000016 8 C 0.364490 -0.038695 0.004111 0.000001 -0.000013 -0.000000 9 C -0.040744 0.004256 0.000367 0.000006 0.000001 0.000000 10 C 0.004712 0.000787 0.004477 -0.000139 -0.000031 0.000001 11 H -0.000151 0.000014 -0.000142 0.000018 -0.000000 -0.000000 12 H -0.004880 -0.000157 0.000015 -0.000000 0.000000 0.000000 13 H 0.546578 -0.004903 -0.000153 0.000000 0.000000 -0.000000 14 H -0.004903 0.543647 -0.004715 0.000000 0.000016 0.000000 15 H -0.000153 -0.004715 0.539259 -0.000507 -0.004073 0.000328 16 C 0.000000 0.000000 -0.000507 4.652366 0.501778 -0.010724 17 C 0.000000 0.000016 -0.004073 0.501778 4.954495 0.534125 18 C -0.000000 0.000000 0.000328 -0.010724 0.534125 4.862536 19 C 0.000000 0.000000 -0.000004 -0.032024 -0.035593 0.515992 20 C -0.000000 -0.000000 -0.000000 -0.022975 -0.038606 -0.027457 21 C 0.000000 0.000000 -0.000018 0.472288 -0.046804 -0.043230 22 H -0.000000 -0.000000 0.000000 -0.047476 0.004139 0.000210 23 H -0.000000 0.000000 0.000000 0.003408 0.000565 0.003930 24 H -0.000000 -0.000000 0.000000 0.000493 0.004613 -0.038070 25 H -0.000000 -0.000000 -0.000001 0.003091 -0.033818 0.366171 26 H -0.000000 0.000007 0.006209 -0.044101 0.353824 -0.035596 27 H 0.000000 -0.000000 -0.000011 -0.029681 0.004085 -0.000126 19 20 21 22 23 24 1 C 0.000334 0.006125 -0.028837 -0.006350 -0.000175 0.000001 2 C 0.000015 -0.000220 0.005032 0.000350 0.000002 -0.000000 3 H 0.000000 0.000000 -0.000091 -0.000005 -0.000000 0.000000 4 Br 0.000015 0.000014 -0.001076 -0.000052 0.000000 0.000000 5 C -0.000001 0.000003 -0.000108 -0.000000 -0.000000 0.000000 6 C -0.000001 -0.000002 0.000007 0.000001 -0.000000 0.000000 7 C 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 8 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000007 -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 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000004 -0.000000 -0.000018 0.000000 0.000000 0.000000 16 C -0.032024 -0.022975 0.472288 -0.047476 0.003408 0.000493 17 C -0.035593 -0.038606 -0.046804 0.004139 0.000565 0.004613 18 C 0.515992 -0.027457 -0.043230 0.000210 0.003930 -0.038070 19 C 4.852156 0.530855 -0.031568 0.004202 -0.037539 0.364430 20 C 0.530855 4.864442 0.517779 -0.032938 0.366744 -0.038142 21 C -0.031568 0.517779 4.977392 0.364002 -0.034931 0.004530 22 H 0.004202 -0.032938 0.364002 0.509190 -0.004525 -0.000138 23 H -0.037539 0.366744 -0.034931 -0.004525 0.517327 -0.004623 24 H 0.364430 -0.038142 0.004530 -0.000138 -0.004623 0.516868 25 H -0.037286 0.003908 0.000632 0.000013 -0.000132 -0.004430 26 H 0.004634 0.000148 0.004797 -0.000113 0.000013 -0.000147 27 H -0.000000 0.000477 -0.006047 0.006229 -0.000015 -0.000000 25 26 27 1 C -0.000179 -0.010318 0.356980 2 C 0.000001 0.002581 -0.040663 3 H -0.000000 0.000015 -0.005831 4 Br -0.000001 0.001616 0.000004 5 C 0.000000 -0.002033 0.002406 6 C 0.000004 0.005619 -0.000042 7 C -0.000000 0.000561 0.000002 8 C 0.000000 -0.000006 -0.000000 9 C 0.000000 0.000003 0.000001 10 C 0.000000 -0.000076 -0.000008 11 H -0.000000 -0.000001 -0.000029 12 H -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 14 H -0.000000 0.000007 -0.000000 15 H -0.000001 0.006209 -0.000011 16 C 0.003091 -0.044101 -0.029681 17 C -0.033818 0.353824 0.004085 18 C 0.366171 -0.035596 -0.000126 19 C -0.037286 0.004634 -0.000000 20 C 0.003908 0.000148 0.000477 21 C 0.000632 0.004797 -0.006047 22 H 0.000013 -0.000113 0.006229 23 H -0.000132 0.000013 -0.000015 24 H -0.004430 -0.000147 -0.000000 25 H 0.516531 -0.004770 0.000002 26 H -0.004770 0.537000 -0.000031 27 H 0.000002 -0.000031 0.444070 Mulliken charges: 1 1 C -0.133193 2 C -0.266434 3 H 0.269000 4 Br 0.060913 5 C 0.192132 6 C -0.189877 7 C -0.142947 8 C -0.122299 9 C -0.137872 10 C -0.176168 11 H 0.178495 12 H 0.169967 13 H 0.169876 14 H 0.169912 15 H 0.182826 16 C 0.195103 17 C -0.127635 18 C -0.135773 19 C -0.098616 20 C -0.130154 21 C -0.153742 22 H 0.203261 23 H 0.189950 24 H 0.194615 25 H 0.190266 26 H 0.180166 27 H 0.268229 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135035 2 C 0.002565 4 Br 0.060913 5 C 0.192132 6 C -0.007051 7 C 0.026966 8 C 0.047577 9 C 0.032096 10 C 0.002327 16 C 0.195103 17 C 0.052531 18 C 0.054492 19 C 0.095998 20 C 0.059796 21 C 0.049519 Electronic spatial extent (au): = 4359.1888 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3422 Y= -1.1721 Z= 2.4522 Tot= 4.3078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3430 YY= -83.4641 ZZ= -80.1130 XY= -3.4136 XZ= 0.5272 YZ= 8.0784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9637 YY= -9.1574 ZZ= -5.8063 XY= -3.4136 XZ= 0.5272 YZ= 8.0784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.3151 YYY= 71.3681 ZZZ= -6.8340 XYY= 6.0203 XXY= -54.9764 XXZ= 25.3778 XZZ= 4.3381 YZZ= 23.2234 YYZ= -20.1543 XYZ= 3.7714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2934.5757 YYYY= -1368.5643 ZZZZ= -537.6340 XXXY= -74.0318 XXXZ= 10.9417 YYYX= -17.8029 YYYZ= -13.5596 ZZZX= 3.4274 ZZZY= 1.8808 XXYY= -641.0967 XXZZ= -584.7508 YYZZ= -298.2256 XXYZ= 13.4254 YYXZ= -7.6844 ZZXY= -3.9677 N-N= 1.213060103194D+03 E-N=-9.789681658932D+03 KE= 3.091059331573D+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 -0.003071943 -0.000360922 0.009544257 2 6 0.003305408 -0.003554874 -0.009850950 3 1 -0.001594773 -0.002291431 -0.000951494 4 35 -0.003513251 0.008018545 0.003742286 5 6 0.003336708 -0.000234874 0.000855781 6 6 -0.001814422 0.000079209 0.002174324 7 6 -0.002625492 0.003617411 -0.002132825 8 6 0.002902843 -0.001111466 0.001195147 9 6 0.002302856 0.000446107 -0.001064638 10 6 -0.004719713 -0.000107573 -0.000715446 11 1 0.001769741 0.000135977 -0.000406779 12 1 -0.001074184 0.000561860 -0.000823252 13 1 -0.000515799 0.000078444 -0.000466909 14 1 0.000780316 0.000021620 0.000102734 15 1 -0.000135815 -0.000165700 0.000088011 16 6 0.001974518 -0.001112307 0.001935448 17 6 -0.000673113 0.000235179 0.001782694 18 6 0.002958314 -0.001592889 -0.002538440 19 6 -0.003046757 0.000834831 0.002746597 20 6 -0.000514680 0.000392035 -0.001025823 21 6 0.002855971 -0.001091759 -0.002072342 22 1 -0.002608749 -0.000120442 0.000238407 23 1 0.000288101 0.000268600 -0.000117066 24 1 0.000643066 0.000191775 0.000049234 25 1 -0.000535685 -0.000176167 -0.000088269 26 1 0.001369400 -0.001438361 -0.001752236 27 1 0.001957135 -0.001522827 -0.000448451 ------------------------------------------------------------------- Cartesian Forces: Max 0.009850950 RMS 0.002475466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011791581 RMS 0.001728483 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 --- 0.00926 0.01584 0.01762 0.01806 0.01884 Eigenvalues --- 0.02011 0.02015 0.02050 0.02050 0.02062 Eigenvalues --- 0.02118 0.02122 0.02136 0.02138 0.02142 Eigenvalues --- 0.02151 0.02152 0.02158 0.02195 0.02204 Eigenvalues --- 0.02624 0.02926 0.03764 0.07237 0.11252 Eigenvalues --- 0.12496 0.15016 0.15956 0.15961 0.15972 Eigenvalues --- 0.15983 0.15993 0.15995 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.20581 0.21979 Eigenvalues --- 0.21995 0.22000 0.22001 0.22130 0.23434 Eigenvalues --- 0.23467 0.24989 0.25000 0.31903 0.33683 Eigenvalues --- 0.34888 0.34901 0.35096 0.35184 0.35232 Eigenvalues --- 0.35291 0.35419 0.35463 0.35536 0.35575 Eigenvalues --- 0.35645 0.35663 0.39694 0.40984 0.41124 Eigenvalues --- 0.41760 0.41896 0.43397 0.44768 0.44949 Eigenvalues --- 0.45936 0.46300 0.46427 0.46497 0.48312 RFO step: Lambda=-4.05406206D-03 EMin= 9.26239336D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13916957 RMS(Int)= 0.00495956 Iteration 2 RMS(Cart)= 0.00904209 RMS(Int)= 0.00010843 Iteration 3 RMS(Cart)= 0.00003630 RMS(Int)= 0.00010714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83382 -0.01179 0.00000 -0.03651 -0.03659 2.79723 R2 4.45170 0.00688 0.00000 0.08272 0.08254 4.53424 R3 2.69230 -0.00065 0.00000 -0.00155 -0.00155 2.69075 R4 2.05000 0.00176 0.00000 0.00492 0.00492 2.05492 R5 2.05858 -0.00182 0.00000 -0.00515 -0.00515 2.05343 R6 3.86975 0.00250 0.00000 0.03021 0.03047 3.90022 R7 2.81169 -0.00254 0.00000 -0.00744 -0.00744 2.80425 R8 2.64506 0.00168 0.00000 0.00362 0.00362 2.64868 R9 2.66730 -0.00329 0.00000 -0.00775 -0.00775 2.65956 R10 2.63760 -0.00263 0.00000 -0.00536 -0.00536 2.63224 R11 2.04640 -0.00009 0.00000 -0.00026 -0.00026 2.04614 R12 2.63451 0.00223 0.00000 0.00503 0.00503 2.63954 R13 2.05378 -0.00077 0.00000 -0.00215 -0.00215 2.05162 R14 2.63886 -0.00000 0.00000 0.00003 0.00002 2.63888 R15 2.05204 -0.00008 0.00000 -0.00022 -0.00022 2.05183 R16 2.63827 -0.00240 0.00000 -0.00540 -0.00540 2.63287 R17 2.05520 -0.00138 0.00000 -0.00388 -0.00388 2.05132 R18 2.04751 0.00177 0.00000 0.00491 0.00491 2.05242 R19 2.68351 -0.00105 0.00000 -0.00239 -0.00238 2.68113 R20 2.68348 0.00242 0.00000 0.00604 0.00604 2.68952 R21 2.61230 0.00018 0.00000 0.00006 0.00007 2.61237 R22 2.04612 -0.00255 0.00000 -0.00707 -0.00707 2.03905 R23 2.66388 -0.00331 0.00000 -0.00782 -0.00782 2.65606 R24 2.04813 0.00051 0.00000 0.00141 0.00141 2.04954 R25 2.63873 0.00026 0.00000 0.00050 0.00049 2.63922 R26 2.05300 -0.00048 0.00000 -0.00136 -0.00136 2.05165 R27 2.62127 0.00067 0.00000 0.00169 0.00167 2.62294 R28 2.04930 0.00013 0.00000 0.00036 0.00036 2.04965 R29 2.05836 -0.00261 0.00000 -0.00740 -0.00740 2.05096 A1 2.34177 0.00118 0.00000 -0.00632 -0.00651 2.33526 A2 1.94154 -0.00105 0.00000 -0.00047 -0.00068 1.94086 A3 2.00544 0.00021 0.00000 0.03479 0.03528 2.04072 A4 1.75926 0.00170 0.00000 0.00563 0.00518 1.76444 A5 1.99547 -0.00028 0.00000 0.00287 0.00239 1.99786 A6 1.90049 -0.00214 0.00000 -0.01719 -0.01725 1.88323 A7 2.24929 0.00144 0.00000 0.00403 0.00405 2.25334 A8 1.75690 0.00233 0.00000 0.03311 0.03331 1.79021 A9 1.93738 0.00065 0.00000 -0.00001 -0.00009 1.93729 A10 2.09163 -0.00628 0.00000 -0.04035 -0.04026 2.05137 A11 2.20416 -0.00155 0.00000 -0.00584 -0.00585 2.19831 A12 2.00274 0.00054 0.00000 0.00240 0.00239 2.00513 A13 2.07629 0.00101 0.00000 0.00347 0.00344 2.07973 A14 2.09736 0.00005 0.00000 0.00064 0.00062 2.09798 A15 2.10481 0.00017 0.00000 0.00064 0.00063 2.10544 A16 2.07858 -0.00024 0.00000 -0.00190 -0.00191 2.07667 A17 2.10604 -0.00162 0.00000 -0.00597 -0.00599 2.10004 A18 2.07980 0.00085 0.00000 0.00327 0.00327 2.08307 A19 2.09717 0.00078 0.00000 0.00284 0.00284 2.10001 A20 2.08817 0.00063 0.00000 0.00361 0.00359 2.09176 A21 2.10187 -0.00095 0.00000 -0.00559 -0.00558 2.09629 A22 2.09278 0.00032 0.00000 0.00210 0.00211 2.09489 A23 2.09559 -0.00007 0.00000 -0.00071 -0.00074 2.09485 A24 2.10540 -0.00042 0.00000 -0.00241 -0.00240 2.10300 A25 2.08211 0.00048 0.00000 0.00309 0.00311 2.08521 A26 2.10160 -0.00001 0.00000 -0.00117 -0.00121 2.10039 A27 2.09622 -0.00045 0.00000 -0.00223 -0.00223 2.09398 A28 2.08525 0.00045 0.00000 0.00324 0.00323 2.08847 A29 2.21730 -0.00100 0.00000 -0.00448 -0.00448 2.21282 A30 1.98799 0.00229 0.00000 0.00848 0.00848 1.99647 A31 2.07754 -0.00130 0.00000 -0.00426 -0.00431 2.07324 A32 2.09354 0.00047 0.00000 0.00189 0.00184 2.09538 A33 2.10420 -0.00062 0.00000 -0.00292 -0.00295 2.10124 A34 2.08332 0.00018 0.00000 0.00203 0.00199 2.08531 A35 2.09524 0.00114 0.00000 0.00381 0.00379 2.09902 A36 2.09192 -0.00035 0.00000 -0.00059 -0.00059 2.09133 A37 2.09602 -0.00079 0.00000 -0.00324 -0.00323 2.09279 A38 2.10724 -0.00014 0.00000 -0.00130 -0.00134 2.10590 A39 2.08158 0.00052 0.00000 0.00341 0.00343 2.08501 A40 2.09418 -0.00038 0.00000 -0.00210 -0.00208 2.09210 A41 2.08591 -0.00012 0.00000 0.00025 0.00018 2.08609 A42 2.09920 0.00034 0.00000 0.00165 0.00168 2.10088 A43 2.09780 -0.00022 0.00000 -0.00177 -0.00174 2.09606 A44 2.10326 -0.00000 0.00000 0.00177 0.00167 2.10492 A45 2.08590 0.00017 0.00000 0.00045 0.00043 2.08632 A46 2.09309 -0.00015 0.00000 -0.00146 -0.00149 2.09160 D1 2.88720 -0.00350 0.00000 -0.09236 -0.09216 2.79503 D2 0.44930 -0.00336 0.00000 -0.06995 -0.06991 0.37940 D3 -0.14483 -0.00159 0.00000 -0.04396 -0.04390 -0.18873 D4 -2.58272 -0.00146 0.00000 -0.02155 -0.02164 -2.60436 D5 0.38299 -0.00063 0.00000 -0.03420 -0.03446 0.34853 D6 -2.72950 -0.00037 0.00000 -0.02349 -0.02374 -2.75324 D7 -0.84806 -0.00043 0.00000 -0.04903 -0.04860 -0.89666 D8 2.32264 -0.00016 0.00000 -0.03832 -0.03788 2.28475 D9 -2.87069 -0.00261 0.00000 -0.08390 -0.08407 -2.95477 D10 0.30000 -0.00235 0.00000 -0.07319 -0.07335 0.22665 D11 -1.06683 -0.00256 0.00000 -0.13267 -0.13261 -1.19944 D12 2.07168 -0.00235 0.00000 -0.12270 -0.12267 1.94901 D13 2.78996 -0.00156 0.00000 -0.10462 -0.10461 2.68535 D14 -0.35472 -0.00136 0.00000 -0.09466 -0.09466 -0.44938 D15 0.75380 -0.00076 0.00000 -0.12061 -0.12066 0.63314 D16 -2.39088 -0.00055 0.00000 -0.11065 -0.11071 -2.50159 D17 3.08596 0.00036 0.00000 0.01546 0.01548 3.10144 D18 -0.13122 0.00010 0.00000 0.00577 0.00577 -0.12545 D19 -0.05243 0.00015 0.00000 0.00512 0.00515 -0.04729 D20 3.01357 -0.00012 0.00000 -0.00457 -0.00456 3.00902 D21 -3.08667 0.00004 0.00000 0.00106 0.00106 -3.08561 D22 0.03836 -0.00022 0.00000 -0.01025 -0.01025 0.02811 D23 0.05208 0.00023 0.00000 0.01023 0.01026 0.06234 D24 -3.10608 -0.00004 0.00000 -0.00108 -0.00104 -3.10712 D25 0.01850 -0.00042 0.00000 -0.01526 -0.01524 0.00325 D26 3.13995 -0.00020 0.00000 -0.00691 -0.00691 3.13305 D27 -3.04864 -0.00017 0.00000 -0.00582 -0.00580 -3.05445 D28 0.07281 0.00004 0.00000 0.00253 0.00253 0.07535 D29 0.01685 0.00022 0.00000 0.00966 0.00966 0.02650 D30 3.12915 0.00038 0.00000 0.01494 0.01493 -3.13911 D31 -3.10441 0.00000 0.00000 0.00122 0.00124 -3.10317 D32 0.00789 0.00016 0.00000 0.00651 0.00651 0.01440 D33 -0.01723 0.00015 0.00000 0.00577 0.00577 -0.01146 D34 3.10982 0.00010 0.00000 0.00356 0.00357 3.11339 D35 -3.12968 0.00001 0.00000 0.00064 0.00063 -3.12905 D36 -0.00263 -0.00004 0.00000 -0.00157 -0.00157 -0.00420 D37 -0.01744 -0.00038 0.00000 -0.01575 -0.01576 -0.03319 D38 3.14062 -0.00011 0.00000 -0.00446 -0.00444 3.13618 D39 3.13851 -0.00033 0.00000 -0.01353 -0.01354 3.12497 D40 0.01338 -0.00006 0.00000 -0.00224 -0.00222 0.01116 D41 -3.07108 0.00015 0.00000 0.00552 0.00545 -3.06562 D42 0.14117 -0.00030 0.00000 -0.01109 -0.01111 0.13005 D43 0.04009 -0.00008 0.00000 -0.00549 -0.00550 0.03458 D44 -3.03085 -0.00052 0.00000 -0.02210 -0.02207 -3.05292 D45 3.02399 0.00036 0.00000 0.01500 0.01497 3.03896 D46 -0.07088 -0.00009 0.00000 -0.00374 -0.00378 -0.07466 D47 -0.09103 0.00061 0.00000 0.02481 0.02479 -0.06624 D48 3.09728 0.00016 0.00000 0.00607 0.00605 3.10332 D49 0.02549 -0.00036 0.00000 -0.01318 -0.01319 0.01229 D50 -3.11165 -0.00020 0.00000 -0.00711 -0.00711 -3.11876 D51 3.09727 0.00005 0.00000 0.00302 0.00302 3.10030 D52 -0.03987 0.00021 0.00000 0.00910 0.00911 -0.03076 D53 -0.04266 0.00030 0.00000 0.01327 0.01328 -0.02937 D54 3.11960 0.00032 0.00000 0.01283 0.01283 3.13243 D55 3.09447 0.00014 0.00000 0.00719 0.00720 3.10167 D56 -0.02645 0.00015 0.00000 0.00675 0.00675 -0.01971 D57 -0.00793 0.00016 0.00000 0.00583 0.00583 -0.00210 D58 -3.12396 0.00003 0.00000 -0.00008 -0.00010 -3.12406 D59 3.11285 0.00016 0.00000 0.00634 0.00635 3.11920 D60 -0.00318 0.00002 0.00000 0.00043 0.00042 -0.00276 D61 0.07481 -0.00060 0.00000 -0.02473 -0.02475 0.05007 D62 -3.11369 -0.00014 0.00000 -0.00586 -0.00589 -3.11958 D63 -3.09232 -0.00046 0.00000 -0.01877 -0.01878 -3.11110 D64 0.00236 0.00000 0.00000 0.00010 0.00007 0.00244 Item Value Threshold Converged? Maximum Force 0.011792 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.535935 0.001800 NO RMS Displacement 0.142287 0.001200 NO Predicted change in Energy=-2.290235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001840 0.047182 0.015245 2 6 0 -0.005387 0.036754 1.495433 3 1 0 1.027394 0.004354 1.831694 4 35 0 -0.342634 2.060911 1.274592 5 6 0 -0.890629 -0.708898 2.424108 6 6 0 -2.258531 -0.476109 2.622075 7 6 0 -2.987872 -1.282689 3.492544 8 6 0 -2.362256 -2.326747 4.177783 9 6 0 -0.992512 -2.543425 4.013814 10 6 0 -0.255227 -1.728010 3.157855 11 1 0 0.810734 -1.898636 3.038642 12 1 0 -0.490675 -3.335193 4.561173 13 1 0 -2.934629 -2.954771 4.853720 14 1 0 -4.044934 -1.084986 3.641602 15 1 0 -2.744904 0.376467 2.164964 16 6 0 -0.975798 -0.266702 -0.974867 17 6 0 -2.382183 -0.321528 -0.795855 18 6 0 -3.197023 -0.730147 -1.835139 19 6 0 -2.637277 -1.107095 -3.068059 20 6 0 -1.257397 -1.041700 -3.273468 21 6 0 -0.433614 -0.597221 -2.248595 22 1 0 0.637289 -0.524880 -2.409378 23 1 0 -0.831944 -1.318287 -4.232065 24 1 0 -3.288788 -1.434054 -3.872634 25 1 0 -4.273078 -0.750348 -1.701009 26 1 0 -2.827339 0.001628 0.132419 27 1 0 1.000008 0.211129 -0.374500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480229 0.000000 3 H 2.088215 1.086627 0.000000 4 Br 2.399417 2.063908 2.533133 0.000000 5 C 2.676606 1.483943 2.130374 3.048529 0.000000 6 C 3.487413 2.570799 3.413627 3.452947 1.401619 7 C 4.772479 3.824213 4.531806 4.805857 2.422648 8 C 5.341706 4.282052 4.735810 5.635507 2.803302 9 C 4.866336 3.738179 3.915718 5.396813 2.429617 10 C 3.618220 2.437307 2.530792 4.232050 1.407378 11 H 3.686110 2.606392 2.263854 4.485548 2.165124 12 H 5.687256 4.583045 4.572436 6.319927 3.409463 13 H 6.404984 5.367288 5.795403 6.684734 3.889075 14 H 5.547872 4.709807 5.494629 5.404298 3.401967 15 H 3.500589 2.840533 3.805229 3.066108 2.164141 16 C 1.423882 2.671360 3.458762 3.298295 3.428676 17 C 2.541626 3.320772 4.316877 3.757995 3.569727 18 C 3.773242 4.676257 5.641884 5.060432 4.843664 19 C 4.217185 5.390797 6.218739 5.844679 5.776958 20 C 3.684795 5.047078 5.690094 5.581024 5.719059 21 C 2.393043 3.821394 4.375522 4.414385 4.696327 22 H 2.571875 3.997001 4.291732 4.606322 5.072572 23 H 4.537975 5.943362 6.478864 6.479327 6.684267 24 H 5.302235 6.462209 7.296424 6.883934 6.776871 25 H 4.671730 5.389801 6.414403 5.675013 5.334723 26 H 2.828295 3.134080 4.212661 3.423298 3.083429 27 H 1.087418 2.130228 2.216031 2.818489 3.500451 6 7 8 9 10 6 C 0.000000 7 C 1.392920 0.000000 8 C 2.419886 1.396784 0.000000 9 C 2.795270 2.417155 1.396436 0.000000 10 C 2.422301 2.788849 2.416259 1.393254 0.000000 11 H 3.408444 3.874897 3.398351 2.149049 1.086093 12 H 3.880693 3.404517 2.160270 1.085514 2.146572 13 H 3.403104 2.156732 1.085779 2.155566 3.400014 14 H 2.145088 1.085672 2.158904 3.403361 3.874193 15 H 1.082772 2.138761 3.391935 3.874905 3.407807 16 C 3.824559 5.003842 5.719778 5.483675 4.442301 17 C 3.423658 4.436334 5.362684 5.477311 4.704675 18 C 4.562023 5.360340 6.277037 6.508309 5.880466 19 C 5.737527 6.572310 7.352919 7.410886 6.694902 20 C 6.006628 6.987956 7.641544 7.445120 6.545020 21 C 5.202732 6.320979 6.928872 6.581630 5.526320 22 H 5.805486 6.967694 7.458867 6.927350 5.765258 23 H 7.051499 8.019905 8.607229 8.337941 7.423705 24 H 6.645324 7.372876 8.152581 8.288525 7.662681 25 H 4.777307 5.376629 6.379379 6.829088 6.380244 26 H 2.598108 3.600789 4.690693 4.990903 4.331360 27 H 4.479936 5.752278 6.202331 5.551126 4.220593 11 12 13 14 15 11 H 0.000000 12 H 2.464846 0.000000 13 H 4.293912 2.490626 0.000000 14 H 4.960151 4.306019 2.489599 0.000000 15 H 4.310680 4.959817 4.285154 2.450792 0.000000 16 C 4.686486 6.348128 6.710825 5.603657 3.660867 17 C 5.233102 6.430998 6.257545 4.799858 3.063530 18 C 6.417259 7.417775 7.053980 5.553336 4.174905 19 C 7.057415 8.232710 8.139835 6.855767 5.440319 20 C 6.697330 8.199364 8.516110 7.455898 5.813812 21 C 5.585424 7.339802 7.890247 6.926324 5.076380 22 H 5.621228 7.599918 8.450773 7.671460 5.759884 23 H 7.476521 9.028034 9.468413 8.507194 6.888656 24 H 8.049077 9.086961 8.864946 7.560247 6.326641 25 H 7.044714 7.759055 7.043820 5.357940 4.307062 26 H 5.029186 6.017328 5.571579 3.870094 2.068464 27 H 4.017022 6.257747 7.269015 6.577266 4.527756 16 17 18 19 20 16 C 0.000000 17 C 1.418792 0.000000 18 C 2.426662 1.382405 0.000000 19 C 2.801468 2.417664 1.405524 0.000000 20 C 2.442024 2.814667 2.434749 1.396616 0.000000 21 C 1.423232 2.446095 2.797328 2.405747 1.387999 22 H 2.174058 3.429580 3.882504 3.390519 2.145597 23 H 3.425764 3.899269 3.418298 2.158411 1.084629 24 H 3.887118 3.395028 2.157613 1.085684 2.153948 25 H 3.410756 2.139784 1.084571 2.161467 3.413480 26 H 2.174003 1.079021 2.131535 3.392411 3.892726 27 H 2.119569 3.449707 4.542525 4.714108 3.881942 21 22 23 24 25 21 C 0.000000 22 H 1.085320 0.000000 23 H 2.147732 2.471907 0.000000 24 H 3.389662 4.287400 2.485694 0.000000 25 H 3.881338 4.966320 4.309316 2.480370 0.000000 26 H 3.428960 4.329156 4.977197 4.279552 2.452975 27 H 2.494181 2.194084 4.536074 5.773850 5.521730 26 27 26 H 0.000000 27 H 3.866451 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 0.781204 0.698206 0.980093 2 6 0 -0.687629 0.819290 0.842449 3 1 0 -1.061189 1.356839 1.709774 4 35 0 -0.203698 2.346665 -0.458571 5 6 0 -1.670765 -0.191009 0.378956 6 6 0 -1.790134 -0.684191 -0.927589 7 6 0 -2.728626 -1.670715 -1.221240 8 6 0 -3.560514 -2.173618 -0.218216 9 6 0 -3.472905 -1.662750 1.078461 10 6 0 -2.547972 -0.663304 1.373017 11 1 0 -2.488363 -0.266693 2.382345 12 1 0 -4.132198 -2.027467 1.859904 13 1 0 -4.289274 -2.944240 -0.450523 14 1 0 -2.814751 -2.037024 -2.239613 15 1 0 -1.213259 -0.251701 -1.735403 16 6 0 1.757710 -0.161636 0.401693 17 6 0 1.622507 -0.921099 -0.789066 18 6 0 2.630358 -1.783451 -1.178463 19 6 0 3.786128 -1.923816 -0.391067 20 6 0 3.949752 -1.171448 0.774139 21 6 0 2.960363 -0.275242 1.154228 22 1 0 3.091406 0.326901 2.047631 23 1 0 4.850767 -1.271608 1.369587 24 1 0 4.565763 -2.611175 -0.704783 25 1 0 2.532444 -2.346285 -2.100377 26 1 0 0.758071 -0.794237 -1.422267 27 1 0 1.153141 1.322102 1.789348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5514098 0.3427809 0.2514527 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 1212.4575021856 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-13362/515397/Gau-5307.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999781 -0.013165 -0.011533 -0.011499 Ang= -2.40 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= 14454075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1351 154. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 154. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1410 157. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -3112.20629683 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.004409216 -0.005782044 -0.002855899 2 6 0.002890856 0.003260865 -0.003414893 3 1 0.000312981 0.000700567 0.001976838 4 35 -0.000497329 0.002044474 0.002920952 5 6 -0.001367288 -0.001316227 0.000505542 6 6 0.000181347 0.001142467 0.001663098 7 6 -0.000358642 0.000283967 -0.000403994 8 6 0.000857593 -0.000710075 0.000422272 9 6 -0.000591864 -0.000050429 0.000340309 10 6 -0.000980232 -0.000464390 -0.001933362 11 1 0.000130226 0.000133630 0.000086806 12 1 -0.000247519 -0.000140324 0.000121137 13 1 -0.000143391 0.000029647 0.000023152 14 1 0.000110850 -0.000060722 0.000227528 15 1 0.000055706 0.001154379 -0.001922839 16 6 0.005186824 0.000167091 0.001776501 17 6 -0.001392189 -0.000511735 0.001091700 18 6 0.000159404 0.000062447 0.000087503 19 6 -0.001139348 0.000197379 0.000777953 20 6 0.001884795 0.000303348 0.000353647 21 6 -0.000410742 0.000468100 -0.002988628 22 1 0.000127557 -0.000173141 0.000197951 23 1 0.000104000 0.000061160 0.000082299 24 1 0.000120072 0.000010191 -0.000119434 25 1 -0.000027955 -0.000152257 0.000140899 26 1 -0.000216654 -0.001019575 0.001556428 27 1 -0.000339843 0.000361206 -0.000713466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005782044 RMS 0.001501125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005626515 RMS 0.001404281 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-03 DEPred=-2.29D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0923D+00 Trust test= 1.40D+00 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.01420 0.01594 0.01808 0.01875 Eigenvalues --- 0.02006 0.02012 0.02049 0.02054 0.02064 Eigenvalues --- 0.02115 0.02122 0.02136 0.02138 0.02145 Eigenvalues --- 0.02151 0.02156 0.02170 0.02203 0.02211 Eigenvalues --- 0.02471 0.02902 0.04249 0.05747 0.11449 Eigenvalues --- 0.12600 0.15052 0.15912 0.15948 0.15979 Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16128 0.20487 0.21948 Eigenvalues --- 0.21990 0.21993 0.22001 0.23300 0.23413 Eigenvalues --- 0.24037 0.24957 0.26493 0.32939 0.34147 Eigenvalues --- 0.34886 0.35060 0.35170 0.35210 0.35245 Eigenvalues --- 0.35293 0.35433 0.35464 0.35535 0.35563 Eigenvalues --- 0.35637 0.38069 0.39650 0.40940 0.41064 Eigenvalues --- 0.41877 0.43052 0.44349 0.44885 0.45341 Eigenvalues --- 0.45983 0.46363 0.46443 0.48081 0.53197 RFO step: Lambda=-4.41425799D-03 EMin= 4.59680263D-03 Quartic linear search produced a step of 0.71039. Iteration 1 RMS(Cart)= 0.27881695 RMS(Int)= 0.01757556 Iteration 2 RMS(Cart)= 0.04475047 RMS(Int)= 0.00080037 Iteration 3 RMS(Cart)= 0.00087117 RMS(Int)= 0.00071694 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00071694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79723 -0.00217 -0.02599 -0.02763 -0.05318 2.74405 R2 4.53424 0.00503 0.05864 0.11859 0.17428 4.70852 R3 2.69075 -0.00493 -0.00110 -0.01738 -0.01848 2.67227 R4 2.05492 -0.00000 0.00349 0.00302 0.00652 2.06144 R5 2.05343 0.00089 -0.00366 0.00035 -0.00331 2.05012 R6 3.90022 -0.00212 0.02165 0.00145 0.02632 3.92654 R7 2.80425 0.00085 -0.00529 -0.00107 -0.00636 2.79789 R8 2.64868 -0.00013 0.00257 0.00180 0.00438 2.65306 R9 2.65956 -0.00082 -0.00550 -0.00751 -0.01301 2.64655 R10 2.63224 0.00019 -0.00381 -0.00280 -0.00660 2.62564 R11 2.04614 0.00169 -0.00019 0.00643 0.00624 2.05239 R12 2.63954 0.00078 0.00357 0.00554 0.00911 2.64865 R13 2.05162 -0.00009 -0.00153 -0.00169 -0.00322 2.04841 R14 2.63888 -0.00027 0.00001 -0.00074 -0.00073 2.63815 R15 2.05183 0.00007 -0.00015 0.00015 -0.00000 2.05182 R16 2.63287 0.00084 -0.00384 -0.00084 -0.00468 2.62818 R17 2.05132 0.00005 -0.00275 -0.00219 -0.00494 2.04638 R18 2.05242 0.00010 0.00349 0.00342 0.00691 2.05933 R19 2.68113 0.00137 -0.00169 0.00312 0.00149 2.68261 R20 2.68952 0.00128 0.00429 0.00806 0.01233 2.70185 R21 2.61237 -0.00045 0.00005 -0.00123 -0.00110 2.61127 R22 2.03905 0.00112 -0.00502 0.00001 -0.00501 2.03405 R23 2.65606 0.00030 -0.00556 -0.00403 -0.00956 2.64649 R24 2.04954 0.00005 0.00100 0.00107 0.00207 2.05161 R25 2.63922 0.00162 0.00035 0.00509 0.00537 2.64460 R26 2.05165 0.00001 -0.00096 -0.00079 -0.00175 2.04990 R27 2.62294 -0.00134 0.00119 -0.00287 -0.00176 2.62118 R28 2.04965 -0.00005 0.00025 0.00003 0.00028 2.04993 R29 2.05096 0.00008 -0.00526 -0.00424 -0.00950 2.04146 A1 2.33526 -0.00396 -0.00463 -0.04033 -0.04292 2.29234 A2 1.94086 0.00302 -0.00048 0.03394 0.03199 1.97285 A3 2.04072 0.00125 0.02506 0.04212 0.06775 2.10847 A4 1.76444 0.00024 0.00368 -0.02025 -0.01594 1.74850 A5 1.99786 0.00097 0.00170 0.00676 0.00700 2.00486 A6 1.88323 0.00336 -0.01226 0.02564 0.01332 1.89655 A7 2.25334 -0.00563 0.00288 -0.03566 -0.03349 2.21985 A8 1.79021 -0.00107 0.02367 0.01616 0.03856 1.82877 A9 1.93729 0.00201 -0.00006 0.01774 0.01812 1.95541 A10 2.05137 -0.00142 -0.02860 -0.06973 -0.09791 1.95346 A11 2.19831 -0.00418 -0.00415 -0.02657 -0.03072 2.16759 A12 2.00513 0.00342 0.00170 0.02043 0.02212 2.02725 A13 2.07973 0.00076 0.00245 0.00616 0.00857 2.08830 A14 2.09798 -0.00024 0.00044 -0.00085 -0.00044 2.09754 A15 2.10544 -0.00109 0.00045 -0.00872 -0.00829 2.09715 A16 2.07667 0.00134 -0.00136 0.01062 0.00926 2.08593 A17 2.10004 -0.00022 -0.00426 -0.00474 -0.00903 2.09101 A18 2.08307 0.00030 0.00232 0.00418 0.00650 2.08957 A19 2.10001 -0.00009 0.00202 0.00057 0.00259 2.10260 A20 2.09176 0.00005 0.00255 0.00287 0.00536 2.09712 A21 2.09629 -0.00015 -0.00396 -0.00469 -0.00865 2.08764 A22 2.09489 0.00010 0.00150 0.00193 0.00343 2.09832 A23 2.09485 0.00005 -0.00052 0.00016 -0.00041 2.09444 A24 2.10300 -0.00033 -0.00170 -0.00429 -0.00597 2.09703 A25 2.08521 0.00028 0.00221 0.00412 0.00635 2.09156 A26 2.10039 -0.00040 -0.00086 -0.00314 -0.00405 2.09634 A27 2.09398 0.00015 -0.00159 -0.00040 -0.00198 2.09201 A28 2.08847 0.00026 0.00229 0.00373 0.00603 2.09450 A29 2.21282 -0.00386 -0.00318 -0.02436 -0.02758 2.18524 A30 1.99647 0.00281 0.00602 0.02039 0.02634 2.02281 A31 2.07324 0.00104 -0.00306 0.00355 0.00040 2.07363 A32 2.09538 -0.00078 0.00131 -0.00313 -0.00219 2.09318 A33 2.10124 0.00024 -0.00210 -0.00037 -0.00296 2.09828 A34 2.08531 0.00058 0.00142 0.00549 0.00641 2.09172 A35 2.09902 -0.00014 0.00269 0.00137 0.00409 2.10312 A36 2.09133 -0.00001 -0.00042 -0.00060 -0.00105 2.09028 A37 2.09279 0.00016 -0.00230 -0.00070 -0.00302 2.08977 A38 2.10590 0.00071 -0.00095 0.00336 0.00228 2.10819 A39 2.08501 -0.00019 0.00244 0.00144 0.00391 2.08892 A40 2.09210 -0.00052 -0.00148 -0.00460 -0.00605 2.08605 A41 2.08609 -0.00014 0.00013 -0.00090 -0.00098 2.08510 A42 2.10088 0.00021 0.00119 0.00268 0.00396 2.10484 A43 2.09606 -0.00007 -0.00124 -0.00171 -0.00286 2.09319 A44 2.10492 -0.00067 0.00118 -0.00293 -0.00202 2.10290 A45 2.08632 0.00018 0.00030 0.00082 0.00111 2.08743 A46 2.09160 0.00049 -0.00106 0.00231 0.00123 2.09283 D1 2.79503 -0.00153 -0.06547 -0.08489 -0.15089 2.64415 D2 0.37940 -0.00280 -0.04966 -0.10940 -0.15925 0.22014 D3 -0.18873 -0.00204 -0.03119 -0.09038 -0.12300 -0.31173 D4 -2.60436 -0.00331 -0.01537 -0.11489 -0.13137 -2.73573 D5 0.34853 -0.00292 -0.02448 -0.13248 -0.15913 0.18940 D6 -2.75324 -0.00277 -0.01686 -0.11987 -0.13893 -2.89217 D7 -0.89666 -0.00018 -0.03453 -0.11438 -0.14579 -1.04246 D8 2.28475 -0.00003 -0.02691 -0.10177 -0.12559 2.15917 D9 -2.95477 -0.00228 -0.05973 -0.12520 -0.18584 -3.14061 D10 0.22665 -0.00213 -0.05211 -0.11260 -0.16563 0.06102 D11 -1.19944 -0.00009 -0.09421 -0.06295 -0.15809 -1.35754 D12 1.94901 -0.00015 -0.08714 -0.06626 -0.15437 1.79464 D13 2.68535 -0.00169 -0.07431 -0.08967 -0.16427 2.52108 D14 -0.44938 -0.00175 -0.06724 -0.09298 -0.16055 -0.60993 D15 0.63314 -0.00085 -0.08571 -0.07598 -0.16041 0.47273 D16 -2.50159 -0.00091 -0.07865 -0.07929 -0.15670 -2.65828 D17 3.10144 0.00005 0.01099 0.00685 0.01786 3.11930 D18 -0.12545 0.00042 0.00410 0.02186 0.02593 -0.09951 D19 -0.04729 0.00013 0.00366 0.01033 0.01406 -0.03323 D20 3.00902 0.00050 -0.00324 0.02534 0.02213 3.03115 D21 -3.08561 -0.00012 0.00075 -0.00547 -0.00476 -3.09037 D22 0.02811 0.00007 -0.00728 0.00277 -0.00454 0.02357 D23 0.06234 -0.00016 0.00729 -0.00839 -0.00105 0.06129 D24 -3.10712 0.00003 -0.00074 -0.00015 -0.00083 -3.10795 D25 0.00325 -0.00004 -0.01083 -0.00508 -0.01586 -0.01261 D26 3.13305 -0.00005 -0.00491 -0.00360 -0.00846 3.12458 D27 -3.05445 -0.00028 -0.00412 -0.01891 -0.02303 -3.07748 D28 0.07535 -0.00030 0.00180 -0.01743 -0.01564 0.05971 D29 0.02650 -0.00008 0.00686 -0.00255 0.00434 0.03084 D30 -3.13911 -0.00001 0.01061 0.00259 0.01317 -3.12594 D31 -3.10317 -0.00007 0.00088 -0.00407 -0.00314 -3.10632 D32 0.01440 -0.00000 0.00463 0.00107 0.00569 0.02009 D33 -0.01146 0.00006 0.00410 0.00450 0.00861 -0.00285 D34 3.11339 0.00006 0.00254 0.00421 0.00676 3.12015 D35 -3.12905 -0.00001 0.00045 -0.00054 -0.00011 -3.12916 D36 -0.00420 -0.00000 -0.00111 -0.00084 -0.00196 -0.00616 D37 -0.03319 0.00008 -0.01119 0.00108 -0.01013 -0.04333 D38 3.13618 -0.00011 -0.00315 -0.00707 -0.01022 3.12596 D39 3.12497 0.00008 -0.00962 0.00145 -0.00817 3.11680 D40 0.01116 -0.00010 -0.00158 -0.00670 -0.00826 0.00290 D41 -3.06562 -0.00004 0.00387 0.00139 0.00489 -3.06073 D42 0.13005 -0.00073 -0.00789 -0.04167 -0.04969 0.08037 D43 0.03458 -0.00017 -0.00391 -0.01140 -0.01535 0.01923 D44 -3.05292 -0.00086 -0.01568 -0.05446 -0.06993 -3.12286 D45 3.03896 0.00003 0.01063 0.01054 0.02086 3.05981 D46 -0.07466 -0.00003 -0.00269 0.00235 -0.00061 -0.07527 D47 -0.06624 0.00029 0.01761 0.02279 0.04044 -0.02580 D48 3.10332 0.00024 0.00429 0.01460 0.01898 3.12230 D49 0.01229 -0.00008 -0.00937 -0.00739 -0.01682 -0.00453 D50 -3.11876 -0.00024 -0.00505 -0.01529 -0.02035 -3.13911 D51 3.10030 0.00059 0.00215 0.03510 0.03726 3.13756 D52 -0.03076 0.00044 0.00647 0.02720 0.03373 0.00297 D53 -0.02937 0.00021 0.00944 0.01553 0.02508 -0.00429 D54 3.13243 0.00002 0.00911 0.00430 0.01346 -3.13729 D55 3.10167 0.00037 0.00512 0.02344 0.02862 3.13029 D56 -0.01971 0.00017 0.00479 0.01221 0.01700 -0.00271 D57 -0.00210 -0.00010 0.00414 -0.00431 -0.00010 -0.00220 D58 -3.12406 -0.00017 -0.00007 -0.00871 -0.00881 -3.13288 D59 3.11920 0.00010 0.00451 0.00704 0.01162 3.13082 D60 -0.00276 0.00003 0.00029 0.00264 0.00290 0.00014 D61 0.05007 -0.00020 -0.01758 -0.01509 -0.03274 0.01733 D62 -3.11958 -0.00014 -0.00419 -0.00690 -0.01121 -3.13079 D63 -3.11110 -0.00012 -0.01334 -0.01065 -0.02400 -3.13510 D64 0.00244 -0.00007 0.00005 -0.00246 -0.00247 -0.00004 Item Value Threshold Converged? Maximum Force 0.005627 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 1.328726 0.001800 NO RMS Displacement 0.308531 0.001200 NO Predicted change in Energy=-4.547575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064745 0.122956 0.030271 2 6 0 0.068387 0.091083 1.482006 3 1 0 1.094790 0.014998 1.825028 4 35 0 -0.331012 2.129963 1.452793 5 6 0 -0.867745 -0.643072 2.363359 6 6 0 -2.172915 -0.217322 2.657143 7 6 0 -2.990909 -0.986395 3.475635 8 6 0 -2.514836 -2.197629 3.995990 9 6 0 -1.210231 -2.613365 3.723737 10 6 0 -0.380657 -1.826754 2.931711 11 1 0 0.642404 -2.144060 2.731173 12 1 0 -0.835982 -3.539422 4.142097 13 1 0 -3.161794 -2.803249 4.623351 14 1 0 -3.991822 -0.642856 3.710467 15 1 0 -2.524031 0.748334 2.305311 16 6 0 -0.902322 -0.299765 -0.910885 17 6 0 -2.234780 -0.678943 -0.601077 18 6 0 -3.061692 -1.166463 -1.595049 19 6 0 -2.597552 -1.285341 -2.911004 20 6 0 -1.292114 -0.909212 -3.246933 21 6 0 -0.451094 -0.410622 -2.263034 22 1 0 0.554747 -0.108732 -2.516374 23 1 0 -0.938407 -0.995053 -4.268826 24 1 0 -3.259247 -1.665928 -3.681728 25 1 0 -4.080974 -1.453479 -1.355565 26 1 0 -2.603577 -0.588488 0.406087 27 1 0 1.037572 0.375816 -0.393591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452090 0.000000 3 H 2.072149 1.084875 0.000000 4 Br 2.491639 2.077836 2.577702 0.000000 5 C 2.626716 1.480578 2.138785 2.967648 0.000000 6 C 3.467472 2.549411 3.379982 3.217579 1.403937 7 C 4.736898 3.807204 4.518874 4.569313 2.421332 8 C 5.269371 4.269819 4.757961 5.474028 2.791959 9 C 4.770189 3.738216 3.978255 5.331920 2.418673 10 C 3.523933 2.445687 2.606480 4.224366 1.400493 11 H 3.573223 2.624077 2.384803 4.566078 2.160741 12 H 5.579555 4.590701 4.661608 6.295178 3.399082 13 H 6.330057 5.355304 5.821653 6.511709 3.877705 14 H 5.530465 4.689350 5.464547 5.117338 3.402140 15 H 3.502665 2.798293 3.723481 2.728555 2.163946 16 C 1.414102 2.611698 3.401875 3.437579 3.292375 17 C 2.515841 3.199494 4.177748 3.966443 3.264653 18 C 3.752182 4.565861 5.510818 5.254748 4.555912 19 C 4.209777 5.319804 6.144451 5.987005 5.587813 20 C 3.694118 5.021397 5.681221 5.678708 5.632611 21 C 2.410404 3.814040 4.391260 4.502928 4.650930 22 H 2.603686 4.032805 4.376611 4.642263 5.110851 23 H 4.553953 5.938467 6.503011 6.547639 6.641894 24 H 5.294144 6.389396 7.218553 7.024717 6.580927 25 H 4.646792 5.258772 6.249891 5.898317 4.981165 26 H 2.786993 2.959529 4.006932 3.694606 2.616679 27 H 1.090867 2.130319 2.248497 2.891226 3.502734 6 7 8 9 10 6 C 0.000000 7 C 1.389430 0.000000 8 C 2.414753 1.401607 0.000000 9 C 2.793815 2.424748 1.396049 0.000000 10 C 2.424427 2.795617 2.413495 1.390775 0.000000 11 H 3.412304 3.885277 3.401587 2.153529 1.089749 12 H 3.876702 3.406732 2.154137 1.082898 2.146063 13 H 3.395714 2.155787 1.085778 2.157304 3.398517 14 H 2.144527 1.083971 2.163407 3.408861 3.879251 15 H 1.086076 2.144042 3.396642 3.878018 3.408447 16 C 3.788407 4.906650 5.502682 5.189150 4.167658 17 C 3.291340 4.157624 4.849522 4.847237 4.151606 18 C 4.446564 5.074373 5.711573 5.814715 5.302404 19 C 5.685530 6.405720 6.967473 6.907105 6.272565 20 C 6.009379 6.934319 7.457547 7.176426 6.312550 21 C 5.216337 6.301943 6.828456 6.424157 5.384772 22 H 5.849548 7.017559 7.496446 6.951785 5.788627 23 H 7.077988 8.011835 8.499323 8.159282 7.269837 24 H 6.592409 7.194554 7.732024 7.741900 7.214549 25 H 4.612006 4.974626 5.625450 5.948598 5.675598 26 H 2.321742 3.119372 3.935049 4.128964 3.585172 27 H 4.468335 5.749364 6.205694 5.562393 4.233240 11 12 13 14 15 11 H 0.000000 12 H 2.474544 0.000000 13 H 4.299627 2.486555 0.000000 14 H 4.968771 4.305313 2.487891 0.000000 15 H 4.309712 4.960659 4.288800 2.462577 0.000000 16 C 4.364881 6.002700 6.480773 5.569526 3.751316 17 C 4.639897 5.712852 5.715478 4.655955 3.250828 18 C 5.778600 6.595419 6.430987 5.411821 4.378166 19 C 6.562688 7.611192 7.706421 6.797107 5.599213 20 C 6.403512 7.856452 8.308097 7.467583 5.923892 21 C 5.398394 7.138854 7.777845 6.947907 5.148789 22 H 5.629120 7.618333 8.488155 7.728527 5.784642 23 H 7.267679 8.787942 9.342582 8.550819 6.983758 24 H 7.521754 8.402049 8.383158 7.498526 6.497218 25 H 6.283998 6.716057 6.197920 5.131251 4.546875 26 H 4.285117 5.078403 4.796050 3.584565 2.323892 27 H 4.033620 6.277879 7.273985 6.570829 4.484178 16 17 18 19 20 16 C 0.000000 17 C 1.419578 0.000000 18 C 2.425309 1.381824 0.000000 19 C 2.801007 2.415592 1.400463 0.000000 20 C 2.445503 2.818191 2.434400 1.399461 0.000000 21 C 1.429756 2.452679 2.798699 2.406715 1.387070 22 H 2.176497 3.431467 3.878952 3.387792 2.141351 23 H 3.429357 3.902933 3.418596 2.163494 1.084777 24 H 3.885752 3.393240 2.154698 1.084758 2.152040 25 H 3.410664 2.139530 1.085664 2.155969 3.413391 26 H 2.170725 1.076370 2.132714 3.389504 3.894529 27 H 2.118299 3.444395 4.541595 4.723446 3.901320 21 22 23 24 25 21 C 0.000000 22 H 1.080295 0.000000 23 H 2.145281 2.467015 0.000000 24 H 3.387359 4.281292 2.486172 0.000000 25 H 3.884209 4.964447 4.309637 2.476167 0.000000 26 H 3.433515 4.329660 4.979246 4.277968 2.456487 27 H 2.515836 2.230271 4.560835 5.783010 5.520075 26 27 26 H 0.000000 27 H 3.850628 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 0.812239 0.816114 0.973906 2 6 0 -0.639431 0.815513 0.939014 3 1 0 -1.008868 1.268630 1.852884 4 35 0 -0.532357 2.380903 -0.423150 5 6 0 -1.522681 -0.272862 0.462129 6 6 0 -1.771211 -0.551491 -0.891251 7 6 0 -2.595604 -1.612140 -1.246092 8 6 0 -3.167409 -2.413999 -0.248814 9 6 0 -2.940043 -2.126609 1.098281 10 6 0 -2.141775 -1.044524 1.453412 11 1 0 -1.976133 -0.811388 2.504964 12 1 0 -3.397963 -2.734189 1.868880 13 1 0 -3.799367 -3.250932 -0.530038 14 1 0 -2.795152 -1.810897 -2.292835 15 1 0 -1.378976 0.103097 -1.664057 16 6 0 1.761154 -0.049651 0.382555 17 6 0 1.470217 -1.038657 -0.593368 18 6 0 2.466430 -1.891392 -1.029076 19 6 0 3.766365 -1.785153 -0.519001 20 6 0 4.083935 -0.812746 0.436020 21 6 0 3.097827 0.056452 0.878792 22 1 0 3.337431 0.816250 1.608404 23 1 0 5.093763 -0.728001 0.823069 24 1 0 4.539223 -2.458835 -0.873324 25 1 0 2.241486 -2.645269 -1.777231 26 1 0 0.475615 -1.127205 -0.995237 27 1 0 1.221352 1.513996 1.705738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327933 0.3710792 0.2572304 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 1220.5862394757 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= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998839 -0.008136 -0.024235 -0.040818 Ang= -5.52 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= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 163. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1280 459. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 163. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 969 371. Error on total polarization charges = 0.00919 SCF Done: E(RB3LYP) = -3112.20898285 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 -0.002762358 -0.011825789 -0.020520560 2 6 0.000623114 0.013649137 0.010516318 3 1 0.002816030 0.002213012 0.003641316 4 35 0.006511389 -0.000776105 -0.000728519 5 6 -0.005766899 -0.002724471 0.002464954 6 6 0.001261636 0.002702615 0.003229899 7 6 0.002254070 -0.005290929 0.001145748 8 6 -0.002196359 0.001218030 -0.000375502 9 6 -0.004030138 -0.000090702 0.002499148 10 6 0.003776001 -0.001207732 -0.003201266 11 1 -0.002061587 0.000361179 0.000542462 12 1 0.000865419 -0.001534862 0.000784253 13 1 0.000474861 -0.000341983 0.000461709 14 1 -0.000974176 0.000090516 0.000397672 15 1 0.000048229 -0.001679049 -0.001370755 16 6 0.007015394 0.002977182 -0.000379950 17 6 -0.003104057 -0.003160902 -0.002481883 18 6 -0.003592678 0.000518637 0.003978810 19 6 0.001737793 0.000204164 -0.002635154 20 6 0.004199226 0.001715110 0.001483471 21 6 -0.005899124 0.000192070 -0.002070634 22 1 0.003542132 0.000967243 -0.000154540 23 1 -0.000390277 -0.000388011 0.000184513 24 1 -0.000579820 -0.000417224 -0.000273149 25 1 0.000642171 0.000132931 0.000025882 26 1 -0.001435305 -0.000263225 0.001650215 27 1 -0.002974687 0.002759158 0.001185540 ------------------------------------------------------------------- Cartesian Forces: Max 0.020520560 RMS 0.004049264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020422254 RMS 0.002876218 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.69D-03 DEPred=-4.55D-03 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 8.4853D-01 2.0259D+00 Trust test= 5.91D-01 RLast= 6.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01373 0.01601 0.01813 0.01879 Eigenvalues --- 0.02007 0.02015 0.02048 0.02056 0.02063 Eigenvalues --- 0.02112 0.02121 0.02136 0.02139 0.02145 Eigenvalues --- 0.02150 0.02156 0.02169 0.02203 0.02208 Eigenvalues --- 0.02626 0.02999 0.04315 0.05756 0.11524 Eigenvalues --- 0.14022 0.15442 0.15945 0.15970 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16056 0.16192 0.20570 0.21990 Eigenvalues --- 0.21993 0.22001 0.22072 0.23331 0.23556 Eigenvalues --- 0.24462 0.25000 0.31156 0.32910 0.34882 Eigenvalues --- 0.34932 0.35090 0.35179 0.35230 0.35291 Eigenvalues --- 0.35389 0.35463 0.35530 0.35550 0.35633 Eigenvalues --- 0.36975 0.39276 0.39755 0.41055 0.41647 Eigenvalues --- 0.42527 0.42988 0.44376 0.44980 0.45250 Eigenvalues --- 0.46001 0.46336 0.46441 0.48110 0.54137 RFO step: Lambda=-3.30100138D-03 EMin= 6.27796802D-03 Quartic linear search produced a step of -0.18368. Iteration 1 RMS(Cart)= 0.09418842 RMS(Int)= 0.00159845 Iteration 2 RMS(Cart)= 0.00293283 RMS(Int)= 0.00015009 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00015009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74405 0.02042 0.00977 0.01871 0.02847 2.77252 R2 4.70852 0.00127 -0.03201 0.09403 0.06243 4.77095 R3 2.67227 -0.00175 0.00339 -0.00832 -0.00492 2.66734 R4 2.06144 -0.00247 -0.00120 -0.00188 -0.00307 2.05837 R5 2.05012 0.00366 0.00061 0.00517 0.00578 2.05589 R6 3.92654 -0.00391 -0.00483 -0.00936 -0.01469 3.91186 R7 2.79789 0.01214 0.00117 0.02205 0.02322 2.82111 R8 2.65306 0.00042 -0.00080 0.00298 0.00219 2.65525 R9 2.64655 0.00307 0.00239 -0.00032 0.00208 2.64863 R10 2.62564 0.00385 0.00121 0.00254 0.00377 2.62941 R11 2.05239 -0.00106 -0.00115 -0.00058 -0.00173 2.05066 R12 2.64865 -0.00257 -0.00167 -0.00039 -0.00207 2.64659 R13 2.04841 0.00102 0.00059 0.00061 0.00120 2.04960 R14 2.63815 -0.00149 0.00013 -0.00262 -0.00251 2.63564 R15 2.05182 0.00017 0.00000 0.00029 0.00029 2.05212 R16 2.62818 0.00444 0.00086 0.00427 0.00511 2.63330 R17 2.04638 0.00191 0.00091 0.00149 0.00240 2.04878 R18 2.05933 -0.00214 -0.00127 -0.00109 -0.00236 2.05697 R19 2.68261 0.00542 -0.00027 0.00905 0.00876 2.69138 R20 2.70185 0.00004 -0.00226 0.00482 0.00256 2.70441 R21 2.61127 -0.00047 0.00020 -0.00061 -0.00042 2.61085 R22 2.03405 0.00201 0.00092 0.00069 0.00161 2.03565 R23 2.64649 0.00391 0.00176 0.00182 0.00358 2.65007 R24 2.05161 -0.00063 -0.00038 -0.00033 -0.00071 2.05090 R25 2.64460 0.00138 -0.00099 0.00355 0.00257 2.64717 R26 2.04990 0.00069 0.00032 0.00056 0.00088 2.05078 R27 2.62118 -0.00336 0.00032 -0.00538 -0.00505 2.61614 R28 2.04993 -0.00027 -0.00005 -0.00037 -0.00042 2.04951 R29 2.04146 0.00361 0.00174 0.00278 0.00452 2.04598 A1 2.29234 0.00608 0.00788 0.01585 0.02285 2.31519 A2 1.97285 -0.00187 -0.00588 0.00730 0.00120 1.97405 A3 2.10847 0.00625 -0.01244 0.03605 0.02348 2.13195 A4 1.74850 -0.00523 0.00293 -0.03860 -0.03555 1.71295 A5 2.00486 -0.00386 -0.00129 -0.01587 -0.01729 1.98757 A6 1.89655 0.00144 -0.00245 0.00223 -0.00030 1.89624 A7 2.21985 0.00076 0.00615 -0.00300 0.00307 2.22291 A8 1.82877 -0.00435 -0.00708 -0.00863 -0.01553 1.81324 A9 1.95541 -0.00271 -0.00333 -0.01490 -0.01833 1.93708 A10 1.95346 0.00736 0.01798 -0.00622 0.01150 1.96497 A11 2.16759 0.00604 0.00564 0.00722 0.01282 2.18041 A12 2.02725 -0.00273 -0.00406 -0.00163 -0.00572 2.02152 A13 2.08830 -0.00331 -0.00157 -0.00568 -0.00723 2.08107 A14 2.09754 0.00043 0.00008 0.00158 0.00161 2.09915 A15 2.09715 -0.00060 0.00152 -0.00363 -0.00224 2.09492 A16 2.08593 0.00024 -0.00170 0.00396 0.00213 2.08806 A17 2.09101 0.00240 0.00166 0.00255 0.00423 2.09524 A18 2.08957 -0.00090 -0.00119 0.00062 -0.00059 2.08898 A19 2.10260 -0.00150 -0.00047 -0.00317 -0.00365 2.09894 A20 2.09712 -0.00126 -0.00099 -0.00265 -0.00365 2.09348 A21 2.08764 0.00126 0.00159 0.00146 0.00305 2.09069 A22 2.09832 -0.00001 -0.00063 0.00122 0.00060 2.09892 A23 2.09444 0.00031 0.00007 0.00060 0.00066 2.09510 A24 2.09703 0.00003 0.00110 -0.00190 -0.00080 2.09624 A25 2.09156 -0.00033 -0.00117 0.00134 0.00018 2.09174 A26 2.09634 0.00146 0.00074 0.00412 0.00486 2.10121 A27 2.09201 -0.00041 0.00036 -0.00239 -0.00205 2.08996 A28 2.09450 -0.00104 -0.00111 -0.00148 -0.00261 2.09189 A29 2.18524 0.00521 0.00507 0.00671 0.01177 2.19701 A30 2.02281 -0.00489 -0.00484 -0.00434 -0.00918 2.01362 A31 2.07363 -0.00030 -0.00007 -0.00207 -0.00214 2.07149 A32 2.09318 -0.00044 0.00040 -0.00062 -0.00015 2.09303 A33 2.09828 0.00112 0.00054 0.00235 0.00298 2.10126 A34 2.09172 -0.00068 -0.00118 -0.00174 -0.00284 2.08888 A35 2.10312 -0.00126 -0.00075 -0.00081 -0.00158 2.10154 A36 2.09028 0.00047 0.00019 0.00036 0.00055 2.09083 A37 2.08977 0.00079 0.00055 0.00049 0.00105 2.09082 A38 2.10819 0.00070 -0.00042 0.00248 0.00208 2.11026 A39 2.08892 -0.00064 -0.00072 -0.00038 -0.00111 2.08781 A40 2.08605 -0.00007 0.00111 -0.00206 -0.00095 2.08510 A41 2.08510 0.00008 0.00018 -0.00120 -0.00099 2.08412 A42 2.10484 -0.00049 -0.00073 0.00002 -0.00072 2.10412 A43 2.09319 0.00041 0.00053 0.00122 0.00173 2.09492 A44 2.10290 0.00121 0.00037 0.00244 0.00285 2.10575 A45 2.08743 -0.00130 -0.00020 -0.00403 -0.00424 2.08320 A46 2.09283 0.00009 -0.00023 0.00161 0.00138 2.09422 D1 2.64415 0.00111 0.02771 -0.02455 0.00334 2.64748 D2 0.22014 0.00291 0.02925 0.00400 0.03348 0.25362 D3 -0.31173 -0.00085 0.02259 -0.07369 -0.05107 -0.36280 D4 -2.73573 0.00094 0.02413 -0.04514 -0.02093 -2.75666 D5 0.18940 -0.00046 0.02923 -0.11419 -0.08440 0.10499 D6 -2.89217 -0.00086 0.02552 -0.11995 -0.09388 -2.98605 D7 -1.04246 -0.00410 0.02678 -0.10213 -0.07600 -1.11846 D8 2.15917 -0.00450 0.02307 -0.10789 -0.08549 2.07368 D9 -3.14061 0.00173 0.03413 -0.06232 -0.02808 3.11450 D10 0.06102 0.00132 0.03042 -0.06809 -0.03756 0.02346 D11 -1.35754 -0.00163 0.02904 -0.13295 -0.10383 -1.46136 D12 1.79464 -0.00145 0.02835 -0.12232 -0.09383 1.70081 D13 2.52108 -0.00120 0.03017 -0.10942 -0.07929 2.44180 D14 -0.60993 -0.00102 0.02949 -0.09879 -0.06929 -0.67921 D15 0.47273 0.00122 0.02946 -0.08449 -0.05515 0.41758 D16 -2.65828 0.00140 0.02878 -0.07386 -0.04515 -2.70343 D17 3.11930 0.00009 -0.00328 0.01339 0.01016 3.12946 D18 -0.09951 0.00113 -0.00476 0.04244 0.03768 -0.06183 D19 -0.03323 -0.00009 -0.00258 0.00244 -0.00014 -0.03336 D20 3.03115 0.00095 -0.00407 0.03148 0.02739 3.05854 D21 -3.09037 -0.00054 0.00087 -0.01893 -0.01799 -3.10836 D22 0.02357 -0.00011 0.00083 -0.00859 -0.00768 0.01589 D23 0.06129 -0.00043 0.00019 -0.00889 -0.00872 0.05257 D24 -3.10795 0.00000 0.00015 0.00145 0.00158 -3.10637 D25 -0.01261 0.00050 0.00291 0.00534 0.00825 -0.00435 D26 3.12458 0.00029 0.00155 0.00400 0.00556 3.13014 D27 -3.07748 -0.00050 0.00423 -0.02319 -0.01897 -3.09645 D28 0.05971 -0.00071 0.00287 -0.02452 -0.02167 0.03804 D29 0.03084 -0.00035 -0.00080 -0.00662 -0.00743 0.02341 D30 -3.12594 -0.00044 -0.00242 -0.00474 -0.00715 -3.13309 D31 -3.10632 -0.00014 0.00058 -0.00529 -0.00473 -3.11105 D32 0.02009 -0.00024 -0.00105 -0.00341 -0.00445 0.01564 D33 -0.00285 -0.00015 -0.00158 0.00012 -0.00145 -0.00430 D34 3.12015 -0.00004 -0.00124 0.00246 0.00124 3.12139 D35 -3.12916 -0.00006 0.00002 -0.00178 -0.00175 -3.13092 D36 -0.00616 0.00004 0.00036 0.00056 0.00093 -0.00523 D37 -0.04333 0.00047 0.00186 0.00747 0.00937 -0.03396 D38 3.12596 0.00002 0.00188 -0.00287 -0.00096 3.12500 D39 3.11680 0.00036 0.00150 0.00517 0.00669 3.12349 D40 0.00290 -0.00009 0.00152 -0.00517 -0.00363 -0.00073 D41 -3.06073 -0.00035 -0.00090 -0.01311 -0.01399 -3.07472 D42 0.08037 -0.00023 0.00913 -0.02802 -0.01892 0.06145 D43 0.01923 -0.00007 0.00282 -0.00725 -0.00442 0.01481 D44 -3.12286 0.00005 0.01284 -0.02216 -0.00935 -3.13221 D45 3.05981 0.00034 -0.00383 0.01692 0.01308 3.07290 D46 -0.07527 0.00058 0.00011 0.01371 0.01382 -0.06145 D47 -0.02580 -0.00026 -0.00743 0.01122 0.00379 -0.02201 D48 3.12230 -0.00001 -0.00349 0.00801 0.00453 3.12682 D49 -0.00453 0.00028 0.00309 -0.00088 0.00222 -0.00232 D50 -3.13911 0.00002 0.00374 -0.00705 -0.00331 3.14076 D51 3.13756 0.00015 -0.00684 0.01398 0.00711 -3.13852 D52 0.00297 -0.00011 -0.00620 0.00781 0.00159 0.00456 D53 -0.00429 -0.00019 -0.00461 0.00527 0.00065 -0.00364 D54 -3.13729 -0.00028 -0.00247 -0.00081 -0.00329 -3.14058 D55 3.13029 0.00007 -0.00526 0.01144 0.00617 3.13646 D56 -0.00271 -0.00002 -0.00312 0.00536 0.00224 -0.00047 D57 -0.00220 -0.00011 0.00002 -0.00125 -0.00125 -0.00345 D58 -3.13288 -0.00009 0.00162 -0.00550 -0.00388 -3.13676 D59 3.13082 -0.00002 -0.00213 0.00482 0.00268 3.13350 D60 0.00014 -0.00000 -0.00053 0.00058 0.00004 0.00018 D61 0.01733 0.00034 0.00601 -0.00699 -0.00098 0.01635 D62 -3.13079 0.00009 0.00206 -0.00379 -0.00174 -3.13253 D63 -3.13510 0.00032 0.00441 -0.00278 0.00163 -3.13348 D64 -0.00004 0.00007 0.00045 0.00042 0.00087 0.00083 Item Value Threshold Converged? Maximum Force 0.020422 0.000450 NO RMS Force 0.002876 0.000300 NO Maximum Displacement 0.396729 0.001800 NO RMS Displacement 0.093636 0.001200 NO Predicted change in Energy=-1.894219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040690 0.080719 0.013484 2 6 0 0.039575 0.095187 1.480566 3 1 0 1.066499 0.012127 1.830031 4 35 0 -0.307576 2.135502 1.438466 5 6 0 -0.895755 -0.626812 2.392995 6 6 0 -2.165303 -0.161950 2.775686 7 6 0 -2.965074 -0.923105 3.622486 8 6 0 -2.508762 -2.160614 4.093431 9 6 0 -1.240366 -2.617068 3.735554 10 6 0 -0.429544 -1.845015 2.905922 11 1 0 0.565855 -2.196957 2.641056 12 1 0 -0.877155 -3.565979 4.113793 13 1 0 -3.139685 -2.754789 4.747756 14 1 0 -3.939050 -0.550306 3.920407 15 1 0 -2.507426 0.814520 2.448530 16 6 0 -0.910657 -0.342606 -0.939437 17 6 0 -2.235177 -0.783710 -0.657537 18 6 0 -3.039728 -1.246917 -1.680745 19 6 0 -2.561638 -1.283486 -2.998581 20 6 0 -1.265807 -0.849363 -3.306243 21 6 0 -0.449643 -0.374416 -2.293887 22 1 0 0.550572 -0.028651 -2.522420 23 1 0 -0.903454 -0.875977 -4.328128 24 1 0 -3.204852 -1.648886 -3.792605 25 1 0 -4.048452 -1.583273 -1.463496 26 1 0 -2.613338 -0.763379 0.350920 27 1 0 1.004204 0.352203 -0.415912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467153 0.000000 3 H 2.087302 1.087933 0.000000 4 Br 2.524676 2.070065 2.559321 0.000000 5 C 2.653225 1.492867 2.139068 2.981184 0.000000 6 C 3.543311 2.570008 3.371811 3.243084 1.405098 7 C 4.802830 3.827879 4.510114 4.602968 2.425184 8 C 5.307471 4.290655 4.756707 5.509144 2.801039 9 C 4.772103 3.752272 3.983128 5.360376 2.425354 10 C 3.506532 2.452773 2.616230 4.244150 1.401593 11 H 3.516780 2.622524 2.405921 4.580317 2.159443 12 H 5.563576 4.602001 4.668640 6.323660 3.405906 13 H 6.369319 5.376299 5.819014 6.548831 3.886954 14 H 5.612537 4.711575 5.453579 5.153755 3.405948 15 H 3.600112 2.818086 3.714743 2.757637 2.162870 16 C 1.411497 2.636478 3.421247 3.486996 3.344562 17 C 2.525287 3.243214 4.209799 4.078071 3.335328 18 C 3.757927 4.612726 5.547238 5.351158 4.645053 19 C 4.207815 5.360020 6.177175 6.038018 5.681152 20 C 3.686811 5.050716 5.706411 5.686816 5.715573 21 C 2.402403 3.834887 4.410760 4.500037 4.714826 22 H 2.588968 4.037370 4.383113 4.594409 5.158582 23 H 4.544918 5.964343 6.526283 6.532816 6.725745 24 H 5.292580 6.432296 7.253788 7.076715 6.681184 25 H 4.655258 5.310055 6.289304 6.020367 5.072163 26 H 2.805393 3.008518 4.041086 3.860415 2.671856 27 H 1.089240 2.143174 2.272399 2.887844 3.529628 6 7 8 9 10 6 C 0.000000 7 C 1.391424 0.000000 8 C 2.418485 1.400514 0.000000 9 C 2.793645 2.420106 1.394723 0.000000 10 C 2.421265 2.791468 2.415146 1.393481 0.000000 11 H 3.408607 3.879867 3.400586 2.153336 1.088502 12 H 3.877791 3.403758 2.153510 1.084168 2.149657 13 H 3.400190 2.156800 1.085933 2.156602 3.400722 14 H 2.146482 1.084604 2.160730 3.404199 3.875833 15 H 1.085161 2.146382 3.399577 3.877844 3.405867 16 C 3.925419 5.036740 5.584698 5.209359 4.156378 17 C 3.489769 4.344051 4.954030 4.863137 4.133390 18 C 4.669214 5.313633 5.870084 5.869525 5.311148 19 C 5.895515 6.643130 7.146243 6.990907 6.302721 20 C 6.186396 7.134440 7.617052 7.260326 6.346782 21 C 5.356231 6.452281 6.944660 6.481427 5.403802 22 H 5.955139 7.135803 7.594358 7.004970 5.807469 23 H 7.250261 8.213694 8.668908 8.256384 7.314035 24 H 6.814257 7.454384 7.933220 7.840266 7.253348 25 H 4.851502 5.241826 5.795119 5.998683 5.679508 26 H 2.538099 3.294295 3.996198 4.095969 3.530854 27 H 4.527299 5.804330 6.244146 5.575782 4.232963 11 12 13 14 15 11 H 0.000000 12 H 2.474965 0.000000 13 H 4.298883 2.485755 0.000000 14 H 4.964109 4.301963 2.486612 0.000000 15 H 4.307102 4.961820 4.292571 2.465506 0.000000 16 C 4.294023 5.993862 6.567447 5.729955 3.920068 17 C 4.552336 5.687779 5.824129 4.890320 3.503728 18 C 5.707957 6.605410 6.603734 5.715501 4.645835 19 C 6.513152 7.657227 7.905986 7.092758 5.837430 20 C 6.367209 7.911256 8.485810 7.711039 6.117804 21 C 5.357850 7.171276 7.904887 7.129120 5.304579 22 H 5.600292 7.654437 8.596819 7.870124 5.896833 23 H 7.243852 8.860182 9.534272 8.795410 7.166143 24 H 7.477340 8.461947 8.611913 7.825374 6.745853 25 H 6.206109 6.715236 6.385763 5.483192 4.840260 26 H 4.172186 5.002810 4.855402 3.813680 2.626966 27 H 4.004425 6.277730 7.313596 6.637315 4.555251 16 17 18 19 20 16 C 0.000000 17 C 1.424216 0.000000 18 C 2.429046 1.381601 0.000000 19 C 2.801976 2.415956 1.402355 0.000000 20 C 2.446366 2.821282 2.438665 1.400820 0.000000 21 C 1.431112 2.456276 2.801025 2.404896 1.384399 22 H 2.177061 3.436320 3.883664 3.389276 2.141769 23 H 3.430418 3.905796 3.421973 2.164101 1.084554 24 H 3.887193 3.393738 2.156107 1.085226 2.153063 25 H 3.414623 2.139355 1.085290 2.158002 3.417229 26 H 2.177428 1.077220 2.131497 3.390036 3.898470 27 H 2.103219 3.441260 4.528839 4.696902 3.866616 21 22 23 24 25 21 C 0.000000 22 H 1.082687 0.000000 23 H 2.143745 2.468346 0.000000 24 H 3.385499 4.282725 2.486082 0.000000 25 H 3.886168 4.968821 4.312470 2.478047 0.000000 26 H 3.439167 4.336615 4.982958 4.278178 2.454360 27 H 2.483634 2.188198 4.522502 5.755221 5.511155 26 27 26 H 0.000000 27 H 3.862533 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 0.837010 0.760217 0.964181 2 6 0 -0.628846 0.800607 0.917583 3 1 0 -0.994058 1.246288 1.840397 4 35 0 -0.521367 2.396464 -0.396517 5 6 0 -1.550071 -0.273237 0.441289 6 6 0 -1.902061 -0.494360 -0.900914 7 6 0 -2.760635 -1.535983 -1.238451 8 6 0 -3.274218 -2.373018 -0.239930 9 6 0 -2.946763 -2.144698 1.096444 10 6 0 -2.105167 -1.087792 1.437699 11 1 0 -1.863980 -0.902867 2.482912 12 1 0 -3.357861 -2.779573 1.873200 13 1 0 -3.937651 -3.189549 -0.508971 14 1 0 -3.034517 -1.691522 -2.276315 15 1 0 -1.541472 0.175897 -1.674417 16 6 0 1.789264 -0.098688 0.374420 17 6 0 1.511711 -1.134782 -0.562525 18 6 0 2.531102 -1.956596 -1.003301 19 6 0 3.840884 -1.775944 -0.535931 20 6 0 4.144353 -0.760676 0.380276 21 6 0 3.136007 0.076886 0.825573 22 1 0 3.361627 0.869975 1.527226 23 1 0 5.160155 -0.623247 0.734561 24 1 0 4.632016 -2.428227 -0.891392 25 1 0 2.317152 -2.745977 -1.716714 26 1 0 0.509351 -1.285786 -0.927046 27 1 0 1.261653 1.466739 1.676185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5338135 0.3596155 0.2502065 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 1212.3429331548 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= 4.49D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.003355 -0.004154 0.002498 Ang= -0.68 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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 539 479. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1290 465. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -3112.21124198 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.004132046 -0.010256262 -0.012657085 2 6 -0.000588593 0.012112464 0.006265468 3 1 0.001417558 0.001906596 0.001295657 4 35 0.004689982 -0.002762246 -0.000208511 5 6 -0.005252870 -0.002385062 0.000344139 6 6 0.002016347 0.001918961 -0.001054479 7 6 0.001700092 -0.004061424 0.000826644 8 6 -0.002213619 0.001870382 -0.000254416 9 6 -0.001326773 0.000139881 0.000993487 10 6 0.002584175 -0.001714062 -0.001809930 11 1 -0.001148024 -0.000151113 0.000392168 12 1 0.000810308 -0.000822721 0.000223882 13 1 0.000366327 -0.000207189 0.000245026 14 1 -0.000593369 0.000296262 0.000115845 15 1 -0.000134891 -0.000834843 -0.001387365 16 6 0.004965048 0.002550365 0.001540695 17 6 -0.001124851 -0.002182166 -0.001278918 18 6 -0.002281560 0.000271284 0.003233425 19 6 0.001587891 0.000419704 -0.002035262 20 6 0.002330093 0.001238022 0.000806637 21 6 -0.003287153 -0.000077589 -0.001653649 22 1 0.001780118 0.000506264 -0.000088791 23 1 -0.000408438 -0.000300423 0.000037777 24 1 -0.000382746 -0.000294753 -0.000056137 25 1 0.000479604 0.000144891 -0.000027557 26 1 -0.000704587 0.000192551 0.003447460 27 1 -0.001148025 0.002482226 0.002743788 ------------------------------------------------------------------- Cartesian Forces: Max 0.012657085 RMS 0.002970978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010174027 RMS 0.001888477 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.26D-03 DEPred=-1.89D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 1.4270D+00 8.8019D-01 Trust test= 1.19D+00 RLast= 2.93D-01 DXMaxT set to 8.80D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.01273 0.01606 0.01805 0.01879 Eigenvalues --- 0.02000 0.02009 0.02045 0.02049 0.02063 Eigenvalues --- 0.02091 0.02120 0.02135 0.02138 0.02140 Eigenvalues --- 0.02150 0.02155 0.02159 0.02203 0.02205 Eigenvalues --- 0.02493 0.02616 0.04429 0.05839 0.11271 Eigenvalues --- 0.13470 0.14896 0.15832 0.15962 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16211 0.19557 0.21909 Eigenvalues --- 0.21991 0.22000 0.22006 0.22582 0.23522 Eigenvalues --- 0.23721 0.25123 0.31773 0.32908 0.34879 Eigenvalues --- 0.35003 0.35112 0.35178 0.35232 0.35291 Eigenvalues --- 0.35397 0.35462 0.35466 0.35538 0.35559 Eigenvalues --- 0.36458 0.39461 0.40096 0.41060 0.41351 Eigenvalues --- 0.41788 0.43359 0.44684 0.44775 0.45833 Eigenvalues --- 0.46253 0.46430 0.46842 0.48293 0.61812 RFO step: Lambda=-3.01951804D-03 EMin= 6.25808246D-03 Quartic linear search produced a step of 0.40629. Iteration 1 RMS(Cart)= 0.06720584 RMS(Int)= 0.00145864 Iteration 2 RMS(Cart)= 0.00261283 RMS(Int)= 0.00039171 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00039170 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77252 0.00575 0.01157 0.01315 0.02466 2.79718 R2 4.77095 0.00060 0.02536 0.08583 0.11107 4.88202 R3 2.66734 -0.00537 -0.00200 -0.01491 -0.01691 2.65043 R4 2.05837 -0.00148 -0.00125 -0.00361 -0.00486 2.05351 R5 2.05589 0.00161 0.00235 0.00401 0.00635 2.06225 R6 3.91186 -0.00403 -0.00597 -0.03857 -0.04435 3.86750 R7 2.82111 0.00403 0.00944 0.01931 0.02874 2.84985 R8 2.65525 -0.00207 0.00089 -0.00269 -0.00176 2.65349 R9 2.64863 0.00221 0.00084 0.00373 0.00456 2.65319 R10 2.62941 0.00205 0.00153 0.00350 0.00509 2.63449 R11 2.05066 -0.00029 -0.00070 -0.00404 -0.00474 2.04592 R12 2.64659 -0.00186 -0.00084 -0.00396 -0.00478 2.64180 R13 2.04960 0.00067 0.00049 0.00174 0.00222 2.05183 R14 2.63564 0.00031 -0.00102 0.00014 -0.00092 2.63472 R15 2.05212 0.00005 0.00012 0.00006 0.00018 2.05230 R16 2.63330 0.00148 0.00208 0.00234 0.00436 2.63765 R17 2.04878 0.00107 0.00097 0.00244 0.00341 2.05219 R18 2.05697 -0.00110 -0.00096 -0.00202 -0.00297 2.05400 R19 2.69138 0.00224 0.00356 0.00762 0.01119 2.70257 R20 2.70441 0.00015 0.00104 0.00378 0.00483 2.70923 R21 2.61085 -0.00095 -0.00017 -0.00204 -0.00221 2.60864 R22 2.03565 0.00348 0.00065 0.00768 0.00834 2.04399 R23 2.65007 0.00319 0.00145 0.00603 0.00748 2.65755 R24 2.05090 -0.00050 -0.00029 -0.00129 -0.00158 2.04932 R25 2.64717 0.00112 0.00104 0.00301 0.00405 2.65122 R26 2.05078 0.00037 0.00036 0.00085 0.00121 2.05199 R27 2.61614 -0.00176 -0.00205 -0.00491 -0.00696 2.60917 R28 2.04951 -0.00016 -0.00017 -0.00050 -0.00067 2.04884 R29 2.04598 0.00182 0.00184 0.00389 0.00573 2.05171 A1 2.31519 -0.00476 0.00928 -0.00953 -0.00080 2.31439 A2 1.97405 0.00111 0.00049 -0.00213 -0.00390 1.97015 A3 2.13195 0.00246 0.00954 0.02038 0.02905 2.16101 A4 1.71295 -0.00383 -0.01444 -0.04596 -0.05869 1.65426 A5 1.98757 0.00382 -0.00703 0.01885 0.01065 1.99822 A6 1.89624 0.00469 -0.00012 0.00305 0.00114 1.89738 A7 2.22291 -0.01017 0.00125 -0.04579 -0.04539 2.17752 A8 1.81324 -0.00520 -0.00631 -0.02493 -0.03166 1.78158 A9 1.93708 0.00286 -0.00745 -0.00404 -0.01267 1.92441 A10 1.96497 0.00768 0.00467 0.03746 0.04361 2.00858 A11 2.18041 -0.00006 0.00521 0.00823 0.01337 2.19378 A12 2.02152 0.00005 -0.00233 -0.00672 -0.00912 2.01240 A13 2.08107 0.00002 -0.00294 -0.00108 -0.00407 2.07701 A14 2.09915 -0.00051 0.00065 -0.00178 -0.00139 2.09776 A15 2.09492 -0.00023 -0.00091 0.00087 -0.00044 2.09448 A16 2.08806 0.00076 0.00087 0.00241 0.00288 2.09095 A17 2.09524 0.00133 0.00172 0.00512 0.00690 2.10214 A18 2.08898 -0.00077 -0.00024 -0.00323 -0.00350 2.08548 A19 2.09894 -0.00056 -0.00148 -0.00188 -0.00339 2.09555 A20 2.09348 -0.00048 -0.00148 -0.00269 -0.00422 2.08925 A21 2.09069 0.00066 0.00124 0.00321 0.00446 2.09515 A22 2.09892 -0.00018 0.00024 -0.00040 -0.00015 2.09877 A23 2.09510 -0.00004 0.00027 0.00021 0.00035 2.09545 A24 2.09624 0.00051 -0.00032 0.00283 0.00255 2.09879 A25 2.09174 -0.00047 0.00007 -0.00296 -0.00284 2.08890 A26 2.10121 -0.00030 0.00198 0.00159 0.00344 2.10465 A27 2.08996 0.00067 -0.00083 0.00209 0.00126 2.09122 A28 2.09189 -0.00037 -0.00106 -0.00352 -0.00458 2.08732 A29 2.19701 -0.00414 0.00478 -0.01292 -0.00821 2.18879 A30 2.01362 0.00266 -0.00373 0.01145 0.00765 2.02127 A31 2.07149 0.00149 -0.00087 0.00218 0.00126 2.07274 A32 2.09303 -0.00073 -0.00006 -0.00122 -0.00128 2.09175 A33 2.10126 -0.00020 0.00121 -0.00402 -0.00284 2.09842 A34 2.08888 0.00093 -0.00115 0.00530 0.00412 2.09301 A35 2.10154 -0.00110 -0.00064 -0.00341 -0.00404 2.09750 A36 2.09083 0.00048 0.00022 0.00209 0.00231 2.09313 A37 2.09082 0.00062 0.00042 0.00132 0.00174 2.09255 A38 2.11026 0.00090 0.00084 0.00445 0.00529 2.11556 A39 2.08781 -0.00075 -0.00045 -0.00341 -0.00386 2.08395 A40 2.08510 -0.00015 -0.00039 -0.00104 -0.00142 2.08368 A41 2.08412 -0.00011 -0.00040 -0.00137 -0.00179 2.08233 A42 2.10412 -0.00042 -0.00029 -0.00299 -0.00328 2.10084 A43 2.09492 0.00053 0.00070 0.00440 0.00510 2.10002 A44 2.10575 -0.00045 0.00116 -0.00045 0.00070 2.10645 A45 2.08320 -0.00006 -0.00172 -0.00222 -0.00395 2.07925 A46 2.09422 0.00051 0.00056 0.00271 0.00326 2.09748 D1 2.64748 0.00043 0.00136 0.00572 0.00679 2.65427 D2 0.25362 0.00166 0.01360 0.06898 0.08191 0.33553 D3 -0.36280 -0.00167 -0.02075 -0.06947 -0.09055 -0.45336 D4 -2.75666 -0.00044 -0.00850 -0.00621 -0.01544 -2.77210 D5 0.10499 -0.00197 -0.03429 -0.09176 -0.12637 -0.02138 D6 -2.98605 -0.00226 -0.03814 -0.10852 -0.14697 -3.13303 D7 -1.11846 0.00008 -0.03088 -0.04906 -0.07972 -1.19818 D8 2.07368 -0.00021 -0.03473 -0.06583 -0.10033 1.97335 D9 3.11450 -0.00001 -0.01141 -0.01734 -0.02867 3.08583 D10 0.02346 -0.00031 -0.01526 -0.03411 -0.04927 -0.02582 D11 -1.46136 0.00026 -0.04218 -0.02941 -0.07133 -1.53270 D12 1.70081 -0.00024 -0.03812 -0.05424 -0.09212 1.60869 D13 2.44180 0.00106 -0.03221 0.03317 0.00036 2.44216 D14 -0.67921 0.00056 -0.02815 0.00834 -0.02042 -0.69964 D15 0.41758 0.00089 -0.02241 0.04345 0.02140 0.43899 D16 -2.70343 0.00038 -0.01834 0.01862 0.00062 -2.70281 D17 3.12946 -0.00020 0.00413 -0.00291 0.00115 3.13061 D18 -0.06183 0.00053 0.01531 0.03227 0.04747 -0.01436 D19 -0.03336 0.00033 -0.00006 0.02265 0.02259 -0.01077 D20 3.05854 0.00105 0.01113 0.05783 0.06891 3.12744 D21 -3.10836 -0.00015 -0.00731 -0.00827 -0.01572 -3.12408 D22 0.01589 0.00015 -0.00312 0.00190 -0.00130 0.01458 D23 0.05257 -0.00062 -0.00354 -0.03173 -0.03525 0.01733 D24 -3.10637 -0.00032 0.00064 -0.02156 -0.02083 -3.12720 D25 -0.00435 0.00015 0.00335 0.00040 0.00372 -0.00063 D26 3.13014 0.00011 0.00226 0.00305 0.00531 3.13545 D27 -3.09645 -0.00054 -0.00771 -0.03460 -0.04240 -3.13885 D28 0.03804 -0.00058 -0.00880 -0.03195 -0.04082 -0.00277 D29 0.02341 -0.00034 -0.00302 -0.01468 -0.01771 0.00570 D30 -3.13309 -0.00024 -0.00290 -0.00611 -0.00899 3.14111 D31 -3.11105 -0.00030 -0.00192 -0.01734 -0.01931 -3.13035 D32 0.01564 -0.00020 -0.00181 -0.00877 -0.01058 0.00506 D33 -0.00430 0.00007 -0.00059 0.00568 0.00512 0.00082 D34 3.12139 0.00015 0.00050 0.01080 0.01133 3.13272 D35 -3.13092 -0.00004 -0.00071 -0.00296 -0.00367 -3.13459 D36 -0.00523 0.00004 0.00038 0.00216 0.00255 -0.00268 D37 -0.03396 0.00044 0.00381 0.01771 0.02152 -0.01244 D38 3.12500 0.00013 -0.00039 0.00747 0.00708 3.13208 D39 3.12349 0.00035 0.00272 0.01255 0.01529 3.13878 D40 -0.00073 0.00004 -0.00147 0.00231 0.00085 0.00012 D41 -3.07472 -0.00049 -0.00568 -0.02676 -0.03237 -3.10709 D42 0.06145 -0.00030 -0.00769 -0.01464 -0.02230 0.03915 D43 0.01481 -0.00016 -0.00180 -0.00927 -0.01105 0.00376 D44 -3.13221 0.00003 -0.00380 0.00285 -0.00099 -3.13319 D45 3.07290 0.00014 0.00532 0.02641 0.03179 3.10469 D46 -0.06145 0.00020 0.00561 0.01934 0.02503 -0.03643 D47 -0.02201 0.00004 0.00154 0.01142 0.01295 -0.00906 D48 3.12682 0.00010 0.00184 0.00434 0.00618 3.13300 D49 -0.00232 0.00017 0.00090 0.00407 0.00497 0.00266 D50 3.14076 0.00006 -0.00134 0.00292 0.00158 -3.14084 D51 -3.13852 -0.00001 0.00289 -0.00793 -0.00504 3.13962 D52 0.00456 -0.00012 0.00064 -0.00908 -0.00844 -0.00388 D53 -0.00364 -0.00006 0.00026 -0.00072 -0.00047 -0.00412 D54 -3.14058 -0.00016 -0.00133 -0.00303 -0.00437 3.13824 D55 3.13646 0.00005 0.00251 0.00042 0.00292 3.13938 D56 -0.00047 -0.00005 0.00091 -0.00189 -0.00097 -0.00144 D57 -0.00345 -0.00005 -0.00051 0.00280 0.00229 -0.00115 D58 -3.13676 -0.00011 -0.00158 -0.00285 -0.00439 -3.14116 D59 3.13350 0.00005 0.00109 0.00510 0.00618 3.13967 D60 0.00018 -0.00001 0.00002 -0.00055 -0.00051 -0.00033 D61 0.01635 0.00004 -0.00040 -0.00824 -0.00862 0.00773 D62 -3.13253 -0.00002 -0.00071 -0.00114 -0.00181 -3.13434 D63 -3.13348 0.00010 0.00066 -0.00265 -0.00198 -3.13545 D64 0.00083 0.00004 0.00035 0.00445 0.00483 0.00566 Item Value Threshold Converged? Maximum Force 0.010174 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.290562 0.001800 NO RMS Displacement 0.067055 0.001200 NO Predicted change in Energy=-1.759510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079641 0.037932 0.012299 2 6 0 0.056192 0.144918 1.488446 3 1 0 1.075613 0.039331 1.863356 4 35 0 -0.172801 2.178018 1.437269 5 6 0 -0.909351 -0.584748 2.388231 6 6 0 -2.181481 -0.126988 2.767478 7 6 0 -2.987619 -0.904443 3.597694 8 6 0 -2.539738 -2.145453 4.059917 9 6 0 -1.275376 -2.604198 3.692717 10 6 0 -0.461529 -1.825922 2.868000 11 1 0 0.526318 -2.186919 2.593677 12 1 0 -0.915262 -3.563156 4.053349 13 1 0 -3.172934 -2.745552 4.706756 14 1 0 -3.967007 -0.536811 3.888497 15 1 0 -2.537700 0.833660 2.417619 16 6 0 -0.871773 -0.393413 -0.923594 17 6 0 -2.177231 -0.886689 -0.610939 18 6 0 -3.008736 -1.320168 -1.623997 19 6 0 -2.574117 -1.280757 -2.960885 20 6 0 -1.299561 -0.800410 -3.297156 21 6 0 -0.458379 -0.357401 -2.295893 22 1 0 0.528401 0.023455 -2.540834 23 1 0 -0.978642 -0.775770 -4.332481 24 1 0 -3.237368 -1.627798 -3.747503 25 1 0 -3.999163 -1.693805 -1.388434 26 1 0 -2.516444 -0.917138 0.415674 27 1 0 1.035001 0.327224 -0.417173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480205 0.000000 3 H 2.101993 1.091295 0.000000 4 Br 2.583454 2.046595 2.512781 0.000000 5 C 2.647808 1.508078 2.145938 3.013255 0.000000 6 C 3.568036 2.591724 3.384340 3.334262 1.404167 7 C 4.811571 3.849010 4.517577 4.700235 2.425738 8 C 5.292591 4.312437 4.761189 5.583285 2.808647 9 C 4.728890 3.766899 3.982708 5.401139 2.431839 10 C 3.452802 2.460776 2.617496 4.261677 1.404008 11 H 3.437004 2.622979 2.406509 4.569324 2.161090 12 H 5.503431 4.612187 4.662356 6.352653 3.412268 13 H 6.353342 5.398110 5.821568 6.628113 3.894668 14 H 5.632993 4.734040 5.464537 5.270182 3.406224 15 H 3.642694 2.840071 3.740882 2.891562 2.159690 16 C 1.402549 2.639859 3.427341 3.560125 3.317560 17 C 2.517304 3.234163 4.190542 4.195870 3.270123 18 C 3.749663 4.607338 5.540016 5.445290 4.587617 19 C 4.197761 5.361681 6.191645 6.088777 5.645256 20 C 3.682053 5.062974 5.742605 5.705735 5.702842 21 C 2.402812 3.852056 4.450829 4.521770 4.711271 22 H 2.592313 4.058674 4.438084 4.578115 5.170370 23 H 4.545238 5.983456 6.578202 6.531788 6.723783 24 H 5.283306 6.434690 7.270686 7.124442 6.644911 25 H 4.647323 5.301250 6.271464 6.133242 5.004013 26 H 2.795447 2.982827 3.989171 4.014512 2.565971 27 H 1.086669 2.150044 2.298988 2.884992 3.533057 6 7 8 9 10 6 C 0.000000 7 C 1.394115 0.000000 8 C 2.423417 1.397982 0.000000 9 C 2.795293 2.414534 1.394235 0.000000 10 C 2.419652 2.786164 2.416964 1.395786 0.000000 11 H 3.406714 3.873054 3.398864 2.151305 1.086928 12 H 3.881241 3.401624 2.156119 1.085974 2.151490 13 H 3.405974 2.157323 1.086028 2.156150 3.402713 14 H 2.147730 1.085781 2.157362 3.399602 3.871899 15 H 1.082653 2.148489 3.401803 3.877912 3.403925 16 C 3.925599 5.017968 5.539597 5.134277 4.073889 17 C 3.462782 4.285982 4.851061 4.720660 3.991091 18 C 4.625265 5.238257 5.762633 5.737658 5.188650 19 C 5.856576 6.582367 7.073934 6.907144 6.223836 20 C 6.165312 7.099249 7.581142 7.218904 6.305801 21 C 5.353494 6.436667 6.922825 6.448181 5.368646 22 H 5.961902 7.134769 7.595233 7.001096 5.801349 23 H 7.230294 8.181701 8.645542 8.236201 7.295009 24 H 6.768479 7.384954 7.855601 7.756265 7.177006 25 H 4.799009 5.148572 5.658484 5.836603 5.536203 26 H 2.503501 3.216740 3.845752 3.889143 3.326028 27 H 4.549073 5.815294 6.239970 5.551782 4.203333 11 12 13 14 15 11 H 0.000000 12 H 2.470389 0.000000 13 H 4.296701 2.488474 0.000000 14 H 4.958769 4.301057 2.485686 0.000000 15 H 4.306170 4.963861 4.295862 2.466697 0.000000 16 C 4.188379 5.900773 6.521407 5.723396 3.929978 17 C 4.389686 5.523733 5.720549 4.854961 3.501672 18 C 5.571054 6.453363 6.491311 5.649737 4.603859 19 C 6.425495 7.560465 7.829235 7.029056 5.779307 20 C 6.321247 7.861958 8.447231 7.669314 6.071395 21 C 5.312689 7.127306 7.880937 7.112619 5.287665 22 H 5.590078 7.644030 8.596212 7.865043 5.885888 23 H 7.226888 8.837176 9.508037 8.750538 7.112298 24 H 7.395169 8.366068 8.528073 7.747976 6.675107 25 H 6.048169 6.528241 6.240206 5.402377 4.796874 26 H 3.951511 4.774712 4.710357 3.782761 2.659611 27 H 3.955364 6.238923 7.307758 6.656234 4.588760 16 17 18 19 20 16 C 0.000000 17 C 1.430138 0.000000 18 C 2.432294 1.380432 0.000000 19 C 2.799270 2.415586 1.406313 0.000000 20 C 2.445904 2.827280 2.447630 1.402963 0.000000 21 C 1.433665 2.464482 2.807612 2.402322 1.380715 22 H 2.179388 3.445766 3.893232 3.391612 2.142947 23 H 3.431928 3.911367 3.428343 2.163754 1.084201 24 H 3.885127 3.392811 2.157820 1.085867 2.154641 25 H 3.418723 2.139012 1.084454 2.161936 3.424796 26 H 2.184690 1.081632 2.136597 3.396571 3.908906 27 H 2.100373 3.439414 4.530136 4.699128 3.875054 21 22 23 24 25 21 C 0.000000 22 H 1.085718 0.000000 23 H 2.143221 2.473851 0.000000 24 H 3.382878 4.285290 2.483948 0.000000 25 H 3.891865 4.977535 4.316683 2.479898 0.000000 26 H 3.449860 4.347038 4.992975 4.284486 2.460991 27 H 2.495693 2.204281 4.538831 5.759023 5.510963 26 27 26 H 0.000000 27 H 3.854197 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 0.833156 0.752413 0.971131 2 6 0 -0.640482 0.841351 0.863960 3 1 0 -1.032144 1.284010 1.781336 4 35 0 -0.551859 2.458130 -0.387728 5 6 0 -1.537991 -0.278141 0.399722 6 6 0 -1.890658 -0.546525 -0.932675 7 6 0 -2.721774 -1.624359 -1.234462 8 6 0 -3.211303 -2.448104 -0.216543 9 6 0 -2.870582 -2.184522 1.109476 10 6 0 -2.045064 -1.101941 1.417302 11 1 0 -1.791469 -0.898123 2.454395 12 1 0 -3.252520 -2.813729 1.907950 13 1 0 -3.858673 -3.285718 -0.458970 14 1 0 -2.991859 -1.818001 -2.268134 15 1 0 -1.519519 0.086223 -1.728930 16 6 0 1.775657 -0.117115 0.403015 17 6 0 1.474120 -1.215457 -0.461864 18 6 0 2.491958 -2.024936 -0.924834 19 6 0 3.822745 -1.774021 -0.545672 20 6 0 4.148133 -0.702954 0.300049 21 6 0 3.142103 0.119621 0.766578 22 1 0 3.378773 0.956614 1.416356 23 1 0 5.178865 -0.521808 0.583367 24 1 0 4.613159 -2.420651 -0.914754 25 1 0 2.264840 -2.857724 -1.581281 26 1 0 0.452270 -1.411137 -0.757598 27 1 0 1.253241 1.493644 1.645634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5154303 0.3670743 0.2476792 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 1208.4491075281 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= 4.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 0.003876 -0.002183 -0.004638 Ang= 0.74 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= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 162. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1400 162. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 162. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-13 for 1473 1429. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -3112.21294948 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.003395391 -0.003818104 -0.004336598 2 6 -0.001086948 0.003672522 0.003257866 3 1 -0.000500386 0.000234442 -0.000588535 4 35 -0.000515844 -0.003418940 0.001208730 5 6 -0.000908919 -0.001489788 -0.000942192 6 6 0.003083069 0.000138667 -0.002092749 7 6 -0.000093495 -0.000717063 0.000361868 8 6 -0.001041099 0.001024299 -0.000232778 9 6 0.000763984 -0.000201898 -0.000703833 10 6 0.001046774 -0.000205558 0.000820132 11 1 -0.000046086 -0.000136509 0.000226737 12 1 0.000231485 0.000147763 -0.000232967 13 1 0.000162294 0.000077762 0.000102155 14 1 0.000012430 0.000205985 -0.000195364 15 1 0.000143265 0.002300923 -0.000252669 16 6 0.001658856 0.000768989 0.001500275 17 6 -0.001139676 -0.000019700 0.000216806 18 6 0.000014923 0.000269915 0.000779737 19 6 0.000390147 0.000137339 -0.000260142 20 6 0.000001660 0.000133810 0.000133914 21 6 0.000414326 0.000006932 -0.000342558 22 1 -0.000125125 -0.000271367 0.000303609 23 1 -0.000231422 -0.000005618 -0.000081100 24 1 -0.000064343 -0.000076129 0.000152134 25 1 0.000039339 -0.000056593 -0.000150606 26 1 0.000542641 -0.000376002 -0.000119089 27 1 0.000643540 0.001673920 0.001467217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336598 RMS 0.001256501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006557685 RMS 0.001101686 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.71D-03 DEPred=-1.76D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.4803D+00 1.0914D+00 Trust test= 9.70D-01 RLast= 3.64D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.01277 0.01648 0.01794 0.01878 Eigenvalues --- 0.02008 0.02022 0.02048 0.02058 0.02065 Eigenvalues --- 0.02118 0.02123 0.02135 0.02139 0.02150 Eigenvalues --- 0.02153 0.02156 0.02170 0.02202 0.02211 Eigenvalues --- 0.02302 0.02699 0.04571 0.05949 0.10662 Eigenvalues --- 0.13905 0.14590 0.15450 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16073 0.16204 0.18987 0.21992 Eigenvalues --- 0.21998 0.22006 0.22038 0.23289 0.23629 Eigenvalues --- 0.24455 0.27571 0.30863 0.34227 0.34879 Eigenvalues --- 0.35018 0.35126 0.35184 0.35233 0.35291 Eigenvalues --- 0.35428 0.35463 0.35533 0.35558 0.36175 Eigenvalues --- 0.36703 0.39474 0.40101 0.41059 0.41304 Eigenvalues --- 0.42190 0.43413 0.44746 0.44803 0.45854 Eigenvalues --- 0.46250 0.46422 0.46933 0.48271 0.58428 RFO step: Lambda=-9.24384078D-04 EMin= 5.45219597D-03 Quartic linear search produced a step of 0.01676. Iteration 1 RMS(Cart)= 0.07520287 RMS(Int)= 0.00139915 Iteration 2 RMS(Cart)= 0.00243245 RMS(Int)= 0.00010208 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00010207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79718 -0.00015 0.00041 0.00630 0.00680 2.80398 R2 4.88202 0.00101 0.00186 0.06610 0.06775 4.94977 R3 2.65043 -0.00261 -0.00028 -0.01089 -0.01118 2.63926 R4 2.05351 0.00043 -0.00008 0.00056 0.00048 2.05399 R5 2.06225 -0.00069 0.00011 -0.00037 -0.00026 2.06199 R6 3.86750 -0.00393 -0.00074 -0.03645 -0.03698 3.83052 R7 2.84985 -0.00457 0.00048 -0.00277 -0.00229 2.84757 R8 2.65349 -0.00318 -0.00003 -0.00592 -0.00594 2.64755 R9 2.65319 -0.00013 0.00008 -0.00075 -0.00067 2.65252 R10 2.63449 -0.00010 0.00009 0.00045 0.00053 2.63503 R11 2.04592 0.00208 -0.00008 0.00411 0.00403 2.04994 R12 2.64180 -0.00016 -0.00008 -0.00060 -0.00068 2.64112 R13 2.05183 0.00001 0.00004 0.00030 0.00033 2.05216 R14 2.63472 0.00151 -0.00002 0.00256 0.00254 2.63726 R15 2.05230 -0.00008 0.00000 -0.00015 -0.00015 2.05214 R16 2.63765 -0.00075 0.00007 -0.00051 -0.00044 2.63721 R17 2.05219 -0.00013 0.00006 0.00005 0.00010 2.05230 R18 2.05400 -0.00006 -0.00005 -0.00025 -0.00030 2.05370 R19 2.70257 0.00036 0.00019 0.00500 0.00518 2.70775 R20 2.70923 -0.00004 0.00008 0.00304 0.00312 2.71235 R21 2.60864 -0.00066 -0.00004 -0.00187 -0.00190 2.60673 R22 2.04399 -0.00027 0.00014 -0.00058 -0.00044 2.04354 R23 2.65755 0.00025 0.00013 0.00110 0.00123 2.65877 R24 2.04932 -0.00005 -0.00003 -0.00032 -0.00034 2.04898 R25 2.65122 0.00001 0.00007 0.00156 0.00163 2.65285 R26 2.05199 -0.00005 0.00002 0.00003 0.00005 2.05204 R27 2.60917 0.00003 -0.00012 -0.00231 -0.00243 2.60675 R28 2.04884 0.00001 -0.00001 -0.00014 -0.00015 2.04870 R29 2.05171 -0.00028 0.00010 -0.00015 -0.00005 2.05166 A1 2.31439 0.00009 -0.00001 0.00297 0.00284 2.31722 A2 1.97015 -0.00189 -0.00007 -0.00923 -0.00995 1.96020 A3 2.16101 0.00008 0.00049 0.01995 0.02022 2.18123 A4 1.65426 -0.00026 -0.00098 -0.03133 -0.03184 1.62242 A5 1.99822 0.00182 0.00018 0.00757 0.00741 2.00563 A6 1.89738 0.00030 0.00002 -0.00194 -0.00211 1.89528 A7 2.17752 -0.00187 -0.00076 -0.01711 -0.01803 2.15949 A8 1.78158 0.00032 -0.00053 -0.00116 -0.00194 1.77964 A9 1.92441 0.00170 -0.00021 0.00300 0.00269 1.92710 A10 2.00858 -0.00220 0.00073 -0.01831 -0.01744 1.99113 A11 2.19378 -0.00656 0.00022 -0.02008 -0.01988 2.17389 A12 2.01240 0.00393 -0.00015 0.01237 0.01218 2.02459 A13 2.07701 0.00262 -0.00007 0.00772 0.00762 2.08463 A14 2.09776 -0.00064 -0.00002 -0.00311 -0.00314 2.09462 A15 2.09448 -0.00025 -0.00001 -0.00233 -0.00235 2.09213 A16 2.09095 0.00089 0.00005 0.00545 0.00550 2.09644 A17 2.10214 -0.00045 0.00012 -0.00070 -0.00059 2.10155 A18 2.08548 -0.00006 -0.00006 -0.00096 -0.00102 2.08446 A19 2.09555 0.00051 -0.00006 0.00166 0.00160 2.09715 A20 2.08925 0.00032 -0.00007 0.00124 0.00115 2.09041 A21 2.09515 -0.00010 0.00007 -0.00031 -0.00024 2.09491 A22 2.09877 -0.00023 -0.00000 -0.00096 -0.00096 2.09781 A23 2.09545 -0.00022 0.00001 -0.00004 -0.00004 2.09541 A24 2.09879 0.00045 0.00004 0.00191 0.00196 2.10075 A25 2.08890 -0.00023 -0.00005 -0.00189 -0.00194 2.08697 A26 2.10465 -0.00163 0.00006 -0.00524 -0.00518 2.09947 A27 2.09122 0.00106 0.00002 0.00415 0.00416 2.09538 A28 2.08732 0.00057 -0.00008 0.00108 0.00100 2.08831 A29 2.18879 -0.00109 -0.00014 -0.00267 -0.00281 2.18599 A30 2.02127 0.00069 0.00013 0.00290 0.00303 2.02430 A31 2.07274 0.00040 0.00002 -0.00007 -0.00007 2.07268 A32 2.09175 -0.00010 -0.00002 -0.00025 -0.00028 2.09147 A33 2.09842 -0.00025 -0.00005 -0.00203 -0.00209 2.09633 A34 2.09301 0.00035 0.00007 0.00231 0.00237 2.09538 A35 2.09750 -0.00017 -0.00007 -0.00117 -0.00124 2.09626 A36 2.09313 0.00024 0.00004 0.00187 0.00190 2.09504 A37 2.09255 -0.00007 0.00003 -0.00070 -0.00068 2.09187 A38 2.11556 0.00030 0.00009 0.00246 0.00254 2.11810 A39 2.08395 -0.00032 -0.00006 -0.00190 -0.00197 2.08198 A40 2.08368 0.00002 -0.00002 -0.00055 -0.00058 2.08310 A41 2.08233 -0.00004 -0.00003 -0.00076 -0.00081 2.08152 A42 2.10084 -0.00021 -0.00005 -0.00187 -0.00192 2.09891 A43 2.10002 0.00025 0.00009 0.00264 0.00272 2.10274 A44 2.10645 -0.00038 0.00001 -0.00011 -0.00012 2.10633 A45 2.07925 -0.00004 -0.00007 -0.00270 -0.00276 2.07649 A46 2.09748 0.00043 0.00005 0.00281 0.00287 2.10035 D1 2.65427 0.00013 0.00011 -0.01684 -0.01692 2.63736 D2 0.33553 -0.00098 0.00137 -0.00041 0.00074 0.33626 D3 -0.45336 -0.00080 -0.00152 -0.06859 -0.07016 -0.52351 D4 -2.77210 -0.00191 -0.00026 -0.05215 -0.05250 -2.82460 D5 -0.02138 -0.00115 -0.00212 -0.06657 -0.06888 -0.09026 D6 -3.13303 -0.00116 -0.00246 -0.07307 -0.07572 3.07444 D7 -1.19818 0.00115 -0.00134 -0.03659 -0.03783 -1.23601 D8 1.97335 0.00114 -0.00168 -0.04309 -0.04467 1.92868 D9 3.08583 -0.00026 -0.00048 -0.01444 -0.01483 3.07100 D10 -0.02582 -0.00027 -0.00083 -0.02094 -0.02167 -0.04749 D11 -1.53270 0.00023 -0.00120 -0.06649 -0.06777 -1.60047 D12 1.60869 0.00044 -0.00154 -0.05252 -0.05420 1.55449 D13 2.44216 -0.00032 0.00001 -0.04777 -0.04779 2.39437 D14 -0.69964 -0.00012 -0.00034 -0.03380 -0.03421 -0.73385 D15 0.43899 -0.00052 0.00036 -0.03696 -0.03642 0.40257 D16 -2.70281 -0.00031 0.00001 -0.02299 -0.02284 -2.72565 D17 3.13061 -0.00007 0.00002 0.00430 0.00422 3.13483 D18 -0.01436 -0.00036 0.00080 0.00628 0.00699 -0.00737 D19 -0.01077 -0.00028 0.00038 -0.01015 -0.00979 -0.02056 D20 3.12744 -0.00057 0.00115 -0.00816 -0.00702 3.12043 D21 -3.12408 0.00017 -0.00026 -0.00156 -0.00197 -3.12605 D22 0.01458 0.00001 -0.00002 -0.00624 -0.00639 0.00820 D23 0.01733 0.00036 -0.00059 0.01141 0.01086 0.02819 D24 -3.12720 0.00019 -0.00035 0.00673 0.00645 -3.12075 D25 -0.00063 0.00004 0.00006 0.00400 0.00403 0.00339 D26 3.13545 -0.00002 0.00009 0.00172 0.00181 3.13726 D27 -3.13885 0.00034 -0.00071 0.00203 0.00126 -3.13759 D28 -0.00277 0.00027 -0.00068 -0.00024 -0.00096 -0.00373 D29 0.00570 0.00009 -0.00030 0.00100 0.00071 0.00640 D30 3.14111 -0.00007 -0.00015 -0.00496 -0.00510 3.13601 D31 -3.13035 0.00015 -0.00032 0.00330 0.00295 -3.12740 D32 0.00506 -0.00001 -0.00018 -0.00267 -0.00286 0.00220 D33 0.00082 -0.00000 0.00009 0.00026 0.00037 0.00118 D34 3.13272 -0.00009 0.00019 -0.00241 -0.00222 3.13050 D35 -3.13459 0.00016 -0.00006 0.00623 0.00618 -3.12840 D36 -0.00268 0.00007 0.00004 0.00356 0.00359 0.00091 D37 -0.01244 -0.00020 0.00036 -0.00648 -0.00612 -0.01856 D38 3.13208 -0.00004 0.00012 -0.00181 -0.00173 3.13035 D39 3.13878 -0.00011 0.00026 -0.00384 -0.00357 3.13521 D40 0.00012 0.00005 0.00001 0.00082 0.00082 0.00093 D41 -3.10709 -0.00012 -0.00054 -0.01572 -0.01625 -3.12334 D42 0.03915 -0.00032 -0.00037 -0.02452 -0.02487 0.01428 D43 0.00376 -0.00011 -0.00019 -0.00901 -0.00919 -0.00543 D44 -3.13319 -0.00030 -0.00002 -0.01780 -0.01781 3.13218 D45 3.10469 0.00014 0.00053 0.02032 0.02087 3.12556 D46 -0.03643 0.00012 0.00042 0.01534 0.01578 -0.02064 D47 -0.00906 0.00016 0.00022 0.01433 0.01455 0.00549 D48 3.13300 0.00014 0.00010 0.00936 0.00947 -3.14071 D49 0.00266 0.00001 0.00008 0.00012 0.00021 0.00286 D50 -3.14084 -0.00007 0.00003 -0.00414 -0.00412 3.13823 D51 3.13962 0.00020 -0.00008 0.00888 0.00881 -3.13475 D52 -0.00388 0.00013 -0.00014 0.00462 0.00449 0.00061 D53 -0.00412 0.00005 -0.00001 0.00392 0.00392 -0.00020 D54 3.13824 -0.00003 -0.00007 -0.00127 -0.00134 3.13690 D55 3.13938 0.00012 0.00005 0.00818 0.00823 -3.13557 D56 -0.00144 0.00004 -0.00002 0.00299 0.00297 0.00153 D57 -0.00115 0.00000 0.00004 0.00132 0.00136 0.00020 D58 -3.14116 -0.00003 -0.00007 -0.00314 -0.00320 3.13883 D59 3.13967 0.00008 0.00010 0.00651 0.00662 -3.13690 D60 -0.00033 0.00005 -0.00001 0.00205 0.00206 0.00173 D61 0.00773 -0.00011 -0.00014 -0.01049 -0.01063 -0.00290 D62 -3.13434 -0.00009 -0.00003 -0.00546 -0.00548 -3.13982 D63 -3.13545 -0.00008 -0.00003 -0.00604 -0.00606 -3.14152 D64 0.00566 -0.00006 0.00008 -0.00101 -0.00091 0.00475 Item Value Threshold Converged? Maximum Force 0.006558 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.338085 0.001800 NO RMS Displacement 0.075567 0.001200 NO Predicted change in Energy=-4.861961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088411 0.027464 0.012552 2 6 0 0.064064 0.158736 1.490334 3 1 0 1.082644 0.049587 1.866108 4 35 0 -0.171688 2.172002 1.493787 5 6 0 -0.905786 -0.575463 2.379711 6 6 0 -2.148574 -0.072351 2.786183 7 6 0 -2.976722 -0.838141 3.605987 8 6 0 -2.573881 -2.107260 4.030725 9 6 0 -1.331715 -2.607581 3.637863 10 6 0 -0.495041 -1.841710 2.824851 11 1 0 0.475289 -2.233466 2.531490 12 1 0 -1.004662 -3.588250 3.970705 13 1 0 -3.221501 -2.696242 4.673354 14 1 0 -3.936307 -0.437260 3.918711 15 1 0 -2.464392 0.913622 2.462344 16 6 0 -0.853094 -0.423828 -0.915075 17 6 0 -2.125473 -0.996929 -0.589878 18 6 0 -2.962580 -1.426484 -1.598612 19 6 0 -2.567064 -1.305591 -2.943416 20 6 0 -1.325476 -0.751364 -3.292730 21 6 0 -0.476576 -0.316946 -2.295996 22 1 0 0.487067 0.115974 -2.546389 23 1 0 -1.037667 -0.669104 -4.334710 24 1 0 -3.234610 -1.652074 -3.726680 25 1 0 -3.924803 -1.863518 -1.356180 26 1 0 -2.427606 -1.096044 0.443714 27 1 0 1.026696 0.369221 -0.416660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483801 0.000000 3 H 2.103487 1.091158 0.000000 4 Br 2.619304 2.027025 2.493314 0.000000 5 C 2.637307 1.506867 2.146702 2.978645 0.000000 6 C 3.564701 2.574566 3.361871 3.258142 1.401022 7 C 4.801780 3.836161 4.504852 4.624994 2.421060 8 C 5.271675 4.306632 4.765263 5.524371 2.802640 9 C 4.701393 3.769959 4.003597 5.365365 2.427729 10 C 3.426843 2.468869 2.642968 4.241011 1.403653 11 H 3.406836 2.641163 2.454373 4.572040 2.163187 12 H 5.471304 4.618909 4.692551 6.325304 3.408508 13 H 6.332232 5.392351 5.826308 6.565882 3.888578 14 H 5.627823 4.717541 5.444269 5.182747 3.401717 15 H 3.647404 2.812071 3.699124 2.788927 2.157187 16 C 1.396635 2.639423 3.421430 3.606282 3.298694 17 C 2.512685 3.233716 4.173617 4.266271 3.237859 18 C 3.744110 4.605984 5.526926 5.504645 4.558694 19 C 4.191221 5.359592 6.187762 6.125378 5.623932 20 C 3.678388 5.063280 5.749276 5.726085 5.690665 21 C 2.401504 3.854200 4.459666 4.544258 4.702476 22 H 2.591320 4.059051 4.453004 4.580855 5.165712 23 H 4.544442 5.985839 6.592601 6.541651 6.716369 24 H 5.276852 6.432535 7.267297 7.159492 6.623482 25 H 4.642750 5.301247 6.254410 6.204323 4.972970 26 H 2.788998 2.979649 3.956960 4.107548 2.516948 27 H 1.086922 2.146530 2.305715 2.887205 3.527974 6 7 8 9 10 6 C 0.000000 7 C 1.394397 0.000000 8 C 2.422937 1.397622 0.000000 9 C 2.796428 2.416192 1.395579 0.000000 10 C 2.422044 2.788560 2.417897 1.395554 0.000000 11 H 3.408804 3.875288 3.400158 2.151577 1.086772 12 H 3.882418 3.403695 2.158560 1.086029 2.150139 13 H 3.405494 2.156786 1.085948 2.156709 3.403054 14 H 2.147502 1.085957 2.158159 3.401921 3.874444 15 H 1.084784 2.153852 3.405516 3.881195 3.406114 16 C 3.937146 5.012131 5.500545 5.072189 4.015674 17 C 3.500453 4.284289 4.773247 4.593261 3.877157 18 C 4.660763 5.237767 5.683659 5.610292 5.082144 19 C 5.875740 6.578830 7.020069 6.821619 6.152529 20 C 6.171850 7.094114 7.551819 7.174866 6.269233 21 C 5.355739 6.430846 6.901544 6.417861 5.343063 22 H 5.951335 7.124599 7.587529 6.997906 5.800627 23 H 7.231691 8.175769 8.626051 8.210120 7.275216 24 H 6.789136 7.382208 7.798788 7.666191 7.103785 25 H 4.849994 5.154936 5.559061 5.676108 5.407844 26 H 2.571569 3.219941 3.729693 3.699772 3.156049 27 H 4.531614 5.802307 6.235090 5.555412 4.208478 11 12 13 14 15 11 H 0.000000 12 H 2.469217 0.000000 13 H 4.297441 2.490737 0.000000 14 H 4.961140 4.304181 2.486650 0.000000 15 H 4.307049 4.967174 4.300337 2.472331 0.000000 16 C 4.113174 5.823005 6.481030 5.733400 3.973917 17 C 4.246873 5.363775 5.638311 4.890780 3.616785 18 C 5.433959 6.286809 6.404442 5.689249 4.713348 19 C 6.331782 7.446926 7.770288 7.051071 5.844458 20 C 6.273828 7.804379 8.416410 7.675935 6.098376 21 C 5.280503 7.088853 7.859230 7.113845 5.301651 22 H 5.595075 7.643235 8.589919 7.853013 5.868114 23 H 7.202845 8.803546 9.488079 8.750704 7.123238 24 H 7.298360 8.244464 8.464692 7.773040 6.743889 25 H 5.883167 6.314874 6.127262 5.464323 4.942311 26 H 3.752245 4.547035 4.591378 3.845228 2.848681 27 H 3.971097 6.247956 7.304278 6.639070 4.557711 16 17 18 19 20 16 C 0.000000 17 C 1.432881 0.000000 18 C 2.433614 1.379424 0.000000 19 C 2.798100 2.414418 1.406963 0.000000 20 C 2.446154 2.829436 2.450701 1.403827 0.000000 21 C 1.435315 2.468213 2.810273 2.401398 1.379431 22 H 2.179129 3.448457 3.895835 3.392079 2.143505 23 H 3.433385 3.913382 3.430037 2.163301 1.084123 24 H 3.883983 3.391006 2.157212 1.085895 2.155083 25 H 3.420918 2.139108 1.084272 2.161956 3.426896 26 H 2.185697 1.081397 2.136933 3.396469 3.910819 27 H 2.100227 3.439846 4.531655 4.701554 3.880748 21 22 23 24 25 21 C 0.000000 22 H 1.085691 0.000000 23 H 2.143641 2.477752 0.000000 24 H 3.381741 4.286019 2.482436 0.000000 25 H 3.894279 4.979918 4.316691 2.477971 0.000000 26 H 3.452466 4.347990 4.994752 4.283994 2.463785 27 H 2.502510 2.211578 4.548718 5.761995 5.512274 26 27 26 H 0.000000 27 H 3.849604 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 0.832281 0.773729 0.975290 2 6 0 -0.646534 0.835880 0.870859 3 1 0 -1.043030 1.259652 1.794891 4 35 0 -0.677501 2.436331 -0.372695 5 6 0 -1.502071 -0.316381 0.411514 6 6 0 -1.888951 -0.538923 -0.916515 7 6 0 -2.677578 -1.643169 -1.237531 8 6 0 -3.090462 -2.531450 -0.240620 9 6 0 -2.717217 -2.307188 1.085289 10 6 0 -1.935572 -1.198636 1.413485 11 1 0 -1.657516 -1.024588 2.449567 12 1 0 -3.041249 -2.985540 1.869063 13 1 0 -3.708869 -3.386573 -0.496782 14 1 0 -2.975377 -1.804347 -2.269345 15 1 0 -1.574256 0.149548 -1.693517 16 6 0 1.787826 -0.075641 0.413070 17 6 0 1.500358 -1.232170 -0.382512 18 6 0 2.534304 -2.006898 -0.865795 19 6 0 3.867839 -1.664759 -0.575675 20 6 0 4.180407 -0.539687 0.203583 21 6 0 3.158115 0.245604 0.694566 22 1 0 3.379951 1.120653 1.297728 23 1 0 5.214257 -0.293994 0.418324 24 1 0 4.671280 -2.286466 -0.959253 25 1 0 2.320462 -2.884530 -1.465528 26 1 0 0.475486 -1.499477 -0.600699 27 1 0 1.234915 1.562217 1.605825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5178016 0.3701371 0.2481263 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 1210.6365885337 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= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999832 -0.001980 -0.004521 -0.017671 Ang= -2.10 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= 14692107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2201 1868. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2196 2119. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -3112.21340127 A.U. after 11 cycles NFock= 11 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 -0.001210990 0.001181268 -0.001680651 2 6 -0.000441339 0.000567527 0.002410757 3 1 0.000047129 -0.000572159 -0.000709837 4 35 0.000291150 -0.000158414 -0.000464576 5 6 0.000739525 -0.000726376 -0.000360505 6 6 0.000425682 -0.000118450 -0.001588315 7 6 -0.000491182 -0.000411999 0.000580878 8 6 -0.000481563 0.000782398 -0.000033527 9 6 0.000721686 0.000088484 -0.000394912 10 6 -0.000388374 -0.000703590 0.000435420 11 1 0.000061063 0.000228954 0.000015180 12 1 -0.000046004 0.000140732 -0.000001087 13 1 0.000009859 -0.000094012 -0.000058381 14 1 0.000009898 -0.000068061 -0.000074315 15 1 0.000084232 0.000141262 0.000325424 16 6 -0.000263277 -0.001050667 0.000475174 17 6 -0.000330981 0.000302346 0.000364357 18 6 0.000240476 0.000102856 0.000181472 19 6 0.000201764 0.000057154 -0.000127433 20 6 -0.000527249 -0.000205306 -0.000010515 21 6 0.000893219 -0.000014656 0.000094205 22 1 -0.000191395 -0.000218200 0.000217257 23 1 -0.000078113 0.000082680 -0.000033097 24 1 -0.000014685 -0.000001614 0.000068840 25 1 -0.000056760 -0.000013546 -0.000077323 26 1 0.000267000 -0.000030452 -0.000048578 27 1 0.000529227 0.000711841 0.000494088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410757 RMS 0.000552559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108333 RMS 0.000429835 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 Update second derivatives using D2CorX and points 4 5 6 DE= -4.52D-04 DEPred=-4.86D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.8355D+00 6.5695D-01 Trust test= 9.29D-01 RLast= 2.19D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.01267 0.01657 0.01753 0.01867 Eigenvalues --- 0.02008 0.02021 0.02048 0.02062 0.02064 Eigenvalues --- 0.02108 0.02119 0.02134 0.02138 0.02150 Eigenvalues --- 0.02154 0.02156 0.02162 0.02195 0.02204 Eigenvalues --- 0.02226 0.02826 0.04591 0.06197 0.10466 Eigenvalues --- 0.12848 0.14364 0.15391 0.15962 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16079 0.16340 0.19012 0.21992 Eigenvalues --- 0.21998 0.22001 0.22069 0.23224 0.23635 Eigenvalues --- 0.24593 0.26656 0.30026 0.34258 0.34892 Eigenvalues --- 0.35028 0.35125 0.35183 0.35233 0.35292 Eigenvalues --- 0.35430 0.35463 0.35534 0.35557 0.36142 Eigenvalues --- 0.36495 0.39453 0.40290 0.41039 0.41325 Eigenvalues --- 0.42182 0.43410 0.44729 0.44796 0.45839 Eigenvalues --- 0.46266 0.46425 0.46878 0.48273 0.54548 RFO step: Lambda=-1.70694366D-04 EMin= 7.73238239D-03 Quartic linear search produced a step of -0.05180. Iteration 1 RMS(Cart)= 0.02243718 RMS(Int)= 0.00010778 Iteration 2 RMS(Cart)= 0.00019190 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80398 0.00013 -0.00035 0.00639 0.00603 2.81001 R2 4.94977 -0.00042 -0.00351 -0.00694 -0.01045 4.93932 R3 2.63926 -0.00050 0.00058 -0.00131 -0.00073 2.63852 R4 2.05399 0.00049 -0.00002 0.00107 0.00105 2.05503 R5 2.06199 -0.00014 0.00001 -0.00025 -0.00023 2.06176 R6 3.83052 0.00025 0.00192 -0.00418 -0.00226 3.82826 R7 2.84757 -0.00074 0.00012 -0.00194 -0.00182 2.84574 R8 2.64755 -0.00037 0.00031 -0.00190 -0.00159 2.64596 R9 2.65252 0.00002 0.00003 0.00053 0.00057 2.65309 R10 2.63503 0.00039 -0.00003 0.00125 0.00122 2.63625 R11 2.04994 0.00001 -0.00021 0.00048 0.00027 2.05021 R12 2.64112 -0.00049 0.00004 -0.00152 -0.00149 2.63963 R13 2.05216 -0.00005 -0.00002 0.00008 0.00006 2.05222 R14 2.63726 0.00061 -0.00013 0.00166 0.00153 2.63879 R15 2.05214 0.00001 0.00001 0.00000 0.00001 2.05215 R16 2.63721 -0.00046 0.00002 -0.00066 -0.00064 2.63657 R17 2.05230 -0.00014 -0.00001 -0.00011 -0.00012 2.05218 R18 2.05370 -0.00003 0.00002 -0.00055 -0.00053 2.05317 R19 2.70775 -0.00020 -0.00027 0.00054 0.00027 2.70802 R20 2.71235 -0.00017 -0.00016 -0.00053 -0.00069 2.71167 R21 2.60673 -0.00024 0.00010 -0.00069 -0.00059 2.60615 R22 2.04354 -0.00012 0.00002 -0.00074 -0.00072 2.04283 R23 2.65877 0.00003 -0.00006 0.00058 0.00052 2.65929 R24 2.04898 0.00004 0.00002 -0.00005 -0.00003 2.04895 R25 2.65285 -0.00015 -0.00008 -0.00041 -0.00050 2.65235 R26 2.05204 -0.00004 -0.00000 -0.00000 -0.00000 2.05204 R27 2.60675 0.00038 0.00013 0.00044 0.00057 2.60732 R28 2.04870 0.00002 0.00001 0.00001 0.00002 2.04871 R29 2.05166 -0.00031 0.00000 -0.00030 -0.00030 2.05136 A1 2.31722 -0.00167 -0.00015 -0.00277 -0.00291 2.31431 A2 1.96020 0.00021 0.00052 -0.00375 -0.00320 1.95700 A3 2.18123 -0.00003 -0.00105 0.00450 0.00350 2.18472 A4 1.62242 -0.00056 0.00165 -0.00837 -0.00676 1.61566 A5 2.00563 0.00146 -0.00038 0.00653 0.00616 2.01179 A6 1.89528 0.00030 0.00011 -0.00257 -0.00245 1.89283 A7 2.15949 -0.00211 0.00093 -0.00781 -0.00687 2.15263 A8 1.77964 -0.00046 0.00010 0.00476 0.00483 1.78447 A9 1.92710 0.00108 -0.00014 0.00488 0.00471 1.93181 A10 1.99113 0.00162 0.00090 0.00568 0.00654 1.99767 A11 2.17389 -0.00144 0.00103 -0.00673 -0.00571 2.16818 A12 2.02459 0.00122 -0.00063 0.00539 0.00475 2.02933 A13 2.08463 0.00022 -0.00039 0.00142 0.00102 2.08565 A14 2.09462 0.00014 0.00016 0.00023 0.00039 2.09500 A15 2.09213 0.00000 0.00012 0.00019 0.00030 2.09243 A16 2.09644 -0.00014 -0.00028 -0.00042 -0.00071 2.09573 A17 2.10155 -0.00033 0.00003 -0.00098 -0.00095 2.10060 A18 2.08446 0.00017 0.00005 0.00024 0.00029 2.08475 A19 2.09715 0.00016 -0.00008 0.00074 0.00066 2.09781 A20 2.09041 0.00012 -0.00006 0.00046 0.00040 2.09081 A21 2.09491 0.00001 0.00001 0.00052 0.00053 2.09544 A22 2.09781 -0.00012 0.00005 -0.00099 -0.00094 2.09687 A23 2.09541 0.00011 0.00000 0.00052 0.00052 2.09592 A24 2.10075 -0.00009 -0.00010 0.00014 0.00004 2.10078 A25 2.08697 -0.00002 0.00010 -0.00065 -0.00055 2.08642 A26 2.09947 -0.00025 0.00027 -0.00165 -0.00138 2.09808 A27 2.09538 -0.00006 -0.00022 0.00011 -0.00011 2.09528 A28 2.08831 0.00032 -0.00005 0.00156 0.00150 2.08981 A29 2.18599 -0.00088 0.00015 0.00012 0.00026 2.18625 A30 2.02430 0.00047 -0.00016 -0.00103 -0.00119 2.02311 A31 2.07268 0.00041 0.00000 0.00099 0.00100 2.07367 A32 2.09147 -0.00013 0.00001 -0.00030 -0.00028 2.09119 A33 2.09633 -0.00015 0.00011 -0.00071 -0.00060 2.09573 A34 2.09538 0.00027 -0.00012 0.00101 0.00089 2.09627 A35 2.09626 -0.00000 0.00006 -0.00043 -0.00036 2.09589 A36 2.09504 0.00009 -0.00010 0.00094 0.00085 2.09588 A37 2.09187 -0.00009 0.00004 -0.00051 -0.00048 2.09140 A38 2.11810 0.00008 -0.00013 0.00048 0.00035 2.11845 A39 2.08198 -0.00010 0.00010 -0.00097 -0.00087 2.08112 A40 2.08310 0.00002 0.00003 0.00049 0.00052 2.08361 A41 2.08152 0.00002 0.00004 0.00019 0.00023 2.08175 A42 2.09891 -0.00006 0.00010 -0.00091 -0.00081 2.09810 A43 2.10274 0.00003 -0.00014 0.00073 0.00059 2.10333 A44 2.10633 -0.00038 0.00001 -0.00096 -0.00095 2.10538 A45 2.07649 0.00004 0.00014 -0.00097 -0.00083 2.07566 A46 2.10035 0.00034 -0.00015 0.00192 0.00178 2.10213 D1 2.63736 -0.00059 0.00088 -0.01232 -0.01142 2.62594 D2 0.33626 -0.00046 -0.00004 -0.00884 -0.00885 0.32741 D3 -0.52351 -0.00031 0.00363 -0.01134 -0.00770 -0.53121 D4 -2.82460 -0.00018 0.00272 -0.00785 -0.00513 -2.82973 D5 -0.09026 0.00025 0.00357 0.01716 0.02073 -0.06952 D6 3.07444 0.00021 0.00392 0.01306 0.01699 3.09143 D7 -1.23601 0.00054 0.00196 0.01391 0.01587 -1.22014 D8 1.92868 0.00051 0.00231 0.00981 0.01213 1.94081 D9 3.07100 -0.00003 0.00077 0.01625 0.01700 3.08800 D10 -0.04749 -0.00006 0.00112 0.01215 0.01326 -0.03423 D11 -1.60047 0.00043 0.00351 0.02101 0.02453 -1.57594 D12 1.55449 0.00021 0.00281 0.01464 0.01746 1.57195 D13 2.39437 0.00090 0.00248 0.02765 0.03015 2.42452 D14 -0.73385 0.00069 0.00177 0.02128 0.02308 -0.71077 D15 0.40257 -0.00021 0.00189 0.01505 0.01690 0.41946 D16 -2.72565 -0.00043 0.00118 0.00867 0.00983 -2.71583 D17 3.13483 -0.00018 -0.00022 -0.00801 -0.00820 3.12663 D18 -0.00737 -0.00032 -0.00036 -0.01508 -0.01542 -0.02279 D19 -0.02056 0.00005 0.00051 -0.00141 -0.00090 -0.02146 D20 3.12043 -0.00008 0.00036 -0.00847 -0.00812 3.11231 D21 -3.12605 0.00012 0.00010 0.00654 0.00667 -3.11938 D22 0.00820 0.00019 0.00033 0.00813 0.00848 0.01668 D23 0.02819 -0.00007 -0.00056 0.00058 0.00001 0.02820 D24 -3.12075 -0.00000 -0.00033 0.00217 0.00182 -3.11893 D25 0.00339 -0.00003 -0.00021 0.00059 0.00039 0.00378 D26 3.13726 -0.00000 -0.00009 0.00066 0.00057 3.13783 D27 -3.13759 0.00011 -0.00007 0.00768 0.00762 -3.12997 D28 -0.00373 0.00014 0.00005 0.00775 0.00780 0.00407 D29 0.00640 0.00001 -0.00004 0.00101 0.00097 0.00738 D30 3.13601 0.00004 0.00026 0.00000 0.00027 3.13628 D31 -3.12740 -0.00002 -0.00015 0.00094 0.00079 -3.12661 D32 0.00220 0.00001 0.00015 -0.00006 0.00009 0.00229 D33 0.00118 -0.00002 -0.00002 -0.00181 -0.00184 -0.00065 D34 3.13050 -0.00001 0.00012 -0.00171 -0.00160 3.12890 D35 -3.12840 -0.00005 -0.00032 -0.00081 -0.00114 -3.12954 D36 0.00091 -0.00004 -0.00019 -0.00071 -0.00090 0.00002 D37 -0.01856 0.00005 0.00032 0.00104 0.00136 -0.01720 D38 3.13035 -0.00001 0.00009 -0.00054 -0.00044 3.12991 D39 3.13521 0.00004 0.00019 0.00094 0.00112 3.13633 D40 0.00093 -0.00002 -0.00004 -0.00064 -0.00068 0.00025 D41 -3.12334 -0.00010 0.00084 -0.00789 -0.00705 -3.13039 D42 0.01428 -0.00011 0.00129 -0.00731 -0.00603 0.00825 D43 -0.00543 -0.00007 0.00048 -0.00371 -0.00324 -0.00867 D44 3.13218 -0.00008 0.00092 -0.00313 -0.00221 3.12997 D45 3.12556 0.00012 -0.00108 0.00888 0.00780 3.13336 D46 -0.02064 0.00008 -0.00082 0.00762 0.00680 -0.01385 D47 0.00549 0.00011 -0.00075 0.00507 0.00432 0.00981 D48 -3.14071 0.00007 -0.00049 0.00381 0.00332 -3.13740 D49 0.00286 -0.00001 -0.00001 0.00073 0.00072 0.00358 D50 3.13823 0.00002 0.00021 0.00121 0.00143 3.13965 D51 -3.13475 0.00001 -0.00046 0.00016 -0.00030 -3.13506 D52 0.00061 0.00004 -0.00023 0.00064 0.00040 0.00101 D53 -0.00020 0.00004 -0.00020 0.00105 0.00085 0.00065 D54 3.13690 0.00004 0.00007 0.00056 0.00063 3.13754 D55 -3.13557 0.00001 -0.00043 0.00057 0.00014 -3.13543 D56 0.00153 0.00001 -0.00015 0.00008 -0.00008 0.00146 D57 0.00020 0.00000 -0.00007 0.00028 0.00021 0.00041 D58 3.13883 0.00002 0.00017 0.00061 0.00077 3.13960 D59 -3.13690 0.00001 -0.00034 0.00077 0.00043 -3.13647 D60 0.00173 0.00002 -0.00011 0.00110 0.00099 0.00272 D61 -0.00290 -0.00008 0.00055 -0.00336 -0.00281 -0.00570 D62 -3.13982 -0.00004 0.00028 -0.00207 -0.00178 3.14159 D63 -3.14152 -0.00009 0.00031 -0.00369 -0.00337 3.13830 D64 0.00475 -0.00005 0.00005 -0.00239 -0.00235 0.00240 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.109207 0.001800 NO RMS Displacement 0.022460 0.001200 NO Predicted change in Energy=-8.798192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092665 0.036617 0.013864 2 6 0 0.074830 0.163563 1.495321 3 1 0 1.095433 0.050170 1.863924 4 35 0 -0.160534 2.175671 1.494458 5 6 0 -0.894819 -0.577222 2.377794 6 6 0 -2.147929 -0.082942 2.759786 7 6 0 -2.985498 -0.852552 3.567449 8 6 0 -2.579807 -2.116056 4.003476 9 6 0 -1.325409 -2.607216 3.635860 10 6 0 -0.480482 -1.838371 2.834862 11 1 0 0.498698 -2.221518 2.561243 12 1 0 -0.995826 -3.583304 3.979300 13 1 0 -3.233603 -2.709017 4.636120 14 1 0 -3.953940 -0.458389 3.860921 15 1 0 -2.463116 0.902283 2.432600 16 6 0 -0.852041 -0.420714 -0.906941 17 6 0 -2.127250 -0.983201 -0.573763 18 6 0 -2.970597 -1.412473 -1.576979 19 6 0 -2.578040 -1.302364 -2.923862 20 6 0 -1.333330 -0.760508 -3.280346 21 6 0 -0.477102 -0.327420 -2.288898 22 1 0 0.490112 0.094737 -2.543182 23 1 0 -1.049361 -0.686319 -4.323994 24 1 0 -3.251282 -1.648170 -3.702532 25 1 0 -3.935676 -1.840395 -1.329763 26 1 0 -2.425935 -1.073185 0.461269 27 1 0 1.028794 0.385293 -0.415896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486993 0.000000 3 H 2.104389 1.091034 0.000000 4 Br 2.613775 2.025827 2.496339 0.000000 5 C 2.634405 1.505902 2.149136 2.982931 0.000000 6 C 3.546074 2.569104 3.367444 3.263760 1.400183 7 C 4.784734 3.832991 4.513414 4.631182 2.421162 8 C 5.262424 4.305183 4.772589 5.528741 2.801792 9 C 4.703152 3.770914 4.007734 5.368291 2.426729 10 C 3.435419 2.471939 2.644393 4.244005 1.403953 11 H 3.428290 2.646595 2.450084 4.572514 2.163158 12 H 5.478442 4.621198 4.695777 6.327555 3.407573 13 H 6.322011 5.390925 5.834273 6.570691 3.887737 14 H 5.605345 4.713161 5.453696 5.189254 3.401766 15 H 3.623766 2.804527 3.703074 2.793477 2.156732 16 C 1.396246 2.640329 3.419369 3.603625 3.288740 17 C 2.512639 3.231924 4.170834 4.257227 3.224189 18 C 3.743556 4.604079 5.523743 5.495904 4.543867 19 C 4.189960 5.358717 6.184388 6.120671 5.609512 20 C 3.677049 5.063973 5.746269 5.726722 5.678066 21 C 2.399973 3.855646 4.456610 4.547468 4.692004 22 H 2.588402 4.060382 4.448706 4.588699 5.156120 23 H 4.543553 5.987532 6.590364 6.544874 6.704457 24 H 5.275612 6.431413 7.263864 7.154243 6.608344 25 H 4.642848 5.299162 6.251875 6.193280 4.958669 26 H 2.788400 2.975338 3.953403 4.093236 2.502671 27 H 1.087478 2.147548 2.305283 2.875657 3.525823 6 7 8 9 10 6 C 0.000000 7 C 1.395042 0.000000 8 C 2.422155 1.396834 0.000000 9 C 2.795711 2.416490 1.396387 0.000000 10 C 2.422301 2.789916 2.418664 1.395214 0.000000 11 H 3.408454 3.876357 3.401228 2.151959 1.086491 12 H 3.881635 3.403737 2.159259 1.085967 2.149444 13 H 3.405230 2.156404 1.085952 2.156871 3.403268 14 H 2.148287 1.085988 2.157875 3.402542 3.875830 15 H 1.084925 2.154115 3.404649 3.880566 3.406440 16 C 3.903627 4.975771 5.474628 5.063784 4.018570 17 C 3.453033 4.231229 4.737012 4.582717 3.880964 18 C 4.609986 5.174832 5.638193 5.595332 5.083936 19 C 5.828880 6.519622 6.974963 6.804533 6.152232 20 C 6.132362 7.044887 7.513007 7.158512 6.267768 21 C 5.323592 6.392544 6.871284 6.404674 5.341900 22 H 5.925563 7.093450 7.561133 6.984069 5.796751 23 H 7.193806 8.127185 8.586802 8.193004 7.273243 24 H 6.740095 7.318215 7.749345 7.647271 7.102889 25 H 4.796779 5.085407 5.509792 5.662060 5.411329 26 H 2.518144 3.163882 3.695739 3.693567 3.162948 27 H 4.516167 5.789114 6.229735 5.560046 4.217822 11 12 13 14 15 11 H 0.000000 12 H 2.469606 0.000000 13 H 4.298005 2.490669 0.000000 14 H 4.962235 4.304596 2.486996 0.000000 15 H 4.306626 4.966459 4.300075 2.472667 0.000000 16 C 4.134694 5.822200 6.452418 5.688208 3.936804 17 C 4.272855 5.363864 5.598691 4.824795 3.564558 18 C 5.460352 6.283667 6.352386 5.607852 4.657506 19 C 6.355906 7.440413 7.717627 6.974144 5.793562 20 C 6.294048 7.796445 8.371271 7.612922 6.056323 21 C 5.297515 7.082384 7.824716 7.065821 5.267729 22 H 5.605378 7.634054 8.559759 7.814607 5.842268 23 H 7.222175 8.794321 9.441709 8.688001 7.083356 24 H 7.322975 8.236648 8.405881 7.688636 6.690730 25 H 5.911756 6.314001 6.069529 5.371544 4.883247 26 H 3.779158 4.552192 4.556058 3.777620 2.791058 27 H 3.992471 6.258323 7.298333 6.620469 4.535929 16 17 18 19 20 16 C 0.000000 17 C 1.433024 0.000000 18 C 2.433272 1.379113 0.000000 19 C 2.797204 2.414134 1.407238 0.000000 20 C 2.445434 2.829398 2.450951 1.403564 0.000000 21 C 1.434952 2.468750 2.810993 2.401590 1.379732 22 H 2.178153 3.448354 3.896375 3.392693 2.144714 23 H 3.433035 3.913338 3.429947 2.162577 1.084132 24 H 3.883083 3.390402 2.156922 1.085893 2.155163 25 H 3.420976 2.139328 1.084256 2.161898 3.426826 26 H 2.185145 1.081018 2.136874 3.396288 3.910401 27 H 2.104357 3.443590 4.535990 4.706096 3.885559 21 22 23 24 25 21 C 0.000000 22 H 1.085533 0.000000 23 H 2.144272 2.480185 0.000000 24 H 3.382132 4.287173 2.481900 0.000000 25 H 3.894967 4.980434 4.316031 2.476969 0.000000 26 H 3.452177 4.346734 4.994333 4.283578 2.464899 27 H 2.506755 2.213583 4.554154 5.766802 5.516776 26 27 26 H 0.000000 27 H 3.851198 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 0.825746 0.787623 0.971620 2 6 0 -0.656644 0.844904 0.869699 3 1 0 -1.050239 1.268943 1.794701 4 35 0 -0.683421 2.439574 -0.379414 5 6 0 -1.500474 -0.316856 0.415819 6 6 0 -1.857347 -0.558025 -0.916470 7 6 0 -2.629424 -1.673529 -1.241569 8 6 0 -3.054722 -2.552954 -0.243131 9 6 0 -2.712304 -2.308858 1.088433 10 6 0 -1.947072 -1.190364 1.420118 11 1 0 -1.693120 -0.999985 2.459217 12 1 0 -3.047883 -2.980002 1.873466 13 1 0 -3.659718 -3.417119 -0.500985 14 1 0 -2.903690 -1.849478 -2.277518 15 1 0 -1.538552 0.127951 -1.694203 16 6 0 1.778868 -0.068402 0.416388 17 6 0 1.489167 -1.221550 -0.383538 18 6 0 2.521497 -1.998551 -0.865736 19 6 0 3.855443 -1.662285 -0.569372 20 6 0 4.169595 -0.541961 0.215596 21 6 0 3.148621 0.245332 0.706964 22 1 0 3.370003 1.116192 1.316042 23 1 0 5.203942 -0.301418 0.433789 24 1 0 4.657417 -2.285851 -0.952994 25 1 0 2.307220 -2.873019 -1.469891 26 1 0 0.464088 -1.482988 -0.605942 27 1 0 1.224579 1.584542 1.594885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5152690 0.3730695 0.2491247 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 1211.5851944381 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= 4.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001363 0.001284 -0.001411 Ang= 0.27 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= 14520000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 513 486. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1450 499. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -3112.21350823 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000530871 0.000986458 0.000576366 2 6 -0.000200334 -0.000412891 -0.000256767 3 1 0.000012620 -0.000394055 -0.000335536 4 35 0.000060218 0.000066177 0.000163783 5 6 0.001028360 -0.000060455 -0.000089382 6 6 -0.000220242 0.000022049 -0.000242080 7 6 -0.000333987 0.000250245 0.000124013 8 6 0.000110051 -0.000018779 -0.000001819 9 6 0.000286858 0.000112883 -0.000214108 10 6 -0.000440809 0.000030333 0.000309387 11 1 0.000129187 0.000069404 -0.000105165 12 1 -0.000110767 0.000087648 0.000030388 13 1 -0.000002962 -0.000067217 -0.000049248 14 1 0.000063344 -0.000061183 -0.000031601 15 1 -0.000015554 -0.000023847 0.000051305 16 6 -0.000082214 -0.000896981 0.000199528 17 6 -0.000011295 0.000162157 0.000175721 18 6 0.000294537 0.000082615 -0.000226963 19 6 -0.000029086 -0.000006584 0.000107267 20 6 -0.000247330 -0.000269624 -0.000115400 21 6 0.000289018 0.000312440 -0.000053263 22 1 -0.000191768 -0.000119195 -0.000000283 23 1 0.000044157 0.000008731 -0.000013323 24 1 0.000028769 0.000055049 -0.000000540 25 1 -0.000050866 -0.000018398 -0.000010614 26 1 0.000063139 -0.000074086 -0.000172168 27 1 0.000057829 0.000177106 0.000180505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028360 RMS 0.000263249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731426 RMS 0.000159770 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 4 5 6 7 DE= -1.07D-04 DEPred=-8.80D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 1.8355D+00 2.3244D-01 Trust test= 1.22D+00 RLast= 7.75D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00747 0.01109 0.01598 0.01782 0.01868 Eigenvalues --- 0.02010 0.02021 0.02049 0.02055 0.02071 Eigenvalues --- 0.02077 0.02123 0.02127 0.02137 0.02148 Eigenvalues --- 0.02151 0.02157 0.02160 0.02189 0.02207 Eigenvalues --- 0.02270 0.02618 0.04428 0.06264 0.10419 Eigenvalues --- 0.12579 0.14440 0.15614 0.15949 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16048 0.16130 0.16260 0.19037 0.21891 Eigenvalues --- 0.21995 0.22011 0.22038 0.23335 0.23681 Eigenvalues --- 0.24465 0.26342 0.32049 0.34660 0.34876 Eigenvalues --- 0.35057 0.35157 0.35210 0.35239 0.35291 Eigenvalues --- 0.35463 0.35486 0.35534 0.35576 0.36171 Eigenvalues --- 0.36754 0.39429 0.40255 0.41072 0.41578 Eigenvalues --- 0.42222 0.43405 0.44801 0.44809 0.45888 Eigenvalues --- 0.46229 0.46431 0.47099 0.48293 0.57117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-4.82297534D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48111 -0.48111 Iteration 1 RMS(Cart)= 0.01280302 RMS(Int)= 0.00003975 Iteration 2 RMS(Cart)= 0.00007610 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00073 0.00290 -0.00327 -0.00037 2.80964 R2 4.93932 0.00008 -0.00503 0.00673 0.00170 4.94102 R3 2.63852 0.00025 -0.00035 0.00023 -0.00012 2.63840 R4 2.05503 0.00004 0.00050 -0.00022 0.00028 2.05532 R5 2.06176 -0.00006 -0.00011 0.00010 -0.00001 2.06175 R6 3.82826 -0.00001 -0.00109 0.00069 -0.00039 3.82787 R7 2.84574 -0.00061 -0.00088 -0.00095 -0.00182 2.84392 R8 2.64596 0.00031 -0.00076 0.00119 0.00043 2.64640 R9 2.65309 -0.00030 0.00027 -0.00104 -0.00076 2.65232 R10 2.63625 -0.00001 0.00059 -0.00016 0.00043 2.63668 R11 2.05021 -0.00003 0.00013 -0.00000 0.00012 2.05034 R12 2.63963 0.00007 -0.00072 0.00057 -0.00015 2.63948 R13 2.05222 -0.00008 0.00003 -0.00027 -0.00024 2.05198 R14 2.63879 0.00006 0.00073 -0.00029 0.00044 2.63923 R15 2.05215 0.00001 0.00000 0.00004 0.00004 2.05220 R16 2.63657 -0.00025 -0.00031 -0.00034 -0.00065 2.63593 R17 2.05218 -0.00011 -0.00006 -0.00026 -0.00032 2.05186 R18 2.05317 0.00012 -0.00026 0.00046 0.00020 2.05337 R19 2.70802 -0.00017 0.00013 -0.00001 0.00012 2.70814 R20 2.71167 0.00022 -0.00033 0.00110 0.00077 2.71244 R21 2.60615 0.00004 -0.00028 0.00014 -0.00014 2.60600 R22 2.04283 -0.00018 -0.00034 -0.00036 -0.00071 2.04212 R23 2.65929 -0.00018 0.00025 -0.00053 -0.00028 2.65901 R24 2.04895 0.00005 -0.00001 0.00015 0.00014 2.04909 R25 2.65235 -0.00020 -0.00024 -0.00021 -0.00045 2.65190 R26 2.05204 -0.00003 -0.00000 -0.00009 -0.00009 2.05195 R27 2.60732 0.00017 0.00027 0.00002 0.00030 2.60761 R28 2.04871 0.00003 0.00001 0.00006 0.00007 2.04878 R29 2.05136 -0.00022 -0.00014 -0.00054 -0.00068 2.05068 A1 2.31431 0.00022 -0.00140 0.00108 -0.00032 2.31399 A2 1.95700 -0.00028 -0.00154 0.00009 -0.00146 1.95554 A3 2.18472 0.00033 0.00168 0.00803 0.00974 2.19446 A4 1.61566 -0.00018 -0.00325 -0.00312 -0.00638 1.60928 A5 2.01179 0.00006 0.00296 -0.00112 0.00184 2.01362 A6 1.89283 -0.00036 -0.00118 -0.00165 -0.00282 1.89001 A7 2.15263 0.00013 -0.00330 0.00158 -0.00172 2.15090 A8 1.78447 0.00006 0.00232 0.00232 0.00463 1.78910 A9 1.93181 0.00021 0.00227 0.00008 0.00232 1.93414 A10 1.99767 -0.00031 0.00315 -0.00569 -0.00255 1.99512 A11 2.16818 -0.00049 -0.00275 -0.00135 -0.00411 2.16407 A12 2.02933 0.00046 0.00228 0.00148 0.00375 2.03308 A13 2.08565 0.00003 0.00049 -0.00011 0.00038 2.08603 A14 2.09500 0.00006 0.00019 0.00036 0.00054 2.09555 A15 2.09243 0.00000 0.00014 -0.00038 -0.00024 2.09219 A16 2.09573 -0.00007 -0.00034 0.00005 -0.00030 2.09542 A17 2.10060 -0.00024 -0.00046 -0.00082 -0.00128 2.09932 A18 2.08475 0.00013 0.00014 0.00061 0.00075 2.08550 A19 2.09781 0.00011 0.00032 0.00023 0.00054 2.09835 A20 2.09081 0.00008 0.00019 0.00030 0.00049 2.09129 A21 2.09544 -0.00001 0.00026 -0.00005 0.00020 2.09564 A22 2.09687 -0.00007 -0.00045 -0.00023 -0.00068 2.09619 A23 2.09592 0.00009 0.00025 0.00028 0.00053 2.09645 A24 2.10078 -0.00016 0.00002 -0.00110 -0.00108 2.09970 A25 2.08642 0.00007 -0.00027 0.00083 0.00056 2.08698 A26 2.09808 -0.00003 -0.00067 0.00002 -0.00065 2.09743 A27 2.09528 -0.00012 -0.00005 -0.00078 -0.00083 2.09445 A28 2.08981 0.00015 0.00072 0.00075 0.00148 2.09129 A29 2.18625 0.00020 0.00013 0.00101 0.00114 2.18739 A30 2.02311 -0.00012 -0.00057 -0.00043 -0.00100 2.02211 A31 2.07367 -0.00008 0.00048 -0.00060 -0.00012 2.07355 A32 2.09119 -0.00006 -0.00014 -0.00035 -0.00049 2.09070 A33 2.09573 0.00005 -0.00029 0.00060 0.00031 2.09604 A34 2.09627 0.00000 0.00043 -0.00026 0.00017 2.09644 A35 2.09589 0.00018 -0.00018 0.00087 0.00070 2.09659 A36 2.09588 -0.00007 0.00041 -0.00042 -0.00002 2.09586 A37 2.09140 -0.00011 -0.00023 -0.00046 -0.00068 2.09071 A38 2.11845 -0.00003 0.00017 -0.00018 -0.00001 2.11844 A39 2.08112 0.00005 -0.00042 0.00053 0.00011 2.08123 A40 2.08361 -0.00002 0.00025 -0.00036 -0.00011 2.08350 A41 2.08175 -0.00004 0.00011 -0.00032 -0.00021 2.08154 A42 2.09810 0.00006 -0.00039 0.00055 0.00016 2.09826 A43 2.10333 -0.00002 0.00028 -0.00023 0.00005 2.10338 A44 2.10538 0.00003 -0.00046 0.00058 0.00012 2.10551 A45 2.07566 0.00004 -0.00040 0.00028 -0.00012 2.07555 A46 2.10213 -0.00007 0.00085 -0.00085 0.00000 2.10213 D1 2.62594 -0.00042 -0.00549 -0.01353 -0.01901 2.60692 D2 0.32741 -0.00045 -0.00426 -0.01334 -0.01759 0.30982 D3 -0.53121 -0.00012 -0.00370 -0.00940 -0.01311 -0.54432 D4 -2.82973 -0.00015 -0.00247 -0.00921 -0.01169 -2.84142 D5 -0.06952 0.00021 0.00997 -0.00494 0.00503 -0.06450 D6 3.09143 0.00021 0.00817 -0.00438 0.00379 3.09521 D7 -1.22014 -0.00003 0.00764 -0.00830 -0.00065 -1.22079 D8 1.94081 -0.00003 0.00584 -0.00775 -0.00190 1.93892 D9 3.08800 -0.00009 0.00818 -0.00917 -0.00100 3.08700 D10 -0.03423 -0.00009 0.00638 -0.00862 -0.00225 -0.03648 D11 -1.57594 0.00000 0.01180 0.00415 0.01595 -1.56000 D12 1.57195 -0.00005 0.00840 0.00251 0.01091 1.58286 D13 2.42452 0.00020 0.01451 0.00502 0.01953 2.44406 D14 -0.71077 0.00014 0.01111 0.00337 0.01449 -0.69627 D15 0.41946 0.00018 0.00813 0.00560 0.01371 0.43317 D16 -2.71583 0.00012 0.00473 0.00395 0.00867 -2.70715 D17 3.12663 -0.00005 -0.00395 -0.00081 -0.00474 3.12189 D18 -0.02279 -0.00005 -0.00742 0.00242 -0.00499 -0.02778 D19 -0.02146 0.00001 -0.00043 0.00089 0.00045 -0.02101 D20 3.11231 0.00000 -0.00390 0.00411 0.00020 3.11252 D21 -3.11938 0.00005 0.00321 0.00080 0.00403 -3.11535 D22 0.01668 0.00003 0.00408 -0.00005 0.00404 0.02072 D23 0.02820 -0.00000 0.00000 -0.00075 -0.00075 0.02745 D24 -3.11893 -0.00002 0.00088 -0.00161 -0.00074 -3.11967 D25 0.00378 -0.00002 0.00019 -0.00067 -0.00048 0.00330 D26 3.13783 0.00001 0.00027 0.00091 0.00118 3.13901 D27 -3.12997 -0.00002 0.00367 -0.00391 -0.00023 -3.13020 D28 0.00407 0.00002 0.00375 -0.00232 0.00143 0.00551 D29 0.00738 0.00002 0.00047 0.00031 0.00077 0.00815 D30 3.13628 0.00004 0.00013 0.00184 0.00197 3.13824 D31 -3.12661 -0.00001 0.00038 -0.00129 -0.00091 -3.12752 D32 0.00229 0.00001 0.00004 0.00024 0.00029 0.00258 D33 -0.00065 -0.00001 -0.00088 -0.00017 -0.00106 -0.00171 D34 3.12890 -0.00000 -0.00077 0.00050 -0.00027 3.12864 D35 -3.12954 -0.00004 -0.00055 -0.00170 -0.00225 -3.13180 D36 0.00002 -0.00003 -0.00043 -0.00104 -0.00147 -0.00145 D37 -0.01720 0.00000 0.00066 0.00039 0.00105 -0.01615 D38 3.12991 0.00002 -0.00021 0.00125 0.00104 3.13095 D39 3.13633 -0.00001 0.00054 -0.00026 0.00028 3.13661 D40 0.00025 0.00001 -0.00033 0.00060 0.00027 0.00053 D41 -3.13039 0.00001 -0.00339 0.00093 -0.00247 -3.13286 D42 0.00825 -0.00003 -0.00290 -0.00197 -0.00487 0.00338 D43 -0.00867 -0.00000 -0.00156 0.00036 -0.00120 -0.00987 D44 3.12997 -0.00003 -0.00106 -0.00254 -0.00360 3.12637 D45 3.13336 -0.00004 0.00375 -0.00326 0.00049 3.13385 D46 -0.01385 0.00002 0.00327 0.00054 0.00381 -0.01004 D47 0.00981 -0.00004 0.00208 -0.00276 -0.00068 0.00913 D48 -3.13740 0.00002 0.00160 0.00104 0.00264 -3.13476 D49 0.00358 0.00002 0.00035 0.00080 0.00115 0.00473 D50 3.13965 0.00001 0.00069 -0.00033 0.00036 3.14001 D51 -3.13506 0.00005 -0.00015 0.00370 0.00355 -3.13151 D52 0.00101 0.00004 0.00019 0.00257 0.00276 0.00377 D53 0.00065 0.00001 0.00041 0.00038 0.00079 0.00144 D54 3.13754 0.00001 0.00031 -0.00013 0.00018 3.13772 D55 -3.13543 0.00001 0.00007 0.00151 0.00157 -3.13386 D56 0.00146 0.00001 -0.00004 0.00100 0.00097 0.00242 D57 0.00041 -0.00004 0.00010 -0.00276 -0.00266 -0.00225 D58 3.13960 -0.00002 0.00037 -0.00148 -0.00111 3.13849 D59 -3.13647 -0.00004 0.00020 -0.00226 -0.00206 -3.13853 D60 0.00272 -0.00001 0.00048 -0.00098 -0.00050 0.00222 D61 -0.00570 0.00006 -0.00135 0.00392 0.00257 -0.00314 D62 3.14159 -0.00000 -0.00086 0.00006 -0.00080 3.14079 D63 3.13830 0.00003 -0.00162 0.00263 0.00101 3.13931 D64 0.00240 -0.00003 -0.00113 -0.00123 -0.00236 0.00004 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.047137 0.001800 NO RMS Displacement 0.012783 0.001200 NO Predicted change in Energy=-2.416377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093250 0.043305 0.014675 2 6 0 0.083475 0.162086 1.496688 3 1 0 1.105880 0.038299 1.856841 4 35 0 -0.145771 2.174648 1.510257 5 6 0 -0.887035 -0.578011 2.377144 6 6 0 -2.142478 -0.081325 2.749060 7 6 0 -2.988060 -0.848368 3.551189 8 6 0 -2.587039 -2.112089 3.990636 9 6 0 -1.330209 -2.605218 3.633217 10 6 0 -0.478050 -1.839134 2.837850 11 1 0 0.502670 -2.223327 2.570869 12 1 0 -1.005699 -3.581488 3.980418 13 1 0 -3.246646 -2.704896 4.617407 14 1 0 -3.958498 -0.453095 3.835977 15 1 0 -2.453321 0.904223 2.418488 16 6 0 -0.852423 -0.419652 -0.902222 17 6 0 -2.121913 -0.992909 -0.565312 18 6 0 -2.966599 -1.423547 -1.566710 19 6 0 -2.581254 -1.305908 -2.914884 20 6 0 -1.341577 -0.755698 -3.275148 21 6 0 -0.484439 -0.318807 -2.285939 22 1 0 0.479146 0.109088 -2.542862 23 1 0 -1.062500 -0.676643 -4.319795 24 1 0 -3.255952 -1.652915 -3.691689 25 1 0 -3.927622 -1.859372 -1.317181 26 1 0 -2.414047 -1.091875 0.470377 27 1 0 1.025665 0.399632 -0.417260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486797 0.000000 3 H 2.102147 1.091029 0.000000 4 Br 2.614674 2.025622 2.500147 0.000000 5 C 2.632158 1.504938 2.149945 2.979614 0.000000 6 C 3.534243 2.565649 3.370785 3.257435 1.400412 7 C 4.774566 3.830969 4.518554 4.624136 2.421937 8 C 5.257180 4.303870 4.776494 5.521611 2.801208 9 C 4.704759 3.771105 4.009766 5.362553 2.425632 10 C 3.440971 2.473643 2.644988 4.240679 1.403549 11 H 3.440839 2.649487 2.447172 4.570291 2.162377 12 H 5.483971 4.622723 4.698000 6.322521 3.406676 13 H 6.316064 5.389637 5.838692 6.563518 3.887182 14 H 5.591550 4.710443 5.459521 5.181785 3.402599 15 H 3.606179 2.799254 3.705831 2.786333 2.156845 16 C 1.396183 2.639904 3.414249 3.612452 3.283370 17 C 2.513378 3.232583 4.165196 4.271597 3.217936 18 C 3.743676 4.604518 5.517497 5.511062 4.538007 19 C 4.189948 5.358895 6.178285 6.134144 5.604086 20 C 3.676964 5.063942 5.740887 5.737332 5.673322 21 C 2.399516 3.855133 4.451884 4.554462 4.687603 22 H 2.587323 4.059227 4.444682 4.591823 5.152186 23 H 4.543316 5.987337 6.585123 6.554370 6.699964 24 H 5.275553 6.431583 7.257546 7.168244 6.602873 25 H 4.643429 5.300287 6.245935 6.210485 4.953291 26 H 2.789774 2.977138 3.948349 4.110548 2.496314 27 H 1.087628 2.146473 2.304026 2.870239 3.524614 6 7 8 9 10 6 C 0.000000 7 C 1.395269 0.000000 8 C 2.421394 1.396754 0.000000 9 C 2.794915 2.416965 1.396620 0.000000 10 C 2.422416 2.791168 2.418937 1.394872 0.000000 11 H 3.408333 3.877723 3.402119 2.152643 1.086598 12 H 3.880677 3.403518 2.158674 1.085799 2.149343 13 H 3.404855 2.156475 1.085976 2.156686 3.403159 14 H 2.148844 1.085862 2.158027 3.403035 3.876968 15 H 1.084991 2.154189 3.404067 3.879835 3.406401 16 C 3.887232 4.957581 5.460155 5.057191 4.017863 17 C 3.437510 4.209119 4.714400 4.566616 3.872970 18 C 4.594193 5.150163 5.612686 5.577935 5.075996 19 C 5.811402 6.494993 6.952422 6.791976 6.148313 20 C 6.114516 7.022703 7.495505 7.151668 6.268035 21 C 5.306290 6.373431 6.858002 6.401516 5.344591 22 H 5.908774 7.076418 7.551273 6.984639 5.802056 23 H 7.175617 8.104916 8.570181 8.187886 7.274947 24 H 6.722572 7.292348 7.725050 7.633453 7.098331 25 H 4.783566 5.060230 5.480323 5.639971 5.400392 26 H 2.507461 3.143276 3.669194 3.669941 3.148239 27 H 4.504890 5.780664 6.228156 5.566474 4.227171 11 12 13 14 15 11 H 0.000000 12 H 2.471155 0.000000 13 H 4.298558 2.489179 0.000000 14 H 4.963491 4.304269 2.487564 0.000000 15 H 4.306120 4.965566 4.300041 2.473287 0.000000 16 C 4.141483 5.819010 6.435911 5.665629 3.916967 17 C 4.270596 5.348863 5.572837 4.799562 3.551338 18 C 5.458482 6.266775 6.321676 5.578052 4.643680 19 C 6.359695 7.430063 7.689950 6.942493 5.774591 20 C 6.303260 7.793660 8.349916 7.583399 6.033970 21 C 5.309441 7.084069 7.808931 7.040240 5.244419 22 H 5.620583 7.640570 8.548070 7.790913 5.817783 23 H 7.233480 8.794026 9.421141 8.657564 7.059602 24 H 7.326134 8.224613 8.375430 7.654992 6.672139 25 H 5.905665 6.290300 6.033073 5.341685 4.875063 26 H 3.768221 4.527914 4.526910 3.757743 2.789460 27 H 4.010281 6.270194 7.296480 6.607500 4.516572 16 17 18 19 20 16 C 0.000000 17 C 1.433086 0.000000 18 C 2.432918 1.379036 0.000000 19 C 2.797341 2.414425 1.407090 0.000000 20 C 2.446012 2.829912 2.450608 1.403326 0.000000 21 C 1.435359 2.469067 2.810491 2.401369 1.379888 22 H 2.178151 3.448276 3.895510 3.392147 2.144557 23 H 3.433655 3.913889 3.429714 2.162491 1.084169 24 H 3.883171 3.390558 2.156820 1.085844 2.154841 25 H 3.420794 2.139310 1.084331 2.161408 3.426275 26 H 2.185082 1.080643 2.136596 3.396139 3.910520 27 H 2.105618 3.445045 4.536891 4.707107 3.886661 21 22 23 24 25 21 C 0.000000 22 H 1.085173 0.000000 23 H 2.144475 2.480229 0.000000 24 H 3.381902 4.286656 2.481705 0.000000 25 H 3.894527 4.979632 4.315492 2.476298 0.000000 26 H 3.452290 4.346550 4.994482 4.283266 2.464817 27 H 2.507694 2.213884 4.555061 5.767762 5.517971 26 27 26 H 0.000000 27 H 3.852806 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 0.821283 0.802529 0.963173 2 6 0 -0.662070 0.843786 0.870824 3 1 0 -1.051575 1.260224 1.800990 4 35 0 -0.716155 2.436572 -0.379477 5 6 0 -1.493316 -0.326734 0.419435 6 6 0 -1.836738 -0.574739 -0.915372 7 6 0 -2.593058 -1.699918 -1.245110 8 6 0 -3.014903 -2.582051 -0.247709 9 6 0 -2.686095 -2.330827 1.086202 10 6 0 -1.936718 -1.203272 1.421944 11 1 0 -1.692067 -1.007167 2.462321 12 1 0 -3.020160 -3.004894 1.869141 13 1 0 -3.606072 -3.455088 -0.507841 14 1 0 -2.856093 -1.881867 -2.282801 15 1 0 -1.519944 0.113765 -1.691780 16 6 0 1.778592 -0.052672 0.414066 17 6 0 1.496024 -1.217568 -0.371369 18 6 0 2.533781 -1.989279 -0.850185 19 6 0 3.865814 -1.637647 -0.563927 20 6 0 4.173215 -0.507111 0.208547 21 6 0 3.147093 0.276889 0.694867 22 1 0 3.362939 1.154977 1.294844 23 1 0 5.206266 -0.255158 0.420085 24 1 0 4.671752 -2.257490 -0.945133 25 1 0 2.325429 -2.872503 -1.443715 26 1 0 0.472814 -1.492976 -0.583457 27 1 0 1.214698 1.609842 1.576692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5145011 0.3742514 0.2492285 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 1211.9325538388 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= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 0.000745 0.000117 -0.004838 Ang= 0.56 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= 14506803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 163. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1652 245. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 163. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2191 2074. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -3112.21354807 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000428786 0.000587880 0.000651934 2 6 -0.000119837 -0.000633367 -0.000666862 3 1 0.000044249 -0.000118587 0.000003756 4 35 0.000321619 0.000204705 0.000201162 5 6 0.000397500 0.000339449 0.000016474 6 6 -0.000428690 -0.000056373 0.000176613 7 6 0.000046276 0.000286238 -0.000201176 8 6 0.000201053 -0.000231593 0.000013430 9 6 -0.000065562 -0.000031456 -0.000004082 10 6 -0.000047905 0.000200143 0.000188673 11 1 0.000033583 -0.000013156 -0.000022734 12 1 -0.000024330 -0.000017722 0.000025043 13 1 0.000019785 -0.000018802 0.000005098 14 1 0.000022229 -0.000007412 0.000013729 15 1 -0.000024958 -0.000113626 0.000053606 16 6 0.000126140 -0.000505928 -0.000183178 17 6 0.000164251 0.000029365 -0.000080607 18 6 0.000067206 -0.000028002 -0.000155556 19 6 -0.000064195 -0.000029907 0.000051423 20 6 -0.000042461 0.000011283 -0.000054062 21 6 0.000019817 -0.000091107 0.000045140 22 1 -0.000026117 0.000083701 -0.000049780 23 1 0.000047001 0.000002869 0.000013959 24 1 0.000000238 0.000007454 -0.000010319 25 1 -0.000006931 0.000000356 0.000023976 26 1 -0.000070395 0.000002913 -0.000058047 27 1 -0.000160776 0.000140681 0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666862 RMS 0.000201579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656303 RMS 0.000157876 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= -3.98D-05 DEPred=-2.42D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 1.8355D+00 1.5636D-01 Trust test= 1.65D+00 RLast= 5.21D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00483 0.00867 0.01627 0.01817 0.01865 Eigenvalues --- 0.01944 0.02012 0.02026 0.02054 0.02066 Eigenvalues --- 0.02081 0.02123 0.02134 0.02140 0.02150 Eigenvalues --- 0.02151 0.02157 0.02168 0.02190 0.02218 Eigenvalues --- 0.02281 0.02387 0.04392 0.06449 0.10176 Eigenvalues --- 0.13019 0.14403 0.15766 0.15974 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16020 Eigenvalues --- 0.16060 0.16187 0.16470 0.18997 0.21972 Eigenvalues --- 0.21997 0.22030 0.22220 0.23346 0.23634 Eigenvalues --- 0.24648 0.28169 0.32443 0.34333 0.34913 Eigenvalues --- 0.35078 0.35169 0.35188 0.35236 0.35297 Eigenvalues --- 0.35463 0.35482 0.35534 0.35653 0.36208 Eigenvalues --- 0.36698 0.39640 0.40318 0.41088 0.41550 Eigenvalues --- 0.42278 0.43421 0.44770 0.44812 0.45867 Eigenvalues --- 0.46409 0.46617 0.46914 0.48268 0.69743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.98458558D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30867 -1.11740 -0.19127 Iteration 1 RMS(Cart)= 0.01686440 RMS(Int)= 0.00008956 Iteration 2 RMS(Cart)= 0.00017289 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80964 -0.00021 0.00067 -0.00107 -0.00040 2.80924 R2 4.94102 0.00012 0.00023 0.00377 0.00397 4.94499 R3 2.63840 0.00032 -0.00030 0.00010 -0.00020 2.63820 R4 2.05532 -0.00009 0.00057 -0.00043 0.00014 2.05546 R5 2.06175 0.00006 -0.00006 0.00028 0.00022 2.06196 R6 3.82787 0.00000 -0.00094 0.00008 -0.00083 3.82704 R7 2.84392 -0.00009 -0.00273 0.00059 -0.00214 2.84178 R8 2.64640 0.00030 0.00026 0.00027 0.00054 2.64694 R9 2.65232 -0.00002 -0.00089 0.00038 -0.00051 2.65182 R10 2.63668 -0.00021 0.00079 -0.00077 0.00002 2.63670 R11 2.05034 -0.00011 0.00021 -0.00019 0.00003 2.05037 R12 2.63948 0.00020 -0.00048 0.00061 0.00012 2.63960 R13 2.05198 -0.00002 -0.00030 0.00010 -0.00020 2.05178 R14 2.63923 -0.00017 0.00087 -0.00059 0.00028 2.63951 R15 2.05220 0.00000 0.00006 -0.00002 0.00004 2.05223 R16 2.63593 0.00001 -0.00097 0.00040 -0.00057 2.63536 R17 2.05186 0.00001 -0.00044 0.00024 -0.00020 2.05167 R18 2.05337 0.00004 0.00016 -0.00000 0.00016 2.05353 R19 2.70814 -0.00009 0.00021 -0.00013 0.00008 2.70822 R20 2.71244 0.00007 0.00088 -0.00009 0.00079 2.71323 R21 2.60600 0.00009 -0.00030 0.00019 -0.00011 2.60589 R22 2.04212 -0.00004 -0.00106 0.00048 -0.00058 2.04154 R23 2.65901 -0.00009 -0.00027 0.00003 -0.00024 2.65878 R24 2.04909 0.00001 0.00018 -0.00006 0.00012 2.04921 R25 2.65190 -0.00004 -0.00069 0.00035 -0.00034 2.65156 R26 2.05195 0.00000 -0.00012 0.00007 -0.00005 2.05190 R27 2.60761 0.00001 0.00050 -0.00028 0.00022 2.60783 R28 2.04878 -0.00000 0.00009 -0.00006 0.00004 2.04882 R29 2.05068 0.00002 -0.00095 0.00047 -0.00048 2.05020 A1 2.31399 0.00066 -0.00098 0.00187 0.00089 2.31488 A2 1.95554 -0.00022 -0.00252 0.00119 -0.00135 1.95419 A3 2.19446 0.00057 0.01341 0.00294 0.01640 2.21086 A4 1.60928 -0.00026 -0.00965 -0.00174 -0.01138 1.59790 A5 2.01362 -0.00044 0.00358 -0.00308 0.00049 2.01411 A6 1.89001 -0.00031 -0.00416 0.00135 -0.00281 1.88720 A7 2.15090 0.00065 -0.00357 0.00294 -0.00063 2.15027 A8 1.78910 -0.00013 0.00698 -0.00375 0.00322 1.79232 A9 1.93414 -0.00020 0.00394 -0.00235 0.00158 1.93572 A10 1.99512 -0.00022 -0.00209 -0.00088 -0.00297 1.99215 A11 2.16407 0.00030 -0.00647 0.00243 -0.00405 2.16002 A12 2.03308 -0.00017 0.00582 -0.00205 0.00375 2.03684 A13 2.08603 -0.00013 0.00069 -0.00039 0.00030 2.08632 A14 2.09555 0.00001 0.00079 -0.00043 0.00036 2.09591 A15 2.09219 0.00005 -0.00026 0.00027 0.00000 2.09219 A16 2.09542 -0.00006 -0.00053 0.00016 -0.00037 2.09505 A17 2.09932 0.00002 -0.00185 0.00084 -0.00102 2.09830 A18 2.08550 -0.00002 0.00103 -0.00055 0.00048 2.08598 A19 2.09835 -0.00001 0.00084 -0.00030 0.00054 2.09889 A20 2.09129 0.00002 0.00072 -0.00018 0.00054 2.09183 A21 2.09564 0.00001 0.00037 -0.00006 0.00031 2.09595 A22 2.09619 -0.00002 -0.00107 0.00023 -0.00084 2.09535 A23 2.09645 -0.00003 0.00079 -0.00055 0.00024 2.09669 A24 2.09970 -0.00004 -0.00141 0.00043 -0.00098 2.09872 A25 2.08698 0.00006 0.00063 0.00011 0.00074 2.08772 A26 2.09743 0.00011 -0.00111 0.00067 -0.00044 2.09700 A27 2.09445 -0.00005 -0.00111 0.00042 -0.00069 2.09376 A28 2.09129 -0.00006 0.00222 -0.00109 0.00112 2.09241 A29 2.18739 0.00043 0.00154 0.00033 0.00187 2.18926 A30 2.02211 -0.00030 -0.00154 -0.00006 -0.00160 2.02051 A31 2.07355 -0.00013 0.00003 -0.00030 -0.00027 2.07329 A32 2.09070 0.00003 -0.00069 0.00027 -0.00043 2.09027 A33 2.09604 0.00006 0.00029 0.00017 0.00046 2.09649 A34 2.09644 -0.00009 0.00039 -0.00043 -0.00004 2.09640 A35 2.09659 0.00008 0.00084 -0.00009 0.00075 2.09735 A36 2.09586 -0.00006 0.00014 -0.00029 -0.00015 2.09571 A37 2.09071 -0.00002 -0.00099 0.00039 -0.00060 2.09011 A38 2.11844 -0.00007 0.00006 -0.00017 -0.00012 2.11832 A39 2.08123 0.00004 -0.00002 0.00006 0.00004 2.08127 A40 2.08350 0.00003 -0.00004 0.00012 0.00007 2.08358 A41 2.08154 -0.00002 -0.00023 -0.00001 -0.00024 2.08130 A42 2.09826 0.00005 0.00006 0.00026 0.00031 2.09857 A43 2.10338 -0.00004 0.00018 -0.00025 -0.00007 2.10331 A44 2.10551 0.00011 -0.00002 0.00030 0.00028 2.10579 A45 2.07555 -0.00001 -0.00031 0.00006 -0.00026 2.07529 A46 2.10213 -0.00010 0.00035 -0.00037 -0.00003 2.10210 D1 2.60692 -0.00027 -0.02706 0.00058 -0.02646 2.58046 D2 0.30982 -0.00026 -0.02471 -0.00032 -0.02502 0.28480 D3 -0.54432 -0.00004 -0.01863 -0.00140 -0.02004 -0.56436 D4 -2.84142 -0.00003 -0.01628 -0.00230 -0.01860 -2.86002 D5 -0.06450 0.00026 0.01055 -0.00487 0.00567 -0.05883 D6 3.09521 0.00028 0.00820 -0.00304 0.00515 3.10037 D7 -1.22079 -0.00032 0.00218 -0.00603 -0.00382 -1.22462 D8 1.93892 -0.00030 -0.00016 -0.00420 -0.00434 1.93458 D9 3.08700 0.00003 0.00194 -0.00285 -0.00093 3.08607 D10 -0.03648 0.00005 -0.00040 -0.00102 -0.00144 -0.03792 D11 -1.56000 -0.00011 0.02556 0.00017 0.02572 -1.53427 D12 1.58286 -0.00009 0.01761 0.00421 0.02183 1.60469 D13 2.44406 -0.00007 0.03133 -0.00233 0.02901 2.47306 D14 -0.69627 -0.00004 0.02338 0.00172 0.02511 -0.67116 D15 0.43317 0.00037 0.02117 0.00458 0.02574 0.45892 D16 -2.70715 0.00040 0.01323 0.00862 0.02184 -2.68531 D17 3.12189 0.00001 -0.00777 0.00310 -0.00464 3.11725 D18 -0.02778 0.00001 -0.00948 0.00374 -0.00572 -0.03349 D19 -0.02101 -0.00002 0.00042 -0.00106 -0.00064 -0.02164 D20 3.11252 -0.00001 -0.00128 -0.00042 -0.00171 3.11080 D21 -3.11535 0.00001 0.00655 -0.00194 0.00465 -3.11070 D22 0.02072 -0.00002 0.00691 -0.00314 0.00380 0.02452 D23 0.02745 0.00003 -0.00098 0.00191 0.00093 0.02837 D24 -3.11967 0.00000 -0.00062 0.00071 0.00008 -3.11959 D25 0.00330 -0.00000 -0.00056 0.00029 -0.00026 0.00304 D26 3.13901 -0.00001 0.00166 -0.00124 0.00042 3.13943 D27 -3.13020 -0.00000 0.00115 -0.00035 0.00081 -3.12939 D28 0.00551 -0.00001 0.00337 -0.00188 0.00149 0.00700 D29 0.00815 0.00001 0.00120 -0.00033 0.00086 0.00901 D30 3.13824 -0.00000 0.00262 -0.00152 0.00110 3.13934 D31 -3.12752 0.00001 -0.00103 0.00121 0.00018 -3.12733 D32 0.00258 0.00001 0.00039 0.00002 0.00042 0.00299 D33 -0.00171 0.00001 -0.00173 0.00117 -0.00057 -0.00228 D34 3.12864 -0.00001 -0.00066 -0.00007 -0.00073 3.12791 D35 -3.13180 0.00001 -0.00317 0.00236 -0.00081 -3.13261 D36 -0.00145 0.00000 -0.00209 0.00112 -0.00097 -0.00242 D37 -0.01615 -0.00003 0.00163 -0.00196 -0.00033 -0.01648 D38 3.13095 -0.00000 0.00128 -0.00077 0.00052 3.13148 D39 3.13661 -0.00001 0.00057 -0.00074 -0.00016 3.13644 D40 0.00053 0.00001 0.00023 0.00045 0.00069 0.00121 D41 -3.13286 0.00002 -0.00458 0.00209 -0.00249 -3.13535 D42 0.00338 0.00004 -0.00753 0.00326 -0.00427 -0.00089 D43 -0.00987 0.00000 -0.00219 0.00021 -0.00198 -0.01185 D44 3.12637 0.00002 -0.00514 0.00138 -0.00375 3.12261 D45 3.13385 -0.00001 0.00213 -0.00010 0.00203 3.13588 D46 -0.01004 -0.00004 0.00629 -0.00454 0.00175 -0.00829 D47 0.00913 -0.00000 -0.00007 0.00160 0.00153 0.01066 D48 -3.13476 -0.00003 0.00409 -0.00284 0.00124 -3.13352 D49 0.00473 -0.00000 0.00164 -0.00101 0.00063 0.00536 D50 3.14001 0.00001 0.00074 0.00004 0.00078 3.14079 D51 -3.13151 -0.00002 0.00459 -0.00218 0.00240 -3.12910 D52 0.00377 -0.00000 0.00369 -0.00113 0.00256 0.00633 D53 0.00144 0.00000 0.00119 0.00005 0.00125 0.00268 D54 3.13772 0.00001 0.00036 0.00053 0.00089 3.13860 D55 -3.13386 -0.00001 0.00208 -0.00099 0.00109 -3.13277 D56 0.00242 -0.00000 0.00125 -0.00052 0.00073 0.00315 D57 -0.00225 0.00000 -0.00344 0.00174 -0.00170 -0.00395 D58 3.13849 -0.00000 -0.00130 0.00044 -0.00086 3.13763 D59 -3.13853 -0.00001 -0.00261 0.00127 -0.00134 -3.13986 D60 0.00222 -0.00001 -0.00047 -0.00003 -0.00050 0.00172 D61 -0.00314 -0.00000 0.00283 -0.00254 0.00028 -0.00285 D62 3.14079 0.00003 -0.00139 0.00196 0.00057 3.14136 D63 3.13931 0.00000 0.00068 -0.00124 -0.00056 3.13875 D64 0.00004 0.00003 -0.00354 0.00327 -0.00027 -0.00023 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.058337 0.001800 NO RMS Displacement 0.016832 0.001200 NO Predicted change in Energy=-2.439615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091806 0.049153 0.014339 2 6 0 0.093510 0.155627 1.497105 3 1 0 1.117763 0.015863 1.846345 4 35 0 -0.118157 2.169385 1.533566 5 6 0 -0.878646 -0.581023 2.376704 6 6 0 -2.137686 -0.081890 2.733971 7 6 0 -2.991532 -0.844020 3.532039 8 6 0 -2.594476 -2.105575 3.981402 9 6 0 -1.334000 -2.600586 3.639174 10 6 0 -0.473927 -1.839158 2.848397 11 1 0 0.509489 -2.224153 2.592370 12 1 0 -1.013848 -3.574902 3.995466 13 1 0 -3.259969 -2.696026 4.604196 14 1 0 -3.964609 -0.447261 3.805107 15 1 0 -2.444622 0.902386 2.395989 16 6 0 -0.854542 -0.419239 -0.898933 17 6 0 -2.116522 -1.007589 -0.559662 18 6 0 -2.961957 -1.438599 -1.560184 19 6 0 -2.585249 -1.307650 -2.909440 20 6 0 -1.352278 -0.744640 -3.272240 21 6 0 -0.494274 -0.306462 -2.284193 22 1 0 0.463929 0.131711 -2.542855 23 1 0 -1.079016 -0.655956 -4.317672 24 1 0 -3.261285 -1.654597 -3.685073 25 1 0 -3.917709 -1.885194 -1.309180 26 1 0 -2.401657 -1.119101 0.476383 27 1 0 1.018419 0.416496 -0.421030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486584 0.000000 3 H 2.099986 1.091145 0.000000 4 Br 2.616776 2.025181 2.502596 0.000000 5 C 2.630526 1.503806 2.150163 2.975562 0.000000 6 C 3.519120 2.562125 3.375704 3.253876 1.400698 7 C 4.762242 3.828542 4.524076 4.618527 2.422448 8 C 5.253242 4.302329 4.779088 5.513560 2.800605 9 C 4.710995 3.771333 4.008888 5.353922 2.424833 10 C 3.452196 2.475306 2.641720 4.233647 1.403280 11 H 3.462459 2.652545 2.438078 4.562695 2.161783 12 H 5.495964 4.624380 4.696390 6.313482 3.406168 13 H 6.311671 5.388113 5.841628 6.555302 3.886600 14 H 5.574123 4.707300 5.466418 5.177058 3.403145 15 H 3.582420 2.794236 3.711956 2.785947 2.157117 16 C 1.396078 2.640127 3.408204 3.627712 3.279719 17 C 2.514537 3.235367 4.158957 4.297468 3.215049 18 C 3.744062 4.607000 5.510355 5.538595 4.535935 19 C 4.189991 5.360463 6.171019 6.157648 5.602124 20 C 3.676560 5.064329 5.734055 5.754161 5.671125 21 C 2.398584 3.854508 4.445661 4.565804 4.684772 22 H 2.585447 4.056977 4.439144 4.594361 5.149035 23 H 4.542503 5.987079 6.578168 6.568318 6.697793 24 H 5.275570 6.433236 7.250040 7.192794 6.601111 25 H 4.644310 5.303778 6.239177 6.241588 4.952020 26 H 2.792071 2.982056 3.943508 4.140791 2.494055 27 H 1.087703 2.145402 2.304640 2.860922 3.524374 6 7 8 9 10 6 C 0.000000 7 C 1.395281 0.000000 8 C 2.420753 1.396818 0.000000 9 C 2.794483 2.417523 1.396766 0.000000 10 C 2.422638 2.792132 2.418968 1.394570 0.000000 11 H 3.408354 3.878775 3.402656 2.153126 1.086682 12 H 3.880144 3.403486 2.158125 1.085695 2.149439 13 H 3.404552 2.156735 1.085996 2.156324 3.402805 14 H 2.149064 1.085754 2.158321 3.403593 3.877825 15 H 1.085007 2.153985 3.403501 3.879407 3.406519 16 C 3.867590 4.937680 5.448740 5.057922 4.025360 17 C 3.421313 4.187411 4.696304 4.558531 3.873563 18 C 4.578193 5.126903 5.593664 5.570797 5.078024 19 C 5.792313 6.470910 6.936892 6.791293 6.155718 20 C 6.093494 6.999660 7.484018 7.156292 6.279464 21 C 5.285187 6.352466 6.848747 6.407373 5.356590 22 H 5.887183 7.056671 7.544880 6.993961 5.816313 23 H 7.153741 8.081526 8.559944 8.194999 7.288254 24 H 6.703731 7.267497 7.708622 7.632426 7.105608 25 H 4.771526 5.037782 5.458001 5.627926 5.398815 26 H 2.498438 3.124205 3.646295 3.652114 3.140234 27 H 4.490369 5.770214 6.228584 5.578702 4.243139 11 12 13 14 15 11 H 0.000000 12 H 2.472601 0.000000 13 H 4.298712 2.487576 0.000000 14 H 4.964436 4.304110 2.488375 0.000000 15 H 4.305878 4.965032 4.299946 2.473362 0.000000 16 C 4.160228 5.825696 6.422949 5.639264 3.889931 17 C 4.279166 5.343798 5.551912 4.772902 3.534335 18 C 5.469162 6.262920 6.298374 5.547468 4.625921 19 C 6.378659 7.435554 7.670565 6.908548 5.749053 20 C 6.328411 7.806693 8.335793 7.549937 6.002894 21 C 5.335349 7.098364 7.798012 7.010180 5.212416 22 H 5.650018 7.659794 8.540718 7.761687 5.783234 23 H 7.261630 8.810946 9.408410 8.622629 7.026134 24 H 7.345027 8.229777 8.354434 7.619391 6.647136 25 H 5.910758 6.279076 6.004839 5.312794 4.865066 26 H 3.764745 4.510090 4.501359 3.738260 2.788036 27 H 4.038888 6.290215 7.296938 6.590666 4.490472 16 17 18 19 20 16 C 0.000000 17 C 1.433128 0.000000 18 C 2.432601 1.378976 0.000000 19 C 2.797635 2.414788 1.406964 0.000000 20 C 2.446674 2.830422 2.450261 1.403147 0.000000 21 C 1.435777 2.469267 2.809873 2.401144 1.380003 22 H 2.178162 3.448157 3.894639 3.391700 2.144435 23 H 3.434269 3.914423 3.429539 2.162536 1.084189 24 H 3.883439 3.390767 2.156712 1.085819 2.154706 25 H 3.420573 2.139216 1.084395 2.160981 3.425770 26 H 2.185147 1.080336 2.136263 3.396035 3.910702 27 H 2.105903 3.446026 4.536788 4.706516 3.885594 21 22 23 24 25 21 C 0.000000 22 H 1.084921 0.000000 23 H 2.144553 2.480136 0.000000 24 H 3.381758 4.286347 2.481887 0.000000 25 H 3.893964 4.978816 4.315116 2.475669 0.000000 26 H 3.452430 4.346483 4.994682 4.282924 2.464457 27 H 2.506449 2.211494 4.553374 5.767085 5.518329 26 27 26 H 0.000000 27 H 3.854910 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 0.816291 0.820439 0.948545 2 6 0 -0.668024 0.839840 0.868765 3 1 0 -1.053073 1.246385 1.805277 4 35 0 -0.760774 2.432222 -0.379062 5 6 0 -1.484095 -0.341099 0.420605 6 6 0 -1.806843 -0.601548 -0.917287 7 6 0 -2.545378 -1.737544 -1.250285 8 6 0 -2.969384 -2.618056 -0.252278 9 6 0 -2.661846 -2.354081 1.084395 10 6 0 -1.930817 -1.215739 1.422922 11 1 0 -1.701879 -1.009295 2.464961 12 1 0 -2.999079 -3.027418 1.866459 13 1 0 -3.545891 -3.500481 -0.513718 14 1 0 -2.792124 -1.929376 -2.290083 15 1 0 -1.488742 0.086333 -1.693735 16 6 0 1.781090 -0.032866 0.409965 17 6 0 1.511403 -1.215351 -0.353483 18 6 0 2.558119 -1.979380 -0.824885 19 6 0 3.886406 -1.603900 -0.552457 20 6 0 4.181560 -0.457092 0.200230 21 6 0 3.146572 0.320263 0.678695 22 1 0 3.352673 1.210911 1.262922 23 1 0 5.211897 -0.186837 0.402305 24 1 0 4.699083 -2.217968 -0.928594 25 1 0 2.359839 -2.875497 -1.402441 26 1 0 0.491648 -1.510773 -0.553361 27 1 0 1.202403 1.642912 1.546503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5138538 0.3747112 0.2488740 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 1211.8737174605 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= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001356 0.000500 -0.006398 Ang= 0.75 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= 14599308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1334 183. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1077 230. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -3112.21358757 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 -0.000318253 0.000136648 0.000713758 2 6 0.000063760 -0.000906372 -0.001003373 3 1 0.000056817 0.000071702 0.000215096 4 35 0.000454003 0.000543225 0.000247369 5 6 -0.000093903 0.000597984 0.000173630 6 6 -0.000609377 -0.000163450 0.000513745 7 6 0.000326567 0.000268131 -0.000377232 8 6 0.000264354 -0.000395726 0.000043652 9 6 -0.000383649 -0.000117107 0.000251270 10 6 0.000249437 0.000364307 -0.000076447 11 1 -0.000051820 -0.000074692 0.000018345 12 1 0.000053140 -0.000079217 0.000002883 13 1 0.000004050 0.000032463 0.000028618 14 1 -0.000028683 0.000008366 0.000048656 15 1 -0.000021077 -0.000138537 0.000004912 16 6 0.000364709 -0.000203497 -0.000513930 17 6 0.000281257 -0.000069488 -0.000250053 18 6 -0.000148009 -0.000098543 -0.000065188 19 6 -0.000073888 -0.000032407 0.000017190 20 6 0.000185815 0.000145960 0.000005545 21 6 -0.000320053 -0.000155900 0.000062448 22 1 0.000111614 0.000171704 -0.000089037 23 1 0.000037189 -0.000015714 0.000023438 24 1 -0.000012838 -0.000023645 -0.000018196 25 1 0.000039398 -0.000000077 0.000049604 26 1 -0.000154608 0.000063468 0.000052742 27 1 -0.000275951 0.000070412 -0.000079447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003373 RMS 0.000275397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017461 RMS 0.000234477 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= -3.95D-05 DEPred=-2.44D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-02 DXNew= 1.8355D+00 2.4370D-01 Trust test= 1.62D+00 RLast= 8.12D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00822 0.01649 0.01824 0.01880 Eigenvalues --- 0.01922 0.02010 0.02036 0.02054 0.02070 Eigenvalues --- 0.02082 0.02125 0.02133 0.02140 0.02144 Eigenvalues --- 0.02151 0.02156 0.02168 0.02192 0.02223 Eigenvalues --- 0.02304 0.02400 0.04374 0.06631 0.10366 Eigenvalues --- 0.12956 0.14403 0.15425 0.15973 0.15990 Eigenvalues --- 0.15999 0.16000 0.16004 0.16008 0.16017 Eigenvalues --- 0.16062 0.16169 0.16578 0.19039 0.21988 Eigenvalues --- 0.21998 0.22032 0.22388 0.23359 0.23634 Eigenvalues --- 0.24920 0.29752 0.32051 0.34448 0.34938 Eigenvalues --- 0.35078 0.35162 0.35191 0.35235 0.35298 Eigenvalues --- 0.35463 0.35467 0.35535 0.35606 0.36194 Eigenvalues --- 0.37431 0.39818 0.40467 0.41022 0.42088 Eigenvalues --- 0.42473 0.43448 0.44769 0.44875 0.45840 Eigenvalues --- 0.46408 0.46790 0.47119 0.48283 0.73506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-5.94618710D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72254 -1.55435 -0.37964 0.21146 Iteration 1 RMS(Cart)= 0.02887987 RMS(Int)= 0.00030409 Iteration 2 RMS(Cart)= 0.00061014 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80924 0.00010 -0.00203 0.00036 -0.00167 2.80757 R2 4.94499 0.00023 0.00934 0.00292 0.01222 4.95722 R3 2.63820 0.00034 -0.00021 -0.00014 -0.00035 2.63785 R4 2.05546 -0.00018 0.00007 -0.00017 -0.00009 2.05537 R5 2.06196 0.00012 0.00042 0.00015 0.00057 2.06254 R6 3.82704 0.00019 -0.00102 0.00335 0.00237 3.82940 R7 2.84178 0.00041 -0.00360 0.00170 -0.00190 2.83988 R8 2.64694 0.00035 0.00134 0.00010 0.00143 2.64837 R9 2.65182 0.00010 -0.00112 0.00045 -0.00067 2.65114 R10 2.63670 -0.00028 -0.00015 -0.00035 -0.00050 2.63620 R11 2.05037 -0.00012 0.00001 -0.00005 -0.00004 2.05033 R12 2.63960 0.00025 0.00050 0.00016 0.00066 2.64026 R13 2.05178 0.00004 -0.00040 0.00023 -0.00017 2.05161 R14 2.63951 -0.00034 0.00023 -0.00045 -0.00022 2.63928 R15 2.05223 -0.00000 0.00007 -0.00003 0.00005 2.05228 R16 2.63536 0.00028 -0.00096 0.00077 -0.00019 2.63517 R17 2.05167 0.00008 -0.00037 0.00024 -0.00013 2.05154 R18 2.05353 -0.00003 0.00042 -0.00024 0.00018 2.05371 R19 2.70822 -0.00003 0.00010 -0.00004 0.00005 2.70827 R20 2.71323 -0.00001 0.00164 -0.00042 0.00122 2.71445 R21 2.60589 0.00011 -0.00010 0.00002 -0.00008 2.60581 R22 2.04154 0.00008 -0.00097 0.00057 -0.00040 2.04114 R23 2.65878 0.00000 -0.00057 0.00028 -0.00028 2.65849 R24 2.04921 -0.00002 0.00024 -0.00013 0.00011 2.04932 R25 2.65156 0.00010 -0.00055 0.00048 -0.00007 2.65149 R26 2.05190 0.00003 -0.00010 0.00008 -0.00001 2.05189 R27 2.60783 -0.00013 0.00030 -0.00031 -0.00001 2.60782 R28 2.04882 -0.00001 0.00007 -0.00005 0.00002 2.04884 R29 2.05020 0.00019 -0.00087 0.00059 -0.00028 2.04992 A1 2.31488 0.00083 0.00210 0.00033 0.00243 2.31731 A2 1.95419 -0.00015 -0.00189 0.00102 -0.00094 1.95325 A3 2.21086 0.00065 0.02914 0.00130 0.03051 2.24137 A4 1.59790 -0.00031 -0.01925 -0.00158 -0.02071 1.57719 A5 2.01411 -0.00068 -0.00015 -0.00135 -0.00150 2.01261 A6 1.88720 -0.00030 -0.00480 0.00100 -0.00380 1.88339 A7 2.15027 0.00102 0.00008 0.00175 0.00183 2.15211 A8 1.79232 -0.00025 0.00530 -0.00345 0.00186 1.79417 A9 1.93572 -0.00047 0.00212 -0.00182 0.00030 1.93602 A10 1.99215 -0.00015 -0.00693 0.00193 -0.00496 1.98719 A11 2.16002 0.00098 -0.00646 0.00355 -0.00291 2.15711 A12 2.03684 -0.00071 0.00609 -0.00288 0.00321 2.04005 A13 2.08632 -0.00027 0.00036 -0.00067 -0.00032 2.08601 A14 2.09591 -0.00002 0.00063 -0.00026 0.00037 2.09628 A15 2.09219 0.00004 -0.00010 0.00000 -0.00009 2.09210 A16 2.09505 -0.00002 -0.00055 0.00025 -0.00029 2.09476 A17 2.09830 0.00022 -0.00177 0.00107 -0.00070 2.09760 A18 2.08598 -0.00009 0.00090 -0.00038 0.00052 2.08650 A19 2.09889 -0.00012 0.00088 -0.00069 0.00018 2.09907 A20 2.09183 -0.00006 0.00092 -0.00047 0.00045 2.09228 A21 2.09595 -0.00000 0.00045 -0.00022 0.00022 2.09617 A22 2.09535 0.00006 -0.00136 0.00069 -0.00067 2.09468 A23 2.09669 -0.00009 0.00039 -0.00042 -0.00003 2.09666 A24 2.09872 0.00007 -0.00188 0.00093 -0.00094 2.09778 A25 2.08772 0.00002 0.00149 -0.00051 0.00097 2.08869 A26 2.09700 0.00022 -0.00057 0.00079 0.00022 2.09722 A27 2.09376 -0.00002 -0.00131 0.00039 -0.00091 2.09284 A28 2.09241 -0.00020 0.00186 -0.00117 0.00069 2.09310 A29 2.18926 0.00038 0.00336 -0.00121 0.00215 2.19140 A30 2.02051 -0.00024 -0.00266 0.00106 -0.00160 2.01891 A31 2.07329 -0.00015 -0.00069 0.00013 -0.00056 2.07273 A32 2.09027 0.00010 -0.00076 0.00045 -0.00031 2.08996 A33 2.09649 0.00005 0.00097 -0.00032 0.00065 2.09714 A34 2.09640 -0.00014 -0.00023 -0.00013 -0.00036 2.09604 A35 2.09735 -0.00003 0.00149 -0.00067 0.00082 2.09817 A36 2.09571 -0.00004 -0.00045 0.00002 -0.00043 2.09528 A37 2.09011 0.00007 -0.00104 0.00065 -0.00039 2.08972 A38 2.11832 -0.00007 -0.00028 0.00013 -0.00015 2.11817 A39 2.08127 0.00003 0.00027 -0.00024 0.00003 2.08130 A40 2.08358 0.00004 0.00000 0.00011 0.00011 2.08369 A41 2.08130 0.00000 -0.00050 0.00014 -0.00037 2.08093 A42 2.09857 0.00003 0.00074 -0.00017 0.00056 2.09914 A43 2.10331 -0.00003 -0.00024 0.00004 -0.00020 2.10312 A44 2.10579 0.00014 0.00071 -0.00016 0.00054 2.10633 A45 2.07529 -0.00003 -0.00028 0.00001 -0.00027 2.07502 A46 2.10210 -0.00011 -0.00042 0.00015 -0.00027 2.10183 D1 2.58046 -0.00016 -0.04637 0.00153 -0.04483 2.53562 D2 0.28480 -0.00012 -0.04419 0.00145 -0.04274 0.24206 D3 -0.56436 0.00002 -0.03509 0.00043 -0.03469 -0.59905 D4 -2.86002 0.00006 -0.03291 0.00035 -0.03260 -2.89262 D5 -0.05883 0.00027 0.00622 -0.00283 0.00337 -0.05546 D6 3.10037 0.00029 0.00592 -0.00157 0.00433 3.10470 D7 -1.22462 -0.00053 -0.01005 -0.00435 -0.01439 -1.23901 D8 1.93458 -0.00051 -0.01035 -0.00309 -0.01344 1.92114 D9 3.08607 0.00008 -0.00536 -0.00170 -0.00704 3.07903 D10 -0.03792 0.00010 -0.00566 -0.00044 -0.00608 -0.04400 D11 -1.53427 -0.00020 0.04181 0.00001 0.04181 -1.49246 D12 1.60469 -0.00013 0.03574 0.00236 0.03809 1.64278 D13 2.47306 -0.00025 0.04688 -0.00128 0.04559 2.51866 D14 -0.67116 -0.00018 0.04081 0.00107 0.04187 -0.62929 D15 0.45892 0.00048 0.04307 0.00310 0.04619 0.50510 D16 -2.68531 0.00054 0.03701 0.00545 0.04246 -2.64285 D17 3.11725 0.00006 -0.00706 0.00309 -0.00396 3.11328 D18 -0.03349 0.00007 -0.00743 0.00209 -0.00533 -0.03882 D19 -0.02164 -0.00001 -0.00083 0.00068 -0.00015 -0.02179 D20 3.11080 0.00000 -0.00120 -0.00031 -0.00151 3.10929 D21 -3.11070 -0.00005 0.00727 -0.00359 0.00370 -3.10701 D22 0.02452 -0.00007 0.00543 -0.00249 0.00296 0.02748 D23 0.02837 0.00001 0.00147 -0.00134 0.00013 0.02850 D24 -3.11959 0.00000 -0.00037 -0.00024 -0.00061 -3.12020 D25 0.00304 0.00001 -0.00061 0.00052 -0.00010 0.00294 D26 3.13943 -0.00002 0.00079 -0.00102 -0.00023 3.13920 D27 -3.12939 -0.00000 -0.00025 0.00152 0.00127 -3.12812 D28 0.00700 -0.00003 0.00116 -0.00002 0.00114 0.00814 D29 0.00901 -0.00001 0.00141 -0.00104 0.00037 0.00938 D30 3.13934 -0.00003 0.00217 -0.00160 0.00057 3.13991 D31 -3.12733 0.00002 -0.00001 0.00051 0.00050 -3.12684 D32 0.00299 0.00000 0.00075 -0.00006 0.00069 0.00369 D33 -0.00228 0.00001 -0.00077 0.00037 -0.00040 -0.00267 D34 3.12791 0.00000 -0.00096 0.00057 -0.00038 3.12753 D35 -3.13261 0.00003 -0.00154 0.00094 -0.00060 -3.13321 D36 -0.00242 0.00002 -0.00172 0.00114 -0.00058 -0.00300 D37 -0.01648 -0.00001 -0.00068 0.00081 0.00014 -0.01634 D38 3.13148 -0.00000 0.00117 -0.00029 0.00088 3.13236 D39 3.13644 -0.00001 -0.00047 0.00061 0.00013 3.13658 D40 0.00121 0.00001 0.00137 -0.00050 0.00088 0.00209 D41 -3.13535 0.00006 -0.00322 0.00331 0.00010 -3.13525 D42 -0.00089 0.00009 -0.00690 0.00418 -0.00272 -0.00361 D43 -0.01185 0.00004 -0.00292 0.00203 -0.00090 -0.01275 D44 3.12261 0.00006 -0.00661 0.00290 -0.00371 3.11890 D45 3.13588 -0.00005 0.00193 -0.00221 -0.00028 3.13561 D46 -0.00829 -0.00007 0.00221 -0.00257 -0.00036 -0.00865 D47 0.01066 -0.00003 0.00161 -0.00103 0.00058 0.01124 D48 -3.13352 -0.00005 0.00188 -0.00139 0.00050 -3.13302 D49 0.00536 -0.00001 0.00112 -0.00109 0.00003 0.00539 D50 3.14079 -0.00001 0.00110 -0.00132 -0.00021 3.14058 D51 -3.12910 -0.00004 0.00480 -0.00196 0.00284 -3.12627 D52 0.00633 -0.00004 0.00478 -0.00219 0.00260 0.00893 D53 0.00268 -0.00002 0.00210 -0.00089 0.00121 0.00389 D54 3.13860 -0.00001 0.00142 -0.00067 0.00075 3.13936 D55 -3.13277 -0.00002 0.00211 -0.00067 0.00144 -3.13132 D56 0.00315 -0.00001 0.00144 -0.00044 0.00099 0.00414 D57 -0.00395 0.00002 -0.00342 0.00190 -0.00152 -0.00547 D58 3.13763 0.00000 -0.00183 0.00061 -0.00122 3.13641 D59 -3.13986 0.00001 -0.00274 0.00168 -0.00106 -3.14093 D60 0.00172 -0.00001 -0.00115 0.00038 -0.00076 0.00096 D61 -0.00285 0.00000 0.00151 -0.00090 0.00061 -0.00225 D62 3.14136 0.00002 0.00123 -0.00054 0.00069 -3.14114 D63 3.13875 0.00002 -0.00009 0.00039 0.00031 3.13905 D64 -0.00023 0.00004 -0.00037 0.00076 0.00039 0.00016 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.105060 0.001800 NO RMS Displacement 0.028859 0.001200 NO Predicted change in Energy=-2.917667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087685 0.055671 0.012120 2 6 0 0.107019 0.140160 1.495290 3 1 0 1.132656 -0.029421 1.827808 4 35 0 -0.062562 2.157953 1.573930 5 6 0 -0.869882 -0.586701 2.376054 6 6 0 -2.133189 -0.082685 2.713850 7 6 0 -2.996530 -0.834867 3.510678 8 6 0 -2.604831 -2.091819 3.978354 9 6 0 -1.340952 -2.591230 3.656133 10 6 0 -0.471643 -1.839312 2.866531 11 1 0 0.514319 -2.227395 2.624964 12 1 0 -1.026332 -3.561597 4.027600 13 1 0 -3.277391 -2.675590 4.599895 14 1 0 -3.972203 -0.434655 3.768667 15 1 0 -2.435139 0.898416 2.362478 16 6 0 -0.858623 -0.418172 -0.898093 17 6 0 -2.106486 -1.035298 -0.557606 18 6 0 -2.951331 -1.467744 -1.557949 19 6 0 -2.588694 -1.310591 -2.908106 20 6 0 -1.369067 -0.720438 -3.272726 21 6 0 -0.511751 -0.279918 -2.285131 22 1 0 0.435886 0.179582 -2.545087 23 1 0 -1.105277 -0.612461 -4.318787 24 1 0 -3.264913 -1.658674 -3.683060 25 1 0 -3.896336 -1.936223 -1.305897 26 1 0 -2.380487 -1.169755 0.478501 27 1 0 1.005007 0.439762 -0.428319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485701 0.000000 3 H 2.096647 1.091447 0.000000 4 Br 2.623245 2.026433 2.505515 0.000000 5 C 2.630164 1.502799 2.149719 2.971244 0.000000 6 C 3.500110 2.559898 3.384324 3.256896 1.401457 7 C 4.748195 3.826811 4.531111 4.616940 2.423137 8 C 5.252844 4.301332 4.779868 5.504993 2.800499 9 C 4.725031 3.771783 4.003045 5.340842 2.424592 10 C 3.471523 2.476582 2.632191 4.220935 1.402925 11 H 3.495906 2.654688 2.418447 4.546288 2.160982 12 H 5.518128 4.626022 4.687918 6.297825 3.406184 13 H 6.311196 5.387137 5.842532 6.546352 3.886518 14 H 5.552905 4.705178 5.476379 5.179168 3.403951 15 H 3.549514 2.790973 3.725038 2.799530 2.157727 16 C 1.395891 2.640546 3.398067 3.658009 3.278501 17 C 2.515787 3.239704 4.146568 4.349474 3.215088 18 C 3.744533 4.610979 5.496460 5.594581 4.537075 19 C 4.190154 5.362970 6.157818 6.204900 5.603631 20 C 3.676232 5.064922 5.722899 5.786378 5.672371 21 C 2.397771 3.853690 4.436563 4.586648 4.684978 22 H 2.583777 4.053931 4.432988 4.596596 5.148771 23 H 4.541620 5.986618 6.567261 6.594434 6.699028 24 H 5.275722 6.435917 7.236211 7.242764 6.602890 25 H 4.645130 5.308942 6.224690 6.305038 4.953524 26 H 2.794826 2.989552 3.932323 4.200760 2.494511 27 H 1.087654 2.143926 2.307929 2.846205 3.526094 6 7 8 9 10 6 C 0.000000 7 C 1.395017 0.000000 8 C 2.420338 1.397168 0.000000 9 C 2.794340 2.418038 1.396649 0.000000 10 C 2.422764 2.792649 2.418759 1.394471 0.000000 11 H 3.408368 3.879392 3.402813 2.153535 1.086777 12 H 3.879936 3.403520 2.157390 1.085627 2.149890 13 H 3.404338 2.157206 1.086020 2.155829 3.402371 14 H 2.149068 1.085663 2.158673 3.403963 3.878250 15 H 1.084986 2.153553 3.403139 3.879229 3.406544 16 C 3.844892 4.917473 5.443351 5.069102 4.042498 17 C 3.407434 4.169327 4.683964 4.556596 3.878642 18 C 4.564648 5.108185 5.582131 5.571552 5.085562 19 C 5.772488 6.449297 6.930650 6.803391 6.173159 20 C 6.068748 6.976841 7.482377 7.177029 6.304580 21 C 5.259066 6.330364 6.848008 6.428714 5.382653 22 H 5.858783 7.034407 7.547218 7.020661 5.846807 23 H 7.127078 8.057719 8.560357 8.220123 7.316793 24 H 6.684683 7.245726 7.701985 7.644281 7.122649 25 H 4.764730 5.022154 5.442012 5.619676 5.398803 26 H 2.497931 3.112195 3.626224 3.632984 3.129645 27 H 4.471515 5.757836 6.233666 5.601177 4.269744 11 12 13 14 15 11 H 0.000000 12 H 2.474083 0.000000 13 H 4.298638 2.485920 0.000000 14 H 4.964962 4.303832 2.489074 0.000000 15 H 4.305681 4.964784 4.299876 2.473259 0.000000 16 C 4.191681 5.845656 6.416716 5.610107 3.853587 17 C 4.291674 5.345375 5.537273 4.749559 3.517691 18 C 5.484940 6.268030 6.283649 5.521077 4.608136 19 C 6.409687 7.457347 7.662089 6.874639 5.716848 20 C 6.371877 7.841200 8.333215 7.512603 5.959256 21 C 5.380941 7.133357 7.796896 6.974751 5.166059 22 H 5.703430 7.702903 8.543488 7.724767 5.730943 23 H 7.310731 8.852447 9.408372 8.582412 6.977865 24 H 7.375446 8.251462 8.345155 7.584637 6.616325 25 H 5.915262 6.270961 5.983989 5.292604 4.860787 26 H 3.755770 4.488958 4.478600 3.728153 2.798158 27 H 4.083753 6.323956 7.302553 6.569012 4.453484 16 17 18 19 20 16 C 0.000000 17 C 1.433157 0.000000 18 C 2.432373 1.378934 0.000000 19 C 2.798162 2.415194 1.406814 0.000000 20 C 2.447611 2.831043 2.449998 1.403111 0.000000 21 C 1.436423 2.469438 2.809142 2.400849 1.379997 22 H 2.178452 3.448140 3.893760 3.391236 2.144143 23 H 3.435074 3.915060 3.429527 2.162853 1.084199 24 H 3.883956 3.391019 2.156591 1.085812 2.154737 25 H 3.420305 2.138965 1.084453 2.160652 3.425441 26 H 2.185397 1.080126 2.135835 3.395923 3.911082 27 H 2.104722 3.445853 4.535113 4.704016 3.882389 21 22 23 24 25 21 C 0.000000 22 H 1.084773 0.000000 23 H 2.144438 2.479623 0.000000 24 H 3.381579 4.286034 2.482487 0.000000 25 H 3.893285 4.977989 4.315075 2.475203 0.000000 26 H 3.452774 4.346809 4.995069 4.282504 2.463605 27 H 2.503247 2.207328 4.549309 5.764459 5.517120 26 27 26 H 0.000000 27 H 3.856739 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 0.810346 0.846453 0.920932 2 6 0 -0.674080 0.828987 0.861926 3 1 0 -1.052247 1.217725 1.809095 4 35 0 -0.834913 2.426016 -0.375030 5 6 0 -1.468254 -0.366773 0.417120 6 6 0 -1.761373 -0.647647 -0.924250 7 6 0 -2.476663 -1.797813 -1.258238 8 6 0 -2.906984 -2.672775 -0.257567 9 6 0 -2.629640 -2.388766 1.081480 10 6 0 -1.921864 -1.236083 1.420483 11 1 0 -1.715350 -1.013908 2.464070 12 1 0 -2.972890 -3.058334 1.864067 13 1 0 -3.465101 -3.566990 -0.518955 14 1 0 -2.700650 -2.005351 -2.300074 15 1 0 -1.439325 0.036428 -1.702403 16 6 0 1.789747 -0.001098 0.400408 17 6 0 1.543875 -1.214910 -0.320802 18 6 0 2.605960 -1.966978 -0.776686 19 6 0 3.926597 -1.549500 -0.530201 20 6 0 4.199255 -0.371952 0.182370 21 6 0 3.148864 0.394470 0.644615 22 1 0 3.337378 1.308660 1.197292 23 1 0 5.223975 -0.069331 0.366374 24 1 0 4.751119 -2.154811 -0.894548 25 1 0 2.425597 -2.886759 -1.322130 26 1 0 0.530822 -1.544603 -0.498847 27 1 0 1.183920 1.693017 1.492564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5129336 0.3740711 0.2475088 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 1210.8627612997 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= 4.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999944 0.002215 0.000705 -0.010297 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= 14375163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1169 157. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2173 1942. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -3112.21364877 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000263353 -0.000503869 0.000315236 2 6 0.000147245 -0.001022838 -0.000833104 3 1 0.000060906 0.000288503 0.000347204 4 35 0.000441000 0.000655863 0.000282943 5 6 -0.000619277 0.000701032 0.000203868 6 6 -0.000502907 -0.000205271 0.000570968 7 6 0.000544754 0.000155097 -0.000422191 8 6 0.000233685 -0.000407666 0.000052463 9 6 -0.000615305 -0.000191802 0.000407942 10 6 0.000580160 0.000410267 -0.000265546 11 1 -0.000138736 -0.000131877 0.000069782 12 1 0.000145669 -0.000111160 -0.000037395 13 1 -0.000016549 0.000089939 0.000043424 14 1 -0.000079024 0.000021757 0.000049748 15 1 0.000008046 -0.000063195 -0.000058137 16 6 0.000505993 0.000251089 -0.000795606 17 6 0.000303827 -0.000130111 -0.000267249 18 6 -0.000354929 -0.000194397 0.000090718 19 6 -0.000035801 -0.000005657 -0.000036341 20 6 0.000335688 0.000274734 0.000092601 21 6 -0.000489390 -0.000275879 0.000097935 22 1 0.000193823 0.000245423 -0.000103272 23 1 -0.000013514 -0.000020513 0.000017907 24 1 -0.000016465 -0.000052251 -0.000014412 25 1 0.000078208 0.000009908 0.000048618 26 1 -0.000172668 0.000137245 0.000158838 27 1 -0.000261087 0.000075630 -0.000016943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022838 RMS 0.000328033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064233 RMS 0.000230755 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= -6.12D-05 DEPred=-2.92D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.8355D+00 4.1695D-01 Trust test= 2.10D+00 RLast= 1.39D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00830 0.01660 0.01807 0.01872 Eigenvalues --- 0.01932 0.02010 0.02038 0.02054 0.02069 Eigenvalues --- 0.02083 0.02125 0.02134 0.02139 0.02147 Eigenvalues --- 0.02151 0.02155 0.02166 0.02200 0.02222 Eigenvalues --- 0.02324 0.02462 0.04392 0.06887 0.10223 Eigenvalues --- 0.12922 0.14023 0.14963 0.15972 0.15991 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16022 Eigenvalues --- 0.16066 0.16162 0.16589 0.18883 0.21993 Eigenvalues --- 0.22004 0.22039 0.22480 0.23357 0.23649 Eigenvalues --- 0.25561 0.29480 0.31374 0.34564 0.34969 Eigenvalues --- 0.35074 0.35153 0.35206 0.35234 0.35299 Eigenvalues --- 0.35460 0.35465 0.35542 0.35575 0.36226 Eigenvalues --- 0.37569 0.39833 0.40517 0.41000 0.42304 Eigenvalues --- 0.43138 0.43462 0.44791 0.44948 0.45808 Eigenvalues --- 0.46406 0.46833 0.47960 0.48713 0.62820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-7.53271983D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70988 -1.48805 -0.67865 0.24088 0.21595 Iteration 1 RMS(Cart)= 0.04943540 RMS(Int)= 0.00088701 Iteration 2 RMS(Cart)= 0.00174483 RMS(Int)= 0.00005244 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00005243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80757 0.00038 -0.00408 0.00227 -0.00180 2.80577 R2 4.95722 0.00032 0.02326 0.00490 0.02810 4.98532 R3 2.63785 0.00016 -0.00043 -0.00075 -0.00118 2.63667 R4 2.05537 -0.00019 -0.00048 0.00008 -0.00040 2.05497 R5 2.06254 0.00012 0.00108 -0.00002 0.00107 2.06360 R6 3.82940 0.00025 0.00453 0.00213 0.00672 3.83613 R7 2.83988 0.00053 -0.00250 0.00091 -0.00159 2.83829 R8 2.64837 0.00012 0.00272 -0.00078 0.00194 2.65031 R9 2.65114 0.00021 -0.00104 0.00040 -0.00064 2.65050 R10 2.63620 -0.00029 -0.00131 -0.00007 -0.00138 2.63482 R11 2.05033 -0.00004 -0.00017 0.00027 0.00010 2.05043 R12 2.64026 0.00022 0.00155 -0.00023 0.00132 2.64159 R13 2.05161 0.00009 -0.00024 0.00027 0.00003 2.05164 R14 2.63928 -0.00036 -0.00085 -0.00004 -0.00089 2.63840 R15 2.05228 -0.00001 0.00006 -0.00005 0.00001 2.05229 R16 2.63517 0.00045 -0.00002 0.00076 0.00074 2.63591 R17 2.05154 0.00013 -0.00009 0.00017 0.00008 2.05161 R18 2.05371 -0.00010 0.00036 -0.00039 -0.00003 2.05368 R19 2.70827 0.00004 -0.00000 0.00038 0.00038 2.70866 R20 2.71445 -0.00015 0.00206 -0.00054 0.00152 2.71596 R21 2.60581 0.00007 0.00003 -0.00017 -0.00013 2.60567 R22 2.04114 0.00018 -0.00033 0.00028 -0.00004 2.04110 R23 2.65849 0.00011 -0.00052 0.00046 -0.00006 2.65844 R24 2.04932 -0.00006 0.00016 -0.00020 -0.00005 2.04927 R25 2.65149 0.00022 0.00012 0.00049 0.00061 2.65211 R26 2.05189 0.00004 0.00001 0.00003 0.00004 2.05193 R27 2.60782 -0.00022 -0.00023 -0.00035 -0.00058 2.60723 R28 2.04884 -0.00002 0.00001 -0.00004 -0.00003 2.04881 R29 2.04992 0.00030 -0.00021 0.00052 0.00031 2.05024 A1 2.31731 0.00061 0.00513 -0.00076 0.00437 2.32167 A2 1.95325 -0.00011 -0.00055 -0.00101 -0.00177 1.95148 A3 2.24137 0.00048 0.05060 -0.00089 0.04986 2.29123 A4 1.57719 -0.00030 -0.03356 -0.00260 -0.03567 1.54152 A5 2.01261 -0.00050 -0.00462 0.00179 -0.00269 2.00992 A6 1.88339 -0.00013 -0.00531 0.00134 -0.00399 1.87941 A7 2.15211 0.00093 0.00526 -0.00027 0.00502 2.15713 A8 1.79417 -0.00032 0.00073 -0.00316 -0.00253 1.79164 A9 1.93602 -0.00048 -0.00122 0.00019 -0.00102 1.93500 A10 1.98719 -0.00009 -0.00939 0.00058 -0.00874 1.97846 A11 2.15711 0.00106 -0.00277 0.00103 -0.00173 2.15538 A12 2.04005 -0.00086 0.00359 -0.00127 0.00233 2.04238 A13 2.08601 -0.00020 -0.00087 0.00025 -0.00061 2.08539 A14 2.09628 -0.00008 0.00038 -0.00046 -0.00008 2.09620 A15 2.09210 0.00001 -0.00011 -0.00033 -0.00044 2.09166 A16 2.09476 0.00007 -0.00029 0.00079 0.00051 2.09527 A17 2.09760 0.00034 -0.00064 0.00085 0.00021 2.09781 A18 2.08650 -0.00015 0.00059 -0.00026 0.00033 2.08683 A19 2.09907 -0.00019 0.00005 -0.00059 -0.00055 2.09853 A20 2.09228 -0.00010 0.00058 -0.00035 0.00023 2.09251 A21 2.09617 -0.00003 0.00024 -0.00050 -0.00026 2.09591 A22 2.09468 0.00013 -0.00082 0.00085 0.00003 2.09471 A23 2.09666 -0.00014 -0.00035 -0.00023 -0.00058 2.09608 A24 2.09778 0.00020 -0.00135 0.00144 0.00009 2.09787 A25 2.08869 -0.00006 0.00169 -0.00120 0.00049 2.08918 A26 2.09722 0.00018 0.00088 -0.00004 0.00084 2.09806 A27 2.09284 0.00009 -0.00132 0.00093 -0.00039 2.09245 A28 2.09310 -0.00027 0.00043 -0.00089 -0.00046 2.09265 A29 2.19140 -0.00005 0.00351 -0.00316 0.00034 2.19175 A30 2.01891 0.00009 -0.00238 0.00249 0.00012 2.01903 A31 2.07273 -0.00004 -0.00118 0.00066 -0.00051 2.07221 A32 2.08996 0.00013 -0.00034 0.00048 0.00015 2.09011 A33 2.09714 -0.00002 0.00120 -0.00089 0.00030 2.09745 A34 2.09604 -0.00011 -0.00089 0.00041 -0.00048 2.09555 A35 2.09817 -0.00018 0.00134 -0.00124 0.00009 2.09826 A36 2.09528 0.00003 -0.00095 0.00059 -0.00036 2.09492 A37 2.08972 0.00016 -0.00039 0.00065 0.00026 2.08998 A38 2.11817 -0.00001 -0.00035 0.00061 0.00026 2.11843 A39 2.08130 -0.00001 0.00020 -0.00050 -0.00030 2.08101 A40 2.08369 0.00002 0.00015 -0.00011 0.00004 2.08373 A41 2.08093 0.00004 -0.00063 0.00032 -0.00031 2.08062 A42 2.09914 -0.00003 0.00113 -0.00085 0.00028 2.09941 A43 2.10312 -0.00000 -0.00050 0.00053 0.00003 2.10315 A44 2.10633 0.00006 0.00114 -0.00080 0.00034 2.10667 A45 2.07502 0.00000 -0.00029 0.00016 -0.00013 2.07489 A46 2.10183 -0.00006 -0.00086 0.00064 -0.00022 2.10161 D1 2.53562 0.00002 -0.07138 0.00415 -0.06726 2.46837 D2 0.24206 -0.00003 -0.06869 0.00259 -0.06610 0.17596 D3 -0.59905 0.00007 -0.05611 -0.00042 -0.05662 -0.65566 D4 -2.89262 0.00002 -0.05341 -0.00198 -0.05546 -2.94807 D5 -0.05546 0.00014 0.00025 -0.00427 -0.00406 -0.05952 D6 3.10470 0.00016 0.00315 -0.00402 -0.00090 3.10380 D7 -1.23901 -0.00049 -0.02859 -0.00243 -0.03107 -1.27008 D8 1.92114 -0.00046 -0.02569 -0.00217 -0.02791 1.89323 D9 3.07903 0.00009 -0.01546 0.00041 -0.01497 3.06406 D10 -0.04400 0.00012 -0.01256 0.00066 -0.01181 -0.05581 D11 -1.49246 -0.00013 0.06462 0.00046 0.06508 -1.42737 D12 1.64278 -0.00004 0.06122 0.00199 0.06320 1.70598 D13 2.51866 -0.00034 0.06896 -0.00160 0.06736 2.58601 D14 -0.62929 -0.00026 0.06556 -0.00007 0.06548 -0.56382 D15 0.50510 0.00044 0.07477 0.00190 0.07669 0.58179 D16 -2.64285 0.00052 0.07137 0.00343 0.07481 -2.56804 D17 3.11328 0.00008 -0.00387 0.00174 -0.00215 3.11113 D18 -0.03882 0.00010 -0.00477 0.00141 -0.00337 -0.04219 D19 -0.02179 -0.00001 -0.00041 0.00018 -0.00024 -0.02203 D20 3.10929 0.00001 -0.00131 -0.00015 -0.00146 3.10783 D21 -3.10701 -0.00008 0.00407 -0.00250 0.00154 -3.10547 D22 0.02748 -0.00009 0.00222 -0.00182 0.00038 0.02786 D23 0.02850 0.00001 0.00076 -0.00103 -0.00026 0.02824 D24 -3.12020 -0.00000 -0.00108 -0.00036 -0.00143 -3.12163 D25 0.00294 0.00002 -0.00009 0.00081 0.00072 0.00366 D26 3.13920 -0.00001 -0.00096 0.00079 -0.00017 3.13903 D27 -3.12812 0.00000 0.00081 0.00114 0.00195 -3.12617 D28 0.00814 -0.00003 -0.00006 0.00112 0.00106 0.00919 D29 0.00938 -0.00002 0.00026 -0.00094 -0.00068 0.00870 D30 3.13991 -0.00004 0.00026 -0.00112 -0.00086 3.13905 D31 -3.12684 0.00001 0.00114 -0.00092 0.00021 -3.12662 D32 0.00369 -0.00001 0.00113 -0.00110 0.00003 0.00372 D33 -0.00267 0.00002 0.00008 0.00009 0.00016 -0.00251 D34 3.12753 0.00001 -0.00035 0.00062 0.00027 3.12780 D35 -3.13321 0.00004 0.00007 0.00027 0.00035 -3.13286 D36 -0.00300 0.00003 -0.00035 0.00080 0.00045 -0.00255 D37 -0.01634 -0.00001 -0.00061 0.00091 0.00030 -0.01605 D38 3.13236 -0.00000 0.00124 0.00023 0.00146 3.13382 D39 3.13658 -0.00000 -0.00017 0.00037 0.00019 3.13677 D40 0.00209 0.00000 0.00168 -0.00032 0.00136 0.00345 D41 -3.13525 0.00009 0.00226 0.00353 0.00580 -3.12945 D42 -0.00361 0.00012 -0.00207 0.00435 0.00228 -0.00133 D43 -0.01275 0.00006 -0.00072 0.00329 0.00256 -0.01018 D44 3.11890 0.00010 -0.00505 0.00410 -0.00095 3.11795 D45 3.13561 -0.00006 -0.00193 -0.00161 -0.00353 3.13208 D46 -0.00865 -0.00010 -0.00343 -0.00232 -0.00575 -0.01439 D47 0.01124 -0.00004 0.00071 -0.00132 -0.00061 0.01063 D48 -3.13302 -0.00007 -0.00079 -0.00203 -0.00283 -3.13584 D49 0.00539 -0.00003 -0.00049 -0.00216 -0.00264 0.00274 D50 3.14058 -0.00003 -0.00066 -0.00195 -0.00260 3.13798 D51 -3.12627 -0.00007 0.00383 -0.00296 0.00087 -3.12540 D52 0.00893 -0.00006 0.00366 -0.00275 0.00091 0.00984 D53 0.00389 -0.00002 0.00179 -0.00101 0.00078 0.00467 D54 3.13936 -0.00001 0.00126 -0.00055 0.00071 3.14006 D55 -3.13132 -0.00003 0.00196 -0.00122 0.00074 -3.13058 D56 0.00414 -0.00002 0.00143 -0.00076 0.00067 0.00481 D57 -0.00547 0.00005 -0.00180 0.00299 0.00119 -0.00428 D58 3.13641 0.00002 -0.00194 0.00177 -0.00017 3.13625 D59 -3.14093 0.00004 -0.00127 0.00253 0.00126 -3.13966 D60 0.00096 0.00001 -0.00140 0.00131 -0.00009 0.00086 D61 -0.00225 -0.00002 0.00053 -0.00176 -0.00123 -0.00348 D62 -3.14114 0.00002 0.00206 -0.00104 0.00102 -3.14012 D63 3.13905 0.00001 0.00067 -0.00054 0.00013 3.13918 D64 0.00016 0.00005 0.00219 0.00019 0.00238 0.00254 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.183595 0.001800 NO RMS Displacement 0.049611 0.001200 NO Predicted change in Energy=-3.422040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081188 0.060218 0.006512 2 6 0 0.125191 0.109438 1.489795 3 1 0 1.149900 -0.107572 1.798608 4 35 0 0.034593 2.131897 1.639190 5 6 0 -0.861317 -0.597783 2.374395 6 6 0 -2.129394 -0.085034 2.684274 7 6 0 -3.003976 -0.818869 3.484668 8 6 0 -2.619971 -2.066200 3.985406 9 6 0 -1.352965 -2.573855 3.691637 10 6 0 -0.472175 -1.839675 2.897387 11 1 0 0.515945 -2.234609 2.676712 12 1 0 -1.044792 -3.536260 4.088472 13 1 0 -3.301700 -2.635234 4.610622 14 1 0 -3.982611 -0.412552 3.721061 15 1 0 -2.424410 0.889231 2.308666 16 6 0 -0.863737 -0.416770 -0.902532 17 6 0 -2.086494 -1.082706 -0.562075 18 6 0 -2.929651 -1.518747 -1.562184 19 6 0 -2.591527 -1.314831 -2.912418 20 6 0 -1.397573 -0.674170 -3.278003 21 6 0 -0.541402 -0.231450 -2.290831 22 1 0 0.386101 0.267488 -2.551391 23 1 0 -1.152204 -0.530663 -4.324261 24 1 0 -3.266605 -1.666026 -3.686994 25 1 0 -3.854251 -2.026062 -1.309737 26 1 0 -2.341345 -1.253880 0.473480 27 1 0 0.984136 0.471677 -0.438369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484751 0.000000 3 H 2.093300 1.092011 0.000000 4 Br 2.638117 2.029992 2.506900 0.000000 5 C 2.632138 1.501957 2.148681 2.965524 0.000000 6 C 3.475368 2.558858 3.396864 3.269530 1.402483 7 C 4.731659 3.825305 4.539100 4.620142 2.423340 8 C 5.258280 4.300859 4.778100 5.493219 2.800798 9 C 4.751346 3.772681 3.991296 5.318079 2.425223 10 C 3.503279 2.477338 2.615076 4.196815 1.402586 11 H 3.547565 2.656317 2.386892 4.513815 2.160427 12 H 5.555617 4.627429 4.670765 6.268338 3.406812 13 H 6.317217 5.386685 5.840654 6.533437 3.886823 14 H 5.525925 4.703728 5.489217 5.190986 3.404453 15 H 3.502170 2.789102 3.745593 2.835332 2.158423 16 C 1.395264 2.641609 3.383267 3.709859 3.281923 17 C 2.515634 3.243906 4.122858 4.436018 3.218550 18 C 3.744208 4.614934 5.470747 5.688826 4.541237 19 C 4.189788 5.365499 6.135921 6.284392 5.608759 20 C 3.676154 5.066039 5.708121 5.839855 5.678293 21 C 2.398015 3.854048 4.427116 4.621931 4.690509 22 H 2.584338 4.052683 4.432443 4.600060 5.154426 23 H 4.541585 5.987045 6.555015 6.637806 6.705305 24 H 5.275380 6.438610 7.212914 7.327371 6.608101 25 H 4.644649 5.313539 6.195478 6.411545 4.956861 26 H 2.795278 2.995886 3.906249 4.297377 2.496883 27 H 1.087443 2.141686 2.316694 2.823865 3.530026 6 7 8 9 10 6 C 0.000000 7 C 1.394287 0.000000 8 C 2.420460 1.397867 0.000000 9 C 2.794969 2.418398 1.396180 0.000000 10 C 2.422924 2.792304 2.418291 1.394864 0.000000 11 H 3.408600 3.879041 3.402207 2.153598 1.086761 12 H 3.880605 3.403997 2.157056 1.085666 2.150575 13 H 3.404209 2.157683 1.086025 2.155428 3.402103 14 H 2.148629 1.085680 2.158985 3.403988 3.877923 15 H 1.085038 2.153250 3.403568 3.879893 3.406574 16 C 3.817999 4.897941 5.449487 5.098897 4.076440 17 C 3.396465 4.157825 4.683101 4.566799 3.891902 18 C 4.552840 5.095691 5.583131 5.585860 5.101956 19 C 5.748820 6.429526 6.938684 6.836134 6.206525 20 C 6.035843 6.952352 7.495940 7.224035 6.352182 21 C 5.224445 6.306007 6.861334 6.475757 5.432199 22 H 5.819294 7.007624 7.563880 7.076227 5.904740 23 H 7.090349 8.030659 8.576874 8.274634 7.370763 24 H 6.662271 7.226298 7.709993 7.676612 7.154933 25 H 4.763911 5.016633 5.437242 5.618742 5.401210 26 H 2.509729 3.113771 3.615401 3.616043 3.116453 27 H 4.444648 5.741147 6.245013 5.638640 4.311665 11 12 13 14 15 11 H 0.000000 12 H 2.474522 0.000000 13 H 4.298246 2.485583 0.000000 14 H 4.964631 4.303873 2.489031 0.000000 15 H 4.305754 4.965483 4.300058 2.473356 0.000000 16 C 4.244885 5.888474 6.423404 5.577186 3.801727 17 C 4.311532 5.360285 5.535690 4.731767 3.499125 18 C 5.509340 6.289115 6.283988 5.499552 4.586622 19 C 6.460708 7.505971 7.670981 6.837563 5.669703 20 C 6.446330 7.910814 8.348766 7.465773 5.891476 21 C 5.459589 7.202130 7.812009 6.929471 5.094803 22 H 5.797449 7.784840 8.562716 7.674096 5.648512 23 H 7.395930 8.934161 9.427709 8.529499 6.901473 24 H 7.424805 8.300127 8.354103 7.547394 6.571649 25 H 5.918943 6.270122 5.977212 5.284773 4.861710 26 H 3.739007 4.467491 4.466136 3.734752 2.822717 27 H 4.152941 6.377491 7.315299 6.538448 4.397583 16 17 18 19 20 16 C 0.000000 17 C 1.433359 0.000000 18 C 2.432590 1.378863 0.000000 19 C 2.798467 2.415171 1.406784 0.000000 20 C 2.448286 2.831569 2.450430 1.403434 0.000000 21 C 1.437226 2.469928 2.809234 2.400646 1.379688 22 H 2.179229 3.448786 3.894018 3.391216 2.143870 23 H 3.435755 3.915571 3.429970 2.163301 1.084184 24 H 3.884282 3.390877 2.156397 1.085834 2.155071 25 H 3.420353 2.138664 1.084428 2.160765 3.425923 26 H 2.185746 1.080103 2.135459 3.395675 3.911572 27 H 2.102242 3.443862 4.532381 4.700841 3.879308 21 22 23 24 25 21 C 0.000000 22 H 1.084939 0.000000 23 H 2.144165 2.479213 0.000000 24 H 3.381421 4.286062 2.483112 0.000000 25 H 3.893347 4.978219 4.315626 2.475138 0.000000 26 H 3.453487 4.347800 4.995539 4.281999 2.462725 27 H 2.500654 2.205494 4.546295 5.761262 5.514343 26 27 26 H 0.000000 27 H 3.855884 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 0.803718 0.882503 0.876308 2 6 0 -0.678907 0.808306 0.847981 3 1 0 -1.047566 1.170393 1.809996 4 35 0 -0.949978 2.413454 -0.364820 5 6 0 -1.441849 -0.407593 0.405954 6 6 0 -1.689971 -0.719081 -0.938802 7 6 0 -2.375616 -1.886755 -1.271166 8 6 0 -2.822569 -2.749799 -0.266467 9 6 0 -2.590728 -2.436215 1.074143 10 6 0 -1.911674 -1.265378 1.411298 11 1 0 -1.739318 -1.020802 2.456059 12 1 0 -2.946886 -3.096484 1.858914 13 1 0 -3.358524 -3.657651 -0.527248 14 1 0 -2.565038 -2.118133 -2.314854 15 1 0 -1.356661 -0.043692 -1.719866 16 6 0 1.808189 0.048275 0.384510 17 6 0 1.601507 -1.213903 -0.262564 18 6 0 2.686535 -1.949141 -0.690819 19 6 0 3.992567 -1.465821 -0.491516 20 6 0 4.227984 -0.238176 0.146522 21 6 0 3.154451 0.511033 0.582126 22 1 0 3.313923 1.463540 1.076487 23 1 0 5.242136 0.115108 0.295322 24 1 0 4.835391 -2.058664 -0.833890 25 1 0 2.535460 -2.906186 -1.177877 26 1 0 0.600467 -1.594298 -0.403429 27 1 0 1.154020 1.766440 1.404017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5124099 0.3715512 0.2447775 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 1208.5749808271 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= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999873 0.003363 0.001151 -0.015533 Ang= 1.83 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= 14520000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1434 493. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2191 2068. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -3112.21368255 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000006253 -0.000858837 -0.000335804 2 6 0.000065177 -0.000864057 -0.000137772 3 1 0.000092403 0.000415801 0.000249167 4 35 0.000071548 0.000499826 0.000217991 5 6 -0.000689158 0.000382571 0.000018665 6 6 -0.000023865 -0.000140253 0.000214371 7 6 0.000439290 0.000011179 -0.000235383 8 6 0.000119607 -0.000221989 0.000025962 9 6 -0.000530128 -0.000147579 0.000349722 10 6 0.000592283 0.000248859 -0.000271018 11 1 -0.000141588 -0.000136366 0.000082908 12 1 0.000160655 -0.000074142 -0.000066244 13 1 -0.000038180 0.000102871 0.000025082 14 1 -0.000072875 0.000017964 0.000025259 15 1 0.000017416 0.000087597 -0.000123555 16 6 0.000284584 0.000690657 -0.000703765 17 6 0.000094927 -0.000069538 -0.000054939 18 6 -0.000389296 -0.000195057 0.000165836 19 6 -0.000022834 0.000025316 -0.000063492 20 6 0.000275813 0.000188831 0.000150903 21 6 -0.000274522 -0.000287632 0.000206037 22 1 0.000133988 0.000137616 -0.000077622 23 1 -0.000072131 -0.000005243 0.000019379 24 1 0.000015471 -0.000031656 -0.000015769 25 1 0.000072897 0.000023076 0.000017235 26 1 -0.000080540 0.000138128 0.000199289 27 1 -0.000094689 0.000062056 0.000117556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864057 RMS 0.000271645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581459 RMS 0.000137281 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= -3.38D-05 DEPred=-3.42D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.8355D+00 6.7599D-01 Trust test= 9.87D-01 RLast= 2.25D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00931 0.01660 0.01755 0.01860 Eigenvalues --- 0.01876 0.02010 0.02028 0.02053 0.02068 Eigenvalues --- 0.02083 0.02124 0.02135 0.02139 0.02144 Eigenvalues --- 0.02151 0.02156 0.02163 0.02199 0.02205 Eigenvalues --- 0.02331 0.02552 0.04376 0.06658 0.10291 Eigenvalues --- 0.12608 0.13225 0.14979 0.15968 0.15990 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16027 Eigenvalues --- 0.16076 0.16167 0.16528 0.18681 0.21994 Eigenvalues --- 0.22005 0.22039 0.22481 0.23254 0.23668 Eigenvalues --- 0.25781 0.26117 0.31778 0.34331 0.34950 Eigenvalues --- 0.35052 0.35140 0.35208 0.35234 0.35295 Eigenvalues --- 0.35461 0.35467 0.35544 0.35568 0.36052 Eigenvalues --- 0.36914 0.39643 0.40461 0.41050 0.42084 Eigenvalues --- 0.43176 0.43412 0.44784 0.44960 0.45807 Eigenvalues --- 0.46402 0.46715 0.47944 0.48975 0.55804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.03356787D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62300 1.65035 -1.78759 -0.46922 1.05511 RFO-DIIS coefs: -0.07165 Iteration 1 RMS(Cart)= 0.00504299 RMS(Int)= 0.00003026 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00002962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80577 0.00024 -0.00045 0.00057 0.00013 2.80591 R2 4.98532 0.00024 0.00051 0.00281 0.00334 4.98866 R3 2.63667 -0.00015 0.00016 -0.00019 -0.00003 2.63664 R4 2.05497 -0.00010 -0.00025 0.00005 -0.00019 2.05478 R5 2.06360 0.00007 0.00021 -0.00014 0.00006 2.06367 R6 3.83613 0.00030 0.00113 0.00207 0.00316 3.83929 R7 2.83829 0.00009 0.00094 -0.00077 0.00017 2.83846 R8 2.65031 -0.00026 0.00028 -0.00050 -0.00022 2.65009 R9 2.65050 0.00019 0.00044 -0.00020 0.00023 2.65074 R10 2.63482 -0.00017 -0.00046 0.00000 -0.00046 2.63436 R11 2.05043 0.00012 -0.00020 0.00045 0.00024 2.05067 R12 2.64159 0.00010 0.00032 -0.00005 0.00027 2.64186 R13 2.05164 0.00008 0.00011 0.00006 0.00018 2.05181 R14 2.63840 -0.00019 -0.00041 0.00002 -0.00039 2.63800 R15 2.05229 -0.00001 -0.00001 -0.00003 -0.00004 2.05225 R16 2.63591 0.00036 0.00036 0.00034 0.00070 2.63661 R17 2.05161 0.00009 0.00021 -0.00006 0.00015 2.05176 R18 2.05368 -0.00010 -0.00008 -0.00010 -0.00018 2.05350 R19 2.70866 0.00015 -0.00021 0.00027 0.00006 2.70871 R20 2.71596 -0.00033 -0.00023 -0.00032 -0.00055 2.71541 R21 2.60567 0.00003 0.00011 -0.00002 0.00008 2.60576 R22 2.04110 0.00019 0.00046 -0.00012 0.00033 2.04143 R23 2.65844 0.00014 0.00009 0.00010 0.00019 2.65863 R24 2.04927 -0.00007 -0.00004 -0.00010 -0.00014 2.04913 R25 2.65211 0.00021 0.00026 0.00011 0.00037 2.65248 R26 2.05193 0.00001 0.00008 -0.00006 0.00002 2.05195 R27 2.60723 -0.00017 -0.00016 -0.00010 -0.00025 2.60698 R28 2.04881 -0.00003 -0.00005 -0.00000 -0.00005 2.04876 R29 2.05024 0.00020 0.00042 0.00001 0.00043 2.05067 A1 2.32167 -0.00002 0.00110 -0.00041 0.00063 2.32231 A2 1.95148 -0.00006 0.00136 -0.00173 -0.00039 1.95109 A3 2.29123 -0.00013 0.00229 -0.00248 -0.00019 2.29105 A4 1.54152 -0.00007 -0.00127 -0.00008 -0.00114 1.54037 A5 2.00992 0.00008 -0.00251 0.00216 -0.00022 2.00970 A6 1.87941 0.00021 0.00071 0.00079 0.00150 1.88091 A7 2.15713 0.00009 0.00197 0.00012 0.00208 2.15921 A8 1.79164 -0.00018 -0.00254 -0.00090 -0.00352 1.78812 A9 1.93500 -0.00009 -0.00200 0.00161 -0.00038 1.93462 A10 1.97846 0.00001 0.00149 -0.00246 -0.00101 1.97744 A11 2.15538 0.00029 0.00266 -0.00112 0.00156 2.15694 A12 2.04238 -0.00034 -0.00207 0.00050 -0.00155 2.04083 A13 2.08539 0.00005 -0.00062 0.00062 0.00000 2.08540 A14 2.09620 -0.00011 -0.00019 -0.00025 -0.00044 2.09576 A15 2.09166 -0.00002 0.00031 -0.00047 -0.00016 2.09149 A16 2.09527 0.00013 -0.00012 0.00073 0.00061 2.09587 A17 2.09781 0.00025 0.00074 0.00007 0.00081 2.09862 A18 2.08683 -0.00011 -0.00043 0.00018 -0.00025 2.08658 A19 2.09853 -0.00015 -0.00032 -0.00025 -0.00057 2.09796 A20 2.09251 -0.00007 -0.00024 -0.00003 -0.00027 2.09224 A21 2.09591 -0.00006 0.00006 -0.00054 -0.00048 2.09544 A22 2.09471 0.00013 0.00017 0.00058 0.00075 2.09545 A23 2.09608 -0.00012 -0.00042 0.00007 -0.00035 2.09573 A24 2.09787 0.00023 0.00033 0.00074 0.00107 2.09894 A25 2.08918 -0.00011 0.00008 -0.00080 -0.00072 2.08846 A26 2.09806 -0.00000 0.00073 -0.00047 0.00025 2.09831 A27 2.09245 0.00019 0.00014 0.00062 0.00076 2.09321 A28 2.09265 -0.00018 -0.00087 -0.00015 -0.00102 2.09163 A29 2.19175 -0.00058 0.00054 -0.00247 -0.00193 2.18982 A30 2.01903 0.00044 -0.00036 0.00198 0.00161 2.02064 A31 2.07221 0.00014 -0.00019 0.00048 0.00029 2.07250 A32 2.09011 0.00008 0.00023 0.00021 0.00045 2.09055 A33 2.09745 -0.00009 0.00013 -0.00056 -0.00043 2.09702 A34 2.09555 0.00001 -0.00036 0.00034 -0.00001 2.09554 A35 2.09826 -0.00026 -0.00009 -0.00072 -0.00081 2.09746 A36 2.09492 0.00010 -0.00026 0.00045 0.00019 2.09511 A37 2.08998 0.00017 0.00035 0.00027 0.00062 2.09060 A38 2.11843 0.00004 -0.00019 0.00040 0.00021 2.11864 A39 2.08101 -0.00001 -0.00004 -0.00002 -0.00007 2.08094 A40 2.08373 -0.00003 0.00024 -0.00038 -0.00014 2.08359 A41 2.08062 0.00010 -0.00000 0.00030 0.00030 2.08092 A42 2.09941 -0.00011 0.00023 -0.00064 -0.00040 2.09901 A43 2.10315 0.00001 -0.00023 0.00034 0.00011 2.10325 A44 2.10667 -0.00010 0.00023 -0.00064 -0.00041 2.10626 A45 2.07489 0.00008 -0.00011 0.00053 0.00042 2.07531 A46 2.10161 0.00002 -0.00013 0.00011 -0.00001 2.10160 D1 2.46837 0.00032 -0.00025 0.00415 0.00386 2.47223 D2 0.17596 0.00014 0.00003 0.00057 0.00059 0.17655 D3 -0.65566 0.00016 -0.00018 0.00235 0.00215 -0.65351 D4 -2.94807 -0.00002 0.00009 -0.00123 -0.00112 -2.94919 D5 -0.05952 -0.00004 -0.00055 -0.00052 -0.00103 -0.06055 D6 3.10380 -0.00002 0.00070 -0.00032 0.00042 3.10421 D7 -1.27008 -0.00001 -0.00287 0.00148 -0.00150 -1.27158 D8 1.89323 0.00001 -0.00162 0.00168 -0.00005 1.89318 D9 3.06406 0.00013 -0.00064 0.00129 0.00072 3.06478 D10 -0.05581 0.00015 0.00061 0.00149 0.00217 -0.05364 D11 -1.42737 0.00013 0.00155 0.00288 0.00443 -1.42294 D12 1.70598 0.00017 0.00398 0.00284 0.00681 1.71279 D13 2.58601 -0.00018 0.00070 -0.00043 0.00027 2.58629 D14 -0.56382 -0.00014 0.00312 -0.00048 0.00265 -0.56117 D15 0.58179 0.00009 0.00439 0.00117 0.00555 0.58734 D16 -2.56804 0.00013 0.00681 0.00112 0.00793 -2.56011 D17 3.11113 0.00003 0.00223 0.00000 0.00219 3.11332 D18 -0.04219 0.00006 0.00123 0.00117 0.00237 -0.03982 D19 -0.02203 -0.00000 -0.00029 0.00005 -0.00024 -0.02227 D20 3.10783 0.00002 -0.00128 0.00121 -0.00006 3.10777 D21 -3.10547 -0.00004 -0.00175 -0.00051 -0.00231 -3.10778 D22 0.02786 -0.00005 -0.00170 -0.00094 -0.00268 0.02518 D23 0.02824 -0.00000 0.00052 -0.00056 -0.00003 0.02820 D24 -3.12163 -0.00001 0.00058 -0.00099 -0.00040 -3.12202 D25 0.00366 0.00001 0.00024 0.00030 0.00054 0.00420 D26 3.13903 0.00001 -0.00156 0.00176 0.00020 3.13923 D27 -3.12617 -0.00001 0.00124 -0.00086 0.00036 -3.12581 D28 0.00919 -0.00002 -0.00056 0.00060 0.00003 0.00922 D29 0.00870 -0.00002 -0.00041 -0.00016 -0.00056 0.00814 D30 3.13905 -0.00003 -0.00143 0.00057 -0.00086 3.13819 D31 -3.12662 -0.00001 0.00141 -0.00162 -0.00022 -3.12684 D32 0.00372 -0.00002 0.00038 -0.00089 -0.00052 0.00320 D33 -0.00251 0.00001 0.00063 -0.00035 0.00029 -0.00222 D34 3.12780 0.00001 -0.00007 0.00065 0.00058 3.12838 D35 -3.13286 0.00002 0.00166 -0.00107 0.00059 -3.13227 D36 -0.00255 0.00002 0.00096 -0.00008 0.00088 -0.00167 D37 -0.01605 0.00000 -0.00070 0.00072 0.00001 -0.01603 D38 3.13382 0.00001 -0.00075 0.00114 0.00037 3.13419 D39 3.13677 -0.00000 -0.00001 -0.00028 -0.00029 3.13648 D40 0.00345 0.00000 -0.00006 0.00014 0.00007 0.00352 D41 -3.12945 0.00005 0.00114 0.00308 0.00422 -3.12524 D42 -0.00133 0.00009 0.00223 0.00292 0.00515 0.00383 D43 -0.01018 0.00004 -0.00014 0.00288 0.00274 -0.00744 D44 3.11795 0.00008 0.00095 0.00273 0.00368 3.12162 D45 3.13208 -0.00004 0.00001 -0.00330 -0.00329 3.12879 D46 -0.01439 -0.00006 -0.00245 -0.00101 -0.00345 -0.01785 D47 0.01063 -0.00001 0.00116 -0.00307 -0.00191 0.00872 D48 -3.13584 -0.00004 -0.00129 -0.00078 -0.00208 -3.13792 D49 0.00274 -0.00002 -0.00036 -0.00100 -0.00136 0.00138 D50 3.13798 -0.00002 0.00006 -0.00137 -0.00130 3.13668 D51 -3.12540 -0.00006 -0.00146 -0.00083 -0.00229 -3.12769 D52 0.00984 -0.00006 -0.00103 -0.00120 -0.00224 0.00760 D53 0.00467 -0.00002 -0.00011 -0.00082 -0.00093 0.00374 D54 3.14006 -0.00001 0.00010 -0.00065 -0.00055 3.13952 D55 -3.13058 -0.00002 -0.00054 -0.00045 -0.00099 -3.13157 D56 0.00481 -0.00002 -0.00032 -0.00029 -0.00061 0.00421 D57 -0.00428 0.00004 0.00113 0.00066 0.00178 -0.00250 D58 3.13625 0.00002 0.00010 0.00105 0.00115 3.13740 D59 -3.13966 0.00004 0.00091 0.00049 0.00140 -3.13827 D60 0.00086 0.00002 -0.00012 0.00088 0.00077 0.00163 D61 -0.00348 -0.00002 -0.00164 0.00132 -0.00032 -0.00380 D62 -3.14012 -0.00000 0.00086 -0.00101 -0.00015 -3.14027 D63 3.13918 -0.00001 -0.00060 0.00092 0.00031 3.13949 D64 0.00254 0.00001 0.00189 -0.00141 0.00048 0.00302 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.021615 0.001800 NO RMS Displacement 0.005043 0.001200 NO Predicted change in Energy=-5.723498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081001 0.057865 0.004983 2 6 0 0.124006 0.104696 1.488443 3 1 0 1.148309 -0.111713 1.799141 4 35 0 0.038143 2.128758 1.641613 5 6 0 -0.863392 -0.600531 2.373794 6 6 0 -2.132266 -0.089116 2.682091 7 6 0 -3.004515 -0.821819 3.485637 8 6 0 -2.618017 -2.066269 3.991996 9 6 0 -1.350336 -2.572607 3.699857 10 6 0 -0.471437 -1.839534 2.901846 11 1 0 0.516996 -2.234176 2.682536 12 1 0 -1.039153 -3.532798 4.099911 13 1 0 -3.298692 -2.633128 4.620291 14 1 0 -3.984066 -0.416732 3.720769 15 1 0 -2.429299 0.883120 2.302463 16 6 0 -0.864079 -0.414724 -0.906172 17 6 0 -2.088071 -1.078547 -0.565895 18 6 0 -2.930917 -1.515827 -1.565786 19 6 0 -2.591200 -1.313315 -2.915938 20 6 0 -1.397134 -0.672210 -3.281134 21 6 0 -0.541158 -0.229376 -2.294029 22 1 0 0.386484 0.269777 -2.554628 23 1 0 -1.151622 -0.529168 -4.327393 24 1 0 -3.265275 -1.665638 -3.690887 25 1 0 -3.855723 -2.022556 -1.313244 26 1 0 -2.344473 -1.246396 0.470005 27 1 0 0.984837 0.468964 -0.438176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484821 0.000000 3 H 2.094494 1.092045 0.000000 4 Br 2.639884 2.031664 2.505393 0.000000 5 C 2.633748 1.502048 2.148513 2.966120 0.000000 6 C 3.476645 2.559907 3.397393 3.272954 1.402367 7 C 4.733836 3.825553 4.538112 4.622130 2.422720 8 C 5.262405 4.301111 4.776411 5.493426 2.801013 9 C 4.756070 3.772531 3.988978 5.316679 2.425828 10 C 3.506725 2.476346 2.612450 4.194663 1.402710 11 H 3.551455 2.655301 2.384070 4.510877 2.160923 12 H 5.560219 4.626453 4.667156 6.265541 3.407134 13 H 6.321775 5.386931 5.838856 6.533188 3.887015 14 H 5.527846 4.704405 5.488804 5.194283 3.403929 15 H 3.501580 2.790688 3.747306 2.841937 2.158326 16 C 1.395250 2.642023 3.385298 3.711403 3.285225 17 C 2.514401 3.242477 4.123387 4.436292 3.220266 18 C 3.743725 4.613780 5.471230 5.690845 4.542325 19 C 4.189580 5.364855 6.136754 6.287494 5.610227 20 C 3.676474 5.066193 5.709871 5.842848 5.680513 21 C 2.398969 3.855015 4.429694 4.624464 4.693631 22 H 2.586472 4.054944 4.436353 4.602781 5.158389 23 H 4.542406 5.987733 6.557314 6.641471 6.707762 24 H 5.275177 6.437917 7.213517 7.331137 6.609377 25 H 4.643671 5.311581 6.195047 6.413017 4.956859 26 H 2.792896 2.992667 3.905590 4.294320 2.497029 27 H 1.087341 2.141397 2.317218 2.824300 3.530856 6 7 8 9 10 6 C 0.000000 7 C 1.394044 0.000000 8 C 2.420937 1.398011 0.000000 9 C 2.795530 2.418152 1.395972 0.000000 10 C 2.422934 2.791602 2.418190 1.395236 0.000000 11 H 3.408793 3.878242 3.401644 2.153232 1.086664 12 H 3.881244 3.404319 2.157583 1.085746 2.150536 13 H 3.404287 2.157504 1.086004 2.155679 3.402385 14 H 2.148337 1.085773 2.158848 3.403640 3.877314 15 H 1.085167 2.153506 3.404266 3.880582 3.406659 16 C 3.819678 4.902568 5.458565 5.109638 4.084758 17 C 3.395636 4.161813 4.693698 4.579641 3.901004 18 C 4.551681 5.099405 5.593731 5.598394 5.110143 19 C 5.748671 6.433705 6.948900 6.847942 6.214251 20 C 6.036594 6.956668 7.505489 7.235187 6.359937 21 C 5.226191 6.310598 6.870344 6.486306 5.440091 22 H 5.822038 7.012507 7.572478 7.086203 5.912557 23 H 7.091415 8.035066 8.586339 8.285642 7.378455 24 H 6.662130 7.230665 7.720501 7.688477 7.162395 25 H 4.761428 5.019520 5.447880 5.631226 5.408685 26 H 2.505524 3.116080 3.626491 3.630301 3.126328 27 H 4.445655 5.742591 6.247750 5.641587 4.313426 11 12 13 14 15 11 H 0.000000 12 H 2.473251 0.000000 13 H 4.298085 2.487111 0.000000 14 H 4.963929 4.304199 2.488230 0.000000 15 H 4.306117 4.966251 4.300253 2.473562 0.000000 16 C 4.254010 5.900330 6.433541 5.580582 3.798637 17 C 4.321361 5.375251 5.547869 4.733739 3.491712 18 C 5.518367 6.304527 6.296917 5.501345 4.579292 19 C 6.469295 7.520445 7.683567 6.840309 5.664119 20 C 6.455152 7.924073 8.360241 7.468877 5.887356 21 C 5.468557 7.214088 7.822394 6.933002 5.092196 22 H 5.806437 7.795827 8.572447 7.678126 5.647668 23 H 7.404758 8.947284 9.439153 8.532777 6.897970 24 H 7.432990 8.314953 8.367367 7.550435 6.566222 25 H 5.927201 6.286187 5.990820 5.285493 4.852935 26 H 3.749534 4.484162 4.478664 3.734176 2.810682 27 H 4.155079 6.380036 7.318448 6.539976 4.397607 16 17 18 19 20 16 C 0.000000 17 C 1.433389 0.000000 18 C 2.432969 1.378907 0.000000 19 C 2.798137 2.414737 1.406887 0.000000 20 C 2.447630 2.831082 2.450836 1.403630 0.000000 21 C 1.436935 2.469915 2.810025 2.400909 1.379555 22 H 2.179418 3.449125 3.895041 3.391656 2.143932 23 H 3.435190 3.915050 3.430140 2.163210 1.084156 24 H 3.883963 3.390584 2.156454 1.085843 2.155168 25 H 3.420638 2.138756 1.084352 2.161173 3.426468 26 H 2.185659 1.080280 2.135639 3.395580 3.911289 27 H 2.102003 3.442944 4.532552 4.701474 3.880525 21 22 23 24 25 21 C 0.000000 22 H 1.085167 0.000000 23 H 2.144086 2.479269 0.000000 24 H 3.381549 4.286288 2.482788 0.000000 25 H 3.894069 4.979172 4.315955 2.475723 0.000000 26 H 3.453427 4.348024 4.995231 4.282133 2.462982 27 H 2.502105 2.208409 4.548266 5.761954 5.514022 26 27 26 H 0.000000 27 H 3.853772 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 0.806622 0.880641 0.875899 2 6 0 -0.676064 0.806491 0.846944 3 1 0 -1.046766 1.170609 1.807445 4 35 0 -0.947478 2.414113 -0.365304 5 6 0 -1.441598 -0.407562 0.404023 6 6 0 -1.687436 -0.721803 -0.940391 7 6 0 -2.378251 -1.886758 -1.270561 8 6 0 -2.833528 -2.744418 -0.264789 9 6 0 -2.604001 -2.428145 1.075370 10 6 0 -1.919204 -1.259686 1.410688 11 1 0 -1.748684 -1.013733 2.455326 12 1 0 -2.965545 -3.083527 1.861885 13 1 0 -3.374150 -3.649569 -0.525238 14 1 0 -2.565815 -2.120601 -2.314132 15 1 0 -1.348002 -0.050477 -1.722500 16 6 0 1.811862 0.047716 0.383506 17 6 0 1.603620 -1.213885 -0.264261 18 6 0 2.687535 -1.952484 -0.689681 19 6 0 3.994146 -1.471491 -0.487826 20 6 0 4.230784 -0.243023 0.148606 21 6 0 3.158293 0.508659 0.582090 22 1 0 3.319057 1.461799 1.075309 23 1 0 5.245456 0.108357 0.298162 24 1 0 4.836569 -2.066622 -0.827234 25 1 0 2.535053 -2.909549 -1.176091 26 1 0 0.601588 -1.590846 -0.408616 27 1 0 1.156295 1.764698 1.403613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5127024 0.3707797 0.2444923 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 1208.1961993810 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= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000303 0.000227 0.000734 Ang= 0.09 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= 14414592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 151. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 516 482. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1475 532. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -3112.21369302 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000023486 -0.000550226 -0.000331237 2 6 -0.000019242 -0.000472642 0.000042219 3 1 0.000014029 0.000231554 0.000056194 4 35 -0.000047779 0.000290330 0.000105811 5 6 -0.000189038 0.000090199 0.000021627 6 6 0.000063952 -0.000012660 0.000031084 7 6 0.000143645 0.000006926 -0.000078256 8 6 0.000070868 -0.000087481 -0.000003428 9 6 -0.000253823 -0.000057517 0.000134127 10 6 0.000245565 0.000098145 -0.000111685 11 1 -0.000062535 -0.000068508 0.000038360 12 1 0.000074777 -0.000021810 -0.000034680 13 1 -0.000021556 0.000053571 0.000012600 14 1 -0.000021801 0.000007235 0.000016077 15 1 0.000011425 0.000042841 -0.000053445 16 6 0.000095482 0.000560856 -0.000272351 17 6 -0.000021431 -0.000121621 0.000019853 18 6 -0.000165544 -0.000067211 0.000068656 19 6 -0.000031498 0.000009919 -0.000014698 20 6 0.000124854 0.000074568 0.000096952 21 6 -0.000044348 -0.000153901 0.000122366 22 1 0.000034984 0.000025148 -0.000011040 23 1 -0.000055848 0.000008455 0.000004950 24 1 0.000014865 -0.000008827 -0.000021166 25 1 0.000017626 0.000027397 -0.000004113 26 1 -0.000012011 0.000059144 0.000078502 27 1 0.000010895 0.000036116 0.000086719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560856 RMS 0.000141653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230319 RMS 0.000067455 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= -1.05D-05 DEPred=-5.72D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.8355D+00 6.0587D-02 Trust test= 1.83D+00 RLast= 2.02D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00915 0.01524 0.01672 0.01863 Eigenvalues --- 0.01912 0.02005 0.02015 0.02054 0.02066 Eigenvalues --- 0.02083 0.02122 0.02135 0.02140 0.02147 Eigenvalues --- 0.02150 0.02156 0.02157 0.02190 0.02214 Eigenvalues --- 0.02345 0.02443 0.04202 0.05123 0.10385 Eigenvalues --- 0.12687 0.13358 0.15296 0.15710 0.15982 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16066 0.16090 0.16208 0.18516 0.21704 Eigenvalues --- 0.21994 0.22010 0.22132 0.22949 0.23698 Eigenvalues --- 0.24113 0.27682 0.31661 0.34431 0.34866 Eigenvalues --- 0.35061 0.35150 0.35218 0.35234 0.35291 Eigenvalues --- 0.35464 0.35489 0.35532 0.35584 0.36289 Eigenvalues --- 0.36926 0.39598 0.40525 0.41031 0.41582 Eigenvalues --- 0.42321 0.43447 0.44724 0.44891 0.45858 Eigenvalues --- 0.46241 0.46419 0.46886 0.48278 0.57963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.55662863D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63793 -0.93243 0.49705 -0.28181 -0.20151 RFO-DIIS coefs: 0.26921 0.01155 Iteration 1 RMS(Cart)= 0.01250269 RMS(Int)= 0.00005427 Iteration 2 RMS(Cart)= 0.00010332 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80591 0.00010 0.00034 0.00009 0.00043 2.80633 R2 4.98866 0.00013 -0.00434 0.00039 -0.00394 4.98472 R3 2.63664 -0.00017 0.00032 -0.00031 0.00000 2.63664 R4 2.05478 -0.00001 -0.00013 0.00016 0.00003 2.05481 R5 2.06367 -0.00002 -0.00017 -0.00024 -0.00041 2.06325 R6 3.83929 0.00020 0.00072 0.00131 0.00201 3.84130 R7 2.83846 -0.00007 0.00089 -0.00042 0.00048 2.83894 R8 2.65009 -0.00015 -0.00057 0.00000 -0.00057 2.64952 R9 2.65074 0.00006 0.00045 -0.00014 0.00031 2.65104 R10 2.63436 -0.00006 -0.00013 0.00007 -0.00005 2.63431 R11 2.05067 0.00005 0.00008 -0.00000 0.00008 2.05075 R12 2.64186 0.00003 -0.00003 -0.00005 -0.00008 2.64178 R13 2.05181 0.00003 0.00015 -0.00003 0.00012 2.05193 R14 2.63800 -0.00008 -0.00020 0.00001 -0.00019 2.63782 R15 2.05225 -0.00001 -0.00003 -0.00000 -0.00003 2.05222 R16 2.63661 0.00015 0.00042 -0.00001 0.00041 2.63703 R17 2.05176 0.00003 0.00015 -0.00006 0.00009 2.05185 R18 2.05350 -0.00004 -0.00014 -0.00000 -0.00014 2.05336 R19 2.70871 0.00015 -0.00011 0.00025 0.00014 2.70885 R20 2.71541 -0.00022 -0.00082 -0.00018 -0.00100 2.71442 R21 2.60576 0.00002 0.00013 0.00001 0.00015 2.60590 R22 2.04143 0.00007 0.00040 -0.00009 0.00031 2.04174 R23 2.65863 0.00005 0.00017 -0.00004 0.00014 2.65877 R24 2.04913 -0.00003 -0.00010 0.00000 -0.00010 2.04903 R25 2.65248 0.00009 0.00020 -0.00002 0.00018 2.65266 R26 2.05195 0.00001 0.00002 0.00001 0.00004 2.05198 R27 2.60698 -0.00008 -0.00010 -0.00001 -0.00011 2.60687 R28 2.04876 -0.00002 -0.00004 0.00001 -0.00003 2.04873 R29 2.05067 0.00005 0.00036 -0.00018 0.00018 2.05085 A1 2.32231 -0.00001 -0.00034 0.00014 -0.00020 2.32210 A2 1.95109 -0.00008 0.00063 -0.00078 -0.00012 1.95097 A3 2.29105 -0.00017 -0.01270 -0.00078 -0.01351 2.27753 A4 1.54037 -0.00001 0.00835 -0.00017 0.00815 1.54852 A5 2.00970 0.00010 -0.00028 0.00064 0.00037 2.01007 A6 1.88091 0.00007 0.00241 -0.00040 0.00200 1.88291 A7 2.15921 0.00005 0.00084 0.00033 0.00116 2.16037 A8 1.78812 -0.00001 -0.00273 0.00014 -0.00260 1.78552 A9 1.93462 0.00000 -0.00072 0.00081 0.00009 1.93471 A10 1.97744 -0.00008 0.00180 -0.00073 0.00106 1.97850 A11 2.15694 -0.00007 0.00245 -0.00102 0.00144 2.15838 A12 2.04083 0.00001 -0.00243 0.00086 -0.00156 2.03927 A13 2.08540 0.00006 -0.00002 0.00015 0.00013 2.08553 A14 2.09576 -0.00004 -0.00037 0.00008 -0.00029 2.09547 A15 2.09149 -0.00001 0.00007 -0.00008 -0.00001 2.09149 A16 2.09587 0.00005 0.00030 -0.00000 0.00030 2.09617 A17 2.09862 0.00008 0.00076 -0.00022 0.00054 2.09916 A18 2.08658 -0.00003 -0.00040 0.00020 -0.00020 2.08638 A19 2.09796 -0.00005 -0.00037 0.00002 -0.00034 2.09762 A20 2.09224 -0.00002 -0.00034 0.00008 -0.00025 2.09198 A21 2.09544 -0.00004 -0.00027 -0.00015 -0.00042 2.09501 A22 2.09545 0.00006 0.00060 0.00007 0.00068 2.09613 A23 2.09573 -0.00004 -0.00023 0.00014 -0.00009 2.09564 A24 2.09894 0.00010 0.00084 0.00004 0.00089 2.09983 A25 2.08846 -0.00007 -0.00061 -0.00018 -0.00080 2.08767 A26 2.09831 -0.00004 0.00019 -0.00022 -0.00003 2.09828 A27 2.09321 0.00011 0.00070 0.00011 0.00081 2.09402 A28 2.09163 -0.00007 -0.00089 0.00011 -0.00078 2.09085 A29 2.18982 -0.00023 -0.00137 -0.00003 -0.00140 2.18842 A30 2.02064 0.00015 0.00109 -0.00013 0.00096 2.02160 A31 2.07250 0.00008 0.00026 0.00013 0.00040 2.07290 A32 2.09055 0.00001 0.00035 -0.00010 0.00026 2.09081 A33 2.09702 -0.00005 -0.00035 -0.00011 -0.00045 2.09657 A34 2.09554 0.00003 0.00001 0.00021 0.00022 2.09576 A35 2.09746 -0.00012 -0.00063 -0.00005 -0.00068 2.09678 A36 2.09511 0.00006 0.00015 0.00015 0.00030 2.09541 A37 2.09060 0.00006 0.00048 -0.00011 0.00038 2.09098 A38 2.11864 0.00002 0.00004 0.00005 0.00008 2.11873 A39 2.08094 0.00002 0.00002 0.00013 0.00016 2.08109 A40 2.08359 -0.00004 -0.00006 -0.00018 -0.00024 2.08335 A41 2.08092 0.00007 0.00028 0.00009 0.00037 2.08129 A42 2.09901 -0.00007 -0.00029 -0.00022 -0.00050 2.09851 A43 2.10325 0.00001 0.00000 0.00013 0.00013 2.10339 A44 2.10626 -0.00006 -0.00030 -0.00013 -0.00043 2.10583 A45 2.07531 0.00003 0.00031 -0.00007 0.00025 2.07556 A46 2.10160 0.00003 -0.00002 0.00020 0.00018 2.10178 D1 2.47223 0.00023 0.02075 0.00104 0.02178 2.49401 D2 0.17655 0.00010 0.01821 -0.00011 0.01809 0.19464 D3 -0.65351 0.00012 0.01638 0.00091 0.01730 -0.63620 D4 -2.94919 -0.00001 0.01383 -0.00024 0.01361 -2.93558 D5 -0.06055 -0.00005 -0.00088 -0.00107 -0.00195 -0.06250 D6 3.10421 -0.00002 -0.00026 0.00075 0.00050 3.10471 D7 -1.27158 0.00002 0.00558 -0.00116 0.00441 -1.26717 D8 1.89318 0.00005 0.00620 0.00066 0.00685 1.90004 D9 3.06478 0.00006 0.00360 -0.00095 0.00265 3.06743 D10 -0.05364 0.00009 0.00422 0.00087 0.00510 -0.04855 D11 -1.42294 0.00009 -0.01467 0.00108 -0.01358 -1.43652 D12 1.71279 0.00010 -0.01155 0.00031 -0.01124 1.70155 D13 2.58629 -0.00007 -0.01856 0.00040 -0.01816 2.56813 D14 -0.56117 -0.00006 -0.01544 -0.00037 -0.01581 -0.57698 D15 0.58734 -0.00001 -0.01577 0.00015 -0.01562 0.57173 D16 -2.56011 -0.00000 -0.01265 -0.00062 -0.01327 -2.57339 D17 3.11332 0.00001 0.00302 -0.00038 0.00263 3.11595 D18 -0.03982 0.00002 0.00345 -0.00048 0.00297 -0.03686 D19 -0.02227 -0.00000 -0.00018 0.00042 0.00024 -0.02203 D20 3.10777 0.00001 0.00026 0.00031 0.00057 3.10834 D21 -3.10778 -0.00001 -0.00276 0.00040 -0.00237 -3.11014 D22 0.02518 -0.00002 -0.00275 0.00044 -0.00233 0.02285 D23 0.02820 0.00000 0.00022 -0.00034 -0.00012 0.02808 D24 -3.12202 -0.00001 0.00022 -0.00031 -0.00008 -3.12211 D25 0.00420 0.00000 0.00026 -0.00023 0.00003 0.00423 D26 3.13923 -0.00000 -0.00024 -0.00006 -0.00030 3.13893 D27 -3.12581 -0.00001 -0.00017 -0.00013 -0.00030 -3.12611 D28 0.00922 -0.00001 -0.00067 0.00004 -0.00063 0.00859 D29 0.00814 -0.00001 -0.00038 -0.00003 -0.00041 0.00773 D30 3.13819 -0.00001 -0.00082 0.00006 -0.00076 3.13743 D31 -3.12684 -0.00000 0.00013 -0.00021 -0.00008 -3.12692 D32 0.00320 -0.00001 -0.00031 -0.00011 -0.00043 0.00278 D33 -0.00222 0.00001 0.00042 0.00011 0.00053 -0.00170 D34 3.12838 0.00000 0.00036 -0.00009 0.00027 3.12865 D35 -3.13227 0.00001 0.00086 0.00002 0.00088 -3.13139 D36 -0.00167 0.00001 0.00081 -0.00018 0.00063 -0.00104 D37 -0.01603 -0.00000 -0.00033 0.00008 -0.00026 -0.01629 D38 3.13419 0.00000 -0.00034 0.00005 -0.00030 3.13388 D39 3.13648 -0.00000 -0.00029 0.00028 -0.00002 3.13647 D40 0.00352 0.00000 -0.00030 0.00024 -0.00006 0.00346 D41 -3.12524 0.00002 0.00197 0.00029 0.00227 -3.12297 D42 0.00383 0.00004 0.00384 0.00078 0.00462 0.00845 D43 -0.00744 -0.00001 0.00134 -0.00159 -0.00024 -0.00768 D44 3.12162 0.00001 0.00321 -0.00110 0.00211 3.12373 D45 3.12879 -0.00001 -0.00150 -0.00048 -0.00198 3.12681 D46 -0.01785 -0.00003 -0.00187 -0.00032 -0.00219 -0.02004 D47 0.00872 0.00002 -0.00090 0.00122 0.00032 0.00904 D48 -3.13792 0.00000 -0.00127 0.00138 0.00011 -3.13780 D49 0.00138 0.00001 -0.00046 0.00097 0.00051 0.00189 D50 3.13668 0.00001 -0.00029 0.00090 0.00061 3.13729 D51 -3.12769 -0.00002 -0.00233 0.00049 -0.00184 -3.12953 D52 0.00760 -0.00002 -0.00215 0.00041 -0.00174 0.00586 D53 0.00374 -0.00000 -0.00091 0.00005 -0.00087 0.00287 D54 3.13952 -0.00001 -0.00054 -0.00034 -0.00087 3.13864 D55 -3.13157 -0.00001 -0.00109 0.00012 -0.00097 -3.13254 D56 0.00421 -0.00001 -0.00071 -0.00026 -0.00097 0.00323 D57 -0.00250 0.00001 0.00136 -0.00042 0.00093 -0.00157 D58 3.13740 0.00001 0.00091 0.00001 0.00092 3.13832 D59 -3.13827 0.00001 0.00098 -0.00004 0.00094 -3.13733 D60 0.00163 0.00002 0.00053 0.00040 0.00093 0.00255 D61 -0.00380 -0.00002 -0.00043 -0.00023 -0.00066 -0.00446 D62 -3.14027 -0.00000 -0.00006 -0.00039 -0.00045 -3.14072 D63 3.13949 -0.00002 0.00002 -0.00067 -0.00065 3.13885 D64 0.00302 -0.00000 0.00040 -0.00083 -0.00044 0.00259 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.046844 0.001800 NO RMS Displacement 0.012519 0.001200 NO Predicted change in Energy=-7.692939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081779 0.054241 0.004808 2 6 0 0.117781 0.108103 1.488441 3 1 0 1.142332 -0.094863 1.806540 4 35 0 0.014553 2.133504 1.626575 5 6 0 -0.867384 -0.600334 2.374146 6 6 0 -2.135371 -0.091567 2.689040 7 6 0 -3.002579 -0.827400 3.495129 8 6 0 -2.612208 -2.072182 3.997576 9 6 0 -1.345338 -2.576181 3.698432 10 6 0 -0.471064 -1.839982 2.897838 11 1 0 0.516734 -2.233302 2.673703 12 1 0 -1.030103 -3.536693 4.094655 13 1 0 -3.289401 -2.640410 4.628362 14 1 0 -3.981651 -0.424195 3.735721 15 1 0 -2.435722 0.880822 2.312309 16 6 0 -0.863664 -0.413304 -0.908573 17 6 0 -2.094617 -1.064677 -0.569040 18 6 0 -2.937376 -1.501390 -1.569358 19 6 0 -2.589753 -1.310638 -2.919287 20 6 0 -1.388878 -0.681461 -3.283263 21 6 0 -0.533130 -0.239619 -2.295601 22 1 0 0.399886 0.250021 -2.555465 23 1 0 -1.138312 -0.546919 -4.329436 24 1 0 -3.262897 -1.662752 -3.695167 25 1 0 -3.867653 -1.998191 -1.317412 26 1 0 -2.357211 -1.221607 0.467191 27 1 0 0.990201 0.457977 -0.435773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485047 0.000000 3 H 2.096006 1.091827 0.000000 4 Br 2.637799 2.032728 2.503975 0.000000 5 C 2.634985 1.502301 2.148636 2.968257 0.000000 6 C 3.484554 2.560859 3.394430 3.271383 1.402067 7 C 4.740559 3.826044 4.535221 4.621854 2.422234 8 C 5.265115 4.301423 4.775667 5.496300 2.801119 9 C 4.753803 3.772289 3.990576 5.321939 2.426138 10 C 3.501905 2.475515 2.615228 4.200062 1.402872 11 H 3.541898 2.654466 2.390871 4.518590 2.161504 12 H 5.554992 4.625422 4.669169 6.271671 3.407173 13 H 6.324812 5.387236 5.838043 6.535831 3.887102 14 H 5.537154 4.705205 5.485016 5.192299 3.403465 15 H 3.513631 2.792172 3.743024 2.836069 2.158085 16 C 1.395251 2.642116 3.390761 3.699253 3.288045 17 C 2.513558 3.240886 4.130588 4.415618 3.222431 18 C 3.743431 4.612438 5.478961 5.669243 4.544006 19 C 4.189309 5.363919 6.143289 6.269719 5.611731 20 C 3.676343 5.065826 5.714649 5.830965 5.681973 21 C 2.399239 3.855330 4.433473 4.616832 4.695571 22 H 2.587377 4.056218 4.438159 4.602766 5.160441 23 H 4.542652 5.987864 6.561699 6.632332 6.709268 24 H 5.274916 6.436979 7.220325 7.312604 6.610883 25 H 4.643140 5.309705 6.203360 6.388230 4.958146 26 H 2.791104 2.989426 3.912826 4.269216 2.498408 27 H 1.087357 2.141525 2.314464 2.830646 3.530764 6 7 8 9 10 6 C 0.000000 7 C 1.394016 0.000000 8 C 2.421255 1.397971 0.000000 9 C 2.795771 2.417854 1.395873 0.000000 10 C 2.422905 2.791173 2.418230 1.395455 0.000000 11 H 3.408948 3.877739 3.401305 2.152893 1.086592 12 H 3.881529 3.404461 2.158071 1.085794 2.150284 13 H 3.404314 2.157194 1.085985 2.155986 3.402708 14 H 2.148240 1.085837 2.158658 3.403319 3.876948 15 H 1.085208 2.153698 3.404630 3.880869 3.406684 16 C 3.829304 4.913149 5.466221 5.112196 4.083909 17 C 3.400542 4.171111 4.704991 4.588832 3.905927 18 C 4.556836 5.109554 5.605558 5.607082 5.114018 19 C 5.757249 6.445826 6.958695 6.851596 6.213533 20 C 6.047613 6.969357 7.512739 7.234357 6.355358 21 C 5.237914 6.322676 6.876403 6.484415 5.434779 22 H 5.835156 7.024763 7.576785 7.081275 5.904675 23 H 7.103554 8.048477 8.592899 8.282960 7.372295 24 H 6.670684 7.243337 7.731062 7.692638 7.161945 25 H 4.763157 5.027888 5.461749 5.644009 5.415735 26 H 2.502562 3.120947 3.640346 3.646872 3.138150 27 H 4.453723 5.748607 6.247690 5.634936 4.304518 11 12 13 14 15 11 H 0.000000 12 H 2.471970 0.000000 13 H 4.298033 2.488492 0.000000 14 H 4.963488 4.304429 2.487493 0.000000 15 H 4.306433 4.966584 4.300226 2.473676 0.000000 16 C 4.248599 5.900471 6.442193 5.593875 3.810540 17 C 4.324375 5.384617 5.560883 4.743636 3.493349 18 C 5.519976 6.313572 6.311340 5.513141 4.581913 19 C 6.463985 7.522182 7.695765 6.856551 5.674136 20 C 6.443990 7.919264 8.369186 7.486975 5.903138 21 C 5.456278 7.207847 7.829565 6.950052 5.109607 22 H 5.790056 7.785125 8.577458 7.696198 5.668669 23 H 7.391009 8.939562 9.447329 8.552567 6.916249 24 H 7.427896 8.317352 8.380790 7.567611 6.575998 25 H 5.933559 6.301520 6.008248 5.293828 4.849125 26 H 3.761885 4.503258 4.494143 3.736036 2.798363 27 H 4.139564 6.368971 7.318501 6.549726 4.412221 16 17 18 19 20 16 C 0.000000 17 C 1.433462 0.000000 18 C 2.433279 1.378984 0.000000 19 C 2.797778 2.414398 1.406960 0.000000 20 C 2.446816 2.830535 2.451041 1.403725 0.000000 21 C 1.436407 2.469813 2.810675 2.401201 1.379495 22 H 2.179177 3.449182 3.895788 3.392044 2.144067 23 H 3.434470 3.914482 3.430113 2.162977 1.084141 24 H 3.883625 3.390463 2.156633 1.085862 2.155120 25 H 3.420959 2.138964 1.084298 2.161425 3.426758 26 H 2.185581 1.080443 2.135977 3.395620 3.910925 27 H 2.102257 3.442722 4.533210 4.702330 3.881564 21 22 23 24 25 21 C 0.000000 22 H 1.085262 0.000000 23 H 2.144100 2.479544 0.000000 24 H 3.381674 4.286443 2.482185 0.000000 25 H 3.894672 4.979871 4.315991 2.476281 0.000000 26 H 3.453201 4.347841 4.994852 4.282534 2.463600 27 H 2.503225 2.210162 4.549835 5.762810 5.514417 26 27 26 H 0.000000 27 H 3.852469 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 0.811615 0.868559 0.887328 2 6 0 -0.671797 0.809591 0.850221 3 1 0 -1.046170 1.182753 1.805565 4 35 0 -0.914461 2.418413 -0.368300 5 6 0 -1.448927 -0.396840 0.405811 6 6 0 -1.705735 -0.704326 -0.937801 7 6 0 -2.409946 -1.861453 -1.267082 8 6 0 -2.867849 -2.717947 -0.261564 9 6 0 -2.626920 -2.408442 1.078071 10 6 0 -1.928679 -1.247554 1.412873 11 1 0 -1.749881 -1.007271 2.457371 12 1 0 -2.989680 -3.062283 1.865373 13 1 0 -3.419426 -3.616363 -0.522284 14 1 0 -2.606270 -2.090083 -2.310263 15 1 0 -1.364049 -0.034022 -1.719863 16 6 0 1.810783 0.033452 0.386343 17 6 0 1.591084 -1.216442 -0.280222 18 6 0 2.668270 -1.961872 -0.711038 19 6 0 3.979237 -1.498851 -0.495368 20 6 0 4.226530 -0.281973 0.159228 21 6 0 3.160798 0.475956 0.598276 22 1 0 3.330048 1.420163 1.105842 23 1 0 5.244506 0.055417 0.318151 24 1 0 4.816784 -2.098908 -0.838214 25 1 0 2.507120 -2.909832 -1.212142 26 1 0 0.585057 -1.578213 -0.436393 27 1 0 1.167296 1.743034 1.426891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5131438 0.3706078 0.2448862 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 1208.3786232640 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= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.000689 -0.000144 0.004841 Ang= -0.56 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= 14467248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1392 177. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1325 161. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -3112.21370493 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000040518 -0.000103954 -0.000075602 2 6 -0.000076687 -0.000075509 0.000049765 3 1 -0.000005418 0.000012071 -0.000035083 4 35 -0.000008020 0.000048359 -0.000019765 5 6 0.000135399 -0.000031868 0.000000415 6 6 -0.000003707 0.000000597 -0.000023609 7 6 -0.000039900 0.000014589 0.000012064 8 6 0.000015314 0.000000255 -0.000009348 9 6 -0.000006741 0.000010779 -0.000017696 10 6 -0.000019361 0.000001645 0.000021135 11 1 0.000002880 -0.000001826 -0.000006586 12 1 -0.000005309 0.000001067 -0.000003951 13 1 0.000000283 -0.000002058 0.000001647 14 1 0.000010596 -0.000000241 0.000002461 15 1 0.000007358 0.000001483 0.000016335 16 6 -0.000013617 0.000078737 0.000041799 17 6 -0.000068092 -0.000011754 0.000020835 18 6 0.000035973 0.000016380 0.000006795 19 6 -0.000008285 0.000001582 0.000005949 20 6 -0.000008098 -0.000010391 -0.000001243 21 6 0.000007720 0.000028797 -0.000007806 22 1 -0.000016229 -0.000015152 0.000004705 23 1 -0.000013675 0.000000080 -0.000006916 24 1 -0.000003333 0.000014304 -0.000004704 25 1 -0.000010267 0.000007593 -0.000005665 26 1 0.000018155 0.000002645 -0.000007048 27 1 0.000032546 0.000011788 0.000041115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135399 RMS 0.000031642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061647 RMS 0.000016731 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= -1.19D-05 DEPred=-7.69D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 1.8355D+00 1.6660D-01 Trust test= 1.55D+00 RLast= 5.55D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00902 0.01514 0.01663 0.01848 Eigenvalues --- 0.01905 0.02010 0.02020 0.02054 0.02069 Eigenvalues --- 0.02089 0.02123 0.02135 0.02139 0.02149 Eigenvalues --- 0.02151 0.02156 0.02162 0.02207 0.02215 Eigenvalues --- 0.02344 0.02421 0.04100 0.05352 0.10302 Eigenvalues --- 0.12716 0.13214 0.15137 0.15742 0.15977 Eigenvalues --- 0.15994 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16072 0.16098 0.16226 0.18476 0.21932 Eigenvalues --- 0.21999 0.22030 0.22260 0.22958 0.23712 Eigenvalues --- 0.24226 0.26970 0.31667 0.34432 0.34863 Eigenvalues --- 0.35059 0.35150 0.35227 0.35234 0.35292 Eigenvalues --- 0.35466 0.35484 0.35536 0.35576 0.36190 Eigenvalues --- 0.36928 0.39676 0.40351 0.41049 0.41811 Eigenvalues --- 0.42339 0.43440 0.44703 0.44880 0.45831 Eigenvalues --- 0.46339 0.46494 0.46945 0.48269 0.58510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.00831110D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96240 0.20041 -0.23427 0.08867 -0.01392 RFO-DIIS coefs: -0.02226 0.02595 -0.00699 Iteration 1 RMS(Cart)= 0.00262150 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80633 0.00001 0.00015 -0.00006 0.00010 2.80643 R2 4.98472 -0.00002 -0.00120 -0.00047 -0.00167 4.98305 R3 2.63664 -0.00003 0.00007 -0.00003 0.00004 2.63668 R4 2.05481 0.00001 -0.00000 0.00005 0.00005 2.05485 R5 2.06325 -0.00002 -0.00004 -0.00009 -0.00013 2.06313 R6 3.84130 0.00006 -0.00001 0.00029 0.00028 3.84158 R7 2.83894 -0.00006 0.00011 -0.00019 -0.00008 2.83886 R8 2.64952 0.00003 -0.00015 0.00012 -0.00002 2.64950 R9 2.65104 -0.00003 0.00008 -0.00008 -0.00000 2.65104 R10 2.63431 0.00001 0.00002 0.00003 0.00005 2.63435 R11 2.05075 -0.00000 0.00003 -0.00004 -0.00001 2.05073 R12 2.64178 -0.00000 -0.00004 -0.00000 -0.00004 2.64174 R13 2.05193 -0.00001 0.00002 -0.00003 -0.00001 2.05193 R14 2.63782 -0.00000 0.00001 -0.00000 0.00000 2.63782 R15 2.05222 0.00000 -0.00001 0.00001 0.00000 2.05222 R16 2.63703 -0.00001 0.00005 -0.00007 -0.00002 2.63701 R17 2.05185 -0.00001 0.00002 -0.00003 -0.00001 2.05184 R18 2.05336 0.00000 -0.00003 0.00002 -0.00000 2.05336 R19 2.70885 0.00003 -0.00002 0.00004 0.00002 2.70887 R20 2.71442 0.00001 -0.00016 0.00006 -0.00010 2.71432 R21 2.60590 -0.00001 0.00001 -0.00002 -0.00001 2.60589 R22 2.04174 -0.00001 0.00005 -0.00005 -0.00001 2.04173 R23 2.65877 -0.00000 0.00003 -0.00004 -0.00000 2.65877 R24 2.04903 0.00000 -0.00002 0.00002 0.00000 2.04903 R25 2.65266 -0.00002 0.00001 -0.00006 -0.00005 2.65261 R26 2.05198 -0.00000 -0.00000 0.00000 0.00000 2.05199 R27 2.60687 0.00001 0.00000 0.00004 0.00004 2.60691 R28 2.04873 0.00000 -0.00001 0.00002 0.00001 2.04874 R29 2.05085 -0.00002 0.00005 -0.00008 -0.00004 2.05081 A1 2.32210 -0.00003 -0.00017 0.00007 -0.00009 2.32201 A2 1.95097 -0.00003 0.00005 -0.00024 -0.00019 1.95078 A3 2.27753 -0.00005 -0.00267 -0.00046 -0.00313 2.27441 A4 1.54852 -0.00002 0.00174 -0.00002 0.00170 1.55023 A5 2.01007 0.00006 0.00013 0.00017 0.00029 2.01035 A6 1.88291 -0.00002 0.00042 -0.00031 0.00010 1.88301 A7 2.16037 0.00002 -0.00005 0.00028 0.00023 2.16059 A8 1.78552 0.00002 -0.00031 0.00011 -0.00019 1.78533 A9 1.93471 0.00001 0.00001 0.00011 0.00012 1.93483 A10 1.97850 0.00000 0.00042 0.00006 0.00048 1.97898 A11 2.15838 -0.00005 0.00030 -0.00022 0.00008 2.15846 A12 2.03927 0.00005 -0.00033 0.00025 -0.00008 2.03919 A13 2.08553 -0.00000 0.00004 -0.00004 -0.00000 2.08552 A14 2.09547 0.00001 -0.00006 0.00010 0.00005 2.09552 A15 2.09149 -0.00000 0.00001 0.00001 0.00002 2.09151 A16 2.09617 -0.00001 0.00005 -0.00012 -0.00007 2.09610 A17 2.09916 -0.00003 0.00010 -0.00015 -0.00005 2.09911 A18 2.08638 0.00001 -0.00006 0.00008 0.00002 2.08640 A19 2.09762 0.00001 -0.00004 0.00007 0.00003 2.09765 A20 2.09198 0.00001 -0.00005 0.00004 -0.00001 2.09198 A21 2.09501 -0.00000 -0.00004 0.00002 -0.00001 2.09500 A22 2.09613 -0.00001 0.00009 -0.00007 0.00002 2.09615 A23 2.09564 0.00002 -0.00002 0.00008 0.00006 2.09570 A24 2.09983 -0.00001 0.00014 -0.00011 0.00003 2.09985 A25 2.08767 -0.00001 -0.00012 0.00003 -0.00009 2.08757 A26 2.09828 -0.00001 -0.00001 -0.00004 -0.00005 2.09823 A27 2.09402 -0.00000 0.00012 -0.00007 0.00005 2.09407 A28 2.09085 0.00001 -0.00011 0.00011 0.00000 2.09085 A29 2.18842 -0.00000 -0.00026 0.00019 -0.00008 2.18834 A30 2.02160 0.00001 0.00020 -0.00016 0.00004 2.02164 A31 2.07290 -0.00000 0.00007 -0.00003 0.00003 2.07293 A32 2.09081 -0.00001 0.00005 -0.00008 -0.00003 2.09078 A33 2.09657 -0.00001 -0.00007 -0.00001 -0.00008 2.09648 A34 2.09576 0.00002 0.00002 0.00009 0.00011 2.09587 A35 2.09678 0.00001 -0.00011 0.00012 0.00001 2.09679 A36 2.09541 0.00000 0.00004 -0.00000 0.00004 2.09545 A37 2.09098 -0.00002 0.00007 -0.00012 -0.00005 2.09092 A38 2.11873 0.00000 0.00001 -0.00003 -0.00001 2.11871 A39 2.08109 0.00001 -0.00000 0.00007 0.00006 2.08116 A40 2.08335 -0.00001 -0.00001 -0.00004 -0.00005 2.08330 A41 2.08129 -0.00000 0.00005 -0.00004 0.00001 2.08131 A42 2.09851 -0.00001 -0.00006 -0.00002 -0.00008 2.09843 A43 2.10339 0.00001 0.00001 0.00006 0.00007 2.10345 A44 2.10583 -0.00000 -0.00007 0.00006 -0.00002 2.10582 A45 2.07556 -0.00000 0.00006 -0.00005 0.00001 2.07557 A46 2.10178 0.00000 0.00001 -0.00001 0.00001 2.10179 D1 2.49401 0.00005 0.00404 0.00061 0.00465 2.49866 D2 0.19464 0.00003 0.00359 0.00052 0.00411 0.19875 D3 -0.63620 0.00002 0.00328 0.00046 0.00373 -0.63247 D4 -2.93558 0.00001 0.00283 0.00036 0.00320 -2.93238 D5 -0.06250 -0.00002 0.00032 -0.00064 -0.00032 -0.06282 D6 3.10471 -0.00001 0.00025 -0.00036 -0.00011 3.10461 D7 -1.26717 -0.00001 0.00167 -0.00073 0.00095 -1.26622 D8 1.90004 -0.00000 0.00160 -0.00045 0.00116 1.90120 D9 3.06743 0.00001 0.00110 -0.00048 0.00062 3.06804 D10 -0.04855 0.00001 0.00103 -0.00020 0.00083 -0.04772 D11 -1.43652 0.00002 -0.00274 0.00057 -0.00217 -1.43870 D12 1.70155 0.00001 -0.00234 -0.00001 -0.00236 1.69919 D13 2.56813 0.00002 -0.00337 0.00064 -0.00272 2.56541 D14 -0.57698 0.00001 -0.00296 0.00006 -0.00290 -0.57989 D15 0.57173 -0.00001 -0.00325 0.00040 -0.00285 0.56887 D16 -2.57339 -0.00002 -0.00285 -0.00019 -0.00304 -2.57642 D17 3.11595 -0.00001 0.00036 -0.00069 -0.00033 3.11562 D18 -0.03686 -0.00001 0.00039 -0.00080 -0.00041 -0.03727 D19 -0.02203 -0.00000 -0.00005 -0.00010 -0.00015 -0.02218 D20 3.10834 -0.00000 -0.00002 -0.00020 -0.00022 3.10812 D21 -3.11014 0.00001 -0.00035 0.00077 0.00042 -3.10972 D22 0.02285 0.00001 -0.00033 0.00053 0.00021 0.02306 D23 0.02808 0.00000 0.00004 0.00021 0.00025 0.02833 D24 -3.12211 -0.00000 0.00006 -0.00002 0.00003 -3.12207 D25 0.00423 0.00000 0.00004 -0.00007 -0.00003 0.00421 D26 3.13893 0.00000 0.00003 -0.00005 -0.00001 3.13892 D27 -3.12611 0.00000 0.00001 0.00004 0.00005 -3.12606 D28 0.00859 0.00000 0.00000 0.00006 0.00006 0.00865 D29 0.00773 0.00000 -0.00003 0.00012 0.00010 0.00783 D30 3.13743 0.00000 -0.00007 0.00008 0.00000 3.13743 D31 -3.12692 0.00000 -0.00002 0.00010 0.00008 -3.12684 D32 0.00278 0.00000 -0.00006 0.00005 -0.00001 0.00277 D33 -0.00170 -0.00000 0.00001 -0.00001 0.00000 -0.00169 D34 3.12865 -0.00000 0.00005 -0.00009 -0.00004 3.12861 D35 -3.13139 -0.00000 0.00006 0.00004 0.00010 -3.13129 D36 -0.00104 -0.00000 0.00010 -0.00005 0.00005 -0.00099 D37 -0.01629 -0.00000 -0.00002 -0.00016 -0.00018 -0.01647 D38 3.13388 0.00000 -0.00004 0.00007 0.00004 3.13392 D39 3.13647 -0.00000 -0.00006 -0.00007 -0.00013 3.13634 D40 0.00346 0.00000 -0.00008 0.00016 0.00008 0.00354 D41 -3.12297 0.00001 0.00018 0.00025 0.00043 -3.12254 D42 0.00845 -0.00000 0.00049 -0.00013 0.00036 0.00880 D43 -0.00768 0.00000 0.00025 -0.00004 0.00021 -0.00747 D44 3.12373 -0.00000 0.00056 -0.00042 0.00014 3.12387 D45 3.12681 -0.00001 -0.00016 -0.00033 -0.00049 3.12632 D46 -0.02004 -0.00000 -0.00009 -0.00005 -0.00015 -0.02018 D47 0.00904 -0.00000 -0.00022 -0.00007 -0.00029 0.00875 D48 -3.13780 0.00000 -0.00015 0.00021 0.00005 -3.13775 D49 0.00189 -0.00000 -0.00007 0.00004 -0.00002 0.00186 D50 3.13729 -0.00000 -0.00005 0.00004 -0.00000 3.13728 D51 -3.12953 0.00001 -0.00038 0.00043 0.00005 -3.12949 D52 0.00586 0.00001 -0.00036 0.00043 0.00007 0.00593 D53 0.00287 0.00000 -0.00016 0.00006 -0.00010 0.00278 D54 3.13864 0.00000 -0.00009 0.00006 -0.00003 3.13861 D55 -3.13254 0.00000 -0.00018 0.00006 -0.00012 -3.13266 D56 0.00323 0.00000 -0.00011 0.00005 -0.00006 0.00317 D57 -0.00157 -0.00000 0.00019 -0.00017 0.00002 -0.00155 D58 3.13832 -0.00000 0.00017 -0.00010 0.00007 3.13839 D59 -3.13733 -0.00000 0.00012 -0.00016 -0.00004 -3.13737 D60 0.00255 -0.00000 0.00010 -0.00009 0.00001 0.00256 D61 -0.00446 0.00000 0.00000 0.00017 0.00017 -0.00428 D62 -3.14072 -0.00000 -0.00006 -0.00011 -0.00017 -3.14089 D63 3.13885 0.00000 0.00003 0.00010 0.00013 3.13897 D64 0.00259 -0.00000 -0.00004 -0.00018 -0.00022 0.00237 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010465 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-3.452040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082052 0.053387 0.004960 2 6 0 0.116782 0.108966 1.488610 3 1 0 1.141468 -0.091217 1.807806 4 35 0 0.009664 2.134596 1.622567 5 6 0 -0.867610 -0.600129 2.374576 6 6 0 -2.135743 -0.092185 2.690150 7 6 0 -3.002360 -0.828843 3.496164 8 6 0 -2.611188 -2.073671 3.997809 9 6 0 -1.344122 -2.576812 3.698048 10 6 0 -0.470409 -1.839753 2.897648 11 1 0 0.517517 -2.232474 2.673037 12 1 0 -1.028214 -3.537345 4.093670 13 1 0 -3.287886 -2.642565 4.628529 14 1 0 -3.981547 -0.426241 3.737282 15 1 0 -2.436718 0.880264 2.314089 16 6 0 -0.863693 -0.413138 -0.908664 17 6 0 -2.096240 -1.061584 -0.569274 18 6 0 -2.938960 -1.498049 -1.569727 19 6 0 -2.589771 -1.309892 -2.919616 20 6 0 -1.387411 -0.683498 -3.283393 21 6 0 -0.531696 -0.241852 -2.295586 22 1 0 0.402526 0.245514 -2.555305 23 1 0 -1.135748 -0.550908 -4.329559 24 1 0 -3.262863 -1.661789 -3.695642 25 1 0 -3.870455 -1.992653 -1.317958 26 1 0 -2.359945 -1.216521 0.466970 27 1 0 0.991523 0.455392 -0.435099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485097 0.000000 3 H 2.096074 1.091760 0.000000 4 Br 2.636916 2.032879 2.503905 0.000000 5 C 2.635151 1.502258 2.148631 2.968813 0.000000 6 C 3.485693 2.560865 3.393913 3.271247 1.402054 7 C 4.741354 3.826069 4.534970 4.622188 2.422277 8 C 5.265051 4.301373 4.775842 5.497286 2.801120 9 C 4.752980 3.772169 3.991159 5.323319 2.426091 10 C 3.500977 2.475417 2.615967 4.201399 1.402869 11 H 3.540258 2.654392 2.392263 4.520255 2.161529 12 H 5.553702 4.625250 4.669957 6.273314 3.407098 13 H 6.324715 5.387186 5.838238 6.536888 3.887104 14 H 5.538330 4.705239 5.484560 5.192270 3.403499 15 H 3.515680 2.792253 3.742126 2.834843 2.158083 16 C 1.395273 2.642129 3.391683 3.696056 3.288563 17 C 2.513535 3.240763 4.132175 4.410733 3.223155 18 C 3.743408 4.612319 5.480584 5.664030 4.544698 19 C 4.189309 5.363865 6.144577 6.265220 5.612314 20 C 3.676355 5.065828 5.715447 5.827686 5.682408 21 C 2.399243 3.855353 4.433960 4.614380 4.695915 22 H 2.587388 4.056298 4.438036 4.601912 5.160629 23 H 4.542715 5.987935 6.562338 6.629608 6.709676 24 H 5.274916 6.436929 7.221687 7.307894 6.611498 25 H 4.643135 5.309585 6.205258 6.382491 4.958932 26 H 2.790962 2.989121 3.914593 4.263852 2.499192 27 H 1.087381 2.141458 2.313415 2.831566 3.530549 6 7 8 9 10 6 C 0.000000 7 C 1.394041 0.000000 8 C 2.421220 1.397948 0.000000 9 C 2.795693 2.417831 1.395875 0.000000 10 C 2.422889 2.791225 2.418266 1.395446 0.000000 11 H 3.408947 3.877789 3.401328 2.152885 1.086589 12 H 3.881446 3.404445 2.158087 1.085789 2.150217 13 H 3.404289 2.157165 1.085987 2.156000 3.402739 14 H 2.148271 1.085833 2.158653 3.403308 3.876995 15 H 1.085202 2.153671 3.404568 3.880784 3.406671 16 C 3.830480 4.914185 5.466679 5.112151 4.083861 17 C 3.400756 4.171692 4.706139 4.590386 3.907484 18 C 4.557210 5.110295 5.606803 5.608627 5.115462 19 C 5.758335 6.447005 6.959496 6.852022 6.213937 20 C 6.049204 6.970767 7.513063 7.233743 6.354770 21 C 5.239555 6.324011 6.876531 6.483497 5.433851 22 H 5.837093 7.026221 7.576569 7.079600 5.902971 23 H 7.105402 8.050058 8.593067 8.281919 7.371318 24 H 6.671761 7.244566 7.731980 7.693210 7.162468 25 H 4.762975 5.028301 5.463488 5.646585 5.418028 26 H 2.501385 3.120738 3.642067 3.649952 3.141172 27 H 4.454977 5.749365 6.247109 5.633152 4.302574 11 12 13 14 15 11 H 0.000000 12 H 2.471876 0.000000 13 H 4.298047 2.488538 0.000000 14 H 4.963534 4.304434 2.487484 0.000000 15 H 4.306447 4.966494 4.300167 2.473647 0.000000 16 C 4.248095 5.900092 6.442636 5.595176 3.812273 17 C 4.326118 5.386384 5.562075 4.743888 3.492919 18 C 5.521563 6.315358 6.312689 5.513629 4.581774 19 C 6.464067 7.522379 7.696614 6.858000 5.675550 20 C 6.442604 7.917988 8.369484 7.489032 5.905777 21 C 5.454416 7.206206 7.829647 6.952048 5.112471 22 H 5.786987 7.782411 8.577156 7.698572 5.672320 23 H 7.388999 8.937627 9.447437 8.555001 6.919453 24 H 7.428124 8.317737 8.381788 7.569111 6.577341 25 H 5.936317 6.304770 6.010198 5.293528 4.847785 26 H 3.765459 4.506960 4.495914 3.734846 2.795398 27 H 4.136402 6.366400 7.317855 6.551142 4.414905 16 17 18 19 20 16 C 0.000000 17 C 1.433471 0.000000 18 C 2.433263 1.378980 0.000000 19 C 2.797757 2.414401 1.406959 0.000000 20 C 2.446777 2.830517 2.451010 1.403700 0.000000 21 C 1.436355 2.469800 2.810662 2.401207 1.379515 22 H 2.179120 3.449153 3.895755 3.392028 2.144073 23 H 3.434461 3.914470 3.430061 2.162910 1.084148 24 H 3.883606 3.390491 2.156673 1.085864 2.155069 25 H 3.420966 2.138985 1.084299 2.161394 3.426709 26 H 2.185535 1.080439 2.136037 3.395660 3.910903 27 H 2.102483 3.442891 4.533432 4.702629 3.881904 21 22 23 24 25 21 C 0.000000 22 H 1.085242 0.000000 23 H 2.144164 2.479627 0.000000 24 H 3.381664 4.286403 2.482040 0.000000 25 H 3.894660 4.979839 4.315900 2.476292 0.000000 26 H 3.453143 4.347752 4.994837 4.282624 2.463735 27 H 2.503549 2.210484 4.550246 5.763106 5.514635 26 27 26 H 0.000000 27 H 3.852449 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 0.812229 0.865899 0.889931 2 6 0 -0.671324 0.810548 0.850944 3 1 0 -1.046107 1.185752 1.805249 4 35 0 -0.906634 2.419448 -0.369166 5 6 0 -1.451111 -0.394069 0.406410 6 6 0 -1.709306 -0.700513 -0.937161 7 6 0 -2.415709 -1.856296 -1.266573 8 6 0 -2.874386 -2.712456 -0.261157 9 6 0 -2.632134 -2.403907 1.078462 10 6 0 -1.931816 -1.244322 1.413403 11 1 0 -1.751989 -1.004840 2.457907 12 1 0 -2.995498 -3.057444 1.865732 13 1 0 -3.427659 -3.609815 -0.521934 14 1 0 -2.613089 -2.084093 -2.309733 15 1 0 -1.367057 -0.030426 -1.719153 16 6 0 1.809928 0.030075 0.387155 17 6 0 1.587825 -1.217160 -0.283600 18 6 0 2.663636 -1.963989 -0.715413 19 6 0 3.975516 -1.505005 -0.496698 20 6 0 4.225093 -0.290772 0.161879 21 6 0 3.160748 0.468573 0.601911 22 1 0 3.331781 1.410706 1.112679 23 1 0 5.243763 0.043482 0.323009 24 1 0 4.811992 -2.106105 -0.840336 25 1 0 2.500733 -2.909966 -1.219690 26 1 0 0.581035 -1.575795 -0.442040 27 1 0 1.169169 1.738242 1.432157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5131857 0.3706639 0.2450059 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 1208.4574612778 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= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000122 0.000036 0.001090 Ang= -0.13 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= 14467248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1330 164. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1479 532. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -3112.21370570 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000021660 -0.000026979 -0.000011808 2 6 -0.000036745 -0.000022831 0.000016806 3 1 0.000005911 -0.000013736 -0.000013656 4 35 0.000003805 0.000009239 -0.000019162 5 6 0.000084213 -0.000008894 -0.000011233 6 6 -0.000020422 -0.000001208 -0.000002165 7 6 -0.000019138 0.000017016 0.000006731 8 6 0.000009871 -0.000003205 -0.000000078 9 6 0.000008318 0.000007734 -0.000008764 10 6 -0.000027863 -0.000008257 0.000005874 11 1 0.000005280 -0.000000965 -0.000007087 12 1 -0.000009742 -0.000002336 0.000001423 13 1 0.000002233 -0.000006278 -0.000001341 14 1 0.000009887 0.000002059 0.000003043 15 1 0.000008183 -0.000002048 0.000009742 16 6 -0.000023078 0.000033188 0.000032217 17 6 -0.000013179 -0.000019179 0.000000818 18 6 0.000021147 0.000015608 -0.000000077 19 6 -0.000009158 0.000006541 0.000005314 20 6 -0.000011876 0.000000678 -0.000006535 21 6 0.000003930 0.000011031 -0.000014053 22 1 -0.000006751 -0.000003650 0.000001971 23 1 -0.000004460 0.000003863 -0.000001085 24 1 -0.000007004 0.000009606 0.000001479 25 1 -0.000010426 0.000006850 -0.000000701 26 1 0.000004977 0.000000396 -0.000002103 27 1 0.000010427 -0.000004242 0.000014432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084213 RMS 0.000015646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033197 RMS 0.000008184 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= -7.75D-07 DEPred=-3.45D-07 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.13D-02 DXMaxT set to 1.09D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.01023 0.01428 0.01666 0.01751 Eigenvalues --- 0.01905 0.02009 0.02019 0.02054 0.02073 Eigenvalues --- 0.02103 0.02127 0.02137 0.02139 0.02150 Eigenvalues --- 0.02154 0.02156 0.02164 0.02198 0.02211 Eigenvalues --- 0.02360 0.02501 0.03866 0.05415 0.10219 Eigenvalues --- 0.12455 0.13207 0.14806 0.15785 0.15974 Eigenvalues --- 0.15994 0.15998 0.16000 0.16003 0.16012 Eigenvalues --- 0.16072 0.16101 0.16221 0.18246 0.21930 Eigenvalues --- 0.22000 0.22007 0.22039 0.22973 0.23702 Eigenvalues --- 0.24207 0.26189 0.31585 0.34394 0.34864 Eigenvalues --- 0.35057 0.35150 0.35220 0.35235 0.35292 Eigenvalues --- 0.35464 0.35467 0.35536 0.35570 0.36172 Eigenvalues --- 0.36777 0.39553 0.40224 0.41090 0.41783 Eigenvalues --- 0.42357 0.43430 0.44683 0.44877 0.45845 Eigenvalues --- 0.46324 0.46453 0.46939 0.48266 0.59644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.09891820D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50947 -0.45229 -0.18012 0.20426 -0.19345 RFO-DIIS coefs: 0.15079 -0.04442 0.00936 -0.00359 Iteration 1 RMS(Cart)= 0.00076680 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80643 0.00000 0.00011 -0.00007 0.00003 2.80646 R2 4.98305 -0.00002 -0.00046 -0.00045 -0.00092 4.98213 R3 2.63668 -0.00001 -0.00004 0.00006 0.00002 2.63670 R4 2.05485 0.00000 0.00003 -0.00003 0.00000 2.05486 R5 2.06313 0.00000 -0.00007 0.00005 -0.00002 2.06311 R6 3.84158 0.00002 0.00011 0.00008 0.00020 3.84178 R7 2.83886 -0.00003 -0.00003 -0.00008 -0.00011 2.83875 R8 2.64950 0.00003 -0.00001 0.00006 0.00005 2.64955 R9 2.65104 -0.00001 -0.00000 -0.00002 -0.00002 2.65102 R10 2.63435 0.00000 0.00002 -0.00001 0.00001 2.63437 R11 2.05073 -0.00001 -0.00002 0.00001 -0.00001 2.05072 R12 2.64174 0.00001 -0.00003 0.00003 0.00000 2.64174 R13 2.05193 -0.00000 -0.00000 -0.00001 -0.00002 2.05191 R14 2.63782 -0.00000 0.00001 -0.00001 -0.00001 2.63781 R15 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R16 2.63701 -0.00001 -0.00001 -0.00002 -0.00003 2.63698 R17 2.05184 -0.00000 -0.00000 -0.00000 -0.00001 2.05184 R18 2.05336 0.00000 -0.00001 0.00002 0.00001 2.05337 R19 2.70887 0.00000 0.00004 -0.00004 -0.00000 2.70886 R20 2.71432 0.00002 -0.00003 0.00003 0.00000 2.71432 R21 2.60589 -0.00001 -0.00001 -0.00000 -0.00002 2.60588 R22 2.04173 -0.00000 -0.00001 0.00000 -0.00001 2.04173 R23 2.65877 -0.00000 0.00000 -0.00002 -0.00001 2.65875 R24 2.04903 0.00000 0.00000 0.00001 0.00001 2.04904 R25 2.65261 -0.00001 -0.00001 -0.00001 -0.00003 2.65258 R26 2.05199 -0.00000 0.00001 -0.00001 -0.00001 2.05198 R27 2.60691 0.00000 0.00001 0.00002 0.00002 2.60693 R28 2.04874 0.00000 0.00001 -0.00001 0.00000 2.04874 R29 2.05081 -0.00001 -0.00002 -0.00000 -0.00002 2.05079 A1 2.32201 -0.00001 -0.00003 -0.00002 -0.00005 2.32196 A2 1.95078 -0.00001 -0.00015 0.00002 -0.00012 1.95066 A3 2.27441 -0.00002 -0.00112 -0.00023 -0.00136 2.27304 A4 1.55023 -0.00001 0.00047 0.00012 0.00058 1.55080 A5 2.01035 0.00002 0.00017 0.00000 0.00017 2.01053 A6 1.88301 -0.00002 -0.00002 0.00003 0.00002 1.88303 A7 2.16059 0.00003 0.00009 -0.00000 0.00009 2.16068 A8 1.78533 0.00001 -0.00011 0.00016 0.00005 1.78538 A9 1.93483 -0.00000 0.00006 0.00003 0.00009 1.93492 A10 1.97898 -0.00001 0.00020 0.00001 0.00020 1.97918 A11 2.15846 -0.00001 -0.00004 0.00003 -0.00000 2.15846 A12 2.03919 0.00002 0.00003 0.00001 0.00004 2.03923 A13 2.08552 -0.00001 0.00000 -0.00004 -0.00003 2.08549 A14 2.09552 0.00001 0.00003 0.00003 0.00006 2.09557 A15 2.09151 -0.00000 0.00001 -0.00001 -0.00000 2.09150 A16 2.09610 -0.00001 -0.00004 -0.00002 -0.00005 2.09605 A17 2.09911 -0.00001 -0.00003 -0.00003 -0.00006 2.09905 A18 2.08640 0.00001 0.00001 0.00001 0.00002 2.08642 A19 2.09765 0.00001 0.00002 0.00002 0.00004 2.09769 A20 2.09198 0.00000 0.00000 0.00001 0.00001 2.09199 A21 2.09500 0.00000 -0.00001 0.00004 0.00004 2.09503 A22 2.09615 -0.00001 0.00000 -0.00005 -0.00005 2.09610 A23 2.09570 0.00001 0.00003 0.00001 0.00004 2.09574 A24 2.09985 -0.00001 0.00002 -0.00008 -0.00007 2.09979 A25 2.08757 0.00000 -0.00005 0.00008 0.00003 2.08760 A26 2.09823 0.00000 -0.00003 0.00003 -0.00001 2.09822 A27 2.09407 -0.00001 0.00003 -0.00006 -0.00003 2.09404 A28 2.09085 0.00001 0.00001 0.00004 0.00004 2.09090 A29 2.18834 0.00002 -0.00003 0.00004 0.00001 2.18835 A30 2.02164 -0.00001 0.00001 -0.00001 -0.00001 2.02163 A31 2.07293 -0.00000 0.00002 -0.00002 0.00000 2.07293 A32 2.09078 -0.00001 -0.00002 -0.00001 -0.00003 2.09075 A33 2.09648 -0.00000 -0.00005 0.00001 -0.00004 2.09645 A34 2.09587 0.00001 0.00007 -0.00001 0.00007 2.09594 A35 2.09679 0.00001 0.00001 0.00004 0.00004 2.09683 A36 2.09545 -0.00000 0.00003 -0.00002 0.00001 2.09547 A37 2.09092 -0.00001 -0.00004 -0.00002 -0.00006 2.09087 A38 2.11871 0.00000 0.00001 -0.00002 -0.00001 2.11870 A39 2.08116 0.00000 0.00002 -0.00000 0.00002 2.08117 A40 2.08330 -0.00000 -0.00003 0.00002 -0.00001 2.08329 A41 2.08131 -0.00001 0.00000 -0.00001 -0.00001 2.08129 A42 2.09843 0.00000 -0.00005 0.00006 0.00001 2.09843 A43 2.10345 0.00000 0.00005 -0.00004 0.00001 2.10346 A44 2.10582 0.00000 -0.00001 0.00002 0.00001 2.10582 A45 2.07557 -0.00000 -0.00002 0.00002 -0.00001 2.07556 A46 2.10179 0.00000 0.00003 -0.00004 -0.00000 2.10178 D1 2.49866 0.00001 0.00174 0.00013 0.00187 2.50053 D2 0.19875 0.00000 0.00158 0.00004 0.00161 0.20037 D3 -0.63247 0.00000 0.00119 0.00019 0.00138 -0.63109 D4 -2.93238 -0.00000 0.00102 0.00010 0.00113 -2.93125 D5 -0.06282 -0.00001 -0.00059 -0.00016 -0.00075 -0.06356 D6 3.10461 -0.00001 -0.00040 -0.00026 -0.00065 3.10395 D7 -1.26622 -0.00002 -0.00008 -0.00023 -0.00031 -1.26653 D8 1.90120 -0.00002 0.00011 -0.00033 -0.00022 1.90099 D9 3.06804 -0.00001 -0.00002 -0.00023 -0.00025 3.06780 D10 -0.04772 -0.00000 0.00017 -0.00033 -0.00016 -0.04788 D11 -1.43870 0.00001 -0.00083 0.00024 -0.00060 -1.43930 D12 1.69919 0.00000 -0.00097 0.00030 -0.00067 1.69852 D13 2.56541 0.00001 -0.00098 0.00015 -0.00083 2.56458 D14 -0.57989 0.00000 -0.00111 0.00021 -0.00090 -0.58079 D15 0.56887 -0.00000 -0.00100 -0.00008 -0.00107 0.56780 D16 -2.57642 -0.00001 -0.00113 -0.00002 -0.00115 -2.57757 D17 3.11562 -0.00000 -0.00020 0.00013 -0.00007 3.11555 D18 -0.03727 -0.00000 -0.00025 0.00005 -0.00020 -0.03747 D19 -0.02218 0.00000 -0.00006 0.00007 0.00001 -0.02217 D20 3.10812 -0.00000 -0.00012 -0.00001 -0.00013 3.10799 D21 -3.10972 0.00000 0.00025 -0.00020 0.00006 -3.10966 D22 0.02306 0.00000 0.00015 -0.00002 0.00013 0.02319 D23 0.02833 -0.00000 0.00013 -0.00014 -0.00001 0.02832 D24 -3.12207 0.00000 0.00003 0.00004 0.00007 -3.12201 D25 0.00421 -0.00000 -0.00001 -0.00004 -0.00006 0.00415 D26 3.13892 -0.00000 -0.00003 0.00000 -0.00002 3.13889 D27 -3.12606 0.00000 0.00004 0.00004 0.00008 -3.12598 D28 0.00865 0.00000 0.00003 0.00008 0.00011 0.00876 D29 0.00783 0.00000 0.00003 0.00008 0.00011 0.00794 D30 3.13743 0.00000 -0.00004 0.00017 0.00013 3.13757 D31 -3.12684 0.00000 0.00004 0.00004 0.00008 -3.12676 D32 0.00277 0.00000 -0.00003 0.00013 0.00010 0.00287 D33 -0.00169 -0.00000 0.00003 -0.00015 -0.00012 -0.00181 D34 3.12861 -0.00000 -0.00005 -0.00002 -0.00006 3.12855 D35 -3.13129 -0.00000 0.00010 -0.00024 -0.00014 -3.13143 D36 -0.00099 -0.00000 0.00002 -0.00011 -0.00008 -0.00107 D37 -0.01647 0.00000 -0.00011 0.00018 0.00006 -0.01640 D38 3.13392 -0.00000 -0.00001 0.00000 -0.00001 3.13391 D39 3.13634 0.00000 -0.00004 0.00004 0.00001 3.13635 D40 0.00354 -0.00000 0.00007 -0.00013 -0.00007 0.00347 D41 -3.12254 0.00000 0.00018 -0.00020 -0.00002 -3.12256 D42 0.00880 -0.00000 0.00014 -0.00013 0.00001 0.00882 D43 -0.00747 -0.00000 -0.00001 -0.00010 -0.00012 -0.00759 D44 3.12387 -0.00000 -0.00005 -0.00003 -0.00008 3.12379 D45 3.12632 0.00000 -0.00011 0.00017 0.00006 3.12638 D46 -0.02018 -0.00000 -0.00013 0.00010 -0.00003 -0.02021 D47 0.00875 0.00000 0.00007 0.00008 0.00015 0.00890 D48 -3.13775 0.00000 0.00005 0.00001 0.00006 -3.13769 D49 0.00186 0.00000 -0.00001 0.00002 0.00001 0.00187 D50 3.13728 0.00000 0.00004 0.00003 0.00007 3.13735 D51 -3.12949 0.00000 0.00002 -0.00005 -0.00003 -3.12951 D52 0.00593 0.00000 0.00008 -0.00004 0.00003 0.00597 D53 0.00278 0.00000 -0.00001 0.00009 0.00008 0.00286 D54 3.13861 0.00000 0.00001 0.00002 0.00003 3.13864 D55 -3.13266 0.00000 -0.00006 0.00008 0.00002 -3.13264 D56 0.00317 -0.00000 -0.00004 0.00002 -0.00003 0.00315 D57 -0.00155 -0.00000 0.00006 -0.00011 -0.00005 -0.00160 D58 3.13839 -0.00000 0.00005 -0.00009 -0.00004 3.13834 D59 -3.13737 -0.00000 0.00004 -0.00005 -0.00000 -3.13737 D60 0.00256 -0.00000 0.00003 -0.00002 0.00000 0.00257 D61 -0.00428 -0.00000 -0.00009 0.00003 -0.00007 -0.00435 D62 -3.14089 0.00000 -0.00007 0.00009 0.00003 -3.14087 D63 3.13897 -0.00000 -0.00007 0.00000 -0.00007 3.13890 D64 0.00237 0.00000 -0.00005 0.00007 0.00002 0.00239 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003765 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-3.388446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082316 0.052708 0.005005 2 6 0 0.116535 0.109029 1.488656 3 1 0 1.141281 -0.090106 1.808282 4 35 0 0.007835 2.134813 1.620575 5 6 0 -0.867608 -0.600168 2.374719 6 6 0 -2.135887 -0.092498 2.690262 7 6 0 -3.002378 -0.829248 3.496342 8 6 0 -2.610918 -2.073971 3.998029 9 6 0 -1.343709 -2.576801 3.698363 10 6 0 -0.470149 -1.839649 2.897907 11 1 0 0.517902 -2.232121 2.673374 12 1 0 -1.027632 -3.537226 4.094101 13 1 0 -3.287490 -2.643069 4.628703 14 1 0 -3.981637 -0.426826 3.737425 15 1 0 -2.437048 0.879896 2.314225 16 6 0 -0.863591 -0.413372 -0.908691 17 6 0 -2.096497 -1.061179 -0.569397 18 6 0 -2.939324 -1.497212 -1.569936 19 6 0 -2.589939 -1.309270 -2.919796 20 6 0 -1.387192 -0.683596 -3.283482 21 6 0 -0.531319 -0.242407 -2.295590 22 1 0 0.403192 0.244422 -2.555227 23 1 0 -1.135349 -0.551190 -4.329629 24 1 0 -3.263154 -1.660804 -3.695875 25 1 0 -3.871139 -1.991287 -1.318281 26 1 0 -2.360349 -1.215920 0.466836 27 1 0 0.992200 0.454052 -0.434809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485114 0.000000 3 H 2.096095 1.091752 0.000000 4 Br 2.636432 2.032982 2.504036 0.000000 5 C 2.635175 1.502200 2.148639 2.969049 0.000000 6 C 3.485989 2.560835 3.393778 3.271191 1.402080 7 C 4.741584 3.826066 4.534952 4.622288 2.422346 8 C 5.265028 4.301330 4.775951 5.497637 2.801136 9 C 4.752763 3.772108 3.991395 5.323831 2.426063 10 C 3.500731 2.475385 2.616274 4.201951 1.402859 11 H 3.539827 2.654362 2.392742 4.520914 2.161504 12 H 5.553407 4.625218 4.670310 6.273959 3.407080 13 H 6.324666 5.387145 5.838357 6.537290 3.887123 14 H 5.538648 4.705222 5.484457 5.192200 3.403556 15 H 3.516238 2.792236 3.741834 2.834329 2.158099 16 C 1.395281 2.642124 3.392043 3.694565 3.288722 17 C 2.513545 3.240753 4.132741 4.408918 3.223433 18 C 3.743393 4.612295 5.481208 5.661864 4.544997 19 C 4.189318 5.363862 6.145168 6.262994 5.612588 20 C 3.676376 5.065841 5.715896 5.825745 5.682620 21 C 2.399245 3.855352 4.434248 4.612831 4.696049 22 H 2.587374 4.056291 4.438119 4.600783 5.160682 23 H 4.542736 5.987950 6.562743 6.627699 6.709871 24 H 5.274922 6.436922 7.222319 7.305527 6.611786 25 H 4.643146 5.309592 6.205985 6.380283 4.959301 26 H 2.790935 2.989073 3.915144 4.262255 2.499489 27 H 1.087383 2.141389 2.312962 2.831701 3.530398 6 7 8 9 10 6 C 0.000000 7 C 1.394048 0.000000 8 C 2.421186 1.397950 0.000000 9 C 2.795635 2.417837 1.395871 0.000000 10 C 2.422878 2.791275 2.418278 1.395432 0.000000 11 H 3.408939 3.877847 3.401358 2.152905 1.086597 12 H 3.881385 3.404421 2.158041 1.085786 2.150218 13 H 3.404285 2.157192 1.085989 2.155971 3.402727 14 H 2.148282 1.085824 2.158673 3.403319 3.877036 15 H 1.085196 2.153642 3.404520 3.880719 3.406655 16 C 3.830687 4.914435 5.466868 5.112326 4.084024 17 C 3.400776 4.171887 4.706566 4.591032 3.908097 18 C 4.557194 5.110511 5.607383 5.609498 5.116220 19 C 5.758424 6.447274 6.959994 6.852718 6.214538 20 C 6.049427 6.971087 7.513392 7.234105 6.355076 21 C 5.239832 6.324317 6.876700 6.483583 5.433906 22 H 5.837431 7.026533 7.576607 7.079432 5.902775 23 H 7.105656 8.050399 8.593373 8.282219 7.371560 24 H 6.671811 7.244824 7.732547 7.694028 7.163158 25 H 4.762869 5.028486 5.464261 5.647782 5.419038 26 H 2.501217 3.120837 3.642576 3.650797 3.141974 27 H 4.455302 5.749561 6.246872 5.632552 4.301921 11 12 13 14 15 11 H 0.000000 12 H 2.471931 0.000000 13 H 4.298046 2.488428 0.000000 14 H 4.963582 4.304411 2.487559 0.000000 15 H 4.306433 4.966426 4.300157 2.473616 0.000000 16 C 4.248242 5.900280 6.442792 5.595425 3.812544 17 C 4.326863 5.387161 5.562471 4.743930 3.492710 18 C 5.522515 6.316450 6.313267 5.513640 4.581444 19 C 6.464818 7.523254 7.697105 6.858143 5.675456 20 C 6.442937 7.918411 8.369787 7.489340 5.906016 21 C 5.454395 7.206270 7.829783 6.952408 5.112902 22 H 5.786596 7.782140 8.577156 7.699011 5.672950 23 H 7.389236 8.937967 9.447718 8.555360 6.919770 24 H 7.429005 8.318789 8.382365 7.569206 6.577151 25 H 5.937591 6.306294 6.010997 5.293384 4.847207 26 H 3.766404 4.507954 4.496386 3.734702 2.794848 27 H 4.135370 6.365615 7.317586 6.551529 4.415685 16 17 18 19 20 16 C 0.000000 17 C 1.433468 0.000000 18 C 2.433232 1.378970 0.000000 19 C 2.797759 2.414417 1.406952 0.000000 20 C 2.446796 2.830537 2.450984 1.403687 0.000000 21 C 1.436358 2.469800 2.810622 2.401197 1.379528 22 H 2.179109 3.449139 3.895703 3.392006 2.144073 23 H 3.434481 3.914491 3.430042 2.162902 1.084149 24 H 3.883605 3.390502 2.156675 1.085861 2.155050 25 H 3.420954 2.138991 1.084307 2.161359 3.426670 26 H 2.185507 1.080436 2.136065 3.395688 3.910919 27 H 2.102605 3.442976 4.533522 4.702784 3.882098 21 22 23 24 25 21 C 0.000000 22 H 1.085231 0.000000 23 H 2.144181 2.479639 0.000000 24 H 3.381652 4.286381 2.482024 0.000000 25 H 3.894626 4.979793 4.315859 2.476251 0.000000 26 H 3.453125 4.347715 4.994854 4.282656 2.463803 27 H 2.503732 2.210667 4.550450 5.763264 5.514732 26 27 26 H 0.000000 27 H 3.852448 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 0.812520 0.864567 0.891205 2 6 0 -0.671093 0.811011 0.851341 3 1 0 -1.046011 1.187131 1.805223 4 35 0 -0.902686 2.419964 -0.369582 5 6 0 -1.452159 -0.392648 0.406656 6 6 0 -1.710579 -0.698697 -0.936989 7 6 0 -2.418175 -1.853690 -1.266643 8 6 0 -2.877771 -2.709494 -0.261339 9 6 0 -2.635358 -2.401300 1.078328 10 6 0 -1.933849 -1.242515 1.413490 11 1 0 -1.753902 -1.003288 2.458039 12 1 0 -2.999505 -3.054570 1.865453 13 1 0 -3.431869 -3.606320 -0.522204 14 1 0 -2.615715 -2.081132 -2.309841 15 1 0 -1.367672 -0.028833 -1.718877 16 6 0 1.809467 0.028221 0.387785 17 6 0 1.586239 -1.218235 -0.284041 18 6 0 2.661395 -1.965665 -0.716415 19 6 0 3.973691 -1.508108 -0.497245 20 6 0 4.224367 -0.294730 0.162459 21 6 0 3.160688 0.465209 0.603113 22 1 0 3.332563 1.406712 1.114735 23 1 0 5.243340 0.038419 0.323968 24 1 0 4.809625 -2.109676 -0.841375 25 1 0 2.497681 -2.911044 -1.221566 26 1 0 0.579112 -1.575750 -0.442846 27 1 0 1.170068 1.736039 1.434434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5132222 0.3706972 0.2450597 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 1208.4980436981 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= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000034 0.000049 0.000555 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= 14454075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1328 165. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2034 340. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -3112.21370581 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 0.000010783 0.000004453 0.000021060 2 6 -0.000001544 -0.000008017 -0.000012245 3 1 -0.000001016 -0.000012773 -0.000000898 4 35 0.000012992 -0.000014857 -0.000011578 5 6 0.000021047 0.000007386 -0.000000868 6 6 -0.000012255 -0.000000033 0.000008715 7 6 0.000002934 0.000003965 -0.000002123 8 6 0.000002121 -0.000000681 0.000002616 9 6 0.000001541 -0.000004477 -0.000007683 10 6 -0.000004312 -0.000003655 0.000005328 11 1 -0.000000316 -0.000005801 -0.000005604 12 1 -0.000004505 -0.000004423 -0.000000532 13 1 0.000002480 -0.000000572 0.000001372 14 1 0.000005331 0.000003417 0.000003873 15 1 0.000007789 -0.000002398 0.000004136 16 6 -0.000014714 0.000006578 0.000001772 17 6 0.000010475 -0.000001966 -0.000002077 18 6 -0.000002731 0.000007610 -0.000002553 19 6 -0.000003782 0.000004308 0.000001784 20 6 -0.000007288 0.000005350 -0.000001006 21 6 -0.000007051 0.000009339 -0.000004011 22 1 0.000000877 -0.000001585 0.000000941 23 1 -0.000003149 0.000004565 -0.000000381 24 1 -0.000010221 0.000008437 0.000001951 25 1 -0.000005521 0.000006787 0.000002082 26 1 -0.000000872 -0.000003310 0.000000985 27 1 0.000000904 -0.000007647 -0.000005056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021060 RMS 0.000006814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023271 RMS 0.000004577 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= -1.13D-07 DEPred=-3.39D-08 R= 3.35D+00 Trust test= 3.35D+00 RLast= 4.33D-03 DXMaxT set to 1.09D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00953 0.01107 0.01640 0.01684 Eigenvalues --- 0.01906 0.02006 0.02022 0.02055 0.02074 Eigenvalues --- 0.02104 0.02132 0.02137 0.02139 0.02151 Eigenvalues --- 0.02157 0.02160 0.02181 0.02203 0.02216 Eigenvalues --- 0.02353 0.02609 0.03481 0.05094 0.10457 Eigenvalues --- 0.13070 0.13369 0.15078 0.15683 0.15964 Eigenvalues --- 0.15993 0.15997 0.16000 0.16006 0.16010 Eigenvalues --- 0.16071 0.16150 0.16389 0.18026 0.21702 Eigenvalues --- 0.21984 0.22008 0.22063 0.22990 0.23637 Eigenvalues --- 0.24021 0.26555 0.31659 0.34269 0.34869 Eigenvalues --- 0.35059 0.35148 0.35221 0.35236 0.35292 Eigenvalues --- 0.35457 0.35467 0.35534 0.35572 0.36229 Eigenvalues --- 0.36914 0.39729 0.40264 0.41145 0.41861 Eigenvalues --- 0.42273 0.43437 0.44659 0.44817 0.45769 Eigenvalues --- 0.46277 0.46449 0.46943 0.48283 0.60946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.40520535D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81271 -1.49866 0.68594 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00178968 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80646 0.00000 -0.00004 0.00001 -0.00003 2.80643 R2 4.98213 -0.00002 0.00040 -0.00038 0.00002 4.98216 R3 2.63670 0.00001 -0.00002 0.00000 -0.00001 2.63669 R4 2.05486 -0.00000 -0.00003 0.00003 0.00000 2.05486 R5 2.06311 -0.00000 0.00008 -0.00008 -0.00000 2.06311 R6 3.84178 -0.00000 -0.00004 0.00033 0.00029 3.84207 R7 2.83875 0.00000 -0.00003 -0.00011 -0.00014 2.83861 R8 2.64955 0.00001 0.00006 0.00003 0.00009 2.64963 R9 2.65102 0.00000 -0.00001 -0.00001 -0.00002 2.65100 R10 2.63437 -0.00000 -0.00002 -0.00003 -0.00005 2.63432 R11 2.05072 -0.00000 -0.00000 -0.00000 -0.00001 2.05072 R12 2.64174 0.00000 0.00003 0.00000 0.00004 2.64178 R13 2.05191 -0.00000 -0.00001 0.00000 -0.00001 2.05190 R14 2.63781 -0.00000 -0.00001 -0.00001 -0.00002 2.63780 R15 2.05222 -0.00000 0.00000 -0.00000 0.00000 2.05222 R16 2.63698 -0.00000 -0.00001 0.00001 0.00000 2.63698 R17 2.05184 0.00000 0.00000 -0.00000 -0.00000 2.05183 R18 2.05337 0.00000 0.00001 -0.00001 0.00001 2.05338 R19 2.70886 -0.00001 -0.00001 0.00000 -0.00001 2.70885 R20 2.71432 0.00000 0.00007 -0.00005 0.00002 2.71435 R21 2.60588 0.00000 -0.00001 0.00001 0.00000 2.60588 R22 2.04173 0.00000 -0.00000 -0.00001 -0.00001 2.04172 R23 2.65875 -0.00000 -0.00001 -0.00000 -0.00001 2.65874 R24 2.04904 0.00000 0.00001 -0.00001 0.00000 2.04905 R25 2.65258 -0.00000 0.00001 -0.00001 0.00001 2.65259 R26 2.05198 0.00000 -0.00001 0.00001 0.00000 2.05198 R27 2.60693 0.00000 -0.00001 0.00001 0.00000 2.60693 R28 2.04874 0.00000 -0.00001 0.00001 0.00000 2.04875 R29 2.05079 0.00000 0.00001 -0.00002 -0.00001 2.05078 A1 2.32196 0.00000 0.00002 0.00004 0.00007 2.32203 A2 1.95066 0.00000 0.00003 -0.00012 -0.00009 1.95057 A3 2.27304 0.00000 0.00104 -0.00037 0.00067 2.27372 A4 1.55080 -0.00000 -0.00070 -0.00014 -0.00084 1.54996 A5 2.01053 -0.00001 -0.00006 0.00008 0.00002 2.01055 A6 1.88303 -0.00001 -0.00005 0.00002 -0.00003 1.88300 A7 2.16068 0.00002 -0.00009 0.00033 0.00024 2.16092 A8 1.78538 0.00000 0.00017 -0.00018 -0.00000 1.78538 A9 1.93492 -0.00001 -0.00001 0.00006 0.00005 1.93497 A10 1.97918 -0.00001 -0.00017 -0.00006 -0.00023 1.97896 A11 2.15846 0.00001 -0.00006 -0.00003 -0.00008 2.15838 A12 2.03923 0.00000 0.00008 0.00003 0.00012 2.03935 A13 2.08549 -0.00001 -0.00003 -0.00001 -0.00003 2.08545 A14 2.09557 0.00000 0.00001 0.00002 0.00003 2.09560 A15 2.09150 -0.00000 -0.00002 0.00000 -0.00002 2.09149 A16 2.09605 -0.00000 0.00001 -0.00002 -0.00001 2.09604 A17 2.09905 -0.00000 -0.00001 -0.00001 -0.00003 2.09902 A18 2.08642 0.00000 0.00000 0.00002 0.00002 2.08644 A19 2.09769 0.00000 0.00001 -0.00001 0.00001 2.09770 A20 2.09199 0.00000 0.00001 0.00001 0.00002 2.09200 A21 2.09503 0.00000 0.00004 -0.00003 0.00001 2.09505 A22 2.09610 -0.00000 -0.00005 0.00002 -0.00003 2.09607 A23 2.09574 0.00000 -0.00001 0.00001 0.00000 2.09574 A24 2.09979 -0.00000 -0.00007 0.00004 -0.00003 2.09975 A25 2.08760 0.00000 0.00008 -0.00005 0.00003 2.08763 A26 2.09822 0.00000 0.00003 -0.00001 0.00001 2.09823 A27 2.09404 -0.00000 -0.00006 0.00003 -0.00003 2.09401 A28 2.09090 0.00000 0.00003 -0.00002 0.00001 2.09091 A29 2.18835 0.00001 0.00006 -0.00004 0.00002 2.18836 A30 2.02163 -0.00001 -0.00003 0.00002 -0.00001 2.02161 A31 2.07293 -0.00000 -0.00002 0.00002 -0.00001 2.07292 A32 2.09075 -0.00000 -0.00000 -0.00000 -0.00001 2.09075 A33 2.09645 0.00000 0.00003 -0.00003 -0.00001 2.09644 A34 2.09594 -0.00000 -0.00002 0.00003 0.00001 2.09595 A35 2.09683 0.00000 0.00003 -0.00001 0.00002 2.09685 A36 2.09547 -0.00000 -0.00002 0.00002 0.00000 2.09547 A37 2.09087 -0.00000 -0.00001 -0.00001 -0.00002 2.09084 A38 2.11870 -0.00000 0.00000 -0.00000 -0.00000 2.11870 A39 2.08117 -0.00000 -0.00003 0.00002 -0.00001 2.08116 A40 2.08329 0.00000 0.00003 -0.00001 0.00001 2.08331 A41 2.08129 -0.00000 -0.00002 0.00001 -0.00001 2.08128 A42 2.09843 0.00000 0.00006 -0.00004 0.00002 2.09845 A43 2.10346 -0.00000 -0.00004 0.00003 -0.00001 2.10345 A44 2.10582 0.00000 0.00002 -0.00001 0.00001 2.10583 A45 2.07556 -0.00000 -0.00001 -0.00001 -0.00003 2.07554 A46 2.10178 0.00000 -0.00001 0.00003 0.00002 2.10180 D1 2.50053 -0.00000 -0.00167 0.00070 -0.00097 2.49956 D2 0.20037 -0.00001 -0.00151 0.00025 -0.00126 0.19911 D3 -0.63109 -0.00000 -0.00144 0.00038 -0.00106 -0.63215 D4 -2.93125 -0.00001 -0.00128 -0.00007 -0.00135 -2.93261 D5 -0.06356 -0.00001 -0.00039 -0.00073 -0.00111 -0.06468 D6 3.10395 -0.00001 -0.00046 -0.00045 -0.00091 3.10304 D7 -1.26653 -0.00002 -0.00090 -0.00084 -0.00174 -1.26827 D8 1.90099 -0.00002 -0.00097 -0.00056 -0.00154 1.89945 D9 3.06780 -0.00001 -0.00063 -0.00040 -0.00102 3.06677 D10 -0.04788 -0.00001 -0.00069 -0.00012 -0.00082 -0.04869 D11 -1.43930 0.00000 0.00100 0.00117 0.00217 -1.43713 D12 1.69852 0.00000 0.00107 0.00098 0.00205 1.70057 D13 2.56458 -0.00000 0.00119 0.00071 0.00190 2.56648 D14 -0.58079 -0.00000 0.00126 0.00052 0.00178 -0.57900 D15 0.56780 0.00000 0.00108 0.00093 0.00201 0.56981 D16 -2.57757 0.00000 0.00115 0.00074 0.00189 -2.57568 D17 3.11555 0.00000 0.00017 -0.00033 -0.00015 3.11540 D18 -0.03747 0.00000 0.00012 -0.00035 -0.00024 -0.03771 D19 -0.02217 0.00000 0.00011 -0.00014 -0.00003 -0.02220 D20 3.10799 -0.00000 0.00005 -0.00016 -0.00011 3.10787 D21 -3.10966 -0.00000 -0.00024 0.00043 0.00019 -3.10948 D22 0.02319 -0.00000 -0.00003 0.00007 0.00004 0.02324 D23 0.02832 0.00000 -0.00018 0.00025 0.00007 0.02839 D24 -3.12201 -0.00000 0.00003 -0.00011 -0.00007 -3.12208 D25 0.00415 0.00000 -0.00003 0.00005 0.00002 0.00417 D26 3.13889 -0.00000 -0.00001 -0.00000 -0.00002 3.13888 D27 -3.12598 0.00000 0.00003 0.00007 0.00010 -3.12588 D28 0.00876 -0.00000 0.00005 0.00002 0.00007 0.00883 D29 0.00794 -0.00000 0.00003 -0.00007 -0.00004 0.00790 D30 3.13757 -0.00000 0.00011 -0.00012 -0.00002 3.13755 D31 -3.12676 -0.00000 0.00001 -0.00002 -0.00001 -3.12677 D32 0.00287 0.00000 0.00009 -0.00007 0.00002 0.00289 D33 -0.00181 0.00000 -0.00010 0.00018 0.00008 -0.00173 D34 3.12855 -0.00000 -0.00002 0.00002 -0.00000 3.12854 D35 -3.13143 0.00000 -0.00018 0.00023 0.00006 -3.13137 D36 -0.00107 -0.00000 -0.00010 0.00007 -0.00003 -0.00110 D37 -0.01640 -0.00000 0.00017 -0.00027 -0.00010 -0.01650 D38 3.13391 -0.00000 -0.00003 0.00008 0.00005 3.13395 D39 3.13635 0.00000 0.00010 -0.00011 -0.00001 3.13633 D40 0.00347 0.00000 -0.00011 0.00024 0.00013 0.00361 D41 -3.12256 0.00000 -0.00031 0.00052 0.00021 -3.12236 D42 0.00882 -0.00000 -0.00024 0.00013 -0.00011 0.00871 D43 -0.00759 -0.00000 -0.00024 0.00024 -0.00000 -0.00759 D44 3.12379 -0.00000 -0.00016 -0.00015 -0.00032 3.12347 D45 3.12638 -0.00000 0.00039 -0.00042 -0.00003 3.12635 D46 -0.02021 -0.00000 0.00008 -0.00015 -0.00008 -0.02029 D47 0.00890 0.00000 0.00032 -0.00016 0.00016 0.00905 D48 -3.13769 0.00000 0.00001 0.00010 0.00011 -3.13758 D49 0.00187 -0.00000 0.00002 -0.00014 -0.00012 0.00175 D50 3.13735 -0.00000 0.00005 -0.00023 -0.00017 3.13718 D51 -3.12951 0.00000 -0.00005 0.00025 0.00019 -3.12932 D52 0.00597 0.00000 -0.00002 0.00016 0.00014 0.00611 D53 0.00286 0.00000 0.00013 -0.00003 0.00010 0.00295 D54 3.13864 0.00000 0.00005 0.00004 0.00009 3.13873 D55 -3.13264 0.00000 0.00010 0.00005 0.00015 -3.13249 D56 0.00315 0.00000 0.00002 0.00012 0.00014 0.00328 D57 -0.00160 0.00000 -0.00005 0.00011 0.00005 -0.00154 D58 3.13834 -0.00000 -0.00008 0.00002 -0.00006 3.13828 D59 -3.13737 0.00000 0.00003 0.00004 0.00007 -3.13731 D60 0.00257 -0.00000 -0.00000 -0.00004 -0.00005 0.00252 D61 -0.00435 -0.00000 -0.00017 -0.00000 -0.00018 -0.00453 D62 -3.14087 -0.00000 0.00014 -0.00027 -0.00014 -3.14100 D63 3.13890 0.00000 -0.00014 0.00008 -0.00007 3.13884 D64 0.00239 -0.00000 0.00017 -0.00019 -0.00002 0.00236 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006740 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-2.385548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082437 0.052207 0.004822 2 6 0 0.117166 0.107776 1.488473 3 1 0 1.141872 -0.092290 1.807642 4 35 0 0.010105 2.133744 1.621240 5 6 0 -0.867228 -0.600659 2.374741 6 6 0 -2.135813 -0.092833 2.689010 7 6 0 -3.002719 -0.828872 3.495250 8 6 0 -2.611394 -2.073060 3.998419 9 6 0 -1.343958 -2.576044 3.700020 10 6 0 -0.469962 -1.839553 2.899432 11 1 0 0.518256 -2.232152 2.675844 12 1 0 -1.028043 -3.536037 4.096930 13 1 0 -3.288270 -2.641636 4.629239 14 1 0 -3.982171 -0.426331 3.735338 15 1 0 -2.436818 0.879187 2.311893 16 6 0 -0.863630 -0.413587 -0.908843 17 6 0 -2.095695 -1.063004 -0.569594 18 6 0 -2.938637 -1.498750 -1.570162 19 6 0 -2.590275 -1.308821 -2.920000 20 6 0 -1.388369 -0.681512 -3.283661 21 6 0 -0.532305 -0.240739 -2.295749 22 1 0 0.401627 0.247220 -2.555336 23 1 0 -1.137260 -0.547623 -4.329796 24 1 0 -3.263624 -1.660094 -3.696084 25 1 0 -3.869747 -1.994183 -1.318558 26 1 0 -2.358671 -1.219428 0.466603 27 1 0 0.992076 0.454075 -0.435021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485097 0.000000 3 H 2.096053 1.091750 0.000000 4 Br 2.636443 2.033134 2.504170 0.000000 5 C 2.635263 1.502126 2.148610 2.968911 0.000000 6 C 3.485187 2.560751 3.394117 3.271504 1.402126 7 C 4.741052 3.825983 4.535219 4.622349 2.422383 8 C 5.265197 4.301269 4.775978 5.497312 2.801145 9 C 4.753609 3.772097 3.991176 5.323243 2.426064 10 C 3.501809 2.475402 2.615902 4.201348 1.402847 11 H 3.541552 2.654427 2.392004 4.520116 2.161481 12 H 5.554639 4.625248 4.669986 6.273213 3.407087 13 H 6.324847 5.387083 5.838385 6.536940 3.887131 14 H 5.537759 4.705128 5.484835 5.192462 3.403598 15 H 3.514700 2.792119 3.742333 2.835198 2.158125 16 C 1.395274 2.642140 3.391837 3.695082 3.288911 17 C 2.513545 3.240851 4.132236 4.410595 3.223662 18 C 3.743385 4.612386 5.480715 5.663492 4.545279 19 C 4.189316 5.363918 6.144873 6.263872 5.612901 20 C 3.676375 5.065854 5.715826 5.825758 5.682925 21 C 2.399240 3.855335 4.434266 4.612503 4.696295 22 H 2.587339 4.056200 4.438334 4.599571 5.160868 23 H 4.542728 5.987937 6.562767 6.627293 6.710183 24 H 5.274922 6.436982 7.222008 7.306466 6.612112 25 H 4.643146 5.309720 6.205372 6.382432 4.959585 26 H 2.790933 2.989224 3.914413 4.264745 2.499654 27 H 1.087383 2.141313 2.313112 2.830859 3.530473 6 7 8 9 10 6 C 0.000000 7 C 1.394024 0.000000 8 C 2.421163 1.397970 0.000000 9 C 2.795624 2.417857 1.395861 0.000000 10 C 2.422884 2.791296 2.418270 1.395432 0.000000 11 H 3.408950 3.877872 3.401356 2.152915 1.086601 12 H 3.881371 3.404424 2.158009 1.085783 2.150236 13 H 3.404268 2.157217 1.085989 2.155945 3.402709 14 H 2.148269 1.085821 2.158694 3.403334 3.877054 15 H 1.085194 2.153611 3.404499 3.880704 3.406651 16 C 3.829605 4.913675 5.467152 5.113566 4.085500 17 C 3.400197 4.171387 4.706686 4.591732 3.908986 18 C 4.556498 5.109916 5.607674 5.610560 5.117399 19 C 5.757269 6.446386 6.960533 6.854475 6.216365 20 C 6.047976 6.970042 7.514046 7.236230 6.357293 21 C 5.238409 6.323331 6.877250 6.485498 5.435991 22 H 5.835872 7.025464 7.577183 7.081481 5.904980 23 H 7.104054 8.049248 8.594138 8.284635 7.374016 24 H 6.670659 7.243914 7.733131 7.695872 7.165025 25 H 4.762589 5.028164 5.464422 5.648389 5.419768 26 H 2.501595 3.120903 3.642291 3.650348 3.141725 27 H 4.454477 5.749032 6.247143 5.633582 4.303122 11 12 13 14 15 11 H 0.000000 12 H 2.471972 0.000000 13 H 4.298031 2.488358 0.000000 14 H 4.963603 4.304403 2.487596 0.000000 15 H 4.306432 4.966408 4.300146 2.473598 0.000000 16 C 4.250502 5.902075 6.443092 5.594093 3.810424 17 C 4.328107 5.388155 5.562569 4.743056 3.491624 18 C 5.524179 6.317977 6.313557 5.512474 4.580039 19 C 6.467532 7.525846 7.697701 6.856361 5.673062 20 C 6.446348 7.921570 8.370525 7.487274 5.902987 21 C 5.457668 7.209098 7.830396 6.950542 5.109968 22 H 5.790176 7.785219 8.577817 7.697008 5.669751 23 H 7.393062 8.941603 9.448600 8.553047 6.916407 24 H 7.431779 8.321542 8.383021 7.567332 6.574751 25 H 5.938556 6.307147 6.011122 5.292698 4.846619 26 H 3.766042 4.507385 4.496039 3.734887 2.795602 27 H 4.137367 6.367139 7.317890 6.550583 4.414020 16 17 18 19 20 16 C 0.000000 17 C 1.433464 0.000000 18 C 2.433223 1.378971 0.000000 19 C 2.797767 2.414424 1.406944 0.000000 20 C 2.446813 2.830549 2.450977 1.403690 0.000000 21 C 1.436371 2.469802 2.810605 2.401194 1.379528 22 H 2.179101 3.449127 3.895683 3.392008 2.144081 23 H 3.434496 3.914504 3.430041 2.162915 1.084150 24 H 3.883615 3.390504 2.156663 1.085863 2.155063 25 H 3.420949 2.138995 1.084308 2.161339 3.426656 26 H 2.185493 1.080430 2.136069 3.395690 3.910923 27 H 2.102615 3.442959 4.533495 4.702782 3.882116 21 22 23 24 25 21 C 0.000000 22 H 1.085227 0.000000 23 H 2.144178 2.479648 0.000000 24 H 3.381658 4.286399 2.482057 0.000000 25 H 3.894610 4.979773 4.315852 2.476214 0.000000 26 H 3.453120 4.347692 4.994859 4.282650 2.463816 27 H 2.503760 2.210692 4.550467 5.763265 5.514701 26 27 26 H 0.000000 27 H 3.852408 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 0.812524 0.864824 0.890679 2 6 0 -0.671063 0.810727 0.851227 3 1 0 -1.045816 1.186655 1.805247 4 35 0 -0.903424 2.419865 -0.369559 5 6 0 -1.452075 -0.392831 0.406426 6 6 0 -1.708756 -0.699706 -0.937412 7 6 0 -2.416283 -1.854645 -1.267297 8 6 0 -2.877590 -2.709613 -0.262038 9 6 0 -2.636903 -2.400639 1.077751 10 6 0 -1.935498 -1.241854 1.413126 11 1 0 -1.756853 -1.002027 2.457765 12 1 0 -3.002400 -3.053275 1.864772 13 1 0 -3.431654 -3.606417 -0.523052 14 1 0 -2.612470 -2.082704 -2.310612 15 1 0 -1.364598 -0.030437 -1.719256 16 6 0 1.809693 0.028420 0.387814 17 6 0 1.586897 -1.219355 -0.281691 18 6 0 2.662298 -1.966758 -0.713506 19 6 0 3.974411 -1.507829 -0.496173 20 6 0 4.224682 -0.293113 0.161226 21 6 0 3.160764 0.466742 0.601452 22 1 0 3.332297 1.409203 1.111414 23 1 0 5.243523 0.041081 0.321406 24 1 0 4.810524 -2.109373 -0.839913 25 1 0 2.498930 -2.913208 -1.216762 26 1 0 0.579930 -1.577997 -0.438919 27 1 0 1.169817 1.736986 1.432969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5132598 0.3706563 0.2450155 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 1208.4700362451 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= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000099 -0.000079 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1432 491. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 154. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1480 506. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -3112.21370548 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.000008991 0.000010840 0.000021549 2 6 0.000014199 0.000001695 -0.000011186 3 1 0.000004489 -0.000008733 0.000004157 4 35 0.000008356 -0.000018198 -0.000004889 5 6 -0.000013867 0.000000570 0.000001427 6 6 0.000008027 0.000001836 -0.000002276 7 6 0.000009222 -0.000003399 0.000004737 8 6 -0.000002649 -0.000000460 -0.000001629 9 6 -0.000000006 -0.000002091 0.000005929 10 6 0.000003378 -0.000008420 -0.000010217 11 1 -0.000001833 -0.000007393 -0.000002847 12 1 -0.000001410 -0.000005808 -0.000002881 13 1 0.000000445 0.000001031 0.000000621 14 1 0.000004161 0.000003712 0.000004259 15 1 0.000005836 0.000002271 -0.000000417 16 6 -0.000011112 0.000004067 -0.000010482 17 6 0.000011611 0.000001585 0.000001857 18 6 -0.000009971 0.000003674 0.000000122 19 6 -0.000006152 0.000011080 -0.000000595 20 6 -0.000002891 0.000004459 0.000000527 21 6 -0.000005091 -0.000003956 0.000001196 22 1 0.000000800 0.000001460 -0.000002365 23 1 -0.000005082 0.000004778 0.000000285 24 1 -0.000007356 0.000007625 0.000001861 25 1 -0.000004405 0.000009007 0.000003861 26 1 -0.000004314 0.000000463 0.000005041 27 1 -0.000003378 -0.000011694 -0.000007645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021549 RMS 0.000006694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011179 RMS 0.000003050 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= 3.31D-07 DEPred=-2.39D-08 R=-1.39D+01 Trust test=-1.39D+01 RLast= 6.33D-03 DXMaxT set to 5.46D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00676 0.01055 0.01658 0.01699 Eigenvalues --- 0.01909 0.02001 0.02025 0.02056 0.02078 Eigenvalues --- 0.02108 0.02135 0.02139 0.02141 0.02155 Eigenvalues --- 0.02157 0.02167 0.02192 0.02210 0.02265 Eigenvalues --- 0.02361 0.02566 0.03245 0.04988 0.10293 Eigenvalues --- 0.13241 0.13358 0.15350 0.15685 0.15977 Eigenvalues --- 0.15992 0.16000 0.16004 0.16008 0.16019 Eigenvalues --- 0.16070 0.16147 0.16402 0.18700 0.21865 Eigenvalues --- 0.22001 0.22020 0.22397 0.23030 0.23835 Eigenvalues --- 0.24061 0.27156 0.31733 0.34588 0.34872 Eigenvalues --- 0.35069 0.35155 0.35233 0.35270 0.35292 Eigenvalues --- 0.35467 0.35478 0.35545 0.35566 0.36244 Eigenvalues --- 0.37576 0.39902 0.40668 0.41137 0.42226 Eigenvalues --- 0.42690 0.43503 0.44715 0.44818 0.45753 Eigenvalues --- 0.46258 0.46492 0.47486 0.48297 0.62713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.12979417D-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. 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 DidBck=T Rises=T En-DIIS coefs: 0.78304 0.00000 0.00000 0.21696 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066785 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80643 -0.00001 -0.00002 -0.00002 -0.00005 2.80638 R2 4.98216 -0.00001 0.00056 -0.00094 -0.00039 4.98177 R3 2.63669 0.00000 -0.00001 0.00005 0.00004 2.63673 R4 2.05486 -0.00000 -0.00001 -0.00001 -0.00002 2.05484 R5 2.06311 0.00000 0.00003 -0.00003 0.00000 2.06311 R6 3.84207 -0.00001 -0.00017 0.00021 0.00005 3.84211 R7 2.83861 0.00001 0.00007 -0.00010 -0.00003 2.83858 R8 2.64963 -0.00000 -0.00002 0.00004 0.00002 2.64965 R9 2.65100 0.00000 0.00001 -0.00001 0.00000 2.65100 R10 2.63432 0.00000 -0.00000 -0.00000 -0.00001 2.63432 R11 2.05072 0.00000 0.00001 -0.00000 0.00000 2.05072 R12 2.64178 -0.00000 0.00000 0.00001 0.00001 2.64179 R13 2.05190 0.00000 0.00001 -0.00001 0.00000 2.05190 R14 2.63780 0.00000 0.00000 -0.00001 -0.00000 2.63779 R15 2.05222 -0.00000 -0.00000 0.00000 -0.00000 2.05222 R16 2.63698 0.00000 0.00001 -0.00001 0.00000 2.63699 R17 2.05183 0.00000 0.00000 -0.00000 0.00000 2.05184 R18 2.05338 -0.00000 -0.00000 0.00001 0.00000 2.05338 R19 2.70885 -0.00000 -0.00000 -0.00003 -0.00003 2.70883 R20 2.71435 -0.00000 0.00001 -0.00002 -0.00000 2.71434 R21 2.60588 0.00000 0.00001 0.00001 0.00001 2.60589 R22 2.04172 0.00001 0.00001 -0.00000 0.00000 2.04172 R23 2.65874 0.00000 0.00001 -0.00001 -0.00000 2.65874 R24 2.04905 -0.00000 -0.00000 0.00000 -0.00000 2.04904 R25 2.65259 0.00000 0.00001 -0.00002 -0.00000 2.65259 R26 2.05198 0.00000 -0.00000 -0.00000 -0.00000 2.05198 R27 2.60693 -0.00000 -0.00001 0.00002 0.00000 2.60693 R28 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R29 2.05078 0.00000 0.00001 -0.00001 0.00001 2.05079 A1 2.32203 -0.00001 0.00002 -0.00002 -0.00000 2.32202 A2 1.95057 0.00001 0.00009 -0.00005 0.00004 1.95061 A3 2.27372 -0.00000 0.00083 -0.00090 -0.00007 2.27365 A4 1.54996 0.00001 -0.00031 0.00026 -0.00005 1.54990 A5 2.01055 -0.00000 -0.00010 0.00007 -0.00004 2.01051 A6 1.88300 0.00001 -0.00002 0.00013 0.00011 1.88311 A7 2.16092 -0.00001 -0.00012 0.00019 0.00007 2.16098 A8 1.78538 -0.00000 0.00003 -0.00000 0.00003 1.78541 A9 1.93497 -0.00000 -0.00006 0.00007 0.00001 1.93498 A10 1.97896 0.00000 -0.00010 0.00004 -0.00006 1.97890 A11 2.15838 0.00000 0.00000 0.00001 0.00001 2.15839 A12 2.03935 -0.00000 -0.00002 0.00001 -0.00001 2.03934 A13 2.08545 0.00000 0.00002 -0.00002 -0.00000 2.08545 A14 2.09560 -0.00000 -0.00003 0.00002 -0.00001 2.09559 A15 2.09149 0.00000 0.00000 0.00001 0.00001 2.09149 A16 2.09604 0.00000 0.00003 -0.00003 -0.00000 2.09604 A17 2.09902 0.00000 0.00003 -0.00002 0.00001 2.09903 A18 2.08644 -0.00000 -0.00001 0.00001 -0.00000 2.08644 A19 2.09770 -0.00000 -0.00002 0.00001 -0.00001 2.09770 A20 2.09200 -0.00000 -0.00000 0.00001 0.00000 2.09200 A21 2.09505 0.00000 -0.00001 0.00001 0.00001 2.09505 A22 2.09607 0.00000 0.00001 -0.00002 -0.00001 2.09607 A23 2.09574 -0.00000 -0.00002 0.00001 -0.00001 2.09573 A24 2.09975 0.00000 0.00002 -0.00002 -0.00001 2.09975 A25 2.08763 0.00000 0.00001 0.00001 0.00001 2.08765 A26 2.09823 -0.00000 0.00001 -0.00000 0.00001 2.09824 A27 2.09401 0.00000 0.00000 -0.00001 -0.00001 2.09401 A28 2.09091 -0.00000 -0.00001 0.00001 -0.00000 2.09090 A29 2.18836 -0.00001 0.00001 -0.00001 -0.00000 2.18836 A30 2.02161 0.00000 -0.00000 0.00000 0.00000 2.02161 A31 2.07292 0.00000 -0.00001 0.00001 0.00000 2.07292 A32 2.09075 -0.00000 0.00001 -0.00002 -0.00000 2.09074 A33 2.09644 0.00000 0.00003 -0.00000 0.00002 2.09646 A34 2.09595 -0.00000 -0.00004 0.00002 -0.00002 2.09593 A35 2.09685 -0.00000 -0.00002 0.00002 0.00001 2.09686 A36 2.09547 -0.00000 -0.00001 -0.00000 -0.00002 2.09545 A37 2.09084 0.00000 0.00003 -0.00002 0.00001 2.09085 A38 2.11870 0.00000 0.00001 -0.00001 -0.00001 2.11869 A39 2.08116 -0.00000 -0.00002 0.00001 -0.00000 2.08116 A40 2.08331 0.00000 0.00001 -0.00000 0.00001 2.08332 A41 2.08128 -0.00000 0.00000 -0.00001 -0.00000 2.08128 A42 2.09845 0.00000 0.00001 0.00000 0.00002 2.09846 A43 2.10345 -0.00000 -0.00001 0.00000 -0.00001 2.10344 A44 2.10583 -0.00000 -0.00000 0.00001 0.00001 2.10584 A45 2.07554 0.00000 0.00000 -0.00001 -0.00000 2.07554 A46 2.10180 -0.00000 -0.00000 -0.00000 -0.00001 2.10180 D1 2.49956 -0.00000 -0.00120 0.00123 0.00003 2.49959 D2 0.19911 -0.00000 -0.00097 0.00078 -0.00019 0.19892 D3 -0.63215 -0.00000 -0.00088 0.00087 -0.00001 -0.63216 D4 -2.93261 -0.00000 -0.00064 0.00042 -0.00022 -2.93283 D5 -0.06468 -0.00001 0.00047 -0.00098 -0.00051 -0.06518 D6 3.10304 -0.00001 0.00036 -0.00080 -0.00043 3.10261 D7 -1.26827 0.00000 0.00024 -0.00089 -0.00065 -1.26892 D8 1.89945 0.00000 0.00013 -0.00070 -0.00058 1.89887 D9 3.06677 -0.00000 0.00014 -0.00061 -0.00047 3.06631 D10 -0.04869 -0.00000 0.00003 -0.00042 -0.00039 -0.04909 D11 -1.43713 0.00001 0.00013 0.00061 0.00074 -1.43638 D12 1.70057 0.00001 0.00021 0.00059 0.00080 1.70137 D13 2.56648 -0.00000 0.00036 0.00013 0.00048 2.56697 D14 -0.57900 -0.00000 0.00044 0.00010 0.00054 -0.57846 D15 0.56981 -0.00000 0.00042 0.00006 0.00048 0.57029 D16 -2.57568 -0.00000 0.00050 0.00004 0.00054 -2.57514 D17 3.11540 0.00000 0.00012 -0.00002 0.00010 3.11550 D18 -0.03771 0.00000 0.00018 -0.00011 0.00008 -0.03763 D19 -0.02220 0.00000 0.00004 0.00000 0.00004 -0.02216 D20 3.10787 0.00000 0.00010 -0.00009 0.00001 3.10789 D21 -3.10948 -0.00000 -0.00014 -0.00000 -0.00015 -3.10963 D22 0.02324 -0.00000 -0.00008 0.00003 -0.00006 0.02318 D23 0.02839 -0.00000 -0.00007 -0.00002 -0.00009 0.02830 D24 -3.12208 0.00000 -0.00001 0.00001 0.00000 -3.12208 D25 0.00417 -0.00000 0.00001 -0.00002 -0.00001 0.00416 D26 3.13888 -0.00000 0.00001 -0.00002 -0.00001 3.13887 D27 -3.12588 -0.00000 -0.00005 0.00007 0.00002 -3.12586 D28 0.00883 -0.00000 -0.00005 0.00007 0.00002 0.00885 D29 0.00790 0.00000 -0.00004 0.00006 0.00002 0.00792 D30 3.13755 -0.00000 -0.00003 0.00002 -0.00001 3.13755 D31 -3.12677 0.00000 -0.00003 0.00006 0.00003 -3.12674 D32 0.00289 -0.00000 -0.00002 0.00002 -0.00000 0.00288 D33 -0.00173 -0.00000 0.00001 -0.00008 -0.00007 -0.00180 D34 3.12854 -0.00000 0.00002 -0.00004 -0.00002 3.12853 D35 -3.13137 -0.00000 -0.00000 -0.00004 -0.00004 -3.13142 D36 -0.00110 0.00000 0.00001 -0.00000 0.00001 -0.00109 D37 -0.01650 0.00000 0.00005 0.00006 0.00011 -0.01639 D38 3.13395 -0.00000 -0.00002 0.00003 0.00002 3.13397 D39 3.13633 0.00000 0.00003 0.00002 0.00005 3.13639 D40 0.00361 -0.00000 -0.00003 -0.00001 -0.00004 0.00357 D41 -3.12236 -0.00000 -0.00013 0.00012 -0.00001 -3.12237 D42 0.00871 -0.00000 -0.00006 0.00000 -0.00005 0.00866 D43 -0.00759 -0.00000 -0.00002 -0.00007 -0.00009 -0.00768 D44 3.12347 -0.00000 0.00006 -0.00019 -0.00013 3.12334 D45 3.12635 0.00000 0.00010 -0.00003 0.00007 3.12642 D46 -0.02029 -0.00000 0.00005 -0.00010 -0.00005 -0.02033 D47 0.00905 0.00000 -0.00000 0.00014 0.00014 0.00919 D48 -3.13758 -0.00000 -0.00005 0.00007 0.00002 -3.13756 D49 0.00175 0.00000 0.00003 -0.00005 -0.00002 0.00173 D50 3.13718 0.00000 0.00002 -0.00005 -0.00002 3.13716 D51 -3.12932 -0.00000 -0.00005 0.00007 0.00002 -3.12930 D52 0.00611 -0.00000 -0.00005 0.00007 0.00002 0.00613 D53 0.00295 0.00000 -0.00002 0.00010 0.00008 0.00304 D54 3.13873 -0.00000 -0.00002 0.00002 0.00001 3.13873 D55 -3.13249 0.00000 -0.00001 0.00010 0.00009 -3.13240 D56 0.00328 -0.00000 -0.00001 0.00002 0.00001 0.00329 D57 -0.00154 -0.00000 -0.00001 -0.00003 -0.00004 -0.00158 D58 3.13828 -0.00000 0.00001 -0.00005 -0.00004 3.13824 D59 -3.13731 0.00000 -0.00000 0.00005 0.00004 -3.13727 D60 0.00252 0.00000 0.00001 0.00003 0.00003 0.00255 D61 -0.00453 -0.00000 0.00002 -0.00009 -0.00008 -0.00460 D62 -3.14100 0.00000 0.00006 -0.00002 0.00004 -3.14096 D63 3.13884 -0.00000 0.00000 -0.00007 -0.00007 3.13877 D64 0.00236 0.00000 0.00005 0.00000 0.00005 0.00241 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-9.069072D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082581 0.051862 0.004769 2 6 0 0.117364 0.107268 1.488400 3 1 0 1.142031 -0.092912 1.807628 4 35 0 0.010513 2.133282 1.621015 5 6 0 -0.867166 -0.600914 2.374691 6 6 0 -2.135914 -0.093136 2.688413 7 6 0 -3.002873 -0.828914 3.494828 8 6 0 -2.611460 -2.072789 3.998717 9 6 0 -1.343867 -2.575707 3.700883 10 6 0 -0.469837 -1.839500 2.900069 11 1 0 0.518500 -2.232048 2.676907 12 1 0 -1.027887 -3.535441 4.098369 13 1 0 -3.288380 -2.641157 4.629677 14 1 0 -3.982445 -0.426415 3.734496 15 1 0 -2.436994 0.878653 2.310755 16 6 0 -0.863589 -0.413732 -0.908926 17 6 0 -2.095432 -1.063559 -0.569714 18 6 0 -2.938497 -1.499024 -1.570310 19 6 0 -2.590479 -1.308386 -2.920135 20 6 0 -1.388746 -0.680726 -3.283760 21 6 0 -0.532544 -0.240279 -2.295821 22 1 0 0.401242 0.247979 -2.555383 23 1 0 -1.137862 -0.546314 -4.329883 24 1 0 -3.263925 -1.659442 -3.696233 25 1 0 -3.869435 -1.994785 -1.318721 26 1 0 -2.358159 -1.220557 0.466461 27 1 0 0.992214 0.453693 -0.435098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485073 0.000000 3 H 2.096114 1.091752 0.000000 4 Br 2.636238 2.033158 2.504216 0.000000 5 C 2.635274 1.502110 2.148604 2.968868 0.000000 6 C 3.484923 2.560752 3.394217 3.271609 1.402134 7 C 4.740918 3.825973 4.535259 4.622367 2.422382 8 C 5.265322 4.301257 4.775927 5.497203 2.801149 9 C 4.753960 3.772086 3.991037 5.323042 2.426074 10 C 3.502168 2.475383 2.615744 4.201156 1.402850 11 H 3.542117 2.654404 2.391723 4.519852 2.161481 12 H 5.555128 4.625242 4.669801 6.272955 3.407102 13 H 6.324990 5.387072 5.838326 6.536819 3.887135 14 H 5.537512 4.705124 5.484915 5.192548 3.403598 15 H 3.514173 2.792140 3.742525 2.835511 2.158140 16 C 1.395297 2.642136 3.391917 3.694852 3.288950 17 C 2.513551 3.240855 4.132201 4.410679 3.223694 18 C 3.743398 4.612393 5.480723 5.663467 4.545332 19 C 4.189342 5.363924 6.144978 6.263568 5.612977 20 C 3.676400 5.065849 5.715995 5.825237 5.683000 21 C 2.399258 3.855321 4.434435 4.611974 4.696351 22 H 2.587351 4.056177 4.438563 4.598840 5.160922 23 H 4.542742 5.987920 6.562966 6.626627 6.710259 24 H 5.274948 6.436987 7.222115 7.306149 6.612190 25 H 4.643148 5.309720 6.205318 6.382553 4.959616 26 H 2.790954 2.989263 3.914287 4.265189 2.499672 27 H 1.087375 2.141313 2.313232 2.830610 3.530497 6 7 8 9 10 6 C 0.000000 7 C 1.394020 0.000000 8 C 2.421170 1.397974 0.000000 9 C 2.795638 2.417859 1.395859 0.000000 10 C 2.422891 2.791289 2.418264 1.395433 0.000000 11 H 3.408957 3.877866 3.401351 2.152915 1.086602 12 H 3.881387 3.404426 2.158005 1.085784 2.150246 13 H 3.404275 2.157225 1.085989 2.155938 3.402702 14 H 2.148264 1.085821 2.158694 3.403333 3.877047 15 H 1.085195 2.153609 3.404506 3.880720 3.406663 16 C 3.829156 4.913447 5.467401 5.114210 4.086110 17 C 3.399816 4.171212 4.706951 4.592325 3.909481 18 C 4.556026 5.109678 5.608049 5.611378 5.118055 19 C 5.756672 6.446062 6.960981 6.855511 6.217232 20 C 6.047344 6.969693 7.514475 7.237280 6.358215 21 C 5.237846 6.323024 6.877586 6.486365 5.436792 22 H 5.835316 7.025151 7.577503 7.082336 5.905785 23 H 7.103376 8.048865 8.594602 8.285776 7.375011 24 H 6.670039 7.243568 7.733616 7.696979 7.165929 25 H 4.762193 5.027965 5.464772 5.649105 5.420292 26 H 2.501507 3.120904 3.642429 3.650576 3.141862 27 H 4.454271 5.748923 6.247263 5.633905 4.303448 11 12 13 14 15 11 H 0.000000 12 H 2.471983 0.000000 13 H 4.298024 2.488345 0.000000 14 H 4.963598 4.304400 2.487600 0.000000 15 H 4.306445 4.966424 4.300153 2.473592 0.000000 16 C 4.251428 5.902971 6.443380 5.593638 3.809489 17 C 4.328806 5.388957 5.562877 4.742678 3.490839 18 C 5.525125 6.319125 6.314010 5.511922 4.579031 19 C 6.468832 7.527341 7.698247 6.855622 5.671764 20 C 6.447771 7.923096 8.371044 7.486512 5.901618 21 C 5.458925 7.210348 7.830796 6.949905 5.108765 22 H 5.791472 7.786468 8.578199 7.696369 5.668565 23 H 7.394615 8.943288 9.449169 8.552206 6.914937 24 H 7.433137 8.323164 8.383623 7.566528 6.573404 25 H 5.939303 6.308160 6.011560 5.292216 4.845785 26 H 3.766212 4.507668 4.496196 3.734838 2.795410 27 H 4.137896 6.367599 7.318027 6.550369 4.413589 16 17 18 19 20 16 C 0.000000 17 C 1.433449 0.000000 18 C 2.433213 1.378977 0.000000 19 C 2.797770 2.414433 1.406942 0.000000 20 C 2.446817 2.830550 2.450969 1.403689 0.000000 21 C 1.436368 2.469788 2.810590 2.401191 1.379529 22 H 2.179101 3.449115 3.895670 3.392007 2.144082 23 H 3.434494 3.914505 3.430041 2.162924 1.084150 24 H 3.883617 3.390512 2.156661 1.085862 2.155067 25 H 3.420932 2.138990 1.084308 2.161342 3.426653 26 H 2.185497 1.080432 2.136065 3.395692 3.910926 27 H 2.102604 3.442925 4.533464 4.702767 3.882107 21 22 23 24 25 21 C 0.000000 22 H 1.085230 0.000000 23 H 2.144172 2.479636 0.000000 24 H 3.381659 4.286402 2.482078 0.000000 25 H 3.894594 4.979760 4.315861 2.476219 0.000000 26 H 3.453117 4.347693 4.994862 4.282646 2.463790 27 H 2.503752 2.210695 4.550449 5.763250 5.514659 26 27 26 H 0.000000 27 H 3.852392 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 0.812619 0.864625 0.890789 2 6 0 -0.670952 0.810789 0.851275 3 1 0 -1.045794 1.186867 1.805204 4 35 0 -0.902605 2.419924 -0.369690 5 6 0 -1.452231 -0.392525 0.406337 6 6 0 -1.708244 -0.699672 -0.937575 7 6 0 -2.416198 -1.854323 -1.267536 8 6 0 -2.878598 -2.708736 -0.262302 9 6 0 -2.638598 -2.399477 1.077542 10 6 0 -1.936710 -1.241003 1.412991 11 1 0 -1.758586 -1.000953 2.457669 12 1 0 -3.004959 -3.051670 1.864530 13 1 0 -3.432998 -3.605314 -0.523381 14 1 0 -2.611869 -2.082595 -2.310902 15 1 0 -1.363253 -0.030825 -1.719415 16 6 0 1.809674 0.027989 0.388021 17 6 0 1.586703 -1.220069 -0.280868 18 6 0 2.661997 -1.967655 -0.712651 19 6 0 3.974168 -1.508618 -0.495903 20 6 0 4.224608 -0.293649 0.160964 21 6 0 3.160801 0.466358 0.601196 22 1 0 3.332467 1.409036 1.110718 23 1 0 5.243485 0.040626 0.320746 24 1 0 4.810186 -2.110309 -0.839616 25 1 0 2.498483 -2.914334 -1.215428 26 1 0 0.579702 -1.578824 -0.437642 27 1 0 1.170081 1.736767 1.432982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5133015 0.3706463 0.2450159 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 1208.4771741587 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= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000056 0.000131 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1432 491. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2032 339. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -3112.21370533 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 0.000000407 -0.000001789 0.000003949 2 6 0.000011769 0.000000784 -0.000006588 3 1 0.000002279 -0.000007567 -0.000000880 4 35 0.000007389 -0.000009986 0.000000721 5 6 -0.000012238 -0.000006427 0.000004594 6 6 0.000012643 0.000001219 -0.000001357 7 6 0.000006178 -0.000004230 0.000003022 8 6 -0.000000350 0.000002599 0.000001129 9 6 -0.000004020 -0.000006166 -0.000001376 10 6 0.000006786 -0.000002933 -0.000002818 11 1 -0.000002819 -0.000008225 -0.000003244 12 1 -0.000000908 -0.000004919 -0.000004156 13 1 -0.000000043 0.000002229 0.000000956 14 1 0.000004015 0.000003495 0.000003721 15 1 0.000006607 0.000003096 0.000001344 16 6 0.000000944 0.000003113 -0.000006024 17 6 0.000001658 0.000004783 0.000001499 18 6 -0.000009130 0.000004276 0.000000678 19 6 -0.000005048 0.000005227 0.000000686 20 6 -0.000002288 0.000005680 0.000002041 21 6 -0.000004053 0.000000354 0.000002726 22 1 0.000000050 -0.000001331 -0.000001639 23 1 -0.000006200 0.000004062 0.000000136 24 1 -0.000008073 0.000009397 0.000001422 25 1 -0.000004936 0.000008833 0.000002608 26 1 -0.000001866 0.000001167 0.000002572 27 1 0.000001247 -0.000006736 -0.000005723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012643 RMS 0.000004881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007635 RMS 0.000001825 Search for a local minimum. Step number 17 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 17 DE= 1.56D-07 DEPred=-9.07D-09 R=-1.72D+01 Trust test=-1.72D+01 RLast= 2.06D-03 DXMaxT set to 2.73D-01 ITU= -1 -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00601 0.01066 0.01647 0.01697 Eigenvalues --- 0.01911 0.01994 0.02024 0.02057 0.02077 Eigenvalues --- 0.02109 0.02137 0.02139 0.02143 0.02156 Eigenvalues --- 0.02159 0.02174 0.02204 0.02218 0.02328 Eigenvalues --- 0.02370 0.02445 0.03173 0.04854 0.10129 Eigenvalues --- 0.12070 0.13278 0.14935 0.15773 0.15974 Eigenvalues --- 0.15990 0.15997 0.16001 0.16005 0.16013 Eigenvalues --- 0.16074 0.16132 0.16215 0.18393 0.21946 Eigenvalues --- 0.22007 0.22029 0.22153 0.23011 0.23742 Eigenvalues --- 0.24098 0.26792 0.31704 0.34518 0.34885 Eigenvalues --- 0.35068 0.35160 0.35234 0.35250 0.35293 Eigenvalues --- 0.35466 0.35468 0.35538 0.35568 0.36209 Eigenvalues --- 0.37026 0.39710 0.40315 0.41163 0.42077 Eigenvalues --- 0.42504 0.43461 0.44687 0.44887 0.45856 Eigenvalues --- 0.46255 0.46497 0.47034 0.48292 0.61837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.41905162D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 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 DidBck=F Rises=T RFO-DIIS coefs: 1.23265 -0.23265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80638 -0.00000 -0.00001 0.00000 -0.00001 2.80637 R2 4.98177 -0.00000 -0.00009 0.00001 -0.00008 4.98169 R3 2.63673 -0.00000 0.00001 -0.00001 -0.00000 2.63673 R4 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R5 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 R6 3.84211 -0.00000 0.00001 -0.00001 -0.00000 3.84211 R7 2.83858 0.00001 -0.00001 0.00002 0.00002 2.83859 R8 2.64965 -0.00001 0.00000 -0.00001 -0.00001 2.64964 R9 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R10 2.63432 0.00000 -0.00000 0.00000 0.00000 2.63432 R11 2.05072 0.00000 0.00000 0.00000 0.00000 2.05073 R12 2.64179 -0.00000 0.00000 -0.00001 -0.00001 2.64178 R13 2.05190 0.00000 0.00000 0.00000 0.00000 2.05191 R14 2.63779 0.00000 -0.00000 0.00000 0.00000 2.63779 R15 2.05222 -0.00000 -0.00000 -0.00000 -0.00000 2.05222 R16 2.63699 0.00000 0.00000 0.00001 0.00001 2.63699 R17 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R18 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 R19 2.70883 0.00000 -0.00001 0.00000 -0.00000 2.70883 R20 2.71434 -0.00000 -0.00000 -0.00001 -0.00001 2.71433 R21 2.60589 0.00000 0.00000 0.00000 0.00001 2.60590 R22 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R23 2.65874 0.00000 -0.00000 -0.00000 -0.00000 2.65874 R24 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R25 2.65259 0.00000 -0.00000 0.00000 0.00000 2.65259 R26 2.05198 0.00000 -0.00000 0.00000 0.00000 2.05198 R27 2.60693 -0.00000 0.00000 -0.00000 -0.00000 2.60693 R28 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R29 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 A1 2.32202 -0.00000 -0.00000 -0.00001 -0.00001 2.32202 A2 1.95061 0.00000 0.00001 0.00002 0.00002 1.95064 A3 2.27365 -0.00000 -0.00002 -0.00000 -0.00002 2.27363 A4 1.54990 0.00000 -0.00001 0.00000 -0.00001 1.54989 A5 2.01051 -0.00000 -0.00001 -0.00001 -0.00002 2.01050 A6 1.88311 0.00000 0.00003 0.00001 0.00004 1.88314 A7 2.16098 -0.00000 0.00002 -0.00001 0.00000 2.16098 A8 1.78541 0.00000 0.00001 0.00001 0.00002 1.78543 A9 1.93498 0.00000 0.00000 0.00001 0.00001 1.93499 A10 1.97890 -0.00000 -0.00001 -0.00002 -0.00003 1.97887 A11 2.15839 -0.00001 0.00000 -0.00002 -0.00002 2.15837 A12 2.03934 0.00000 -0.00000 0.00002 0.00001 2.03935 A13 2.08545 0.00000 -0.00000 0.00001 0.00001 2.08546 A14 2.09559 -0.00000 -0.00000 -0.00000 -0.00001 2.09559 A15 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09150 A16 2.09604 0.00000 -0.00000 0.00001 0.00001 2.09605 A17 2.09903 0.00000 0.00000 0.00000 0.00001 2.09904 A18 2.08644 -0.00000 -0.00000 0.00000 -0.00000 2.08644 A19 2.09770 -0.00000 -0.00000 -0.00000 -0.00001 2.09769 A20 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A21 2.09505 -0.00000 0.00000 -0.00001 -0.00001 2.09505 A22 2.09607 0.00000 -0.00000 0.00001 0.00001 2.09607 A23 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A24 2.09975 0.00000 -0.00000 0.00001 0.00001 2.09976 A25 2.08765 -0.00000 0.00000 -0.00001 -0.00001 2.08764 A26 2.09824 -0.00000 0.00000 -0.00001 -0.00000 2.09824 A27 2.09401 0.00000 -0.00000 0.00001 0.00001 2.09401 A28 2.09090 -0.00000 -0.00000 -0.00001 -0.00001 2.09090 A29 2.18836 -0.00000 -0.00000 -0.00001 -0.00001 2.18835 A30 2.02161 0.00000 0.00000 0.00000 0.00000 2.02162 A31 2.07292 0.00000 0.00000 0.00000 0.00000 2.07293 A32 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A33 2.09646 0.00000 0.00001 0.00000 0.00001 2.09647 A34 2.09593 -0.00000 -0.00000 -0.00000 -0.00001 2.09593 A35 2.09686 -0.00000 0.00000 -0.00001 -0.00001 2.09685 A36 2.09545 0.00000 -0.00000 0.00000 -0.00000 2.09545 A37 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 A38 2.11869 0.00000 -0.00000 0.00000 -0.00000 2.11869 A39 2.08116 -0.00000 -0.00000 0.00000 -0.00000 2.08116 A40 2.08332 0.00000 0.00000 -0.00000 0.00000 2.08332 A41 2.08128 0.00000 -0.00000 0.00001 0.00000 2.08128 A42 2.09846 -0.00000 0.00000 -0.00001 -0.00001 2.09846 A43 2.10344 -0.00000 -0.00000 0.00000 0.00000 2.10344 A44 2.10584 -0.00000 0.00000 -0.00001 -0.00000 2.10583 A45 2.07554 0.00000 -0.00000 0.00000 0.00000 2.07554 A46 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 D1 2.49959 -0.00000 0.00001 -0.00001 -0.00001 2.49958 D2 0.19892 -0.00000 -0.00004 -0.00003 -0.00007 0.19885 D3 -0.63216 -0.00000 -0.00000 -0.00004 -0.00004 -0.63220 D4 -2.93283 -0.00000 -0.00005 -0.00005 -0.00010 -2.93293 D5 -0.06518 -0.00000 -0.00012 -0.00007 -0.00019 -0.06537 D6 3.10261 -0.00000 -0.00010 -0.00006 -0.00016 3.10245 D7 -1.26892 0.00000 -0.00015 -0.00005 -0.00021 -1.26913 D8 1.89887 0.00000 -0.00013 -0.00004 -0.00018 1.89869 D9 3.06631 -0.00000 -0.00011 -0.00005 -0.00015 3.06615 D10 -0.04909 -0.00000 -0.00009 -0.00004 -0.00013 -0.04921 D11 -1.43638 0.00000 0.00017 -0.00004 0.00014 -1.43625 D12 1.70137 0.00000 0.00019 -0.00003 0.00016 1.70153 D13 2.56697 -0.00000 0.00011 -0.00005 0.00006 2.56703 D14 -0.57846 -0.00000 0.00013 -0.00004 0.00009 -0.57837 D15 0.57029 -0.00000 0.00011 -0.00006 0.00005 0.57034 D16 -2.57514 -0.00000 0.00012 -0.00005 0.00008 -2.57506 D17 3.11550 0.00000 0.00002 0.00000 0.00003 3.11553 D18 -0.03763 0.00000 0.00002 0.00002 0.00003 -0.03760 D19 -0.02216 0.00000 0.00001 -0.00001 0.00000 -0.02216 D20 3.10789 0.00000 0.00000 0.00001 0.00001 3.10790 D21 -3.10963 -0.00000 -0.00003 0.00002 -0.00001 -3.10964 D22 0.02318 -0.00000 -0.00001 -0.00003 -0.00004 0.02314 D23 0.02830 0.00000 -0.00002 0.00003 0.00001 0.02831 D24 -3.12208 -0.00000 0.00000 -0.00002 -0.00002 -3.12210 D25 0.00416 0.00000 -0.00000 0.00001 0.00001 0.00417 D26 3.13887 0.00000 -0.00000 0.00001 0.00001 3.13888 D27 -3.12586 -0.00000 0.00000 -0.00000 0.00000 -3.12586 D28 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D29 0.00792 -0.00000 0.00001 -0.00004 -0.00003 0.00789 D30 3.13755 -0.00000 -0.00000 -0.00001 -0.00001 3.13753 D31 -3.12674 -0.00000 0.00001 -0.00003 -0.00003 -3.12677 D32 0.00288 -0.00000 -0.00000 -0.00001 -0.00001 0.00287 D33 -0.00180 0.00000 -0.00002 0.00006 0.00004 -0.00176 D34 3.12853 0.00000 -0.00000 0.00003 0.00002 3.12855 D35 -3.13142 0.00000 -0.00001 0.00003 0.00002 -3.13139 D36 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00109 D37 -0.01639 -0.00000 0.00003 -0.00006 -0.00003 -0.01642 D38 3.13397 -0.00000 0.00000 -0.00001 -0.00000 3.13397 D39 3.13639 -0.00000 0.00001 -0.00002 -0.00001 3.13638 D40 0.00357 0.00000 -0.00001 0.00002 0.00002 0.00358 D41 -3.12237 0.00000 -0.00000 0.00002 0.00001 -3.12235 D42 0.00866 -0.00000 -0.00001 -0.00002 -0.00003 0.00863 D43 -0.00768 -0.00000 -0.00002 0.00001 -0.00001 -0.00769 D44 3.12334 -0.00000 -0.00003 -0.00002 -0.00005 3.12329 D45 3.12642 -0.00000 0.00002 -0.00001 0.00001 3.12642 D46 -0.02033 -0.00000 -0.00001 0.00001 -0.00000 -0.02034 D47 0.00919 0.00000 0.00003 0.00000 0.00003 0.00923 D48 -3.13756 0.00000 0.00001 0.00002 0.00002 -3.13754 D49 0.00173 0.00000 -0.00000 -0.00000 -0.00001 0.00173 D50 3.13716 -0.00000 -0.00001 -0.00001 -0.00001 3.13714 D51 -3.12930 0.00000 0.00000 0.00003 0.00004 -3.12926 D52 0.00613 0.00000 0.00000 0.00002 0.00003 0.00615 D53 0.00304 -0.00000 0.00002 -0.00002 0.00000 0.00304 D54 3.13873 0.00000 0.00000 0.00001 0.00001 3.13875 D55 -3.13240 -0.00000 0.00002 -0.00001 0.00001 -3.13239 D56 0.00329 0.00000 0.00000 0.00002 0.00002 0.00332 D57 -0.00158 0.00000 -0.00001 0.00002 0.00002 -0.00156 D58 3.13824 0.00000 -0.00001 0.00001 0.00000 3.13824 D59 -3.13727 -0.00000 0.00001 -0.00000 0.00001 -3.13726 D60 0.00255 -0.00000 0.00001 -0.00002 -0.00001 0.00254 D61 -0.00460 -0.00000 -0.00002 -0.00002 -0.00003 -0.00464 D62 -3.14096 -0.00000 0.00001 -0.00003 -0.00002 -3.14098 D63 3.13877 -0.00000 -0.00002 -0.00000 -0.00002 3.13875 D64 0.00241 -0.00000 0.00001 -0.00002 -0.00001 0.00241 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.520444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4851 -DE/DX = 0.0 ! ! R2 R(1,4) 2.6362 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3953 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0918 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0332 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5021 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4021 -DE/DX = 0.0 ! ! R9 R(5,10) 1.4028 -DE/DX = 0.0 ! ! R10 R(6,7) 1.394 -DE/DX = 0.0 ! ! R11 R(6,15) 1.0852 -DE/DX = 0.0 ! ! R12 R(7,8) 1.398 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0858 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3959 -DE/DX = 0.0 ! ! R15 R(8,13) 1.086 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3954 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0858 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4334 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4364 -DE/DX = 0.0 ! ! R21 R(17,18) 1.379 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0804 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4069 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0843 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4037 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0859 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3795 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0842 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,16) 133.0421 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.7618 -DE/DX = 0.0 ! ! A3 A(4,1,16) 130.2705 -DE/DX = 0.0 ! ! A4 A(4,1,27) 88.8029 -DE/DX = 0.0 ! ! A5 A(16,1,27) 115.194 -DE/DX = 0.0 ! ! A6 A(1,2,3) 107.894 -DE/DX = 0.0 ! ! A7 A(1,2,5) 123.8153 -DE/DX = 0.0 ! ! A8 A(3,2,4) 102.2962 -DE/DX = 0.0 ! ! A9 A(3,2,5) 110.8662 -DE/DX = 0.0 ! ! A10 A(4,2,5) 113.3827 -DE/DX = 0.0 ! ! A11 A(2,5,6) 123.6666 -DE/DX = 0.0 ! ! A12 A(2,5,10) 116.8456 -DE/DX = 0.0 ! ! A13 A(6,5,10) 119.4875 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.0687 -DE/DX = 0.0 ! ! A15 A(5,6,15) 119.8338 -DE/DX = 0.0 ! ! A16 A(7,6,15) 120.0943 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.2658 -DE/DX = 0.0 ! ! A18 A(6,7,14) 119.5439 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.1891 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.863 -DE/DX = 0.0 ! ! A21 A(7,8,13) 120.0377 -DE/DX = 0.0 ! ! A22 A(9,8,13) 120.0958 -DE/DX = 0.0 ! ! A23 A(8,9,10) 120.0767 -DE/DX = 0.0 ! ! A24 A(8,9,12) 120.3068 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.6133 -DE/DX = 0.0 ! ! A26 A(5,10,9) 120.2204 -DE/DX = 0.0 ! ! A27 A(5,10,11) 119.9777 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.8 -DE/DX = 0.0 ! ! A29 A(1,16,17) 125.3838 -DE/DX = 0.0 ! ! A30 A(1,16,21) 115.8299 -DE/DX = 0.0 ! ! A31 A(17,16,21) 118.7698 -DE/DX = 0.0 ! ! A32 A(16,17,18) 119.7907 -DE/DX = 0.0 ! ! A33 A(16,17,26) 120.1184 -DE/DX = 0.0 ! ! A34 A(18,17,26) 120.0882 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.1413 -DE/DX = 0.0 ! ! A36 A(17,18,25) 120.0607 -DE/DX = 0.0 ! ! A37 A(19,18,25) 119.7971 -DE/DX = 0.0 ! ! A38 A(18,19,20) 121.392 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.2419 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.3653 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.2486 -DE/DX = 0.0 ! ! A42 A(19,20,23) 120.233 -DE/DX = 0.0 ! ! A43 A(21,20,23) 120.5184 -DE/DX = 0.0 ! ! A44 A(16,21,20) 120.6557 -DE/DX = 0.0 ! ! A45 A(16,21,22) 118.9195 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.4241 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 143.2158 -DE/DX = 0.0 ! ! D2 D(16,1,2,5) 11.3973 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -36.2202 -DE/DX = 0.0 ! ! D4 D(27,1,2,5) -168.0387 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -3.7347 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) 177.7665 -DE/DX = 0.0 ! ! D7 D(4,1,16,17) -72.7039 -DE/DX = 0.0 ! ! D8 D(4,1,16,21) 108.7973 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) 175.6864 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) -2.8124 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -82.2988 -DE/DX = 0.0 ! ! D12 D(1,2,5,10) 97.4815 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 147.0763 -DE/DX = 0.0 ! ! D14 D(3,2,5,10) -33.1434 -DE/DX = 0.0 ! ! D15 D(4,2,5,6) 32.6751 -DE/DX = 0.0 ! ! D16 D(4,2,5,10) -147.5446 -DE/DX = 0.0 ! ! D17 D(2,5,6,7) 178.505 -DE/DX = 0.0 ! ! D18 D(2,5,6,15) -2.1563 -DE/DX = 0.0 ! ! D19 D(10,5,6,7) -1.2699 -DE/DX = 0.0 ! ! D20 D(10,5,6,15) 178.0689 -DE/DX = 0.0 ! ! D21 D(2,5,10,9) -178.1684 -DE/DX = 0.0 ! ! D22 D(2,5,10,11) 1.3281 -DE/DX = 0.0 ! ! D23 D(6,5,10,9) 1.6215 -DE/DX = 0.0 ! ! D24 D(6,5,10,11) -178.8819 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 0.2383 -DE/DX = 0.0 ! ! D26 D(5,6,7,14) 179.844 -DE/DX = 0.0 ! ! D27 D(15,6,7,8) -179.0987 -DE/DX = 0.0 ! ! D28 D(15,6,7,14) 0.5069 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 0.4539 -DE/DX = 0.0 ! ! D30 D(6,7,8,13) 179.7681 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) -179.1492 -DE/DX = 0.0 ! ! D32 D(14,7,8,13) 0.165 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.1031 -DE/DX = 0.0 ! ! D34 D(7,8,9,12) 179.2513 -DE/DX = 0.0 ! ! D35 D(13,8,9,10) -179.4169 -DE/DX = 0.0 ! ! D36 D(13,8,9,12) -0.0625 -DE/DX = 0.0 ! ! D37 D(8,9,10,5) -0.9393 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 179.5633 -DE/DX = 0.0 ! ! D39 D(12,9,10,5) 179.7018 -DE/DX = 0.0 ! ! D40 D(12,9,10,11) 0.2044 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) -178.8986 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) 0.496 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) -0.4401 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) 178.9545 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) 179.1305 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) -1.1651 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) 0.5267 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) -179.7688 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.0992 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) 179.7457 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) -179.2956 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) 0.3509 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.1741 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.8361 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) -179.4733 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) 0.1887 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.0905 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) 179.8079 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) -179.7521 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) 0.1464 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) -0.2636 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) -179.9637 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) 179.8383 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) 0.1382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082581 0.051862 0.004769 2 6 0 0.117364 0.107268 1.488400 3 1 0 1.142031 -0.092912 1.807628 4 35 0 0.010513 2.133282 1.621015 5 6 0 -0.867166 -0.600914 2.374691 6 6 0 -2.135914 -0.093136 2.688413 7 6 0 -3.002873 -0.828914 3.494828 8 6 0 -2.611460 -2.072789 3.998717 9 6 0 -1.343867 -2.575707 3.700883 10 6 0 -0.469837 -1.839500 2.900069 11 1 0 0.518500 -2.232048 2.676907 12 1 0 -1.027887 -3.535441 4.098369 13 1 0 -3.288380 -2.641157 4.629677 14 1 0 -3.982445 -0.426415 3.734496 15 1 0 -2.436994 0.878653 2.310755 16 6 0 -0.863589 -0.413732 -0.908926 17 6 0 -2.095432 -1.063559 -0.569714 18 6 0 -2.938497 -1.499024 -1.570310 19 6 0 -2.590479 -1.308386 -2.920135 20 6 0 -1.388746 -0.680726 -3.283760 21 6 0 -0.532544 -0.240279 -2.295821 22 1 0 0.401242 0.247979 -2.555383 23 1 0 -1.137862 -0.546314 -4.329883 24 1 0 -3.263925 -1.659442 -3.696233 25 1 0 -3.869435 -1.994785 -1.318721 26 1 0 -2.358159 -1.220557 0.466461 27 1 0 0.992214 0.453693 -0.435098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485073 0.000000 3 H 2.096114 1.091752 0.000000 4 Br 2.636238 2.033158 2.504216 0.000000 5 C 2.635274 1.502110 2.148604 2.968868 0.000000 6 C 3.484923 2.560752 3.394217 3.271609 1.402134 7 C 4.740918 3.825973 4.535259 4.622367 2.422382 8 C 5.265322 4.301257 4.775927 5.497203 2.801149 9 C 4.753960 3.772086 3.991037 5.323042 2.426074 10 C 3.502168 2.475383 2.615744 4.201156 1.402850 11 H 3.542117 2.654404 2.391723 4.519852 2.161481 12 H 5.555128 4.625242 4.669801 6.272955 3.407102 13 H 6.324990 5.387072 5.838326 6.536819 3.887135 14 H 5.537512 4.705124 5.484915 5.192548 3.403598 15 H 3.514173 2.792140 3.742525 2.835511 2.158140 16 C 1.395297 2.642136 3.391917 3.694852 3.288950 17 C 2.513551 3.240855 4.132201 4.410679 3.223694 18 C 3.743398 4.612393 5.480723 5.663467 4.545332 19 C 4.189342 5.363924 6.144978 6.263568 5.612977 20 C 3.676400 5.065849 5.715995 5.825237 5.683000 21 C 2.399258 3.855321 4.434435 4.611974 4.696351 22 H 2.587351 4.056177 4.438563 4.598840 5.160922 23 H 4.542742 5.987920 6.562966 6.626627 6.710259 24 H 5.274948 6.436987 7.222115 7.306149 6.612190 25 H 4.643148 5.309720 6.205318 6.382553 4.959616 26 H 2.790954 2.989263 3.914287 4.265189 2.499672 27 H 1.087375 2.141313 2.313232 2.830610 3.530497 6 7 8 9 10 6 C 0.000000 7 C 1.394020 0.000000 8 C 2.421170 1.397974 0.000000 9 C 2.795638 2.417859 1.395859 0.000000 10 C 2.422891 2.791289 2.418264 1.395433 0.000000 11 H 3.408957 3.877866 3.401351 2.152915 1.086602 12 H 3.881387 3.404426 2.158005 1.085784 2.150246 13 H 3.404275 2.157225 1.085989 2.155938 3.402702 14 H 2.148264 1.085821 2.158694 3.403333 3.877047 15 H 1.085195 2.153609 3.404506 3.880720 3.406663 16 C 3.829156 4.913447 5.467401 5.114210 4.086110 17 C 3.399816 4.171212 4.706951 4.592325 3.909481 18 C 4.556026 5.109678 5.608049 5.611378 5.118055 19 C 5.756672 6.446062 6.960981 6.855511 6.217232 20 C 6.047344 6.969693 7.514475 7.237280 6.358215 21 C 5.237846 6.323024 6.877586 6.486365 5.436792 22 H 5.835316 7.025151 7.577503 7.082336 5.905785 23 H 7.103376 8.048865 8.594602 8.285776 7.375011 24 H 6.670039 7.243568 7.733616 7.696979 7.165929 25 H 4.762193 5.027965 5.464772 5.649105 5.420292 26 H 2.501507 3.120904 3.642429 3.650576 3.141862 27 H 4.454271 5.748923 6.247263 5.633905 4.303448 11 12 13 14 15 11 H 0.000000 12 H 2.471983 0.000000 13 H 4.298024 2.488345 0.000000 14 H 4.963598 4.304400 2.487600 0.000000 15 H 4.306445 4.966424 4.300153 2.473592 0.000000 16 C 4.251428 5.902971 6.443380 5.593638 3.809489 17 C 4.328806 5.388957 5.562877 4.742678 3.490839 18 C 5.525125 6.319125 6.314010 5.511922 4.579031 19 C 6.468832 7.527341 7.698247 6.855622 5.671764 20 C 6.447771 7.923096 8.371044 7.486512 5.901618 21 C 5.458925 7.210348 7.830796 6.949905 5.108765 22 H 5.791472 7.786468 8.578199 7.696369 5.668565 23 H 7.394615 8.943288 9.449169 8.552206 6.914937 24 H 7.433137 8.323164 8.383623 7.566528 6.573404 25 H 5.939303 6.308160 6.011560 5.292216 4.845785 26 H 3.766212 4.507668 4.496196 3.734838 2.795410 27 H 4.137896 6.367599 7.318027 6.550369 4.413589 16 17 18 19 20 16 C 0.000000 17 C 1.433449 0.000000 18 C 2.433213 1.378977 0.000000 19 C 2.797770 2.414433 1.406942 0.000000 20 C 2.446817 2.830550 2.450969 1.403689 0.000000 21 C 1.436368 2.469788 2.810590 2.401191 1.379529 22 H 2.179101 3.449115 3.895670 3.392007 2.144082 23 H 3.434494 3.914505 3.430041 2.162924 1.084150 24 H 3.883617 3.390512 2.156661 1.085862 2.155067 25 H 3.420932 2.138990 1.084308 2.161342 3.426653 26 H 2.185497 1.080432 2.136065 3.395692 3.910926 27 H 2.102604 3.442925 4.533464 4.702767 3.882107 21 22 23 24 25 21 C 0.000000 22 H 1.085230 0.000000 23 H 2.144172 2.479636 0.000000 24 H 3.381659 4.286402 2.482078 0.000000 25 H 3.894594 4.979760 4.315861 2.476219 0.000000 26 H 3.453117 4.347693 4.994862 4.282646 2.463790 27 H 2.503752 2.210695 4.550449 5.763250 5.514659 26 27 26 H 0.000000 27 H 3.852392 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 0.812619 0.864625 0.890789 2 6 0 -0.670952 0.810789 0.851275 3 1 0 -1.045794 1.186867 1.805204 4 35 0 -0.902605 2.419924 -0.369690 5 6 0 -1.452231 -0.392525 0.406337 6 6 0 -1.708244 -0.699672 -0.937575 7 6 0 -2.416198 -1.854323 -1.267536 8 6 0 -2.878598 -2.708736 -0.262302 9 6 0 -2.638598 -2.399477 1.077542 10 6 0 -1.936710 -1.241003 1.412991 11 1 0 -1.758586 -1.000953 2.457669 12 1 0 -3.004959 -3.051670 1.864530 13 1 0 -3.432998 -3.605314 -0.523381 14 1 0 -2.611869 -2.082595 -2.310902 15 1 0 -1.363253 -0.030825 -1.719415 16 6 0 1.809674 0.027989 0.388021 17 6 0 1.586703 -1.220069 -0.280868 18 6 0 2.661997 -1.967655 -0.712651 19 6 0 3.974168 -1.508618 -0.495903 20 6 0 4.224608 -0.293649 0.160964 21 6 0 3.160801 0.466358 0.601196 22 1 0 3.332467 1.409036 1.110718 23 1 0 5.243485 0.040626 0.320746 24 1 0 4.810186 -2.110309 -0.839616 25 1 0 2.498483 -2.914334 -1.215428 26 1 0 0.579702 -1.578824 -0.437642 27 1 0 1.170081 1.736767 1.432982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5133015 0.3706463 0.2450159 ********************************************************************** 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 -- -482.94259 -61.90420 -56.42496 -56.42090 -56.42057 Alpha occ. eigenvalues -- -10.30752 -10.29869 -10.26153 -10.25579 -10.25416 Alpha occ. eigenvalues -- -10.25007 -10.23401 -10.23362 -10.22890 -10.21242 Alpha occ. eigenvalues -- -10.21019 -10.20701 -10.20638 -10.20605 -8.61466 Alpha occ. eigenvalues -- -6.56887 -6.55593 -6.55455 -2.68433 -2.68110 Alpha occ. eigenvalues -- -2.67999 -2.66968 -2.66965 -0.91912 -0.89096 Alpha occ. eigenvalues -- -0.86060 -0.81755 -0.79715 -0.77333 -0.76279 Alpha occ. eigenvalues -- -0.74286 -0.68625 -0.65245 -0.63215 -0.62372 Alpha occ. eigenvalues -- -0.59427 -0.55832 -0.53260 -0.52763 -0.50703 Alpha occ. eigenvalues -- -0.48896 -0.47627 -0.46984 -0.46000 -0.45902 Alpha occ. eigenvalues -- -0.43819 -0.43283 -0.42930 -0.40851 -0.40373 Alpha occ. eigenvalues -- -0.39054 -0.37105 -0.36575 -0.36011 -0.33357 Alpha occ. eigenvalues -- -0.31180 -0.30562 -0.30043 -0.26916 -0.26706 Alpha virt. eigenvalues -- -0.16594 -0.06298 -0.04224 -0.02343 -0.01650 Alpha virt. eigenvalues -- 0.00125 0.06543 0.08247 0.09420 0.11577 Alpha virt. eigenvalues -- 0.11951 0.12985 0.13637 0.14049 0.15223 Alpha virt. eigenvalues -- 0.15352 0.16830 0.17604 0.18029 0.18940 Alpha virt. eigenvalues -- 0.19541 0.21359 0.23943 0.26399 0.27087 Alpha virt. eigenvalues -- 0.27940 0.28619 0.29193 0.30161 0.31824 Alpha virt. eigenvalues -- 0.33106 0.36934 0.39680 0.39945 0.41951 Alpha virt. eigenvalues -- 0.42702 0.43965 0.45216 0.46519 0.47204 Alpha virt. eigenvalues -- 0.47875 0.48807 0.49595 0.51095 0.51709 Alpha virt. eigenvalues -- 0.52041 0.52472 0.53374 0.54212 0.54907 Alpha virt. eigenvalues -- 0.55666 0.56351 0.56774 0.57529 0.57759 Alpha virt. eigenvalues -- 0.57994 0.58131 0.58885 0.59634 0.60064 Alpha virt. eigenvalues -- 0.60388 0.61085 0.62204 0.64152 0.64705 Alpha virt. eigenvalues -- 0.69078 0.69401 0.71978 0.75119 0.76107 Alpha virt. eigenvalues -- 0.79122 0.80079 0.80407 0.80982 0.82167 Alpha virt. eigenvalues -- 0.82619 0.82994 0.84088 0.84222 0.86476 Alpha virt. eigenvalues -- 0.86953 0.87274 0.88208 0.89797 0.90869 Alpha virt. eigenvalues -- 0.91126 0.92134 0.94124 0.95779 0.96380 Alpha virt. eigenvalues -- 0.99760 1.00352 1.01784 1.07179 1.08888 Alpha virt. eigenvalues -- 1.09775 1.11449 1.13380 1.14548 1.15323 Alpha virt. eigenvalues -- 1.18239 1.19935 1.20480 1.23219 1.25056 Alpha virt. eigenvalues -- 1.27467 1.32645 1.38521 1.38648 1.39139 Alpha virt. eigenvalues -- 1.41376 1.42413 1.43490 1.44203 1.44659 Alpha virt. eigenvalues -- 1.45559 1.46126 1.46407 1.48180 1.49485 Alpha virt. eigenvalues -- 1.53128 1.54604 1.58914 1.67875 1.69164 Alpha virt. eigenvalues -- 1.73611 1.75552 1.79338 1.80496 1.81904 Alpha virt. eigenvalues -- 1.83818 1.86673 1.87148 1.88657 1.89417 Alpha virt. eigenvalues -- 1.91574 1.92148 1.93438 1.95901 1.99076 Alpha virt. eigenvalues -- 1.99691 2.02147 2.04584 2.07632 2.09180 Alpha virt. eigenvalues -- 2.10596 2.11230 2.11932 2.13937 2.15534 Alpha virt. eigenvalues -- 2.17697 2.18975 2.22978 2.24127 2.25615 Alpha virt. eigenvalues -- 2.27147 2.28774 2.29412 2.31588 2.39060 Alpha virt. eigenvalues -- 2.42039 2.44115 2.51635 2.54842 2.56667 Alpha virt. eigenvalues -- 2.57055 2.59048 2.60387 2.63696 2.67727 Alpha virt. eigenvalues -- 2.69363 2.70691 2.71031 2.72560 2.73875 Alpha virt. eigenvalues -- 2.75717 2.80248 2.84045 2.95330 3.03556 Alpha virt. eigenvalues -- 3.10908 3.35184 3.39048 4.02134 4.04768 Alpha virt. eigenvalues -- 4.07181 4.08642 4.11018 4.13591 4.21211 Alpha virt. eigenvalues -- 4.28034 4.29569 4.32389 4.38150 4.46293 Alpha virt. eigenvalues -- 4.66419 4.69567 8.61666 73.51206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144833 0.289462 -0.036490 -0.034893 -0.031252 -0.003119 2 C 0.289462 5.296785 0.362496 0.223356 0.299072 -0.060820 3 H -0.036490 0.362496 0.470173 -0.030492 -0.035921 0.003760 4 Br -0.034893 0.223356 -0.030492 34.911087 -0.043691 -0.007435 5 C -0.031252 0.299072 -0.035921 -0.043691 4.780079 0.532787 6 C -0.003119 -0.060820 0.003760 -0.007435 0.532787 4.986386 7 C -0.000055 0.006626 -0.000108 0.000543 -0.023208 0.518088 8 C 0.000015 0.000346 0.000010 -0.000009 -0.033939 -0.036915 9 C -0.000151 0.005714 0.000141 -0.000095 -0.022504 -0.044254 10 C -0.000610 -0.049345 -0.002969 0.002239 0.529836 -0.040845 11 H 0.000362 -0.007305 0.004730 0.000037 -0.047566 0.004992 12 H 0.000001 -0.000184 -0.000008 0.000002 0.003826 0.000744 13 H 0.000000 0.000006 -0.000000 -0.000000 0.000571 0.004661 14 H 0.000000 -0.000167 0.000002 0.000003 0.003568 -0.038202 15 H 0.000331 -0.011153 0.000136 0.009215 -0.045521 0.363481 16 C 0.473338 -0.026398 0.002704 -0.002610 -0.007500 0.000751 17 C -0.051624 -0.008838 -0.000032 -0.000291 0.000830 -0.006355 18 C 0.007671 0.000166 0.000004 0.000014 0.000390 0.000304 19 C 0.000219 -0.000000 0.000000 0.000003 -0.000007 -0.000005 20 C 0.006385 -0.000222 0.000002 0.000016 0.000003 -0.000000 21 C -0.029161 0.004983 -0.000154 -0.000945 -0.000072 -0.000025 22 H -0.006339 0.000275 -0.000006 -0.000028 0.000000 0.000000 23 H -0.000168 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 H -0.000180 0.000001 -0.000000 0.000000 0.000010 0.000013 26 H -0.007376 -0.000090 0.000007 0.000001 0.003507 0.007028 27 H 0.353511 -0.041143 -0.004958 -0.001108 0.003678 -0.000069 7 8 9 10 11 12 1 C -0.000055 0.000015 -0.000151 -0.000610 0.000362 0.000001 2 C 0.006626 0.000346 0.005714 -0.049345 -0.007305 -0.000184 3 H -0.000108 0.000010 0.000141 -0.002969 0.004730 -0.000008 4 Br 0.000543 -0.000009 -0.000095 0.002239 0.000037 0.000002 5 C -0.023208 -0.033939 -0.022504 0.529836 -0.047566 0.003826 6 C 0.518088 -0.036915 -0.044254 -0.040845 0.004992 0.000744 7 C 4.872649 0.539735 -0.026531 -0.044329 0.000262 0.004278 8 C 0.539735 4.858758 0.544664 -0.037791 0.004428 -0.039779 9 C -0.026531 0.544664 4.859209 0.530395 -0.035887 0.363492 10 C -0.044329 -0.037791 0.530395 4.946570 0.361818 -0.038354 11 H 0.000262 0.004428 -0.035887 0.361818 0.547103 -0.004994 12 H 0.004278 -0.039779 0.363492 -0.038354 -0.004994 0.550441 13 H -0.040649 0.364356 -0.040740 0.004698 -0.000152 -0.004997 14 H 0.363618 -0.039637 0.004262 0.000769 0.000014 -0.000159 15 H -0.036875 0.004360 0.000277 0.005042 -0.000142 0.000014 16 C 0.000034 0.000014 0.000010 -0.000252 0.000097 0.000000 17 C -0.001310 -0.000074 0.000078 0.000452 -0.000008 -0.000001 18 C -0.000028 -0.000014 -0.000010 0.000029 0.000001 -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 0.000000 0.000000 -0.000012 -0.000001 -0.000000 22 H 0.000000 0.000000 -0.000000 -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 0.000002 -0.000002 -0.000001 -0.000000 -0.000000 -0.000000 26 H 0.002523 0.000521 -0.000034 -0.000894 0.000048 0.000002 27 H 0.000001 -0.000000 0.000002 -0.000032 -0.000047 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000331 0.473338 -0.051624 0.007671 2 C 0.000006 -0.000167 -0.011153 -0.026398 -0.008838 0.000166 3 H -0.000000 0.000002 0.000136 0.002704 -0.000032 0.000004 4 Br -0.000000 0.000003 0.009215 -0.002610 -0.000291 0.000014 5 C 0.000571 0.003568 -0.045521 -0.007500 0.000830 0.000390 6 C 0.004661 -0.038202 0.363481 0.000751 -0.006355 0.000304 7 C -0.040649 0.363618 -0.036875 0.000034 -0.001310 -0.000028 8 C 0.364356 -0.039637 0.004360 0.000014 -0.000074 -0.000014 9 C -0.040740 0.004262 0.000277 0.000010 0.000078 -0.000010 10 C 0.004698 0.000769 0.005042 -0.000252 0.000452 0.000029 11 H -0.000152 0.000014 -0.000142 0.000097 -0.000008 0.000001 12 H -0.004997 -0.000159 0.000014 0.000000 -0.000001 -0.000000 13 H 0.552987 -0.004974 -0.000148 -0.000000 -0.000001 -0.000000 14 H -0.004974 0.549764 -0.004796 0.000000 -0.000019 0.000001 15 H -0.000148 -0.004796 0.541010 0.000201 0.000280 -0.000008 16 C -0.000000 0.000000 0.000201 4.642015 0.476492 -0.015291 17 C -0.000001 -0.000019 0.000280 0.476492 4.968705 0.523909 18 C -0.000000 0.000001 -0.000008 -0.015291 0.523909 4.874614 19 C 0.000000 0.000000 -0.000000 -0.028780 -0.032001 0.506683 20 C -0.000000 -0.000000 -0.000000 -0.022998 -0.036067 -0.028529 21 C 0.000000 -0.000000 -0.000003 0.449939 -0.052095 -0.040906 22 H 0.000000 -0.000000 0.000000 -0.043626 0.004021 0.000124 23 H -0.000000 -0.000000 -0.000000 0.003124 0.000453 0.003751 24 H 0.000000 0.000000 0.000000 0.000422 0.004484 -0.036550 25 H -0.000000 -0.000000 0.000001 0.003017 -0.033433 0.368040 26 H 0.000003 0.000048 -0.000401 -0.040715 0.353525 -0.034622 27 H 0.000000 -0.000000 -0.000016 -0.034839 0.004597 -0.000131 19 20 21 22 23 24 1 C 0.000219 0.006385 -0.029161 -0.006339 -0.000168 -0.000000 2 C -0.000000 -0.000222 0.004983 0.000275 0.000001 -0.000000 3 H 0.000000 0.000002 -0.000154 -0.000006 -0.000000 0.000000 4 Br 0.000003 0.000016 -0.000945 -0.000028 -0.000000 -0.000000 5 C -0.000007 0.000003 -0.000072 0.000000 -0.000000 0.000000 6 C -0.000005 -0.000000 -0.000025 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 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000012 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000001 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 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 -0.000000 -0.000003 0.000000 -0.000000 0.000000 16 C -0.028780 -0.022998 0.449939 -0.043626 0.003124 0.000422 17 C -0.032001 -0.036067 -0.052095 0.004021 0.000453 0.004484 18 C 0.506683 -0.028529 -0.040906 0.000124 0.003751 -0.036550 19 C 4.848097 0.513888 -0.029670 0.004143 -0.036394 0.364018 20 C 0.513888 4.867336 0.522921 -0.033289 0.367631 -0.037039 21 C -0.029670 0.522921 4.969658 0.363967 -0.033102 0.004481 22 H 0.004143 -0.033289 0.363967 0.493953 -0.004264 -0.000131 23 H -0.036394 0.367631 -0.033102 -0.004264 0.501402 -0.004395 24 H 0.364018 -0.037039 0.004481 -0.000131 -0.004395 0.497604 25 H -0.036970 0.003768 0.000535 0.000012 -0.000121 -0.004339 26 H 0.004346 0.000077 0.004380 -0.000096 0.000012 -0.000130 27 H 0.000000 0.000515 -0.005936 0.006166 -0.000016 -0.000000 25 26 27 1 C -0.000180 -0.007376 0.353511 2 C 0.000001 -0.000090 -0.041143 3 H -0.000000 0.000007 -0.004958 4 Br 0.000000 0.000001 -0.001108 5 C 0.000010 0.003507 0.003678 6 C 0.000013 0.007028 -0.000069 7 C 0.000002 0.002523 0.000001 8 C -0.000002 0.000521 -0.000000 9 C -0.000001 -0.000034 0.000002 10 C -0.000000 -0.000894 -0.000032 11 H -0.000000 0.000048 -0.000047 12 H -0.000000 0.000002 -0.000000 13 H -0.000000 0.000003 0.000000 14 H -0.000000 0.000048 -0.000000 15 H 0.000001 -0.000401 -0.000016 16 C 0.003017 -0.040715 -0.034839 17 C -0.033433 0.353525 0.004597 18 C 0.368040 -0.034622 -0.000131 19 C -0.036970 0.004346 0.000000 20 C 0.003768 0.000077 0.000515 21 C 0.000535 0.004380 -0.005936 22 H 0.000012 -0.000096 0.006166 23 H -0.000121 0.000012 -0.000016 24 H -0.004339 -0.000130 -0.000000 25 H 0.502893 -0.004357 0.000002 26 H -0.004357 0.498099 -0.000014 27 H 0.000002 -0.000014 0.465071 Mulliken charges: 1 1 C -0.074708 2 C -0.283625 3 H 0.266976 4 Br -0.024917 5 C 0.133024 6 C -0.184948 7 C -0.135267 8 C -0.129046 9 C -0.138034 10 C -0.166414 11 H 0.172210 12 H 0.165677 13 H 0.164378 14 H 0.165903 15 H 0.174718 16 C 0.170852 17 C -0.115676 18 C -0.129613 19 C -0.077570 20 C -0.124397 21 C -0.128783 22 H 0.215119 23 H 0.202086 24 H 0.211576 25 H 0.201109 26 H 0.214603 27 H 0.254766 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180058 2 C -0.016649 4 Br -0.024917 5 C 0.133024 6 C -0.010230 7 C 0.030636 8 C 0.035333 9 C 0.027643 10 C 0.005797 16 C 0.170852 17 C 0.098927 18 C 0.071496 19 C 0.134006 20 C 0.077689 21 C 0.086336 Electronic spatial extent (au): = 4321.4003 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2857 Y= -2.3480 Z= 2.1009 Tot= 7.9378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4750 YY= -79.6367 ZZ= -85.7945 XY= 0.7228 XZ= -0.6008 YZ= 7.1801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1604 YY= -6.0013 ZZ= -12.1591 XY= 0.7228 XZ= -0.6008 YZ= 7.1801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 137.5849 YYY= 49.3117 ZZZ= -3.0960 XYY= -5.9848 XXY= -23.5694 XXZ= -6.9601 XZZ= -20.5723 YZZ= 22.8963 YYZ= -10.8064 XYZ= 18.5329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2452.7740 YYYY= -1625.8884 ZZZZ= -438.9819 XXXY= -137.1589 XXXZ= -7.7056 YYYX= -41.6890 YYYZ= -11.6072 ZZZX= 6.4621 ZZZY= -16.1234 XXYY= -642.9198 XXZZ= -579.0559 YYZZ= -331.0628 XXYZ= 52.0266 YYXZ= -13.5824 ZZXY= -1.5124 N-N= 1.208477174159D+03 E-N=-9.781296536403D+03 KE= 3.091078360058D+03 B after Tr= -0.200380 0.008622 -0.240617 Rot= 0.999730 0.002947 -0.010427 -0.020543 Ang= 2.66 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 Br,1,B3,2,A2,3,D1,0 C,2,B4,1,A3,4,D2,0 C,5,B5,2,A4,1,D3,0 C,6,B6,5,A5,2,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,5,B9,2,A8,1,D7,0 H,10,B10,5,A9,2,D8,0 H,9,B11,10,A10,5,D9,0 H,8,B12,9,A11,10,D10,0 H,7,B13,8,A12,9,D11,0 H,6,B14,5,A13,2,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=1.48507301 B2=1.09175173 B3=2.63623798 B4=1.50210975 B5=1.40213438 B6=1.39402025 B7=1.39797433 B8=1.39585875 B9=1.4028498 B10=1.08660201 B11=1.08578441 B12=1.08598938 B13=1.08582098 B14=1.0851953 B15=1.39529729 B16=1.43344945 B17=1.37897735 B18=1.40694242 B19=1.40368865 B20=1.37952912 B21=1.08523019 B22=1.08415019 B23=1.08586234 B24=1.08430791 B25=1.0804321 B26=1.08737451 A1=107.89401752 A2=50.1104781 A3=123.81526691 A4=123.66658962 A5=120.06867514 A6=120.26575669 A7=119.86302501 A8=116.84555548 A9=119.97765896 A10=119.61334717 A11=120.09575652 A12=120.18912338 A13=119.83376212 A14=133.04209111 A15=125.38380914 A16=119.7906595 A17=120.14130702 A18=121.39197095 A19=119.24855233 A20=120.42412577 A21=120.23298642 A22=119.24190285 A23=120.06068102 A24=120.11841066 A25=111.76183563 D1=-104.93708142 D2=123.24442179 D3=-82.29877499 D4=178.50495957 D5=0.2383386 D6=0.45387623 D7=97.48153256 D8=1.3281375 D9=179.70182073 D10=-179.41694398 D11=-179.14920817 D12=-2.15625218 D13=143.21576351 D14=-3.73470685 D15=-178.89860041 D16=0.09923979 D17=0.17412133 D18=-0.09048158 D19=-179.96366481 D20=179.80793052 D21=179.83610842 D22=179.74574396 D23=0.49601022 D24=-36.22019137 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09-S ep-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C14H12Br(+1) cis-stilbene bromonium cation (H2O solvent, C 1)\\1,1\C,0.0825807682,0.0518623077,0.0047689831\C,0.1173637263,0.1072 684986,1.4884003902\H,1.1420311155,-0.0929123095,1.8076279392\Br,0.010 5128478,2.1332816542,1.6210147545\C,-0.8671663083,-0.600914373,2.37469 1168\C,-2.1359141558,-0.0931362891,2.6884125941\C,-3.0028731071,-0.828 9142679,3.494827755\C,-2.6114599295,-2.0727888824,3.9987165143\C,-1.34 38674266,-2.575706764,3.7008834943\C,-0.4698368238,-1.8395003927,2.900 0686743\H,0.5184999042,-2.2320476973,2.6769071905\H,-1.0278866632,-3.5 354406235,4.098369157\H,-3.2883796342,-2.6411565658,4.62967675\H,-3.98 24448803,-0.4264150009,3.734495595\H,-2.4369938357,0.8786531604,2.3107 551552\C,-0.8635891792,-0.4137320688,-0.9089261723\C,-2.0954324651,-1. 0635588476,-0.5697144159\C,-2.9384965082,-1.4990240948,-1.5703100258\C ,-2.5904788691,-1.3083862106,-2.920135162\C,-1.3887464568,-0.680725688 6,-3.2837604018\C,-0.5325438466,-0.2402788217,-2.2958210048\H,0.401242 2086,0.2479790317,-2.5553830092\H,-1.1378616875,-0.5463143738,-4.32988 27998\H,-3.2639247407,-1.6594418007,-3.6962328756\H,-3.8694354674,-1.9 947853635,-1.3187209369\H,-2.3581591459,-1.2205570356,0.4664611433\H,0 .9922137079,0.4536931188,-0.4350983023\\Version=ES64L-G16RevC.01\State =1-A\HF=-3112.2137053\RMSD=2.719e-09\RMSF=4.881e-06\Dipole=-0.0138327, -1.3768089,-2.8030411\Quadrupole=-2.6201909,-10.836664,13.4568548,4.16 15994,0.9159333,0.3133258\PG=C01 [X(C14H12Br1)]\\@ The archive entry for this job was punched. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 3 hours 12 minutes 27.3 seconds. Elapsed time: 0 days 0 hours 16 minutes 23.5 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 08:10:53 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-13362/515397/Gau-5307.chk" ------------------------------------------------------------ C14H12Br(+1) cis-stilbene bromonium cation (H2O solvent, C1) ------------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0825807682,0.0518623077,0.0047689831 C,0,0.1173637263,0.1072684986,1.4884003902 H,0,1.1420311155,-0.0929123095,1.8076279392 Br,0,0.0105128478,2.1332816542,1.6210147545 C,0,-0.8671663083,-0.600914373,2.374691168 C,0,-2.1359141558,-0.0931362891,2.6884125941 C,0,-3.0028731071,-0.8289142679,3.494827755 C,0,-2.6114599295,-2.0727888824,3.9987165143 C,0,-1.3438674266,-2.575706764,3.7008834943 C,0,-0.4698368238,-1.8395003927,2.9000686743 H,0,0.5184999042,-2.2320476973,2.6769071905 H,0,-1.0278866632,-3.5354406235,4.098369157 H,0,-3.2883796342,-2.6411565658,4.62967675 H,0,-3.9824448803,-0.4264150009,3.734495595 H,0,-2.4369938357,0.8786531604,2.3107551552 C,0,-0.8635891792,-0.4137320688,-0.9089261723 C,0,-2.0954324651,-1.0635588476,-0.5697144159 C,0,-2.9384965082,-1.4990240948,-1.5703100258 C,0,-2.5904788691,-1.3083862106,-2.920135162 C,0,-1.3887464568,-0.6807256886,-3.2837604018 C,0,-0.5325438466,-0.2402788217,-2.2958210048 H,0,0.4012422086,0.2479790317,-2.5553830092 H,0,-1.1378616875,-0.5463143738,-4.3298827998 H,0,-3.2639247407,-1.6594418007,-3.6962328756 H,0,-3.8694354674,-1.9947853635,-1.3187209369 H,0,-2.3581591459,-1.2205570356,0.4664611433 H,0,0.9922137079,0.4536931188,-0.4350983023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4851 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.6362 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3953 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.0332 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.5021 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4021 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.4028 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.394 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.398 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3959 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.086 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3954 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0866 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4334 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4364 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.379 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0804 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4069 calculate D2E/DX2 analytically ! ! R24 R(18,25) 1.0843 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4037 calculate D2E/DX2 analytically ! ! R26 R(19,24) 1.0859 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3795 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.0842 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0852 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 133.0421 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 111.7618 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 130.2705 calculate D2E/DX2 analytically ! ! A4 A(4,1,27) 88.8029 calculate D2E/DX2 analytically ! ! A5 A(16,1,27) 115.194 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 107.894 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 123.8153 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 102.2962 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 110.8662 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 113.3827 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 123.6666 calculate D2E/DX2 analytically ! ! A12 A(2,5,10) 116.8456 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 119.4875 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 120.0687 calculate D2E/DX2 analytically ! ! A15 A(5,6,15) 119.8338 calculate D2E/DX2 analytically ! ! A16 A(7,6,15) 120.0943 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.2658 calculate D2E/DX2 analytically ! ! A18 A(6,7,14) 119.5439 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 120.1891 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 119.863 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 120.0377 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 120.0958 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 120.0767 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 120.3068 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 119.6133 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 120.2204 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 119.9777 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.8 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 125.3838 calculate D2E/DX2 analytically ! ! A30 A(1,16,21) 115.8299 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 118.7698 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 119.7907 calculate D2E/DX2 analytically ! ! A33 A(16,17,26) 120.1184 calculate D2E/DX2 analytically ! ! A34 A(18,17,26) 120.0882 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 120.1413 calculate D2E/DX2 analytically ! ! A36 A(17,18,25) 120.0607 calculate D2E/DX2 analytically ! ! A37 A(19,18,25) 119.7971 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 121.392 calculate D2E/DX2 analytically ! ! A39 A(18,19,24) 119.2419 calculate D2E/DX2 analytically ! ! A40 A(20,19,24) 119.3653 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.2486 calculate D2E/DX2 analytically ! ! A42 A(19,20,23) 120.233 calculate D2E/DX2 analytically ! ! A43 A(21,20,23) 120.5184 calculate D2E/DX2 analytically ! ! A44 A(16,21,20) 120.6557 calculate D2E/DX2 analytically ! ! A45 A(16,21,22) 118.9195 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 120.4241 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 143.2158 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,5) 11.3973 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -36.2202 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,5) -168.0387 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -3.7347 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,21) 177.7665 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,17) -72.7039 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,21) 108.7973 calculate D2E/DX2 analytically ! ! D9 D(27,1,16,17) 175.6864 calculate D2E/DX2 analytically ! ! D10 D(27,1,16,21) -2.8124 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -82.2988 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,10) 97.4815 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,6) 147.0763 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,10) -33.1434 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,6) 32.6751 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,10) -147.5446 calculate D2E/DX2 analytically ! ! D17 D(2,5,6,7) 178.505 calculate D2E/DX2 analytically ! ! D18 D(2,5,6,15) -2.1563 calculate D2E/DX2 analytically ! ! D19 D(10,5,6,7) -1.2699 calculate D2E/DX2 analytically ! ! D20 D(10,5,6,15) 178.0689 calculate D2E/DX2 analytically ! ! D21 D(2,5,10,9) -178.1684 calculate D2E/DX2 analytically ! ! D22 D(2,5,10,11) 1.3281 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,9) 1.6215 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,11) -178.8819 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 0.2383 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,14) 179.844 calculate D2E/DX2 analytically ! ! D27 D(15,6,7,8) -179.0987 calculate D2E/DX2 analytically ! ! D28 D(15,6,7,14) 0.5069 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 0.4539 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,13) 179.7681 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) -179.1492 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,13) 0.165 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) -0.1031 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,12) 179.2513 calculate D2E/DX2 analytically ! ! D35 D(13,8,9,10) -179.4169 calculate D2E/DX2 analytically ! ! D36 D(13,8,9,12) -0.0625 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,5) -0.9393 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) 179.5633 calculate D2E/DX2 analytically ! ! D39 D(12,9,10,5) 179.7018 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,11) 0.2044 calculate D2E/DX2 analytically ! ! D41 D(1,16,17,18) -178.8986 calculate D2E/DX2 analytically ! ! D42 D(1,16,17,26) 0.496 calculate D2E/DX2 analytically ! ! D43 D(21,16,17,18) -0.4401 calculate D2E/DX2 analytically ! ! D44 D(21,16,17,26) 178.9545 calculate D2E/DX2 analytically ! ! D45 D(1,16,21,20) 179.1305 calculate D2E/DX2 analytically ! ! D46 D(1,16,21,22) -1.1651 calculate D2E/DX2 analytically ! ! D47 D(17,16,21,20) 0.5267 calculate D2E/DX2 analytically ! ! D48 D(17,16,21,22) -179.7688 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,19) 0.0992 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,25) 179.7457 calculate D2E/DX2 analytically ! ! D51 D(26,17,18,19) -179.2956 calculate D2E/DX2 analytically ! ! D52 D(26,17,18,25) 0.3509 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) 0.1741 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,24) 179.8361 calculate D2E/DX2 analytically ! ! D55 D(25,18,19,20) -179.4733 calculate D2E/DX2 analytically ! ! D56 D(25,18,19,24) 0.1887 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,21) -0.0905 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,23) 179.8079 calculate D2E/DX2 analytically ! ! D59 D(24,19,20,21) -179.7521 calculate D2E/DX2 analytically ! ! D60 D(24,19,20,23) 0.1464 calculate D2E/DX2 analytically ! ! D61 D(19,20,21,16) -0.2636 calculate D2E/DX2 analytically ! ! D62 D(19,20,21,22) -179.9637 calculate D2E/DX2 analytically ! ! D63 D(23,20,21,16) 179.8383 calculate D2E/DX2 analytically ! ! D64 D(23,20,21,22) 0.1382 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 0.082581 0.051862 0.004769 2 6 0 0.117364 0.107268 1.488400 3 1 0 1.142031 -0.092912 1.807628 4 35 0 0.010513 2.133282 1.621015 5 6 0 -0.867166 -0.600914 2.374691 6 6 0 -2.135914 -0.093136 2.688413 7 6 0 -3.002873 -0.828914 3.494828 8 6 0 -2.611460 -2.072789 3.998717 9 6 0 -1.343867 -2.575707 3.700883 10 6 0 -0.469837 -1.839500 2.900069 11 1 0 0.518500 -2.232048 2.676907 12 1 0 -1.027887 -3.535441 4.098369 13 1 0 -3.288380 -2.641157 4.629677 14 1 0 -3.982445 -0.426415 3.734496 15 1 0 -2.436994 0.878653 2.310755 16 6 0 -0.863589 -0.413732 -0.908926 17 6 0 -2.095432 -1.063559 -0.569714 18 6 0 -2.938497 -1.499024 -1.570310 19 6 0 -2.590479 -1.308386 -2.920135 20 6 0 -1.388746 -0.680726 -3.283760 21 6 0 -0.532544 -0.240279 -2.295821 22 1 0 0.401242 0.247979 -2.555383 23 1 0 -1.137862 -0.546314 -4.329883 24 1 0 -3.263925 -1.659442 -3.696233 25 1 0 -3.869435 -1.994785 -1.318721 26 1 0 -2.358159 -1.220557 0.466461 27 1 0 0.992214 0.453693 -0.435098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485073 0.000000 3 H 2.096114 1.091752 0.000000 4 Br 2.636238 2.033158 2.504216 0.000000 5 C 2.635274 1.502110 2.148604 2.968868 0.000000 6 C 3.484923 2.560752 3.394217 3.271609 1.402134 7 C 4.740918 3.825973 4.535259 4.622367 2.422382 8 C 5.265322 4.301257 4.775927 5.497203 2.801149 9 C 4.753960 3.772086 3.991037 5.323042 2.426074 10 C 3.502168 2.475383 2.615744 4.201156 1.402850 11 H 3.542117 2.654404 2.391723 4.519852 2.161481 12 H 5.555128 4.625242 4.669801 6.272955 3.407102 13 H 6.324990 5.387072 5.838326 6.536819 3.887135 14 H 5.537512 4.705124 5.484915 5.192548 3.403598 15 H 3.514173 2.792140 3.742525 2.835511 2.158140 16 C 1.395297 2.642136 3.391917 3.694852 3.288950 17 C 2.513551 3.240855 4.132201 4.410679 3.223694 18 C 3.743398 4.612393 5.480723 5.663467 4.545332 19 C 4.189342 5.363924 6.144978 6.263568 5.612977 20 C 3.676400 5.065849 5.715995 5.825237 5.683000 21 C 2.399258 3.855321 4.434435 4.611974 4.696351 22 H 2.587351 4.056177 4.438563 4.598840 5.160922 23 H 4.542742 5.987920 6.562966 6.626627 6.710259 24 H 5.274948 6.436987 7.222115 7.306149 6.612190 25 H 4.643148 5.309720 6.205318 6.382553 4.959616 26 H 2.790954 2.989263 3.914287 4.265189 2.499672 27 H 1.087375 2.141313 2.313232 2.830610 3.530497 6 7 8 9 10 6 C 0.000000 7 C 1.394020 0.000000 8 C 2.421170 1.397974 0.000000 9 C 2.795638 2.417859 1.395859 0.000000 10 C 2.422891 2.791289 2.418264 1.395433 0.000000 11 H 3.408957 3.877866 3.401351 2.152915 1.086602 12 H 3.881387 3.404426 2.158005 1.085784 2.150246 13 H 3.404275 2.157225 1.085989 2.155938 3.402702 14 H 2.148264 1.085821 2.158694 3.403333 3.877047 15 H 1.085195 2.153609 3.404506 3.880720 3.406663 16 C 3.829156 4.913447 5.467401 5.114210 4.086110 17 C 3.399816 4.171212 4.706951 4.592325 3.909481 18 C 4.556026 5.109678 5.608049 5.611378 5.118055 19 C 5.756672 6.446062 6.960981 6.855511 6.217232 20 C 6.047344 6.969693 7.514475 7.237280 6.358215 21 C 5.237846 6.323024 6.877586 6.486365 5.436792 22 H 5.835316 7.025151 7.577503 7.082336 5.905785 23 H 7.103376 8.048865 8.594602 8.285776 7.375011 24 H 6.670039 7.243568 7.733616 7.696979 7.165929 25 H 4.762193 5.027965 5.464772 5.649105 5.420292 26 H 2.501507 3.120904 3.642429 3.650576 3.141862 27 H 4.454271 5.748923 6.247263 5.633905 4.303448 11 12 13 14 15 11 H 0.000000 12 H 2.471983 0.000000 13 H 4.298024 2.488345 0.000000 14 H 4.963598 4.304400 2.487600 0.000000 15 H 4.306445 4.966424 4.300153 2.473592 0.000000 16 C 4.251428 5.902971 6.443380 5.593638 3.809489 17 C 4.328806 5.388957 5.562877 4.742678 3.490839 18 C 5.525125 6.319125 6.314010 5.511922 4.579031 19 C 6.468832 7.527341 7.698247 6.855622 5.671764 20 C 6.447771 7.923096 8.371044 7.486512 5.901618 21 C 5.458925 7.210348 7.830796 6.949905 5.108765 22 H 5.791472 7.786468 8.578199 7.696369 5.668565 23 H 7.394615 8.943288 9.449169 8.552206 6.914937 24 H 7.433137 8.323164 8.383623 7.566528 6.573404 25 H 5.939303 6.308160 6.011560 5.292216 4.845785 26 H 3.766212 4.507668 4.496196 3.734838 2.795410 27 H 4.137896 6.367599 7.318027 6.550369 4.413589 16 17 18 19 20 16 C 0.000000 17 C 1.433449 0.000000 18 C 2.433213 1.378977 0.000000 19 C 2.797770 2.414433 1.406942 0.000000 20 C 2.446817 2.830550 2.450969 1.403689 0.000000 21 C 1.436368 2.469788 2.810590 2.401191 1.379529 22 H 2.179101 3.449115 3.895670 3.392007 2.144082 23 H 3.434494 3.914505 3.430041 2.162924 1.084150 24 H 3.883617 3.390512 2.156661 1.085862 2.155067 25 H 3.420932 2.138990 1.084308 2.161342 3.426653 26 H 2.185497 1.080432 2.136065 3.395692 3.910926 27 H 2.102604 3.442925 4.533464 4.702767 3.882107 21 22 23 24 25 21 C 0.000000 22 H 1.085230 0.000000 23 H 2.144172 2.479636 0.000000 24 H 3.381659 4.286402 2.482078 0.000000 25 H 3.894594 4.979760 4.315861 2.476219 0.000000 26 H 3.453117 4.347693 4.994862 4.282646 2.463790 27 H 2.503752 2.210695 4.550449 5.763250 5.514659 26 27 26 H 0.000000 27 H 3.852392 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 0.812619 0.864625 0.890789 2 6 0 -0.670952 0.810789 0.851275 3 1 0 -1.045794 1.186867 1.805204 4 35 0 -0.902605 2.419924 -0.369690 5 6 0 -1.452231 -0.392525 0.406337 6 6 0 -1.708244 -0.699672 -0.937575 7 6 0 -2.416198 -1.854323 -1.267536 8 6 0 -2.878598 -2.708736 -0.262302 9 6 0 -2.638598 -2.399477 1.077542 10 6 0 -1.936710 -1.241003 1.412991 11 1 0 -1.758586 -1.000953 2.457669 12 1 0 -3.004959 -3.051670 1.864530 13 1 0 -3.432998 -3.605314 -0.523381 14 1 0 -2.611869 -2.082595 -2.310902 15 1 0 -1.363253 -0.030825 -1.719415 16 6 0 1.809674 0.027989 0.388021 17 6 0 1.586703 -1.220069 -0.280868 18 6 0 2.661997 -1.967655 -0.712651 19 6 0 3.974168 -1.508618 -0.495903 20 6 0 4.224608 -0.293649 0.160964 21 6 0 3.160801 0.466358 0.601196 22 1 0 3.332467 1.409036 1.110718 23 1 0 5.243485 0.040626 0.320746 24 1 0 4.810186 -2.110309 -0.839616 25 1 0 2.498483 -2.914334 -1.215428 26 1 0 0.579702 -1.578824 -0.437642 27 1 0 1.170081 1.736767 1.432982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5133015 0.3706463 0.2450159 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 1208.4771741587 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= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515397/Gau-5307.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= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1432 491. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1480 507. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -3112.21370533 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.19739323D+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=624974013. 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= 3.38D+02 1.20D+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= 3.03D+01 1.10D+00. 81 vectors produced by pass 2 Test12= 1.54D-14 1.19D-09 XBig12= 4.14D-01 9.24D-02. 81 vectors produced by pass 3 Test12= 1.54D-14 1.19D-09 XBig12= 1.93D-03 7.94D-03. 81 vectors produced by pass 4 Test12= 1.54D-14 1.19D-09 XBig12= 2.29D-06 2.11D-04. 65 vectors produced by pass 5 Test12= 1.54D-14 1.19D-09 XBig12= 2.10D-09 6.43D-06. 7 vectors produced by pass 6 Test12= 1.54D-14 1.19D-09 XBig12= 1.90D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 1.54D-14 1.19D-09 XBig12= 1.77D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 84 vectors. Isotropic polarizability for W= 0.000000 235.10 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 -- -482.94259 -61.90420 -56.42496 -56.42090 -56.42057 Alpha occ. eigenvalues -- -10.30752 -10.29869 -10.26153 -10.25579 -10.25416 Alpha occ. eigenvalues -- -10.25007 -10.23401 -10.23362 -10.22890 -10.21242 Alpha occ. eigenvalues -- -10.21019 -10.20701 -10.20638 -10.20605 -8.61466 Alpha occ. eigenvalues -- -6.56887 -6.55593 -6.55455 -2.68433 -2.68110 Alpha occ. eigenvalues -- -2.67999 -2.66968 -2.66965 -0.91912 -0.89096 Alpha occ. eigenvalues -- -0.86060 -0.81755 -0.79715 -0.77333 -0.76279 Alpha occ. eigenvalues -- -0.74286 -0.68625 -0.65245 -0.63215 -0.62372 Alpha occ. eigenvalues -- -0.59427 -0.55832 -0.53260 -0.52763 -0.50703 Alpha occ. eigenvalues -- -0.48896 -0.47627 -0.46984 -0.46000 -0.45902 Alpha occ. eigenvalues -- -0.43819 -0.43283 -0.42930 -0.40851 -0.40373 Alpha occ. eigenvalues -- -0.39054 -0.37105 -0.36575 -0.36011 -0.33357 Alpha occ. eigenvalues -- -0.31180 -0.30562 -0.30043 -0.26916 -0.26706 Alpha virt. eigenvalues -- -0.16594 -0.06298 -0.04224 -0.02343 -0.01650 Alpha virt. eigenvalues -- 0.00125 0.06543 0.08247 0.09420 0.11577 Alpha virt. eigenvalues -- 0.11951 0.12985 0.13637 0.14049 0.15223 Alpha virt. eigenvalues -- 0.15352 0.16830 0.17604 0.18029 0.18940 Alpha virt. eigenvalues -- 0.19541 0.21359 0.23943 0.26399 0.27087 Alpha virt. eigenvalues -- 0.27940 0.28619 0.29193 0.30161 0.31824 Alpha virt. eigenvalues -- 0.33106 0.36934 0.39680 0.39945 0.41951 Alpha virt. eigenvalues -- 0.42702 0.43965 0.45216 0.46519 0.47204 Alpha virt. eigenvalues -- 0.47875 0.48807 0.49595 0.51095 0.51709 Alpha virt. eigenvalues -- 0.52041 0.52472 0.53374 0.54212 0.54907 Alpha virt. eigenvalues -- 0.55666 0.56351 0.56774 0.57529 0.57759 Alpha virt. eigenvalues -- 0.57994 0.58131 0.58885 0.59634 0.60064 Alpha virt. eigenvalues -- 0.60388 0.61085 0.62204 0.64152 0.64705 Alpha virt. eigenvalues -- 0.69078 0.69401 0.71978 0.75119 0.76107 Alpha virt. eigenvalues -- 0.79122 0.80079 0.80407 0.80982 0.82167 Alpha virt. eigenvalues -- 0.82619 0.82994 0.84088 0.84222 0.86476 Alpha virt. eigenvalues -- 0.86953 0.87274 0.88208 0.89797 0.90869 Alpha virt. eigenvalues -- 0.91126 0.92134 0.94124 0.95779 0.96380 Alpha virt. eigenvalues -- 0.99760 1.00352 1.01784 1.07179 1.08888 Alpha virt. eigenvalues -- 1.09775 1.11449 1.13380 1.14548 1.15323 Alpha virt. eigenvalues -- 1.18239 1.19935 1.20480 1.23219 1.25056 Alpha virt. eigenvalues -- 1.27467 1.32645 1.38521 1.38648 1.39139 Alpha virt. eigenvalues -- 1.41376 1.42413 1.43490 1.44203 1.44659 Alpha virt. eigenvalues -- 1.45559 1.46126 1.46407 1.48180 1.49485 Alpha virt. eigenvalues -- 1.53128 1.54604 1.58914 1.67875 1.69164 Alpha virt. eigenvalues -- 1.73611 1.75552 1.79338 1.80496 1.81904 Alpha virt. eigenvalues -- 1.83818 1.86673 1.87148 1.88657 1.89417 Alpha virt. eigenvalues -- 1.91574 1.92148 1.93438 1.95901 1.99076 Alpha virt. eigenvalues -- 1.99691 2.02147 2.04584 2.07632 2.09180 Alpha virt. eigenvalues -- 2.10596 2.11230 2.11932 2.13937 2.15534 Alpha virt. eigenvalues -- 2.17697 2.18975 2.22978 2.24127 2.25615 Alpha virt. eigenvalues -- 2.27147 2.28774 2.29412 2.31588 2.39060 Alpha virt. eigenvalues -- 2.42039 2.44115 2.51635 2.54842 2.56667 Alpha virt. eigenvalues -- 2.57055 2.59048 2.60387 2.63696 2.67727 Alpha virt. eigenvalues -- 2.69363 2.70691 2.71031 2.72560 2.73875 Alpha virt. eigenvalues -- 2.75717 2.80248 2.84045 2.95330 3.03556 Alpha virt. eigenvalues -- 3.10908 3.35184 3.39048 4.02134 4.04768 Alpha virt. eigenvalues -- 4.07181 4.08642 4.11018 4.13591 4.21211 Alpha virt. eigenvalues -- 4.28034 4.29569 4.32389 4.38150 4.46293 Alpha virt. eigenvalues -- 4.66419 4.69568 8.61666 73.51206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144831 0.289462 -0.036490 -0.034893 -0.031252 -0.003119 2 C 0.289462 5.296784 0.362496 0.223356 0.299072 -0.060820 3 H -0.036490 0.362496 0.470173 -0.030492 -0.035921 0.003760 4 Br -0.034893 0.223356 -0.030492 34.911087 -0.043691 -0.007435 5 C -0.031252 0.299072 -0.035921 -0.043691 4.780079 0.532787 6 C -0.003119 -0.060820 0.003760 -0.007435 0.532787 4.986386 7 C -0.000055 0.006626 -0.000108 0.000543 -0.023208 0.518088 8 C 0.000015 0.000346 0.000010 -0.000009 -0.033939 -0.036915 9 C -0.000151 0.005714 0.000141 -0.000095 -0.022504 -0.044254 10 C -0.000610 -0.049345 -0.002969 0.002239 0.529836 -0.040845 11 H 0.000362 -0.007305 0.004730 0.000037 -0.047566 0.004992 12 H 0.000001 -0.000184 -0.000008 0.000002 0.003826 0.000744 13 H 0.000000 0.000006 -0.000000 -0.000000 0.000571 0.004661 14 H 0.000000 -0.000167 0.000002 0.000003 0.003568 -0.038202 15 H 0.000331 -0.011153 0.000136 0.009215 -0.045521 0.363481 16 C 0.473339 -0.026398 0.002704 -0.002610 -0.007500 0.000751 17 C -0.051624 -0.008838 -0.000032 -0.000291 0.000830 -0.006355 18 C 0.007671 0.000166 0.000004 0.000014 0.000390 0.000304 19 C 0.000219 -0.000000 0.000000 0.000003 -0.000007 -0.000005 20 C 0.006385 -0.000222 0.000002 0.000016 0.000003 -0.000000 21 C -0.029161 0.004983 -0.000154 -0.000945 -0.000072 -0.000025 22 H -0.006339 0.000275 -0.000006 -0.000028 0.000000 0.000000 23 H -0.000168 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 H -0.000180 0.000001 -0.000000 0.000000 0.000010 0.000013 26 H -0.007376 -0.000090 0.000007 0.000001 0.003507 0.007028 27 H 0.353511 -0.041143 -0.004958 -0.001108 0.003678 -0.000069 7 8 9 10 11 12 1 C -0.000055 0.000015 -0.000151 -0.000610 0.000362 0.000001 2 C 0.006626 0.000346 0.005714 -0.049345 -0.007305 -0.000184 3 H -0.000108 0.000010 0.000141 -0.002969 0.004730 -0.000008 4 Br 0.000543 -0.000009 -0.000095 0.002239 0.000037 0.000002 5 C -0.023208 -0.033939 -0.022504 0.529836 -0.047566 0.003826 6 C 0.518088 -0.036915 -0.044254 -0.040845 0.004992 0.000744 7 C 4.872649 0.539735 -0.026531 -0.044329 0.000262 0.004278 8 C 0.539735 4.858758 0.544664 -0.037791 0.004428 -0.039779 9 C -0.026531 0.544664 4.859208 0.530395 -0.035887 0.363492 10 C -0.044329 -0.037791 0.530395 4.946570 0.361818 -0.038354 11 H 0.000262 0.004428 -0.035887 0.361818 0.547103 -0.004994 12 H 0.004278 -0.039779 0.363492 -0.038354 -0.004994 0.550441 13 H -0.040649 0.364356 -0.040740 0.004698 -0.000152 -0.004997 14 H 0.363618 -0.039637 0.004262 0.000769 0.000014 -0.000159 15 H -0.036875 0.004360 0.000277 0.005042 -0.000142 0.000014 16 C 0.000034 0.000014 0.000010 -0.000252 0.000097 0.000000 17 C -0.001310 -0.000074 0.000078 0.000452 -0.000008 -0.000001 18 C -0.000028 -0.000014 -0.000010 0.000029 0.000001 -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 0.000000 0.000000 -0.000012 -0.000001 -0.000000 22 H 0.000000 0.000000 -0.000000 -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 0.000002 -0.000002 -0.000001 -0.000000 -0.000000 -0.000000 26 H 0.002523 0.000521 -0.000034 -0.000894 0.000048 0.000002 27 H 0.000001 -0.000000 0.000002 -0.000032 -0.000047 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000331 0.473339 -0.051624 0.007671 2 C 0.000006 -0.000167 -0.011153 -0.026398 -0.008838 0.000166 3 H -0.000000 0.000002 0.000136 0.002704 -0.000032 0.000004 4 Br -0.000000 0.000003 0.009215 -0.002610 -0.000291 0.000014 5 C 0.000571 0.003568 -0.045521 -0.007500 0.000830 0.000390 6 C 0.004661 -0.038202 0.363481 0.000751 -0.006355 0.000304 7 C -0.040649 0.363618 -0.036875 0.000034 -0.001310 -0.000028 8 C 0.364356 -0.039637 0.004360 0.000014 -0.000074 -0.000014 9 C -0.040740 0.004262 0.000277 0.000010 0.000078 -0.000010 10 C 0.004698 0.000769 0.005042 -0.000252 0.000452 0.000029 11 H -0.000152 0.000014 -0.000142 0.000097 -0.000008 0.000001 12 H -0.004997 -0.000159 0.000014 0.000000 -0.000001 -0.000000 13 H 0.552987 -0.004974 -0.000148 -0.000000 -0.000001 -0.000000 14 H -0.004974 0.549764 -0.004796 0.000000 -0.000019 0.000001 15 H -0.000148 -0.004796 0.541010 0.000201 0.000280 -0.000008 16 C -0.000000 0.000000 0.000201 4.642015 0.476492 -0.015291 17 C -0.000001 -0.000019 0.000280 0.476492 4.968705 0.523909 18 C -0.000000 0.000001 -0.000008 -0.015291 0.523909 4.874614 19 C 0.000000 0.000000 -0.000000 -0.028780 -0.032001 0.506683 20 C -0.000000 -0.000000 -0.000000 -0.022998 -0.036067 -0.028529 21 C 0.000000 -0.000000 -0.000003 0.449939 -0.052095 -0.040906 22 H 0.000000 -0.000000 0.000000 -0.043626 0.004021 0.000124 23 H -0.000000 -0.000000 -0.000000 0.003124 0.000453 0.003751 24 H 0.000000 0.000000 0.000000 0.000422 0.004484 -0.036550 25 H -0.000000 -0.000000 0.000001 0.003017 -0.033433 0.368040 26 H 0.000003 0.000048 -0.000401 -0.040715 0.353525 -0.034622 27 H 0.000000 -0.000000 -0.000016 -0.034839 0.004597 -0.000131 19 20 21 22 23 24 1 C 0.000219 0.006385 -0.029161 -0.006339 -0.000168 -0.000000 2 C -0.000000 -0.000222 0.004983 0.000275 0.000001 -0.000000 3 H 0.000000 0.000002 -0.000154 -0.000006 -0.000000 0.000000 4 Br 0.000003 0.000016 -0.000945 -0.000028 -0.000000 -0.000000 5 C -0.000007 0.000003 -0.000072 0.000000 -0.000000 0.000000 6 C -0.000005 -0.000000 -0.000025 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 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000012 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000001 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 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 -0.000000 -0.000003 0.000000 -0.000000 0.000000 16 C -0.028780 -0.022998 0.449939 -0.043626 0.003124 0.000422 17 C -0.032001 -0.036067 -0.052095 0.004021 0.000453 0.004484 18 C 0.506683 -0.028529 -0.040906 0.000124 0.003751 -0.036550 19 C 4.848098 0.513888 -0.029670 0.004143 -0.036394 0.364018 20 C 0.513888 4.867336 0.522921 -0.033289 0.367631 -0.037039 21 C -0.029670 0.522921 4.969658 0.363967 -0.033102 0.004481 22 H 0.004143 -0.033289 0.363967 0.493953 -0.004264 -0.000131 23 H -0.036394 0.367631 -0.033102 -0.004264 0.501402 -0.004395 24 H 0.364018 -0.037039 0.004481 -0.000131 -0.004395 0.497604 25 H -0.036970 0.003768 0.000535 0.000012 -0.000121 -0.004339 26 H 0.004346 0.000077 0.004380 -0.000096 0.000012 -0.000130 27 H 0.000000 0.000515 -0.005936 0.006166 -0.000016 -0.000000 25 26 27 1 C -0.000180 -0.007376 0.353511 2 C 0.000001 -0.000090 -0.041143 3 H -0.000000 0.000007 -0.004958 4 Br 0.000000 0.000001 -0.001108 5 C 0.000010 0.003507 0.003678 6 C 0.000013 0.007028 -0.000069 7 C 0.000002 0.002523 0.000001 8 C -0.000002 0.000521 -0.000000 9 C -0.000001 -0.000034 0.000002 10 C -0.000000 -0.000894 -0.000032 11 H -0.000000 0.000048 -0.000047 12 H -0.000000 0.000002 -0.000000 13 H -0.000000 0.000003 0.000000 14 H -0.000000 0.000048 -0.000000 15 H 0.000001 -0.000401 -0.000016 16 C 0.003017 -0.040715 -0.034839 17 C -0.033433 0.353525 0.004597 18 C 0.368040 -0.034622 -0.000131 19 C -0.036970 0.004346 0.000000 20 C 0.003768 0.000077 0.000515 21 C 0.000535 0.004380 -0.005936 22 H 0.000012 -0.000096 0.006166 23 H -0.000121 0.000012 -0.000016 24 H -0.004339 -0.000130 -0.000000 25 H 0.502893 -0.004357 0.000002 26 H -0.004357 0.498099 -0.000014 27 H 0.000002 -0.000014 0.465071 Mulliken charges: 1 1 C -0.074706 2 C -0.283625 3 H 0.266976 4 Br -0.024918 5 C 0.133024 6 C -0.184948 7 C -0.135268 8 C -0.129046 9 C -0.138034 10 C -0.166414 11 H 0.172210 12 H 0.165677 13 H 0.164378 14 H 0.165903 15 H 0.174718 16 C 0.170852 17 C -0.115675 18 C -0.129613 19 C -0.077570 20 C -0.124397 21 C -0.128783 22 H 0.215119 23 H 0.202086 24 H 0.211576 25 H 0.201109 26 H 0.214603 27 H 0.254766 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180059 2 C -0.016649 4 Br -0.024918 5 C 0.133024 6 C -0.010231 7 C 0.030635 8 C 0.035332 9 C 0.027643 10 C 0.005797 16 C 0.170852 17 C 0.098928 18 C 0.071496 19 C 0.134006 20 C 0.077689 21 C 0.086336 APT charges: 1 1 C 1.147292 2 C 0.443938 3 H 0.045179 4 Br -0.553115 5 C -0.178475 6 C -0.047454 7 C -0.053727 8 C 0.028727 9 C -0.036884 10 C -0.011761 11 H 0.046879 12 H 0.030182 13 H 0.032194 14 H 0.034282 15 H 0.070406 16 C -0.840558 17 C 0.303935 18 C -0.416298 19 C 0.436697 20 C -0.370614 21 C 0.419725 22 H 0.079966 23 H 0.069779 24 H 0.071486 25 H 0.070251 26 H 0.131129 27 H 0.046839 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.194131 2 C 0.489117 4 Br -0.553115 5 C -0.178475 6 C 0.022952 7 C -0.019445 8 C 0.060921 9 C -0.006702 10 C 0.035118 16 C -0.840558 17 C 0.435064 18 C -0.346046 19 C 0.508183 20 C -0.300834 21 C 0.499691 Electronic spatial extent (au): = 4321.4004 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2857 Y= -2.3480 Z= 2.1009 Tot= 7.9377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4751 YY= -79.6368 ZZ= -85.7945 XY= 0.7228 XZ= -0.6008 YZ= 7.1801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1604 YY= -6.0013 ZZ= -12.1590 XY= 0.7228 XZ= -0.6008 YZ= 7.1801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 137.5847 YYY= 49.3117 ZZZ= -3.0960 XYY= -5.9848 XXY= -23.5694 XXZ= -6.9600 XZZ= -20.5723 YZZ= 22.8963 YYZ= -10.8063 XYZ= 18.5329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2452.7747 YYYY= -1625.8886 ZZZZ= -438.9819 XXXY= -137.1586 XXXZ= -7.7055 YYYX= -41.6889 YYYZ= -11.6072 ZZZX= 6.4621 ZZZY= -16.1234 XXYY= -642.9199 XXZZ= -579.0559 YYZZ= -331.0628 XXYZ= 52.0265 YYXZ= -13.5824 ZZXY= -1.5124 N-N= 1.208477174159D+03 E-N=-9.781296535472D+03 KE= 3.091078361152D+03 Exact polarizability: 278.560 -15.819 259.837 -4.701 23.437 166.912 Approx polarizability: 318.249 -30.815 326.457 -7.602 29.754 222.718 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 --- -4.5242 0.0051 0.0118 0.0136 7.9697 13.3598 Low frequencies --- 33.1327 37.9056 60.7412 Diagonal vibrational polarizability: 185.8978105 102.8511548 10.6224243 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 -- 32.7636 37.8712 60.6762 Red. masses -- 4.1569 5.9516 5.2409 Frc consts -- 0.0026 0.0050 0.0114 IR Inten -- 1.8478 4.4216 6.7241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.05 -0.04 -0.05 0.10 -0.08 -0.00 0.12 2 6 -0.04 0.02 -0.01 -0.03 -0.06 0.05 -0.08 0.03 0.06 3 1 -0.08 0.05 -0.03 -0.08 -0.02 0.01 -0.14 0.06 0.02 4 35 0.05 -0.00 -0.05 0.10 -0.08 -0.02 0.10 -0.00 -0.02 5 6 -0.03 0.01 -0.00 -0.05 -0.04 0.03 -0.05 0.02 0.02 6 6 -0.17 0.06 0.02 0.03 -0.09 0.03 -0.02 0.04 0.01 7 6 -0.14 0.03 0.04 -0.03 -0.05 0.03 0.07 -0.00 -0.03 8 6 0.04 -0.05 0.05 -0.18 0.03 0.03 0.13 -0.07 -0.06 9 6 0.18 -0.10 0.04 -0.25 0.07 0.04 0.09 -0.09 -0.05 10 6 0.14 -0.08 0.01 -0.19 0.04 0.04 -0.00 -0.04 -0.01 11 1 0.25 -0.12 0.00 -0.25 0.07 0.04 -0.03 -0.06 0.00 12 1 0.31 -0.17 0.05 -0.36 0.14 0.04 0.14 -0.14 -0.07 13 1 0.06 -0.07 0.07 -0.23 0.06 0.03 0.21 -0.11 -0.09 14 1 -0.25 0.08 0.05 0.02 -0.08 0.03 0.10 0.01 -0.04 15 1 -0.30 0.12 0.01 0.12 -0.14 0.02 -0.05 0.08 0.03 16 6 -0.04 0.01 0.03 -0.00 0.02 0.04 -0.10 -0.01 0.10 17 6 -0.04 0.09 -0.12 0.04 0.07 -0.06 -0.12 -0.06 0.20 18 6 -0.04 0.10 -0.13 0.07 0.16 -0.15 -0.13 -0.03 0.11 19 6 -0.04 0.03 0.01 0.05 0.19 -0.12 -0.13 0.06 -0.10 20 6 -0.04 -0.05 0.15 0.01 0.14 -0.01 -0.11 0.11 -0.20 21 6 -0.04 -0.05 0.15 -0.02 0.05 0.08 -0.09 0.06 -0.07 22 1 -0.04 -0.11 0.26 -0.06 0.01 0.16 -0.08 0.10 -0.14 23 1 -0.04 -0.10 0.25 -0.01 0.17 0.01 -0.11 0.18 -0.36 24 1 -0.04 0.03 -0.00 0.07 0.27 -0.19 -0.14 0.10 -0.19 25 1 -0.05 0.16 -0.25 0.10 0.20 -0.23 -0.15 -0.07 0.20 26 1 -0.05 0.15 -0.23 0.05 0.04 -0.08 -0.11 -0.13 0.37 27 1 -0.05 -0.04 0.12 -0.07 -0.09 0.18 -0.08 -0.01 0.12 4 5 6 A A A Frequencies -- 76.6341 118.2396 141.1276 Red. masses -- 4.3097 5.8887 6.1982 Frc consts -- 0.0149 0.0485 0.0727 IR Inten -- 1.4099 18.0302 9.1788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 0.08 -0.02 0.14 -0.04 -0.14 -0.03 2 6 -0.03 0.04 0.01 0.08 0.05 -0.00 -0.04 -0.03 -0.15 3 1 -0.02 0.05 0.00 0.04 0.06 -0.02 -0.04 -0.06 -0.14 4 35 -0.01 0.05 0.00 -0.09 -0.04 -0.06 0.01 0.14 0.02 5 6 -0.02 0.04 0.02 0.10 0.03 0.01 -0.07 -0.01 -0.13 6 6 0.14 -0.07 0.01 0.07 0.07 0.00 -0.12 -0.11 -0.10 7 6 0.25 -0.14 0.02 0.01 0.11 -0.01 -0.11 -0.15 0.02 8 6 0.19 -0.09 0.04 -0.02 0.12 -0.02 -0.03 -0.11 0.10 9 6 -0.00 0.04 0.04 0.03 0.07 -0.02 0.02 -0.01 0.07 10 6 -0.10 0.11 0.03 0.09 0.02 -0.00 -0.01 0.04 -0.05 11 1 -0.23 0.20 0.03 0.12 -0.01 -0.00 0.03 0.11 -0.08 12 1 -0.07 0.09 0.05 0.01 0.06 -0.03 0.07 0.03 0.13 13 1 0.29 -0.15 0.04 -0.08 0.16 -0.03 -0.01 -0.14 0.18 14 1 0.39 -0.24 0.02 -0.01 0.14 -0.02 -0.16 -0.23 0.05 15 1 0.20 -0.11 -0.00 0.09 0.07 0.01 -0.17 -0.15 -0.16 16 6 -0.04 -0.03 0.00 0.06 -0.10 0.26 -0.01 -0.17 0.09 17 6 -0.07 0.03 -0.10 0.01 -0.06 0.19 0.08 -0.19 0.08 18 6 -0.09 0.04 -0.15 -0.03 0.03 -0.07 0.15 -0.06 0.00 19 6 -0.08 -0.04 -0.07 -0.01 0.06 -0.22 0.11 0.09 -0.08 20 6 -0.05 -0.11 0.05 0.04 -0.04 -0.04 0.02 0.08 -0.02 21 6 -0.03 -0.10 0.08 0.09 -0.13 0.20 -0.04 -0.08 0.09 22 1 -0.01 -0.15 0.16 0.13 -0.19 0.30 -0.11 -0.09 0.13 23 1 -0.04 -0.17 0.12 0.06 -0.04 -0.13 -0.01 0.18 -0.06 24 1 -0.09 -0.03 -0.11 -0.04 0.15 -0.46 0.16 0.21 -0.19 25 1 -0.11 0.09 -0.24 -0.07 0.09 -0.16 0.23 -0.06 -0.02 26 1 -0.07 0.08 -0.15 0.00 -0.08 0.31 0.11 -0.29 0.12 27 1 0.00 -0.03 0.04 0.08 0.02 0.08 -0.04 -0.13 -0.04 7 8 9 A A A Frequencies -- 193.7240 250.4446 262.2835 Red. masses -- 4.8810 4.8161 6.3980 Frc consts -- 0.1079 0.1780 0.2593 IR Inten -- 2.2288 2.9726 2.7671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.05 -0.06 -0.02 -0.02 0.04 0.04 -0.01 2 6 -0.04 0.05 0.09 -0.01 -0.00 0.04 0.01 -0.05 0.09 3 1 0.07 0.12 0.11 -0.04 0.03 0.01 0.06 0.08 0.06 4 35 -0.02 -0.03 -0.03 0.01 0.06 -0.03 -0.01 0.11 -0.07 5 6 -0.11 0.11 0.13 0.15 -0.10 0.08 -0.07 -0.10 0.21 6 6 -0.06 0.19 0.11 0.24 -0.09 0.07 -0.05 -0.03 0.19 7 6 0.06 0.16 0.02 0.07 0.03 0.02 -0.01 0.00 0.02 8 6 0.14 0.04 -0.04 -0.15 0.12 -0.00 -0.04 -0.12 -0.10 9 6 0.03 0.01 -0.01 0.01 -0.03 0.00 -0.13 -0.21 -0.06 10 6 -0.10 0.06 0.09 0.19 -0.16 0.06 -0.16 -0.21 0.11 11 1 -0.16 0.02 0.11 0.25 -0.23 0.06 -0.24 -0.34 0.15 12 1 0.06 -0.08 -0.07 -0.06 -0.03 -0.03 -0.15 -0.29 -0.14 13 1 0.27 -0.02 -0.11 -0.39 0.28 -0.03 0.01 -0.12 -0.22 14 1 0.11 0.20 -0.00 0.07 0.08 0.01 0.05 0.13 -0.02 15 1 -0.09 0.27 0.17 0.34 -0.11 0.10 -0.03 0.04 0.26 16 6 -0.06 -0.15 -0.07 -0.13 -0.08 -0.05 0.10 0.05 0.04 17 6 0.06 -0.17 -0.08 -0.05 -0.10 -0.06 0.06 0.05 0.06 18 6 0.17 -0.07 -0.04 0.01 -0.02 -0.03 0.01 0.01 -0.00 19 6 0.13 0.04 0.01 -0.02 0.05 0.03 0.04 -0.05 -0.05 20 6 -0.01 0.06 0.03 -0.11 0.05 0.05 0.10 -0.07 -0.02 21 6 -0.10 -0.05 -0.02 -0.17 -0.02 -0.01 0.14 -0.01 0.01 22 1 -0.20 -0.04 -0.01 -0.25 -0.01 -0.01 0.21 -0.02 -0.00 23 1 -0.05 0.15 0.08 -0.14 0.11 0.10 0.12 -0.13 -0.04 24 1 0.19 0.11 0.04 0.03 0.09 0.06 0.00 -0.07 -0.10 25 1 0.28 -0.08 -0.06 0.09 -0.03 -0.04 -0.06 0.03 -0.02 26 1 0.10 -0.25 -0.15 -0.02 -0.18 -0.09 0.04 0.10 0.09 27 1 0.07 -0.11 -0.11 0.02 -0.02 -0.06 -0.00 0.10 -0.08 10 11 12 A A A Frequencies -- 330.4484 392.3977 415.4836 Red. masses -- 3.2449 2.8844 2.9803 Frc consts -- 0.2088 0.2617 0.3031 IR Inten -- 23.3517 2.9425 3.1883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 0.28 0.00 0.05 -0.09 -0.01 -0.00 -0.00 2 6 -0.02 0.00 0.03 0.01 0.01 -0.02 -0.00 -0.03 0.01 3 1 -0.14 0.03 -0.03 0.06 -0.00 0.00 -0.01 -0.03 0.01 4 35 -0.02 0.02 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.00 6 6 0.01 -0.00 -0.01 -0.01 0.01 0.02 0.19 -0.11 -0.02 7 6 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.17 0.11 0.01 8 6 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 9 6 0.01 0.01 0.01 -0.02 0.00 -0.00 0.18 -0.10 -0.00 10 6 0.02 0.01 -0.01 0.01 -0.02 0.01 -0.18 0.11 0.01 11 1 0.03 0.01 -0.01 0.03 -0.04 0.01 -0.39 0.25 0.01 12 1 0.01 0.02 0.01 -0.05 0.01 -0.01 0.37 -0.22 -0.01 13 1 -0.02 0.02 0.02 -0.00 0.00 -0.01 0.01 0.01 0.01 14 1 0.01 -0.02 0.00 0.05 -0.01 -0.00 -0.38 0.23 0.02 15 1 0.02 -0.01 -0.02 -0.03 0.03 0.03 0.40 -0.22 -0.02 16 6 0.01 -0.03 0.06 -0.00 0.04 -0.07 -0.00 0.02 -0.02 17 6 0.02 0.07 -0.15 -0.01 0.07 -0.13 0.00 0.01 -0.01 18 6 0.02 -0.03 0.02 -0.01 -0.11 0.21 -0.00 -0.01 0.02 19 6 0.03 -0.09 0.11 -0.01 0.05 -0.08 -0.00 0.01 -0.02 20 6 0.02 0.06 -0.16 -0.01 0.06 -0.10 -0.00 -0.00 -0.00 21 6 0.03 -0.01 -0.03 -0.00 -0.10 0.20 -0.00 -0.01 0.02 22 1 0.04 -0.02 -0.00 -0.00 -0.27 0.50 0.00 -0.03 0.06 23 1 0.02 0.12 -0.28 -0.01 0.11 -0.20 -0.00 -0.00 -0.00 24 1 0.03 -0.21 0.32 -0.02 0.13 -0.22 -0.00 0.02 -0.04 25 1 0.01 -0.05 0.07 -0.00 -0.21 0.39 -0.01 -0.03 0.06 26 1 0.02 0.14 -0.30 -0.02 0.20 -0.36 0.00 0.01 -0.02 27 1 0.01 -0.33 0.57 0.00 0.02 -0.05 -0.02 -0.01 0.02 13 14 15 A A A Frequencies -- 451.5094 472.7052 528.4453 Red. masses -- 4.0361 3.2785 5.6342 Frc consts -- 0.4848 0.4316 0.9270 IR Inten -- 13.2859 11.6387 38.5191 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.07 -0.05 0.08 -0.14 0.02 0.28 0.11 2 6 0.20 -0.09 -0.05 -0.08 0.09 -0.06 -0.00 0.25 0.15 3 1 0.23 -0.10 -0.03 0.04 0.09 -0.01 -0.14 0.20 0.12 4 35 0.00 0.01 -0.00 0.01 -0.02 0.02 0.00 -0.01 0.01 5 6 0.18 -0.10 0.01 -0.13 0.08 0.02 0.19 0.05 -0.01 6 6 -0.03 0.01 0.03 0.03 -0.03 0.02 -0.01 -0.06 0.03 7 6 -0.08 0.05 0.01 0.05 -0.04 -0.00 -0.12 -0.05 0.05 8 6 0.12 -0.09 -0.02 -0.10 0.04 -0.01 -0.02 -0.20 -0.04 9 6 -0.08 0.03 -0.01 0.07 -0.05 -0.01 -0.07 0.01 -0.09 10 6 -0.05 0.01 0.01 0.00 -0.01 0.01 0.01 0.01 -0.13 11 1 -0.18 0.07 0.02 0.07 -0.07 0.01 -0.17 0.01 -0.10 12 1 -0.20 0.10 -0.01 0.19 -0.13 -0.02 -0.13 0.17 0.02 13 1 0.25 -0.16 -0.03 -0.18 0.09 -0.01 0.02 -0.23 -0.02 14 1 -0.21 0.15 0.01 0.16 -0.08 -0.02 -0.22 0.11 0.04 15 1 -0.14 0.08 0.04 0.14 -0.09 0.01 -0.16 -0.10 -0.08 16 6 0.02 -0.14 0.11 0.01 -0.08 0.20 -0.15 0.03 0.04 17 6 -0.09 -0.03 -0.04 0.02 0.03 -0.00 0.02 -0.02 -0.02 18 6 -0.08 0.03 -0.06 0.01 0.05 -0.08 0.11 0.02 0.01 19 6 -0.10 0.03 0.15 0.02 -0.09 0.11 0.16 -0.08 -0.03 20 6 -0.05 0.14 -0.06 0.01 0.05 -0.14 -0.02 -0.06 -0.05 21 6 -0.05 0.03 0.05 0.03 -0.03 0.05 -0.10 -0.13 -0.06 22 1 -0.15 0.05 0.04 0.05 -0.02 0.02 -0.02 -0.15 -0.06 23 1 -0.04 0.18 -0.20 0.01 0.14 -0.32 -0.09 0.10 0.01 24 1 -0.09 -0.04 0.32 0.02 -0.19 0.28 0.16 -0.07 -0.04 25 1 0.01 0.08 -0.18 -0.02 0.14 -0.24 0.06 0.04 -0.01 26 1 -0.10 0.07 -0.17 0.02 0.14 -0.20 0.09 -0.15 -0.17 27 1 0.14 0.11 -0.26 -0.06 0.25 -0.42 0.18 0.30 -0.01 16 17 18 A A A Frequencies -- 535.5951 608.4195 615.8851 Red. masses -- 4.6898 4.9447 6.4911 Frc consts -- 0.7926 1.0784 1.4507 IR Inten -- 105.6000 25.1563 1.2913 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.06 0.06 0.01 0.05 -0.03 -0.01 -0.00 -0.00 2 6 0.18 0.15 0.05 0.05 -0.23 0.36 -0.03 -0.03 -0.08 3 1 0.28 0.15 0.09 0.07 -0.29 0.40 -0.05 -0.01 -0.09 4 35 -0.01 -0.01 -0.00 -0.00 0.02 -0.03 0.00 -0.00 0.00 5 6 -0.09 0.21 0.03 -0.04 0.04 -0.11 -0.03 -0.06 0.01 6 6 -0.03 -0.05 0.06 0.02 0.14 -0.17 -0.01 -0.02 -0.00 7 6 0.02 -0.11 0.04 0.08 0.02 0.10 -0.00 0.00 -0.06 8 6 -0.19 -0.08 -0.04 -0.04 0.03 0.10 0.03 0.05 -0.01 9 6 0.07 -0.07 -0.10 -0.01 -0.10 0.10 0.01 0.02 0.02 10 6 -0.03 0.03 -0.09 -0.05 -0.03 -0.18 0.00 -0.00 0.08 11 1 0.05 -0.15 -0.06 0.09 0.03 -0.21 0.01 0.02 0.07 12 1 0.30 -0.11 -0.02 0.12 -0.08 0.17 -0.02 -0.03 -0.04 13 1 -0.22 -0.07 -0.02 -0.05 0.07 -0.03 0.03 0.05 0.03 14 1 0.25 -0.13 -0.00 0.09 -0.17 0.14 -0.01 -0.01 -0.05 15 1 0.08 -0.22 -0.05 0.01 0.05 -0.25 0.03 0.02 0.05 16 6 0.06 -0.07 -0.10 -0.01 -0.03 0.03 -0.11 -0.09 -0.04 17 6 -0.11 -0.07 -0.04 -0.03 0.00 -0.00 -0.29 0.01 0.01 18 6 -0.07 -0.01 0.02 -0.00 0.03 0.03 -0.04 0.32 0.17 19 6 -0.10 0.12 0.03 0.02 0.00 0.02 0.11 0.09 0.05 20 6 0.04 0.07 0.08 0.03 0.01 -0.02 0.34 0.00 -0.01 21 6 0.01 0.03 -0.01 -0.01 -0.05 -0.00 0.04 -0.27 -0.15 22 1 -0.12 0.04 0.01 -0.02 -0.05 0.01 -0.10 -0.25 -0.14 23 1 0.06 -0.01 0.10 0.02 0.06 -0.06 0.28 0.15 0.08 24 1 -0.11 0.12 -0.00 -0.01 0.00 -0.05 -0.14 -0.19 -0.09 25 1 0.07 -0.06 0.06 0.01 0.08 -0.07 0.09 0.30 0.17 26 1 -0.13 -0.04 0.05 -0.03 0.06 -0.17 -0.22 -0.17 -0.06 27 1 0.33 -0.13 0.10 0.01 0.20 -0.28 -0.00 -0.03 0.03 19 20 21 A A A Frequencies -- 639.5256 650.7444 692.1710 Red. masses -- 5.2781 1.7896 4.9092 Frc consts -- 1.2719 0.4465 1.3858 IR Inten -- 9.5687 59.3777 0.8070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 0.00 0.02 -0.01 -0.12 -0.16 -0.11 2 6 -0.05 0.16 -0.23 0.01 -0.03 0.04 -0.19 0.06 0.20 3 1 -0.06 0.16 -0.24 0.02 -0.04 0.05 -0.08 0.04 0.26 4 35 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 5 6 0.03 0.03 -0.07 -0.01 0.00 0.01 -0.03 0.10 0.02 6 6 0.14 0.16 -0.04 -0.02 -0.01 0.00 0.13 -0.10 0.02 7 6 0.06 0.16 0.25 -0.01 -0.02 -0.03 -0.14 0.04 0.03 8 6 0.01 -0.07 0.08 -0.01 0.01 -0.01 0.10 -0.14 -0.02 9 6 -0.16 -0.20 0.11 0.02 0.02 -0.01 -0.08 0.14 -0.07 10 6 -0.06 -0.14 -0.17 0.00 0.02 0.02 0.16 -0.02 -0.07 11 1 -0.06 -0.05 -0.19 0.02 -0.00 0.02 0.15 -0.08 -0.05 12 1 -0.18 -0.09 0.19 0.03 0.00 -0.02 -0.22 0.32 0.01 13 1 0.07 -0.00 -0.26 -0.00 -0.01 0.03 0.13 -0.18 0.05 14 1 -0.03 0.14 0.27 0.02 -0.03 -0.03 -0.30 0.21 0.02 15 1 0.10 0.08 -0.12 -0.01 -0.01 0.01 0.10 -0.14 -0.02 16 6 0.01 0.02 -0.06 -0.01 0.07 -0.12 0.07 -0.04 -0.03 17 6 -0.02 -0.01 0.02 0.01 -0.03 0.07 -0.03 -0.03 -0.00 18 6 -0.02 0.03 -0.03 0.00 0.06 -0.10 -0.06 -0.02 -0.02 19 6 -0.02 0.01 0.02 0.01 -0.03 0.04 -0.09 0.05 0.04 20 6 0.04 0.03 -0.02 -0.01 0.05 -0.11 0.14 0.04 0.01 21 6 0.03 -0.01 0.02 -0.01 -0.05 0.08 0.14 0.05 0.04 22 1 0.01 -0.06 0.13 0.01 -0.26 0.46 0.07 0.04 0.09 23 1 0.05 -0.05 0.07 -0.01 -0.07 0.15 0.20 -0.09 -0.07 24 1 -0.03 -0.10 0.18 0.02 -0.26 0.48 -0.13 -0.01 0.01 25 1 0.01 -0.05 0.10 0.00 -0.08 0.16 0.03 -0.01 -0.06 26 1 -0.02 -0.12 0.24 0.02 -0.25 0.46 -0.07 0.08 -0.00 27 1 -0.01 -0.16 0.16 0.01 -0.03 0.06 -0.08 -0.10 -0.24 22 23 24 A A A Frequencies -- 716.6870 757.9220 790.8059 Red. masses -- 1.6688 4.6369 2.1277 Frc consts -- 0.5050 1.5694 0.7840 IR Inten -- 56.5584 4.0075 24.5532 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.03 -0.12 -0.16 -0.09 -0.06 0.02 0.01 2 6 0.06 -0.02 -0.02 0.06 -0.17 -0.07 -0.09 0.03 0.02 3 1 0.06 -0.00 -0.03 0.14 -0.19 -0.03 -0.20 0.01 -0.02 4 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.10 0.03 -0.00 0.10 0.07 0.03 0.16 -0.10 -0.01 6 6 0.04 -0.03 -0.03 -0.01 0.03 0.18 -0.06 0.04 0.02 7 6 -0.10 0.06 -0.02 0.03 0.03 0.19 -0.00 0.00 0.01 8 6 0.04 0.01 0.01 -0.12 -0.11 -0.04 -0.09 0.05 0.00 9 6 -0.11 0.04 0.03 0.05 0.10 -0.15 0.00 0.02 -0.01 10 6 0.03 -0.04 0.02 0.01 0.10 -0.11 -0.06 0.05 -0.01 11 1 0.43 -0.25 0.00 0.10 -0.10 -0.09 0.07 -0.04 -0.01 12 1 0.22 -0.18 -0.01 0.35 0.12 -0.00 0.45 -0.23 -0.01 13 1 0.48 -0.26 -0.02 0.08 -0.23 -0.06 0.40 -0.25 -0.01 14 1 0.22 -0.17 -0.03 0.34 0.13 0.11 0.43 -0.23 -0.02 15 1 0.41 -0.23 -0.04 0.02 -0.08 0.10 0.06 -0.04 0.01 16 6 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.00 -0.02 0.03 17 6 0.01 0.01 -0.00 0.04 0.12 0.07 -0.02 -0.05 -0.05 18 6 0.01 0.01 0.01 0.02 0.13 0.07 -0.02 -0.07 -0.03 19 6 0.02 -0.01 -0.01 0.07 -0.07 -0.03 -0.04 0.04 -0.01 20 6 -0.04 -0.01 -0.00 -0.08 -0.05 -0.02 0.08 0.02 0.01 21 6 -0.04 -0.01 -0.01 -0.07 -0.04 -0.01 0.07 0.04 -0.01 22 1 -0.02 -0.01 -0.03 -0.03 -0.00 -0.10 0.05 -0.01 0.10 23 1 -0.06 0.03 0.01 -0.12 0.09 -0.04 0.12 -0.14 0.11 24 1 0.04 0.01 -0.01 0.04 -0.07 -0.09 -0.05 -0.02 0.09 25 1 -0.01 0.01 0.02 -0.16 0.18 0.05 0.08 -0.13 0.06 26 1 0.02 -0.01 0.00 0.06 0.09 0.06 -0.02 -0.05 -0.01 27 1 0.03 0.03 0.04 -0.23 -0.21 0.04 -0.05 0.08 -0.09 25 26 27 A A A Frequencies -- 792.4163 839.6366 866.0477 Red. masses -- 1.7215 1.3054 1.7961 Frc consts -- 0.6369 0.5422 0.7937 IR Inten -- 36.6217 0.7228 5.7634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 0.01 -0.02 0.03 -0.01 0.10 0.05 2 6 0.02 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.10 -0.05 3 1 0.04 -0.00 0.00 -0.03 0.03 -0.04 -0.10 -0.08 -0.10 4 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.03 0.02 0.00 -0.01 -0.00 -0.00 -0.06 0.02 -0.00 6 6 0.01 -0.01 0.00 0.01 -0.00 0.00 0.06 -0.03 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 0.05 8 6 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.03 10 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.05 -0.01 11 1 -0.02 0.01 -0.00 0.02 -0.01 -0.00 0.46 -0.27 -0.03 12 1 -0.09 0.06 0.00 0.02 -0.01 -0.00 0.31 -0.11 -0.01 13 1 -0.08 0.05 0.00 -0.00 0.00 -0.00 -0.14 0.06 -0.01 14 1 -0.08 0.05 0.01 -0.02 0.02 0.00 -0.39 0.33 0.06 15 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.32 0.20 0.07 16 6 0.00 -0.07 0.14 0.00 0.01 -0.02 -0.03 0.03 0.02 17 6 0.00 0.07 -0.08 0.00 -0.04 0.09 -0.03 -0.06 -0.03 18 6 0.00 0.01 0.03 0.00 -0.02 0.05 -0.00 -0.06 -0.04 19 6 0.01 0.04 -0.10 0.00 -0.01 0.00 -0.01 0.02 0.01 20 6 -0.02 -0.01 0.00 -0.01 0.02 -0.05 0.05 0.01 0.01 21 6 -0.02 0.05 -0.10 -0.01 0.04 -0.08 0.03 0.00 0.00 22 1 -0.00 -0.11 0.19 0.01 -0.25 0.46 0.03 0.01 -0.01 23 1 -0.02 -0.27 0.53 -0.00 -0.20 0.38 0.07 -0.02 -0.01 24 1 0.02 -0.18 0.30 0.00 0.01 -0.02 -0.00 0.03 0.03 25 1 -0.01 -0.23 0.50 -0.02 0.24 -0.42 0.09 -0.09 -0.02 26 1 0.01 -0.05 0.13 -0.01 0.25 -0.45 -0.02 -0.09 -0.04 27 1 -0.01 0.11 -0.21 0.01 0.05 -0.08 -0.11 0.11 0.11 28 29 30 A A A Frequencies -- 869.0781 952.9635 960.2726 Red. masses -- 2.0096 1.3927 1.3455 Frc consts -- 0.8943 0.7452 0.7310 IR Inten -- 3.4046 12.3707 40.1129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.05 -0.01 -0.04 0.02 -0.03 0.07 -0.12 2 6 0.00 -0.12 -0.06 -0.01 0.03 0.01 0.00 0.02 0.02 3 1 -0.11 -0.11 -0.11 -0.07 0.06 -0.03 0.15 -0.13 0.14 4 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.07 0.02 -0.01 0.06 -0.03 -0.00 0.03 0.00 0.00 6 6 -0.05 0.04 0.06 -0.08 0.04 0.00 -0.02 0.01 -0.01 7 6 -0.04 0.05 0.07 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 8 6 0.01 -0.04 -0.01 0.08 -0.05 -0.00 0.02 -0.01 0.00 9 6 0.07 0.01 -0.05 0.01 -0.01 0.00 -0.00 -0.01 0.01 10 6 0.07 -0.02 -0.02 -0.09 0.05 0.00 -0.03 0.01 0.01 11 1 -0.31 0.19 -0.00 0.49 -0.29 -0.02 0.12 -0.09 0.01 12 1 -0.38 0.33 0.01 -0.09 0.05 0.00 -0.04 -0.00 0.00 13 1 -0.12 0.04 -0.02 -0.46 0.28 0.03 -0.12 0.07 0.01 14 1 0.35 -0.09 0.03 0.00 -0.02 -0.01 0.01 -0.03 -0.02 15 1 0.42 -0.25 0.02 0.44 -0.27 -0.04 0.10 -0.07 -0.02 16 6 -0.03 0.03 0.02 -0.00 0.00 -0.02 -0.00 -0.02 0.05 17 6 -0.03 -0.07 -0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 18 6 -0.00 -0.08 -0.04 -0.00 0.01 0.00 0.00 -0.02 0.01 19 6 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.03 20 6 0.06 0.02 0.00 -0.00 -0.01 0.01 0.01 0.02 -0.03 21 6 0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.02 22 1 0.03 -0.00 0.03 0.00 -0.03 0.06 -0.01 0.11 -0.20 23 1 0.08 -0.03 0.01 -0.00 0.03 -0.07 0.02 -0.16 0.28 24 1 0.00 0.04 0.02 -0.01 0.02 -0.05 -0.01 -0.08 0.15 25 1 0.10 -0.08 -0.08 -0.02 0.01 0.01 0.01 0.04 -0.10 26 1 -0.03 -0.09 -0.07 0.01 -0.01 0.05 -0.00 0.07 -0.12 27 1 -0.13 0.14 0.10 0.03 0.09 -0.21 -0.02 -0.42 0.67 31 32 33 A A A Frequencies -- 988.3667 997.2559 1005.9310 Red. masses -- 1.3558 1.3700 5.4680 Frc consts -- 0.7803 0.8027 3.2600 IR Inten -- 0.0124 1.9390 29.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.02 0.02 -0.04 -0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.01 0.00 3 1 0.01 -0.01 0.01 0.09 -0.07 0.07 0.10 -0.00 0.03 4 35 -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 0.01 0.01 0.00 0.02 0.02 0.01 6 6 -0.08 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 7 6 0.08 -0.04 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 8 6 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 9 6 -0.08 0.05 -0.00 0.01 -0.01 0.01 -0.01 -0.02 0.02 10 6 0.07 -0.04 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 11 1 -0.37 0.21 0.02 0.03 -0.02 0.00 0.01 0.00 -0.01 12 1 0.44 -0.27 -0.02 -0.05 0.02 0.01 -0.03 -0.01 0.03 13 1 -0.07 0.03 0.00 0.03 -0.02 -0.00 0.02 -0.00 0.00 14 1 -0.42 0.25 0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.03 15 1 0.44 -0.27 -0.05 -0.05 0.03 -0.00 -0.00 0.00 0.01 16 6 -0.00 -0.00 0.00 -0.01 -0.02 0.05 -0.03 0.01 -0.01 17 6 -0.00 0.00 -0.01 -0.02 0.04 -0.10 -0.32 -0.15 -0.05 18 6 0.00 -0.01 0.01 0.00 -0.03 0.04 0.02 0.09 0.03 19 6 0.00 -0.00 0.00 0.01 -0.05 0.07 0.24 -0.18 -0.12 20 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.04 -0.02 21 6 0.00 0.01 -0.00 0.00 0.05 -0.06 0.10 0.32 0.19 22 1 0.00 -0.01 0.02 0.02 -0.20 0.39 0.24 0.36 0.11 23 1 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.03 -0.10 -0.07 24 1 0.00 0.01 -0.03 0.00 0.20 -0.39 0.24 -0.25 -0.05 25 1 -0.00 0.02 -0.05 -0.01 0.16 -0.31 0.05 0.04 0.10 26 1 -0.00 -0.03 0.05 0.01 -0.31 0.54 -0.26 -0.27 -0.28 27 1 -0.00 -0.02 0.02 -0.03 -0.11 0.18 -0.07 -0.00 -0.03 34 35 36 A A A Frequencies -- 1009.7950 1015.4084 1016.4794 Red. masses -- 1.4041 4.3220 1.3996 Frc consts -- 0.8435 2.6255 0.8520 IR Inten -- 7.2432 4.3749 0.5835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 3 1 0.07 -0.06 0.06 0.00 0.10 -0.04 -0.00 -0.01 0.01 4 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 6 6 -0.00 0.00 -0.00 0.08 0.19 -0.24 -0.05 -0.02 0.05 7 6 -0.00 0.00 -0.01 0.04 -0.02 0.05 0.07 -0.04 -0.01 8 6 0.01 -0.01 -0.00 -0.20 -0.21 -0.07 -0.05 0.10 0.02 9 6 -0.01 -0.00 0.01 0.06 -0.00 -0.05 0.06 -0.04 0.01 10 6 0.00 -0.00 0.00 0.02 0.07 0.31 -0.03 0.00 -0.06 11 1 -0.02 0.01 0.01 0.18 -0.07 0.33 0.19 -0.13 -0.07 12 1 0.03 -0.03 0.00 -0.28 0.16 -0.06 -0.40 0.24 0.02 13 1 -0.04 0.02 0.00 0.15 -0.43 -0.08 0.52 -0.25 -0.01 14 1 0.02 -0.01 -0.01 -0.25 0.10 0.07 -0.44 0.26 0.02 15 1 0.01 -0.01 -0.01 0.18 0.07 -0.32 0.23 -0.19 0.03 16 6 -0.00 -0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.01 -0.03 0.06 -0.01 -0.00 0.00 0.01 -0.00 0.01 18 6 -0.00 0.04 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 19 6 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 20 6 0.01 -0.05 0.08 0.01 -0.00 0.00 0.00 -0.00 0.01 21 6 -0.00 0.05 -0.09 0.00 0.01 0.01 -0.00 -0.00 -0.01 22 1 0.01 -0.25 0.46 0.00 0.01 0.01 -0.01 -0.01 0.02 23 1 -0.00 0.24 -0.45 0.01 0.00 -0.02 0.00 0.02 -0.02 24 1 -0.01 0.03 -0.05 0.00 -0.02 0.01 -0.00 -0.00 0.01 25 1 0.01 -0.22 0.41 -0.00 -0.01 0.02 -0.01 -0.02 0.03 26 1 -0.00 0.14 -0.28 -0.01 0.02 -0.03 0.00 0.03 -0.03 27 1 -0.02 -0.16 0.26 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 1040.7814 1045.5194 1053.1071 Red. masses -- 2.5807 1.4051 2.6486 Frc consts -- 1.6470 0.9049 1.7307 IR Inten -- 1.1069 1.3401 2.0151 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.00 0.00 -0.00 0.07 0.02 -0.01 2 6 -0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.06 0.03 0.01 3 1 -0.11 -0.02 -0.01 0.01 -0.01 0.01 -0.08 -0.03 0.03 4 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.03 -0.07 -0.02 6 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.06 7 6 0.01 0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.01 0.21 8 6 0.01 0.02 0.00 0.00 0.00 -0.00 0.07 0.12 0.03 9 6 0.02 0.03 -0.04 -0.00 -0.00 0.00 0.04 0.08 -0.19 10 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 0.03 11 1 -0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.14 -0.29 0.10 12 1 -0.01 0.01 -0.07 0.00 -0.00 0.00 -0.09 -0.12 -0.44 13 1 0.02 0.01 0.01 -0.00 0.00 -0.00 0.07 0.14 0.03 14 1 -0.03 -0.02 0.06 0.00 0.00 -0.00 -0.15 -0.32 0.32 15 1 0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.15 -0.20 -0.26 16 6 0.04 -0.03 -0.01 -0.00 0.00 -0.00 0.05 -0.03 -0.01 17 6 0.01 -0.06 -0.04 0.00 0.01 -0.03 -0.03 0.01 0.01 18 6 0.12 0.16 0.07 0.01 -0.03 0.09 -0.03 -0.02 -0.00 19 6 -0.13 0.08 0.07 -0.02 0.07 -0.11 0.06 -0.03 -0.02 20 6 -0.15 -0.12 -0.08 -0.01 -0.05 0.07 -0.01 0.02 0.02 21 6 0.07 0.00 -0.00 0.01 0.01 -0.02 -0.02 0.01 0.00 22 1 0.34 -0.04 -0.02 0.03 -0.07 0.12 -0.10 0.00 0.04 23 1 -0.04 -0.47 -0.18 -0.01 0.18 -0.43 -0.06 0.16 0.06 24 1 -0.14 0.16 -0.04 -0.00 -0.32 0.61 0.09 -0.02 0.01 25 1 0.48 0.10 0.11 0.04 0.23 -0.41 -0.13 0.00 -0.02 26 1 0.13 -0.32 -0.16 0.02 -0.10 0.12 -0.09 0.13 0.09 27 1 0.08 -0.02 0.06 -0.00 -0.00 0.01 0.14 -0.06 0.06 40 41 42 A A A Frequencies -- 1081.2228 1111.5792 1124.2675 Red. masses -- 2.5752 1.3855 1.3508 Frc consts -- 1.7737 1.0087 1.0060 IR Inten -- 13.0259 27.2604 26.2928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.05 0.03 -0.02 0.01 -0.04 -0.00 0.02 -0.04 2 6 0.18 0.02 -0.02 0.05 -0.04 0.02 0.03 -0.05 0.05 3 1 0.38 0.06 0.05 -0.20 0.63 -0.35 -0.31 0.54 -0.33 4 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.06 0.11 0.03 -0.01 -0.02 0.05 0.00 0.01 -0.03 6 6 -0.01 -0.02 -0.05 0.03 0.06 -0.02 -0.04 -0.07 0.01 7 6 -0.02 -0.03 0.03 -0.02 -0.02 -0.04 0.01 0.02 0.04 8 6 0.04 0.07 0.01 -0.00 -0.01 0.06 0.01 0.02 -0.05 9 6 -0.02 -0.03 -0.04 0.02 0.04 -0.04 -0.02 -0.04 0.03 10 6 -0.01 -0.02 0.04 -0.03 -0.05 -0.06 0.04 0.05 0.03 11 1 -0.14 -0.17 0.10 -0.15 -0.21 -0.01 0.16 0.29 -0.04 12 1 -0.13 -0.22 -0.25 0.09 0.14 0.06 -0.08 -0.13 -0.07 13 1 0.04 0.09 -0.02 -0.04 -0.08 0.38 0.03 0.09 -0.37 14 1 -0.13 -0.26 0.10 -0.10 -0.18 0.00 0.09 0.14 0.01 15 1 -0.16 -0.18 -0.25 0.13 0.21 0.14 -0.16 -0.23 -0.18 16 6 -0.15 0.07 0.02 -0.01 -0.02 0.00 0.00 -0.03 -0.00 17 6 0.06 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 18 6 0.02 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.02 0.01 19 6 -0.07 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 20 6 0.08 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.02 0.01 0.01 -0.00 0.02 0.00 -0.01 0.02 0.01 22 1 0.09 0.03 -0.03 -0.05 0.01 0.03 -0.10 0.03 0.04 23 1 0.16 -0.21 -0.09 0.03 -0.03 -0.02 0.03 -0.03 -0.02 24 1 -0.16 -0.07 -0.05 -0.05 -0.05 -0.03 -0.07 -0.08 -0.04 25 1 0.07 -0.02 0.00 -0.04 0.02 0.00 -0.07 0.03 0.01 26 1 0.15 -0.20 -0.16 0.03 -0.04 -0.00 0.04 -0.04 -0.00 27 1 -0.25 0.07 -0.13 0.01 -0.09 0.10 0.05 -0.09 0.09 43 44 45 A A A Frequencies -- 1139.6967 1192.8298 1202.9507 Red. masses -- 1.6056 1.0939 1.1092 Frc consts -- 1.2288 0.9171 0.9457 IR Inten -- 13.0231 0.2788 20.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.03 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 -0.00 0.27 -0.11 -0.01 -0.01 0.00 -0.01 0.00 -0.01 4 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.03 0.04 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 6 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 7 6 -0.01 -0.01 -0.01 0.02 0.04 -0.01 -0.00 -0.00 -0.01 8 6 0.01 0.01 0.00 -0.00 -0.01 0.06 0.00 0.00 -0.00 9 6 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 -0.00 -0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.01 0.07 0.12 -0.04 -0.02 -0.03 0.01 12 1 -0.03 -0.06 -0.04 -0.19 -0.30 -0.34 -0.00 -0.00 0.00 13 1 0.01 0.02 -0.03 -0.06 -0.15 0.64 0.00 0.00 -0.00 14 1 -0.02 -0.04 0.00 0.25 0.42 -0.14 -0.01 -0.01 -0.00 15 1 -0.05 -0.07 -0.08 -0.08 -0.12 -0.13 -0.01 -0.02 -0.02 16 6 0.05 0.05 0.03 0.00 -0.00 -0.00 0.04 0.02 0.01 17 6 -0.10 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 18 6 -0.00 -0.06 -0.03 0.00 0.00 0.00 0.04 0.00 -0.00 19 6 0.06 0.07 0.04 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 20 6 -0.07 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.03 0.02 21 6 0.04 -0.08 -0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.00 22 1 0.41 -0.14 -0.08 -0.01 0.00 0.00 0.11 -0.02 -0.01 23 1 -0.15 0.13 0.07 -0.00 0.00 0.00 -0.18 0.42 0.23 24 1 0.34 0.38 0.20 -0.01 -0.01 -0.00 -0.42 -0.45 -0.24 25 1 0.28 -0.10 -0.06 0.00 0.00 0.00 0.49 -0.05 -0.04 26 1 -0.24 0.31 0.17 0.00 -0.00 0.00 -0.06 0.12 0.06 27 1 -0.16 -0.00 0.01 -0.00 0.00 0.00 -0.06 0.02 0.01 46 47 48 A A A Frequencies -- 1216.6860 1221.6344 1231.8924 Red. masses -- 1.1416 1.2450 1.9626 Frc consts -- 0.9957 1.0947 1.7548 IR Inten -- 26.1606 115.8252 14.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 2 6 0.00 0.01 0.01 0.02 0.02 0.01 -0.06 -0.07 -0.02 3 1 0.04 0.01 0.02 0.12 0.10 0.02 -0.48 -0.25 -0.13 4 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.02 -0.03 -0.01 -0.04 -0.07 -0.00 0.11 0.20 0.00 6 6 0.02 0.03 0.03 -0.01 -0.02 -0.02 0.02 0.04 0.03 7 6 -0.02 -0.03 0.02 0.02 0.03 0.01 -0.03 -0.05 -0.05 8 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 9 6 -0.02 -0.03 -0.03 0.02 0.02 -0.00 -0.02 -0.04 0.04 10 6 0.03 0.05 -0.02 -0.01 -0.02 -0.00 0.00 0.00 0.03 11 1 0.25 0.43 -0.14 -0.02 -0.04 -0.00 -0.17 -0.30 0.14 12 1 -0.18 -0.29 -0.32 0.10 0.16 0.14 -0.10 -0.17 -0.10 13 1 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.00 0.04 14 1 -0.20 -0.34 0.12 0.11 0.19 -0.04 -0.10 -0.17 -0.01 15 1 0.20 0.30 0.35 -0.06 -0.09 -0.09 -0.02 -0.05 -0.07 16 6 -0.01 0.01 0.01 -0.05 0.02 0.01 0.07 -0.03 -0.01 17 6 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.02 -0.04 -0.02 18 6 -0.01 -0.00 -0.00 -0.04 -0.00 0.00 -0.04 0.03 0.02 19 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 20 6 -0.01 0.01 0.01 -0.02 0.04 0.02 -0.03 0.01 0.01 21 6 0.02 -0.01 -0.00 0.06 -0.01 -0.01 0.02 -0.02 -0.01 22 1 0.18 -0.03 -0.02 0.54 -0.08 -0.05 0.11 -0.03 -0.02 23 1 -0.05 0.13 0.07 -0.15 0.36 0.20 -0.11 0.21 0.12 24 1 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.03 0.04 0.02 25 1 -0.10 0.01 0.01 -0.36 0.04 0.03 -0.39 0.07 0.05 26 1 0.05 -0.11 -0.05 0.16 -0.34 -0.19 0.12 -0.26 -0.14 27 1 0.03 -0.02 -0.00 0.12 -0.07 -0.01 -0.10 0.05 0.03 49 50 51 A A A Frequencies -- 1290.8914 1344.5695 1369.0471 Red. masses -- 1.5437 3.2958 1.7778 Frc consts -- 1.5156 3.5106 1.9632 IR Inten -- 48.7906 14.2230 4.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.06 0.03 0.02 -0.02 -0.01 -0.01 2 6 0.04 -0.00 0.00 -0.10 -0.08 -0.07 0.03 0.02 0.02 3 1 -0.40 -0.23 -0.08 0.06 -0.11 0.01 -0.13 -0.05 -0.02 4 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 0.03 -0.07 0.02 0.02 0.28 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.03 -0.03 -0.04 -0.08 -0.07 -0.10 -0.09 7 6 -0.01 -0.02 0.01 0.07 0.12 -0.08 0.03 0.05 0.00 8 6 0.00 0.00 -0.02 -0.01 -0.03 0.11 -0.01 -0.03 0.14 9 6 0.01 0.01 0.02 -0.07 -0.10 -0.10 -0.02 -0.04 -0.04 10 6 -0.01 -0.02 0.02 0.07 0.11 -0.06 0.07 0.11 -0.02 11 1 -0.08 -0.12 0.06 0.10 0.17 -0.08 -0.27 -0.47 0.18 12 1 -0.03 -0.05 -0.05 0.09 0.15 0.18 -0.08 -0.12 -0.13 13 1 -0.00 -0.01 0.03 0.00 -0.00 -0.01 0.03 0.08 -0.34 14 1 0.04 0.07 -0.02 -0.22 -0.40 0.08 0.13 0.23 -0.05 15 1 0.04 0.08 0.11 -0.16 -0.24 -0.31 0.23 0.33 0.42 16 6 -0.16 -0.05 -0.02 -0.09 -0.06 -0.03 0.02 0.01 0.01 17 6 0.01 0.05 0.03 0.02 0.02 0.01 -0.00 0.00 0.00 18 6 0.03 -0.02 -0.01 0.03 -0.00 -0.00 -0.01 -0.00 0.00 19 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.01 0.02 0.01 -0.00 0.03 0.01 0.00 -0.01 -0.00 21 6 0.02 0.03 0.02 0.00 0.02 0.01 0.00 -0.00 -0.00 22 1 0.40 -0.01 -0.01 0.29 -0.01 -0.01 -0.08 0.00 0.00 23 1 0.07 -0.11 -0.06 0.06 -0.11 -0.06 -0.02 0.03 0.02 24 1 -0.01 -0.02 -0.01 -0.05 -0.06 -0.03 0.02 0.02 0.01 25 1 0.11 -0.03 -0.02 -0.07 0.01 0.00 0.04 -0.01 -0.00 26 1 -0.10 0.31 0.17 -0.07 0.21 0.12 0.02 -0.07 -0.03 27 1 0.55 -0.20 -0.09 0.30 -0.05 -0.02 -0.04 -0.01 -0.00 52 53 54 A A A Frequencies -- 1387.8559 1410.7169 1424.4448 Red. masses -- 1.4232 1.7081 4.1354 Frc consts -- 1.6151 2.0028 4.9437 IR Inten -- 107.7087 51.5550 156.9563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.03 0.08 0.01 0.02 -0.06 0.08 0.06 2 6 0.01 0.01 0.00 -0.16 -0.10 -0.03 0.03 0.01 -0.00 3 1 0.15 0.08 0.03 0.66 0.46 0.07 0.15 0.03 0.04 4 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.01 -0.02 0.05 0.05 -0.03 -0.01 -0.01 -0.00 6 6 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 7 6 -0.01 -0.01 0.01 -0.03 -0.06 0.00 -0.00 -0.01 0.01 8 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.01 0.01 0.02 0.03 0.05 0.00 0.01 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.00 11 1 -0.02 -0.04 0.01 -0.11 -0.21 0.05 0.01 0.02 -0.01 12 1 -0.02 -0.03 -0.04 -0.11 -0.18 -0.18 -0.00 -0.00 -0.01 13 1 0.01 0.01 -0.05 0.02 0.04 -0.18 0.00 0.01 -0.02 14 1 0.04 0.08 -0.02 0.08 0.14 -0.07 0.03 0.05 -0.01 15 1 0.04 0.06 0.07 0.05 0.05 0.05 0.02 0.03 0.03 16 6 0.02 -0.08 -0.05 -0.05 0.01 0.00 -0.06 -0.23 -0.13 17 6 0.05 -0.09 -0.05 -0.01 0.03 0.02 -0.06 0.10 0.05 18 6 0.01 0.03 0.01 0.01 -0.02 -0.01 0.21 0.02 0.00 19 6 0.04 0.06 0.03 -0.00 -0.02 -0.01 -0.16 -0.14 -0.07 20 6 -0.01 -0.00 -0.00 0.00 0.03 0.01 -0.09 0.11 0.07 21 6 -0.05 0.02 0.01 -0.01 0.00 0.00 0.26 -0.03 -0.02 22 1 0.38 -0.04 -0.03 0.08 -0.01 -0.01 -0.30 0.03 0.03 23 1 0.05 -0.15 -0.08 0.05 -0.08 -0.04 -0.13 0.21 0.12 24 1 -0.22 -0.22 -0.11 0.01 -0.01 -0.00 0.21 0.27 0.14 25 1 -0.43 0.09 0.06 0.07 -0.03 -0.01 -0.24 0.08 0.05 26 1 -0.18 0.45 0.24 0.02 -0.04 -0.03 -0.08 0.15 0.08 27 1 -0.32 0.14 0.07 0.22 -0.02 -0.02 -0.46 0.23 0.11 55 56 57 A A A Frequencies -- 1480.1781 1497.4085 1514.3276 Red. masses -- 2.2653 2.1488 1.7324 Frc consts -- 2.9242 2.8388 2.3407 IR Inten -- 102.4335 25.3808 88.0614 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.04 0.01 0.01 0.01 -0.10 0.01 0.01 2 6 -0.00 0.03 0.02 -0.03 -0.02 0.02 0.01 -0.02 -0.01 3 1 -0.16 -0.03 -0.02 0.24 0.21 0.03 0.09 0.01 0.00 4 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.01 0.03 0.04 -0.16 -0.00 0.00 -0.01 6 6 -0.01 -0.01 0.00 -0.05 -0.09 0.02 0.00 0.00 0.01 7 6 0.01 0.01 0.00 0.06 0.10 0.04 0.00 0.01 -0.00 8 6 0.00 0.00 -0.01 0.02 0.04 -0.11 -0.00 -0.00 -0.01 9 6 -0.01 -0.01 -0.01 -0.07 -0.12 -0.04 -0.00 -0.00 0.01 10 6 0.00 0.00 0.01 0.03 0.05 0.08 0.01 0.01 -0.00 11 1 0.00 0.00 0.01 -0.06 -0.13 0.16 -0.02 -0.03 0.01 12 1 0.02 0.03 0.04 0.14 0.21 0.35 -0.01 -0.01 -0.00 13 1 -0.00 -0.01 0.06 -0.05 -0.13 0.59 -0.00 -0.01 0.02 14 1 -0.01 -0.03 0.02 -0.14 -0.26 0.18 -0.02 -0.03 0.01 15 1 0.01 0.00 0.02 0.07 0.08 0.24 -0.01 -0.01 -0.01 16 6 0.04 0.08 0.05 -0.01 -0.02 -0.01 0.05 0.10 0.06 17 6 -0.11 0.06 0.03 0.01 0.00 0.00 -0.05 -0.07 -0.04 18 6 0.11 -0.07 -0.04 -0.01 0.00 0.00 0.13 -0.01 -0.01 19 6 0.03 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.05 0.03 20 6 -0.07 0.18 0.10 0.01 -0.01 -0.00 -0.05 -0.02 -0.01 21 6 -0.04 -0.09 -0.05 -0.00 0.01 0.01 0.07 -0.04 -0.02 22 1 0.22 -0.14 -0.08 0.01 0.01 0.00 -0.40 0.02 0.02 23 1 0.23 -0.55 -0.31 -0.01 0.03 0.02 -0.08 0.04 0.03 24 1 -0.20 -0.27 -0.14 0.02 0.02 0.01 -0.18 -0.11 -0.06 25 1 -0.19 -0.04 -0.01 0.03 -0.00 -0.00 -0.46 0.06 0.05 26 1 0.01 -0.24 -0.13 0.01 0.02 0.00 -0.16 0.14 0.07 27 1 -0.27 0.03 0.03 0.01 0.02 -0.00 0.62 -0.19 -0.13 58 59 60 A A A Frequencies -- 1542.2758 1565.5417 1597.0990 Red. masses -- 2.1673 3.2673 3.6361 Frc consts -- 3.0374 4.7181 5.4645 IR Inten -- 4.6996 423.7525 1.7079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.25 -0.12 -0.09 -0.00 0.02 0.01 2 6 0.03 0.03 0.02 -0.05 0.02 0.03 0.00 0.00 -0.00 3 1 0.02 0.03 0.01 -0.17 0.02 -0.03 0.02 0.00 0.01 4 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.07 -0.11 -0.05 0.01 -0.01 -0.00 0.00 0.00 -0.00 6 6 0.02 0.03 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.07 0.12 -0.07 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 6 -0.05 -0.08 -0.04 -0.00 -0.00 -0.01 0.00 0.00 0.00 9 6 0.04 0.06 0.13 0.00 0.00 0.01 0.00 0.00 -0.00 10 6 0.05 0.09 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.25 -0.43 0.09 -0.01 -0.02 0.01 0.01 0.01 -0.00 12 1 -0.19 -0.30 -0.26 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.07 -0.11 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.01 14 1 -0.24 -0.41 0.10 -0.01 -0.02 0.01 0.00 0.00 -0.00 15 1 -0.20 -0.29 -0.24 0.00 -0.01 -0.00 -0.00 0.00 -0.00 16 6 0.01 -0.01 -0.01 -0.22 0.13 0.08 -0.08 -0.11 -0.06 17 6 0.00 0.01 0.00 -0.01 -0.05 -0.03 -0.02 0.15 0.08 18 6 -0.01 0.00 0.00 0.12 -0.01 -0.01 -0.09 -0.12 -0.06 19 6 0.00 -0.00 -0.00 -0.05 0.05 0.03 0.20 0.22 0.11 20 6 -0.00 0.00 0.00 0.04 -0.11 -0.06 -0.13 -0.10 -0.05 21 6 -0.00 0.00 0.00 0.05 0.03 0.02 0.18 0.01 0.00 22 1 0.03 -0.00 -0.00 -0.27 0.08 0.05 -0.33 0.07 0.05 23 1 0.01 -0.01 -0.00 -0.12 0.27 0.15 -0.18 -0.03 -0.01 24 1 0.01 0.00 0.00 -0.07 0.05 0.03 -0.43 -0.45 -0.24 25 1 0.02 -0.00 -0.00 -0.29 0.04 0.03 0.01 -0.15 -0.08 26 1 0.01 -0.01 0.00 -0.15 0.26 0.14 0.16 -0.26 -0.14 27 1 -0.06 0.02 0.01 -0.59 0.08 0.10 -0.11 0.05 0.03 61 62 63 A A A Frequencies -- 1636.7688 1650.0903 1654.9095 Red. masses -- 5.3083 5.2788 5.4209 Frc consts -- 8.3788 8.4683 8.7473 IR Inten -- 3.7157 654.6137 16.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 0.02 0.02 0.01 -0.00 -0.01 2 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.02 0.01 3 1 0.12 0.13 0.02 -0.01 -0.03 0.01 0.02 0.01 0.01 4 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.03 0.07 -0.27 -0.02 -0.03 0.01 -0.10 -0.15 -0.08 6 6 0.02 0.02 0.19 0.02 0.03 0.01 0.14 0.22 0.17 7 6 0.06 0.12 -0.18 -0.03 -0.04 0.01 -0.14 -0.23 -0.01 8 6 -0.04 -0.09 0.35 0.01 0.02 -0.02 0.07 0.11 0.07 9 6 -0.00 0.01 -0.20 -0.02 -0.03 -0.01 -0.13 -0.21 -0.15 10 6 -0.08 -0.15 0.15 0.02 0.04 -0.01 0.14 0.24 0.01 11 1 0.18 0.30 0.01 -0.03 -0.05 0.02 -0.17 -0.30 0.19 12 1 0.11 0.19 -0.03 0.01 0.01 0.04 0.11 0.17 0.28 13 1 0.04 0.10 -0.49 0.01 0.01 0.03 0.08 0.14 -0.01 14 1 -0.13 -0.21 -0.09 0.03 0.05 -0.02 0.13 0.24 -0.18 15 1 -0.14 -0.23 -0.08 -0.01 -0.01 -0.04 -0.16 -0.20 -0.33 16 6 0.01 -0.00 -0.00 0.13 -0.10 -0.06 -0.02 0.01 0.01 17 6 -0.01 0.01 0.01 -0.18 0.19 0.11 0.03 -0.03 -0.02 18 6 0.02 -0.01 -0.00 0.26 -0.11 -0.07 -0.03 0.02 0.01 19 6 -0.01 0.00 0.00 -0.10 0.07 0.04 0.01 -0.01 -0.01 20 6 0.02 -0.02 -0.01 0.18 -0.19 -0.11 -0.02 0.03 0.01 21 6 -0.02 0.01 0.01 -0.25 0.11 0.07 0.04 -0.01 -0.01 22 1 0.03 0.00 0.00 0.41 0.04 0.01 -0.06 -0.01 -0.00 23 1 -0.00 0.03 0.02 -0.01 0.31 0.17 -0.00 -0.04 -0.02 24 1 -0.01 0.01 0.01 -0.12 0.08 0.05 0.02 -0.01 -0.00 25 1 -0.04 -0.00 0.00 -0.35 -0.06 -0.02 0.05 0.01 0.00 26 1 -0.01 -0.01 -0.00 0.04 -0.34 -0.19 -0.01 0.06 0.04 27 1 -0.00 0.01 -0.01 0.04 0.02 -0.02 -0.05 0.01 0.02 64 65 66 A A A Frequencies -- 3130.0906 3196.8982 3202.6375 Red. masses -- 1.0852 1.0868 1.0882 Frc consts -- 6.2641 6.5440 6.5764 IR Inten -- 12.7986 2.2547 1.5230 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 0.03 -0.03 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 -0.35 0.35 0.86 -0.00 0.01 0.01 0.00 -0.00 -0.01 4 35 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 0.01 -0.01 -0.01 0.02 7 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.05 8 6 -0.00 -0.00 0.00 0.02 0.03 0.01 0.02 0.04 0.01 9 6 -0.00 -0.00 -0.00 -0.01 -0.03 0.03 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.01 0.01 0.05 11 1 -0.00 -0.01 -0.02 0.11 0.15 0.67 -0.09 -0.12 -0.52 12 1 -0.00 -0.00 0.00 0.18 0.31 -0.38 -0.01 -0.01 0.02 13 1 0.00 0.00 0.00 -0.20 -0.33 -0.10 -0.26 -0.42 -0.12 14 1 0.00 0.00 0.00 0.05 0.06 0.26 0.11 0.13 0.57 15 1 -0.00 -0.00 0.00 0.03 0.06 -0.07 0.09 0.17 -0.21 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 1 -0.02 -0.05 -0.03 -0.00 -0.01 -0.00 0.00 0.01 0.00 67 68 69 A A A Frequencies -- 3207.1581 3210.6205 3218.2899 Red. masses -- 1.0896 1.0911 1.0942 Frc consts -- 6.6031 6.6268 6.6773 IR Inten -- 1.2664 19.3992 26.5156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 1 -0.02 0.02 0.05 -0.00 0.00 0.01 -0.00 -0.00 -0.00 4 35 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 -0.01 -0.02 0.03 0.02 0.03 -0.04 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 8 6 0.00 0.00 -0.00 -0.02 -0.03 -0.01 0.02 0.02 0.01 9 6 -0.00 -0.00 0.00 0.01 0.03 -0.03 0.02 0.03 -0.04 10 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.00 -0.01 -0.02 11 1 0.00 0.00 0.00 0.06 0.08 0.34 0.04 0.06 0.25 12 1 0.01 0.01 -0.01 -0.15 -0.27 0.33 -0.20 -0.35 0.43 13 1 -0.00 -0.00 -0.00 0.23 0.38 0.11 -0.17 -0.28 -0.08 14 1 -0.00 -0.00 -0.01 0.08 0.10 0.45 0.04 0.05 0.22 15 1 -0.00 -0.01 0.01 0.15 0.30 -0.35 -0.20 -0.40 0.46 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.14 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.32 0.79 0.49 0.01 0.02 0.01 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3220.7873 3224.5040 3225.3626 Red. masses -- 1.0889 1.0977 1.0910 Frc consts -- 6.6550 6.7246 6.6868 IR Inten -- 1.2471 15.9585 0.9253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 4 35 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 0.02 0.03 -0.03 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.03 -0.04 -0.15 0.00 0.00 0.00 12 1 0.00 0.00 -0.00 0.14 0.24 -0.30 -0.00 -0.01 0.01 13 1 0.00 0.00 0.00 0.25 0.41 0.12 -0.01 -0.01 -0.00 14 1 0.00 0.00 0.01 0.10 0.11 0.52 -0.00 -0.00 -0.01 15 1 -0.00 -0.00 0.01 -0.16 -0.31 0.36 0.00 0.01 -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 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.02 0.01 19 6 -0.05 0.04 0.02 0.00 -0.00 -0.00 0.03 -0.02 -0.01 20 6 0.03 0.01 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.06 -0.03 22 1 0.07 0.38 0.20 0.00 0.01 0.01 0.13 0.70 0.38 23 1 -0.37 -0.12 -0.06 0.00 0.00 0.00 -0.16 -0.06 -0.03 24 1 0.57 -0.41 -0.24 -0.02 0.01 0.01 -0.38 0.27 0.15 25 1 0.04 0.25 0.13 -0.00 -0.01 -0.00 -0.03 -0.20 -0.11 26 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 27 1 0.03 0.08 0.05 -0.00 -0.00 -0.00 0.04 0.10 0.06 73 74 75 A A A Frequencies -- 3236.9814 3243.0397 3281.9112 Red. masses -- 1.0932 1.0975 1.0926 Frc consts -- 6.7489 6.8005 6.9335 IR Inten -- 4.4273 7.8815 21.3184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 35 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.03 -0.01 18 6 -0.01 -0.07 -0.04 0.01 0.02 0.01 0.00 -0.01 -0.01 19 6 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 20 6 -0.03 -0.01 -0.00 -0.07 -0.02 -0.01 0.00 0.00 0.00 21 6 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 0.00 0.00 0.00 22 1 0.03 0.15 0.08 0.04 0.27 0.14 -0.00 -0.00 -0.00 23 1 0.36 0.12 0.05 0.77 0.25 0.12 -0.01 -0.00 -0.00 24 1 -0.19 0.13 0.08 0.28 -0.21 -0.12 -0.01 0.00 0.00 25 1 0.13 0.75 0.40 -0.05 -0.27 -0.14 0.01 0.10 0.05 26 1 -0.09 -0.03 -0.02 0.04 0.02 0.01 0.92 0.32 0.14 27 1 0.00 0.01 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 35 and mass 78.91834 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 3515.947919 4869.173543 7365.813431 X 0.995929 0.090073 -0.003488 Y -0.089955 0.995619 0.025523 Z 0.005771 -0.025106 0.999668 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02463 0.01779 0.01176 Rotational constants (GHZ): 0.51330 0.37065 0.24502 Zero-point vibrational energy 572489.3 (Joules/Mol) 136.82822 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.14 54.49 87.30 110.26 170.12 (Kelvin) 203.05 278.73 360.33 377.37 475.44 564.57 597.79 649.62 680.12 760.31 770.60 875.38 886.12 920.13 936.28 995.88 1031.15 1090.48 1137.79 1140.11 1208.05 1246.05 1250.41 1371.10 1381.62 1422.04 1434.83 1447.31 1452.87 1460.95 1462.49 1497.45 1504.27 1515.19 1555.64 1599.31 1617.57 1639.77 1716.22 1730.78 1750.54 1757.66 1772.42 1857.30 1934.54 1969.75 1996.82 2029.71 2049.46 2129.65 2154.44 2178.78 2218.99 2252.47 2297.87 2354.95 2374.11 2381.05 4503.50 4599.62 4607.88 4614.39 4619.37 4630.40 4633.99 4639.34 4640.58 4657.29 4666.01 4721.94 Zero-point correction= 0.218050 (Hartree/Particle) Thermal correction to Energy= 0.230898 Thermal correction to Enthalpy= 0.231842 Thermal correction to Gibbs Free Energy= 0.175995 Sum of electronic and zero-point Energies= -3111.995656 Sum of electronic and thermal Energies= -3111.982807 Sum of electronic and thermal Enthalpies= -3111.981863 Sum of electronic and thermal Free Energies= -3112.037710 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 144.891 49.260 117.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.555 Rotational 0.889 2.981 33.200 Vibrational 143.113 43.299 41.786 Vibration 1 0.594 1.983 5.655 Vibration 2 0.594 1.982 5.367 Vibration 3 0.597 1.973 4.435 Vibration 4 0.599 1.965 3.975 Vibration 5 0.608 1.934 3.129 Vibration 6 0.615 1.912 2.789 Vibration 7 0.635 1.849 2.192 Vibration 8 0.663 1.762 1.727 Vibration 9 0.670 1.742 1.647 Vibration 10 0.713 1.615 1.258 Vibration 11 0.760 1.486 0.991 Vibration 12 0.779 1.437 0.907 Vibration 13 0.810 1.358 0.791 Vibration 14 0.830 1.311 0.730 Vibration 15 0.883 1.187 0.591 Vibration 16 0.891 1.171 0.575 Vibration 17 0.967 1.014 0.435 Vibration 18 0.975 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.111679D-80 -80.952028 -186.398933 Total V=0 0.220679D+20 19.343761 44.540655 Vib (Bot) 0.169564D-95 -95.770667 -220.520111 Vib (Bot) 1 0.631827D+01 0.800598 1.843445 Vib (Bot) 2 0.546422D+01 0.737528 1.698222 Vib (Bot) 3 0.340308D+01 0.531872 1.224682 Vib (Bot) 4 0.268873D+01 0.429547 0.989069 Vib (Bot) 5 0.172903D+01 0.237803 0.547561 Vib (Bot) 6 0.144035D+01 0.158469 0.364888 Vib (Bot) 7 0.103171D+01 0.013557 0.031216 Vib (Bot) 8 0.779136D+00 -0.108387 -0.249570 Vib (Bot) 9 0.739706D+00 -0.130941 -0.301503 Vib (Bot) 10 0.565276D+00 -0.247740 -0.570442 Vib (Bot) 11 0.456736D+00 -0.340335 -0.783649 Vib (Bot) 12 0.424068D+00 -0.372564 -0.857861 Vib (Bot) 13 0.379343D+00 -0.420968 -0.969315 Vib (Bot) 14 0.356013D+00 -0.448534 -1.032789 Vib (Bot) 15 0.303078D+00 -0.518446 -1.193765 Vib (Bot) 16 0.297041D+00 -0.527183 -1.213884 Vib (Bot) 17 0.243294D+00 -0.613868 -1.413483 Vib (Bot) 18 0.238478D+00 -0.622552 -1.433478 Vib (V=0) 0.335059D+05 4.525122 10.419478 Vib (V=0) 1 0.683802D+01 0.834930 1.922498 Vib (V=0) 2 0.598705D+01 0.777213 1.789599 Vib (V=0) 3 0.393962D+01 0.595454 1.371084 Vib (V=0) 4 0.323483D+01 0.509851 1.173975 Vib (V=0) 5 0.229987D+01 0.361704 0.832855 Vib (V=0) 6 0.202467D+01 0.306354 0.705406 Vib (V=0) 7 0.164648D+01 0.216557 0.498641 Vib (V=0) 8 0.142577D+01 0.154050 0.354713 Vib (V=0) 9 0.139284D+01 0.143901 0.331345 Vib (V=0) 10 0.125468D+01 0.098532 0.226878 Vib (V=0) 11 0.117721D+01 0.070852 0.163144 Vib (V=0) 12 0.115562D+01 0.062814 0.144634 Vib (V=0) 13 0.112762D+01 0.052161 0.120105 Vib (V=0) 14 0.111380D+01 0.046806 0.107774 Vib (V=0) 15 0.108468D+01 0.035304 0.081289 Vib (V=0) 16 0.108158D+01 0.034058 0.078422 Vib (V=0) 17 0.105605D+01 0.023685 0.054536 Vib (V=0) 18 0.105396D+01 0.022824 0.052555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163845D+09 8.214434 18.914434 Rotational 0.401980D+07 6.604205 15.206744 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000364 -0.000001804 0.000003928 2 6 0.000011768 0.000000737 -0.000006688 3 1 0.000002263 -0.000007558 -0.000000868 4 35 0.000007386 -0.000009977 0.000000739 5 6 -0.000012210 -0.000006422 0.000004592 6 6 0.000012684 0.000001243 -0.000001386 7 6 0.000006146 -0.000004203 0.000003026 8 6 -0.000000322 0.000002543 0.000001146 9 6 -0.000003999 -0.000006165 -0.000001390 10 6 0.000006758 -0.000002924 -0.000002813 11 1 -0.000002824 -0.000008222 -0.000003242 12 1 -0.000000914 -0.000004910 -0.000004157 13 1 -0.000000050 0.000002233 0.000000958 14 1 0.000004006 0.000003496 0.000003724 15 1 0.000006600 0.000003089 0.000001351 16 6 0.000000980 0.000003131 -0.000005960 17 6 0.000001723 0.000004821 0.000001499 18 6 -0.000009145 0.000004270 0.000000741 19 6 -0.000005075 0.000005212 0.000000668 20 6 -0.000002237 0.000005705 0.000002011 21 6 -0.000004047 0.000000353 0.000002803 22 1 0.000000037 -0.000001336 -0.000001646 23 1 -0.000006209 0.000004058 0.000000125 24 1 -0.000008088 0.000009389 0.000001404 25 1 -0.000004944 0.000008827 0.000002595 26 1 -0.000001869 0.000001163 0.000002550 27 1 0.000001218 -0.000006750 -0.000005711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012684 RMS 0.000004881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007640 RMS 0.000001828 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 --- 0.00177 0.00613 0.00873 0.01087 0.01543 Eigenvalues --- 0.01553 0.01653 0.01757 0.01786 0.01914 Eigenvalues --- 0.02160 0.02186 0.02255 0.02332 0.02400 Eigenvalues --- 0.02537 0.02615 0.02731 0.02805 0.02818 Eigenvalues --- 0.02825 0.02960 0.03041 0.03597 0.08247 Eigenvalues --- 0.09798 0.11006 0.11181 0.11595 0.11654 Eigenvalues --- 0.11916 0.11954 0.12383 0.12424 0.12589 Eigenvalues --- 0.12784 0.13100 0.13119 0.15199 0.16961 Eigenvalues --- 0.18952 0.19050 0.19280 0.19373 0.19488 Eigenvalues --- 0.20632 0.21785 0.28174 0.29292 0.30256 Eigenvalues --- 0.33261 0.34372 0.35043 0.36074 0.36208 Eigenvalues --- 0.36318 0.36375 0.36486 0.36522 0.36735 Eigenvalues --- 0.36823 0.36877 0.36999 0.37014 0.39602 Eigenvalues --- 0.41940 0.42423 0.43390 0.44962 0.46496 Eigenvalues --- 0.46919 0.47109 0.51145 0.52563 0.55377 Angle between quadratic step and forces= 69.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017001 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80638 -0.00000 0.00000 -0.00001 -0.00001 2.80637 R2 4.98177 -0.00000 0.00000 -0.00010 -0.00010 4.98166 R3 2.63673 -0.00000 0.00000 0.00000 0.00000 2.63673 R4 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R5 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 R6 3.84211 -0.00000 0.00000 -0.00002 -0.00002 3.84209 R7 2.83858 0.00001 0.00000 0.00003 0.00003 2.83861 R8 2.64965 -0.00001 0.00000 -0.00002 -0.00002 2.64963 R9 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R10 2.63432 0.00000 0.00000 0.00001 0.00001 2.63432 R11 2.05072 0.00000 0.00000 0.00001 0.00001 2.05073 R12 2.64179 -0.00000 0.00000 -0.00001 -0.00001 2.64178 R13 2.05190 0.00000 0.00000 0.00000 0.00000 2.05191 R14 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R15 2.05222 -0.00000 0.00000 -0.00000 -0.00000 2.05222 R16 2.63699 0.00000 0.00000 0.00001 0.00001 2.63699 R17 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R18 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 R19 2.70883 0.00000 0.00000 -0.00000 -0.00000 2.70883 R20 2.71434 -0.00000 0.00000 -0.00001 -0.00001 2.71433 R21 2.60589 0.00000 0.00000 0.00001 0.00001 2.60590 R22 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R23 2.65874 0.00000 0.00000 -0.00000 -0.00000 2.65873 R24 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R25 2.65259 0.00000 0.00000 0.00000 0.00000 2.65259 R26 2.05198 0.00000 0.00000 0.00000 0.00000 2.05198 R27 2.60693 -0.00000 0.00000 -0.00000 -0.00000 2.60693 R28 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R29 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 A1 2.32202 -0.00000 0.00000 -0.00001 -0.00001 2.32201 A2 1.95061 0.00000 0.00000 0.00004 0.00004 1.95065 A3 2.27365 -0.00000 0.00000 -0.00003 -0.00003 2.27362 A4 1.54990 0.00000 0.00000 0.00001 0.00001 1.54992 A5 2.01051 -0.00000 0.00000 -0.00003 -0.00003 2.01049 A6 1.88311 0.00000 0.00000 0.00005 0.00005 1.88316 A7 2.16098 -0.00000 0.00000 -0.00001 -0.00001 2.16097 A8 1.78541 0.00000 0.00000 0.00002 0.00002 1.78543 A9 1.93498 0.00000 0.00000 0.00001 0.00001 1.93499 A10 1.97890 -0.00000 0.00000 -0.00003 -0.00003 1.97887 A11 2.15839 -0.00001 0.00000 -0.00002 -0.00002 2.15836 A12 2.03934 0.00000 0.00000 0.00001 0.00001 2.03935 A13 2.08545 0.00000 0.00000 0.00001 0.00001 2.08547 A14 2.09559 -0.00000 0.00000 -0.00001 -0.00001 2.09558 A15 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09150 A16 2.09604 0.00000 0.00000 0.00001 0.00001 2.09605 A17 2.09903 0.00000 0.00000 0.00001 0.00001 2.09904 A18 2.08644 -0.00000 0.00000 -0.00000 -0.00000 2.08643 A19 2.09770 -0.00000 0.00000 -0.00001 -0.00001 2.09769 A20 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A21 2.09505 -0.00000 0.00000 -0.00001 -0.00001 2.09504 A22 2.09607 0.00000 0.00000 0.00001 0.00001 2.09608 A23 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A24 2.09975 0.00000 0.00000 0.00002 0.00002 2.09977 A25 2.08765 -0.00000 0.00000 -0.00001 -0.00001 2.08763 A26 2.09824 -0.00000 0.00000 -0.00001 -0.00001 2.09824 A27 2.09401 0.00000 0.00000 0.00002 0.00002 2.09402 A28 2.09090 -0.00000 0.00000 -0.00001 -0.00001 2.09090 A29 2.18836 -0.00000 0.00000 -0.00001 -0.00001 2.18835 A30 2.02161 0.00000 0.00000 0.00001 0.00001 2.02162 A31 2.07292 0.00000 0.00000 0.00000 0.00000 2.07293 A32 2.09074 0.00000 0.00000 0.00000 0.00000 2.09075 A33 2.09646 0.00000 0.00000 0.00001 0.00001 2.09647 A34 2.09593 -0.00000 0.00000 -0.00001 -0.00001 2.09592 A35 2.09686 -0.00000 0.00000 -0.00001 -0.00001 2.09685 A36 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A37 2.09085 0.00000 0.00000 0.00001 0.00001 2.09087 A38 2.11869 0.00000 0.00000 -0.00000 -0.00000 2.11869 A39 2.08116 -0.00000 0.00000 0.00000 0.00000 2.08117 A40 2.08332 0.00000 0.00000 -0.00000 -0.00000 2.08332 A41 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A42 2.09846 -0.00000 0.00000 -0.00001 -0.00001 2.09845 A43 2.10344 -0.00000 0.00000 0.00000 0.00000 2.10345 A44 2.10584 -0.00000 0.00000 -0.00001 -0.00001 2.10583 A45 2.07554 0.00000 0.00000 0.00001 0.00001 2.07554 A46 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 D1 2.49959 -0.00000 0.00000 -0.00000 -0.00000 2.49959 D2 0.19892 -0.00000 0.00000 -0.00006 -0.00006 0.19886 D3 -0.63216 -0.00000 0.00000 -0.00002 -0.00002 -0.63218 D4 -2.93283 -0.00000 0.00000 -0.00008 -0.00008 -2.93291 D5 -0.06518 -0.00000 0.00000 -0.00017 -0.00017 -0.06535 D6 3.10261 -0.00000 0.00000 -0.00013 -0.00013 3.10248 D7 -1.26892 0.00000 0.00000 -0.00018 -0.00018 -1.26910 D8 1.89887 0.00000 0.00000 -0.00014 -0.00014 1.89873 D9 3.06631 -0.00000 0.00000 -0.00015 -0.00015 3.06616 D10 -0.04909 -0.00000 0.00000 -0.00011 -0.00011 -0.04920 D11 -1.43638 0.00000 0.00000 0.00012 0.00012 -1.43626 D12 1.70137 0.00000 0.00000 0.00015 0.00015 1.70152 D13 2.56697 -0.00000 0.00000 0.00004 0.00004 2.56701 D14 -0.57846 -0.00000 0.00000 0.00007 0.00007 -0.57839 D15 0.57029 -0.00000 0.00000 0.00003 0.00003 0.57032 D16 -2.57514 -0.00000 0.00000 0.00006 0.00006 -2.57508 D17 3.11550 0.00000 0.00000 0.00003 0.00003 3.11553 D18 -0.03763 0.00000 0.00000 0.00004 0.00004 -0.03759 D19 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D20 3.10789 0.00000 0.00000 0.00002 0.00002 3.10791 D21 -3.10963 -0.00000 0.00000 -0.00002 -0.00002 -3.10964 D22 0.02318 -0.00000 0.00000 -0.00004 -0.00004 0.02314 D23 0.02830 0.00000 0.00000 0.00000 0.00000 0.02831 D24 -3.12208 -0.00000 0.00000 -0.00002 -0.00002 -3.12210 D25 0.00416 0.00000 0.00000 0.00001 0.00001 0.00417 D26 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D27 -3.12586 -0.00000 0.00000 -0.00000 -0.00000 -3.12587 D28 0.00885 -0.00000 0.00000 -0.00001 -0.00001 0.00884 D29 0.00792 -0.00000 0.00000 -0.00003 -0.00003 0.00789 D30 3.13755 -0.00000 0.00000 -0.00002 -0.00002 3.13753 D31 -3.12674 -0.00000 0.00000 -0.00003 -0.00003 -3.12677 D32 0.00288 -0.00000 0.00000 -0.00002 -0.00002 0.00286 D33 -0.00180 0.00000 0.00000 0.00004 0.00004 -0.00176 D34 3.12853 0.00000 0.00000 0.00002 0.00002 3.12855 D35 -3.13142 0.00000 0.00000 0.00003 0.00003 -3.13139 D36 -0.00109 0.00000 0.00000 0.00001 0.00001 -0.00108 D37 -0.01639 -0.00000 0.00000 -0.00002 -0.00002 -0.01642 D38 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D39 3.13639 -0.00000 0.00000 -0.00001 -0.00001 3.13638 D40 0.00357 0.00000 0.00000 0.00001 0.00001 0.00358 D41 -3.12237 0.00000 0.00000 0.00003 0.00003 -3.12234 D42 0.00866 -0.00000 0.00000 -0.00001 -0.00001 0.00864 D43 -0.00768 -0.00000 0.00000 -0.00001 -0.00001 -0.00769 D44 3.12334 -0.00000 0.00000 -0.00005 -0.00005 3.12329 D45 3.12642 -0.00000 0.00000 -0.00001 -0.00001 3.12641 D46 -0.02033 -0.00000 0.00000 -0.00002 -0.00002 -0.02035 D47 0.00919 0.00000 0.00000 0.00003 0.00003 0.00922 D48 -3.13756 0.00000 0.00000 0.00001 0.00001 -3.13754 D49 0.00173 0.00000 0.00000 -0.00001 -0.00001 0.00173 D50 3.13716 -0.00000 0.00000 -0.00001 -0.00001 3.13714 D51 -3.12930 0.00000 0.00000 0.00004 0.00004 -3.12926 D52 0.00613 0.00000 0.00000 0.00003 0.00003 0.00615 D53 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D54 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D55 -3.13240 -0.00000 0.00000 0.00001 0.00001 -3.13239 D56 0.00329 0.00000 0.00000 0.00002 0.00002 0.00331 D57 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00157 D58 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D59 -3.13727 -0.00000 0.00000 0.00001 0.00001 -3.13726 D60 0.00255 -0.00000 0.00000 -0.00000 -0.00000 0.00255 D61 -0.00460 -0.00000 0.00000 -0.00003 -0.00003 -0.00463 D62 -3.14096 -0.00000 0.00000 -0.00002 -0.00002 -3.14097 D63 3.13877 -0.00000 0.00000 -0.00001 -0.00001 3.13876 D64 0.00241 -0.00000 0.00000 -0.00000 -0.00000 0.00241 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.815029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4851 -DE/DX = 0.0 ! ! R2 R(1,4) 2.6362 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3953 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0918 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0332 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5021 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4021 -DE/DX = 0.0 ! ! R9 R(5,10) 1.4028 -DE/DX = 0.0 ! ! R10 R(6,7) 1.394 -DE/DX = 0.0 ! ! R11 R(6,15) 1.0852 -DE/DX = 0.0 ! ! R12 R(7,8) 1.398 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0858 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3959 -DE/DX = 0.0 ! ! R15 R(8,13) 1.086 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3954 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0858 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4334 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4364 -DE/DX = 0.0 ! ! R21 R(17,18) 1.379 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0804 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4069 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0843 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4037 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0859 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3795 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0842 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,16) 133.0421 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.7618 -DE/DX = 0.0 ! ! A3 A(4,1,16) 130.2705 -DE/DX = 0.0 ! ! A4 A(4,1,27) 88.8029 -DE/DX = 0.0 ! ! A5 A(16,1,27) 115.194 -DE/DX = 0.0 ! ! A6 A(1,2,3) 107.894 -DE/DX = 0.0 ! ! A7 A(1,2,5) 123.8153 -DE/DX = 0.0 ! ! A8 A(3,2,4) 102.2962 -DE/DX = 0.0 ! ! A9 A(3,2,5) 110.8662 -DE/DX = 0.0 ! ! A10 A(4,2,5) 113.3827 -DE/DX = 0.0 ! ! A11 A(2,5,6) 123.6666 -DE/DX = 0.0 ! ! A12 A(2,5,10) 116.8456 -DE/DX = 0.0 ! ! A13 A(6,5,10) 119.4875 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.0687 -DE/DX = 0.0 ! ! A15 A(5,6,15) 119.8338 -DE/DX = 0.0 ! ! A16 A(7,6,15) 120.0943 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.2658 -DE/DX = 0.0 ! ! A18 A(6,7,14) 119.5439 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.1891 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.863 -DE/DX = 0.0 ! ! A21 A(7,8,13) 120.0377 -DE/DX = 0.0 ! ! A22 A(9,8,13) 120.0958 -DE/DX = 0.0 ! ! A23 A(8,9,10) 120.0767 -DE/DX = 0.0 ! ! A24 A(8,9,12) 120.3068 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.6133 -DE/DX = 0.0 ! ! A26 A(5,10,9) 120.2204 -DE/DX = 0.0 ! ! A27 A(5,10,11) 119.9777 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.8 -DE/DX = 0.0 ! ! A29 A(1,16,17) 125.3838 -DE/DX = 0.0 ! ! A30 A(1,16,21) 115.8299 -DE/DX = 0.0 ! ! A31 A(17,16,21) 118.7698 -DE/DX = 0.0 ! ! A32 A(16,17,18) 119.7907 -DE/DX = 0.0 ! ! A33 A(16,17,26) 120.1184 -DE/DX = 0.0 ! ! A34 A(18,17,26) 120.0882 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.1413 -DE/DX = 0.0 ! ! A36 A(17,18,25) 120.0607 -DE/DX = 0.0 ! ! A37 A(19,18,25) 119.7971 -DE/DX = 0.0 ! ! A38 A(18,19,20) 121.392 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.2419 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.3653 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.2486 -DE/DX = 0.0 ! ! A42 A(19,20,23) 120.233 -DE/DX = 0.0 ! ! A43 A(21,20,23) 120.5184 -DE/DX = 0.0 ! ! A44 A(16,21,20) 120.6557 -DE/DX = 0.0 ! ! A45 A(16,21,22) 118.9195 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.4241 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 143.2158 -DE/DX = 0.0 ! ! D2 D(16,1,2,5) 11.3973 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -36.2202 -DE/DX = 0.0 ! ! D4 D(27,1,2,5) -168.0387 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -3.7347 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) 177.7665 -DE/DX = 0.0 ! ! D7 D(4,1,16,17) -72.7039 -DE/DX = 0.0 ! ! D8 D(4,1,16,21) 108.7973 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) 175.6864 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) -2.8124 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -82.2988 -DE/DX = 0.0 ! ! D12 D(1,2,5,10) 97.4815 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 147.0763 -DE/DX = 0.0 ! ! D14 D(3,2,5,10) -33.1434 -DE/DX = 0.0 ! ! D15 D(4,2,5,6) 32.6751 -DE/DX = 0.0 ! ! D16 D(4,2,5,10) -147.5446 -DE/DX = 0.0 ! ! D17 D(2,5,6,7) 178.505 -DE/DX = 0.0 ! ! D18 D(2,5,6,15) -2.1563 -DE/DX = 0.0 ! ! D19 D(10,5,6,7) -1.2699 -DE/DX = 0.0 ! ! D20 D(10,5,6,15) 178.0689 -DE/DX = 0.0 ! ! D21 D(2,5,10,9) -178.1684 -DE/DX = 0.0 ! ! D22 D(2,5,10,11) 1.3281 -DE/DX = 0.0 ! ! D23 D(6,5,10,9) 1.6215 -DE/DX = 0.0 ! ! D24 D(6,5,10,11) -178.8819 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 0.2383 -DE/DX = 0.0 ! ! D26 D(5,6,7,14) 179.844 -DE/DX = 0.0 ! ! D27 D(15,6,7,8) -179.0987 -DE/DX = 0.0 ! ! D28 D(15,6,7,14) 0.5069 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 0.4539 -DE/DX = 0.0 ! ! D30 D(6,7,8,13) 179.7681 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) -179.1492 -DE/DX = 0.0 ! ! D32 D(14,7,8,13) 0.165 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.1031 -DE/DX = 0.0 ! ! D34 D(7,8,9,12) 179.2513 -DE/DX = 0.0 ! ! D35 D(13,8,9,10) -179.4169 -DE/DX = 0.0 ! ! D36 D(13,8,9,12) -0.0625 -DE/DX = 0.0 ! ! D37 D(8,9,10,5) -0.9393 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 179.5633 -DE/DX = 0.0 ! ! D39 D(12,9,10,5) 179.7018 -DE/DX = 0.0 ! ! D40 D(12,9,10,11) 0.2044 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) -178.8986 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) 0.496 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) -0.4401 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) 178.9545 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) 179.1305 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) -1.1651 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) 0.5267 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) -179.7688 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.0992 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) 179.7457 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) -179.2956 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) 0.3509 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.1741 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.8361 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) -179.4733 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) 0.1887 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.0905 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) 179.8079 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) -179.7521 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) 0.1464 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) -0.2636 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) -179.9637 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) 179.8383 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) 0.1382 -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 0.312295D+01 0.793775D+01 0.264775D+02 x -0.138293D-01 -0.351505D-01 -0.117249D+00 y -0.137681D+01 -0.349950D+01 -0.116731D+02 z -0.280304D+01 -0.712461D+01 -0.237652D+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 0.235103D+03 0.348387D+02 0.387633D+02 aniso 0.114849D+03 0.170189D+02 0.189361D+02 xx 0.219117D+03 0.324698D+02 0.361275D+02 yx 0.532813D+02 0.789548D+01 0.878491D+01 yy 0.210495D+03 0.311921D+02 0.347059D+02 zx 0.138140D+02 0.204703D+01 0.227762D+01 zy 0.106084D+02 0.157201D+01 0.174910D+01 zz 0.275698D+03 0.408542D+02 0.454564D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15591268 -0.08383329 -0.05198746 6 0.20911920 1.05829912 -2.61489176 1 2.14315776 1.66578559 -2.99814783 35 0.00215363 -2.26787558 -4.52684250 6 -1.65739350 2.99596571 -3.51992901 6 -4.05856720 2.39359162 -4.46446873 6 -5.70218299 4.31174667 -5.21201922 6 -4.96432520 6.84212275 -5.03366617 6 -2.56547718 7.44948784 -4.12011495 6 -0.90854574 5.53528567 -3.38247952 1 0.96175135 6.01711157 -2.68519706 1 -1.96982655 9.40912141 -3.99737893 1 -6.24767981 8.33051697 -5.62468289 1 -7.55607437 3.82680942 -5.94566337 1 -4.62624851 0.43005805 -4.63100472 6 -1.62351969 -0.05716599 1.89358521 6 -3.95291727 1.32525588 1.86992497 6 -5.53684111 1.22862120 3.93692938 6 -4.86826490 -0.21862141 6.06469135 6 -2.59552065 -1.58384357 6.14847951 6 -0.98667255 -1.50617713 4.09868164 1 0.77913191 -2.54877331 4.12434487 1 -2.11292920 -2.68288476 7.80877406 1 -6.13370293 -0.27106529 7.67917213 1 -7.29718409 2.27730753 3.93101678 1 -4.45775931 2.45429818 0.24541837 1 1.87775170 -1.13009789 0.35170579 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.312295D+01 0.793775D+01 0.264775D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.312295D+01 0.793775D+01 0.264775D+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 0.235103D+03 0.348387D+02 0.387633D+02 aniso 0.114849D+03 0.170189D+02 0.189361D+02 xx 0.218886D+03 0.324356D+02 0.360895D+02 yx -0.418144D+02 -0.619625D+01 -0.689426D+01 yy 0.214686D+03 0.318132D+02 0.353970D+02 zx -0.356366D+02 -0.528080D+01 -0.587568D+01 zy -0.191687D+02 -0.284051D+01 -0.316049D+01 zz 0.271737D+03 0.402672D+02 0.448034D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09-S ep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C14H12Br(+1) cis-stilbene bromonium cation (H2O solvent, C1 )\\1,1\C,0.0825807682,0.0518623077,0.0047689831\C,0.1173637263,0.10726 84986,1.4884003902\H,1.1420311155,-0.0929123095,1.8076279392\Br,0.0105 128478,2.1332816542,1.6210147545\C,-0.8671663083,-0.600914373,2.374691 168\C,-2.1359141558,-0.0931362891,2.6884125941\C,-3.0028731071,-0.8289 142679,3.494827755\C,-2.6114599295,-2.0727888824,3.9987165143\C,-1.343 8674266,-2.575706764,3.7008834943\C,-0.4698368238,-1.8395003927,2.9000 686743\H,0.5184999042,-2.2320476973,2.6769071905\H,-1.0278866632,-3.53 54406235,4.098369157\H,-3.2883796342,-2.6411565658,4.62967675\H,-3.982 4448803,-0.4264150009,3.734495595\H,-2.4369938357,0.8786531604,2.31075 51552\C,-0.8635891792,-0.4137320688,-0.9089261723\C,-2.0954324651,-1.0 635588476,-0.5697144159\C,-2.9384965082,-1.4990240948,-1.5703100258\C, -2.5904788691,-1.3083862106,-2.920135162\C,-1.3887464568,-0.6807256886 ,-3.2837604018\C,-0.5325438466,-0.2402788217,-2.2958210048\H,0.4012422 086,0.2479790317,-2.5553830092\H,-1.1378616875,-0.5463143738,-4.329882 7998\H,-3.2639247407,-1.6594418007,-3.6962328756\H,-3.8694354674,-1.99 47853635,-1.3187209369\H,-2.3581591459,-1.2205570356,0.4664611433\H,0. 9922137079,0.4536931188,-0.4350983023\\Version=ES64L-G16RevC.01\State= 1-A\HF=-3112.2137053\RMSD=2.673e-09\RMSF=4.881e-06\ZeroPoint=0.2180497 \Thermal=0.2308983\ETot=-3111.982807\HTot=-3111.9818628\GTot=-3112.037 7103\Dipole=-0.0138293,-1.3768093,-2.8030392\DipoleDeriv=0.7402905,0.5 017317,0.964193,0.5960367,0.6531169,1.3415525,0.779282,1.0027535,2.048 4677,0.2476801,0.3045997,-0.3011434,0.1608502,0.8721557,-0.7626728,-0. 0568711,-0.1247094,0.2119791,0.0690346,-0.0217958,0.1101889,0.063743,0 .041408,0.0500212,-0.0021089,0.0135649,0.0250935,-0.07005,-0.0776244,0 .0159178,-0.3916111,-0.8954087,-0.2042154,-0.2592165,-0.4357263,-0.693 8866,-0.1156772,-0.0601184,0.0536765,-0.1212063,-0.2771241,0.0278313,0 .0324605,-0.0182708,-0.1426246,-0.0495449,0.1292704,-0.1502963,-0.0452 77,0.0462913,0.0139412,0.0212579,-0.0502291,-0.1391085,0.1360445,-0.11 46043,-0.0851212,-0.1157965,-0.1439289,0.0772621,-0.0530802,0.0924561, -0.1532966,0.0485195,0.0326087,-0.0696847,0.0619965,0.0467982,-0.10589 28,-0.0968847,-0.0858757,-0.0091359,-0.1306886,-0.0346336,0.0574515,-0 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IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 1 hours 20 minutes 32.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 44.3 seconds. File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 08:17:38 2020.