Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515392/Gau-17049.inp" -scrdir="/scratch/webmo-13362/515392/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17050. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent) ---------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 2 D10 0 Br 1 B13 2 A12 3 D11 0 H 2 B14 1 A13 14 D12 0 C 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.46039 B2 1.44208 B3 1.41456 B4 1.386 B5 1.40259 B6 1.39811 B7 1.41406 B8 1.0868 B9 1.08506 B10 1.08592 B11 1.08516 B12 1.08541 B13 2.25331 B14 1.08551 B15 1.44208 B16 1.41406 B17 1.38866 B18 1.39811 B19 1.40259 B20 1.386 B21 1.08541 B22 1.08516 B23 1.08592 B24 1.08506 B25 1.0868 B26 1.08551 A1 125.863 A2 123.44872 A3 119.97812 A4 120.10692 A5 120.5787 A6 117.2697 A7 119.59724 A8 120.0614 A9 119.79094 A10 119.98955 A11 120.85923 A12 71.09171 A13 115.98896 A14 125.863 A15 117.2697 A16 120.43156 A17 119.64214 A18 120.5787 A19 120.10692 A20 119.15895 A21 119.98955 A22 119.79094 A23 120.0614 A24 119.59724 A25 115.98896 D1 12.23697 D2 -177.59201 D3 -0.09669 D4 -0.17507 D5 -165.98173 D6 -2.21844 D7 -179.56725 D8 179.79406 D9 179.75098 D10 3.11377 D11 -107.28462 D12 92.45425 D13 145.43075 D14 -165.98173 D15 177.46382 D16 0.56775 D17 -0.06133 D18 -0.17507 D19 179.20953 D20 179.75098 D21 179.79406 D22 -179.56725 D23 -2.21844 D24 -14.83037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4604 estimate D2E/DX2 ! ! R2 R(1,14) 2.2533 estimate D2E/DX2 ! ! R3 R(1,16) 1.4421 estimate D2E/DX2 ! ! R4 R(1,27) 1.0855 estimate D2E/DX2 ! ! R5 R(2,3) 1.4421 estimate D2E/DX2 ! ! R6 R(2,14) 2.2533 estimate D2E/DX2 ! ! R7 R(2,15) 1.0855 estimate D2E/DX2 ! ! R8 R(3,4) 1.4146 estimate D2E/DX2 ! ! R9 R(3,8) 1.4141 estimate D2E/DX2 ! ! R10 R(4,5) 1.386 estimate D2E/DX2 ! ! R11 R(4,13) 1.0854 estimate D2E/DX2 ! ! R12 R(5,6) 1.4026 estimate D2E/DX2 ! ! R13 R(5,12) 1.0852 estimate D2E/DX2 ! ! R14 R(6,7) 1.3981 estimate D2E/DX2 ! ! R15 R(6,11) 1.0859 estimate D2E/DX2 ! ! R16 R(7,8) 1.3887 estimate D2E/DX2 ! ! R17 R(7,10) 1.0851 estimate D2E/DX2 ! ! R18 R(8,9) 1.0868 estimate D2E/DX2 ! ! R19 R(16,17) 1.4141 estimate D2E/DX2 ! ! R20 R(16,21) 1.4146 estimate D2E/DX2 ! ! R21 R(17,18) 1.3887 estimate D2E/DX2 ! ! R22 R(17,26) 1.0868 estimate D2E/DX2 ! ! R23 R(18,19) 1.3981 estimate D2E/DX2 ! ! R24 R(18,25) 1.0851 estimate D2E/DX2 ! ! R25 R(19,20) 1.4026 estimate D2E/DX2 ! ! R26 R(19,24) 1.0859 estimate D2E/DX2 ! ! R27 R(20,21) 1.386 estimate D2E/DX2 ! ! R28 R(20,23) 1.0852 estimate D2E/DX2 ! ! R29 R(21,22) 1.0854 estimate D2E/DX2 ! ! A1 A(2,1,16) 125.863 estimate D2E/DX2 ! ! A2 A(2,1,27) 115.989 estimate D2E/DX2 ! ! A3 A(14,1,16) 114.686 estimate D2E/DX2 ! ! A4 A(14,1,27) 100.2774 estimate D2E/DX2 ! ! A5 A(16,1,27) 115.4008 estimate D2E/DX2 ! ! A6 A(1,2,3) 125.863 estimate D2E/DX2 ! ! A7 A(1,2,15) 115.989 estimate D2E/DX2 ! ! A8 A(3,2,14) 114.686 estimate D2E/DX2 ! ! A9 A(3,2,15) 115.4008 estimate D2E/DX2 ! ! A10 A(14,2,15) 100.2774 estimate D2E/DX2 ! ! A11 A(2,3,4) 123.4487 estimate D2E/DX2 ! ! A12 A(2,3,8) 117.2697 estimate D2E/DX2 ! ! A13 A(4,3,8) 119.258 estimate D2E/DX2 ! ! A14 A(3,4,5) 119.9781 estimate D2E/DX2 ! ! A15 A(3,4,13) 120.8592 estimate D2E/DX2 ! ! A16 A(5,4,13) 119.159 estimate D2E/DX2 ! ! A17 A(4,5,6) 120.1069 estimate D2E/DX2 ! ! A18 A(4,5,12) 119.9035 estimate D2E/DX2 ! ! A19 A(6,5,12) 119.9896 estimate D2E/DX2 ! ! A20 A(5,6,7) 120.5787 estimate D2E/DX2 ! ! A21 A(5,6,11) 119.6302 estimate D2E/DX2 ! ! A22 A(7,6,11) 119.7909 estimate D2E/DX2 ! ! A23 A(6,7,8) 119.6421 estimate D2E/DX2 ! ! A24 A(6,7,10) 120.2963 estimate D2E/DX2 ! ! A25 A(8,7,10) 120.0614 estimate D2E/DX2 ! ! A26 A(3,8,7) 120.4316 estimate D2E/DX2 ! ! A27 A(3,8,9) 119.5972 estimate D2E/DX2 ! ! A28 A(7,8,9) 119.9704 estimate D2E/DX2 ! ! A29 A(1,16,17) 117.2697 estimate D2E/DX2 ! ! A30 A(1,16,21) 123.4487 estimate D2E/DX2 ! ! A31 A(17,16,21) 119.258 estimate D2E/DX2 ! ! A32 A(16,17,18) 120.4316 estimate D2E/DX2 ! ! A33 A(16,17,26) 119.5972 estimate D2E/DX2 ! ! A34 A(18,17,26) 119.9704 estimate D2E/DX2 ! ! A35 A(17,18,19) 119.6421 estimate D2E/DX2 ! ! A36 A(17,18,25) 120.0614 estimate D2E/DX2 ! ! A37 A(19,18,25) 120.2963 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.5787 estimate D2E/DX2 ! ! A39 A(18,19,24) 119.7909 estimate D2E/DX2 ! ! A40 A(20,19,24) 119.6302 estimate D2E/DX2 ! ! A41 A(19,20,21) 120.1069 estimate D2E/DX2 ! ! A42 A(19,20,23) 119.9896 estimate D2E/DX2 ! ! A43 A(21,20,23) 119.9035 estimate D2E/DX2 ! ! A44 A(16,21,20) 119.9781 estimate D2E/DX2 ! ! A45 A(16,21,22) 120.8592 estimate D2E/DX2 ! ! A46 A(20,21,22) 119.159 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 145.4308 estimate D2E/DX2 ! ! D2 D(16,1,2,15) -14.8304 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -14.8304 estimate D2E/DX2 ! ! D4 D(27,1,2,15) -175.0915 estimate D2E/DX2 ! ! D5 D(2,1,16,17) -165.9817 estimate D2E/DX2 ! ! D6 D(2,1,16,21) 12.237 estimate D2E/DX2 ! ! D7 D(14,1,16,17) 110.2067 estimate D2E/DX2 ! ! D8 D(14,1,16,21) -71.5746 estimate D2E/DX2 ! ! D9 D(27,1,16,17) -5.6193 estimate D2E/DX2 ! ! D10 D(27,1,16,21) 172.5994 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 12.237 estimate D2E/DX2 ! ! D12 D(1,2,3,8) -165.9817 estimate D2E/DX2 ! ! D13 D(14,2,3,4) -71.5746 estimate D2E/DX2 ! ! D14 D(14,2,3,8) 110.2067 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 172.5994 estimate D2E/DX2 ! ! D16 D(15,2,3,8) -5.6193 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -177.592 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 3.1138 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 0.5931 estimate D2E/DX2 ! ! D20 D(8,3,4,13) -178.7011 estimate D2E/DX2 ! ! D21 D(2,3,8,7) 177.4638 estimate D2E/DX2 ! ! D22 D(2,3,8,9) -2.2184 estimate D2E/DX2 ! ! D23 D(4,3,8,7) -0.8326 estimate D2E/DX2 ! ! D24 D(4,3,8,9) 179.4852 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0967 estimate D2E/DX2 ! ! D26 D(3,4,5,12) 179.9772 estimate D2E/DX2 ! ! D27 D(13,4,5,6) 179.2095 estimate D2E/DX2 ! ! D28 D(13,4,5,12) -0.7166 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.1751 estimate D2E/DX2 ! ! D30 D(4,5,6,11) 179.9693 estimate D2E/DX2 ! ! D31 D(12,5,6,7) 179.751 estimate D2E/DX2 ! ! D32 D(12,5,6,11) -0.1046 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -0.0613 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.926 estimate D2E/DX2 ! ! D35 D(11,6,7,8) 179.7941 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.0706 estimate D2E/DX2 ! ! D37 D(6,7,8,3) 0.5677 estimate D2E/DX2 ! ! D38 D(6,7,8,9) -179.7512 estimate D2E/DX2 ! ! D39 D(10,7,8,3) -179.5673 estimate D2E/DX2 ! ! D40 D(10,7,8,9) 0.1138 estimate D2E/DX2 ! ! D41 D(1,16,17,18) 177.4638 estimate D2E/DX2 ! ! D42 D(1,16,17,26) -2.2184 estimate D2E/DX2 ! ! D43 D(21,16,17,18) -0.8326 estimate D2E/DX2 ! ! D44 D(21,16,17,26) 179.4852 estimate D2E/DX2 ! ! D45 D(1,16,21,20) -177.592 estimate D2E/DX2 ! ! D46 D(1,16,21,22) 3.1138 estimate D2E/DX2 ! ! D47 D(17,16,21,20) 0.5931 estimate D2E/DX2 ! ! D48 D(17,16,21,22) -178.7011 estimate D2E/DX2 ! ! D49 D(16,17,18,19) 0.5677 estimate D2E/DX2 ! ! D50 D(16,17,18,25) -179.5673 estimate D2E/DX2 ! ! D51 D(26,17,18,19) -179.7512 estimate D2E/DX2 ! ! D52 D(26,17,18,25) 0.1138 estimate D2E/DX2 ! ! D53 D(17,18,19,20) -0.0613 estimate D2E/DX2 ! ! D54 D(17,18,19,24) 179.7941 estimate D2E/DX2 ! ! D55 D(25,18,19,20) -179.926 estimate D2E/DX2 ! ! D56 D(25,18,19,24) -0.0706 estimate D2E/DX2 ! ! D57 D(18,19,20,21) -0.1751 estimate D2E/DX2 ! ! D58 D(18,19,20,23) 179.751 estimate D2E/DX2 ! ! D59 D(24,19,20,21) 179.9693 estimate D2E/DX2 ! ! D60 D(24,19,20,23) -0.1046 estimate D2E/DX2 ! ! D61 D(19,20,21,16) -0.0967 estimate D2E/DX2 ! ! D62 D(19,20,21,22) 179.2095 estimate D2E/DX2 ! ! D63 D(23,20,21,16) 179.9772 estimate D2E/DX2 ! ! D64 D(23,20,21,22) -0.7166 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 1.460388 3 6 0 1.168691 0.000000 2.305230 4 6 0 2.476325 0.250167 1.827222 5 6 0 3.555348 0.183211 2.694524 6 6 0 3.352878 -0.130327 4.046542 7 6 0 2.065847 -0.374549 4.535017 8 6 0 0.979333 -0.304460 3.673077 9 1 0 -0.023870 -0.489343 4.047949 10 1 0 1.914350 -0.615548 5.582071 11 1 0 4.203894 -0.181195 4.719147 12 1 0 4.558004 0.374982 2.326452 13 1 0 2.649185 0.506781 0.786849 14 35 0 -0.633373 2.035449 0.730194 15 1 0 -0.918410 -0.329542 1.936057 16 6 0 -0.962348 -0.663118 -0.844842 17 6 0 -0.633672 -0.806380 -2.212689 18 6 0 -1.488583 -1.480584 -3.074629 19 6 0 -2.686949 -2.009746 -2.586154 20 6 0 -3.031574 -1.866448 -1.234136 21 6 0 -2.181053 -1.199074 -0.366834 22 1 0 -2.468996 -1.085848 0.673539 23 1 0 -3.966013 -2.277444 -0.866064 24 1 0 -3.358848 -2.534500 -3.258759 25 1 0 -1.227091 -1.593073 -4.121683 26 1 0 0.297310 -0.389401 -2.587561 27 1 0 0.943239 0.249749 -0.475669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460388 0.000000 3 C 2.584555 1.442081 0.000000 4 C 3.087638 2.515817 1.414560 0.000000 5 C 4.464810 3.767912 2.425128 1.385996 0.000000 6 C 5.256736 4.236386 2.796394 2.416299 1.402588 7 C 4.997438 3.723084 2.432514 2.809077 2.432514 8 C 3.813566 2.438807 1.414057 2.440446 2.798436 9 H 4.077489 2.633533 2.167655 3.424833 3.885214 10 H 5.933224 4.586055 3.416518 3.894120 3.415965 11 H 6.322650 5.322130 3.882303 3.396144 2.156966 12 H 5.131120 4.654683 3.410059 2.144340 1.085160 13 H 2.809651 2.780047 2.180405 1.085406 2.136599 14 Br 2.253308 2.253308 3.141851 3.749790 4.983449 15 H 2.168039 1.085512 2.144966 3.445596 4.566475 16 C 1.442081 2.584555 3.860571 4.449550 5.801118 17 C 2.438807 3.813566 4.930553 5.206655 6.527474 18 C 3.723084 4.997438 6.180301 6.537900 7.841721 19 C 4.236386 5.256736 6.544515 7.158526 8.465276 20 C 3.767912 4.464810 5.801118 6.647475 7.938703 21 C 2.515817 3.087638 4.449550 5.348397 6.647475 22 H 2.780047 2.809651 4.132100 5.250916 6.479785 23 H 4.654683 5.131120 6.450507 7.426057 8.677758 24 H 5.322130 6.322650 7.607909 8.226228 9.520170 25 H 4.586055 5.933224 7.041510 7.245847 8.513964 26 H 2.633533 4.077489 4.985012 4.964621 6.232425 27 H 1.085512 2.168039 2.801179 2.766525 4.108244 6 7 8 9 10 6 C 0.000000 7 C 1.398106 0.000000 8 C 2.409048 1.388656 0.000000 9 H 3.395780 2.148797 1.086797 0.000000 10 H 2.159317 1.085059 2.148323 2.475107 0.000000 11 H 1.085916 2.154654 3.392234 4.291789 2.485018 12 H 2.160180 3.413268 3.883545 4.970330 4.309189 13 H 3.395098 3.894328 3.431738 4.332696 4.979333 14 Br 5.619514 5.250767 4.091033 4.213498 6.087642 15 H 4.768410 3.957576 2.572799 2.299092 4.625986 16 C 6.544515 6.180301 4.930553 4.985012 7.041510 17 C 7.451684 7.280482 6.123394 6.298250 8.202872 18 C 8.716307 8.471364 7.280482 7.338873 9.341665 19 C 9.165390 8.716307 7.451684 7.308552 9.478166 20 C 8.465276 7.841721 6.527474 6.232425 8.513964 21 C 7.158526 6.537900 5.206655 4.964621 7.245847 22 H 6.795909 5.998480 4.636676 4.209644 6.597620 23 H 9.072484 8.317212 6.996636 6.548688 8.883637 24 H 10.207582 9.738360 8.476040 8.288108 10.471355 25 H 9.478166 9.341665 8.202872 8.331197 10.246319 26 H 7.308552 7.338873 6.298250 6.644030 8.331197 27 H 5.138211 5.172714 4.185755 4.684515 6.195806 11 12 13 14 15 11 H 0.000000 12 H 2.481877 0.000000 13 H 4.284087 2.455878 0.000000 14 Br 6.650143 5.679399 3.621494 0.000000 15 H 5.831431 5.535329 3.840292 2.669931 0.000000 16 C 7.607909 6.450507 4.132100 3.141851 2.801179 17 C 8.476040 6.996636 4.636676 4.091033 4.185755 18 C 9.738360 8.317212 5.998480 5.250767 5.172714 19 C 10.207582 9.072484 6.795909 5.619514 5.138211 20 C 9.520170 8.677758 6.479785 4.983448 4.108244 21 C 8.226228 7.426057 5.250916 3.749790 2.766525 22 H 7.855749 7.365112 5.361443 3.621494 2.137818 23 H 10.116136 9.480843 7.365112 5.679399 4.575379 24 H 11.241890 10.116136 7.855749 6.650143 6.148471 25 H 10.471355 8.883637 6.597620 6.087642 6.195806 26 H 8.288108 6.548688 4.209644 4.213498 4.684515 27 H 6.148471 4.575379 2.137818 2.669931 3.101248 16 17 18 19 20 16 C 0.000000 17 C 1.414057 0.000000 18 C 2.432514 1.388656 0.000000 19 C 2.796394 2.409048 1.398106 0.000000 20 C 2.425128 2.798436 2.432514 1.402588 0.000000 21 C 1.414560 2.440446 2.809077 2.416299 1.385996 22 H 2.180405 3.431738 3.894328 3.395098 2.136599 23 H 3.410059 3.883545 3.413268 2.160180 1.085160 24 H 3.882303 3.392234 2.154654 1.085916 2.156966 25 H 3.416518 2.148323 1.085059 2.159317 3.415965 26 H 2.167655 1.086797 2.148797 3.395780 3.885214 27 H 2.144966 2.572799 3.957576 4.768410 4.566475 21 22 23 24 25 21 C 0.000000 22 H 1.085406 0.000000 23 H 2.144340 2.455878 0.000000 24 H 3.396144 4.284087 2.481877 0.000000 25 H 3.894120 4.979333 4.309189 2.485018 0.000000 26 H 3.424833 4.332696 4.970330 4.291789 2.475107 27 H 3.445596 3.840292 5.535329 5.831431 4.625986 26 27 26 H 0.000000 27 H 2.299092 0.000000 Stoichiometry C14H12Br(1+) Framework group C2[C2(Br),X(C14H12)] Deg. of freedom 38 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503942 0.528418 -0.099681 2 6 0 -0.503942 -0.528418 -0.099681 3 6 0 -0.279458 -1.909949 -0.446921 4 6 0 1.007786 -2.477035 -0.596574 5 6 0 1.140413 -3.802001 -0.981104 6 6 0 -0.000000 -4.582695 -1.220325 7 6 0 -1.278953 -4.037979 -1.071117 8 6 0 -1.419784 -2.712600 -0.681370 9 1 0 -2.411454 -2.284879 -0.559833 10 1 0 -2.158078 -4.646446 -1.256220 11 1 0 0.112906 -5.619811 -1.521748 12 1 0 2.128494 -4.235695 -1.095901 13 1 0 1.900418 -1.890683 -0.402908 14 35 0 0.000000 -0.000000 2.032035 15 1 0 -1.537691 -0.199854 -0.141464 16 6 0 0.279458 1.909949 -0.446921 17 6 0 1.419784 2.712600 -0.681370 18 6 0 1.278953 4.037979 -1.071117 19 6 0 0.000000 4.582695 -1.220325 20 6 0 -1.140413 3.802001 -0.981104 21 6 0 -1.007786 2.477035 -0.596574 22 1 0 -1.900418 1.890683 -0.402908 23 1 0 -2.128494 4.235695 -1.095901 24 1 0 -0.112906 5.619811 -1.521748 25 1 0 2.158078 4.646446 -1.256220 26 1 0 2.411454 2.284879 -0.559833 27 1 0 1.537691 0.199854 -0.141464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7957621 0.2508040 0.2225994 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted cartesian basis functions of B symmetry. There are 135 symmetry adapted basis functions of A symmetry. There are 129 symmetry adapted basis functions of B symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1192.8298797894 Hartrees. NAtoms= 27 NActive= 27 NUniq= 14 SFac= 3.72D+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= 135 129 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 135 129 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) The electronic state of the initial guess is 1-A. 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= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1259 738. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2249 2248. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -3112.21789486 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95452 -61.91632 -56.43675 -56.43364 -56.43258 Alpha occ. eigenvalues -- -10.31183 -10.31148 -10.24350 -10.24350 -10.23051 Alpha occ. eigenvalues -- -10.23051 -10.23043 -10.23043 -10.22663 -10.22663 Alpha occ. eigenvalues -- -10.21847 -10.21847 -10.21734 -10.21734 -8.62702 Alpha occ. eigenvalues -- -6.58032 -6.56983 -6.56642 -2.69610 -2.69395 Alpha occ. eigenvalues -- -2.69123 -2.68288 -2.68270 -0.92136 -0.89197 Alpha occ. eigenvalues -- -0.86822 -0.80377 -0.78772 -0.77902 -0.77836 Alpha occ. eigenvalues -- -0.73799 -0.69052 -0.64328 -0.64031 -0.62467 Alpha occ. eigenvalues -- -0.59831 -0.55944 -0.55099 -0.50984 -0.50697 Alpha occ. eigenvalues -- -0.49366 -0.47182 -0.46287 -0.45998 -0.45103 Alpha occ. eigenvalues -- -0.44897 -0.44313 -0.43200 -0.40823 -0.38605 Alpha occ. eigenvalues -- -0.38303 -0.37906 -0.37408 -0.36774 -0.35073 Alpha occ. eigenvalues -- -0.32472 -0.28530 -0.28274 -0.28235 -0.28062 Alpha virt. eigenvalues -- -0.14101 -0.11170 -0.02927 -0.02834 -0.01360 Alpha virt. eigenvalues -- 0.00585 0.06829 0.07463 0.08189 0.10491 Alpha virt. eigenvalues -- 0.13193 0.13295 0.13407 0.14632 0.14797 Alpha virt. eigenvalues -- 0.15144 0.17371 0.17507 0.18147 0.20409 Alpha virt. eigenvalues -- 0.20486 0.23522 0.24510 0.25337 0.27924 Alpha virt. eigenvalues -- 0.28209 0.29125 0.30208 0.30426 0.33665 Alpha virt. eigenvalues -- 0.35309 0.37703 0.39873 0.40048 0.40431 Alpha virt. eigenvalues -- 0.42749 0.43900 0.44019 0.44130 0.45460 Alpha virt. eigenvalues -- 0.46713 0.48871 0.50303 0.50579 0.51207 Alpha virt. eigenvalues -- 0.51569 0.52883 0.53318 0.54240 0.54993 Alpha virt. eigenvalues -- 0.55991 0.56478 0.57059 0.57184 0.57240 Alpha virt. eigenvalues -- 0.57881 0.58949 0.59044 0.59310 0.59314 Alpha virt. eigenvalues -- 0.59764 0.59865 0.63361 0.63715 0.65494 Alpha virt. eigenvalues -- 0.66703 0.70228 0.74063 0.75791 0.76221 Alpha virt. eigenvalues -- 0.77934 0.78440 0.79532 0.81162 0.81656 Alpha virt. eigenvalues -- 0.82108 0.82130 0.82558 0.83657 0.84178 Alpha virt. eigenvalues -- 0.87210 0.88798 0.89224 0.91399 0.91500 Alpha virt. eigenvalues -- 0.92271 0.93231 0.94824 0.96128 1.00622 Alpha virt. eigenvalues -- 1.00879 1.01367 1.05843 1.06791 1.07723 Alpha virt. eigenvalues -- 1.09132 1.11963 1.13830 1.14058 1.16662 Alpha virt. eigenvalues -- 1.17720 1.19156 1.22220 1.24365 1.25487 Alpha virt. eigenvalues -- 1.28052 1.33345 1.33668 1.40152 1.40363 Alpha virt. eigenvalues -- 1.41039 1.41050 1.42931 1.43241 1.44651 Alpha virt. eigenvalues -- 1.44796 1.46312 1.46324 1.47430 1.47656 Alpha virt. eigenvalues -- 1.49145 1.58034 1.58634 1.64595 1.71188 Alpha virt. eigenvalues -- 1.76123 1.76292 1.78095 1.79026 1.82631 Alpha virt. eigenvalues -- 1.83258 1.86792 1.86927 1.89441 1.90293 Alpha virt. eigenvalues -- 1.90923 1.94093 1.94306 1.94726 1.97289 Alpha virt. eigenvalues -- 2.01960 2.02460 2.06882 2.07823 2.08035 Alpha virt. eigenvalues -- 2.11677 2.12156 2.12400 2.13740 2.14082 Alpha virt. eigenvalues -- 2.16491 2.19087 2.21155 2.25819 2.26850 Alpha virt. eigenvalues -- 2.27838 2.28147 2.28183 2.35359 2.37727 Alpha virt. eigenvalues -- 2.44326 2.44750 2.49993 2.56323 2.56580 Alpha virt. eigenvalues -- 2.57293 2.61320 2.62405 2.63893 2.68136 Alpha virt. eigenvalues -- 2.69868 2.71525 2.72031 2.72086 2.72681 Alpha virt. eigenvalues -- 2.76622 2.84475 2.90451 2.90643 3.08661 Alpha virt. eigenvalues -- 3.12004 3.37221 3.38793 4.05403 4.05405 Alpha virt. eigenvalues -- 4.08688 4.08700 4.09076 4.09161 4.22841 Alpha virt. eigenvalues -- 4.24867 4.29471 4.29726 4.38783 4.42817 Alpha virt. eigenvalues -- 4.66771 4.69505 8.59728 73.39541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350218 0.211860 -0.016978 -0.007402 0.000109 0.000008 2 C 0.211860 5.350218 0.369426 -0.063560 0.007465 0.000360 3 C -0.016978 0.369426 4.632893 0.514720 -0.015808 -0.031563 4 C -0.007402 -0.063560 0.514720 4.974878 0.531155 -0.037411 5 C 0.000109 0.007465 -0.015808 0.531155 4.857161 0.529766 6 C 0.000008 0.000360 -0.031563 -0.037411 0.529766 4.850738 7 C -0.000261 0.006670 -0.019016 -0.039872 -0.026405 0.533731 8 C 0.006261 -0.041041 0.501036 -0.053771 -0.042556 -0.034893 9 H 0.000281 -0.008465 -0.044642 0.004557 0.000191 0.004318 10 H 0.000002 -0.000178 0.003250 0.000630 0.004075 -0.038180 11 H -0.000000 0.000004 0.000534 0.004751 -0.039150 0.364750 12 H 0.000006 -0.000210 0.003111 -0.034867 0.364682 -0.037937 13 H 0.003847 -0.012967 -0.038913 0.357862 -0.034877 0.004305 14 Br 0.083008 0.083008 -0.037368 -0.000582 -0.000086 0.000041 15 H -0.047740 0.361163 -0.022607 0.004542 -0.000109 0.000001 16 C 0.369426 -0.016978 0.000775 0.000596 -0.000007 0.000000 17 C -0.041041 0.006261 -0.000138 -0.000002 0.000000 -0.000000 18 C 0.006670 -0.000261 0.000001 -0.000000 0.000000 -0.000000 19 C 0.000360 0.000008 0.000000 0.000000 0.000000 0.000000 20 C 0.007465 0.000109 -0.000007 0.000000 0.000000 0.000000 21 C -0.063560 -0.007402 0.000596 -0.000012 0.000000 0.000000 22 H -0.012967 0.003847 0.000341 0.000004 -0.000000 0.000000 23 H -0.000210 0.000006 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000004 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000178 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 H -0.008465 0.000281 -0.000004 -0.000001 -0.000000 -0.000000 27 H 0.361163 -0.047740 -0.002262 0.002789 0.000032 -0.000001 7 8 9 10 11 12 1 C -0.000261 0.006261 0.000281 0.000002 -0.000000 0.000006 2 C 0.006670 -0.041041 -0.008465 -0.000178 0.000004 -0.000210 3 C -0.019016 0.501036 -0.044642 0.003250 0.000534 0.003111 4 C -0.039872 -0.053771 0.004557 0.000630 0.004751 -0.034867 5 C -0.026405 -0.042556 0.000191 0.004075 -0.039150 0.364682 6 C 0.533731 -0.034893 0.004318 -0.038180 0.364750 -0.037937 7 C 4.868876 0.517842 -0.035818 0.365082 -0.039189 0.003999 8 C 0.517842 4.976297 0.363551 -0.034941 0.004541 0.000735 9 H -0.035818 0.363551 0.523702 -0.004593 -0.000145 0.000014 10 H 0.365082 -0.034941 -0.004593 0.528423 -0.004731 -0.000141 11 H -0.039189 0.004541 -0.000145 -0.004731 0.529612 -0.004718 12 H 0.003999 0.000735 0.000014 -0.000141 -0.004718 0.528276 13 H 0.000177 0.004727 -0.000117 0.000013 -0.000147 -0.004525 14 Br 0.000029 -0.003265 0.000033 0.000001 -0.000000 -0.000001 15 H 0.000288 -0.006108 0.006226 -0.000013 -0.000000 0.000002 16 C 0.000001 -0.000138 -0.000004 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C -0.000000 -0.000002 -0.000001 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000016 0.000002 0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000148 0.000003 0.000000 -0.000000 0.000003 13 14 15 16 17 18 1 C 0.003847 0.083008 -0.047740 0.369426 -0.041041 0.006670 2 C -0.012967 0.083008 0.361163 -0.016978 0.006261 -0.000261 3 C -0.038913 -0.037368 -0.022607 0.000775 -0.000138 0.000001 4 C 0.357862 -0.000582 0.004542 0.000596 -0.000002 -0.000000 5 C -0.034877 -0.000086 -0.000109 -0.000007 0.000000 0.000000 6 C 0.004305 0.000041 0.000001 0.000000 -0.000000 -0.000000 7 C 0.000177 0.000029 0.000288 0.000001 0.000000 -0.000000 8 C 0.004727 -0.003265 -0.006108 -0.000138 0.000000 0.000000 9 H -0.000117 0.000033 0.006226 -0.000004 0.000000 0.000000 10 H 0.000013 0.000001 -0.000013 -0.000000 0.000000 -0.000000 11 H -0.000147 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004525 -0.000001 0.000002 0.000000 -0.000000 0.000000 13 H 0.527678 0.000333 -0.000056 0.000341 -0.000016 -0.000000 14 Br 0.000333 34.925823 -0.014788 -0.037368 -0.003265 0.000029 15 H -0.000056 -0.014788 0.449986 -0.002262 0.000148 0.000000 16 C 0.000341 -0.037368 -0.002262 4.632893 0.501036 -0.019016 17 C -0.000016 -0.003265 0.000148 0.501036 4.976297 0.517842 18 C -0.000000 0.000029 0.000000 -0.019016 0.517842 4.868876 19 C 0.000000 0.000041 -0.000001 -0.031563 -0.034893 0.533731 20 C -0.000000 -0.000086 0.000032 -0.015808 -0.042556 -0.026405 21 C 0.000004 -0.000582 0.002789 0.514720 -0.053771 -0.039872 22 H 0.000001 0.000333 0.004523 -0.038913 0.004727 0.000177 23 H 0.000000 -0.000001 0.000003 0.003111 0.000735 0.003999 24 H -0.000000 -0.000000 -0.000000 0.000534 0.004541 -0.039189 25 H 0.000000 0.000001 0.000000 0.003250 -0.034941 0.365082 26 H 0.000002 0.000033 0.000003 -0.044642 0.363551 -0.035818 27 H 0.004523 -0.014788 0.002697 -0.022607 -0.006108 0.000288 19 20 21 22 23 24 1 C 0.000360 0.007465 -0.063560 -0.012967 -0.000210 0.000004 2 C 0.000008 0.000109 -0.007402 0.003847 0.000006 -0.000000 3 C 0.000000 -0.000007 0.000596 0.000341 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000012 0.000004 -0.000000 0.000000 5 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 0.000000 -0.000002 -0.000016 -0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000004 0.000001 0.000000 -0.000000 14 Br 0.000041 -0.000086 -0.000582 0.000333 -0.000001 -0.000000 15 H -0.000001 0.000032 0.002789 0.004523 0.000003 -0.000000 16 C -0.031563 -0.015808 0.514720 -0.038913 0.003111 0.000534 17 C -0.034893 -0.042556 -0.053771 0.004727 0.000735 0.004541 18 C 0.533731 -0.026405 -0.039872 0.000177 0.003999 -0.039189 19 C 4.850738 0.529766 -0.037411 0.004305 -0.037937 0.364750 20 C 0.529766 4.857161 0.531155 -0.034877 0.364682 -0.039150 21 C -0.037411 0.531155 4.974878 0.357862 -0.034867 0.004751 22 H 0.004305 -0.034877 0.357862 0.527678 -0.004525 -0.000147 23 H -0.037937 0.364682 -0.034867 -0.004525 0.528276 -0.004718 24 H 0.364750 -0.039150 0.004751 -0.000147 -0.004718 0.529612 25 H -0.038180 0.004075 0.000630 0.000013 -0.000141 -0.004731 26 H 0.004318 0.000191 0.004557 -0.000117 0.000014 -0.000145 27 H 0.000001 -0.000109 0.004542 -0.000056 0.000002 -0.000000 25 26 27 1 C -0.000178 -0.008465 0.361163 2 C 0.000002 0.000281 -0.047740 3 C -0.000000 -0.000004 -0.002262 4 C -0.000000 -0.000001 0.002789 5 C -0.000000 -0.000000 0.000032 6 C -0.000000 -0.000000 -0.000001 7 C -0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000148 9 H 0.000000 0.000000 0.000003 10 H 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000003 13 H 0.000000 0.000002 0.004523 14 Br 0.000001 0.000033 -0.014788 15 H 0.000000 0.000003 0.002697 16 C 0.003250 -0.044642 -0.022607 17 C -0.034941 0.363551 -0.006108 18 C 0.365082 -0.035818 0.000288 19 C -0.038180 0.004318 0.000001 20 C 0.004075 0.000191 -0.000109 21 C 0.000630 0.004557 0.004542 22 H 0.000013 -0.000117 -0.000056 23 H -0.000141 0.000014 0.000002 24 H -0.004731 -0.000145 -0.000000 25 H 0.528423 -0.004593 -0.000013 26 H -0.004593 0.523702 0.006226 27 H -0.000013 0.006226 0.449986 Mulliken charges: 1 1 C -0.201886 2 C -0.201886 3 C 0.202621 4 C -0.159005 5 C -0.135637 6 C -0.108033 7 C -0.136133 8 C -0.158408 9 H 0.190906 10 H 0.181300 11 H 0.183887 12 H 0.181572 13 H 0.187804 14 Br 0.019467 15 H 0.261279 16 C 0.202621 17 C -0.158408 18 C -0.136133 19 C -0.108033 20 C -0.135637 21 C -0.159005 22 H 0.187804 23 H 0.181572 24 H 0.183887 25 H 0.181300 26 H 0.190906 27 H 0.261279 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059392 2 C 0.059392 3 C 0.202621 4 C 0.028799 5 C 0.045935 6 C 0.075854 7 C 0.045167 8 C 0.032498 14 Br 0.019467 16 C 0.202621 17 C 0.032498 18 C 0.045167 19 C 0.075854 20 C 0.045935 21 C 0.028799 Electronic spatial extent (au): = 4871.9696 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0947 Tot= 3.0947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7114 YY= -44.3754 ZZ= -95.8527 XY= 2.2015 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0649 YY= 28.2712 ZZ= -23.2062 XY= 2.2015 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 84.5526 XYY= 0.0000 XXY= 0.0000 XXZ= 7.9937 XZZ= -0.0000 YZZ= 0.0000 YYZ= -59.7773 XYZ= -1.9816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.0954 YYYY= -3549.8222 ZZZZ= -843.7882 XXXY= -77.7016 XXXZ= -0.0000 YYYX= -70.3530 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -742.5367 XXZZ= -248.9170 YYZZ= -909.7113 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -30.5969 N-N= 1.192829879789D+03 E-N=-9.749657845291D+03 KE= 3.091128271394D+03 Symmetry A KE= 2.157263189568D+03 Symmetry B KE= 9.338650818261D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003084808 0.000468189 0.000294252 2 6 -0.002805808 -0.001364800 -0.000294252 3 6 0.001682944 0.000689087 0.000709218 4 6 -0.000760818 0.000326166 -0.001217191 5 6 0.000297439 -0.000185609 0.001077022 6 6 0.000247276 0.000017092 -0.000146544 7 6 0.000744686 0.000102363 -0.000128869 8 6 -0.001464464 -0.000045501 -0.000279742 9 1 0.000362830 0.000031205 -0.000547589 10 1 -0.000088352 0.000002632 -0.000132043 11 1 -0.000052570 -0.000010675 -0.000048674 12 1 -0.000192134 -0.000028850 -0.000086945 13 1 -0.000081665 -0.000406221 0.000242192 14 35 -0.000062061 0.000199443 0.000000000 15 1 0.000429149 0.000240504 0.000042517 16 6 -0.001776795 -0.000387483 -0.000709218 17 6 0.001231718 0.000793472 0.000279742 18 6 -0.000671286 -0.000338247 0.000128869 19 6 -0.000213315 -0.000126230 0.000146544 20 6 -0.000139608 -0.000321606 -0.001077022 21 6 0.000441422 0.000700269 0.001217191 22 1 0.000297737 -0.000288162 -0.000242192 23 1 0.000174581 0.000085261 0.000086945 24 1 0.000049346 0.000021038 0.000048674 25 1 0.000071260 0.000052298 0.000132043 26 1 -0.000316475 -0.000180175 0.000547589 27 1 -0.000489841 -0.000045459 -0.000042517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084808 RMS 0.000719661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262222 RMS 0.000332558 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01532 0.01532 0.01765 0.01765 0.01936 Eigenvalues --- 0.01936 0.02050 0.02050 0.02078 0.02078 Eigenvalues --- 0.02084 0.02084 0.02137 0.02137 0.02140 Eigenvalues --- 0.02140 0.02181 0.02181 0.02189 0.02189 Eigenvalues --- 0.03116 0.03336 0.04616 0.06441 0.08022 Eigenvalues --- 0.15418 0.15582 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18924 0.19112 0.21784 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.23463 Eigenvalues --- 0.23463 0.24988 0.24988 0.35185 0.35185 Eigenvalues --- 0.35289 0.35289 0.35337 0.35337 0.35349 Eigenvalues --- 0.35349 0.35378 0.35378 0.35390 0.35390 Eigenvalues --- 0.35991 0.39301 0.39301 0.40400 0.40400 Eigenvalues --- 0.41519 0.41519 0.44375 0.44375 0.44794 Eigenvalues --- 0.44794 0.46350 0.46350 0.47812 0.47812 RFO step: Lambda=-8.93185647D-05 EMin= 1.53210455D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01167282 RMS(Int)= 0.00003797 Iteration 2 RMS(Cart)= 0.00005532 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 ClnCor: largest displacement from symmetrization is 2.70D-12 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75973 -0.00087 0.00000 -0.00189 -0.00189 2.75785 R2 4.25813 0.00012 0.00000 0.00086 0.00086 4.25899 R3 2.72514 0.00023 0.00000 0.00058 0.00058 2.72572 R4 2.05132 -0.00042 0.00000 -0.00118 -0.00118 2.05014 R5 2.72514 0.00023 0.00000 0.00058 0.00058 2.72572 R6 4.25813 0.00012 0.00000 0.00086 0.00086 4.25899 R7 2.05132 -0.00042 0.00000 -0.00118 -0.00118 2.05014 R8 2.67313 -0.00048 0.00000 -0.00111 -0.00111 2.67202 R9 2.67218 -0.00086 0.00000 -0.00200 -0.00200 2.67018 R10 2.61915 0.00062 0.00000 0.00131 0.00131 2.62047 R11 2.05112 -0.00034 0.00000 -0.00097 -0.00097 2.05015 R12 2.65051 -0.00036 0.00000 -0.00077 -0.00077 2.64974 R13 2.05065 -0.00016 0.00000 -0.00044 -0.00044 2.05021 R14 2.64204 -0.00003 0.00000 -0.00006 -0.00006 2.64198 R15 2.05208 -0.00007 0.00000 -0.00020 -0.00020 2.05188 R16 2.62418 0.00046 0.00000 0.00096 0.00096 2.62514 R17 2.05047 -0.00011 0.00000 -0.00032 -0.00032 2.05014 R18 2.05375 -0.00053 0.00000 -0.00150 -0.00150 2.05225 R19 2.67218 -0.00086 0.00000 -0.00200 -0.00200 2.67018 R20 2.67313 -0.00048 0.00000 -0.00111 -0.00111 2.67202 R21 2.62418 0.00046 0.00000 0.00096 0.00096 2.62514 R22 2.05375 -0.00053 0.00000 -0.00150 -0.00150 2.05225 R23 2.64204 -0.00003 0.00000 -0.00006 -0.00006 2.64198 R24 2.05047 -0.00011 0.00000 -0.00032 -0.00032 2.05014 R25 2.65051 -0.00036 0.00000 -0.00077 -0.00077 2.64974 R26 2.05208 -0.00007 0.00000 -0.00020 -0.00020 2.05188 R27 2.61915 0.00062 0.00000 0.00131 0.00131 2.62047 R28 2.05065 -0.00016 0.00000 -0.00044 -0.00044 2.05021 R29 2.05112 -0.00034 0.00000 -0.00097 -0.00097 2.05015 A1 2.19672 -0.00126 0.00000 -0.00615 -0.00615 2.19057 A2 2.02439 0.00091 0.00000 0.00545 0.00545 2.02984 A3 2.00165 -0.00023 0.00000 -0.00203 -0.00204 1.99961 A4 1.75017 0.00010 0.00000 -0.00095 -0.00095 1.74922 A5 2.01412 0.00037 0.00000 0.00175 0.00175 2.01587 A6 2.19672 -0.00126 0.00000 -0.00615 -0.00615 2.19057 A7 2.02439 0.00091 0.00000 0.00545 0.00545 2.02984 A8 2.00165 -0.00023 0.00000 -0.00203 -0.00204 1.99961 A9 2.01412 0.00037 0.00000 0.00175 0.00175 2.01587 A10 1.75017 0.00010 0.00000 -0.00095 -0.00095 1.74922 A11 2.15459 -0.00005 0.00000 -0.00026 -0.00027 2.15432 A12 2.04674 -0.00062 0.00000 -0.00256 -0.00257 2.04418 A13 2.08145 0.00067 0.00000 0.00263 0.00262 2.08407 A14 2.09401 -0.00040 0.00000 -0.00173 -0.00173 2.09228 A15 2.10939 0.00014 0.00000 0.00049 0.00048 2.10987 A16 2.07972 0.00027 0.00000 0.00132 0.00131 2.08103 A17 2.09626 0.00011 0.00000 0.00065 0.00065 2.09691 A18 2.09271 -0.00020 0.00000 -0.00123 -0.00124 2.09147 A19 2.09421 0.00009 0.00000 0.00059 0.00059 2.09480 A20 2.10450 -0.00017 0.00000 -0.00062 -0.00062 2.10387 A21 2.08794 0.00009 0.00000 0.00033 0.00033 2.08827 A22 2.09075 0.00008 0.00000 0.00030 0.00030 2.09104 A23 2.08815 0.00018 0.00000 0.00089 0.00088 2.08903 A24 2.09957 0.00002 0.00000 0.00027 0.00027 2.09984 A25 2.09547 -0.00020 0.00000 -0.00116 -0.00116 2.09431 A26 2.10193 -0.00039 0.00000 -0.00177 -0.00177 2.10015 A27 2.08737 -0.00019 0.00000 -0.00151 -0.00151 2.08585 A28 2.09388 0.00058 0.00000 0.00327 0.00327 2.09715 A29 2.04674 -0.00062 0.00000 -0.00256 -0.00257 2.04418 A30 2.15459 -0.00005 0.00000 -0.00026 -0.00027 2.15432 A31 2.08145 0.00067 0.00000 0.00263 0.00262 2.08407 A32 2.10193 -0.00039 0.00000 -0.00177 -0.00177 2.10015 A33 2.08737 -0.00019 0.00000 -0.00151 -0.00151 2.08585 A34 2.09388 0.00058 0.00000 0.00327 0.00327 2.09715 A35 2.08815 0.00018 0.00000 0.00089 0.00088 2.08903 A36 2.09547 -0.00020 0.00000 -0.00116 -0.00116 2.09431 A37 2.09957 0.00002 0.00000 0.00027 0.00027 2.09984 A38 2.10450 -0.00017 0.00000 -0.00062 -0.00062 2.10387 A39 2.09075 0.00008 0.00000 0.00030 0.00030 2.09104 A40 2.08794 0.00009 0.00000 0.00033 0.00033 2.08827 A41 2.09626 0.00011 0.00000 0.00065 0.00065 2.09691 A42 2.09421 0.00009 0.00000 0.00059 0.00059 2.09480 A43 2.09271 -0.00020 0.00000 -0.00123 -0.00124 2.09147 A44 2.09401 -0.00040 0.00000 -0.00173 -0.00173 2.09228 A45 2.10939 0.00014 0.00000 0.00049 0.00048 2.10987 A46 2.07972 0.00027 0.00000 0.00132 0.00131 2.08103 D1 2.53825 0.00009 0.00000 0.00299 0.00299 2.54123 D2 -0.25884 -0.00008 0.00000 -0.00122 -0.00122 -0.26006 D3 -0.25884 -0.00008 0.00000 -0.00122 -0.00122 -0.26006 D4 -3.05592 -0.00024 0.00000 -0.00543 -0.00543 -3.06135 D5 -2.89693 -0.00030 0.00000 -0.00620 -0.00620 -2.90313 D6 0.21358 -0.00042 0.00000 -0.01335 -0.01334 0.20023 D7 1.92347 0.00019 0.00000 -0.00286 -0.00287 1.92060 D8 -1.24921 0.00007 0.00000 -0.01001 -0.01001 -1.25923 D9 -0.09808 -0.00004 0.00000 -0.00136 -0.00136 -0.09944 D10 3.01243 -0.00016 0.00000 -0.00852 -0.00851 3.00392 D11 0.21358 -0.00042 0.00000 -0.01335 -0.01334 0.20023 D12 -2.89693 -0.00030 0.00000 -0.00620 -0.00620 -2.90313 D13 -1.24921 0.00007 0.00000 -0.01001 -0.01001 -1.25923 D14 1.92347 0.00019 0.00000 -0.00286 -0.00287 1.92060 D15 3.01243 -0.00016 0.00000 -0.00852 -0.00851 3.00392 D16 -0.09808 -0.00004 0.00000 -0.00136 -0.00136 -0.09944 D17 -3.09957 0.00010 0.00000 0.00501 0.00502 -3.09455 D18 0.05435 -0.00007 0.00000 -0.00321 -0.00320 0.05115 D19 0.01035 -0.00004 0.00000 -0.00237 -0.00237 0.00798 D20 -3.11892 -0.00021 0.00000 -0.01059 -0.01059 -3.12951 D21 3.09733 -0.00008 0.00000 -0.00418 -0.00418 3.09315 D22 -0.03872 -0.00002 0.00000 -0.00140 -0.00140 -0.04012 D23 -0.01453 0.00005 0.00000 0.00272 0.00272 -0.01181 D24 3.13261 0.00011 0.00000 0.00549 0.00549 3.13810 D25 -0.00169 0.00001 0.00000 0.00046 0.00046 -0.00123 D26 3.14119 -0.00005 0.00000 -0.00244 -0.00244 3.13875 D27 3.12780 0.00018 0.00000 0.00854 0.00854 3.13633 D28 -0.01251 0.00012 0.00000 0.00563 0.00564 -0.00687 D29 -0.00306 0.00002 0.00000 0.00118 0.00118 -0.00187 D30 3.14106 -0.00003 0.00000 -0.00132 -0.00132 3.13973 D31 3.13725 0.00008 0.00000 0.00409 0.00409 3.14133 D32 -0.00183 0.00003 0.00000 0.00158 0.00158 -0.00024 D33 -0.00107 -0.00001 0.00000 -0.00085 -0.00085 -0.00192 D34 -3.14030 -0.00005 0.00000 -0.00268 -0.00268 3.14020 D35 3.13800 0.00003 0.00000 0.00166 0.00166 3.13966 D36 -0.00123 -0.00000 0.00000 -0.00017 -0.00017 -0.00140 D37 0.00991 -0.00002 0.00000 -0.00113 -0.00113 0.00878 D38 -3.13725 -0.00008 0.00000 -0.00393 -0.00393 -3.14118 D39 -3.13404 0.00002 0.00000 0.00070 0.00070 -3.13334 D40 0.00199 -0.00004 0.00000 -0.00210 -0.00211 -0.00012 D41 3.09733 -0.00008 0.00000 -0.00418 -0.00418 3.09315 D42 -0.03872 -0.00002 0.00000 -0.00140 -0.00140 -0.04012 D43 -0.01453 0.00005 0.00000 0.00272 0.00272 -0.01181 D44 3.13261 0.00011 0.00000 0.00549 0.00549 3.13810 D45 -3.09957 0.00010 0.00000 0.00501 0.00502 -3.09455 D46 0.05435 -0.00007 0.00000 -0.00321 -0.00320 0.05115 D47 0.01035 -0.00004 0.00000 -0.00237 -0.00237 0.00798 D48 -3.11892 -0.00021 0.00000 -0.01059 -0.01059 -3.12951 D49 0.00991 -0.00002 0.00000 -0.00113 -0.00113 0.00878 D50 -3.13404 0.00002 0.00000 0.00070 0.00070 -3.13334 D51 -3.13725 -0.00008 0.00000 -0.00393 -0.00393 -3.14118 D52 0.00199 -0.00004 0.00000 -0.00210 -0.00211 -0.00012 D53 -0.00107 -0.00001 0.00000 -0.00085 -0.00085 -0.00192 D54 3.13800 0.00003 0.00000 0.00166 0.00166 3.13966 D55 -3.14030 -0.00005 0.00000 -0.00268 -0.00268 3.14020 D56 -0.00123 -0.00000 0.00000 -0.00017 -0.00017 -0.00140 D57 -0.00306 0.00002 0.00000 0.00118 0.00118 -0.00187 D58 3.13725 0.00008 0.00000 0.00409 0.00409 3.14133 D59 3.14106 -0.00003 0.00000 -0.00132 -0.00132 3.13973 D60 -0.00183 0.00003 0.00000 0.00158 0.00158 -0.00024 D61 -0.00169 0.00001 0.00000 0.00046 0.00046 -0.00123 D62 3.12780 0.00018 0.00000 0.00854 0.00854 3.13633 D63 3.14119 -0.00005 0.00000 -0.00244 -0.00244 3.13875 D64 -0.01251 0.00012 0.00000 0.00563 0.00564 -0.00687 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.046673 0.001800 NO RMS Displacement 0.011671 0.001200 NO Predicted change in Energy=-4.471989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001761 0.007079 0.000509 2 6 0 -0.005467 0.004829 1.459879 3 6 0 1.164487 0.005286 2.303501 4 6 0 2.472403 0.242681 1.821511 5 6 0 3.551942 0.170596 2.688870 6 6 0 3.348765 -0.135561 4.042051 7 6 0 2.060302 -0.368784 4.532032 8 6 0 0.972707 -0.294165 3.671022 9 1 0 -0.031469 -0.473566 4.043650 10 1 0 1.907536 -0.606644 5.579444 11 1 0 4.200022 -0.191627 4.713765 12 1 0 4.555439 0.350283 2.317694 13 1 0 2.646039 0.485523 0.778501 14 35 0 -0.635419 2.042025 0.730194 15 1 0 -0.924154 -0.321893 1.935532 16 6 0 -0.961886 -0.656379 -0.843113 17 6 0 -0.634057 -0.794143 -2.210634 18 6 0 -1.487289 -1.472691 -3.071644 19 6 0 -2.680593 -2.011722 -2.581663 20 6 0 -3.021611 -1.874902 -1.228482 21 6 0 -2.173576 -1.203013 -0.361123 22 1 0 -2.454344 -1.101568 0.681887 23 1 0 -3.949887 -2.296327 -0.857306 24 1 0 -3.349741 -2.540894 -3.253377 25 1 0 -1.226532 -1.581875 -4.119056 26 1 0 0.294615 -0.372098 -2.583262 27 1 0 0.943629 0.259307 -0.475144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459389 0.000000 3 C 2.579865 1.442390 0.000000 4 C 3.078251 2.515391 1.413972 0.000000 5 C 4.456210 3.767367 2.424001 1.386691 0.000000 6 C 5.249461 4.235350 2.795258 2.416996 1.402180 7 C 4.991349 3.720902 2.430795 2.809028 2.431700 8 C 3.808693 2.436262 1.412998 2.440897 2.798763 9 H 4.071746 2.627815 2.165117 3.423491 3.884740 10 H 5.927322 4.583044 3.414437 3.893903 3.415200 11 H 6.315034 5.320950 3.881059 3.396825 2.156713 12 H 5.120851 4.653713 3.408487 2.144018 1.084927 13 H 2.797568 2.779537 2.179736 1.084893 2.137603 14 Br 2.253762 2.253762 3.140582 3.753288 4.987248 15 H 2.170220 1.084887 2.145896 3.445047 4.565687 16 C 1.442390 2.579865 3.854924 4.438792 5.790806 17 C 2.436262 3.808693 4.924557 5.194545 6.516015 18 C 3.720902 4.991349 6.173209 6.524158 7.828012 19 C 4.235350 5.249461 6.535885 7.143084 8.448995 20 C 3.767367 4.456210 5.790806 6.631050 7.920942 21 C 2.515391 3.078251 4.438792 5.332828 6.631050 22 H 2.779537 2.797568 4.117122 5.232456 6.459246 23 H 4.653713 5.120851 6.437775 7.407323 8.656703 24 H 5.320950 6.315034 7.598696 8.209759 9.502405 25 H 4.583044 5.927322 7.034578 7.231976 8.500167 26 H 2.627815 4.071746 4.977906 4.952045 6.220939 27 H 1.084887 2.170220 2.798959 2.758995 4.101482 6 7 8 9 10 6 C 0.000000 7 C 1.398075 0.000000 8 C 2.410077 1.389162 0.000000 9 H 3.397092 2.150582 1.086005 0.000000 10 H 2.159315 1.084890 2.147935 2.477117 0.000000 11 H 1.085809 2.154719 3.393139 4.293491 2.485384 12 H 2.159979 3.412633 3.883655 4.969646 4.308841 13 H 3.395633 3.893831 3.431418 4.330139 4.978681 14 Br 5.619964 5.247178 4.085623 4.203801 6.082540 15 H 4.767597 3.956133 2.571143 2.294353 4.623597 16 C 6.535885 6.173209 4.924557 4.977906 7.034578 17 C 7.442625 7.273517 6.117641 6.291419 8.196350 18 C 8.705170 8.462855 7.273517 7.331104 9.333606 19 C 9.151323 8.705170 7.442625 7.299216 9.467250 20 C 8.448995 7.828012 6.516015 6.220939 8.500167 21 C 7.143084 6.524158 5.194545 4.952045 7.231976 22 H 6.774950 5.978513 4.618604 4.191201 6.577006 23 H 9.052233 8.299564 6.981858 6.534205 8.865449 24 H 10.192099 9.726213 8.466324 8.278368 10.459398 25 H 9.467250 9.333606 8.196350 8.323839 10.238865 26 H 7.299216 7.331104 6.291419 6.635707 8.323839 27 H 5.132801 5.168488 4.183045 4.680537 6.191690 11 12 13 14 15 11 H 0.000000 12 H 2.482165 0.000000 13 H 4.284821 2.456260 0.000000 14 Br 6.651280 5.685697 3.632217 0.000000 15 H 5.830329 5.533879 3.838870 2.669141 0.000000 16 C 7.598696 6.437775 4.117122 3.140582 2.798959 17 C 8.466324 6.981858 4.618604 4.085623 4.183045 18 C 9.726213 8.299564 5.978513 5.247178 5.168488 19 C 10.192099 9.052233 6.774950 5.619964 5.132801 20 C 9.502405 8.656703 6.459246 4.987248 4.101482 21 C 8.209759 7.407323 5.232456 3.753288 2.758995 22 H 7.833558 7.343078 5.342481 3.632217 2.126264 23 H 10.093939 9.456519 7.343078 5.685697 4.566552 24 H 11.224675 10.093939 7.833558 6.651280 6.142655 25 H 10.459398 8.865449 6.577006 6.082540 6.191690 26 H 8.278368 6.534205 4.191201 4.203801 4.680537 27 H 6.142655 4.566552 2.126264 2.669141 3.104476 16 17 18 19 20 16 C 0.000000 17 C 1.412998 0.000000 18 C 2.430795 1.389162 0.000000 19 C 2.795258 2.410077 1.398075 0.000000 20 C 2.424001 2.798763 2.431700 1.402180 0.000000 21 C 1.413972 2.440897 2.809028 2.416996 1.386691 22 H 2.179736 3.431418 3.893831 3.395633 2.137603 23 H 3.408487 3.883655 3.412633 2.159979 1.084927 24 H 3.881059 3.393139 2.154719 1.085809 2.156713 25 H 3.414437 2.147935 1.084890 2.159315 3.415200 26 H 2.165117 1.086005 2.150582 3.397092 3.884740 27 H 2.145896 2.571143 3.956133 4.767597 4.565687 21 22 23 24 25 21 C 0.000000 22 H 1.084893 0.000000 23 H 2.144018 2.456260 0.000000 24 H 3.396825 4.284821 2.482165 0.000000 25 H 3.893903 4.978681 4.308841 2.485384 0.000000 26 H 3.423491 4.330139 4.969646 4.293491 2.477117 27 H 3.445047 3.838870 5.533879 5.830329 4.623597 26 27 26 H 0.000000 27 H 2.294353 0.000000 Stoichiometry C14H12Br(1+) Framework group C2[C2(Br),X(C14H12)] Deg. of freedom 38 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.729695 -0.096049 2 6 0 -0.000000 -0.729695 -0.096049 3 6 0 1.121616 -1.567510 -0.443228 4 6 0 2.438484 -1.078684 -0.605160 5 6 0 3.452339 -1.940795 -0.994740 6 6 0 3.174395 -3.295435 -1.226704 7 6 0 1.877382 -3.792151 -1.066568 8 6 0 0.856621 -2.936424 -0.672174 9 1 0 -0.153564 -3.314298 -0.545114 10 1 0 1.666278 -4.840672 -1.248297 11 1 0 3.974025 -3.963011 -1.533162 12 1 0 4.461968 -1.564377 -1.121326 13 1 0 2.671018 -0.034453 -0.424875 14 35 0 -0.000000 -0.000000 2.036318 15 1 0 -0.971795 -1.210395 -0.135057 16 6 0 -1.121616 1.567510 -0.443228 17 6 0 -0.856621 2.936424 -0.672174 18 6 0 -1.877382 3.792151 -1.066568 19 6 0 -3.174395 3.295435 -1.226704 20 6 0 -3.452339 1.940795 -0.994740 21 6 0 -2.438484 1.078684 -0.605160 22 1 0 -2.671018 0.034453 -0.424875 23 1 0 -4.461968 1.564377 -1.121326 24 1 0 -3.974025 3.963011 -1.533162 25 1 0 -1.666278 4.840672 -1.248297 26 1 0 0.153564 3.314298 -0.545114 27 1 0 0.971795 1.210395 -0.135057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7930874 0.2516096 0.2230233 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted cartesian basis functions of B symmetry. There are 135 symmetry adapted basis functions of A symmetry. There are 129 symmetry adapted basis functions of B symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1193.3210484099 Hartrees. NAtoms= 27 NActive= 27 NUniq= 14 SFac= 3.72D+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= 135 129 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 135 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/515392/Gau-17050.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.927402 -0.000000 0.000000 -0.374065 Ang= -43.93 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) 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= 15282147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 537. Iteration 1 A*A^-1 deviation from orthogonality is 5.89D-15 for 2231 1107. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1930 360. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -3112.21796528 A.U. after 9 cycles NFock= 9 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=1 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 0.000781666 0.000095972 0.000207882 2 6 -0.000698110 -0.000364491 -0.000207882 3 6 0.000637158 0.000255592 0.000199601 4 6 -0.000147786 -0.000031745 -0.000349672 5 6 0.000007572 -0.000081097 0.000274561 6 6 -0.000073299 -0.000001378 -0.000076917 7 6 0.000144077 0.000011594 0.000007454 8 6 -0.000144847 -0.000004351 0.000118440 9 1 -0.000003282 0.000010694 -0.000003805 10 1 -0.000017954 0.000004888 0.000041800 11 1 -0.000007455 0.000014739 -0.000009306 12 1 0.000010515 0.000036360 -0.000052215 13 1 0.000036215 0.000037674 0.000269406 14 35 0.000029457 -0.000094666 -0.000000000 15 1 0.000248252 0.000160654 0.000081373 16 6 -0.000669685 -0.000151060 -0.000199601 17 6 0.000121741 0.000078604 -0.000118440 18 6 -0.000125218 -0.000072203 -0.000007454 19 6 0.000061139 0.000040455 0.000076917 20 6 0.000039780 -0.000071075 -0.000274561 21 6 0.000139705 0.000057714 0.000349672 22 1 -0.000051198 0.000010474 -0.000269406 23 1 -0.000029289 0.000023974 0.000052215 24 1 -0.000002225 0.000016367 0.000009306 25 1 0.000012011 0.000014213 -0.000041800 26 1 -0.000003365 0.000010668 0.000003805 27 1 -0.000295577 -0.000008569 -0.000081373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781666 RMS 0.000201844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608295 RMS 0.000120807 Search for a local minimum. Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.04D-05 DEPred=-4.47D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 5.0454D-01 1.2919D-01 Trust test= 1.57D+00 RLast= 4.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01499 0.01532 0.01767 0.01791 0.01935 Eigenvalues --- 0.01942 0.02050 0.02055 0.02078 0.02083 Eigenvalues --- 0.02084 0.02119 0.02137 0.02138 0.02140 Eigenvalues --- 0.02173 0.02181 0.02186 0.02189 0.02203 Eigenvalues --- 0.03117 0.03236 0.04494 0.06448 0.08026 Eigenvalues --- 0.14991 0.15587 0.15875 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16127 0.18991 0.20282 0.21781 Eigenvalues --- 0.21800 0.22000 0.22000 0.22145 0.22955 Eigenvalues --- 0.23463 0.24981 0.25100 0.34439 0.35185 Eigenvalues --- 0.35270 0.35289 0.35293 0.35337 0.35345 Eigenvalues --- 0.35349 0.35378 0.35384 0.35390 0.35416 Eigenvalues --- 0.36654 0.39250 0.39301 0.40396 0.41283 Eigenvalues --- 0.41522 0.42200 0.44374 0.44616 0.44793 Eigenvalues --- 0.45015 0.46350 0.46350 0.47594 0.47812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.20254226D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05159 -0.05159 Iteration 1 RMS(Cart)= 0.00552811 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 2.56D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75785 0.00033 -0.00010 0.00085 0.00075 2.75860 R2 4.25899 -0.00007 0.00004 -0.00092 -0.00088 4.25811 R3 2.72572 0.00061 0.00003 0.00155 0.00158 2.72731 R4 2.05014 -0.00022 -0.00006 -0.00071 -0.00077 2.04937 R5 2.72572 0.00061 0.00003 0.00155 0.00158 2.72731 R6 4.25899 -0.00007 0.00004 -0.00092 -0.00088 4.25811 R7 2.05014 -0.00022 -0.00006 -0.00071 -0.00077 2.04937 R8 2.67202 -0.00008 -0.00006 -0.00026 -0.00032 2.67170 R9 2.67018 0.00017 -0.00010 0.00023 0.00013 2.67031 R10 2.62047 0.00011 0.00007 0.00032 0.00039 2.62086 R11 2.05015 -0.00024 -0.00005 -0.00075 -0.00080 2.04935 R12 2.64974 -0.00010 -0.00004 -0.00029 -0.00033 2.64940 R13 2.05021 0.00004 -0.00002 0.00006 0.00004 2.05025 R14 2.64198 -0.00009 -0.00000 -0.00021 -0.00021 2.64177 R15 2.05188 -0.00001 -0.00001 -0.00005 -0.00006 2.05182 R16 2.62514 0.00006 0.00005 0.00021 0.00026 2.62539 R17 2.05014 0.00004 -0.00002 0.00008 0.00007 2.05021 R18 2.05225 -0.00000 -0.00008 -0.00013 -0.00021 2.05204 R19 2.67018 0.00017 -0.00010 0.00023 0.00013 2.67031 R20 2.67202 -0.00008 -0.00006 -0.00026 -0.00032 2.67170 R21 2.62514 0.00006 0.00005 0.00021 0.00026 2.62539 R22 2.05225 -0.00000 -0.00008 -0.00013 -0.00021 2.05204 R23 2.64198 -0.00009 -0.00000 -0.00021 -0.00021 2.64177 R24 2.05014 0.00004 -0.00002 0.00008 0.00007 2.05021 R25 2.64974 -0.00010 -0.00004 -0.00029 -0.00033 2.64940 R26 2.05188 -0.00001 -0.00001 -0.00005 -0.00006 2.05182 R27 2.62047 0.00011 0.00007 0.00032 0.00039 2.62086 R28 2.05021 0.00004 -0.00002 0.00006 0.00004 2.05025 R29 2.05015 -0.00024 -0.00005 -0.00075 -0.00080 2.04935 A1 2.19057 0.00025 -0.00032 0.00110 0.00078 2.19135 A2 2.02984 0.00007 0.00028 0.00159 0.00187 2.03171 A3 1.99961 -0.00006 -0.00011 -0.00239 -0.00250 1.99711 A4 1.74922 0.00002 -0.00005 -0.00076 -0.00082 1.74840 A5 2.01587 -0.00026 0.00009 -0.00129 -0.00120 2.01467 A6 2.19057 0.00025 -0.00032 0.00110 0.00078 2.19135 A7 2.02984 0.00007 0.00028 0.00159 0.00187 2.03171 A8 1.99961 -0.00006 -0.00011 -0.00239 -0.00250 1.99711 A9 2.01587 -0.00026 0.00009 -0.00129 -0.00120 2.01467 A10 1.74922 0.00002 -0.00005 -0.00076 -0.00082 1.74840 A11 2.15432 0.00022 -0.00001 0.00083 0.00082 2.15513 A12 2.04418 -0.00022 -0.00013 -0.00106 -0.00119 2.04298 A13 2.08407 -0.00000 0.00014 0.00026 0.00040 2.08447 A14 2.09228 -0.00007 -0.00009 -0.00045 -0.00054 2.09174 A15 2.10987 0.00012 0.00002 0.00072 0.00074 2.11062 A16 2.08103 -0.00005 0.00007 -0.00028 -0.00021 2.08082 A17 2.09691 0.00008 0.00003 0.00035 0.00038 2.09729 A18 2.09147 -0.00009 -0.00006 -0.00058 -0.00064 2.09083 A19 2.09480 0.00001 0.00003 0.00023 0.00026 2.09506 A20 2.10387 0.00003 -0.00003 0.00001 -0.00002 2.10385 A21 2.08827 -0.00002 0.00002 -0.00006 -0.00005 2.08822 A22 2.09104 -0.00000 0.00002 0.00006 0.00007 2.09111 A23 2.08903 -0.00003 0.00005 -0.00007 -0.00003 2.08900 A24 2.09984 0.00002 0.00001 0.00014 0.00016 2.10000 A25 2.09431 0.00001 -0.00006 -0.00007 -0.00013 2.09418 A26 2.10015 0.00000 -0.00009 -0.00010 -0.00019 2.09996 A27 2.08585 -0.00001 -0.00008 -0.00018 -0.00026 2.08559 A28 2.09715 0.00001 0.00017 0.00028 0.00045 2.09760 A29 2.04418 -0.00022 -0.00013 -0.00106 -0.00119 2.04298 A30 2.15432 0.00022 -0.00001 0.00083 0.00082 2.15513 A31 2.08407 -0.00000 0.00014 0.00026 0.00040 2.08447 A32 2.10015 0.00000 -0.00009 -0.00010 -0.00019 2.09996 A33 2.08585 -0.00001 -0.00008 -0.00018 -0.00026 2.08559 A34 2.09715 0.00001 0.00017 0.00028 0.00045 2.09760 A35 2.08903 -0.00003 0.00005 -0.00007 -0.00003 2.08900 A36 2.09431 0.00001 -0.00006 -0.00007 -0.00013 2.09418 A37 2.09984 0.00002 0.00001 0.00014 0.00016 2.10000 A38 2.10387 0.00003 -0.00003 0.00001 -0.00002 2.10385 A39 2.09104 -0.00000 0.00002 0.00006 0.00007 2.09111 A40 2.08827 -0.00002 0.00002 -0.00006 -0.00005 2.08822 A41 2.09691 0.00008 0.00003 0.00035 0.00038 2.09729 A42 2.09480 0.00001 0.00003 0.00023 0.00026 2.09506 A43 2.09147 -0.00009 -0.00006 -0.00058 -0.00064 2.09083 A44 2.09228 -0.00007 -0.00009 -0.00045 -0.00054 2.09174 A45 2.10987 0.00012 0.00002 0.00072 0.00074 2.11062 A46 2.08103 -0.00005 0.00007 -0.00028 -0.00021 2.08082 D1 2.54123 0.00028 0.00015 0.00645 0.00661 2.54784 D2 -0.26006 0.00012 -0.00006 0.00174 0.00167 -0.25839 D3 -0.26006 0.00012 -0.00006 0.00174 0.00167 -0.25839 D4 -3.06135 -0.00005 -0.00028 -0.00298 -0.00326 -3.06462 D5 -2.90313 -0.00009 -0.00032 -0.00339 -0.00371 -2.90684 D6 0.20023 -0.00006 -0.00069 -0.00225 -0.00294 0.19729 D7 1.92060 -0.00009 -0.00015 -0.00198 -0.00213 1.91847 D8 -1.25923 -0.00006 -0.00052 -0.00084 -0.00135 -1.26058 D9 -0.09944 0.00013 -0.00007 0.00178 0.00171 -0.09773 D10 3.00392 0.00016 -0.00044 0.00292 0.00248 3.00639 D11 0.20023 -0.00006 -0.00069 -0.00225 -0.00294 0.19729 D12 -2.90313 -0.00009 -0.00032 -0.00339 -0.00371 -2.90684 D13 -1.25923 -0.00006 -0.00052 -0.00084 -0.00135 -1.26058 D14 1.92060 -0.00009 -0.00015 -0.00198 -0.00213 1.91847 D15 3.00392 0.00016 -0.00044 0.00292 0.00248 3.00639 D16 -0.09944 0.00013 -0.00007 0.00178 0.00171 -0.09773 D17 -3.09455 -0.00002 0.00026 -0.00094 -0.00069 -3.09523 D18 0.05115 0.00003 -0.00017 0.00077 0.00060 0.05175 D19 0.00798 0.00001 -0.00012 0.00019 0.00007 0.00805 D20 -3.12951 0.00006 -0.00055 0.00190 0.00136 -3.12815 D21 3.09315 0.00003 -0.00022 0.00091 0.00069 3.09385 D22 -0.04012 0.00002 -0.00007 0.00062 0.00055 -0.03957 D23 -0.01181 -0.00001 0.00014 -0.00020 -0.00006 -0.01187 D24 3.13810 -0.00002 0.00028 -0.00049 -0.00020 3.13790 D25 -0.00123 0.00000 0.00002 -0.00001 0.00002 -0.00121 D26 3.13875 0.00003 -0.00013 0.00096 0.00083 3.13959 D27 3.13633 -0.00005 0.00044 -0.00168 -0.00124 3.13509 D28 -0.00687 -0.00002 0.00029 -0.00072 -0.00043 -0.00730 D29 -0.00187 -0.00001 0.00006 -0.00019 -0.00012 -0.00200 D30 3.13973 0.00002 -0.00007 0.00060 0.00053 3.14026 D31 3.14133 -0.00003 0.00021 -0.00115 -0.00094 3.14040 D32 -0.00024 -0.00001 0.00008 -0.00036 -0.00028 -0.00053 D33 -0.00192 0.00000 -0.00004 0.00018 0.00014 -0.00178 D34 3.14020 0.00002 -0.00014 0.00065 0.00051 3.14071 D35 3.13966 -0.00002 0.00009 -0.00060 -0.00052 3.13914 D36 -0.00140 -0.00000 -0.00001 -0.00014 -0.00015 -0.00155 D37 0.00878 0.00000 -0.00006 0.00001 -0.00005 0.00873 D38 -3.14118 0.00001 -0.00020 0.00030 0.00009 -3.14109 D39 -3.13334 -0.00001 0.00004 -0.00045 -0.00042 -3.13376 D40 -0.00012 0.00000 -0.00011 -0.00016 -0.00027 -0.00039 D41 3.09315 0.00003 -0.00022 0.00091 0.00069 3.09385 D42 -0.04012 0.00002 -0.00007 0.00062 0.00055 -0.03957 D43 -0.01181 -0.00001 0.00014 -0.00020 -0.00006 -0.01187 D44 3.13810 -0.00002 0.00028 -0.00049 -0.00020 3.13790 D45 -3.09455 -0.00002 0.00026 -0.00094 -0.00069 -3.09523 D46 0.05115 0.00003 -0.00017 0.00077 0.00060 0.05175 D47 0.00798 0.00001 -0.00012 0.00019 0.00007 0.00805 D48 -3.12951 0.00006 -0.00055 0.00190 0.00136 -3.12815 D49 0.00878 0.00000 -0.00006 0.00001 -0.00005 0.00873 D50 -3.13334 -0.00001 0.00004 -0.00045 -0.00042 -3.13376 D51 -3.14118 0.00001 -0.00020 0.00030 0.00009 -3.14109 D52 -0.00012 0.00000 -0.00011 -0.00016 -0.00027 -0.00039 D53 -0.00192 0.00000 -0.00004 0.00018 0.00014 -0.00178 D54 3.13966 -0.00002 0.00009 -0.00060 -0.00052 3.13914 D55 3.14020 0.00002 -0.00014 0.00065 0.00051 3.14071 D56 -0.00140 -0.00000 -0.00001 -0.00014 -0.00015 -0.00155 D57 -0.00187 -0.00001 0.00006 -0.00019 -0.00012 -0.00200 D58 3.14133 -0.00003 0.00021 -0.00115 -0.00094 3.14040 D59 3.13973 0.00002 -0.00007 0.00060 0.00053 3.14026 D60 -0.00024 -0.00001 0.00008 -0.00036 -0.00028 -0.00053 D61 -0.00123 0.00000 0.00002 -0.00001 0.00002 -0.00121 D62 3.13633 -0.00005 0.00044 -0.00168 -0.00124 3.13509 D63 3.13875 0.00003 -0.00013 0.00096 0.00083 3.13959 D64 -0.00687 -0.00002 0.00029 -0.00072 -0.00043 -0.00730 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.018527 0.001800 NO RMS Displacement 0.005524 0.001200 NO Predicted change in Energy=-6.013350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003545 -0.000496 0.000307 2 6 0 -0.002637 -0.002420 1.460081 3 6 0 1.167930 0.002102 2.304272 4 6 0 2.475766 0.240152 1.822883 5 6 0 3.554262 0.172450 2.692220 6 6 0 3.350076 -0.129777 4.045949 7 6 0 2.061517 -0.363445 4.535154 8 6 0 0.974725 -0.293326 3.672536 9 1 0 -0.029697 -0.472933 4.044083 10 1 0 1.907706 -0.597844 5.583230 11 1 0 4.200614 -0.181823 4.718845 12 1 0 4.557722 0.353440 2.321516 13 1 0 2.650630 0.481117 0.780082 14 35 0 -0.632946 2.034078 0.730194 15 1 0 -0.920326 -0.327120 1.938110 16 6 0 -0.962915 -0.660955 -0.843884 17 6 0 -0.636195 -0.794597 -2.212148 18 6 0 -1.491319 -1.468985 -3.074766 19 6 0 -2.684954 -2.007703 -2.585561 20 6 0 -3.024573 -1.874692 -1.231832 21 6 0 -2.174910 -1.207003 -0.362495 22 1 0 -2.455624 -1.107801 0.680306 23 1 0 -3.953558 -2.295023 -0.861128 24 1 0 -3.355791 -2.533156 -3.258457 25 1 0 -1.231666 -1.574725 -4.122842 26 1 0 0.292797 -0.372583 -2.583695 27 1 0 0.943442 0.252830 -0.477722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459789 0.000000 3 C 2.581483 1.443228 0.000000 4 C 3.080839 2.516535 1.413802 0.000000 5 C 4.459136 3.768325 2.423654 1.386897 0.000000 6 C 5.251971 4.235991 2.795101 2.417289 1.402004 7 C 4.993178 3.721176 2.430836 2.809332 2.431435 8 C 3.809751 2.436148 1.413065 2.441094 2.798567 9 H 4.071416 2.626629 2.164928 3.423385 3.884432 10 H 5.928885 4.583044 3.414494 3.894244 3.415031 11 H 6.317663 5.321564 3.880871 3.397022 2.156499 12 H 5.123847 4.654630 3.407994 2.143831 1.084948 13 H 2.801261 2.781373 2.179681 1.084470 2.137310 14 Br 2.253297 2.253297 3.138439 3.751830 4.984768 15 H 2.171475 1.084478 2.145524 3.445071 4.565105 16 C 1.443228 2.581483 3.858889 4.443890 5.796850 17 C 2.436148 3.809751 4.928249 5.199661 6.522877 18 C 3.721176 4.993178 6.178167 6.530381 7.836473 19 C 4.235991 5.251971 6.541750 7.149843 8.457887 20 C 3.768325 4.459136 5.796850 6.637588 7.929063 21 C 2.516535 3.080839 4.443890 5.338438 6.637588 22 H 2.781373 2.801261 4.123021 5.238422 6.465723 23 H 4.654630 5.123847 6.444081 7.413988 8.664990 24 H 5.321564 6.317663 7.604968 8.216952 9.512081 25 H 4.583044 5.928885 7.039335 7.238126 8.508983 26 H 2.626629 4.071416 4.979806 4.955676 6.226515 27 H 1.084478 2.171475 2.802276 2.764229 4.107477 6 7 8 9 10 6 C 0.000000 7 C 1.397965 0.000000 8 C 2.410078 1.389297 0.000000 9 H 3.397149 2.150887 1.085895 0.000000 10 H 2.159340 1.084925 2.148008 2.477520 0.000000 11 H 1.085777 2.154637 3.393163 4.293667 2.485490 12 H 2.159995 3.412500 3.883481 4.969360 4.308863 13 H 3.395335 3.893701 3.431430 4.329904 4.978586 14 Br 5.616134 5.242707 4.081518 4.198913 6.077325 15 H 4.766367 3.954408 2.569161 2.291201 4.621466 16 C 6.541750 6.178167 4.928249 4.979806 7.039335 17 C 7.449571 7.279398 6.121751 6.293785 8.202320 18 C 8.714193 8.470877 7.279398 7.335290 9.342010 19 C 9.161065 8.714193 7.449571 7.304662 9.476781 20 C 8.457887 7.836473 6.522877 6.226515 8.508983 21 C 7.149843 6.530381 5.199661 4.955676 7.238126 22 H 6.781610 5.984855 4.624295 4.195614 6.583112 23 H 9.061498 8.308549 6.989196 6.540473 8.874941 24 H 10.202903 9.736285 8.474011 8.284595 10.470208 25 H 9.476781 9.342010 8.202320 8.328105 10.247818 26 H 7.304662 7.335290 6.293785 6.636378 8.328105 27 H 5.138275 5.172893 4.186157 4.681929 6.195853 11 12 13 14 15 11 H 0.000000 12 H 2.482180 0.000000 13 H 4.284366 2.455467 0.000000 14 Br 6.647018 5.683298 3.632637 0.000000 15 H 5.829032 5.533459 3.840053 2.667753 0.000000 16 C 7.604968 6.444081 4.123021 3.138439 2.802276 17 C 8.474011 6.989196 4.624295 4.081518 4.186157 18 C 9.736285 8.308549 5.984855 5.242707 5.172893 19 C 10.202903 9.061498 6.781610 5.616134 5.138275 20 C 9.512081 8.664990 6.465723 4.984768 4.107477 21 C 8.216952 7.413988 5.238422 3.751830 2.764229 22 H 7.840455 7.349546 5.348687 3.632637 2.132763 23 H 10.104069 9.464959 7.349546 5.683298 4.572622 24 H 11.236786 10.104069 7.840455 6.647018 6.148365 25 H 10.470208 8.874941 6.583112 6.077325 6.195853 26 H 8.284595 6.540473 4.195614 4.198913 4.681929 27 H 6.148365 4.572622 2.132763 2.667753 3.105837 16 17 18 19 20 16 C 0.000000 17 C 1.413065 0.000000 18 C 2.430836 1.389297 0.000000 19 C 2.795101 2.410078 1.397965 0.000000 20 C 2.423654 2.798567 2.431435 1.402004 0.000000 21 C 1.413802 2.441094 2.809332 2.417289 1.386897 22 H 2.179681 3.431430 3.893701 3.395335 2.137310 23 H 3.407994 3.883481 3.412500 2.159995 1.084948 24 H 3.880871 3.393163 2.154637 1.085777 2.156499 25 H 3.414494 2.148008 1.084925 2.159340 3.415031 26 H 2.164928 1.085895 2.150887 3.397149 3.884432 27 H 2.145524 2.569161 3.954408 4.766367 4.565105 21 22 23 24 25 21 C 0.000000 22 H 1.084470 0.000000 23 H 2.143831 2.455467 0.000000 24 H 3.397022 4.284366 2.482180 0.000000 25 H 3.894244 4.978586 4.308863 2.485490 0.000000 26 H 3.423385 4.329904 4.969360 4.293667 2.477520 27 H 3.445071 3.840053 5.533459 5.829032 4.621466 26 27 26 H 0.000000 27 H 2.291201 0.000000 Stoichiometry C14H12Br(1+) Framework group C2[C2(Br),X(C14H12)] Deg. of freedom 38 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.729894 -0.101339 2 6 0 -0.000000 -0.729894 -0.101339 3 6 0 1.122783 -1.569113 -0.444819 4 6 0 2.440138 -1.081876 -0.606102 5 6 0 3.453660 -1.946726 -0.991187 6 6 0 3.174905 -3.301705 -1.219099 7 6 0 1.877293 -3.796671 -1.059360 8 6 0 0.856597 -2.938571 -0.669500 9 1 0 -0.154172 -3.314605 -0.542565 10 1 0 1.665434 -4.845696 -1.237473 11 1 0 3.974546 -3.971060 -1.521504 12 1 0 4.463926 -1.571537 -1.116518 13 1 0 2.674073 -0.038027 -0.427974 14 35 0 0.000000 -0.000000 2.030468 15 1 0 -0.970590 -1.212233 -0.138714 16 6 0 -1.122783 1.569113 -0.444819 17 6 0 -0.856597 2.938571 -0.669500 18 6 0 -1.877293 3.796671 -1.059360 19 6 0 -3.174905 3.301705 -1.219099 20 6 0 -3.453660 1.946726 -0.991187 21 6 0 -2.440138 1.081876 -0.606102 22 1 0 -2.674073 0.038027 -0.427974 23 1 0 -4.463926 1.571537 -1.116518 24 1 0 -3.974546 3.971060 -1.521504 25 1 0 -1.665434 4.845696 -1.237473 26 1 0 0.154172 3.314605 -0.542565 27 1 0 0.970590 1.212233 -0.138714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7968423 0.2511268 0.2229355 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted cartesian basis functions of B symmetry. There are 135 symmetry adapted basis functions of A symmetry. There are 129 symmetry adapted basis functions of B symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1193.3767569456 Hartrees. NAtoms= 27 NActive= 27 NUniq= 14 SFac= 3.72D+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= 135 129 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 135 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/515392/Gau-17050.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000359 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) 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= 15228027. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 152. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1445 151. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1414 231. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -3112.21797180 A.U. after 8 cycles NFock= 8 Conv=0.79D-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=1 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 -0.000114286 0.000030268 0.000183352 2 6 0.000076934 0.000089770 -0.000183352 3 6 0.000129890 0.000059267 -0.000036745 4 6 -0.000090153 -0.000054315 0.000072926 5 6 -0.000016282 -0.000000429 0.000018401 6 6 -0.000032359 0.000016215 -0.000025894 7 6 -0.000067254 0.000000838 0.000020704 8 6 0.000110221 -0.000009063 0.000039269 9 1 -0.000046198 -0.000013461 0.000064929 10 1 -0.000001613 0.000000322 0.000021345 11 1 0.000007384 -0.000005335 0.000006885 12 1 0.000023987 0.000003279 -0.000013525 13 1 0.000016416 0.000035978 -0.000054489 14 35 0.000000365 -0.000001174 0.000000000 15 1 -0.000046415 -0.000102333 -0.000024655 16 6 -0.000140585 -0.000024897 0.000036745 17 6 -0.000085619 -0.000070003 -0.000039269 18 6 0.000054904 0.000038850 -0.000020704 19 6 0.000017445 0.000031713 0.000025894 20 6 0.000013651 0.000008885 -0.000018401 21 6 0.000105054 0.000006427 -0.000072926 22 1 -0.000033931 0.000020311 0.000054489 23 1 -0.000021613 -0.000010910 0.000013525 24 1 -0.000003053 -0.000008583 -0.000006885 25 1 0.000001145 0.000001180 -0.000021345 26 1 0.000045679 0.000015128 -0.000064929 27 1 0.000096284 -0.000057929 0.000024655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183352 RMS 0.000057239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114854 RMS 0.000035619 Search for a local minimum. Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.52D-06 DEPred=-6.01D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 5.0454D-01 4.1939D-02 Trust test= 1.08D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01458 0.01532 0.01766 0.01795 0.01933 Eigenvalues --- 0.01935 0.02050 0.02056 0.02078 0.02084 Eigenvalues --- 0.02085 0.02117 0.02136 0.02137 0.02140 Eigenvalues --- 0.02174 0.02181 0.02189 0.02191 0.02197 Eigenvalues --- 0.03110 0.03583 0.03933 0.06464 0.08028 Eigenvalues --- 0.15599 0.15816 0.15854 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16073 0.16224 0.18999 0.20371 0.21783 Eigenvalues --- 0.21814 0.22000 0.22000 0.22150 0.23142 Eigenvalues --- 0.23463 0.24982 0.25436 0.34769 0.35185 Eigenvalues --- 0.35258 0.35289 0.35291 0.35337 0.35347 Eigenvalues --- 0.35349 0.35378 0.35386 0.35390 0.35474 Eigenvalues --- 0.37261 0.38702 0.39301 0.40396 0.41389 Eigenvalues --- 0.41523 0.41663 0.44374 0.44550 0.44753 Eigenvalues --- 0.44794 0.46350 0.46390 0.47771 0.47812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.17722746D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12837 -0.15236 0.02399 Iteration 1 RMS(Cart)= 0.00201557 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 3.21D-12 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 -0.00010 0.00014 -0.00043 -0.00029 2.75831 R2 4.25811 -0.00000 -0.00013 0.00008 -0.00005 4.25806 R3 2.72731 0.00010 0.00019 0.00013 0.00032 2.72763 R4 2.04937 0.00006 -0.00007 0.00018 0.00011 2.04948 R5 2.72731 0.00010 0.00019 0.00013 0.00032 2.72763 R6 4.25811 -0.00000 -0.00013 0.00008 -0.00005 4.25806 R7 2.04937 0.00006 -0.00007 0.00018 0.00011 2.04948 R8 2.67170 -0.00008 -0.00001 -0.00020 -0.00021 2.67149 R9 2.67031 0.00011 0.00006 0.00017 0.00023 2.67054 R10 2.62086 -0.00000 0.00002 0.00001 0.00003 2.62089 R11 2.04935 0.00006 -0.00008 0.00021 0.00013 2.04949 R12 2.64940 0.00000 -0.00002 0.00000 -0.00002 2.64938 R13 2.05025 0.00003 0.00002 0.00006 0.00008 2.05033 R14 2.64177 0.00000 -0.00003 0.00003 0.00000 2.64177 R15 2.05182 0.00001 -0.00000 0.00003 0.00002 2.05185 R16 2.62539 -0.00005 0.00001 -0.00008 -0.00007 2.62532 R17 2.05021 0.00002 0.00002 0.00003 0.00005 2.05026 R18 2.05204 0.00006 0.00001 0.00014 0.00015 2.05219 R19 2.67031 0.00011 0.00006 0.00017 0.00023 2.67054 R20 2.67170 -0.00008 -0.00001 -0.00020 -0.00021 2.67149 R21 2.62539 -0.00005 0.00001 -0.00008 -0.00007 2.62532 R22 2.05204 0.00006 0.00001 0.00014 0.00015 2.05219 R23 2.64177 0.00000 -0.00003 0.00003 0.00000 2.64177 R24 2.05021 0.00002 0.00002 0.00003 0.00005 2.05026 R25 2.64940 0.00000 -0.00002 0.00000 -0.00002 2.64938 R26 2.05182 0.00001 -0.00000 0.00003 0.00002 2.05185 R27 2.62086 -0.00000 0.00002 0.00001 0.00003 2.62089 R28 2.05025 0.00003 0.00002 0.00006 0.00008 2.05033 R29 2.04935 0.00006 -0.00008 0.00021 0.00013 2.04949 A1 2.19135 0.00007 0.00025 0.00007 0.00032 2.19167 A2 2.03171 -0.00009 0.00011 -0.00061 -0.00050 2.03121 A3 1.99711 -0.00003 -0.00027 -0.00042 -0.00070 1.99642 A4 1.74840 0.00000 -0.00008 0.00070 0.00062 1.74902 A5 2.01467 0.00002 -0.00020 0.00037 0.00018 2.01484 A6 2.19135 0.00007 0.00025 0.00007 0.00032 2.19167 A7 2.03171 -0.00009 0.00011 -0.00061 -0.00050 2.03121 A8 1.99711 -0.00003 -0.00027 -0.00042 -0.00070 1.99642 A9 2.01467 0.00002 -0.00020 0.00037 0.00018 2.01484 A10 1.74840 0.00000 -0.00008 0.00070 0.00062 1.74902 A11 2.15513 -0.00004 0.00011 -0.00023 -0.00011 2.15502 A12 2.04298 0.00005 -0.00009 0.00021 0.00012 2.04310 A13 2.08447 -0.00001 -0.00001 0.00003 0.00002 2.08449 A14 2.09174 0.00000 -0.00003 -0.00003 -0.00005 2.09169 A15 2.11062 0.00001 0.00008 0.00001 0.00009 2.11070 A16 2.08082 -0.00001 -0.00006 0.00002 -0.00004 2.08078 A17 2.09729 0.00001 0.00003 0.00000 0.00004 2.09733 A18 2.09083 -0.00001 -0.00005 -0.00004 -0.00010 2.09074 A19 2.09506 0.00000 0.00002 0.00004 0.00006 2.09512 A20 2.10385 0.00002 0.00001 0.00007 0.00008 2.10393 A21 2.08822 -0.00001 -0.00001 -0.00004 -0.00006 2.08817 A22 2.09111 -0.00001 0.00000 -0.00002 -0.00002 2.09109 A23 2.08900 -0.00003 -0.00002 -0.00011 -0.00013 2.08887 A24 2.10000 0.00001 0.00001 0.00004 0.00005 2.10005 A25 2.09418 0.00002 0.00001 0.00007 0.00008 2.09426 A26 2.09996 0.00002 0.00002 0.00004 0.00006 2.10002 A27 2.08559 0.00004 0.00000 0.00020 0.00021 2.08580 A28 2.09760 -0.00006 -0.00002 -0.00024 -0.00026 2.09734 A29 2.04298 0.00005 -0.00009 0.00021 0.00012 2.04310 A30 2.15513 -0.00004 0.00011 -0.00023 -0.00011 2.15502 A31 2.08447 -0.00001 -0.00001 0.00003 0.00002 2.08449 A32 2.09996 0.00002 0.00002 0.00004 0.00006 2.10002 A33 2.08559 0.00004 0.00000 0.00020 0.00021 2.08580 A34 2.09760 -0.00006 -0.00002 -0.00024 -0.00026 2.09734 A35 2.08900 -0.00003 -0.00002 -0.00011 -0.00013 2.08887 A36 2.09418 0.00002 0.00001 0.00007 0.00008 2.09426 A37 2.10000 0.00001 0.00001 0.00004 0.00005 2.10005 A38 2.10385 0.00002 0.00001 0.00007 0.00008 2.10393 A39 2.09111 -0.00001 0.00000 -0.00002 -0.00002 2.09109 A40 2.08822 -0.00001 -0.00001 -0.00004 -0.00006 2.08817 A41 2.09729 0.00001 0.00003 0.00000 0.00004 2.09733 A42 2.09506 0.00000 0.00002 0.00004 0.00006 2.09512 A43 2.09083 -0.00001 -0.00005 -0.00004 -0.00010 2.09074 A44 2.09174 0.00000 -0.00003 -0.00003 -0.00005 2.09169 A45 2.11062 0.00001 0.00008 0.00001 0.00009 2.11070 A46 2.08082 -0.00001 -0.00006 0.00002 -0.00004 2.08078 D1 2.54784 0.00007 0.00078 0.00099 0.00177 2.54961 D2 -0.25839 0.00007 0.00024 0.00153 0.00178 -0.25661 D3 -0.25839 0.00007 0.00024 0.00153 0.00178 -0.25661 D4 -3.06462 0.00007 -0.00029 0.00208 0.00179 -3.06283 D5 -2.90684 0.00000 -0.00033 -0.00043 -0.00076 -2.90760 D6 0.19729 0.00002 -0.00006 -0.00006 -0.00012 0.19717 D7 1.91847 -0.00002 -0.00020 -0.00025 -0.00046 1.91802 D8 -1.26058 -0.00001 0.00007 0.00012 0.00018 -1.26040 D9 -0.09773 -0.00001 0.00025 -0.00114 -0.00088 -0.09862 D10 3.00639 -0.00000 0.00052 -0.00077 -0.00025 3.00615 D11 0.19729 0.00002 -0.00006 -0.00006 -0.00012 0.19717 D12 -2.90684 0.00000 -0.00033 -0.00043 -0.00076 -2.90760 D13 -1.26058 -0.00001 0.00007 0.00012 0.00018 -1.26040 D14 1.91847 -0.00002 -0.00020 -0.00025 -0.00046 1.91802 D15 3.00639 -0.00000 0.00052 -0.00077 -0.00025 3.00615 D16 -0.09773 -0.00001 0.00025 -0.00114 -0.00088 -0.09862 D17 -3.09523 -0.00002 -0.00021 -0.00058 -0.00079 -3.09602 D18 0.05175 -0.00000 0.00015 -0.00036 -0.00021 0.05154 D19 0.00805 -0.00000 0.00007 -0.00020 -0.00013 0.00792 D20 -3.12815 0.00001 0.00043 0.00002 0.00045 -3.12770 D21 3.09385 0.00002 0.00019 0.00075 0.00094 3.09478 D22 -0.03957 0.00001 0.00010 0.00032 0.00042 -0.03915 D23 -0.01187 0.00001 -0.00007 0.00040 0.00033 -0.01154 D24 3.13790 -0.00001 -0.00016 -0.00003 -0.00019 3.13771 D25 -0.00121 -0.00000 -0.00001 -0.00008 -0.00008 -0.00129 D26 3.13959 0.00000 0.00017 -0.00006 0.00011 3.13969 D27 3.13509 -0.00002 -0.00036 -0.00029 -0.00066 3.13443 D28 -0.00730 -0.00001 -0.00019 -0.00027 -0.00047 -0.00777 D29 -0.00200 0.00000 -0.00004 0.00016 0.00011 -0.00189 D30 3.14026 0.00000 0.00010 -0.00004 0.00006 3.14033 D31 3.14040 -0.00000 -0.00022 0.00014 -0.00008 3.14032 D32 -0.00053 -0.00000 -0.00007 -0.00006 -0.00013 -0.00066 D33 -0.00178 0.00000 0.00004 0.00004 0.00008 -0.00170 D34 3.14071 0.00000 0.00013 -0.00001 0.00012 3.14083 D35 3.13914 0.00000 -0.00011 0.00024 0.00013 3.13928 D36 -0.00155 0.00000 -0.00002 0.00018 0.00017 -0.00138 D37 0.00873 -0.00001 0.00002 -0.00032 -0.00030 0.00843 D38 -3.14109 0.00001 0.00011 0.00011 0.00022 -3.14087 D39 -3.13376 -0.00001 -0.00007 -0.00027 -0.00034 -3.13410 D40 -0.00039 0.00000 0.00002 0.00017 0.00018 -0.00021 D41 3.09385 0.00002 0.00019 0.00075 0.00094 3.09478 D42 -0.03957 0.00001 0.00010 0.00032 0.00042 -0.03915 D43 -0.01187 0.00001 -0.00007 0.00040 0.00033 -0.01154 D44 3.13790 -0.00001 -0.00016 -0.00003 -0.00019 3.13771 D45 -3.09523 -0.00002 -0.00021 -0.00058 -0.00079 -3.09602 D46 0.05175 -0.00000 0.00015 -0.00036 -0.00021 0.05154 D47 0.00805 -0.00000 0.00007 -0.00020 -0.00013 0.00792 D48 -3.12815 0.00001 0.00043 0.00002 0.00045 -3.12770 D49 0.00873 -0.00001 0.00002 -0.00032 -0.00030 0.00843 D50 -3.13376 -0.00001 -0.00007 -0.00027 -0.00034 -3.13410 D51 -3.14109 0.00001 0.00011 0.00011 0.00022 -3.14087 D52 -0.00039 0.00000 0.00002 0.00017 0.00018 -0.00021 D53 -0.00178 0.00000 0.00004 0.00004 0.00008 -0.00170 D54 3.13914 0.00000 -0.00011 0.00024 0.00013 3.13928 D55 3.14071 0.00000 0.00013 -0.00001 0.00012 3.14083 D56 -0.00155 0.00000 -0.00002 0.00018 0.00017 -0.00138 D57 -0.00200 0.00000 -0.00004 0.00016 0.00011 -0.00189 D58 3.14040 -0.00000 -0.00022 0.00014 -0.00008 3.14032 D59 3.14026 0.00000 0.00010 -0.00004 0.00006 3.14033 D60 -0.00053 -0.00000 -0.00007 -0.00006 -0.00013 -0.00066 D61 -0.00121 -0.00000 -0.00001 -0.00008 -0.00008 -0.00129 D62 3.13509 -0.00002 -0.00036 -0.00029 -0.00066 3.13443 D63 3.13959 0.00000 0.00017 -0.00006 0.00011 3.13969 D64 -0.00730 -0.00001 -0.00019 -0.00027 -0.00047 -0.00777 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007709 0.001800 NO RMS Displacement 0.002015 0.001200 NO Predicted change in Energy=-5.878668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004282 -0.003065 0.000384 2 6 0 -0.001787 -0.004954 1.460004 3 6 0 1.168708 0.000626 2.304581 4 6 0 2.476305 0.239678 1.823373 5 6 0 3.554609 0.173899 2.693123 6 6 0 3.350362 -0.127280 4.047065 7 6 0 2.061964 -0.361985 4.536201 8 6 0 0.975437 -0.294016 3.673133 9 1 0 -0.028900 -0.474277 4.044819 10 1 0 1.908118 -0.595464 5.584503 11 1 0 4.200806 -0.177743 4.720219 12 1 0 4.557979 0.355783 2.322494 13 1 0 2.651235 0.480482 0.780471 14 35 0 -0.632151 2.031524 0.730194 15 1 0 -0.919426 -0.330559 1.937648 16 6 0 -0.962717 -0.662611 -0.844193 17 6 0 -0.636390 -0.795570 -2.212745 18 6 0 -1.492515 -1.468036 -3.075813 19 6 0 -2.686606 -2.005809 -2.586677 20 6 0 -3.025681 -1.873697 -1.232735 21 6 0 -2.175085 -1.207699 -0.362985 22 1 0 -2.455762 -1.108667 0.679917 23 1 0 -3.955099 -2.293240 -0.862106 24 1 0 -3.358265 -2.529906 -3.259831 25 1 0 -1.233355 -1.572999 -4.124115 26 1 0 0.292903 -0.374141 -2.584431 27 1 0 0.944653 0.249488 -0.477260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459635 0.000000 3 C 2.581710 1.443399 0.000000 4 C 3.081089 2.516510 1.413690 0.000000 5 C 4.459482 3.768358 2.423533 1.386914 0.000000 6 C 5.252362 4.236124 2.795035 2.417321 1.401993 7 C 4.993648 3.721495 2.430950 2.809469 2.431480 8 C 3.810103 2.436486 1.413189 2.441116 2.798480 9 H 4.071928 2.627216 2.165231 3.423538 3.884425 10 H 5.929411 4.583441 3.414665 3.894407 3.415104 11 H 6.318083 5.321715 3.880817 3.397038 2.156466 12 H 5.124171 4.654620 3.407876 2.143821 1.084988 13 H 2.801556 2.781356 2.179693 1.084541 2.137361 14 Br 2.253269 2.253269 3.137887 3.750767 4.983254 15 H 2.171056 1.084539 2.145840 3.445174 4.565327 16 C 1.443399 2.581710 3.859746 4.444875 5.798154 17 C 2.436486 3.810103 4.929356 5.201044 6.524713 18 C 3.721495 4.993648 6.179621 6.532216 7.839007 19 C 4.236124 5.252362 6.543213 7.151672 8.460507 20 C 3.768358 4.459482 5.798154 6.639127 7.931281 21 C 2.516510 3.081089 4.444875 5.339522 6.639127 22 H 2.781356 2.801556 4.123936 5.239353 6.467034 23 H 4.654620 5.124171 6.445396 7.415554 8.667303 24 H 5.321715 6.318083 7.606560 8.218988 9.515043 25 H 4.583441 5.929411 7.040905 7.240165 8.511814 26 H 2.627216 4.071928 4.980956 4.957091 6.228294 27 H 1.084539 2.171056 2.801923 2.763868 4.107178 6 7 8 9 10 6 C 0.000000 7 C 1.397966 0.000000 8 C 2.409957 1.389261 0.000000 9 H 3.397032 2.150763 1.085974 0.000000 10 H 2.159394 1.084951 2.148045 2.477368 0.000000 11 H 1.085790 2.154635 3.393068 4.293544 2.485538 12 H 2.160054 3.412591 3.883435 4.969393 4.308984 13 H 3.395406 3.893905 3.431565 4.330203 4.978816 14 Br 5.614488 5.241453 4.080854 4.198772 6.076047 15 H 4.766765 3.955016 2.569777 2.292130 4.622200 16 C 6.543213 6.179621 4.929356 4.980956 7.040905 17 C 7.451579 7.281304 6.123162 6.295187 8.204368 18 C 8.717021 8.473513 7.281304 7.337106 9.344879 19 C 9.164081 8.717021 7.451579 7.306553 9.479913 20 C 8.460507 7.839007 6.524713 6.228294 8.511814 21 C 7.151672 6.532216 5.201044 4.957091 7.240165 22 H 6.783206 5.986511 4.625595 4.196984 6.584967 23 H 9.064276 8.311228 6.991101 6.542291 8.877980 24 H 10.206322 9.739450 8.476213 8.286627 10.473734 25 H 9.479913 9.344879 8.204368 8.330029 10.250936 26 H 7.306553 7.337106 6.295187 6.637811 8.330029 27 H 5.137986 5.172724 4.185942 4.681970 6.195739 11 12 13 14 15 11 H 0.000000 12 H 2.482198 0.000000 13 H 4.284396 2.455414 0.000000 14 Br 6.645197 5.681636 3.631650 0.000000 15 H 5.829480 5.533638 3.840113 2.668316 0.000000 16 C 7.606560 6.445396 4.123936 3.137887 2.801923 17 C 8.476213 6.991101 4.625595 4.080854 4.185942 18 C 9.739450 8.311228 5.986511 5.241453 5.172724 19 C 10.206322 9.064276 6.783206 5.614488 5.137986 20 C 9.515043 8.667303 6.467034 4.983254 4.107178 21 C 8.218988 7.415554 5.239353 3.750767 2.763868 22 H 7.842230 7.350867 5.349479 3.631650 2.132526 23 H 10.107249 9.467392 7.350867 5.681636 4.572313 24 H 11.240704 10.107249 7.842230 6.645197 6.148077 25 H 10.473734 8.877980 6.584967 6.076047 6.195739 26 H 8.286627 6.542291 4.196984 4.198772 4.681970 27 H 6.148077 4.572313 2.132526 2.668316 3.105323 16 17 18 19 20 16 C 0.000000 17 C 1.413189 0.000000 18 C 2.430950 1.389261 0.000000 19 C 2.795035 2.409957 1.397966 0.000000 20 C 2.423533 2.798480 2.431480 1.401993 0.000000 21 C 1.413690 2.441116 2.809469 2.417321 1.386914 22 H 2.179693 3.431565 3.893905 3.395406 2.137361 23 H 3.407876 3.883435 3.412591 2.160054 1.084988 24 H 3.880817 3.393068 2.154635 1.085790 2.156466 25 H 3.414665 2.148045 1.084951 2.159394 3.415104 26 H 2.165231 1.085974 2.150763 3.397032 3.884425 27 H 2.145840 2.569777 3.955016 4.766765 4.565327 21 22 23 24 25 21 C 0.000000 22 H 1.084541 0.000000 23 H 2.143821 2.455414 0.000000 24 H 3.397038 4.284396 2.482198 0.000000 25 H 3.894407 4.978816 4.308984 2.485538 0.000000 26 H 3.423538 4.330203 4.969393 4.293544 2.477368 27 H 3.445174 3.840113 5.533638 5.829480 4.622200 26 27 26 H 0.000000 27 H 2.292130 0.000000 Stoichiometry C14H12Br(1+) Framework group C2[C2(Br),X(C14H12)] Deg. of freedom 38 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.729817 -0.103244 2 6 0 -0.000000 -0.729817 -0.103244 3 6 0 1.122961 -1.569512 -0.445692 4 6 0 2.440427 -1.082561 -0.605947 5 6 0 3.454269 -1.947904 -0.989140 6 6 0 3.175658 -3.303072 -1.216032 7 6 0 1.877852 -3.797865 -1.057331 8 6 0 0.856838 -2.939236 -0.669604 9 1 0 -0.154076 -3.315327 -0.543317 10 1 0 1.666149 -4.847099 -1.234555 11 1 0 3.975628 -3.972750 -1.516899 12 1 0 4.464745 -1.572872 -1.113590 13 1 0 2.674461 -0.038631 -0.427993 14 35 0 0.000000 0.000000 2.028560 15 1 0 -0.970853 -1.211693 -0.141498 16 6 0 -1.122961 1.569512 -0.445692 17 6 0 -0.856838 2.939236 -0.669604 18 6 0 -1.877852 3.797865 -1.057331 19 6 0 -3.175658 3.303072 -1.216032 20 6 0 -3.454269 1.947904 -0.989140 21 6 0 -2.440427 1.082561 -0.605947 22 1 0 -2.674461 0.038631 -0.427993 23 1 0 -4.464745 1.572872 -1.113590 24 1 0 -3.975628 3.972750 -1.516899 25 1 0 -1.666149 4.847099 -1.234555 26 1 0 0.154076 3.315327 -0.543317 27 1 0 0.970853 1.211693 -0.141498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7981121 0.2509855 0.2229235 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted cartesian basis functions of B symmetry. There are 135 symmetry adapted basis functions of A symmetry. There are 129 symmetry adapted basis functions of B symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1193.4077607566 Hartrees. NAtoms= 27 NActive= 27 NUniq= 14 SFac= 3.72D+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= 4.71D-04 NBF= 135 129 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 135 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/515392/Gau-17050.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000041 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) 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= 15228027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1485 158. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1415 231. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -3112.21797261 A.U. after 7 cycles NFock= 7 Conv=0.92D-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=1 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 -0.000030273 0.000023736 0.000022776 2 6 0.000011460 0.000036722 -0.000022776 3 6 -0.000017630 0.000013137 -0.000009421 4 6 -0.000032528 -0.000006248 0.000039316 5 6 0.000012232 0.000005239 0.000002899 6 6 0.000012200 0.000002926 -0.000015395 7 6 -0.000045057 -0.000005156 0.000001579 8 6 0.000030000 0.000015418 -0.000004035 9 1 -0.000010511 -0.000008322 0.000008989 10 1 0.000000100 -0.000000008 -0.000000117 11 1 0.000001942 0.000000857 0.000003470 12 1 0.000002343 -0.000004523 0.000005787 13 1 0.000006612 0.000005198 -0.000013715 14 35 0.000007259 -0.000023327 0.000000000 15 1 -0.000005608 -0.000053165 0.000016745 16 6 0.000007063 0.000020820 0.000009421 17 6 -0.000033452 -0.000004326 0.000004035 18 6 0.000040027 0.000021320 -0.000001579 19 6 -0.000011707 -0.000004513 0.000015395 20 6 -0.000013045 -0.000002626 -0.000002899 21 6 0.000030330 0.000013312 -0.000039316 22 1 -0.000008394 0.000000528 0.000013715 23 1 0.000000637 -0.000005054 -0.000005787 24 1 -0.000002086 -0.000000397 -0.000003470 25 1 -0.000000078 -0.000000063 0.000000117 26 1 0.000013377 -0.000000889 -0.000008989 27 1 0.000034783 -0.000040596 -0.000016745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053165 RMS 0.000017943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035781 RMS 0.000010003 Search for a local minimum. Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.06D-07 DEPred=-5.88D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.08D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01413 0.01532 0.01713 0.01766 0.01926 Eigenvalues --- 0.01935 0.02050 0.02057 0.02078 0.02084 Eigenvalues --- 0.02091 0.02121 0.02132 0.02137 0.02140 Eigenvalues --- 0.02160 0.02181 0.02185 0.02189 0.02227 Eigenvalues --- 0.02533 0.03110 0.03930 0.06464 0.08059 Eigenvalues --- 0.15599 0.15809 0.15908 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16458 0.19000 0.20288 0.21782 Eigenvalues --- 0.21911 0.22000 0.22000 0.22534 0.23186 Eigenvalues --- 0.23464 0.24983 0.25427 0.34958 0.35185 Eigenvalues --- 0.35285 0.35289 0.35301 0.35333 0.35337 Eigenvalues --- 0.35349 0.35378 0.35383 0.35390 0.35506 Eigenvalues --- 0.37960 0.39015 0.39301 0.40396 0.41496 Eigenvalues --- 0.41523 0.42431 0.44374 0.44583 0.44794 Eigenvalues --- 0.45707 0.46350 0.46905 0.47812 0.48024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.09734734D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63845 -0.61892 -0.01809 -0.00145 Iteration 1 RMS(Cart)= 0.00137149 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.80D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75831 -0.00000 -0.00017 0.00014 -0.00004 2.75827 R2 4.25806 -0.00001 -0.00005 -0.00021 -0.00026 4.25780 R3 2.72763 -0.00002 0.00024 -0.00019 0.00005 2.72768 R4 2.04948 0.00003 0.00006 0.00004 0.00009 2.04957 R5 2.72763 -0.00002 0.00024 -0.00019 0.00005 2.72768 R6 4.25806 -0.00001 -0.00005 -0.00021 -0.00026 4.25780 R7 2.04948 0.00003 0.00006 0.00004 0.00009 2.04957 R8 2.67149 -0.00001 -0.00014 0.00005 -0.00010 2.67139 R9 2.67054 -0.00000 0.00015 -0.00014 0.00001 2.67055 R10 2.62089 0.00000 0.00003 0.00001 0.00004 2.62093 R11 2.04949 0.00002 0.00007 -0.00001 0.00006 2.04954 R12 2.64938 -0.00001 -0.00002 -0.00003 -0.00006 2.64933 R13 2.05033 0.00000 0.00005 -0.00003 0.00002 2.05035 R14 2.64177 0.00002 -0.00000 0.00007 0.00006 2.64184 R15 2.05185 0.00000 0.00001 0.00000 0.00002 2.05186 R16 2.62532 -0.00002 -0.00004 -0.00001 -0.00004 2.62528 R17 2.05026 -0.00000 0.00003 -0.00003 -0.00000 2.05026 R18 2.05219 0.00001 0.00009 -0.00004 0.00005 2.05224 R19 2.67054 -0.00000 0.00015 -0.00014 0.00001 2.67055 R20 2.67149 -0.00001 -0.00014 0.00005 -0.00010 2.67139 R21 2.62532 -0.00002 -0.00004 -0.00001 -0.00004 2.62528 R22 2.05219 0.00001 0.00009 -0.00004 0.00005 2.05224 R23 2.64177 0.00002 -0.00000 0.00007 0.00006 2.64184 R24 2.05026 -0.00000 0.00003 -0.00003 -0.00000 2.05026 R25 2.64938 -0.00001 -0.00002 -0.00003 -0.00006 2.64933 R26 2.05185 0.00000 0.00001 0.00000 0.00002 2.05186 R27 2.62089 0.00000 0.00003 0.00001 0.00004 2.62093 R28 2.05033 0.00000 0.00005 -0.00003 0.00002 2.05035 R29 2.04949 0.00002 0.00007 -0.00001 0.00006 2.04954 A1 2.19167 0.00001 0.00021 -0.00007 0.00015 2.19182 A2 2.03121 -0.00000 -0.00028 0.00020 -0.00008 2.03113 A3 1.99642 -0.00001 -0.00050 -0.00011 -0.00061 1.99581 A4 1.74902 0.00002 0.00038 0.00027 0.00065 1.74967 A5 2.01484 -0.00001 0.00009 -0.00015 -0.00006 2.01479 A6 2.19167 0.00001 0.00021 -0.00007 0.00015 2.19182 A7 2.03121 -0.00000 -0.00028 0.00020 -0.00008 2.03113 A8 1.99642 -0.00001 -0.00050 -0.00011 -0.00061 1.99581 A9 2.01484 -0.00001 0.00009 -0.00015 -0.00006 2.01479 A10 1.74902 0.00002 0.00038 0.00027 0.00065 1.74967 A11 2.15502 -0.00001 -0.00006 0.00004 -0.00002 2.15500 A12 2.04310 0.00001 0.00005 -0.00000 0.00004 2.04314 A13 2.08449 -0.00001 0.00002 -0.00003 -0.00001 2.08448 A14 2.09169 0.00001 -0.00005 0.00009 0.00004 2.09173 A15 2.11070 -0.00000 0.00007 -0.00004 0.00003 2.11074 A16 2.08078 -0.00001 -0.00003 -0.00005 -0.00008 2.08070 A17 2.09733 -0.00001 0.00003 -0.00007 -0.00004 2.09729 A18 2.09074 0.00001 -0.00008 0.00010 0.00002 2.09076 A19 2.09512 0.00000 0.00004 -0.00003 0.00002 2.09513 A20 2.10393 -0.00000 0.00005 -0.00004 0.00001 2.10393 A21 2.08817 -0.00000 -0.00004 0.00000 -0.00003 2.08813 A22 2.09109 0.00000 -0.00001 0.00004 0.00003 2.09112 A23 2.08887 0.00000 -0.00008 0.00007 -0.00001 2.08886 A24 2.10005 -0.00000 0.00004 -0.00005 -0.00002 2.10003 A25 2.09426 0.00000 0.00005 -0.00002 0.00003 2.09429 A26 2.10002 0.00000 0.00003 -0.00002 0.00001 2.10002 A27 2.08580 0.00000 0.00012 -0.00006 0.00006 2.08586 A28 2.09734 -0.00001 -0.00015 0.00008 -0.00007 2.09728 A29 2.04310 0.00001 0.00005 -0.00000 0.00004 2.04314 A30 2.15502 -0.00001 -0.00006 0.00004 -0.00002 2.15500 A31 2.08449 -0.00001 0.00002 -0.00003 -0.00001 2.08448 A32 2.10002 0.00000 0.00003 -0.00002 0.00001 2.10002 A33 2.08580 0.00000 0.00012 -0.00006 0.00006 2.08586 A34 2.09734 -0.00001 -0.00015 0.00008 -0.00007 2.09728 A35 2.08887 0.00000 -0.00008 0.00007 -0.00001 2.08886 A36 2.09426 0.00000 0.00005 -0.00002 0.00003 2.09429 A37 2.10005 -0.00000 0.00004 -0.00005 -0.00002 2.10003 A38 2.10393 -0.00000 0.00005 -0.00004 0.00001 2.10393 A39 2.09109 0.00000 -0.00001 0.00004 0.00003 2.09112 A40 2.08817 -0.00000 -0.00004 0.00000 -0.00003 2.08813 A41 2.09733 -0.00001 0.00003 -0.00007 -0.00004 2.09729 A42 2.09512 0.00000 0.00004 -0.00003 0.00002 2.09513 A43 2.09074 0.00001 -0.00008 0.00010 0.00002 2.09076 A44 2.09169 0.00001 -0.00005 0.00009 0.00004 2.09173 A45 2.11070 -0.00000 0.00007 -0.00004 0.00003 2.11074 A46 2.08078 -0.00001 -0.00003 -0.00005 -0.00008 2.08070 D1 2.54961 0.00003 0.00126 0.00030 0.00156 2.55117 D2 -0.25661 0.00003 0.00117 0.00039 0.00155 -0.25506 D3 -0.25661 0.00003 0.00117 0.00039 0.00155 -0.25506 D4 -3.06283 0.00004 0.00107 0.00047 0.00154 -3.06129 D5 -2.90760 -0.00000 -0.00057 0.00010 -0.00047 -2.90807 D6 0.19717 0.00000 -0.00015 0.00008 -0.00007 0.19710 D7 1.91802 0.00000 -0.00034 0.00024 -0.00010 1.91792 D8 -1.26040 0.00000 0.00008 0.00022 0.00030 -1.26010 D9 -0.09862 -0.00000 -0.00053 0.00007 -0.00046 -0.09908 D10 3.00615 0.00000 -0.00012 0.00006 -0.00007 3.00608 D11 0.19717 0.00000 -0.00015 0.00008 -0.00007 0.19710 D12 -2.90760 -0.00000 -0.00057 0.00010 -0.00047 -2.90807 D13 -1.26040 0.00000 0.00008 0.00022 0.00030 -1.26010 D14 1.91802 0.00000 -0.00034 0.00024 -0.00010 1.91792 D15 3.00615 0.00000 -0.00012 0.00006 -0.00007 3.00608 D16 -0.09862 -0.00000 -0.00053 0.00007 -0.00046 -0.09908 D17 -3.09602 -0.00000 -0.00051 0.00020 -0.00031 -3.09633 D18 0.05154 -0.00000 -0.00012 -0.00014 -0.00026 0.05128 D19 0.00792 0.00000 -0.00009 0.00018 0.00009 0.00801 D20 -3.12770 0.00000 0.00030 -0.00015 0.00014 -3.12756 D21 3.09478 0.00000 0.00060 -0.00025 0.00035 3.09513 D22 -0.03915 0.00000 0.00028 0.00014 0.00042 -0.03873 D23 -0.01154 -0.00000 0.00021 -0.00024 -0.00003 -0.01157 D24 3.13771 0.00000 -0.00012 0.00016 0.00004 3.13775 D25 -0.00129 -0.00000 -0.00005 -0.00004 -0.00009 -0.00138 D26 3.13969 -0.00000 0.00008 -0.00020 -0.00012 3.13957 D27 3.13443 -0.00000 -0.00043 0.00029 -0.00014 3.13429 D28 -0.00777 -0.00000 -0.00030 0.00012 -0.00017 -0.00794 D29 -0.00189 0.00000 0.00007 -0.00004 0.00003 -0.00186 D30 3.14033 0.00000 0.00005 0.00000 0.00005 3.14038 D31 3.14032 0.00000 -0.00006 0.00012 0.00006 3.14037 D32 -0.00066 0.00000 -0.00009 0.00017 0.00008 -0.00058 D33 -0.00170 0.00000 0.00005 -0.00002 0.00004 -0.00166 D34 3.14083 0.00000 0.00008 -0.00006 0.00002 3.14085 D35 3.13928 0.00000 0.00008 -0.00006 0.00001 3.13929 D36 -0.00138 -0.00000 0.00011 -0.00011 0.00000 -0.00138 D37 0.00843 0.00000 -0.00019 0.00016 -0.00004 0.00839 D38 -3.14087 -0.00000 0.00014 -0.00024 -0.00010 -3.14098 D39 -3.13410 0.00000 -0.00022 0.00020 -0.00002 -3.13412 D40 -0.00021 -0.00000 0.00011 -0.00020 -0.00009 -0.00030 D41 3.09478 0.00000 0.00060 -0.00025 0.00035 3.09513 D42 -0.03915 0.00000 0.00028 0.00014 0.00042 -0.03873 D43 -0.01154 -0.00000 0.00021 -0.00024 -0.00003 -0.01157 D44 3.13771 0.00000 -0.00012 0.00016 0.00004 3.13775 D45 -3.09602 -0.00000 -0.00051 0.00020 -0.00031 -3.09633 D46 0.05154 -0.00000 -0.00012 -0.00014 -0.00026 0.05128 D47 0.00792 0.00000 -0.00009 0.00018 0.00009 0.00801 D48 -3.12770 0.00000 0.00030 -0.00015 0.00014 -3.12756 D49 0.00843 0.00000 -0.00019 0.00016 -0.00004 0.00839 D50 -3.13410 0.00000 -0.00022 0.00020 -0.00002 -3.13412 D51 -3.14087 -0.00000 0.00014 -0.00024 -0.00010 -3.14098 D52 -0.00021 -0.00000 0.00011 -0.00020 -0.00009 -0.00030 D53 -0.00170 0.00000 0.00005 -0.00002 0.00004 -0.00166 D54 3.13928 0.00000 0.00008 -0.00006 0.00001 3.13929 D55 3.14083 0.00000 0.00008 -0.00006 0.00002 3.14085 D56 -0.00138 -0.00000 0.00011 -0.00011 0.00000 -0.00138 D57 -0.00189 0.00000 0.00007 -0.00004 0.00003 -0.00186 D58 3.14032 0.00000 -0.00006 0.00012 0.00006 3.14037 D59 3.14033 0.00000 0.00005 0.00000 0.00005 3.14038 D60 -0.00066 0.00000 -0.00009 0.00017 0.00008 -0.00058 D61 -0.00129 -0.00000 -0.00005 -0.00004 -0.00009 -0.00138 D62 3.13443 -0.00000 -0.00043 0.00029 -0.00014 3.13429 D63 3.13969 -0.00000 0.00008 -0.00020 -0.00012 3.13957 D64 -0.00777 -0.00000 -0.00030 0.00012 -0.00017 -0.00794 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005092 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-1.548546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004858 -0.004870 0.000393 2 6 0 -0.001238 -0.006766 1.459995 3 6 0 1.169134 -0.000274 2.304780 4 6 0 2.476576 0.239712 1.823762 5 6 0 3.554819 0.175164 2.693715 6 6 0 3.350564 -0.125598 4.047719 7 6 0 2.062237 -0.361158 4.536727 8 6 0 0.975846 -0.294490 3.673425 9 1 0 -0.028405 -0.475527 4.045048 10 1 0 1.908403 -0.594293 5.585108 11 1 0 4.200947 -0.175048 4.721040 12 1 0 4.558118 0.357663 2.323173 13 1 0 2.651544 0.480355 0.780800 14 35 0 -0.631546 2.029580 0.730194 15 1 0 -0.918712 -0.333107 1.937564 16 6 0 -0.962557 -0.663595 -0.844392 17 6 0 -0.636457 -0.796192 -2.213037 18 6 0 -1.493209 -1.467510 -3.076339 19 6 0 -2.687727 -2.004539 -2.587331 20 6 0 -3.026572 -1.872774 -1.233327 21 6 0 -2.175327 -1.207825 -0.363374 22 1 0 -2.455944 -1.108947 0.679588 23 1 0 -3.956281 -2.291770 -0.862785 24 1 0 -3.359909 -2.527767 -3.260652 25 1 0 -1.234255 -1.572197 -4.124720 26 1 0 0.293205 -0.375451 -2.584660 27 1 0 0.945511 0.246985 -0.477176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459616 0.000000 3 C 2.581813 1.443424 0.000000 4 C 3.081214 2.516473 1.413638 0.000000 5 C 4.459666 3.768382 2.423539 1.386937 0.000000 6 C 5.252538 4.236155 2.795027 2.417289 1.401964 7 C 4.993804 3.721533 2.430938 2.809430 2.431488 8 C 3.810231 2.436545 1.413193 2.441068 2.798483 9 H 4.072082 2.627351 2.165294 3.423537 3.884455 10 H 5.929582 4.583500 3.414664 3.894368 3.415098 11 H 6.318277 5.321756 3.880818 3.397013 2.156426 12 H 5.124345 4.654633 3.407884 2.143862 1.084997 13 H 2.801682 2.781338 2.179692 1.084571 2.137357 14 Br 2.253132 2.253132 3.137209 3.749659 4.981961 15 H 2.171026 1.084587 2.145863 3.445149 4.565368 16 C 1.443424 2.581813 3.860231 4.445520 5.799001 17 C 2.436545 3.810231 4.929940 5.201905 6.525837 18 C 3.721533 4.993804 6.180396 6.533360 7.840567 19 C 4.236155 5.252538 6.544096 7.152931 8.462265 20 C 3.768382 4.459666 5.799001 6.640258 7.932870 21 C 2.516473 3.081214 4.445520 5.340330 6.640258 22 H 2.781338 2.801682 4.124512 5.240016 6.467992 23 H 4.654633 5.124345 6.446262 7.416709 8.668972 24 H 5.321756 6.318277 7.607528 8.220387 9.517026 25 H 4.583500 5.929582 7.041710 7.241389 8.513492 26 H 2.627351 4.072082 4.981428 4.957794 6.229169 27 H 1.084587 2.171026 2.801860 2.763789 4.107091 6 7 8 9 10 6 C 0.000000 7 C 1.397999 0.000000 8 C 2.409959 1.389238 0.000000 9 H 3.397041 2.150724 1.086001 0.000000 10 H 2.159413 1.084951 2.148040 2.477321 0.000000 11 H 1.085798 2.154689 3.393087 4.293561 2.485585 12 H 2.160044 3.412616 3.883447 4.969432 4.308994 13 H 3.395374 3.893895 3.431564 4.330260 4.978805 14 Br 5.613195 5.240400 4.080150 4.198523 6.075051 15 H 4.766815 3.955060 2.569836 2.292252 4.622270 16 C 6.544096 6.180396 4.929940 4.981428 7.041710 17 C 7.452724 7.282275 6.123860 6.295727 8.205373 18 C 8.718662 8.474904 7.282275 7.337836 9.346344 19 C 9.165983 8.718662 7.452724 7.307415 9.481664 20 C 8.462265 7.840567 6.525837 6.229169 8.513492 21 C 7.152931 6.533360 5.201905 4.957794 7.241389 22 H 6.784306 5.987543 4.626400 4.197676 6.586085 23 H 9.066163 8.312915 6.992295 6.543223 8.879823 24 H 10.208483 9.741303 8.477483 8.287572 10.475729 25 H 9.481664 9.346344 8.205373 8.330778 10.252480 26 H 7.307415 7.337836 6.295727 6.638258 8.330778 27 H 5.137876 5.172634 4.185881 4.681991 6.195659 11 12 13 14 15 11 H 0.000000 12 H 2.482160 0.000000 13 H 4.284354 2.455401 0.000000 14 Br 6.643811 5.680273 3.630612 0.000000 15 H 5.829548 5.533672 3.840124 2.668800 0.000000 16 C 7.607528 6.446262 4.124512 3.137209 2.801860 17 C 8.477483 6.992295 4.626400 4.080150 4.185881 18 C 9.741303 8.312915 5.987543 5.240400 5.172634 19 C 10.208483 9.066163 6.784306 5.613195 5.137876 20 C 9.517026 8.668972 6.467992 4.981961 4.107091 21 C 8.220387 7.416709 5.240016 3.749659 2.763789 22 H 7.843449 7.351829 5.350005 3.630612 2.132490 23 H 10.109399 9.469150 7.351829 5.680273 4.572213 24 H 11.243185 10.109399 7.843449 6.643811 6.147960 25 H 10.475729 8.879823 6.586085 6.075051 6.195659 26 H 8.287572 6.543223 4.197676 4.198523 4.681991 27 H 6.147960 4.572213 2.132490 2.668800 3.105286 16 17 18 19 20 16 C 0.000000 17 C 1.413193 0.000000 18 C 2.430938 1.389238 0.000000 19 C 2.795027 2.409959 1.397999 0.000000 20 C 2.423539 2.798483 2.431488 1.401964 0.000000 21 C 1.413638 2.441068 2.809430 2.417289 1.386937 22 H 2.179692 3.431564 3.893895 3.395374 2.137357 23 H 3.407884 3.883447 3.412616 2.160044 1.084997 24 H 3.880818 3.393087 2.154689 1.085798 2.156426 25 H 3.414664 2.148040 1.084951 2.159413 3.415098 26 H 2.165294 1.086001 2.150724 3.397041 3.884455 27 H 2.145863 2.569836 3.955060 4.766815 4.565368 21 22 23 24 25 21 C 0.000000 22 H 1.084571 0.000000 23 H 2.143862 2.455401 0.000000 24 H 3.397013 4.284354 2.482160 0.000000 25 H 3.894368 4.978805 4.308994 2.485585 0.000000 26 H 3.423537 4.330260 4.969432 4.293561 2.477321 27 H 3.445149 3.840124 5.533672 5.829548 4.622270 26 27 26 H 0.000000 27 H 2.292252 0.000000 Stoichiometry C14H12Br(1+) Framework group C2[C2(Br),X(C14H12)] Deg. of freedom 38 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.729808 -0.104602 2 6 0 -0.000000 -0.729808 -0.104602 3 6 0 1.123132 -1.569688 -0.446142 4 6 0 2.440718 -1.082903 -0.605459 5 6 0 3.454885 -1.948428 -0.987458 6 6 0 3.176417 -3.303662 -1.213950 7 6 0 1.878433 -3.798353 -1.056086 8 6 0 0.857144 -2.939510 -0.669642 9 1 0 -0.153910 -3.315559 -0.544122 10 1 0 1.666865 -4.847669 -1.232986 11 1 0 3.976642 -3.973490 -1.513832 12 1 0 4.465470 -1.573462 -1.111299 13 1 0 2.674720 -0.038907 -0.427670 14 35 0 0.000000 0.000000 2.027061 15 1 0 -0.970906 -1.211628 -0.143606 16 6 0 -1.123132 1.569688 -0.446142 17 6 0 -0.857144 2.939510 -0.669642 18 6 0 -1.878433 3.798353 -1.056086 19 6 0 -3.176417 3.303662 -1.213950 20 6 0 -3.454885 1.948428 -0.987458 21 6 0 -2.440718 1.082903 -0.605459 22 1 0 -2.674720 0.038907 -0.427670 23 1 0 -4.465470 1.573462 -1.111299 24 1 0 -3.976642 3.973490 -1.513832 25 1 0 -1.666865 4.847669 -1.232986 26 1 0 0.153910 3.315559 -0.544122 27 1 0 0.970906 1.211628 -0.143606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7990835 0.2508991 0.2229311 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted cartesian basis functions of B symmetry. There are 135 symmetry adapted basis functions of A symmetry. There are 129 symmetry adapted basis functions of B symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1193.4661115254 Hartrees. NAtoms= 27 NActive= 27 NUniq= 14 SFac= 3.72D+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= 135 129 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 135 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/515392/Gau-17050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000010 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) 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= 15309243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 4.76D-15 for 1262 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1500 153. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -3112.21797278 A.U. after 7 cycles NFock= 7 Conv=0.57D-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=1 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 0.000017168 0.000029460 -0.000014384 2 6 -0.000030852 0.000014518 0.000014384 3 6 -0.000032620 0.000002855 -0.000002696 4 6 0.000012526 0.000003547 0.000009641 5 6 0.000001579 0.000002675 -0.000012338 6 6 0.000004014 -0.000002196 0.000009751 7 6 -0.000006833 -0.000001380 -0.000000631 8 6 0.000002380 -0.000004382 -0.000003789 9 1 0.000001773 0.000000481 -0.000005019 10 1 -0.000001178 -0.000000517 -0.000000521 11 1 -0.000005564 -0.000000960 0.000004203 12 1 -0.000004948 -0.000001127 0.000007129 13 1 -0.000001647 -0.000003137 0.000001796 14 35 0.000005194 -0.000016691 -0.000000000 15 1 0.000010821 -0.000016952 0.000008222 16 6 0.000025241 0.000020859 0.000002696 17 6 0.000000527 -0.000004959 0.000003789 18 6 0.000006410 0.000002741 0.000000631 19 6 -0.000002059 -0.000004085 -0.000009751 20 6 -0.000002818 0.000001306 0.000012338 21 6 -0.000012327 -0.000004187 -0.000009641 22 1 0.000003137 -0.000001649 -0.000001796 23 1 0.000004714 0.000001880 -0.000007129 24 1 0.000005126 0.000002367 -0.000004203 25 1 0.000001263 0.000000243 0.000000521 26 1 -0.000001733 -0.000000610 0.000005019 27 1 0.000000708 -0.000020099 -0.000008222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032620 RMS 0.000009781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016044 RMS 0.000005078 Search for a local minimum. Step number 5 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.70D-07 DEPred=-1.55D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.01495 0.01532 0.01564 0.01766 0.01874 Eigenvalues --- 0.01935 0.02038 0.02050 0.02063 0.02078 Eigenvalues --- 0.02084 0.02097 0.02119 0.02137 0.02140 Eigenvalues --- 0.02143 0.02180 0.02181 0.02189 0.02195 Eigenvalues --- 0.02252 0.03110 0.04026 0.06466 0.08060 Eigenvalues --- 0.15599 0.15812 0.15875 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16065 0.16670 0.19002 0.20792 0.21782 Eigenvalues --- 0.21873 0.22000 0.22000 0.22495 0.23164 Eigenvalues --- 0.23464 0.24983 0.25427 0.34979 0.35185 Eigenvalues --- 0.35279 0.35289 0.35296 0.35337 0.35349 Eigenvalues --- 0.35359 0.35378 0.35390 0.35394 0.35507 Eigenvalues --- 0.38552 0.39301 0.39303 0.40396 0.41445 Eigenvalues --- 0.41523 0.42394 0.44374 0.44638 0.44794 Eigenvalues --- 0.46350 0.46397 0.46513 0.47812 0.47831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.10270190D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.21614 -0.17021 -0.04593 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035147 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.18D-12 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75827 0.00001 -0.00002 0.00004 0.00002 2.75829 R2 4.25780 -0.00001 -0.00006 -0.00008 -0.00014 4.25766 R3 2.72768 -0.00001 0.00003 -0.00004 -0.00001 2.72767 R4 2.04957 -0.00000 0.00003 -0.00002 0.00001 2.04958 R5 2.72768 -0.00001 0.00003 -0.00004 -0.00001 2.72767 R6 4.25780 -0.00001 -0.00006 -0.00008 -0.00014 4.25766 R7 2.04957 -0.00000 0.00003 -0.00002 0.00001 2.04958 R8 2.67139 0.00001 -0.00003 0.00004 0.00001 2.67140 R9 2.67055 -0.00001 0.00001 -0.00002 -0.00001 2.67054 R10 2.62093 -0.00000 0.00001 -0.00001 0.00000 2.62093 R11 2.04954 -0.00000 0.00002 -0.00001 0.00001 2.04955 R12 2.64933 0.00001 -0.00001 0.00002 0.00001 2.64933 R13 2.05035 -0.00000 0.00001 -0.00002 -0.00001 2.05034 R14 2.64184 0.00000 0.00001 -0.00001 0.00001 2.64184 R15 2.05186 -0.00000 0.00000 -0.00001 -0.00000 2.05186 R16 2.62528 0.00000 -0.00001 0.00001 -0.00001 2.62527 R17 2.05026 -0.00000 0.00000 -0.00001 -0.00000 2.05026 R18 2.05224 -0.00001 0.00002 -0.00002 -0.00001 2.05224 R19 2.67055 -0.00001 0.00001 -0.00002 -0.00001 2.67054 R20 2.67139 0.00001 -0.00003 0.00004 0.00001 2.67140 R21 2.62528 0.00000 -0.00001 0.00001 -0.00001 2.62527 R22 2.05224 -0.00001 0.00002 -0.00002 -0.00001 2.05224 R23 2.64184 0.00000 0.00001 -0.00001 0.00001 2.64184 R24 2.05026 -0.00000 0.00000 -0.00001 -0.00000 2.05026 R25 2.64933 0.00001 -0.00001 0.00002 0.00001 2.64933 R26 2.05186 -0.00000 0.00000 -0.00001 -0.00000 2.05186 R27 2.62093 -0.00000 0.00001 -0.00001 0.00000 2.62093 R28 2.05035 -0.00000 0.00001 -0.00002 -0.00001 2.05034 R29 2.04954 -0.00000 0.00002 -0.00001 0.00001 2.04955 A1 2.19182 -0.00001 0.00005 -0.00009 -0.00004 2.19178 A2 2.03113 0.00002 -0.00004 0.00007 0.00003 2.03116 A3 1.99581 -0.00000 -0.00016 0.00003 -0.00013 1.99568 A4 1.74967 0.00001 0.00017 0.00013 0.00030 1.74996 A5 2.01479 -0.00000 -0.00000 -0.00003 -0.00003 2.01475 A6 2.19182 -0.00001 0.00005 -0.00009 -0.00004 2.19178 A7 2.03113 0.00002 -0.00004 0.00007 0.00003 2.03116 A8 1.99581 -0.00000 -0.00016 0.00003 -0.00013 1.99568 A9 2.01479 -0.00000 -0.00000 -0.00003 -0.00003 2.01475 A10 1.74967 0.00001 0.00017 0.00013 0.00030 1.74996 A11 2.15500 -0.00000 -0.00001 0.00000 -0.00001 2.15499 A12 2.04314 0.00001 0.00001 0.00002 0.00003 2.04318 A13 2.08448 -0.00001 -0.00000 -0.00002 -0.00003 2.08445 A14 2.09173 0.00001 0.00001 0.00002 0.00003 2.09176 A15 2.11074 -0.00000 0.00001 -0.00003 -0.00001 2.11073 A16 2.08070 -0.00000 -0.00002 0.00001 -0.00001 2.08069 A17 2.09729 -0.00000 -0.00001 -0.00001 -0.00001 2.09728 A18 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A19 2.09513 -0.00000 0.00001 -0.00001 -0.00000 2.09513 A20 2.10393 -0.00000 0.00000 -0.00002 -0.00001 2.10392 A21 2.08813 0.00000 -0.00001 0.00003 0.00002 2.08815 A22 2.09112 -0.00000 0.00000 -0.00001 -0.00001 2.09111 A23 2.08886 0.00000 -0.00001 0.00002 0.00001 2.08887 A24 2.10003 -0.00000 -0.00000 -0.00002 -0.00002 2.10001 A25 2.09429 0.00000 0.00001 0.00000 0.00001 2.09430 A26 2.10002 0.00000 0.00000 0.00001 0.00001 2.10004 A27 2.08586 -0.00000 0.00002 -0.00003 -0.00001 2.08585 A28 2.09728 0.00000 -0.00003 0.00002 -0.00000 2.09727 A29 2.04314 0.00001 0.00001 0.00002 0.00003 2.04318 A30 2.15500 -0.00000 -0.00001 0.00000 -0.00001 2.15499 A31 2.08448 -0.00001 -0.00000 -0.00002 -0.00003 2.08445 A32 2.10002 0.00000 0.00000 0.00001 0.00001 2.10004 A33 2.08586 -0.00000 0.00002 -0.00003 -0.00001 2.08585 A34 2.09728 0.00000 -0.00003 0.00002 -0.00000 2.09727 A35 2.08886 0.00000 -0.00001 0.00002 0.00001 2.08887 A36 2.09429 0.00000 0.00001 0.00000 0.00001 2.09430 A37 2.10003 -0.00000 -0.00000 -0.00002 -0.00002 2.10001 A38 2.10393 -0.00000 0.00000 -0.00002 -0.00001 2.10392 A39 2.09112 -0.00000 0.00000 -0.00001 -0.00001 2.09111 A40 2.08813 0.00000 -0.00001 0.00003 0.00002 2.08815 A41 2.09729 -0.00000 -0.00001 -0.00001 -0.00001 2.09728 A42 2.09513 -0.00000 0.00001 -0.00001 -0.00000 2.09513 A43 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A44 2.09173 0.00001 0.00001 0.00002 0.00003 2.09176 A45 2.11074 -0.00000 0.00001 -0.00003 -0.00001 2.11073 A46 2.08070 -0.00000 -0.00002 0.00001 -0.00001 2.08069 D1 2.55117 0.00000 0.00042 -0.00009 0.00033 2.55150 D2 -0.25506 0.00001 0.00042 0.00008 0.00050 -0.25456 D3 -0.25506 0.00001 0.00042 0.00008 0.00050 -0.25456 D4 -3.06129 0.00001 0.00041 0.00025 0.00066 -3.06063 D5 -2.90807 0.00000 -0.00014 0.00025 0.00012 -2.90795 D6 0.19710 -0.00000 -0.00002 0.00013 0.00011 0.19720 D7 1.91792 0.00001 -0.00004 0.00028 0.00024 1.91816 D8 -1.26010 0.00001 0.00007 0.00015 0.00023 -1.25987 D9 -0.09908 -0.00000 -0.00014 0.00011 -0.00004 -0.09912 D10 3.00608 -0.00000 -0.00003 -0.00002 -0.00005 3.00604 D11 0.19710 -0.00000 -0.00002 0.00013 0.00011 0.19720 D12 -2.90807 0.00000 -0.00014 0.00025 0.00012 -2.90795 D13 -1.26010 0.00001 0.00007 0.00015 0.00023 -1.25987 D14 1.91792 0.00001 -0.00004 0.00028 0.00024 1.91816 D15 3.00608 -0.00000 -0.00003 -0.00002 -0.00005 3.00604 D16 -0.09908 -0.00000 -0.00014 0.00011 -0.00004 -0.09912 D17 -3.09633 0.00000 -0.00010 0.00006 -0.00004 -3.09638 D18 0.05128 -0.00000 -0.00007 0.00002 -0.00005 0.05123 D19 0.00801 -0.00000 0.00001 -0.00007 -0.00005 0.00796 D20 -3.12756 -0.00000 0.00005 -0.00011 -0.00006 -3.12762 D21 3.09513 -0.00000 0.00012 -0.00006 0.00005 3.09519 D22 -0.03873 -0.00000 0.00011 -0.00009 0.00002 -0.03871 D23 -0.01157 0.00000 0.00001 0.00006 0.00006 -0.01150 D24 3.13775 0.00000 0.00000 0.00003 0.00003 3.13778 D25 -0.00138 0.00000 -0.00002 0.00003 0.00001 -0.00138 D26 3.13957 0.00000 -0.00002 0.00003 0.00001 3.13958 D27 3.13429 0.00000 -0.00006 0.00008 0.00002 3.13431 D28 -0.00794 0.00000 -0.00006 0.00008 0.00002 -0.00792 D29 -0.00186 0.00000 0.00001 0.00001 0.00003 -0.00183 D30 3.14038 0.00000 0.00001 0.00000 0.00002 3.14039 D31 3.14037 0.00000 0.00001 0.00001 0.00002 3.14040 D32 -0.00058 0.00000 0.00001 0.00000 0.00001 -0.00056 D33 -0.00166 -0.00000 0.00001 -0.00003 -0.00001 -0.00168 D34 3.14085 -0.00000 0.00001 -0.00002 -0.00001 3.14085 D35 3.13929 -0.00000 0.00001 -0.00002 -0.00001 3.13928 D36 -0.00138 -0.00000 0.00001 -0.00001 0.00000 -0.00138 D37 0.00839 -0.00000 -0.00002 -0.00001 -0.00003 0.00836 D38 -3.14098 -0.00000 -0.00001 0.00001 -0.00000 -3.14098 D39 -3.13412 -0.00000 -0.00002 -0.00002 -0.00004 -3.13416 D40 -0.00030 -0.00000 -0.00001 0.00000 -0.00001 -0.00031 D41 3.09513 -0.00000 0.00012 -0.00006 0.00005 3.09519 D42 -0.03873 -0.00000 0.00011 -0.00009 0.00002 -0.03871 D43 -0.01157 0.00000 0.00001 0.00006 0.00006 -0.01150 D44 3.13775 0.00000 0.00000 0.00003 0.00003 3.13778 D45 -3.09633 0.00000 -0.00010 0.00006 -0.00004 -3.09638 D46 0.05128 -0.00000 -0.00007 0.00002 -0.00005 0.05123 D47 0.00801 -0.00000 0.00001 -0.00007 -0.00005 0.00796 D48 -3.12756 -0.00000 0.00005 -0.00011 -0.00006 -3.12762 D49 0.00839 -0.00000 -0.00002 -0.00001 -0.00003 0.00836 D50 -3.13412 -0.00000 -0.00002 -0.00002 -0.00004 -3.13416 D51 -3.14098 -0.00000 -0.00001 0.00001 -0.00000 -3.14098 D52 -0.00030 -0.00000 -0.00001 0.00000 -0.00001 -0.00031 D53 -0.00166 -0.00000 0.00001 -0.00003 -0.00001 -0.00168 D54 3.13929 -0.00000 0.00001 -0.00002 -0.00001 3.13928 D55 3.14085 -0.00000 0.00001 -0.00002 -0.00001 3.14085 D56 -0.00138 -0.00000 0.00001 -0.00001 0.00000 -0.00138 D57 -0.00186 0.00000 0.00001 0.00001 0.00003 -0.00183 D58 3.14037 0.00000 0.00001 0.00001 0.00002 3.14040 D59 3.14038 0.00000 0.00001 0.00000 0.00002 3.14039 D60 -0.00058 0.00000 0.00001 0.00000 0.00001 -0.00056 D61 -0.00138 0.00000 -0.00002 0.00003 0.00001 -0.00138 D62 3.13429 0.00000 -0.00006 0.00008 0.00002 3.13431 D63 3.13957 0.00000 -0.00002 0.00003 0.00001 3.13958 D64 -0.00794 0.00000 -0.00006 0.00008 0.00002 -0.00792 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-2.045826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4596 -DE/DX = 0.0 ! ! R2 R(1,14) 2.2531 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4434 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0846 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4434 -DE/DX = 0.0 ! ! R6 R(2,14) 2.2531 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0846 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4136 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4132 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,6) 1.402 -DE/DX = 0.0 ! ! R13 R(5,12) 1.085 -DE/DX = 0.0 ! ! R14 R(6,7) 1.398 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0858 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R17 R(7,10) 1.085 -DE/DX = 0.0 ! ! R18 R(8,9) 1.086 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4132 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4136 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3892 -DE/DX = 0.0 ! ! R22 R(17,26) 1.086 -DE/DX = 0.0 ! ! R23 R(18,19) 1.398 -DE/DX = 0.0 ! ! R24 R(18,25) 1.085 -DE/DX = 0.0 ! ! R25 R(19,20) 1.402 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0858 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3869 -DE/DX = 0.0 ! ! R28 R(20,23) 1.085 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,16) 125.5819 -DE/DX = 0.0 ! ! A2 A(2,1,27) 116.3749 -DE/DX = 0.0 ! ! A3 A(14,1,16) 114.3515 -DE/DX = 0.0 ! ! A4 A(14,1,27) 100.2485 -DE/DX = 0.0 ! ! A5 A(16,1,27) 115.4387 -DE/DX = 0.0 ! ! A6 A(1,2,3) 125.5819 -DE/DX = 0.0 ! ! A7 A(1,2,15) 116.3749 -DE/DX = 0.0 ! ! A8 A(3,2,14) 114.3515 -DE/DX = 0.0 ! ! A9 A(3,2,15) 115.4387 -DE/DX = 0.0 ! ! A10 A(14,2,15) 100.2485 -DE/DX = 0.0 ! ! A11 A(2,3,4) 123.4723 -DE/DX = 0.0 ! ! A12 A(2,3,8) 117.0635 -DE/DX = 0.0 ! ! A13 A(4,3,8) 119.4317 -DE/DX = 0.0 ! ! A14 A(3,4,5) 119.8474 -DE/DX = 0.0 ! ! A15 A(3,4,13) 120.9365 -DE/DX = 0.0 ! ! A16 A(5,4,13) 119.2153 -DE/DX = 0.0 ! ! A17 A(4,5,6) 120.1661 -DE/DX = 0.0 ! ! A18 A(4,5,12) 119.7916 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.0423 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.5464 -DE/DX = 0.0 ! ! A21 A(5,6,11) 119.6413 -DE/DX = 0.0 ! ! A22 A(7,6,11) 119.8123 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.6831 -DE/DX = 0.0 ! ! A24 A(6,7,10) 120.323 -DE/DX = 0.0 ! ! A25 A(8,7,10) 119.9939 -DE/DX = 0.0 ! ! A26 A(3,8,7) 120.3224 -DE/DX = 0.0 ! ! A27 A(3,8,9) 119.511 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.1651 -DE/DX = 0.0 ! ! A29 A(1,16,17) 117.0635 -DE/DX = 0.0 ! ! A30 A(1,16,21) 123.4723 -DE/DX = 0.0 ! ! A31 A(17,16,21) 119.4317 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.3224 -DE/DX = 0.0 ! ! A33 A(16,17,26) 119.511 -DE/DX = 0.0 ! ! A34 A(18,17,26) 120.1651 -DE/DX = 0.0 ! ! A35 A(17,18,19) 119.6831 -DE/DX = 0.0 ! ! A36 A(17,18,25) 119.9939 -DE/DX = 0.0 ! ! A37 A(19,18,25) 120.323 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.5464 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.8123 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.6413 -DE/DX = 0.0 ! ! A41 A(19,20,21) 120.1661 -DE/DX = 0.0 ! ! A42 A(19,20,23) 120.0423 -DE/DX = 0.0 ! ! A43 A(21,20,23) 119.7916 -DE/DX = 0.0 ! ! A44 A(16,21,20) 119.8474 -DE/DX = 0.0 ! ! A45 A(16,21,22) 120.9365 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.2153 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 146.1713 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -14.6138 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -14.6138 -DE/DX = 0.0 ! ! D4 D(27,1,2,15) -175.399 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -166.6199 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) 11.2929 -DE/DX = 0.0 ! ! D7 D(14,1,16,17) 109.8886 -DE/DX = 0.0 ! ! D8 D(14,1,16,21) -72.1985 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) -5.677 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) 172.2359 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 11.2929 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -166.6199 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -72.1985 -DE/DX = 0.0 ! ! D14 D(14,2,3,8) 109.8886 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 172.2359 -DE/DX = 0.0 ! ! D16 D(15,2,3,8) -5.677 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -177.4069 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 2.9381 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.4591 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) -179.1959 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 177.3382 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -2.2192 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.6629 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.7797 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0793 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) 179.8842 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) 179.5816 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) -0.4549 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.1065 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9303 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) 179.9301 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) -0.0331 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0951 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9576 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.868 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0792 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.4808 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -179.9647 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.5717 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.0173 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) 177.3382 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) -2.2192 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) -0.6629 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) 179.7797 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) -177.4069 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) 2.9381 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) 0.4591 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) -179.1959 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.4808 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) -179.5717 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) -179.9647 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) -0.0173 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0951 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.868 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) 179.9576 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) -0.0792 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1065 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) 179.9301 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) 179.9303 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) -0.0331 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) -0.0793 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) 179.5816 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) 179.8842 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) -0.4549 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004858 -0.004870 0.000393 2 6 0 -0.001238 -0.006766 1.459995 3 6 0 1.169134 -0.000274 2.304780 4 6 0 2.476576 0.239712 1.823762 5 6 0 3.554819 0.175164 2.693715 6 6 0 3.350564 -0.125598 4.047719 7 6 0 2.062237 -0.361158 4.536727 8 6 0 0.975846 -0.294490 3.673425 9 1 0 -0.028405 -0.475527 4.045048 10 1 0 1.908403 -0.594293 5.585108 11 1 0 4.200947 -0.175048 4.721040 12 1 0 4.558118 0.357663 2.323173 13 1 0 2.651544 0.480355 0.780800 14 35 0 -0.631546 2.029580 0.730194 15 1 0 -0.918712 -0.333107 1.937564 16 6 0 -0.962557 -0.663595 -0.844392 17 6 0 -0.636457 -0.796192 -2.213037 18 6 0 -1.493209 -1.467510 -3.076339 19 6 0 -2.687727 -2.004539 -2.587331 20 6 0 -3.026572 -1.872774 -1.233327 21 6 0 -2.175327 -1.207825 -0.363374 22 1 0 -2.455944 -1.108947 0.679588 23 1 0 -3.956281 -2.291770 -0.862785 24 1 0 -3.359909 -2.527767 -3.260652 25 1 0 -1.234255 -1.572197 -4.124720 26 1 0 0.293205 -0.375451 -2.584660 27 1 0 0.945511 0.246985 -0.477176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459616 0.000000 3 C 2.581813 1.443424 0.000000 4 C 3.081214 2.516473 1.413638 0.000000 5 C 4.459666 3.768382 2.423539 1.386937 0.000000 6 C 5.252538 4.236155 2.795027 2.417289 1.401964 7 C 4.993804 3.721533 2.430938 2.809430 2.431488 8 C 3.810231 2.436545 1.413193 2.441068 2.798483 9 H 4.072082 2.627351 2.165294 3.423537 3.884455 10 H 5.929582 4.583500 3.414664 3.894368 3.415098 11 H 6.318277 5.321756 3.880818 3.397013 2.156426 12 H 5.124345 4.654633 3.407884 2.143862 1.084997 13 H 2.801682 2.781338 2.179692 1.084571 2.137357 14 Br 2.253132 2.253132 3.137209 3.749659 4.981961 15 H 2.171026 1.084587 2.145863 3.445149 4.565368 16 C 1.443424 2.581813 3.860231 4.445520 5.799001 17 C 2.436545 3.810231 4.929940 5.201905 6.525837 18 C 3.721533 4.993804 6.180396 6.533360 7.840567 19 C 4.236155 5.252538 6.544096 7.152931 8.462265 20 C 3.768382 4.459666 5.799001 6.640258 7.932870 21 C 2.516473 3.081214 4.445520 5.340330 6.640258 22 H 2.781338 2.801682 4.124512 5.240016 6.467992 23 H 4.654633 5.124345 6.446262 7.416709 8.668972 24 H 5.321756 6.318277 7.607528 8.220387 9.517026 25 H 4.583500 5.929582 7.041710 7.241389 8.513492 26 H 2.627351 4.072082 4.981428 4.957794 6.229169 27 H 1.084587 2.171026 2.801860 2.763789 4.107091 6 7 8 9 10 6 C 0.000000 7 C 1.397999 0.000000 8 C 2.409959 1.389238 0.000000 9 H 3.397041 2.150724 1.086001 0.000000 10 H 2.159413 1.084951 2.148040 2.477321 0.000000 11 H 1.085798 2.154689 3.393087 4.293561 2.485585 12 H 2.160044 3.412616 3.883447 4.969432 4.308994 13 H 3.395374 3.893895 3.431564 4.330260 4.978805 14 Br 5.613195 5.240400 4.080150 4.198523 6.075051 15 H 4.766815 3.955060 2.569836 2.292252 4.622270 16 C 6.544096 6.180396 4.929940 4.981428 7.041710 17 C 7.452724 7.282275 6.123860 6.295727 8.205373 18 C 8.718662 8.474904 7.282275 7.337836 9.346344 19 C 9.165983 8.718662 7.452724 7.307415 9.481664 20 C 8.462265 7.840567 6.525837 6.229169 8.513492 21 C 7.152931 6.533360 5.201905 4.957794 7.241389 22 H 6.784306 5.987543 4.626400 4.197676 6.586085 23 H 9.066163 8.312915 6.992295 6.543223 8.879823 24 H 10.208483 9.741303 8.477483 8.287572 10.475729 25 H 9.481664 9.346344 8.205373 8.330778 10.252480 26 H 7.307415 7.337836 6.295727 6.638258 8.330778 27 H 5.137876 5.172634 4.185881 4.681991 6.195659 11 12 13 14 15 11 H 0.000000 12 H 2.482160 0.000000 13 H 4.284354 2.455401 0.000000 14 Br 6.643811 5.680273 3.630612 0.000000 15 H 5.829548 5.533672 3.840124 2.668800 0.000000 16 C 7.607528 6.446262 4.124512 3.137209 2.801860 17 C 8.477483 6.992295 4.626400 4.080150 4.185881 18 C 9.741303 8.312915 5.987543 5.240400 5.172634 19 C 10.208483 9.066163 6.784306 5.613195 5.137876 20 C 9.517026 8.668972 6.467992 4.981961 4.107091 21 C 8.220387 7.416709 5.240016 3.749659 2.763789 22 H 7.843449 7.351829 5.350005 3.630612 2.132490 23 H 10.109399 9.469150 7.351829 5.680273 4.572213 24 H 11.243185 10.109399 7.843449 6.643811 6.147960 25 H 10.475729 8.879823 6.586085 6.075051 6.195659 26 H 8.287572 6.543223 4.197676 4.198523 4.681991 27 H 6.147960 4.572213 2.132490 2.668800 3.105286 16 17 18 19 20 16 C 0.000000 17 C 1.413193 0.000000 18 C 2.430938 1.389238 0.000000 19 C 2.795027 2.409959 1.397999 0.000000 20 C 2.423539 2.798483 2.431488 1.401964 0.000000 21 C 1.413638 2.441068 2.809430 2.417289 1.386937 22 H 2.179692 3.431564 3.893895 3.395374 2.137357 23 H 3.407884 3.883447 3.412616 2.160044 1.084997 24 H 3.880818 3.393087 2.154689 1.085798 2.156426 25 H 3.414664 2.148040 1.084951 2.159413 3.415098 26 H 2.165294 1.086001 2.150724 3.397041 3.884455 27 H 2.145863 2.569836 3.955060 4.766815 4.565368 21 22 23 24 25 21 C 0.000000 22 H 1.084571 0.000000 23 H 2.143862 2.455401 0.000000 24 H 3.397013 4.284354 2.482160 0.000000 25 H 3.894368 4.978805 4.308994 2.485585 0.000000 26 H 3.423537 4.330260 4.969432 4.293561 2.477321 27 H 3.445149 3.840124 5.533672 5.829548 4.622270 26 27 26 H 0.000000 27 H 2.292252 0.000000 Stoichiometry C14H12Br(1+) Framework group C2[C2(Br),X(C14H12)] Deg. of freedom 38 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.729808 -0.104602 2 6 0 -0.000000 -0.729808 -0.104602 3 6 0 1.123132 -1.569688 -0.446142 4 6 0 2.440718 -1.082903 -0.605459 5 6 0 3.454885 -1.948428 -0.987458 6 6 0 3.176417 -3.303662 -1.213950 7 6 0 1.878433 -3.798353 -1.056086 8 6 0 0.857144 -2.939510 -0.669642 9 1 0 -0.153910 -3.315559 -0.544122 10 1 0 1.666865 -4.847669 -1.232986 11 1 0 3.976642 -3.973490 -1.513832 12 1 0 4.465470 -1.573462 -1.111299 13 1 0 2.674720 -0.038907 -0.427670 14 35 0 0.000000 -0.000000 2.027061 15 1 0 -0.970906 -1.211628 -0.143606 16 6 0 -1.123132 1.569688 -0.446142 17 6 0 -0.857144 2.939510 -0.669642 18 6 0 -1.878433 3.798353 -1.056086 19 6 0 -3.176417 3.303662 -1.213950 20 6 0 -3.454885 1.948428 -0.987458 21 6 0 -2.440718 1.082903 -0.605459 22 1 0 -2.674720 0.038907 -0.427670 23 1 0 -4.465470 1.573462 -1.111299 24 1 0 -3.976642 3.973490 -1.513832 25 1 0 -1.666865 4.847669 -1.232986 26 1 0 0.153910 3.315559 -0.544122 27 1 0 0.970906 1.211628 -0.143606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7990835 0.2508991 0.2229311 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95457 -61.91636 -56.43681 -56.43368 -56.43262 Alpha occ. eigenvalues -- -10.31191 -10.31155 -10.24324 -10.24324 -10.23028 Alpha occ. eigenvalues -- -10.23028 -10.23020 -10.23020 -10.22641 -10.22641 Alpha occ. eigenvalues -- -10.21842 -10.21842 -10.21730 -10.21730 -8.62706 Alpha occ. eigenvalues -- -6.58039 -6.56985 -6.56644 -2.69616 -2.69400 Alpha occ. eigenvalues -- -2.69128 -2.68290 -2.68271 -0.92158 -0.89197 Alpha occ. eigenvalues -- -0.86821 -0.80372 -0.78766 -0.77890 -0.77824 Alpha occ. eigenvalues -- -0.73805 -0.69054 -0.64337 -0.64052 -0.62439 Alpha occ. eigenvalues -- -0.59842 -0.55958 -0.55099 -0.50981 -0.50707 Alpha occ. eigenvalues -- -0.49373 -0.47182 -0.46294 -0.46019 -0.45105 Alpha occ. eigenvalues -- -0.44893 -0.44302 -0.43244 -0.40829 -0.38587 Alpha occ. eigenvalues -- -0.38296 -0.37889 -0.37427 -0.36795 -0.35065 Alpha occ. eigenvalues -- -0.32473 -0.28517 -0.28257 -0.28217 -0.28066 Alpha virt. eigenvalues -- -0.14107 -0.11141 -0.02936 -0.02847 -0.01361 Alpha virt. eigenvalues -- 0.00625 0.06802 0.07491 0.08209 0.10519 Alpha virt. eigenvalues -- 0.13256 0.13323 0.13423 0.14642 0.14796 Alpha virt. eigenvalues -- 0.15145 0.17363 0.17499 0.18250 0.20383 Alpha virt. eigenvalues -- 0.20498 0.23557 0.24527 0.25356 0.27901 Alpha virt. eigenvalues -- 0.28182 0.29145 0.30260 0.30425 0.33642 Alpha virt. eigenvalues -- 0.35286 0.37738 0.39883 0.40044 0.40464 Alpha virt. eigenvalues -- 0.42782 0.43853 0.43973 0.44131 0.45469 Alpha virt. eigenvalues -- 0.46658 0.48914 0.50316 0.50590 0.51150 Alpha virt. eigenvalues -- 0.51526 0.52957 0.53390 0.54281 0.55055 Alpha virt. eigenvalues -- 0.55970 0.56502 0.57104 0.57217 0.57237 Alpha virt. eigenvalues -- 0.57881 0.58954 0.59031 0.59314 0.59331 Alpha virt. eigenvalues -- 0.59770 0.59868 0.63392 0.63715 0.65528 Alpha virt. eigenvalues -- 0.66715 0.70222 0.74109 0.75750 0.76326 Alpha virt. eigenvalues -- 0.77864 0.78437 0.79553 0.81176 0.81717 Alpha virt. eigenvalues -- 0.82144 0.82154 0.82611 0.83673 0.84218 Alpha virt. eigenvalues -- 0.87299 0.88830 0.89290 0.91433 0.91553 Alpha virt. eigenvalues -- 0.92306 0.93267 0.94878 0.96212 1.00703 Alpha virt. eigenvalues -- 1.00992 1.01451 1.05958 1.06871 1.07696 Alpha virt. eigenvalues -- 1.09243 1.12017 1.13904 1.14160 1.16701 Alpha virt. eigenvalues -- 1.17731 1.19346 1.22256 1.24315 1.25561 Alpha virt. eigenvalues -- 1.27856 1.33345 1.33588 1.40154 1.40359 Alpha virt. eigenvalues -- 1.41126 1.41128 1.43140 1.43452 1.44458 Alpha virt. eigenvalues -- 1.44533 1.46268 1.46279 1.47471 1.47642 Alpha virt. eigenvalues -- 1.49162 1.57904 1.59028 1.64619 1.71128 Alpha virt. eigenvalues -- 1.76144 1.76380 1.78125 1.79064 1.82703 Alpha virt. eigenvalues -- 1.83372 1.86750 1.86940 1.89495 1.90342 Alpha virt. eigenvalues -- 1.91087 1.94168 1.94379 1.94679 1.97371 Alpha virt. eigenvalues -- 2.01951 2.02476 2.06988 2.07938 2.08027 Alpha virt. eigenvalues -- 2.11643 2.12171 2.12321 2.13715 2.14098 Alpha virt. eigenvalues -- 2.16558 2.19103 2.21165 2.25921 2.27114 Alpha virt. eigenvalues -- 2.27913 2.28083 2.28174 2.35598 2.37743 Alpha virt. eigenvalues -- 2.44365 2.44773 2.49908 2.56312 2.56584 Alpha virt. eigenvalues -- 2.57324 2.61353 2.62462 2.64053 2.68145 Alpha virt. eigenvalues -- 2.69903 2.71510 2.71923 2.72029 2.72652 Alpha virt. eigenvalues -- 2.76724 2.84628 2.90521 2.90588 3.08945 Alpha virt. eigenvalues -- 3.11916 3.37326 3.38848 4.05446 4.05453 Alpha virt. eigenvalues -- 4.08696 4.08741 4.09166 4.09177 4.22940 Alpha virt. eigenvalues -- 4.24823 4.29498 4.29752 4.38740 4.42806 Alpha virt. eigenvalues -- 4.66787 4.69549 8.59734 73.39720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351484 0.210554 -0.016928 -0.007295 0.000104 0.000008 2 C 0.210554 5.351484 0.367857 -0.063614 0.007455 0.000372 3 C -0.016928 0.367857 4.633696 0.515799 -0.015599 -0.031618 4 C -0.007295 -0.063614 0.515799 4.974259 0.530793 -0.037618 5 C 0.000104 0.007455 -0.015599 0.530793 4.857660 0.530124 6 C 0.000008 0.000372 -0.031618 -0.037618 0.530124 4.850260 7 C -0.000266 0.006675 -0.018832 -0.039807 -0.026231 0.533770 8 C 0.006340 -0.040822 0.501315 -0.054285 -0.042522 -0.035044 9 H 0.000295 -0.008559 -0.044810 0.004559 0.000186 0.004298 10 H 0.000002 -0.000180 0.003263 0.000638 0.004084 -0.038200 11 H -0.000000 0.000004 0.000529 0.004743 -0.039187 0.364893 12 H 0.000006 -0.000211 0.003127 -0.034905 0.364586 -0.037959 13 H 0.003983 -0.013082 -0.038792 0.357892 -0.034919 0.004298 14 Br 0.083339 0.083339 -0.037701 -0.000623 -0.000094 0.000042 15 H -0.047324 0.361487 -0.022693 0.004515 -0.000107 0.000001 16 C 0.367857 -0.016928 0.000827 0.000612 -0.000007 0.000000 17 C -0.040822 0.006340 -0.000143 -0.000002 0.000000 -0.000000 18 C 0.006675 -0.000266 0.000001 -0.000000 0.000000 -0.000000 19 C 0.000372 0.000008 0.000000 0.000000 0.000000 0.000000 20 C 0.007455 0.000104 -0.000007 0.000000 0.000000 0.000000 21 C -0.063614 -0.007295 0.000612 -0.000013 0.000000 0.000000 22 H -0.013082 0.003983 0.000343 0.000004 -0.000000 0.000000 23 H -0.000211 0.000006 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000004 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000180 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 H -0.008559 0.000295 -0.000004 -0.000000 -0.000000 -0.000000 27 H 0.361487 -0.047324 -0.002279 0.002709 0.000035 -0.000001 7 8 9 10 11 12 1 C -0.000266 0.006340 0.000295 0.000002 -0.000000 0.000006 2 C 0.006675 -0.040822 -0.008559 -0.000180 0.000004 -0.000211 3 C -0.018832 0.501315 -0.044810 0.003263 0.000529 0.003127 4 C -0.039807 -0.054285 0.004559 0.000638 0.004743 -0.034905 5 C -0.026231 -0.042522 0.000186 0.004084 -0.039187 0.364586 6 C 0.533770 -0.035044 0.004298 -0.038200 0.364893 -0.037959 7 C 4.869802 0.517542 -0.035764 0.364955 -0.039194 0.004007 8 C 0.517542 4.976167 0.363826 -0.034975 0.004525 0.000744 9 H -0.035764 0.363826 0.523551 -0.004561 -0.000144 0.000014 10 H 0.364955 -0.034975 -0.004561 0.528815 -0.004733 -0.000141 11 H -0.039194 0.004525 -0.000144 -0.004733 0.529633 -0.004724 12 H 0.004007 0.000744 0.000014 -0.000141 -0.004724 0.528635 13 H 0.000171 0.004736 -0.000117 0.000013 -0.000146 -0.004517 14 Br 0.000028 -0.003345 0.000039 0.000001 -0.000000 -0.000001 15 H 0.000296 -0.006180 0.006220 -0.000013 -0.000000 0.000002 16 C 0.000001 -0.000143 -0.000004 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000016 0.000002 0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000149 0.000003 0.000000 -0.000000 0.000003 13 14 15 16 17 18 1 C 0.003983 0.083339 -0.047324 0.367857 -0.040822 0.006675 2 C -0.013082 0.083339 0.361487 -0.016928 0.006340 -0.000266 3 C -0.038792 -0.037701 -0.022693 0.000827 -0.000143 0.000001 4 C 0.357892 -0.000623 0.004515 0.000612 -0.000002 -0.000000 5 C -0.034919 -0.000094 -0.000107 -0.000007 0.000000 0.000000 6 C 0.004298 0.000042 0.000001 0.000000 -0.000000 -0.000000 7 C 0.000171 0.000028 0.000296 0.000001 0.000000 -0.000000 8 C 0.004736 -0.003345 -0.006180 -0.000143 0.000000 0.000000 9 H -0.000117 0.000039 0.006220 -0.000004 0.000000 0.000000 10 H 0.000013 0.000001 -0.000013 -0.000000 0.000000 -0.000000 11 H -0.000146 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004517 -0.000001 0.000002 0.000000 -0.000000 0.000000 13 H 0.527549 0.000269 -0.000060 0.000343 -0.000016 -0.000000 14 Br 0.000269 34.925299 -0.014739 -0.037701 -0.003345 0.000028 15 H -0.000060 -0.014739 0.448719 -0.002279 0.000149 0.000000 16 C 0.000343 -0.037701 -0.002279 4.633696 0.501315 -0.018832 17 C -0.000016 -0.003345 0.000149 0.501315 4.976167 0.517542 18 C -0.000000 0.000028 0.000000 -0.018832 0.517542 4.869802 19 C 0.000000 0.000042 -0.000001 -0.031618 -0.035044 0.533770 20 C -0.000000 -0.000094 0.000035 -0.015599 -0.042522 -0.026231 21 C 0.000004 -0.000623 0.002709 0.515799 -0.054285 -0.039807 22 H 0.000001 0.000269 0.004557 -0.038792 0.004736 0.000171 23 H 0.000000 -0.000001 0.000003 0.003127 0.000744 0.004007 24 H -0.000000 -0.000000 -0.000000 0.000529 0.004525 -0.039194 25 H 0.000000 0.000001 0.000000 0.003263 -0.034975 0.364955 26 H 0.000002 0.000039 0.000003 -0.044810 0.363826 -0.035764 27 H 0.004557 -0.014739 0.002648 -0.022693 -0.006180 0.000296 19 20 21 22 23 24 1 C 0.000372 0.007455 -0.063614 -0.013082 -0.000211 0.000004 2 C 0.000008 0.000104 -0.007295 0.003983 0.000006 -0.000000 3 C 0.000000 -0.000007 0.000612 0.000343 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000013 0.000004 -0.000000 0.000000 5 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 0.000000 -0.000002 -0.000016 -0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 0.000002 0.000000 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000004 0.000001 0.000000 -0.000000 14 Br 0.000042 -0.000094 -0.000623 0.000269 -0.000001 -0.000000 15 H -0.000001 0.000035 0.002709 0.004557 0.000003 -0.000000 16 C -0.031618 -0.015599 0.515799 -0.038792 0.003127 0.000529 17 C -0.035044 -0.042522 -0.054285 0.004736 0.000744 0.004525 18 C 0.533770 -0.026231 -0.039807 0.000171 0.004007 -0.039194 19 C 4.850260 0.530124 -0.037618 0.004298 -0.037959 0.364893 20 C 0.530124 4.857660 0.530793 -0.034919 0.364586 -0.039187 21 C -0.037618 0.530793 4.974259 0.357892 -0.034905 0.004743 22 H 0.004298 -0.034919 0.357892 0.527549 -0.004517 -0.000146 23 H -0.037959 0.364586 -0.034905 -0.004517 0.528635 -0.004724 24 H 0.364893 -0.039187 0.004743 -0.000146 -0.004724 0.529633 25 H -0.038200 0.004084 0.000638 0.000013 -0.000141 -0.004733 26 H 0.004298 0.000186 0.004559 -0.000117 0.000014 -0.000144 27 H 0.000001 -0.000107 0.004515 -0.000060 0.000002 -0.000000 25 26 27 1 C -0.000180 -0.008559 0.361487 2 C 0.000002 0.000295 -0.047324 3 C -0.000000 -0.000004 -0.002279 4 C -0.000000 -0.000000 0.002709 5 C -0.000000 -0.000000 0.000035 6 C -0.000000 -0.000000 -0.000001 7 C -0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000149 9 H 0.000000 0.000000 0.000003 10 H 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000003 13 H 0.000000 0.000002 0.004557 14 Br 0.000001 0.000039 -0.014739 15 H 0.000000 0.000003 0.002648 16 C 0.003263 -0.044810 -0.022693 17 C -0.034975 0.363826 -0.006180 18 C 0.364955 -0.035764 0.000296 19 C -0.038200 0.004298 0.000001 20 C 0.004084 0.000186 -0.000107 21 C 0.000638 0.004559 0.004515 22 H 0.000013 -0.000117 -0.000060 23 H -0.000141 0.000014 0.000002 24 H -0.004733 -0.000144 -0.000000 25 H 0.528815 -0.004561 -0.000013 26 H -0.004561 0.523551 0.006220 27 H -0.000013 0.006220 0.448719 Mulliken charges: 1 1 C -0.201684 2 C -0.201684 3 C 0.202034 4 C -0.158360 5 C -0.136360 6 C -0.107625 7 C -0.137152 8 C -0.158011 9 H 0.190967 10 H 0.181030 11 H 0.183802 12 H 0.181337 13 H 0.187833 14 Br 0.020274 15 H 0.262052 16 C 0.202034 17 C -0.158011 18 C -0.137152 19 C -0.107625 20 C -0.136360 21 C -0.158360 22 H 0.187833 23 H 0.181337 24 H 0.183802 25 H 0.181030 26 H 0.190967 27 H 0.262052 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060367 2 C 0.060367 3 C 0.202034 4 C 0.029473 5 C 0.044977 6 C 0.076177 7 C 0.043878 8 C 0.032957 14 Br 0.020274 16 C 0.202034 17 C 0.032957 18 C 0.043878 19 C 0.076177 20 C 0.044977 21 C 0.029473 Electronic spatial extent (au): = 4866.0719 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.0851 Tot= 3.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0545 YY= -58.3015 ZZ= -95.8851 XY= -16.4124 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6926 YY= 14.4455 ZZ= -23.1381 XY= -16.4124 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 84.4912 XYY= -0.0000 XXY= 0.0000 XXZ= -22.8713 XZZ= -0.0000 YZZ= -0.0000 YYZ= -28.2934 XYZ= 33.4685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1932.2374 YYYY= -2344.5321 ZZZZ= -838.9295 XXXY= 756.5661 XXXZ= 0.0000 YYYX= 740.8107 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -653.1204 XXZZ= -534.4287 YYZZ= -624.1786 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 329.6088 N-N= 1.193466111525D+03 E-N=-9.750921957752D+03 KE= 3.091138798445D+03 Symmetry A KE= 2.157267132258D+03 Symmetry B KE= 9.338716661866D+02 B after Tr= -0.000751 0.002085 0.000000 Rot= 1.000000 0.000011 -0.000034 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,2,D10,0 Br,1,B13,2,A12,3,D11,0 H,2,B14,1,A13,14,D12,0 C,1,B15,2,A14,3,D13,0 C,16,B16,1,A15,2,D14,0 C,17,B17,16,A16,1,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 H,21,B21,20,A20,19,D19,0 H,20,B22,19,A21,18,D20,0 H,19,B23,18,A22,17,D21,0 H,18,B24,17,A23,16,D22,0 H,17,B25,16,A24,1,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.45961561 B2=1.4434243 B3=1.41363846 B4=1.38693664 B5=1.4019638 B6=1.39799927 B7=1.4131929 B8=1.08600074 B9=1.08495091 B10=1.08579832 B11=1.08499662 B12=1.08457104 B13=2.25313241 B14=1.0845874 B15=1.4434243 B16=1.4131929 B17=1.38923783 B18=1.39799927 B19=1.4019638 B20=1.38693664 B21=1.08457104 B22=1.08499662 B23=1.08579832 B24=1.08495091 B25=1.08600074 B26=1.0845874 A1=125.58192597 A2=123.47233738 A3=119.84738175 A4=120.1661113 A5=120.54640201 A6=117.06353306 A7=119.51103333 A8=119.99386111 A9=119.81231813 A10=120.04225974 A11=120.93647976 A12=71.10056523 A13=116.37491504 A14=125.58192597 A15=117.06353306 A16=120.32240726 A17=119.68313984 A18=120.54640201 A19=120.1661113 A20=119.21525305 A21=120.04225974 A22=119.81231813 A23=119.99386111 A24=119.51103333 A25=116.37491504 D1=11.29293915 D2=-177.40688442 D3=-0.07932867 D4=-0.1064564 D5=-166.61990727 D6=-2.21920817 D7=-179.57172111 D8=179.86803519 D9=179.93012603 D10=2.93813004 D11=-106.91432517 D12=92.30050997 D13=146.17134965 D14=-166.61990727 D15=177.33816664 D16=0.48082933 D17=-0.09514129 D18=-0.1064564 D19=179.58160794 D20=179.93012603 D21=179.86803519 D22=-179.57172111 D23=-2.21920817 D24=-14.6138152 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09- Sep-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent )\\1,1\C,0.0048584144,-0.0048695283,0.0003931785\C,-0.0012376392,-0.00 6766444,1.4599948226\C,1.1691342433,-0.0002742792,2.3047795463\C,2.476 5756579,0.2397115317,1.8237624511\C,3.554818988,0.1751637536,2.6937154 057\C,3.3505635072,-0.1255982064,4.0477185255\C,2.0622374097,-0.361157 871,4.5367271756\C,0.9758457996,-0.2944903219,3.6734251088\H,-0.028405 113,-0.4755271545,4.0450477399\H,1.9084033672,-0.5942928776,5.58510765 96\H,4.2009466029,-0.17504836,4.7210396019\H,4.5581183647,0.3576632365 ,2.3231725969\H,2.6515437715,0.4803548732,0.7807997089\Br,-0.631546340 6,2.0295801261,0.730194002\H,-0.9187122353,-0.3331068379,1.9375638031\ C,-0.96255749,-0.6635947811,-0.8443915456\C,-0.6364571275,-0.796192122 9,-2.2130371084\C,-1.4932092724,-1.4675095247,-3.0763391757\C,-2.68772 68403,-2.0045386389,-2.5873305258\C,-3.0265720767,-1.8727738373,-1.233 3274057\C,-2.175326798,-1.207825291,-0.3633744506\H,-2.4559441993,-1.1 089469203,0.6795882919\H,-3.9562805006,-2.2917701943,-0.8627845971\H,- 3.359909071,-2.5277668637,-3.2606516026\H,-1.2342547757,-1.5721967352, -4.1247196599\H,0.2932049195,-0.3754514563,-2.5846597393\H,0.945510790 5,0.2469851808,-0.477175802\\Version=ES64L-G16RevC.01\State=1-A\HF=-31 12.2179728\RMSD=5.687e-09\RMSF=9.781e-06\Dipole=0.360634,-1.1589579,0. \Quadrupole=4.2762986,-15.122852,10.8465534,6.6836078,11.6328498,3.619 8047\PG=C02 [C2(Br1),X(C14H12)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 33 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 56.6 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 07:42:29 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-13362/515392/Gau-17050.chk" ---------------------------------------------------------- C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent) ---------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0048584144,-0.0048695283,0.0003931785 C,0,-0.0012376392,-0.006766444,1.4599948226 C,0,1.1691342433,-0.0002742792,2.3047795463 C,0,2.4765756579,0.2397115317,1.8237624511 C,0,3.554818988,0.1751637536,2.6937154057 C,0,3.3505635072,-0.1255982064,4.0477185255 C,0,2.0622374097,-0.361157871,4.5367271756 C,0,0.9758457996,-0.2944903219,3.6734251088 H,0,-0.028405113,-0.4755271545,4.0450477399 H,0,1.9084033672,-0.5942928776,5.5851076596 H,0,4.2009466029,-0.17504836,4.7210396019 H,0,4.5581183647,0.3576632365,2.3231725969 H,0,2.6515437715,0.4803548732,0.7807997089 Br,0,-0.6315463406,2.0295801261,0.730194002 H,0,-0.9187122353,-0.3331068379,1.9375638031 C,0,-0.96255749,-0.6635947811,-0.8443915456 C,0,-0.6364571275,-0.7961921229,-2.2130371084 C,0,-1.4932092724,-1.4675095247,-3.0763391757 C,0,-2.6877268403,-2.0045386389,-2.5873305258 C,0,-3.0265720767,-1.8727738373,-1.2333274057 C,0,-2.175326798,-1.207825291,-0.3633744506 H,0,-2.4559441993,-1.1089469203,0.6795882919 H,0,-3.9562805006,-2.2917701943,-0.8627845971 H,0,-3.359909071,-2.5277668637,-3.2606516026 H,0,-1.2342547757,-1.5721967352,-4.1247196599 H,0,0.2932049195,-0.3754514563,-2.5846597393 H,0,0.9455107905,0.2469851808,-0.477175802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4596 calculate D2E/DX2 analytically ! ! R2 R(1,14) 2.2531 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4434 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0846 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4434 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2531 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0846 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4136 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4132 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3869 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0846 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.402 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.085 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.398 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.085 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.086 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4132 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4136 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3892 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.086 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.398 calculate D2E/DX2 analytically ! ! R24 R(18,25) 1.085 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.402 calculate D2E/DX2 analytically ! ! R26 R(19,24) 1.0858 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3869 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.085 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 125.5819 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 116.3749 calculate D2E/DX2 analytically ! ! A3 A(14,1,16) 114.3515 calculate D2E/DX2 analytically ! ! A4 A(14,1,27) 100.2485 calculate D2E/DX2 analytically ! ! A5 A(16,1,27) 115.4387 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 125.5819 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 116.3749 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 114.3515 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 115.4387 calculate D2E/DX2 analytically ! ! A10 A(14,2,15) 100.2485 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 123.4723 calculate D2E/DX2 analytically ! ! A12 A(2,3,8) 117.0635 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 119.4317 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 119.8474 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 120.9365 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 119.2153 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 120.1661 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 119.7916 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 120.0423 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 120.5464 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 119.6413 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 119.8123 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 119.6831 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 120.323 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 119.9939 calculate D2E/DX2 analytically ! ! A26 A(3,8,7) 120.3224 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 119.511 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 120.1651 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 117.0635 calculate D2E/DX2 analytically ! ! A30 A(1,16,21) 123.4723 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 119.4317 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 120.3224 calculate D2E/DX2 analytically ! ! A33 A(16,17,26) 119.511 calculate D2E/DX2 analytically ! ! A34 A(18,17,26) 120.1651 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 119.6831 calculate D2E/DX2 analytically ! ! A36 A(17,18,25) 119.9939 calculate D2E/DX2 analytically ! ! A37 A(19,18,25) 120.323 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.5464 calculate D2E/DX2 analytically ! ! A39 A(18,19,24) 119.8123 calculate D2E/DX2 analytically ! ! A40 A(20,19,24) 119.6413 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 120.1661 calculate D2E/DX2 analytically ! ! A42 A(19,20,23) 120.0423 calculate D2E/DX2 analytically ! ! A43 A(21,20,23) 119.7916 calculate D2E/DX2 analytically ! ! A44 A(16,21,20) 119.8474 calculate D2E/DX2 analytically ! ! A45 A(16,21,22) 120.9365 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 119.2153 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 146.1713 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) -14.6138 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -14.6138 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,15) -175.399 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -166.6199 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,21) 11.2929 calculate D2E/DX2 analytically ! ! D7 D(14,1,16,17) 109.8886 calculate D2E/DX2 analytically ! ! D8 D(14,1,16,21) -72.1985 calculate D2E/DX2 analytically ! ! D9 D(27,1,16,17) -5.677 calculate D2E/DX2 analytically ! ! D10 D(27,1,16,21) 172.2359 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 11.2929 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -166.6199 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,4) -72.1985 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,8) 109.8886 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 172.2359 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,8) -5.677 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -177.4069 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 2.9381 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) 0.4591 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,13) -179.1959 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) 177.3382 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) -2.2192 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) -0.6629 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) 179.7797 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0793 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,12) 179.8842 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,6) 179.5816 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,12) -0.4549 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.1065 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.9303 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,7) 179.9301 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,11) -0.0331 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -0.0951 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) 179.9576 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) 179.868 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) -0.0792 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,3) 0.4808 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) -179.9647 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,3) -179.5717 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) -0.0173 calculate D2E/DX2 analytically ! ! D41 D(1,16,17,18) 177.3382 calculate D2E/DX2 analytically ! ! D42 D(1,16,17,26) -2.2192 calculate D2E/DX2 analytically ! ! D43 D(21,16,17,18) -0.6629 calculate D2E/DX2 analytically ! ! D44 D(21,16,17,26) 179.7797 calculate D2E/DX2 analytically ! ! D45 D(1,16,21,20) -177.4069 calculate D2E/DX2 analytically ! ! D46 D(1,16,21,22) 2.9381 calculate D2E/DX2 analytically ! ! D47 D(17,16,21,20) 0.4591 calculate D2E/DX2 analytically ! ! D48 D(17,16,21,22) -179.1959 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,19) 0.4808 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,25) -179.5717 calculate D2E/DX2 analytically ! ! D51 D(26,17,18,19) -179.9647 calculate D2E/DX2 analytically ! ! D52 D(26,17,18,25) -0.0173 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) -0.0951 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,24) 179.868 calculate D2E/DX2 analytically ! ! D55 D(25,18,19,20) 179.9576 calculate D2E/DX2 analytically ! ! D56 D(25,18,19,24) -0.0792 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,21) -0.1065 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,23) 179.9301 calculate D2E/DX2 analytically ! ! D59 D(24,19,20,21) 179.9303 calculate D2E/DX2 analytically ! ! D60 D(24,19,20,23) -0.0331 calculate D2E/DX2 analytically ! ! D61 D(19,20,21,16) -0.0793 calculate D2E/DX2 analytically ! ! D62 D(19,20,21,22) 179.5816 calculate D2E/DX2 analytically ! ! D63 D(23,20,21,16) 179.8842 calculate D2E/DX2 analytically ! ! D64 D(23,20,21,22) -0.4549 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 0.004858 -0.004870 0.000393 2 6 0 -0.001238 -0.006766 1.459995 3 6 0 1.169134 -0.000274 2.304780 4 6 0 2.476576 0.239712 1.823762 5 6 0 3.554819 0.175164 2.693715 6 6 0 3.350564 -0.125598 4.047719 7 6 0 2.062237 -0.361158 4.536727 8 6 0 0.975846 -0.294490 3.673425 9 1 0 -0.028405 -0.475527 4.045048 10 1 0 1.908403 -0.594293 5.585108 11 1 0 4.200947 -0.175048 4.721040 12 1 0 4.558118 0.357663 2.323173 13 1 0 2.651544 0.480355 0.780800 14 35 0 -0.631546 2.029580 0.730194 15 1 0 -0.918712 -0.333107 1.937564 16 6 0 -0.962557 -0.663595 -0.844392 17 6 0 -0.636457 -0.796192 -2.213037 18 6 0 -1.493209 -1.467510 -3.076339 19 6 0 -2.687727 -2.004539 -2.587331 20 6 0 -3.026572 -1.872774 -1.233327 21 6 0 -2.175327 -1.207825 -0.363374 22 1 0 -2.455944 -1.108947 0.679588 23 1 0 -3.956281 -2.291770 -0.862785 24 1 0 -3.359909 -2.527767 -3.260652 25 1 0 -1.234255 -1.572197 -4.124720 26 1 0 0.293205 -0.375451 -2.584660 27 1 0 0.945511 0.246985 -0.477176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459616 0.000000 3 C 2.581813 1.443424 0.000000 4 C 3.081214 2.516473 1.413638 0.000000 5 C 4.459666 3.768382 2.423539 1.386937 0.000000 6 C 5.252538 4.236155 2.795027 2.417289 1.401964 7 C 4.993804 3.721533 2.430938 2.809430 2.431488 8 C 3.810231 2.436545 1.413193 2.441068 2.798483 9 H 4.072082 2.627351 2.165294 3.423537 3.884455 10 H 5.929582 4.583500 3.414664 3.894368 3.415098 11 H 6.318277 5.321756 3.880818 3.397013 2.156426 12 H 5.124345 4.654633 3.407884 2.143862 1.084997 13 H 2.801682 2.781338 2.179692 1.084571 2.137357 14 Br 2.253132 2.253132 3.137209 3.749659 4.981961 15 H 2.171026 1.084587 2.145863 3.445149 4.565368 16 C 1.443424 2.581813 3.860231 4.445520 5.799001 17 C 2.436545 3.810231 4.929940 5.201905 6.525837 18 C 3.721533 4.993804 6.180396 6.533360 7.840567 19 C 4.236155 5.252538 6.544096 7.152931 8.462265 20 C 3.768382 4.459666 5.799001 6.640258 7.932870 21 C 2.516473 3.081214 4.445520 5.340330 6.640258 22 H 2.781338 2.801682 4.124512 5.240016 6.467992 23 H 4.654633 5.124345 6.446262 7.416709 8.668972 24 H 5.321756 6.318277 7.607528 8.220387 9.517026 25 H 4.583500 5.929582 7.041710 7.241389 8.513492 26 H 2.627351 4.072082 4.981428 4.957794 6.229169 27 H 1.084587 2.171026 2.801860 2.763789 4.107091 6 7 8 9 10 6 C 0.000000 7 C 1.397999 0.000000 8 C 2.409959 1.389238 0.000000 9 H 3.397041 2.150724 1.086001 0.000000 10 H 2.159413 1.084951 2.148040 2.477321 0.000000 11 H 1.085798 2.154689 3.393087 4.293561 2.485585 12 H 2.160044 3.412616 3.883447 4.969432 4.308994 13 H 3.395374 3.893895 3.431564 4.330260 4.978805 14 Br 5.613195 5.240400 4.080150 4.198523 6.075051 15 H 4.766815 3.955060 2.569836 2.292252 4.622270 16 C 6.544096 6.180396 4.929940 4.981428 7.041710 17 C 7.452724 7.282275 6.123860 6.295727 8.205373 18 C 8.718662 8.474904 7.282275 7.337836 9.346344 19 C 9.165983 8.718662 7.452724 7.307415 9.481664 20 C 8.462265 7.840567 6.525837 6.229169 8.513492 21 C 7.152931 6.533360 5.201905 4.957794 7.241389 22 H 6.784306 5.987543 4.626400 4.197676 6.586085 23 H 9.066163 8.312915 6.992295 6.543223 8.879823 24 H 10.208483 9.741303 8.477483 8.287572 10.475729 25 H 9.481664 9.346344 8.205373 8.330778 10.252480 26 H 7.307415 7.337836 6.295727 6.638258 8.330778 27 H 5.137876 5.172634 4.185881 4.681991 6.195659 11 12 13 14 15 11 H 0.000000 12 H 2.482160 0.000000 13 H 4.284354 2.455401 0.000000 14 Br 6.643811 5.680273 3.630612 0.000000 15 H 5.829548 5.533672 3.840124 2.668800 0.000000 16 C 7.607528 6.446262 4.124512 3.137209 2.801860 17 C 8.477483 6.992295 4.626400 4.080150 4.185881 18 C 9.741303 8.312915 5.987543 5.240400 5.172634 19 C 10.208483 9.066163 6.784306 5.613195 5.137876 20 C 9.517026 8.668972 6.467992 4.981961 4.107091 21 C 8.220387 7.416709 5.240016 3.749659 2.763789 22 H 7.843449 7.351829 5.350005 3.630612 2.132490 23 H 10.109399 9.469150 7.351829 5.680273 4.572213 24 H 11.243185 10.109399 7.843449 6.643811 6.147960 25 H 10.475729 8.879823 6.586085 6.075051 6.195659 26 H 8.287572 6.543223 4.197676 4.198523 4.681991 27 H 6.147960 4.572213 2.132490 2.668800 3.105286 16 17 18 19 20 16 C 0.000000 17 C 1.413193 0.000000 18 C 2.430938 1.389238 0.000000 19 C 2.795027 2.409959 1.397999 0.000000 20 C 2.423539 2.798483 2.431488 1.401964 0.000000 21 C 1.413638 2.441068 2.809430 2.417289 1.386937 22 H 2.179692 3.431564 3.893895 3.395374 2.137357 23 H 3.407884 3.883447 3.412616 2.160044 1.084997 24 H 3.880818 3.393087 2.154689 1.085798 2.156426 25 H 3.414664 2.148040 1.084951 2.159413 3.415098 26 H 2.165294 1.086001 2.150724 3.397041 3.884455 27 H 2.145863 2.569836 3.955060 4.766815 4.565368 21 22 23 24 25 21 C 0.000000 22 H 1.084571 0.000000 23 H 2.143862 2.455401 0.000000 24 H 3.397013 4.284354 2.482160 0.000000 25 H 3.894368 4.978805 4.308994 2.485585 0.000000 26 H 3.423537 4.330260 4.969432 4.293561 2.477321 27 H 3.445149 3.840124 5.533672 5.829548 4.622270 26 27 26 H 0.000000 27 H 2.292252 0.000000 Stoichiometry C14H12Br(1+) Framework group C2[C2(Br),X(C14H12)] Deg. of freedom 38 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.729808 -0.104602 2 6 0 -0.000000 -0.729808 -0.104602 3 6 0 1.123132 -1.569688 -0.446142 4 6 0 2.440718 -1.082903 -0.605459 5 6 0 3.454885 -1.948428 -0.987458 6 6 0 3.176417 -3.303662 -1.213950 7 6 0 1.878433 -3.798353 -1.056086 8 6 0 0.857144 -2.939510 -0.669642 9 1 0 -0.153910 -3.315559 -0.544122 10 1 0 1.666865 -4.847669 -1.232986 11 1 0 3.976642 -3.973490 -1.513832 12 1 0 4.465470 -1.573462 -1.111299 13 1 0 2.674720 -0.038907 -0.427670 14 35 0 0.000000 -0.000000 2.027061 15 1 0 -0.970906 -1.211628 -0.143606 16 6 0 -1.123132 1.569688 -0.446142 17 6 0 -0.857144 2.939510 -0.669642 18 6 0 -1.878433 3.798353 -1.056086 19 6 0 -3.176417 3.303662 -1.213950 20 6 0 -3.454885 1.948428 -0.987458 21 6 0 -2.440718 1.082903 -0.605459 22 1 0 -2.674720 0.038907 -0.427670 23 1 0 -4.465470 1.573462 -1.111299 24 1 0 -3.976642 3.973490 -1.513832 25 1 0 -1.666865 4.847669 -1.232986 26 1 0 0.153910 3.315559 -0.544122 27 1 0 0.970906 1.211628 -0.143606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7990835 0.2508991 0.2229311 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted cartesian basis functions of B symmetry. There are 135 symmetry adapted basis functions of A symmetry. There are 129 symmetry adapted basis functions of B symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1193.4661115254 Hartrees. NAtoms= 27 NActive= 27 NUniq= 14 SFac= 3.72D+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= 4.70D-04 NBF= 135 129 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 135 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/515392/Gau-17050.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) 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= 15309243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1262 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1927 376. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -3112.21797278 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 0.19734813D+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. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 2.87D-14 2.22D-09 XBig12= 3.15D+02 1.09D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.87D-14 2.22D-09 XBig12= 5.49D+01 1.49D+00. 45 vectors produced by pass 2 Test12= 2.87D-14 2.22D-09 XBig12= 4.39D+00 4.24D-01. 45 vectors produced by pass 3 Test12= 2.87D-14 2.22D-09 XBig12= 1.16D-01 6.37D-02. 45 vectors produced by pass 4 Test12= 2.87D-14 2.22D-09 XBig12= 1.49D-03 6.79D-03. 42 vectors produced by pass 5 Test12= 2.87D-14 2.22D-09 XBig12= 9.89D-06 4.56D-04. 18 vectors produced by pass 6 Test12= 2.87D-14 2.22D-09 XBig12= 3.04D-08 2.07D-05. 6 vectors produced by pass 7 Test12= 2.87D-14 2.22D-09 XBig12= 7.10D-11 1.03D-06. 3 vectors produced by pass 8 Test12= 2.87D-14 2.22D-09 XBig12= 2.17D-13 5.06D-08. 2 vectors produced by pass 9 Test12= 2.87D-14 2.22D-09 XBig12= 1.07D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 296 with 45 vectors. Isotropic polarizability for W= 0.000000 253.42 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) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95457 -61.91636 -56.43681 -56.43368 -56.43262 Alpha occ. eigenvalues -- -10.31191 -10.31155 -10.24324 -10.24324 -10.23028 Alpha occ. eigenvalues -- -10.23028 -10.23020 -10.23020 -10.22641 -10.22641 Alpha occ. eigenvalues -- -10.21842 -10.21842 -10.21730 -10.21730 -8.62706 Alpha occ. eigenvalues -- -6.58039 -6.56985 -6.56644 -2.69616 -2.69400 Alpha occ. eigenvalues -- -2.69128 -2.68290 -2.68271 -0.92158 -0.89197 Alpha occ. eigenvalues -- -0.86821 -0.80372 -0.78766 -0.77890 -0.77824 Alpha occ. eigenvalues -- -0.73805 -0.69054 -0.64337 -0.64052 -0.62439 Alpha occ. eigenvalues -- -0.59842 -0.55958 -0.55099 -0.50981 -0.50707 Alpha occ. eigenvalues -- -0.49373 -0.47182 -0.46294 -0.46019 -0.45105 Alpha occ. eigenvalues -- -0.44893 -0.44302 -0.43244 -0.40829 -0.38587 Alpha occ. eigenvalues -- -0.38296 -0.37889 -0.37427 -0.36795 -0.35065 Alpha occ. eigenvalues -- -0.32473 -0.28517 -0.28257 -0.28217 -0.28066 Alpha virt. eigenvalues -- -0.14107 -0.11141 -0.02936 -0.02847 -0.01361 Alpha virt. eigenvalues -- 0.00625 0.06802 0.07491 0.08209 0.10519 Alpha virt. eigenvalues -- 0.13256 0.13323 0.13423 0.14642 0.14796 Alpha virt. eigenvalues -- 0.15145 0.17363 0.17499 0.18250 0.20383 Alpha virt. eigenvalues -- 0.20498 0.23557 0.24527 0.25356 0.27901 Alpha virt. eigenvalues -- 0.28182 0.29145 0.30260 0.30425 0.33642 Alpha virt. eigenvalues -- 0.35286 0.37738 0.39883 0.40044 0.40464 Alpha virt. eigenvalues -- 0.42782 0.43853 0.43973 0.44131 0.45469 Alpha virt. eigenvalues -- 0.46658 0.48914 0.50316 0.50590 0.51150 Alpha virt. eigenvalues -- 0.51526 0.52957 0.53390 0.54281 0.55055 Alpha virt. eigenvalues -- 0.55970 0.56502 0.57104 0.57217 0.57237 Alpha virt. eigenvalues -- 0.57881 0.58954 0.59031 0.59314 0.59331 Alpha virt. eigenvalues -- 0.59770 0.59868 0.63392 0.63715 0.65528 Alpha virt. eigenvalues -- 0.66715 0.70222 0.74109 0.75750 0.76326 Alpha virt. eigenvalues -- 0.77864 0.78437 0.79553 0.81176 0.81717 Alpha virt. eigenvalues -- 0.82144 0.82154 0.82611 0.83673 0.84218 Alpha virt. eigenvalues -- 0.87299 0.88830 0.89290 0.91433 0.91553 Alpha virt. eigenvalues -- 0.92306 0.93267 0.94878 0.96212 1.00703 Alpha virt. eigenvalues -- 1.00992 1.01451 1.05958 1.06871 1.07696 Alpha virt. eigenvalues -- 1.09243 1.12017 1.13904 1.14160 1.16701 Alpha virt. eigenvalues -- 1.17731 1.19346 1.22256 1.24315 1.25561 Alpha virt. eigenvalues -- 1.27856 1.33345 1.33588 1.40154 1.40359 Alpha virt. eigenvalues -- 1.41126 1.41128 1.43140 1.43452 1.44458 Alpha virt. eigenvalues -- 1.44533 1.46268 1.46279 1.47471 1.47642 Alpha virt. eigenvalues -- 1.49162 1.57904 1.59028 1.64619 1.71128 Alpha virt. eigenvalues -- 1.76144 1.76380 1.78125 1.79064 1.82703 Alpha virt. eigenvalues -- 1.83372 1.86750 1.86940 1.89495 1.90342 Alpha virt. eigenvalues -- 1.91087 1.94168 1.94379 1.94679 1.97371 Alpha virt. eigenvalues -- 2.01951 2.02476 2.06988 2.07938 2.08027 Alpha virt. eigenvalues -- 2.11643 2.12171 2.12321 2.13715 2.14098 Alpha virt. eigenvalues -- 2.16558 2.19103 2.21165 2.25921 2.27114 Alpha virt. eigenvalues -- 2.27913 2.28083 2.28174 2.35598 2.37743 Alpha virt. eigenvalues -- 2.44365 2.44773 2.49908 2.56312 2.56584 Alpha virt. eigenvalues -- 2.57324 2.61353 2.62462 2.64053 2.68145 Alpha virt. eigenvalues -- 2.69903 2.71510 2.71923 2.72029 2.72652 Alpha virt. eigenvalues -- 2.76724 2.84628 2.90521 2.90588 3.08945 Alpha virt. eigenvalues -- 3.11916 3.37326 3.38848 4.05446 4.05453 Alpha virt. eigenvalues -- 4.08696 4.08741 4.09166 4.09177 4.22940 Alpha virt. eigenvalues -- 4.24823 4.29498 4.29752 4.38740 4.42806 Alpha virt. eigenvalues -- 4.66787 4.69549 8.59734 73.39720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351483 0.210555 -0.016928 -0.007295 0.000104 0.000008 2 C 0.210555 5.351483 0.367857 -0.063614 0.007455 0.000372 3 C -0.016928 0.367857 4.633695 0.515800 -0.015599 -0.031618 4 C -0.007295 -0.063614 0.515800 4.974259 0.530793 -0.037618 5 C 0.000104 0.007455 -0.015599 0.530793 4.857660 0.530124 6 C 0.000008 0.000372 -0.031618 -0.037618 0.530124 4.850262 7 C -0.000266 0.006675 -0.018832 -0.039807 -0.026231 0.533770 8 C 0.006340 -0.040822 0.501315 -0.054285 -0.042522 -0.035044 9 H 0.000295 -0.008559 -0.044810 0.004559 0.000186 0.004298 10 H 0.000002 -0.000180 0.003263 0.000638 0.004084 -0.038200 11 H -0.000000 0.000004 0.000529 0.004743 -0.039187 0.364893 12 H 0.000006 -0.000211 0.003127 -0.034905 0.364586 -0.037959 13 H 0.003983 -0.013082 -0.038792 0.357892 -0.034919 0.004298 14 Br 0.083339 0.083339 -0.037701 -0.000623 -0.000094 0.000042 15 H -0.047324 0.361487 -0.022693 0.004515 -0.000107 0.000001 16 C 0.367857 -0.016928 0.000827 0.000612 -0.000007 0.000000 17 C -0.040822 0.006340 -0.000143 -0.000002 0.000000 -0.000000 18 C 0.006675 -0.000266 0.000001 -0.000000 0.000000 -0.000000 19 C 0.000372 0.000008 0.000000 0.000000 0.000000 0.000000 20 C 0.007455 0.000104 -0.000007 0.000000 0.000000 0.000000 21 C -0.063614 -0.007295 0.000612 -0.000013 0.000000 0.000000 22 H -0.013082 0.003983 0.000343 0.000004 -0.000000 0.000000 23 H -0.000211 0.000006 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000004 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000180 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 H -0.008559 0.000295 -0.000004 -0.000000 -0.000000 -0.000000 27 H 0.361487 -0.047324 -0.002279 0.002709 0.000035 -0.000001 7 8 9 10 11 12 1 C -0.000266 0.006340 0.000295 0.000002 -0.000000 0.000006 2 C 0.006675 -0.040822 -0.008559 -0.000180 0.000004 -0.000211 3 C -0.018832 0.501315 -0.044810 0.003263 0.000529 0.003127 4 C -0.039807 -0.054285 0.004559 0.000638 0.004743 -0.034905 5 C -0.026231 -0.042522 0.000186 0.004084 -0.039187 0.364586 6 C 0.533770 -0.035044 0.004298 -0.038200 0.364893 -0.037959 7 C 4.869802 0.517542 -0.035764 0.364955 -0.039194 0.004007 8 C 0.517542 4.976168 0.363826 -0.034975 0.004525 0.000744 9 H -0.035764 0.363826 0.523551 -0.004561 -0.000144 0.000014 10 H 0.364955 -0.034975 -0.004561 0.528815 -0.004733 -0.000141 11 H -0.039194 0.004525 -0.000144 -0.004733 0.529632 -0.004724 12 H 0.004007 0.000744 0.000014 -0.000141 -0.004724 0.528635 13 H 0.000171 0.004736 -0.000117 0.000013 -0.000146 -0.004517 14 Br 0.000028 -0.003345 0.000039 0.000001 -0.000000 -0.000001 15 H 0.000296 -0.006180 0.006220 -0.000013 -0.000000 0.000002 16 C 0.000001 -0.000143 -0.000004 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000016 0.000002 0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000149 0.000003 0.000000 -0.000000 0.000003 13 14 15 16 17 18 1 C 0.003983 0.083339 -0.047324 0.367857 -0.040822 0.006675 2 C -0.013082 0.083339 0.361487 -0.016928 0.006340 -0.000266 3 C -0.038792 -0.037701 -0.022693 0.000827 -0.000143 0.000001 4 C 0.357892 -0.000623 0.004515 0.000612 -0.000002 -0.000000 5 C -0.034919 -0.000094 -0.000107 -0.000007 0.000000 0.000000 6 C 0.004298 0.000042 0.000001 0.000000 -0.000000 -0.000000 7 C 0.000171 0.000028 0.000296 0.000001 0.000000 -0.000000 8 C 0.004736 -0.003345 -0.006180 -0.000143 0.000000 0.000000 9 H -0.000117 0.000039 0.006220 -0.000004 0.000000 0.000000 10 H 0.000013 0.000001 -0.000013 -0.000000 0.000000 -0.000000 11 H -0.000146 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004517 -0.000001 0.000002 0.000000 -0.000000 0.000000 13 H 0.527549 0.000269 -0.000060 0.000343 -0.000016 -0.000000 14 Br 0.000269 34.925299 -0.014739 -0.037701 -0.003345 0.000028 15 H -0.000060 -0.014739 0.448719 -0.002279 0.000149 0.000000 16 C 0.000343 -0.037701 -0.002279 4.633695 0.501315 -0.018832 17 C -0.000016 -0.003345 0.000149 0.501315 4.976168 0.517542 18 C -0.000000 0.000028 0.000000 -0.018832 0.517542 4.869802 19 C 0.000000 0.000042 -0.000001 -0.031618 -0.035044 0.533770 20 C -0.000000 -0.000094 0.000035 -0.015599 -0.042522 -0.026231 21 C 0.000004 -0.000623 0.002709 0.515800 -0.054285 -0.039807 22 H 0.000001 0.000269 0.004557 -0.038792 0.004736 0.000171 23 H 0.000000 -0.000001 0.000003 0.003127 0.000744 0.004007 24 H -0.000000 -0.000000 -0.000000 0.000529 0.004525 -0.039194 25 H 0.000000 0.000001 0.000000 0.003263 -0.034975 0.364955 26 H 0.000002 0.000039 0.000003 -0.044810 0.363826 -0.035764 27 H 0.004557 -0.014739 0.002648 -0.022693 -0.006180 0.000296 19 20 21 22 23 24 1 C 0.000372 0.007455 -0.063614 -0.013082 -0.000211 0.000004 2 C 0.000008 0.000104 -0.007295 0.003983 0.000006 -0.000000 3 C 0.000000 -0.000007 0.000612 0.000343 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000013 0.000004 -0.000000 0.000000 5 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 0.000000 -0.000002 -0.000016 -0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 0.000002 0.000000 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000004 0.000001 0.000000 -0.000000 14 Br 0.000042 -0.000094 -0.000623 0.000269 -0.000001 -0.000000 15 H -0.000001 0.000035 0.002709 0.004557 0.000003 -0.000000 16 C -0.031618 -0.015599 0.515800 -0.038792 0.003127 0.000529 17 C -0.035044 -0.042522 -0.054285 0.004736 0.000744 0.004525 18 C 0.533770 -0.026231 -0.039807 0.000171 0.004007 -0.039194 19 C 4.850262 0.530124 -0.037618 0.004298 -0.037959 0.364893 20 C 0.530124 4.857660 0.530793 -0.034919 0.364586 -0.039187 21 C -0.037618 0.530793 4.974259 0.357892 -0.034905 0.004743 22 H 0.004298 -0.034919 0.357892 0.527549 -0.004517 -0.000146 23 H -0.037959 0.364586 -0.034905 -0.004517 0.528635 -0.004724 24 H 0.364893 -0.039187 0.004743 -0.000146 -0.004724 0.529632 25 H -0.038200 0.004084 0.000638 0.000013 -0.000141 -0.004733 26 H 0.004298 0.000186 0.004559 -0.000117 0.000014 -0.000144 27 H 0.000001 -0.000107 0.004515 -0.000060 0.000002 -0.000000 25 26 27 1 C -0.000180 -0.008559 0.361487 2 C 0.000002 0.000295 -0.047324 3 C -0.000000 -0.000004 -0.002279 4 C -0.000000 -0.000000 0.002709 5 C -0.000000 -0.000000 0.000035 6 C -0.000000 -0.000000 -0.000001 7 C -0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000149 9 H 0.000000 0.000000 0.000003 10 H 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000003 13 H 0.000000 0.000002 0.004557 14 Br 0.000001 0.000039 -0.014739 15 H 0.000000 0.000003 0.002648 16 C 0.003263 -0.044810 -0.022693 17 C -0.034975 0.363826 -0.006180 18 C 0.364955 -0.035764 0.000296 19 C -0.038200 0.004298 0.000001 20 C 0.004084 0.000186 -0.000107 21 C 0.000638 0.004559 0.004515 22 H 0.000013 -0.000117 -0.000060 23 H -0.000141 0.000014 0.000002 24 H -0.004733 -0.000144 -0.000000 25 H 0.528815 -0.004561 -0.000013 26 H -0.004561 0.523551 0.006220 27 H -0.000013 0.006220 0.448719 Mulliken charges: 1 1 C -0.201684 2 C -0.201684 3 C 0.202035 4 C -0.158360 5 C -0.136359 6 C -0.107627 7 C -0.137151 8 C -0.158011 9 H 0.190967 10 H 0.181030 11 H 0.183802 12 H 0.181337 13 H 0.187832 14 Br 0.020273 15 H 0.262051 16 C 0.202035 17 C -0.158011 18 C -0.137151 19 C -0.107627 20 C -0.136359 21 C -0.158360 22 H 0.187832 23 H 0.181337 24 H 0.183802 25 H 0.181030 26 H 0.190967 27 H 0.262051 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060368 2 C 0.060368 3 C 0.202035 4 C 0.029473 5 C 0.044977 6 C 0.076176 7 C 0.043879 8 C 0.032956 14 Br 0.020273 16 C 0.202035 17 C 0.032956 18 C 0.043879 19 C 0.076176 20 C 0.044977 21 C 0.029473 APT charges: 1 1 C 1.292098 2 C 1.292098 3 C -0.697265 4 C 0.167769 5 C -0.242613 6 C 0.183951 7 C -0.202842 8 C 0.223084 9 H 0.062906 10 H 0.044540 11 H 0.044014 12 H 0.046735 13 H 0.065033 14 Br -1.080447 15 H 0.052813 16 C -0.697265 17 C 0.223084 18 C -0.202841 19 C 0.183951 20 C -0.242613 21 C 0.167769 22 H 0.065033 23 H 0.046735 24 H 0.044014 25 H 0.044540 26 H 0.062906 27 H 0.052813 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.344911 2 C 1.344911 3 C -0.697265 4 C 0.232802 5 C -0.195878 6 C 0.227964 7 C -0.158301 8 C 0.285990 14 Br -1.080447 16 C -0.697265 17 C 0.285990 18 C -0.158301 19 C 0.227964 20 C -0.195878 21 C 0.232803 Electronic spatial extent (au): = 4866.0719 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.0851 Tot= 3.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0545 YY= -58.3016 ZZ= -95.8851 XY= -16.4123 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6926 YY= 14.4455 ZZ= -23.1381 XY= -16.4123 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 84.4912 XYY= 0.0000 XXY= 0.0000 XXZ= -22.8713 XZZ= 0.0000 YZZ= -0.0000 YYZ= -28.2933 XYZ= 33.4684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1932.2378 YYYY= -2344.5323 ZZZZ= -838.9296 XXXY= 756.5665 XXXZ= 0.0000 YYYX= 740.8111 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -653.1208 XXZZ= -534.4288 YYZZ= -624.1786 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 329.6088 N-N= 1.193466111525D+03 E-N=-9.750921959280D+03 KE= 3.091138800693D+03 Symmetry A KE= 2.157267133431D+03 Symmetry B KE= 9.338716672621D+02 Exact polarizability: 285.942 -85.680 307.188 -0.000 0.000 167.138 Approx polarizability: 333.963 -67.925 346.030 0.000 -0.000 235.678 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -124.4108 -9.3177 -6.5539 -0.0119 -0.0118 -0.0036 Low frequencies --- 9.0609 37.4665 43.4633 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 618.0977652 910.1379280 111.5513164 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 B A A Frequencies -- -124.3689 37.4662 43.4561 Red. masses -- 9.0412 3.6396 6.2257 Frc consts -- 0.0824 0.0030 0.0069 IR Inten -- 741.9316 0.0020 0.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.36 -0.00 0.00 -0.01 -0.00 -0.00 0.13 2 6 0.03 -0.12 -0.36 0.00 -0.00 -0.01 0.00 0.00 0.13 3 6 -0.00 -0.05 -0.21 0.00 -0.00 -0.02 -0.01 0.02 0.06 4 6 0.02 -0.02 -0.15 -0.03 0.02 -0.17 -0.03 0.03 -0.05 5 6 0.04 -0.03 -0.03 -0.03 0.01 -0.15 -0.06 0.06 -0.20 6 6 0.06 -0.05 0.03 -0.00 -0.03 0.03 -0.08 0.07 -0.25 7 6 0.06 -0.08 -0.02 0.03 -0.05 0.19 -0.05 0.05 -0.13 8 6 0.03 -0.09 -0.14 0.03 -0.04 0.15 -0.02 0.02 0.02 9 1 0.03 -0.09 -0.17 0.05 -0.05 0.27 -0.01 0.01 0.10 10 1 0.11 -0.10 0.02 0.05 -0.08 0.33 -0.06 0.06 -0.16 11 1 0.09 -0.05 0.11 -0.00 -0.04 0.05 -0.10 0.10 -0.37 12 1 0.05 -0.03 0.00 -0.05 0.03 -0.28 -0.08 0.08 -0.28 13 1 -0.03 -0.01 -0.21 -0.05 0.05 -0.32 -0.02 0.03 -0.02 14 35 -0.08 0.14 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.14 15 1 0.01 -0.10 -0.28 0.01 -0.01 0.02 0.00 -0.00 0.16 16 6 -0.00 -0.05 0.21 -0.00 0.00 -0.02 0.01 -0.02 0.06 17 6 0.03 -0.09 0.14 -0.03 0.04 0.15 0.02 -0.02 0.02 18 6 0.06 -0.08 0.02 -0.03 0.05 0.19 0.05 -0.05 -0.13 19 6 0.06 -0.05 -0.03 0.00 0.03 0.03 0.08 -0.07 -0.25 20 6 0.04 -0.03 0.03 0.03 -0.01 -0.15 0.06 -0.06 -0.20 21 6 0.02 -0.02 0.15 0.03 -0.02 -0.17 0.03 -0.03 -0.05 22 1 -0.03 -0.01 0.21 0.05 -0.05 -0.32 0.02 -0.03 -0.02 23 1 0.05 -0.03 -0.00 0.05 -0.03 -0.28 0.08 -0.08 -0.28 24 1 0.09 -0.05 -0.11 0.00 0.04 0.05 0.10 -0.10 -0.37 25 1 0.11 -0.10 -0.02 -0.05 0.08 0.33 0.06 -0.06 -0.16 26 1 0.03 -0.09 0.17 -0.05 0.05 0.27 0.01 -0.01 0.10 27 1 0.01 -0.10 0.28 -0.01 0.01 0.02 -0.00 0.00 0.16 4 5 6 B B B Frequencies -- 46.9590 93.6409 99.3909 Red. masses -- 4.4341 5.8821 4.9846 Frc consts -- 0.0058 0.0304 0.0290 IR Inten -- 1.8271 7.0093 6.8860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.11 0.12 -0.15 -0.13 -0.00 2 6 0.00 -0.01 0.01 -0.01 0.11 -0.12 -0.15 -0.13 0.00 3 6 -0.01 -0.03 0.02 -0.04 0.10 -0.14 -0.11 -0.07 -0.02 4 6 0.03 -0.07 0.16 -0.01 0.04 -0.08 -0.15 0.04 0.04 5 6 0.01 -0.09 0.15 -0.01 -0.03 0.10 -0.05 0.14 0.08 6 6 -0.05 -0.05 -0.02 -0.05 -0.05 0.20 0.07 0.12 0.06 7 6 -0.08 -0.00 -0.16 -0.09 0.02 0.09 0.10 0.00 -0.01 8 6 -0.06 0.01 -0.13 -0.09 0.10 -0.09 0.01 -0.09 -0.04 9 1 -0.09 0.04 -0.23 -0.11 0.15 -0.15 0.04 -0.18 -0.08 10 1 -0.12 0.03 -0.29 -0.11 0.02 0.15 0.21 -0.01 -0.02 11 1 -0.06 -0.06 -0.04 -0.04 -0.11 0.36 0.14 0.18 0.09 12 1 0.04 -0.13 0.27 0.02 -0.09 0.17 -0.08 0.23 0.13 13 1 0.06 -0.11 0.30 0.01 0.05 -0.15 -0.24 0.05 0.07 14 35 0.05 0.08 0.00 0.09 -0.09 -0.00 0.09 -0.00 0.00 15 1 0.00 -0.01 0.04 -0.02 0.13 -0.13 -0.14 -0.16 0.10 16 6 -0.01 -0.03 -0.02 -0.04 0.10 0.14 -0.11 -0.07 0.02 17 6 -0.06 0.01 0.13 -0.09 0.10 0.09 0.01 -0.09 0.04 18 6 -0.08 -0.00 0.16 -0.09 0.02 -0.09 0.10 0.00 0.01 19 6 -0.05 -0.05 0.02 -0.05 -0.05 -0.20 0.07 0.12 -0.06 20 6 0.01 -0.09 -0.15 -0.01 -0.03 -0.10 -0.05 0.14 -0.08 21 6 0.03 -0.07 -0.16 -0.01 0.04 0.08 -0.15 0.04 -0.04 22 1 0.06 -0.11 -0.30 0.01 0.05 0.15 -0.24 0.05 -0.07 23 1 0.04 -0.13 -0.27 0.02 -0.09 -0.17 -0.08 0.23 -0.13 24 1 -0.06 -0.06 0.04 -0.04 -0.11 -0.36 0.14 0.18 -0.09 25 1 -0.12 0.03 0.29 -0.11 0.02 -0.15 0.21 -0.01 0.02 26 1 -0.09 0.04 0.23 -0.11 0.15 0.15 0.04 -0.18 0.08 27 1 0.00 -0.01 -0.04 -0.02 0.13 0.13 -0.14 -0.16 -0.10 7 8 9 A A A Frequencies -- 183.1003 198.0827 277.2489 Red. masses -- 6.9501 5.5177 5.1358 Frc consts -- 0.1373 0.1276 0.2326 IR Inten -- 47.7506 1.0296 7.4966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.11 -0.11 0.01 -0.00 -0.04 -0.03 0.07 2 6 -0.01 0.01 -0.11 0.11 -0.01 -0.00 0.04 0.03 0.07 3 6 -0.04 0.04 -0.20 0.17 0.02 0.01 0.08 0.17 0.00 4 6 -0.03 0.04 -0.19 0.22 -0.08 -0.02 0.08 0.13 -0.05 5 6 0.01 0.00 0.02 0.15 -0.17 -0.05 0.00 0.02 0.00 6 6 0.04 -0.03 0.15 0.06 -0.15 -0.07 -0.12 0.02 0.08 7 6 0.00 -0.00 -0.02 0.03 -0.05 -0.03 -0.15 0.12 0.03 8 6 -0.04 0.03 -0.20 0.11 0.03 0.01 -0.06 0.22 0.00 9 1 -0.05 0.04 -0.28 0.09 0.08 0.04 -0.10 0.33 0.02 10 1 0.02 -0.01 0.02 -0.07 -0.04 -0.02 -0.24 0.14 0.04 11 1 0.08 -0.07 0.37 0.00 -0.20 -0.10 -0.16 -0.06 0.15 12 1 0.02 -0.02 0.09 0.17 -0.24 -0.07 0.04 -0.09 -0.02 13 1 -0.05 0.05 -0.26 0.30 -0.10 -0.02 0.14 0.13 -0.10 14 35 0.00 0.00 0.17 0.00 0.00 0.05 0.00 -0.00 -0.05 15 1 -0.01 0.00 -0.00 0.16 -0.11 0.02 0.08 -0.04 0.06 16 6 0.04 -0.04 -0.20 -0.17 -0.02 0.01 -0.08 -0.17 0.00 17 6 0.04 -0.03 -0.20 -0.11 -0.03 0.01 0.06 -0.22 0.00 18 6 -0.00 0.00 -0.02 -0.03 0.05 -0.03 0.15 -0.12 0.03 19 6 -0.04 0.03 0.15 -0.06 0.15 -0.07 0.12 -0.02 0.08 20 6 -0.01 -0.00 0.02 -0.15 0.17 -0.05 -0.00 -0.02 0.00 21 6 0.03 -0.04 -0.19 -0.22 0.08 -0.02 -0.08 -0.13 -0.05 22 1 0.05 -0.05 -0.26 -0.30 0.10 -0.02 -0.14 -0.13 -0.10 23 1 -0.02 0.02 0.09 -0.17 0.24 -0.07 -0.04 0.09 -0.02 24 1 -0.08 0.07 0.37 -0.00 0.20 -0.10 0.16 0.06 0.15 25 1 -0.02 0.01 0.02 0.07 0.04 -0.02 0.24 -0.14 0.04 26 1 0.05 -0.04 -0.28 -0.09 -0.08 0.04 0.10 -0.33 0.02 27 1 0.01 -0.00 -0.00 -0.16 0.11 0.02 -0.08 0.04 0.06 10 11 12 B A A Frequencies -- 307.4167 347.8791 404.8626 Red. masses -- 4.3559 4.8546 2.8696 Frc consts -- 0.2425 0.3461 0.2771 IR Inten -- 382.5594 156.5619 2.4657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.02 0.02 0.32 0.00 0.00 -0.03 2 6 0.00 0.00 -0.25 0.02 -0.02 0.32 -0.00 -0.00 -0.03 3 6 -0.00 0.01 0.01 -0.01 -0.05 0.07 -0.00 0.00 -0.01 4 6 0.03 0.01 0.16 -0.05 -0.03 -0.11 -0.03 0.03 -0.12 5 6 -0.02 0.03 0.04 0.00 -0.02 -0.03 0.03 -0.03 0.15 6 6 -0.08 0.06 -0.13 0.08 -0.06 0.11 -0.01 0.01 -0.02 7 6 -0.03 -0.00 0.08 0.04 -0.01 -0.10 -0.03 0.03 -0.13 8 6 -0.01 -0.02 0.14 0.01 -0.03 -0.09 0.03 -0.03 0.15 9 1 -0.00 -0.00 0.20 0.02 -0.06 -0.14 0.07 -0.07 0.35 10 1 -0.01 -0.01 0.10 0.03 0.00 -0.17 -0.05 0.06 -0.27 11 1 -0.12 0.11 -0.34 0.12 -0.08 0.28 -0.02 0.02 -0.06 12 1 -0.01 0.01 0.03 -0.02 0.02 -0.05 0.06 -0.06 0.29 13 1 0.02 -0.01 0.24 -0.07 -0.00 -0.23 -0.07 0.07 -0.32 14 35 0.04 -0.03 0.00 -0.00 0.00 -0.05 0.00 -0.00 0.00 15 1 -0.01 0.03 -0.31 0.02 -0.02 0.34 0.00 -0.01 0.02 16 6 -0.00 0.01 -0.01 0.01 0.05 0.07 0.00 -0.00 -0.01 17 6 -0.01 -0.02 -0.14 -0.01 0.03 -0.09 -0.03 0.03 0.15 18 6 -0.03 -0.00 -0.08 -0.04 0.01 -0.10 0.03 -0.03 -0.13 19 6 -0.08 0.06 0.13 -0.08 0.06 0.11 0.01 -0.01 -0.02 20 6 -0.02 0.03 -0.04 -0.00 0.02 -0.03 -0.03 0.03 0.15 21 6 0.03 0.01 -0.16 0.05 0.03 -0.11 0.03 -0.03 -0.12 22 1 0.02 -0.01 -0.24 0.07 0.00 -0.23 0.07 -0.07 -0.32 23 1 -0.01 0.01 -0.03 0.02 -0.02 -0.05 -0.06 0.06 0.29 24 1 -0.12 0.11 0.34 -0.12 0.08 0.28 0.02 -0.02 -0.06 25 1 -0.01 -0.01 -0.10 -0.03 -0.00 -0.17 0.05 -0.06 -0.27 26 1 -0.00 -0.00 -0.20 -0.02 0.06 -0.14 -0.07 0.07 0.35 27 1 -0.01 0.03 0.31 -0.02 0.02 0.34 -0.00 0.01 0.02 13 14 15 B B B Frequencies -- 405.0937 480.7847 491.9122 Red. masses -- 2.8605 4.0197 3.8510 Frc consts -- 0.2766 0.5475 0.5490 IR Inten -- 7.3288 112.1832 109.2438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.14 0.25 -0.01 0.12 -0.03 0.09 2 6 -0.01 -0.02 -0.01 0.14 0.25 0.01 0.12 -0.03 -0.09 3 6 0.01 0.01 -0.00 -0.08 -0.07 -0.02 0.07 -0.09 0.19 4 6 -0.02 0.04 -0.13 -0.11 -0.09 -0.01 -0.01 0.03 0.01 5 6 0.03 -0.03 0.15 -0.02 0.00 0.03 -0.03 0.08 -0.08 6 6 -0.01 0.01 -0.01 0.05 0.02 -0.03 -0.04 0.04 0.15 7 6 -0.03 0.03 -0.13 0.06 -0.03 -0.01 -0.07 0.01 -0.09 8 6 0.03 -0.02 0.15 -0.04 -0.11 0.00 -0.05 -0.04 0.01 9 1 0.07 -0.05 0.34 -0.01 -0.19 0.00 -0.09 0.03 -0.11 10 1 -0.07 0.06 -0.27 0.13 -0.04 -0.03 -0.04 0.04 -0.29 11 1 -0.02 0.01 -0.04 0.07 0.06 -0.07 -0.01 0.02 0.27 12 1 0.06 -0.07 0.28 -0.05 0.10 0.08 -0.06 0.08 -0.28 13 1 -0.05 0.08 -0.33 -0.19 -0.07 -0.03 -0.11 0.08 -0.16 14 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 15 1 -0.00 -0.03 0.02 0.04 0.46 -0.12 0.08 0.04 -0.22 16 6 0.01 0.01 0.00 -0.08 -0.07 0.02 0.07 -0.09 -0.19 17 6 0.03 -0.02 -0.15 -0.04 -0.11 -0.00 -0.05 -0.04 -0.01 18 6 -0.03 0.03 0.13 0.06 -0.03 0.01 -0.07 0.01 0.09 19 6 -0.01 0.01 0.01 0.05 0.02 0.03 -0.04 0.04 -0.15 20 6 0.03 -0.03 -0.15 -0.02 0.00 -0.03 -0.03 0.08 0.08 21 6 -0.02 0.04 0.13 -0.11 -0.09 0.01 -0.01 0.03 -0.01 22 1 -0.05 0.08 0.33 -0.19 -0.07 0.03 -0.11 0.08 0.16 23 1 0.06 -0.07 -0.28 -0.05 0.10 -0.08 -0.06 0.08 0.28 24 1 -0.02 0.01 0.04 0.07 0.06 0.07 -0.01 0.02 -0.27 25 1 -0.07 0.06 0.27 0.13 -0.04 0.03 -0.04 0.04 0.29 26 1 0.07 -0.05 -0.34 -0.01 -0.19 -0.00 -0.09 0.03 0.11 27 1 -0.00 -0.03 -0.02 0.04 0.46 0.12 0.08 0.04 0.22 16 17 18 A B A Frequencies -- 518.4831 562.2446 623.8862 Red. masses -- 3.5070 4.9645 6.4482 Frc consts -- 0.5555 0.9246 1.4788 IR Inten -- 79.6099 24.2290 0.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.15 0.20 -0.10 -0.10 0.03 -0.02 -0.00 2 6 -0.01 0.00 -0.15 0.20 -0.10 0.10 -0.03 0.02 -0.00 3 6 0.05 -0.05 0.21 0.08 -0.08 -0.15 -0.08 -0.06 0.00 4 6 0.01 0.00 0.02 0.03 0.07 -0.03 0.02 -0.22 -0.05 5 6 -0.02 0.03 -0.10 0.04 0.09 0.07 0.24 0.00 -0.05 6 6 0.02 -0.02 0.14 -0.14 0.13 -0.02 0.08 0.07 -0.00 7 6 -0.03 0.02 -0.11 -0.07 -0.04 0.07 -0.02 0.25 0.06 8 6 0.00 -0.01 0.03 -0.09 -0.06 -0.04 -0.21 0.01 0.05 9 1 -0.03 0.02 -0.10 -0.11 0.03 0.08 -0.17 -0.10 0.00 10 1 -0.06 0.06 -0.32 0.09 -0.10 0.19 0.07 0.24 0.03 11 1 0.04 -0.04 0.25 -0.14 0.14 -0.05 -0.11 -0.16 -0.02 12 1 -0.06 0.07 -0.31 0.10 -0.04 0.20 0.20 0.12 -0.01 13 1 -0.03 0.04 -0.16 -0.07 0.05 0.16 -0.08 -0.20 -0.02 14 35 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.26 0.19 -0.08 0.28 -0.05 0.06 -0.01 16 6 -0.05 0.05 0.21 0.08 -0.08 0.15 0.08 0.06 0.00 17 6 -0.00 0.01 0.03 -0.09 -0.06 0.04 0.21 -0.01 0.05 18 6 0.03 -0.02 -0.11 -0.07 -0.04 -0.07 0.02 -0.25 0.06 19 6 -0.02 0.02 0.14 -0.14 0.13 0.02 -0.08 -0.07 -0.00 20 6 0.02 -0.03 -0.10 0.04 0.09 -0.07 -0.24 -0.00 -0.05 21 6 -0.01 -0.00 0.02 0.03 0.07 0.03 -0.02 0.22 -0.05 22 1 0.03 -0.04 -0.16 -0.07 0.05 -0.16 0.08 0.20 -0.02 23 1 0.06 -0.07 -0.31 0.10 -0.04 -0.20 -0.20 -0.12 -0.01 24 1 -0.04 0.04 0.25 -0.14 0.14 0.05 0.11 0.16 -0.02 25 1 0.06 -0.06 -0.32 0.09 -0.10 -0.19 -0.07 -0.24 0.03 26 1 0.03 -0.02 -0.10 -0.11 0.03 -0.08 0.17 0.10 0.00 27 1 0.00 -0.00 -0.26 0.19 -0.08 -0.28 0.05 -0.06 -0.01 19 20 21 B A B Frequencies -- 628.2007 639.0122 683.8770 Red. masses -- 6.4258 5.4959 1.8395 Frc consts -- 1.4941 1.3222 0.5069 IR Inten -- 3.0777 3.5000 19.8842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.02 0.20 -0.04 -0.01 0.01 0.01 0.00 2 6 -0.05 -0.05 -0.02 -0.20 0.04 -0.01 0.01 0.01 -0.00 3 6 -0.06 -0.07 0.00 -0.12 0.14 0.06 -0.02 0.02 -0.09 4 6 0.04 -0.21 -0.05 -0.07 -0.04 -0.00 0.01 -0.01 0.05 5 6 0.25 0.01 -0.06 -0.09 -0.11 -0.00 -0.02 0.02 -0.09 6 6 0.07 0.07 0.01 0.13 -0.14 -0.06 0.01 -0.01 0.05 7 6 -0.03 0.25 0.05 0.08 0.10 0.01 -0.02 0.01 -0.10 8 6 -0.21 0.01 0.05 0.11 0.17 0.01 0.01 -0.02 0.06 9 1 -0.18 -0.09 0.01 0.15 0.05 -0.02 0.07 -0.07 0.35 10 1 0.07 0.24 0.02 -0.15 0.14 0.05 0.02 -0.03 0.09 11 1 -0.13 -0.16 0.01 0.13 -0.13 -0.07 0.08 -0.07 0.38 12 1 0.22 0.11 -0.03 -0.14 0.03 0.03 0.02 -0.02 0.11 13 1 -0.07 -0.19 -0.00 0.14 -0.07 -0.07 0.07 -0.08 0.37 14 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.04 -0.08 0.04 -0.26 0.18 -0.17 0.01 0.01 0.07 16 6 -0.06 -0.07 -0.00 0.12 -0.14 0.06 -0.02 0.02 0.09 17 6 -0.21 0.01 -0.05 -0.11 -0.17 0.01 0.01 -0.02 -0.06 18 6 -0.03 0.25 -0.05 -0.08 -0.10 0.01 -0.02 0.01 0.10 19 6 0.07 0.07 -0.01 -0.13 0.14 -0.06 0.01 -0.01 -0.05 20 6 0.25 0.01 0.06 0.09 0.11 -0.00 -0.02 0.02 0.09 21 6 0.04 -0.21 0.05 0.07 0.04 -0.00 0.01 -0.01 -0.05 22 1 -0.07 -0.19 0.00 -0.14 0.07 -0.07 0.07 -0.08 -0.37 23 1 0.22 0.11 0.03 0.14 -0.03 0.03 0.02 -0.02 -0.11 24 1 -0.13 -0.16 -0.01 -0.13 0.13 -0.07 0.08 -0.07 -0.38 25 1 0.07 0.24 -0.02 0.15 -0.14 0.05 0.02 -0.03 -0.09 26 1 -0.18 -0.09 -0.01 -0.15 -0.05 -0.02 0.07 -0.07 -0.35 27 1 -0.04 -0.08 -0.04 0.26 -0.18 -0.17 0.01 0.01 -0.07 22 23 24 A A B Frequencies -- 686.1129 778.6208 779.1348 Red. masses -- 1.7791 1.8295 1.7611 Frc consts -- 0.4935 0.6535 0.6299 IR Inten -- 78.9010 62.4475 15.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 0.02 2 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.02 3 6 -0.02 0.02 -0.09 0.03 -0.03 0.13 0.02 -0.02 0.12 4 6 0.01 -0.01 0.05 -0.02 0.02 -0.09 -0.03 0.01 -0.08 5 6 -0.02 0.02 -0.09 0.00 0.00 0.01 -0.02 -0.01 0.00 6 6 0.01 -0.01 0.04 -0.02 0.02 -0.07 -0.00 0.01 -0.08 7 6 -0.02 0.02 -0.09 0.00 -0.00 0.01 0.00 0.02 0.00 8 6 0.01 -0.01 0.06 -0.01 0.01 -0.06 -0.01 0.03 -0.06 9 1 0.07 -0.07 0.35 0.01 -0.02 0.08 0.03 -0.01 0.10 10 1 0.02 -0.02 0.11 0.08 -0.08 0.36 0.06 -0.05 0.38 11 1 0.08 -0.08 0.38 0.05 -0.06 0.28 0.07 -0.07 0.29 12 1 0.03 -0.03 0.13 0.08 -0.09 0.40 0.05 -0.07 0.40 13 1 0.07 -0.08 0.36 0.03 -0.04 0.18 0.02 -0.04 0.16 14 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.01 0.01 0.02 -0.00 0.01 -0.13 0.01 0.00 -0.13 16 6 0.02 -0.02 -0.09 -0.03 0.03 0.13 0.02 -0.02 -0.12 17 6 -0.01 0.01 0.06 0.01 -0.01 -0.06 -0.01 0.03 0.06 18 6 0.02 -0.02 -0.09 -0.00 0.00 0.01 0.00 0.02 -0.00 19 6 -0.01 0.01 0.04 0.02 -0.02 -0.07 -0.00 0.01 0.08 20 6 0.02 -0.02 -0.09 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 21 6 -0.01 0.01 0.05 0.02 -0.02 -0.09 -0.03 0.01 0.08 22 1 -0.07 0.08 0.36 -0.03 0.04 0.18 0.02 -0.04 -0.16 23 1 -0.03 0.03 0.13 -0.08 0.09 0.40 0.05 -0.07 -0.40 24 1 -0.08 0.08 0.38 -0.05 0.06 0.28 0.07 -0.07 -0.29 25 1 -0.02 0.02 0.11 -0.08 0.08 0.36 0.06 -0.05 -0.38 26 1 -0.07 0.07 0.35 -0.01 0.02 0.08 0.03 -0.01 -0.10 27 1 0.01 -0.01 0.02 0.00 -0.01 -0.13 0.01 0.00 0.13 25 26 27 B B A Frequencies -- 837.3630 846.2939 847.5988 Red. masses -- 2.5332 1.6528 1.2629 Frc consts -- 1.0465 0.6975 0.5346 IR Inten -- 114.7424 6.6918 1.8240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.03 -0.06 0.05 0.01 -0.00 -0.00 -0.00 2 6 -0.12 0.06 0.03 -0.06 0.05 -0.01 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.02 -0.01 0.00 0.03 -0.00 0.00 -0.00 4 6 0.09 0.03 0.04 0.03 0.04 -0.07 -0.01 0.01 -0.06 5 6 0.12 0.03 0.01 0.05 0.02 -0.04 -0.01 0.01 -0.04 6 6 -0.05 0.04 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.01 7 6 -0.02 -0.10 -0.05 -0.00 -0.07 0.03 0.01 -0.01 0.04 8 6 -0.03 -0.06 -0.06 0.00 -0.05 0.05 0.01 -0.01 0.06 9 1 0.02 -0.10 0.26 -0.08 0.03 -0.34 -0.07 0.07 -0.34 10 1 0.16 -0.19 0.24 -0.01 -0.01 -0.32 -0.07 0.07 -0.35 11 1 -0.03 0.02 0.10 -0.02 0.02 -0.01 -0.01 0.01 -0.06 12 1 0.13 -0.06 -0.17 0.14 -0.10 0.24 0.05 -0.05 0.25 13 1 -0.01 0.11 -0.29 0.10 -0.05 0.37 0.07 -0.08 0.39 14 35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.13 0.11 -0.21 -0.06 0.04 0.05 0.01 -0.01 0.03 16 6 -0.00 -0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.00 -0.00 17 6 -0.03 -0.06 0.06 0.00 -0.05 -0.05 -0.01 0.01 0.06 18 6 -0.02 -0.10 0.05 -0.00 -0.07 -0.03 -0.01 0.01 0.04 19 6 -0.05 0.04 0.00 -0.02 0.02 -0.01 -0.00 0.00 0.01 20 6 0.12 0.03 -0.01 0.05 0.02 0.04 0.01 -0.01 -0.04 21 6 0.09 0.03 -0.04 0.03 0.04 0.07 0.01 -0.01 -0.06 22 1 -0.01 0.11 0.29 0.10 -0.05 -0.37 -0.07 0.08 0.39 23 1 0.13 -0.06 0.17 0.14 -0.10 -0.24 -0.05 0.05 0.25 24 1 -0.03 0.02 -0.10 -0.02 0.02 0.01 0.01 -0.01 -0.06 25 1 0.16 -0.19 -0.24 -0.01 -0.01 0.32 0.07 -0.07 -0.35 26 1 0.02 -0.10 -0.26 -0.08 0.03 0.34 0.07 -0.07 -0.34 27 1 -0.13 0.11 0.21 -0.06 0.04 -0.05 -0.01 0.01 0.03 28 29 30 A A B Frequencies -- 865.6339 948.4444 952.1235 Red. masses -- 3.6947 1.3069 1.2162 Frc consts -- 1.6312 0.6927 0.6496 IR Inten -- 4.6252 3.3917 168.9454 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.01 0.06 -0.02 0.00 0.01 0.00 0.03 0.06 2 6 -0.23 -0.01 0.06 0.02 -0.00 0.01 0.00 0.03 -0.06 3 6 -0.05 0.02 0.01 0.01 -0.01 0.02 -0.01 0.01 0.02 4 6 0.11 0.07 -0.02 -0.02 0.00 -0.06 0.01 0.00 0.03 5 6 0.15 0.04 -0.02 -0.00 -0.01 0.03 0.01 0.00 0.01 6 6 -0.06 0.03 0.03 0.01 -0.01 0.06 -0.00 0.01 -0.04 7 6 -0.02 -0.11 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 8 6 0.00 -0.05 -0.01 -0.01 0.01 -0.06 -0.00 -0.02 0.03 9 1 -0.00 -0.03 0.01 0.07 -0.06 0.36 -0.05 0.02 -0.24 10 1 0.07 -0.12 -0.10 -0.01 0.01 -0.04 0.05 -0.05 0.17 11 1 -0.09 0.02 -0.03 -0.06 0.07 -0.32 0.05 -0.04 0.20 12 1 0.21 -0.13 -0.10 -0.06 0.06 -0.22 -0.00 0.01 -0.03 13 1 0.19 0.06 0.02 0.04 -0.09 0.37 -0.00 0.04 -0.20 14 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 15 1 -0.35 0.23 -0.24 0.02 0.01 -0.17 0.03 -0.07 0.55 16 6 0.05 -0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 17 6 -0.00 0.05 -0.01 0.01 -0.01 -0.06 -0.00 -0.02 -0.03 18 6 0.02 0.11 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 19 6 0.06 -0.03 0.03 -0.01 0.01 0.06 -0.00 0.01 0.04 20 6 -0.15 -0.04 -0.02 0.00 0.01 0.03 0.01 0.00 -0.01 21 6 -0.11 -0.07 -0.02 0.02 -0.00 -0.06 0.01 0.00 -0.03 22 1 -0.19 -0.06 0.02 -0.04 0.09 0.37 -0.00 0.04 0.20 23 1 -0.21 0.13 -0.10 0.06 -0.06 -0.22 -0.00 0.01 0.03 24 1 0.09 -0.02 -0.03 0.06 -0.07 -0.32 0.05 -0.04 -0.20 25 1 -0.07 0.12 -0.10 0.01 -0.01 -0.04 0.05 -0.05 -0.17 26 1 0.00 0.03 0.01 -0.07 0.06 0.36 -0.05 0.02 0.24 27 1 0.35 -0.23 -0.24 -0.02 -0.01 -0.17 0.03 -0.07 -0.55 31 32 33 B A B Frequencies -- 954.2765 988.8403 994.4682 Red. masses -- 1.3666 1.3553 1.3717 Frc consts -- 0.7332 0.7808 0.7993 IR Inten -- 65.8793 1.6888 36.0292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.04 -0.01 -0.00 0.01 0.00 0.01 0.03 2 6 -0.00 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 -0.03 3 6 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.00 0.00 0.02 4 6 -0.01 0.02 -0.06 0.00 -0.02 0.04 0.01 -0.00 0.04 5 6 0.02 -0.01 0.04 -0.02 0.01 -0.07 -0.01 0.01 -0.06 6 6 0.01 -0.01 0.05 -0.00 0.00 0.01 0.01 -0.01 0.01 7 6 -0.00 -0.01 -0.02 0.01 -0.01 0.06 0.01 -0.02 0.06 8 6 -0.01 0.00 -0.05 -0.01 0.02 -0.06 -0.02 0.01 -0.07 9 1 0.05 -0.07 0.27 0.07 -0.05 0.33 0.06 -0.08 0.35 10 1 0.02 -0.03 0.08 -0.07 0.07 -0.36 -0.05 0.06 -0.32 11 1 -0.05 0.06 -0.27 -0.01 0.02 -0.06 -0.01 0.02 -0.08 12 1 -0.05 0.06 -0.29 0.07 -0.07 0.38 0.07 -0.06 0.34 13 1 0.08 -0.07 0.35 -0.05 0.04 -0.23 -0.02 0.05 -0.22 14 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.02 -0.04 0.31 0.01 0.01 -0.10 0.02 -0.03 0.25 16 6 -0.00 0.00 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.02 17 6 -0.01 0.00 0.05 0.01 -0.02 -0.06 -0.02 0.01 0.07 18 6 -0.00 -0.01 0.02 -0.01 0.01 0.06 0.01 -0.02 -0.06 19 6 0.01 -0.01 -0.05 0.00 -0.00 0.01 0.01 -0.01 -0.01 20 6 0.02 -0.01 -0.04 0.02 -0.01 -0.07 -0.01 0.01 0.06 21 6 -0.01 0.02 0.06 -0.00 0.02 0.04 0.01 -0.00 -0.04 22 1 0.08 -0.07 -0.35 0.05 -0.04 -0.23 -0.02 0.05 0.22 23 1 -0.05 0.06 0.29 -0.07 0.07 0.38 0.07 -0.06 -0.34 24 1 -0.05 0.06 0.27 0.01 -0.02 -0.06 -0.01 0.02 0.08 25 1 0.02 -0.03 -0.08 0.07 -0.07 -0.36 -0.05 0.06 0.32 26 1 0.05 -0.07 -0.27 -0.07 0.05 0.33 0.06 -0.08 -0.35 27 1 0.02 -0.04 -0.31 -0.01 -0.01 -0.10 0.02 -0.03 -0.25 34 35 36 A B A Frequencies -- 1011.5835 1012.6472 1022.4626 Red. masses -- 3.9833 5.7978 1.4045 Frc consts -- 2.4016 3.5029 0.8651 IR Inten -- 7.5883 12.2067 1.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.01 -0.02 -0.02 0.03 0.01 -0.04 2 6 -0.02 -0.00 -0.04 0.01 -0.02 0.02 -0.03 -0.01 -0.04 3 6 -0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 4 6 0.06 0.21 0.03 0.07 0.26 0.03 -0.00 -0.03 0.00 5 6 -0.03 -0.01 -0.01 -0.06 -0.03 0.01 0.01 0.02 -0.05 6 6 0.14 -0.12 -0.02 0.18 -0.15 -0.06 -0.02 0.00 0.08 7 6 0.02 0.03 0.00 0.02 0.06 0.00 -0.01 -0.00 -0.04 8 6 -0.20 -0.08 -0.00 -0.25 -0.11 0.03 0.04 0.02 -0.01 9 1 -0.16 -0.17 0.11 -0.24 -0.18 0.00 0.04 0.02 -0.03 10 1 0.06 0.02 0.02 0.07 0.04 0.02 0.02 -0.06 0.25 11 1 0.11 -0.09 -0.21 0.18 -0.15 -0.09 -0.12 0.09 -0.37 12 1 0.00 -0.06 0.08 -0.04 -0.06 -0.01 0.07 -0.05 0.23 13 1 0.18 0.19 0.03 0.20 0.24 0.03 -0.02 -0.02 -0.03 14 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.03 0.38 -0.03 0.06 -0.10 -0.02 -0.06 0.43 16 6 0.01 0.00 0.02 0.01 -0.01 0.01 0.01 -0.00 0.03 17 6 0.20 0.08 -0.00 -0.25 -0.11 -0.03 -0.04 -0.02 -0.01 18 6 -0.02 -0.03 0.00 0.02 0.06 -0.00 0.01 0.00 -0.04 19 6 -0.14 0.12 -0.02 0.18 -0.15 0.06 0.02 -0.00 0.08 20 6 0.03 0.01 -0.01 -0.06 -0.03 -0.01 -0.01 -0.02 -0.05 21 6 -0.06 -0.21 0.03 0.07 0.26 -0.03 0.00 0.03 0.00 22 1 -0.18 -0.19 0.03 0.20 0.24 -0.03 0.02 0.02 -0.03 23 1 -0.00 0.06 0.08 -0.04 -0.06 0.01 -0.07 0.05 0.23 24 1 -0.11 0.09 -0.21 0.18 -0.15 0.09 0.12 -0.09 -0.37 25 1 -0.06 -0.02 0.02 0.07 0.04 -0.02 -0.02 0.06 0.25 26 1 0.16 0.17 0.11 -0.24 -0.18 -0.00 -0.04 -0.02 -0.03 27 1 0.01 0.03 0.38 -0.03 0.06 0.10 0.02 0.06 0.43 37 38 39 B A A Frequencies -- 1026.1451 1031.0193 1051.0219 Red. masses -- 1.3257 1.2939 2.3590 Frc consts -- 0.8224 0.8104 1.5353 IR Inten -- 0.0997 11.2286 0.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 -0.05 0.02 0.02 -0.00 2 6 0.00 0.00 -0.00 -0.03 -0.01 -0.05 -0.02 -0.02 -0.00 3 6 -0.00 0.00 -0.00 -0.02 0.00 0.02 0.01 -0.02 -0.00 4 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.06 0.00 -0.01 5 6 0.01 -0.01 0.05 0.03 0.00 0.03 -0.10 -0.10 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.01 -0.04 -0.09 0.07 0.03 7 6 0.01 -0.01 0.06 0.00 -0.02 0.04 0.08 0.12 0.01 8 6 -0.01 0.00 -0.02 0.02 0.02 -0.03 0.01 -0.05 -0.02 9 1 0.02 -0.02 0.14 0.07 -0.03 0.18 0.09 -0.25 -0.04 10 1 -0.07 0.07 -0.35 -0.08 0.05 -0.24 0.33 0.09 -0.06 11 1 0.09 -0.10 0.45 0.02 -0.07 0.26 -0.10 0.07 0.04 12 1 -0.06 0.07 -0.31 -0.02 0.05 -0.20 -0.02 -0.36 -0.08 13 1 0.01 -0.02 0.10 0.01 -0.03 0.11 0.28 -0.04 -0.05 14 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 -0.02 -0.07 0.50 -0.04 0.00 0.06 16 6 -0.00 0.00 0.00 0.02 -0.00 0.02 -0.01 0.02 -0.00 17 6 -0.01 0.00 0.02 -0.02 -0.02 -0.03 -0.01 0.05 -0.02 18 6 0.01 -0.01 -0.06 -0.00 0.02 0.04 -0.08 -0.12 0.01 19 6 -0.01 0.01 0.08 0.02 -0.01 -0.04 0.09 -0.07 0.03 20 6 0.01 -0.01 -0.05 -0.03 -0.00 0.03 0.10 0.10 0.00 21 6 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.06 -0.00 -0.01 22 1 0.01 -0.02 -0.10 -0.01 0.03 0.11 -0.28 0.04 -0.05 23 1 -0.06 0.07 0.31 0.02 -0.05 -0.20 0.02 0.36 -0.08 24 1 0.09 -0.10 -0.45 -0.02 0.07 0.26 0.10 -0.07 0.04 25 1 -0.07 0.07 0.35 0.08 -0.05 -0.24 -0.33 -0.09 -0.06 26 1 0.02 -0.02 -0.14 -0.07 0.03 0.18 -0.09 0.25 -0.04 27 1 -0.00 0.00 0.00 0.02 0.07 0.50 0.04 -0.00 0.06 40 41 42 B A B Frequencies -- 1053.2781 1117.0925 1123.9800 Red. masses -- 2.2151 1.8914 1.6232 Frc consts -- 1.4479 1.3906 1.2082 IR Inten -- 0.2544 0.4191 16.2019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 -0.02 -0.08 -0.01 -0.01 -0.00 -0.00 2 6 -0.02 0.02 0.00 0.02 0.08 -0.01 -0.01 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.01 0.08 0.02 0.02 0.05 0.00 4 6 0.05 -0.00 -0.01 0.03 -0.07 -0.02 0.02 -0.07 -0.02 5 6 -0.09 -0.10 0.00 -0.03 -0.02 0.00 -0.05 -0.01 0.01 6 6 -0.09 0.08 0.03 0.03 0.06 0.01 0.05 0.05 0.00 7 6 0.08 0.10 0.01 0.01 -0.08 -0.02 -0.01 -0.07 -0.01 8 6 0.01 -0.05 -0.02 -0.07 0.01 0.02 -0.08 0.02 0.02 9 1 0.08 -0.25 -0.05 -0.14 0.18 0.07 -0.16 0.25 0.07 10 1 0.36 0.07 -0.07 0.23 -0.12 -0.07 0.16 -0.10 -0.05 11 1 -0.08 0.10 0.04 0.25 0.32 0.02 0.27 0.32 0.01 12 1 -0.02 -0.35 -0.08 -0.08 0.09 0.03 -0.11 0.16 0.05 13 1 0.29 -0.05 -0.05 0.33 -0.13 -0.07 0.28 -0.13 -0.07 14 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.02 0.09 0.09 0.06 -0.13 -0.06 16 6 0.00 -0.00 -0.00 0.01 -0.08 0.02 0.02 0.05 -0.00 17 6 0.01 -0.05 0.02 0.07 -0.01 0.02 -0.08 0.02 -0.02 18 6 0.08 0.10 -0.01 -0.01 0.08 -0.02 -0.01 -0.07 0.01 19 6 -0.09 0.08 -0.03 -0.03 -0.06 0.01 0.05 0.05 -0.00 20 6 -0.09 -0.10 -0.00 0.03 0.02 0.00 -0.05 -0.01 -0.01 21 6 0.05 -0.00 0.01 -0.03 0.07 -0.02 0.02 -0.07 0.02 22 1 0.29 -0.05 0.05 -0.33 0.13 -0.07 0.28 -0.13 0.07 23 1 -0.02 -0.35 0.08 0.08 -0.09 0.03 -0.11 0.16 -0.05 24 1 -0.08 0.10 -0.04 -0.25 -0.32 0.02 0.27 0.32 -0.01 25 1 0.36 0.07 0.07 -0.23 0.12 -0.07 0.16 -0.10 0.05 26 1 0.08 -0.25 0.05 0.14 -0.18 0.07 -0.16 0.25 -0.07 27 1 -0.01 -0.01 -0.00 -0.02 -0.09 0.09 0.06 -0.13 0.06 43 44 45 A B A Frequencies -- 1182.1956 1198.8993 1199.5718 Red. masses -- 2.8430 1.0939 1.0993 Frc consts -- 2.3410 0.9264 0.9320 IR Inten -- 5.4578 8.4512 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.18 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 2 6 -0.11 -0.18 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 3 6 0.11 -0.11 -0.05 -0.00 -0.02 -0.00 0.02 -0.00 -0.00 4 6 0.04 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 5 6 -0.06 -0.00 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 6 6 0.04 0.02 -0.00 0.03 0.03 0.00 -0.03 -0.03 -0.00 7 6 -0.02 0.02 0.01 -0.03 0.01 0.01 0.03 -0.00 -0.01 8 6 -0.02 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 9 1 -0.15 0.41 0.09 0.03 -0.08 -0.02 -0.06 0.16 0.04 10 1 -0.13 0.04 0.04 -0.35 0.06 0.08 0.36 -0.06 -0.08 11 1 0.24 0.25 0.00 0.30 0.35 0.01 -0.28 -0.33 -0.01 12 1 -0.11 0.12 0.05 0.11 -0.32 -0.09 -0.11 0.32 0.09 13 1 0.08 -0.05 -0.03 -0.12 0.03 0.03 0.10 -0.02 -0.02 14 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.14 -0.15 0.01 -0.02 0.03 0.02 -0.01 -0.01 0.00 16 6 -0.11 0.11 -0.05 -0.00 -0.02 0.00 -0.02 0.00 -0.00 17 6 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 18 6 0.02 -0.02 0.01 -0.03 0.01 -0.01 -0.03 0.00 -0.01 19 6 -0.04 -0.02 -0.00 0.03 0.03 -0.00 0.03 0.03 -0.00 20 6 0.06 0.00 0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 21 6 -0.04 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 22 1 -0.08 0.05 -0.03 -0.12 0.03 -0.03 -0.10 0.02 -0.02 23 1 0.11 -0.12 0.05 0.11 -0.32 0.09 0.11 -0.32 0.09 24 1 -0.24 -0.25 0.00 0.30 0.35 -0.01 0.28 0.33 -0.01 25 1 0.13 -0.04 0.04 -0.35 0.06 -0.08 -0.36 0.06 -0.08 26 1 0.15 -0.41 0.09 0.03 -0.08 0.02 0.06 -0.16 0.04 27 1 0.14 0.15 0.01 -0.02 0.03 -0.02 0.01 0.01 0.00 46 47 48 B A B Frequencies -- 1214.6777 1222.4171 1269.9228 Red. masses -- 1.1833 1.1406 1.8795 Frc consts -- 1.0287 1.0042 1.7858 IR Inten -- 170.6683 11.5714 289.1634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.01 0.01 0.00 0.06 -0.01 -0.01 2 6 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.06 -0.01 0.01 3 6 0.04 -0.04 -0.01 -0.01 0.01 0.00 -0.07 0.14 0.03 4 6 -0.02 0.01 0.01 0.04 -0.01 -0.01 -0.07 0.01 0.02 5 6 -0.00 -0.03 -0.01 -0.01 0.03 0.01 0.05 -0.02 -0.01 6 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 7 6 0.03 0.00 -0.01 -0.03 0.01 0.01 -0.01 -0.04 -0.01 8 6 -0.01 0.04 0.01 0.02 -0.04 -0.01 -0.02 -0.00 0.01 9 1 -0.13 0.38 0.10 0.11 -0.31 -0.08 0.03 -0.18 -0.04 10 1 0.31 -0.04 -0.07 -0.30 0.05 0.07 0.22 -0.08 -0.06 11 1 0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.00 12 1 0.07 -0.25 -0.07 -0.12 0.34 0.09 0.14 -0.25 -0.08 13 1 -0.34 0.06 0.08 0.36 -0.07 -0.08 -0.17 0.03 0.03 14 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.07 0.09 0.06 0.01 -0.01 -0.02 0.26 -0.39 -0.14 16 6 0.04 -0.04 0.01 0.01 -0.01 0.00 -0.07 0.14 -0.03 17 6 -0.01 0.04 -0.01 -0.02 0.04 -0.01 -0.02 -0.00 -0.01 18 6 0.03 0.00 0.01 0.03 -0.01 0.01 -0.01 -0.04 0.01 19 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 20 6 -0.00 -0.03 0.01 0.01 -0.03 0.01 0.05 -0.02 0.01 21 6 -0.02 0.01 -0.01 -0.04 0.01 -0.01 -0.07 0.01 -0.02 22 1 -0.34 0.06 -0.08 -0.36 0.07 -0.08 -0.17 0.03 -0.03 23 1 0.07 -0.25 0.07 0.12 -0.34 0.09 0.14 -0.25 0.08 24 1 0.01 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.03 0.00 25 1 0.31 -0.04 0.07 0.30 -0.05 0.07 0.22 -0.08 0.06 26 1 -0.13 0.38 -0.10 -0.11 0.31 -0.08 0.03 -0.18 0.04 27 1 -0.07 0.09 -0.06 -0.01 0.01 -0.02 0.26 -0.39 0.14 49 50 51 A B A Frequencies -- 1289.6895 1311.3762 1372.9159 Red. masses -- 1.7037 2.3881 2.3795 Frc consts -- 1.6696 2.4197 2.6425 IR Inten -- 61.4341 460.7750 33.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.00 -0.08 0.09 -0.00 0.07 -0.05 0.00 2 6 0.02 0.12 0.00 -0.08 0.09 0.00 -0.07 0.05 0.00 3 6 0.04 -0.11 -0.02 0.19 0.01 -0.03 0.16 0.08 -0.01 4 6 0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.00 0.00 5 6 -0.02 0.02 0.01 -0.03 -0.04 -0.00 0.00 -0.09 -0.02 6 6 -0.01 -0.01 0.00 0.02 0.02 0.00 0.02 0.03 0.00 7 6 0.02 0.02 0.00 -0.04 0.03 0.02 -0.09 0.02 0.02 8 6 0.02 -0.00 -0.01 -0.00 -0.07 -0.01 0.01 -0.06 -0.01 9 1 -0.03 0.19 0.05 0.03 -0.17 -0.04 0.07 -0.24 -0.06 10 1 -0.17 0.06 0.05 -0.03 0.03 0.01 0.17 -0.02 -0.04 11 1 -0.03 -0.03 0.00 -0.02 -0.03 -0.00 0.05 0.07 0.00 12 1 -0.02 0.01 0.01 -0.11 0.21 0.07 -0.14 0.31 0.09 13 1 0.04 0.00 -0.00 -0.35 0.04 0.07 -0.40 0.06 0.09 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.21 0.58 0.13 0.17 -0.43 -0.04 -0.11 0.11 0.08 16 6 -0.04 0.11 -0.02 0.19 0.01 0.03 -0.16 -0.08 -0.01 17 6 -0.02 0.00 -0.01 -0.00 -0.07 0.01 -0.01 0.06 -0.01 18 6 -0.02 -0.02 0.00 -0.04 0.03 -0.02 0.09 -0.02 0.02 19 6 0.01 0.01 0.00 0.02 0.02 -0.00 -0.02 -0.03 0.00 20 6 0.02 -0.02 0.01 -0.03 -0.04 0.00 -0.00 0.09 -0.02 21 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.00 0.00 22 1 -0.04 -0.00 -0.00 -0.35 0.04 -0.07 0.40 -0.06 0.09 23 1 0.02 -0.01 0.01 -0.11 0.21 -0.07 0.14 -0.31 0.09 24 1 0.03 0.03 0.00 -0.02 -0.03 0.00 -0.05 -0.07 0.00 25 1 0.17 -0.06 0.05 -0.03 0.03 -0.01 -0.17 0.02 -0.04 26 1 0.03 -0.19 0.05 0.03 -0.17 0.04 -0.07 0.24 -0.06 27 1 0.21 -0.58 0.13 0.17 -0.43 0.04 0.11 -0.11 0.08 52 53 54 B A B Frequencies -- 1381.7217 1382.9537 1399.0085 Red. masses -- 1.6608 2.3642 2.1782 Frc consts -- 1.8681 2.6641 2.5118 IR Inten -- 39.7744 0.2988 78.4072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 0.01 -0.02 0.00 0.02 -0.08 0.00 2 6 -0.00 0.02 -0.00 -0.01 0.02 0.00 0.02 -0.08 -0.00 3 6 0.00 -0.01 -0.00 -0.02 -0.03 -0.00 0.04 0.10 0.01 4 6 -0.09 0.03 0.02 0.12 -0.03 -0.03 -0.05 0.02 0.02 5 6 0.02 -0.03 -0.01 -0.03 0.06 0.02 0.04 -0.10 -0.03 6 6 0.06 0.07 0.00 -0.09 -0.10 -0.00 0.04 0.05 0.00 7 6 -0.03 0.01 0.01 0.07 -0.01 -0.02 -0.10 0.01 0.02 8 6 0.04 -0.08 -0.02 -0.05 0.11 0.03 0.03 -0.05 -0.02 9 1 -0.11 0.38 0.10 0.11 -0.36 -0.09 0.05 -0.11 -0.03 10 1 -0.19 0.04 0.05 0.13 -0.02 -0.03 0.21 -0.04 -0.05 11 1 -0.18 -0.22 -0.01 0.20 0.24 0.01 0.03 0.04 0.00 12 1 0.07 -0.18 -0.05 -0.06 0.15 0.04 -0.07 0.20 0.06 13 1 0.36 -0.05 -0.08 -0.37 0.05 0.08 -0.07 0.02 0.02 14 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.06 -0.11 -0.02 -0.00 0.02 -0.01 -0.27 0.49 0.10 16 6 0.00 -0.01 0.00 0.02 0.03 -0.00 0.04 0.10 -0.01 17 6 0.04 -0.08 0.02 0.05 -0.11 0.03 0.03 -0.05 0.02 18 6 -0.03 0.01 -0.01 -0.07 0.01 -0.02 -0.10 0.01 -0.02 19 6 0.06 0.07 -0.00 0.09 0.10 -0.00 0.04 0.05 -0.00 20 6 0.02 -0.03 0.01 0.03 -0.06 0.02 0.04 -0.10 0.03 21 6 -0.09 0.03 -0.02 -0.12 0.03 -0.03 -0.05 0.02 -0.02 22 1 0.36 -0.05 0.08 0.37 -0.05 0.08 -0.07 0.02 -0.02 23 1 0.07 -0.18 0.05 0.06 -0.15 0.04 -0.07 0.20 -0.06 24 1 -0.18 -0.22 0.01 -0.20 -0.24 0.01 0.03 0.04 -0.00 25 1 -0.19 0.04 -0.05 -0.13 0.02 -0.03 0.21 -0.04 0.05 26 1 -0.11 0.38 -0.10 -0.11 0.36 -0.09 0.05 -0.11 0.03 27 1 0.06 -0.11 0.02 0.00 -0.02 -0.01 -0.27 0.49 -0.10 55 56 57 A B A Frequencies -- 1487.5739 1501.8319 1529.0035 Red. masses -- 2.1883 2.2089 1.9254 Frc consts -- 2.8530 2.9354 2.6521 IR Inten -- 23.1629 63.3325 6.6032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.01 -0.00 -0.04 0.00 0.02 -0.07 0.01 2 6 0.07 -0.06 -0.01 -0.00 -0.04 -0.00 -0.02 0.07 0.01 3 6 -0.07 -0.06 0.00 0.06 0.11 0.01 -0.08 -0.02 0.01 4 6 -0.05 0.06 0.02 0.03 -0.07 -0.02 0.06 0.04 -0.00 5 6 0.07 -0.04 -0.02 -0.07 0.05 0.02 0.03 -0.09 -0.02 6 6 -0.02 -0.06 -0.01 0.04 0.07 0.01 -0.06 0.00 0.01 7 6 -0.11 0.04 0.03 0.09 -0.06 -0.03 0.05 0.04 -0.00 8 6 0.06 0.03 -0.01 -0.07 -0.01 0.01 0.03 -0.07 -0.02 9 1 0.10 -0.02 -0.03 -0.05 -0.10 -0.01 -0.11 0.34 0.09 10 1 0.41 -0.04 -0.09 -0.33 0.00 0.07 -0.14 0.08 0.04 11 1 0.26 0.27 0.00 -0.27 -0.30 -0.01 0.06 0.16 0.02 12 1 0.01 0.17 0.03 0.01 -0.22 -0.05 -0.11 0.32 0.09 13 1 0.19 0.03 -0.03 -0.18 -0.04 0.03 -0.15 0.09 0.05 14 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.07 0.22 0.00 -0.13 0.21 0.04 0.16 -0.29 -0.05 16 6 0.07 0.06 0.00 0.06 0.11 -0.01 0.08 0.02 0.01 17 6 -0.06 -0.03 -0.01 -0.07 -0.01 -0.01 -0.03 0.07 -0.02 18 6 0.11 -0.04 0.03 0.09 -0.06 0.03 -0.05 -0.04 -0.00 19 6 0.02 0.06 -0.01 0.04 0.07 -0.01 0.06 -0.00 0.01 20 6 -0.07 0.04 -0.02 -0.07 0.05 -0.02 -0.03 0.09 -0.02 21 6 0.05 -0.06 0.02 0.03 -0.07 0.02 -0.06 -0.04 -0.00 22 1 -0.19 -0.03 -0.03 -0.18 -0.04 -0.03 0.15 -0.09 0.05 23 1 -0.01 -0.17 0.03 0.01 -0.22 0.05 0.11 -0.32 0.09 24 1 -0.26 -0.27 0.00 -0.27 -0.30 0.01 -0.06 -0.16 0.02 25 1 -0.41 0.04 -0.09 -0.33 0.00 -0.07 0.14 -0.08 0.04 26 1 -0.10 0.02 -0.03 -0.05 -0.10 0.01 0.11 -0.34 0.09 27 1 0.07 -0.22 0.00 -0.13 0.21 -0.04 -0.16 0.29 -0.05 58 59 60 B A A Frequencies -- 1541.4268 1567.8273 1624.4859 Red. masses -- 2.0841 2.4352 4.7828 Frc consts -- 2.9175 3.5268 7.4364 IR Inten -- 25.5683 131.9767 1.9297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.10 0.16 -0.02 -0.01 -0.03 0.00 2 6 -0.03 0.01 -0.00 0.10 -0.16 -0.02 0.01 0.03 0.00 3 6 0.09 -0.05 -0.02 -0.06 0.10 0.03 -0.11 -0.14 -0.01 4 6 -0.07 -0.03 0.01 0.04 0.00 -0.01 0.13 0.04 -0.02 5 6 -0.02 0.10 0.02 -0.00 -0.07 -0.01 -0.07 -0.12 -0.01 6 6 0.06 -0.03 -0.02 -0.01 0.05 0.01 0.16 0.19 0.01 7 6 -0.09 -0.02 0.01 0.07 -0.02 -0.02 -0.11 -0.09 0.00 8 6 -0.01 0.08 0.02 -0.03 -0.02 -0.00 0.02 0.14 0.03 9 1 0.14 -0.32 -0.09 -0.06 0.06 0.02 0.13 -0.19 -0.07 10 1 0.26 -0.09 -0.07 -0.19 0.02 0.04 0.08 -0.14 -0.04 11 1 0.02 -0.09 -0.02 -0.09 -0.04 0.01 -0.25 -0.30 -0.01 12 1 0.13 -0.31 -0.09 -0.07 0.12 0.04 -0.14 0.05 0.04 13 1 0.29 -0.10 -0.07 -0.25 0.06 0.05 -0.18 0.10 0.06 14 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.06 0.08 0.03 -0.22 0.49 0.04 0.08 -0.11 -0.03 16 6 0.09 -0.05 0.02 0.06 -0.10 0.03 0.11 0.14 -0.01 17 6 -0.01 0.08 -0.02 0.03 0.02 -0.00 -0.02 -0.14 0.03 18 6 -0.09 -0.02 -0.01 -0.07 0.02 -0.02 0.11 0.09 0.00 19 6 0.06 -0.03 0.02 0.01 -0.05 0.01 -0.16 -0.19 0.01 20 6 -0.02 0.10 -0.02 0.00 0.07 -0.01 0.07 0.12 -0.01 21 6 -0.07 -0.03 -0.01 -0.04 -0.00 -0.01 -0.13 -0.04 -0.02 22 1 0.29 -0.10 0.07 0.25 -0.06 0.05 0.18 -0.10 0.06 23 1 0.13 -0.31 0.09 0.07 -0.12 0.04 0.14 -0.05 0.04 24 1 0.02 -0.09 0.02 0.09 0.04 0.01 0.25 0.30 -0.01 25 1 0.26 -0.09 0.07 0.19 -0.02 0.04 -0.08 0.14 -0.04 26 1 0.14 -0.32 0.09 0.06 -0.06 0.02 -0.13 0.19 -0.07 27 1 -0.06 0.08 -0.03 0.22 -0.49 0.04 -0.08 0.11 -0.03 61 62 63 B B A Frequencies -- 1625.5843 1648.1852 1649.6480 Red. masses -- 4.5841 5.2045 5.2646 Frc consts -- 7.1371 8.3300 8.4411 IR Inten -- 8.6813 382.3295 82.5086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.00 -0.02 -0.02 0.01 0.00 2 6 0.01 0.02 -0.00 0.01 0.00 0.02 0.02 -0.01 0.00 3 6 -0.11 -0.13 -0.01 -0.09 0.06 0.03 -0.09 0.07 0.03 4 6 0.12 0.05 -0.01 0.19 -0.08 -0.05 0.18 -0.09 -0.05 5 6 -0.06 -0.13 -0.01 -0.12 0.15 0.06 -0.12 0.16 0.06 6 6 0.15 0.18 0.01 0.08 -0.05 -0.03 0.08 -0.05 -0.03 7 6 -0.09 -0.09 -0.00 -0.18 0.08 0.05 -0.18 0.08 0.05 8 6 0.01 0.15 0.03 0.11 -0.15 -0.06 0.11 -0.16 -0.06 9 1 0.13 -0.19 -0.07 -0.02 0.27 0.06 -0.03 0.28 0.06 10 1 0.05 -0.13 -0.04 0.24 0.02 -0.04 0.24 0.03 -0.04 11 1 -0.25 -0.29 -0.01 0.06 -0.09 -0.03 0.07 -0.08 -0.03 12 1 -0.14 0.07 0.04 -0.00 -0.24 -0.05 0.00 -0.25 -0.05 13 1 -0.20 0.11 0.06 -0.30 -0.01 0.05 -0.29 -0.01 0.05 14 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.09 -0.15 -0.03 0.03 -0.03 -0.02 -0.01 0.05 -0.00 16 6 -0.11 -0.13 0.01 -0.09 0.06 -0.03 0.09 -0.07 0.03 17 6 0.01 0.15 -0.03 0.11 -0.15 0.06 -0.11 0.16 -0.06 18 6 -0.09 -0.09 0.00 -0.18 0.08 -0.05 0.18 -0.08 0.05 19 6 0.15 0.18 -0.01 0.08 -0.05 0.03 -0.08 0.05 -0.03 20 6 -0.06 -0.13 0.01 -0.12 0.15 -0.06 0.12 -0.16 0.06 21 6 0.12 0.05 0.01 0.19 -0.08 0.05 -0.18 0.09 -0.05 22 1 -0.20 0.11 -0.06 -0.30 -0.01 -0.05 0.29 0.01 0.05 23 1 -0.14 0.07 -0.04 -0.00 -0.24 0.05 -0.00 0.25 -0.05 24 1 -0.25 -0.29 0.01 0.06 -0.09 0.03 -0.07 0.08 -0.03 25 1 0.05 -0.13 0.04 0.24 0.02 0.04 -0.24 -0.03 -0.04 26 1 0.13 -0.19 0.07 -0.02 0.27 -0.06 0.03 -0.28 0.06 27 1 0.09 -0.15 0.03 0.03 -0.03 0.02 0.01 -0.05 -0.00 64 65 66 A B B Frequencies -- 3208.6369 3208.7329 3213.1380 Red. masses -- 1.0877 1.0876 1.0893 Frc consts -- 6.5976 6.5977 6.6263 IR Inten -- 0.0249 0.7685 1.6382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 5 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 -0.00 6 6 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 7 6 0.01 0.03 0.00 0.01 0.03 0.00 0.00 0.00 0.00 8 6 -0.04 -0.01 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 9 1 0.41 0.15 -0.05 0.42 0.16 -0.05 0.42 0.16 -0.05 10 1 -0.06 -0.31 -0.05 -0.06 -0.32 -0.05 -0.01 -0.05 -0.01 11 1 -0.27 0.22 0.10 -0.27 0.22 0.10 0.27 -0.22 -0.10 12 1 0.21 0.08 -0.03 0.20 0.07 -0.02 -0.31 -0.12 0.04 13 1 -0.02 -0.11 -0.02 -0.02 -0.09 -0.02 0.04 0.19 0.03 14 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.05 -0.03 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.04 0.01 0.00 -0.04 -0.01 -0.00 -0.04 -0.01 -0.00 18 6 -0.01 -0.03 0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 19 6 -0.02 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 20 6 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.03 0.01 0.00 21 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 22 1 0.02 0.11 -0.02 -0.02 -0.09 0.02 0.04 0.19 -0.03 23 1 -0.21 -0.08 -0.03 0.20 0.07 0.02 -0.31 -0.12 -0.04 24 1 0.27 -0.22 0.10 -0.27 0.22 -0.10 0.27 -0.22 0.10 25 1 0.06 0.31 -0.05 -0.06 -0.32 0.05 -0.01 -0.05 0.01 26 1 -0.41 -0.15 -0.05 0.42 0.16 0.05 0.42 0.16 0.05 27 1 0.05 0.03 -0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.00 67 68 69 A A B Frequencies -- 3213.2819 3218.8549 3220.0460 Red. masses -- 1.0894 1.0912 1.0905 Frc consts -- 6.6270 6.6614 6.6622 IR Inten -- 0.0378 0.0704 16.8240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 5 6 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 6 6 -0.02 0.02 0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 6 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 9 1 0.43 0.16 -0.05 -0.13 -0.05 0.02 -0.16 -0.06 0.02 10 1 -0.01 -0.06 -0.01 -0.03 -0.17 -0.03 -0.03 -0.18 -0.03 11 1 0.26 -0.22 -0.10 -0.25 0.21 0.09 -0.25 0.21 0.10 12 1 -0.31 -0.11 0.04 -0.21 -0.08 0.03 -0.29 -0.11 0.03 13 1 0.04 0.19 0.03 0.10 0.44 0.07 0.10 0.44 0.07 14 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.03 0.01 0.00 0.24 0.12 0.01 -0.09 -0.04 -0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.04 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.02 -0.00 19 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.01 20 6 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 21 6 0.00 0.02 -0.00 0.01 0.04 -0.01 -0.01 -0.04 0.01 22 1 -0.04 -0.19 0.03 -0.10 -0.44 0.07 0.10 0.44 -0.07 23 1 0.31 0.11 0.04 0.21 0.08 0.03 -0.29 -0.11 -0.03 24 1 -0.26 0.22 -0.10 0.25 -0.21 0.09 -0.25 0.21 -0.10 25 1 0.01 0.06 -0.01 0.03 0.17 -0.03 -0.03 -0.18 0.03 26 1 -0.43 -0.16 -0.05 0.13 0.05 0.02 -0.16 -0.06 -0.02 27 1 -0.03 -0.01 0.00 -0.24 -0.12 0.01 -0.09 -0.04 0.00 70 71 72 A B A Frequencies -- 3226.6319 3228.3679 3230.6710 Red. masses -- 1.0939 1.0948 1.0944 Frc consts -- 6.7104 6.7227 6.7300 IR Inten -- 0.3418 43.0512 3.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.00 0.01 0.01 -0.00 -0.03 -0.01 0.00 2 6 -0.03 -0.02 -0.00 0.01 0.01 0.00 0.03 0.01 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.02 -0.00 5 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 6 6 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 7 6 -0.00 -0.03 -0.00 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 8 6 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 9 1 0.16 0.06 -0.02 0.17 0.06 -0.02 0.15 0.05 -0.02 10 1 0.06 0.29 0.05 0.09 0.45 0.08 0.09 0.45 0.08 11 1 0.05 -0.04 -0.02 -0.08 0.06 0.03 -0.20 0.17 0.07 12 1 0.37 0.14 -0.05 0.27 0.10 -0.03 -0.06 -0.02 0.01 13 1 0.03 0.15 0.03 0.07 0.34 0.06 0.04 0.21 0.04 14 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.39 0.19 0.01 -0.14 -0.07 -0.00 -0.33 -0.16 -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 -0.02 -0.00 -0.00 0.01 0.00 0.00 18 6 0.00 0.03 -0.00 -0.01 -0.04 0.01 0.01 0.04 -0.01 19 6 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 20 6 0.03 0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 21 6 0.00 0.01 -0.00 -0.01 -0.03 0.01 0.00 0.02 -0.00 22 1 -0.03 -0.15 0.03 0.07 0.34 -0.06 -0.04 -0.21 0.04 23 1 -0.37 -0.14 -0.05 0.27 0.10 0.03 0.06 0.02 0.01 24 1 -0.05 0.04 -0.02 -0.08 0.06 -0.03 0.20 -0.17 0.07 25 1 -0.06 -0.29 0.05 0.09 0.45 -0.08 -0.09 -0.45 0.08 26 1 -0.16 -0.06 -0.02 0.17 0.06 0.02 -0.15 -0.05 -0.02 27 1 -0.39 -0.19 0.01 -0.14 -0.07 0.00 0.33 0.16 -0.01 73 74 75 B A B Frequencies -- 3233.4913 3235.4552 3241.2363 Red. masses -- 1.0976 1.0953 1.0881 Frc consts -- 6.7615 6.7554 6.7353 IR Inten -- 28.0916 1.8264 2.1661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.05 -0.02 0.00 2 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.05 -0.02 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.02 -0.00 -0.01 -0.04 -0.01 -0.00 -0.02 -0.00 5 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 6 6 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 7 6 0.01 0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.13 -0.05 0.02 -0.09 -0.03 0.01 0.02 0.01 -0.00 10 1 -0.07 -0.35 -0.06 -0.04 -0.21 -0.04 -0.00 -0.01 -0.00 11 1 0.23 -0.20 -0.09 0.16 -0.14 -0.06 0.02 -0.02 -0.01 12 1 0.36 0.13 -0.04 0.33 0.12 -0.04 0.08 0.03 -0.01 13 1 0.05 0.25 0.04 0.08 0.40 0.07 0.05 0.22 0.04 14 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.14 -0.07 -0.00 -0.28 -0.13 -0.01 0.59 0.29 0.02 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.03 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 19 6 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.01 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 21 6 -0.00 -0.02 0.00 0.01 0.04 -0.01 -0.00 -0.02 0.00 22 1 0.05 0.25 -0.04 -0.08 -0.40 0.07 0.05 0.22 -0.04 23 1 0.36 0.13 0.04 -0.33 -0.12 -0.04 0.08 0.03 0.01 24 1 0.23 -0.20 0.09 -0.16 0.14 -0.06 0.02 -0.02 0.01 25 1 -0.07 -0.35 0.06 0.04 0.21 -0.04 -0.00 -0.01 0.00 26 1 -0.13 -0.05 -0.02 0.09 0.03 0.01 0.02 0.01 0.00 27 1 -0.14 -0.07 0.00 0.28 0.13 -0.01 0.59 0.29 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 259.01224 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2258.513849 7193.096722 8095.511777 X -0.658304 -0.000000 0.752752 Y 0.752752 0.000000 0.658304 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03835 0.01204 0.01070 Rotational constants (GHZ): 0.79908 0.25090 0.22293 1 imaginary frequencies ignored. Zero-point vibrational energy 569904.5 (Joules/Mol) 136.21046 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.91 62.52 67.56 134.73 143.00 (Kelvin) 263.44 285.00 398.90 442.30 500.52 582.51 582.84 691.74 707.75 745.98 808.94 897.63 903.84 919.40 983.95 987.16 1120.26 1121.00 1204.78 1217.63 1219.51 1245.45 1364.60 1369.89 1372.99 1422.72 1430.82 1455.44 1456.97 1471.10 1476.39 1483.41 1512.19 1515.43 1607.25 1617.16 1700.92 1724.95 1725.92 1747.65 1758.79 1827.14 1855.58 1886.78 1975.32 1987.99 1989.76 2012.86 2140.29 2160.80 2199.90 2217.77 2255.75 2337.27 2338.85 2371.37 2373.48 4616.51 4616.65 4622.99 4623.20 4631.21 4632.93 4642.40 4644.90 4648.22 4652.27 4655.10 4663.42 Zero-point correction= 0.217065 (Hartree/Particle) Thermal correction to Energy= 0.229547 Thermal correction to Enthalpy= 0.230491 Thermal correction to Gibbs Free Energy= 0.176083 Sum of electronic and zero-point Energies= -3112.000908 Sum of electronic and thermal Energies= -3111.988426 Sum of electronic and thermal Enthalpies= -3111.987482 Sum of electronic and thermal Free Energies= -3112.041890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 144.043 48.023 114.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.555 Rotational 0.889 2.981 31.864 Vibrational 142.265 42.061 40.093 Vibration 1 0.594 1.982 5.389 Vibration 2 0.595 1.980 5.095 Vibration 3 0.595 1.979 4.942 Vibration 4 0.603 1.954 3.583 Vibration 5 0.604 1.950 3.466 Vibration 6 0.631 1.863 2.297 Vibration 7 0.637 1.843 2.151 Vibration 8 0.678 1.716 1.551 Vibration 9 0.697 1.660 1.376 Vibration 10 0.726 1.580 1.176 Vibration 11 0.770 1.460 0.945 Vibration 12 0.770 1.459 0.944 Vibration 13 0.837 1.293 0.708 Vibration 14 0.848 1.268 0.679 Vibration 15 0.873 1.209 0.613 Vibration 16 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.101793D-80 -80.992282 -186.491621 Total V=0 0.709057D+19 18.850681 43.405297 Vib (Bot) 0.302675D-95 -95.519023 -219.940679 Vib (Bot) 1 0.552345D+01 0.742210 1.709002 Vib (Bot) 2 0.475987D+01 0.677595 1.560220 Vib (Bot) 3 0.440346D+01 0.643794 1.482390 Vib (Bot) 4 0.219425D+01 0.341287 0.785842 Vib (Bot) 5 0.206509D+01 0.314940 0.725176 Vib (Bot) 6 0.109576D+01 0.039715 0.091448 Vib (Bot) 7 0.100736D+01 0.003185 0.007333 Vib (Bot) 8 0.694464D+00 -0.158350 -0.364614 Vib (Bot) 9 0.616021D+00 -0.210404 -0.484474 Vib (Bot) 10 0.531083D+00 -0.274837 -0.632837 Vib (Bot) 11 0.438666D+00 -0.357866 -0.824017 Vib (Bot) 12 0.438341D+00 -0.358188 -0.824759 Vib (Bot) 13 0.347627D+00 -0.458886 -1.056625 Vib (Bot) 14 0.336501D+00 -0.473014 -1.089155 Vib (Bot) 15 0.311752D+00 -0.506191 -1.165548 Vib (Bot) 16 0.275827D+00 -0.559363 -1.287982 Vib (V=0) 0.210834D+05 4.323940 9.956239 Vib (V=0) 1 0.604603D+01 0.781470 1.799402 Vib (V=0) 2 0.528606D+01 0.723132 1.665073 Vib (V=0) 3 0.493175D+01 0.693001 1.595694 Vib (V=0) 4 0.275050D+01 0.439412 1.011783 Vib (V=0) 5 0.262476D+01 0.419090 0.964990 Vib (V=0) 6 0.170445D+01 0.231583 0.533240 Vib (V=0) 7 0.162462D+01 0.210752 0.485275 Vib (V=0) 8 0.135573D+01 0.132175 0.304343 Vib (V=0) 9 0.129340D+01 0.111733 0.257274 Vib (V=0) 10 0.122942D+01 0.089699 0.206540 Vib (V=0) 11 0.116515D+01 0.066383 0.152852 Vib (V=0) 12 0.116494D+01 0.066303 0.152668 Vib (V=0) 13 0.110897D+01 0.044920 0.103432 Vib (V=0) 14 0.110269D+01 0.042453 0.097751 Vib (V=0) 15 0.108923D+01 0.037119 0.085469 Vib (V=0) 16 0.107103D+01 0.029803 0.068625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163845D+09 8.214434 18.914434 Rotational 0.205261D+07 6.312307 14.534624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017146 0.000029406 -0.000014397 2 6 -0.000030804 0.000014486 0.000014397 3 6 -0.000032643 0.000002867 -0.000002751 4 6 0.000012462 0.000003534 0.000009671 5 6 0.000001598 0.000002694 -0.000012444 6 6 0.000004027 -0.000002205 0.000009770 7 6 -0.000006905 -0.000001402 -0.000000568 8 6 0.000002397 -0.000004368 -0.000003841 9 1 0.000001773 0.000000479 -0.000005010 10 1 -0.000001166 -0.000000511 -0.000000535 11 1 -0.000005538 -0.000000958 0.000004222 12 1 -0.000004951 -0.000001128 0.000007147 13 1 -0.000001642 -0.000003139 0.000001809 14 35 0.000005187 -0.000016670 0.000000000 15 1 0.000010845 -0.000016935 0.000008213 16 6 0.000025252 0.000020883 0.000002751 17 6 0.000000505 -0.000004957 0.000003841 18 6 0.000006482 0.000002763 0.000000568 19 6 -0.000002065 -0.000004101 -0.000009770 20 6 -0.000002844 0.000001312 0.000012444 21 6 -0.000012267 -0.000004161 -0.000009671 22 1 0.000003133 -0.000001653 -0.000001809 23 1 0.000004717 0.000001880 -0.000007147 24 1 0.000005103 0.000002353 -0.000004222 25 1 0.000001250 0.000000241 0.000000535 26 1 -0.000001732 -0.000000612 0.000005010 27 1 0.000000679 -0.000020098 -0.000008213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032643 RMS 0.000009783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016050 RMS 0.000005081 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 --- -0.00597 0.00321 0.00329 0.01267 0.01318 Eigenvalues --- 0.01481 0.01669 0.01682 0.01721 0.01723 Eigenvalues --- 0.02105 0.02113 0.02307 0.02310 0.02420 Eigenvalues --- 0.02463 0.02546 0.02675 0.02710 0.02745 Eigenvalues --- 0.02765 0.02832 0.02842 0.04365 0.04629 Eigenvalues --- 0.08362 0.11102 0.11104 0.11672 0.11749 Eigenvalues --- 0.12024 0.12037 0.12260 0.12582 0.12603 Eigenvalues --- 0.13125 0.13174 0.13248 0.16398 0.16462 Eigenvalues --- 0.18887 0.19086 0.19358 0.19369 0.19950 Eigenvalues --- 0.19994 0.22584 0.24118 0.29812 0.29812 Eigenvalues --- 0.32863 0.34905 0.35911 0.36357 0.36378 Eigenvalues --- 0.36492 0.36506 0.36625 0.36665 0.36710 Eigenvalues --- 0.36726 0.36814 0.36930 0.37483 0.37578 Eigenvalues --- 0.42240 0.42258 0.43339 0.43405 0.45694 Eigenvalues --- 0.45707 0.46742 0.46806 0.51478 0.51513 Eigenvalue 1 is -5.97D-03 should be greater than 0.000000 Eigenvector: R2 R6 D3 D2 D11 1 -0.44172 0.44171 0.34228 -0.34228 -0.27987 D6 D12 D5 R3 R5 1 0.27987 -0.27640 0.27640 0.09089 -0.09089 Angle between quadratic step and forces= 66.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00129315 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.42D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75827 0.00001 0.00000 0.00004 0.00004 2.75831 R2 4.25780 -0.00001 0.00000 -0.00043 -0.00043 4.25737 R3 2.72768 -0.00001 0.00000 0.00002 0.00002 2.72770 R4 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R5 2.72768 -0.00001 0.00000 0.00002 0.00002 2.72770 R6 4.25780 -0.00001 0.00000 -0.00043 -0.00043 4.25737 R7 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R8 2.67139 0.00001 0.00000 0.00003 0.00003 2.67141 R9 2.67055 -0.00001 0.00000 -0.00005 -0.00005 2.67050 R10 2.62093 -0.00000 0.00000 -0.00002 -0.00002 2.62091 R11 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04955 R12 2.64933 0.00001 0.00000 0.00003 0.00003 2.64935 R13 2.05035 -0.00000 0.00000 -0.00001 -0.00001 2.05033 R14 2.64184 0.00000 0.00000 -0.00002 -0.00002 2.64182 R15 2.05186 -0.00000 0.00000 -0.00000 -0.00000 2.05186 R16 2.62528 0.00000 0.00000 0.00002 0.00002 2.62530 R17 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R18 2.05224 -0.00001 0.00000 -0.00001 -0.00001 2.05223 R19 2.67055 -0.00001 0.00000 -0.00005 -0.00005 2.67050 R20 2.67139 0.00001 0.00000 0.00003 0.00003 2.67141 R21 2.62528 0.00000 0.00000 0.00002 0.00002 2.62530 R22 2.05224 -0.00001 0.00000 -0.00001 -0.00001 2.05223 R23 2.64184 0.00000 0.00000 -0.00002 -0.00002 2.64182 R24 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R25 2.64933 0.00001 0.00000 0.00003 0.00003 2.64935 R26 2.05186 -0.00000 0.00000 -0.00000 -0.00000 2.05186 R27 2.62093 -0.00000 0.00000 -0.00002 -0.00002 2.62091 R28 2.05035 -0.00000 0.00000 -0.00001 -0.00001 2.05033 R29 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04955 A1 2.19182 -0.00001 0.00000 -0.00013 -0.00013 2.19169 A2 2.03113 0.00002 0.00000 0.00007 0.00007 2.03120 A3 1.99581 -0.00000 0.00000 -0.00014 -0.00014 1.99567 A4 1.74967 0.00001 0.00000 0.00059 0.00059 1.75026 A5 2.01479 -0.00000 0.00000 -0.00007 -0.00007 2.01471 A6 2.19182 -0.00001 0.00000 -0.00013 -0.00013 2.19169 A7 2.03113 0.00002 0.00000 0.00007 0.00007 2.03120 A8 1.99581 -0.00000 0.00000 -0.00014 -0.00014 1.99567 A9 2.01479 -0.00000 0.00000 -0.00007 -0.00007 2.01471 A10 1.74967 0.00001 0.00000 0.00059 0.00059 1.75026 A11 2.15500 -0.00000 0.00000 0.00001 0.00001 2.15501 A12 2.04314 0.00001 0.00000 0.00002 0.00002 2.04316 A13 2.08448 -0.00001 0.00000 -0.00003 -0.00003 2.08444 A14 2.09173 0.00001 0.00000 0.00003 0.00003 2.09177 A15 2.11074 -0.00000 0.00000 -0.00004 -0.00004 2.11070 A16 2.08070 -0.00000 0.00000 0.00000 0.00000 2.08070 A17 2.09729 -0.00000 0.00000 -0.00001 -0.00001 2.09728 A18 2.09076 0.00000 0.00000 0.00002 0.00002 2.09078 A19 2.09513 -0.00000 0.00000 -0.00001 -0.00001 2.09512 A20 2.10393 -0.00000 0.00000 -0.00002 -0.00002 2.10391 A21 2.08813 0.00000 0.00000 0.00003 0.00003 2.08817 A22 2.09112 -0.00000 0.00000 -0.00001 -0.00001 2.09111 A23 2.08886 0.00000 0.00000 0.00002 0.00002 2.08888 A24 2.10003 -0.00000 0.00000 -0.00002 -0.00002 2.10001 A25 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A26 2.10002 0.00000 0.00000 0.00001 0.00001 2.10004 A27 2.08586 -0.00000 0.00000 -0.00001 -0.00001 2.08585 A28 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09727 A29 2.04314 0.00001 0.00000 0.00002 0.00002 2.04316 A30 2.15500 -0.00000 0.00000 0.00001 0.00001 2.15501 A31 2.08448 -0.00001 0.00000 -0.00003 -0.00003 2.08444 A32 2.10002 0.00000 0.00000 0.00001 0.00001 2.10004 A33 2.08586 -0.00000 0.00000 -0.00001 -0.00001 2.08585 A34 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09727 A35 2.08886 0.00000 0.00000 0.00002 0.00002 2.08888 A36 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A37 2.10003 -0.00000 0.00000 -0.00002 -0.00002 2.10001 A38 2.10393 -0.00000 0.00000 -0.00002 -0.00002 2.10391 A39 2.09112 -0.00000 0.00000 -0.00001 -0.00001 2.09111 A40 2.08813 0.00000 0.00000 0.00003 0.00003 2.08817 A41 2.09729 -0.00000 0.00000 -0.00001 -0.00001 2.09728 A42 2.09513 -0.00000 0.00000 -0.00001 -0.00001 2.09512 A43 2.09076 0.00000 0.00000 0.00002 0.00002 2.09078 A44 2.09173 0.00001 0.00000 0.00003 0.00003 2.09177 A45 2.11074 -0.00000 0.00000 -0.00004 -0.00004 2.11070 A46 2.08070 -0.00000 0.00000 0.00000 0.00000 2.08070 D1 2.55117 0.00000 0.00000 0.00036 0.00036 2.55153 D2 -0.25506 0.00001 0.00000 0.00082 0.00082 -0.25424 D3 -0.25506 0.00001 0.00000 0.00082 0.00082 -0.25424 D4 -3.06129 0.00001 0.00000 0.00129 0.00129 -3.06000 D5 -2.90807 0.00000 0.00000 0.00101 0.00101 -2.90705 D6 0.19710 -0.00000 0.00000 0.00094 0.00094 0.19804 D7 1.91792 0.00001 0.00000 0.00120 0.00120 1.91912 D8 -1.26010 0.00001 0.00000 0.00113 0.00113 -1.25897 D9 -0.09908 -0.00000 0.00000 0.00058 0.00058 -0.09851 D10 3.00608 -0.00000 0.00000 0.00050 0.00050 3.00659 D11 0.19710 -0.00000 0.00000 0.00094 0.00094 0.19804 D12 -2.90807 0.00000 0.00000 0.00101 0.00101 -2.90705 D13 -1.26010 0.00001 0.00000 0.00113 0.00113 -1.25897 D14 1.91792 0.00001 0.00000 0.00120 0.00120 1.91912 D15 3.00608 -0.00000 0.00000 0.00050 0.00050 3.00659 D16 -0.09908 -0.00000 0.00000 0.00058 0.00058 -0.09851 D17 -3.09633 0.00000 0.00000 0.00007 0.00007 -3.09626 D18 0.05128 -0.00000 0.00000 0.00013 0.00013 0.05141 D19 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D20 -3.12756 -0.00000 0.00000 0.00005 0.00005 -3.12751 D21 3.09513 -0.00000 0.00000 -0.00012 -0.00012 3.09501 D22 -0.03873 -0.00000 0.00000 -0.00010 -0.00010 -0.03883 D23 -0.01157 0.00000 0.00000 -0.00005 -0.00005 -0.01162 D24 3.13775 0.00000 0.00000 -0.00003 -0.00003 3.13772 D25 -0.00138 0.00000 0.00000 0.00004 0.00004 -0.00134 D26 3.13957 0.00000 0.00000 0.00005 0.00005 3.13962 D27 3.13429 0.00000 0.00000 -0.00001 -0.00001 3.13428 D28 -0.00794 0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -0.00186 0.00000 0.00000 -0.00003 -0.00003 -0.00189 D30 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14037 D31 3.14037 0.00000 0.00000 -0.00004 -0.00004 3.14033 D32 -0.00058 0.00000 0.00000 -0.00001 -0.00001 -0.00059 D33 -0.00166 -0.00000 0.00000 -0.00002 -0.00002 -0.00168 D34 3.14085 -0.00000 0.00000 0.00001 0.00001 3.14086 D35 3.13929 -0.00000 0.00000 -0.00005 -0.00005 3.13924 D36 -0.00138 -0.00000 0.00000 -0.00002 -0.00002 -0.00140 D37 0.00839 -0.00000 0.00000 0.00007 0.00007 0.00846 D38 -3.14098 -0.00000 0.00000 0.00005 0.00005 -3.14093 D39 -3.13412 -0.00000 0.00000 0.00003 0.00003 -3.13408 D40 -0.00030 -0.00000 0.00000 0.00001 0.00001 -0.00029 D41 3.09513 -0.00000 0.00000 -0.00012 -0.00012 3.09501 D42 -0.03873 -0.00000 0.00000 -0.00010 -0.00010 -0.03883 D43 -0.01157 0.00000 0.00000 -0.00005 -0.00005 -0.01162 D44 3.13775 0.00000 0.00000 -0.00003 -0.00003 3.13772 D45 -3.09633 0.00000 0.00000 0.00007 0.00007 -3.09626 D46 0.05128 -0.00000 0.00000 0.00013 0.00013 0.05141 D47 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D48 -3.12756 -0.00000 0.00000 0.00005 0.00005 -3.12751 D49 0.00839 -0.00000 0.00000 0.00007 0.00007 0.00846 D50 -3.13412 -0.00000 0.00000 0.00003 0.00003 -3.13408 D51 -3.14098 -0.00000 0.00000 0.00005 0.00005 -3.14093 D52 -0.00030 -0.00000 0.00000 0.00001 0.00001 -0.00029 D53 -0.00166 -0.00000 0.00000 -0.00002 -0.00002 -0.00168 D54 3.13929 -0.00000 0.00000 -0.00005 -0.00005 3.13924 D55 3.14085 -0.00000 0.00000 0.00001 0.00001 3.14086 D56 -0.00138 -0.00000 0.00000 -0.00002 -0.00002 -0.00140 D57 -0.00186 0.00000 0.00000 -0.00003 -0.00003 -0.00189 D58 3.14037 0.00000 0.00000 -0.00004 -0.00004 3.14033 D59 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14037 D60 -0.00058 0.00000 0.00000 -0.00001 -0.00001 -0.00059 D61 -0.00138 0.00000 0.00000 0.00004 0.00004 -0.00134 D62 3.13429 0.00000 0.00000 -0.00001 -0.00001 3.13428 D63 3.13957 0.00000 0.00000 0.00005 0.00005 3.13962 D64 -0.00794 0.00000 0.00000 -0.00000 -0.00000 -0.00794 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004753 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-4.690379D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4596 -DE/DX = 0.0 ! ! R2 R(1,14) 2.2529 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4434 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0846 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4434 -DE/DX = 0.0 ! ! R6 R(2,14) 2.2529 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0846 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4137 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4132 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,6) 1.402 -DE/DX = 0.0 ! ! R13 R(5,12) 1.085 -DE/DX = 0.0 ! ! R14 R(6,7) 1.398 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0858 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0849 -DE/DX = 0.0 ! ! R18 R(8,9) 1.086 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4132 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4137 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3892 -DE/DX = 0.0 ! ! R22 R(17,26) 1.086 -DE/DX = 0.0 ! ! R23 R(18,19) 1.398 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0849 -DE/DX = 0.0 ! ! R25 R(19,20) 1.402 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0858 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3869 -DE/DX = 0.0 ! ! R28 R(20,23) 1.085 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,16) 125.5747 -DE/DX = 0.0 ! ! A2 A(2,1,27) 116.3791 -DE/DX = 0.0 ! ! A3 A(14,1,16) 114.3436 -DE/DX = 0.0 ! ! A4 A(14,1,27) 100.2824 -DE/DX = 0.0 ! ! A5 A(16,1,27) 115.4344 -DE/DX = 0.0 ! ! A6 A(1,2,3) 125.5747 -DE/DX = 0.0 ! ! A7 A(1,2,15) 116.3791 -DE/DX = 0.0 ! ! A8 A(3,2,14) 114.3436 -DE/DX = 0.0 ! ! A9 A(3,2,15) 115.4344 -DE/DX = 0.0 ! ! A10 A(14,2,15) 100.2824 -DE/DX = 0.0 ! ! A11 A(2,3,4) 123.4731 -DE/DX = 0.0 ! ! A12 A(2,3,8) 117.0645 -DE/DX = 0.0 ! ! A13 A(4,3,8) 119.4299 -DE/DX = 0.0 ! ! A14 A(3,4,5) 119.8493 -DE/DX = 0.0 ! ! A15 A(3,4,13) 120.9344 -DE/DX = 0.0 ! ! A16 A(5,4,13) 119.2153 -DE/DX = 0.0 ! ! A17 A(4,5,6) 120.1655 -DE/DX = 0.0 ! ! A18 A(4,5,12) 119.7928 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.0416 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.545 -DE/DX = 0.0 ! ! A21 A(5,6,11) 119.643 -DE/DX = 0.0 ! ! A22 A(7,6,11) 119.8119 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.6842 -DE/DX = 0.0 ! ! A24 A(6,7,10) 120.3218 -DE/DX = 0.0 ! ! A25 A(8,7,10) 119.9939 -DE/DX = 0.0 ! ! A26 A(3,8,7) 120.3231 -DE/DX = 0.0 ! ! A27 A(3,8,9) 119.5105 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.1649 -DE/DX = 0.0 ! ! A29 A(1,16,17) 117.0645 -DE/DX = 0.0 ! ! A30 A(1,16,21) 123.4731 -DE/DX = 0.0 ! ! A31 A(17,16,21) 119.4299 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.3231 -DE/DX = 0.0 ! ! A33 A(16,17,26) 119.5105 -DE/DX = 0.0 ! ! A34 A(18,17,26) 120.1649 -DE/DX = 0.0 ! ! A35 A(17,18,19) 119.6842 -DE/DX = 0.0 ! ! A36 A(17,18,25) 119.9939 -DE/DX = 0.0 ! ! A37 A(19,18,25) 120.3218 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.545 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.8119 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.643 -DE/DX = 0.0 ! ! A41 A(19,20,21) 120.1655 -DE/DX = 0.0 ! ! A42 A(19,20,23) 120.0416 -DE/DX = 0.0 ! ! A43 A(21,20,23) 119.7928 -DE/DX = 0.0 ! ! A44 A(16,21,20) 119.8493 -DE/DX = 0.0 ! ! A45 A(16,21,22) 120.9344 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.2153 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 146.1917 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -14.5667 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -14.5667 -DE/DX = 0.0 ! ! D4 D(27,1,2,15) -175.3251 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -166.5618 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) 11.3468 -DE/DX = 0.0 ! ! D7 D(14,1,16,17) 109.9576 -DE/DX = 0.0 ! ! D8 D(14,1,16,21) -72.1338 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) -5.644 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) 172.2647 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 11.3468 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -166.5618 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -72.1338 -DE/DX = 0.0 ! ! D14 D(14,2,3,8) 109.9576 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 172.2647 -DE/DX = 0.0 ! ! D16 D(15,2,3,8) -5.644 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -177.4027 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 2.9454 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.459 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) -179.1929 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 177.3311 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -2.2251 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.666 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.7779 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0768 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) 179.8871 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) 179.5811 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) -0.455 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.1083 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.93 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) 179.9278 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) -0.0338 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0965 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9582 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.8651 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0802 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.4846 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -179.9621 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.5698 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.0166 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) 177.3311 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) -2.2251 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) -0.666 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) 179.7779 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) -177.4027 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) 2.9454 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) 0.459 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) -179.1929 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.4846 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) -179.5698 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) -179.9621 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) -0.0166 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0965 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.8651 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) 179.9582 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) -0.0802 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1083 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) 179.9278 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) 179.93 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) -0.0338 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) -0.0768 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) 179.5811 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) 179.8871 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) -0.455 -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 0.121377D+01 0.308510D+01 0.102908D+02 x 0.360634D+00 0.916641D+00 0.305759D+01 y -0.115896D+01 -0.294578D+01 -0.982607D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.253423D+03 0.375534D+02 0.417837D+02 aniso 0.197771D+03 0.293066D+02 0.326080D+02 xx 0.274771D+03 0.407168D+02 0.453036D+02 yx 0.334922D+02 0.496304D+01 0.552213D+01 yy 0.177560D+03 0.263116D+02 0.292756D+02 zx 0.817191D+02 0.121095D+02 0.134737D+02 zy 0.254286D+02 0.376813D+01 0.419261D+01 zz 0.307937D+03 0.456316D+02 0.507720D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00553918 0.00250177 0.01151438 6 -0.82550738 2.63260361 0.01151438 6 0.72008566 4.78546170 0.65693203 6 3.37141772 4.65849765 0.95799755 6 4.70606528 6.79552612 1.67987108 6 3.43267349 9.07899281 2.10787819 6 0.81216115 9.23136315 1.80955892 6 -0.53912295 7.10232066 1.07928547 1 -2.57506188 7.20427444 0.84208639 1 -0.16650466 11.00168187 2.14385110 1 4.49323773 10.74158013 2.67457243 1 6.74054267 6.69525463 1.91389670 1 4.38747889 2.91053754 0.62202364 35 -0.40998410 1.31755269 -4.01674447 1 -2.84932493 2.94800776 0.08522174 6 -1.54005386 -2.15035632 0.65693203 6 -0.28084525 -4.46721528 1.07928547 6 -1.63212935 -6.59625777 1.80955892 6 -4.25264169 -6.44388743 2.10787819 6 -5.52603348 -4.16042074 1.67987108 6 -4.19138592 -2.02339227 0.95799755 1 -5.20744709 -0.27543216 0.62202364 1 -7.56051087 -4.06014925 1.91389670 1 -5.31320593 -8.10647475 2.67457243 1 -0.65346354 -8.36657649 2.14385110 1 1.75509368 -4.56916906 0.84208639 1 2.02935673 -0.31290238 0.08522174 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121377D+01 0.308510D+01 0.102908D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121377D+01 0.308510D+01 0.102908D+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 0.253423D+03 0.375534D+02 0.417837D+02 aniso 0.197771D+03 0.293066D+02 0.326080D+02 xx 0.238640D+03 0.353628D+02 0.393464D+02 yx 0.640206D+02 0.948688D+01 0.105556D+02 yy 0.354490D+03 0.525300D+02 0.584475D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.167138D+03 0.247673D+02 0.275573D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09- Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent) \\1,1\C,0.0048584144,-0.0048695283,0.0003931785\C,-0.0012376392,-0.006 766444,1.4599948226\C,1.1691342433,-0.0002742792,2.3047795463\C,2.4765 756579,0.2397115317,1.8237624511\C,3.554818988,0.1751637536,2.69371540 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There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 52 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 25.1 seconds. File lengths (MBytes): RWF= 238 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 07:46:54 2020.