Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515395/Gau-24475.inp" -scrdir="/scratch/webmo-13362/515395/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24476. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C14H12Br(+1) cis-stilbene bromonium cation ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 Br 1 B3 2 A2 3 D1 0 C 2 B4 1 A3 4 D2 0 C 5 B5 2 A4 1 D3 0 C 6 B6 5 A5 2 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 2 A8 1 D7 0 H 10 B10 5 A9 2 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 9 A11 10 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 5 A13 2 D12 0 C 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.47466 B2 1.08811 B3 2.22393 B4 1.44984 B5 1.41128 B6 1.38669 B7 1.40167 B8 1.39603 B9 1.41606 B10 1.08667 B11 1.08512 B12 1.08583 B13 1.0853 B14 1.0807 B15 1.44984 B16 1.41128 B17 1.38669 B18 1.40167 B19 1.39603 B20 1.39008 B21 1.08667 B22 1.08512 B23 1.08583 B24 1.0853 B25 1.0807 B26 1.08811 A1 110.08692 A2 70.63754 A3 134.13223 A4 126.85914 A5 120.2066 A6 120.33387 A7 120.24043 A8 114.40534 A9 119.78737 A10 119.8609 A11 119.95599 A12 119.97259 A13 120.42857 A14 134.13223 A15 126.85914 A16 120.2066 A17 120.33387 A18 120.24043 A19 119.69502 A20 119.51401 A21 120.43395 A22 119.78735 A23 119.68785 A24 120.42857 A25 110.08692 D1 -93.69663 D2 110.29976 D3 -39.50024 D4 176.8106 D5 -0.23219 D6 1.70152 D7 139.93368 D8 2.81146 D9 178.50104 D10 -178.7839 D11 -177.42781 D12 -7.54117 D13 156.00361 D14 39.50024 D15 -176.8106 D16 0.23219 D17 -1.70152 D18 0.25246 D19 -179.11182 D20 -178.58822 D21 179.76455 D22 -178.89961 D23 7.54117 D24 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4747 estimate D2E/DX2 ! ! R2 R(1,4) 2.2239 estimate D2E/DX2 ! ! R3 R(1,16) 1.4498 estimate D2E/DX2 ! ! R4 R(1,27) 1.0881 estimate D2E/DX2 ! ! R5 R(2,3) 1.0881 estimate D2E/DX2 ! ! R6 R(2,4) 2.2239 estimate D2E/DX2 ! ! R7 R(2,5) 1.4498 estimate D2E/DX2 ! ! R8 R(5,6) 1.4113 estimate D2E/DX2 ! ! R9 R(5,10) 1.4161 estimate D2E/DX2 ! ! R10 R(6,7) 1.3867 estimate D2E/DX2 ! ! R11 R(6,15) 1.0807 estimate D2E/DX2 ! ! R12 R(7,8) 1.4017 estimate D2E/DX2 ! ! R13 R(7,14) 1.0853 estimate D2E/DX2 ! ! R14 R(8,9) 1.396 estimate D2E/DX2 ! ! R15 R(8,13) 1.0858 estimate D2E/DX2 ! ! R16 R(9,10) 1.3901 estimate D2E/DX2 ! ! R17 R(9,12) 1.0851 estimate D2E/DX2 ! ! R18 R(10,11) 1.0867 estimate D2E/DX2 ! ! R19 R(16,17) 1.4113 estimate D2E/DX2 ! ! R20 R(16,21) 1.4161 estimate D2E/DX2 ! ! R21 R(17,18) 1.3867 estimate D2E/DX2 ! ! R22 R(17,26) 1.0807 estimate D2E/DX2 ! ! R23 R(18,19) 1.4017 estimate D2E/DX2 ! ! R24 R(18,25) 1.0853 estimate D2E/DX2 ! ! R25 R(19,20) 1.396 estimate D2E/DX2 ! ! R26 R(19,24) 1.0858 estimate D2E/DX2 ! ! R27 R(20,21) 1.3901 estimate D2E/DX2 ! ! R28 R(20,23) 1.0851 estimate D2E/DX2 ! ! R29 R(21,22) 1.0867 estimate D2E/DX2 ! ! A1 A(2,1,16) 134.1322 estimate D2E/DX2 ! ! A2 A(2,1,27) 110.0869 estimate D2E/DX2 ! ! A3 A(4,1,16) 117.7607 estimate D2E/DX2 ! ! A4 A(4,1,27) 99.8456 estimate D2E/DX2 ! ! A5 A(16,1,27) 112.1276 estimate D2E/DX2 ! ! A6 A(1,2,3) 110.0869 estimate D2E/DX2 ! ! A7 A(1,2,5) 134.1322 estimate D2E/DX2 ! ! A8 A(3,2,4) 99.8456 estimate D2E/DX2 ! ! A9 A(3,2,5) 112.1276 estimate D2E/DX2 ! ! A10 A(4,2,5) 117.7607 estimate D2E/DX2 ! ! A11 A(2,5,6) 126.8591 estimate D2E/DX2 ! ! A12 A(2,5,10) 114.4053 estimate D2E/DX2 ! ! A13 A(6,5,10) 118.7332 estimate D2E/DX2 ! ! A14 A(5,6,7) 120.2066 estimate D2E/DX2 ! ! A15 A(5,6,15) 120.4286 estimate D2E/DX2 ! ! A16 A(7,6,15) 119.2237 estimate D2E/DX2 ! ! A17 A(6,7,8) 120.3339 estimate D2E/DX2 ! ! A18 A(6,7,14) 119.6878 estimate D2E/DX2 ! ! A19 A(8,7,14) 119.9726 estimate D2E/DX2 ! ! A20 A(7,8,9) 120.2404 estimate D2E/DX2 ! ! A21 A(7,8,13) 119.7873 estimate D2E/DX2 ! ! A22 A(9,8,13) 119.956 estimate D2E/DX2 ! ! A23 A(8,9,10) 119.695 estimate D2E/DX2 ! ! A24 A(8,9,12) 120.434 estimate D2E/DX2 ! ! A25 A(10,9,12) 119.8609 estimate D2E/DX2 ! ! A26 A(5,10,9) 120.6752 estimate D2E/DX2 ! ! A27 A(5,10,11) 119.7874 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.514 estimate D2E/DX2 ! ! A29 A(1,16,17) 126.8591 estimate D2E/DX2 ! ! A30 A(1,16,21) 114.4053 estimate D2E/DX2 ! ! A31 A(17,16,21) 118.7332 estimate D2E/DX2 ! ! A32 A(16,17,18) 120.2066 estimate D2E/DX2 ! ! A33 A(16,17,26) 120.4286 estimate D2E/DX2 ! ! A34 A(18,17,26) 119.2237 estimate D2E/DX2 ! ! A35 A(17,18,19) 120.3339 estimate D2E/DX2 ! ! A36 A(17,18,25) 119.6878 estimate D2E/DX2 ! ! A37 A(19,18,25) 119.9726 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.2404 estimate D2E/DX2 ! ! A39 A(18,19,24) 119.7873 estimate D2E/DX2 ! ! A40 A(20,19,24) 119.956 estimate D2E/DX2 ! ! A41 A(19,20,21) 119.695 estimate D2E/DX2 ! ! A42 A(19,20,23) 120.434 estimate D2E/DX2 ! ! A43 A(21,20,23) 119.8609 estimate D2E/DX2 ! ! A44 A(16,21,20) 120.6752 estimate D2E/DX2 ! ! A45 A(16,21,22) 119.7874 estimate D2E/DX2 ! ! A46 A(20,21,22) 119.514 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 156.0036 estimate D2E/DX2 ! ! D2 D(16,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(27,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(27,1,2,5) -156.0036 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 39.5002 estimate D2E/DX2 ! ! D6 D(2,1,16,21) -139.9337 estimate D2E/DX2 ! ! D7 D(4,1,16,17) -49.8491 estimate D2E/DX2 ! ! D8 D(4,1,16,21) 130.717 estimate D2E/DX2 ! ! D9 D(27,1,16,17) -164.8498 estimate D2E/DX2 ! ! D10 D(27,1,16,21) 15.7163 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -39.5002 estimate D2E/DX2 ! ! D12 D(1,2,5,10) 139.9337 estimate D2E/DX2 ! ! D13 D(3,2,5,6) 164.8498 estimate D2E/DX2 ! ! D14 D(3,2,5,10) -15.7163 estimate D2E/DX2 ! ! D15 D(4,2,5,6) 49.8491 estimate D2E/DX2 ! ! D16 D(4,2,5,10) -130.717 estimate D2E/DX2 ! ! D17 D(2,5,6,7) 176.8106 estimate D2E/DX2 ! ! D18 D(2,5,6,15) -7.5412 estimate D2E/DX2 ! ! D19 D(10,5,6,7) -2.6015 estimate D2E/DX2 ! ! D20 D(10,5,6,15) 173.0467 estimate D2E/DX2 ! ! D21 D(2,5,10,9) -175.4204 estimate D2E/DX2 ! ! D22 D(2,5,10,11) 2.8115 estimate D2E/DX2 ! ! D23 D(6,5,10,9) 4.0631 estimate D2E/DX2 ! ! D24 D(6,5,10,11) -177.7051 estimate D2E/DX2 ! ! D25 D(5,6,7,8) -0.2322 estimate D2E/DX2 ! ! D26 D(5,6,7,14) 178.8996 estimate D2E/DX2 ! ! D27 D(15,6,7,8) -175.9327 estimate D2E/DX2 ! ! D28 D(15,6,7,14) 3.1991 estimate D2E/DX2 ! ! D29 D(6,7,8,9) 1.7015 estimate D2E/DX2 ! ! D30 D(6,7,8,13) -179.7646 estimate D2E/DX2 ! ! D31 D(14,7,8,9) -177.4278 estimate D2E/DX2 ! ! D32 D(14,7,8,13) 1.1061 estimate D2E/DX2 ! ! D33 D(7,8,9,10) -0.2525 estimate D2E/DX2 ! ! D34 D(7,8,9,12) 178.5882 estimate D2E/DX2 ! ! D35 D(13,8,9,10) -178.7839 estimate D2E/DX2 ! ! D36 D(13,8,9,12) 0.0568 estimate D2E/DX2 ! ! D37 D(8,9,10,5) -2.6516 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 179.1118 estimate D2E/DX2 ! ! D39 D(12,9,10,5) 178.501 estimate D2E/DX2 ! ! D40 D(12,9,10,11) 0.2644 estimate D2E/DX2 ! ! D41 D(1,16,17,18) -176.8106 estimate D2E/DX2 ! ! D42 D(1,16,17,26) 7.5412 estimate D2E/DX2 ! ! D43 D(21,16,17,18) 2.6015 estimate D2E/DX2 ! ! D44 D(21,16,17,26) -173.0467 estimate D2E/DX2 ! ! D45 D(1,16,21,20) 175.4204 estimate D2E/DX2 ! ! D46 D(1,16,21,22) -2.8115 estimate D2E/DX2 ! ! D47 D(17,16,21,20) -4.0631 estimate D2E/DX2 ! ! D48 D(17,16,21,22) 177.7051 estimate D2E/DX2 ! ! D49 D(16,17,18,19) 0.2322 estimate D2E/DX2 ! ! D50 D(16,17,18,25) -178.8996 estimate D2E/DX2 ! ! D51 D(26,17,18,19) 175.9327 estimate D2E/DX2 ! ! D52 D(26,17,18,25) -3.1991 estimate D2E/DX2 ! ! D53 D(17,18,19,20) -1.7015 estimate D2E/DX2 ! ! D54 D(17,18,19,24) 179.7646 estimate D2E/DX2 ! ! D55 D(25,18,19,20) 177.4278 estimate D2E/DX2 ! ! D56 D(25,18,19,24) -1.1061 estimate D2E/DX2 ! ! D57 D(18,19,20,21) 0.2525 estimate D2E/DX2 ! ! D58 D(18,19,20,23) -178.5882 estimate D2E/DX2 ! ! D59 D(24,19,20,21) 178.7839 estimate D2E/DX2 ! ! D60 D(24,19,20,23) -0.0568 estimate D2E/DX2 ! ! D61 D(19,20,21,16) 2.6516 estimate D2E/DX2 ! ! D62 D(19,20,21,22) -179.1118 estimate D2E/DX2 ! ! D63 D(23,20,21,16) -178.501 estimate D2E/DX2 ! ! D64 D(23,20,21,22) -0.2644 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 1.474658 3 1 0 1.021925 0.000000 1.848365 4 35 0 -0.135275 2.093780 0.737329 5 6 0 -0.950660 -0.423189 2.484203 6 6 0 -2.352116 -0.260847 2.448310 7 6 0 -3.140756 -0.779303 3.464262 8 6 0 -2.554228 -1.472525 4.532014 9 6 0 -1.167263 -1.616212 4.599809 10 6 0 -0.368969 -1.072807 3.599931 11 1 0 0.711144 -1.173830 3.663138 12 1 0 -0.708397 -2.132459 5.436717 13 1 0 -3.180543 -1.878126 5.320838 14 1 0 -4.215958 -0.634070 3.437414 15 1 0 -2.815224 0.327023 1.668662 16 6 0 -0.950660 -0.423189 -1.009545 17 6 0 -2.352116 -0.260847 -0.973652 18 6 0 -3.140756 -0.779303 -1.989604 19 6 0 -2.554228 -1.472525 -3.057356 20 6 0 -1.167263 -1.616212 -3.125151 21 6 0 -0.368969 -1.072807 -2.125273 22 1 0 0.711144 -1.173830 -2.188480 23 1 0 -0.708397 -2.132459 -3.962059 24 1 0 -3.180543 -1.878126 -3.846180 25 1 0 -4.215958 -0.634070 -1.962756 26 1 0 -2.815224 0.327023 -0.194004 27 1 0 1.021925 -0.000000 -0.373707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474658 0.000000 3 H 2.112057 1.088112 0.000000 4 Br 2.223931 2.223931 2.637694 0.000000 5 C 2.693345 1.449836 2.115295 3.170419 0.000000 6 C 3.405101 2.559002 3.436878 3.658703 1.411284 7 C 4.740546 3.798709 4.532809 4.972292 2.425666 8 C 5.406622 4.247333 4.707353 5.741907 2.804651 9 C 5.013271 3.706914 3.869771 5.454154 2.438444 10 C 3.774461 2.409116 2.480622 4.275088 1.416057 11 H 3.911800 2.583224 2.183544 4.466997 2.171391 12 H 5.882780 4.554901 4.518592 6.346166 3.420180 13 H 6.477232 5.332571 5.765949 6.786623 3.890465 14 H 5.476510 4.693481 5.510222 5.602107 3.408116 15 H 3.288900 2.840786 3.855250 3.342295 2.168992 16 C 1.449836 2.693345 3.498261 3.170419 3.493748 17 C 2.559002 3.405101 4.406357 3.658703 3.734595 18 C 3.798709 4.740546 5.715351 4.972292 4.993825 19 C 4.247333 5.406622 6.246863 5.741907 5.863566 20 C 3.706914 5.013271 5.669263 5.454154 5.738909 21 C 2.409116 3.774461 4.344571 4.275088 4.691230 22 H 2.583224 3.911800 4.215516 4.466997 5.015877 23 H 4.554901 5.882780 6.426696 6.346166 6.673424 24 H 5.332571 6.477232 7.322291 6.786623 6.867530 25 H 4.693481 5.476510 6.508618 5.602107 5.521059 26 H 2.840786 3.288900 4.359120 3.342295 3.348464 27 H 1.088112 2.112057 2.222072 2.637694 3.498261 6 7 8 9 10 6 C 0.000000 7 C 1.386690 0.000000 8 C 2.418850 1.401666 0.000000 9 C 2.805323 2.425811 1.396035 0.000000 10 C 2.432773 2.790584 2.409131 1.390079 0.000000 11 H 3.419489 3.877156 3.392170 2.145103 1.086666 12 H 3.890414 3.411449 2.158956 1.085120 2.147523 13 H 3.399015 2.157747 1.085830 2.154479 3.393378 14 H 2.142785 1.085298 2.159283 3.407390 3.875336 15 H 1.080699 2.134036 3.391943 3.883756 3.416649 16 C 3.734595 4.993825 5.863566 5.738909 4.691230 17 C 3.421962 4.537161 5.641043 5.856992 5.050724 18 C 4.537161 5.453866 6.584533 6.929319 6.245947 19 C 5.641043 6.584533 7.589370 7.783090 7.018162 20 C 5.856992 6.929319 7.783090 7.724960 6.794063 21 C 5.050724 6.245947 7.018162 6.794063 5.725204 22 H 5.631778 6.851735 7.477761 7.057264 5.889189 23 H 6.877323 7.930804 8.717332 8.589683 7.643413 24 H 6.551526 7.392669 8.411357 8.686577 7.999879 25 H 4.803197 5.534408 6.756211 7.302493 6.777559 26 H 2.746249 3.835732 5.063767 5.428865 4.726271 27 H 4.406357 5.715351 6.246863 5.669263 4.344571 11 12 13 14 15 11 H 0.000000 12 H 2.465695 0.000000 13 H 4.288267 2.487894 0.000000 14 H 4.961716 4.306433 2.483354 0.000000 15 H 4.320389 4.968502 4.281884 2.452395 0.000000 16 C 5.015877 6.673424 6.867530 5.521059 3.348464 17 C 5.631778 6.877323 6.551526 4.803197 2.746249 18 C 6.851735 7.930804 7.392669 5.534408 3.835732 19 C 7.477761 8.717332 8.411357 6.756211 5.063767 20 C 7.057264 8.589683 8.686577 7.302493 5.428865 21 C 5.889189 7.643413 7.999879 6.777559 4.726271 22 H 5.851618 7.815222 8.487115 7.497890 5.437405 23 H 7.815222 9.398776 9.609806 8.324683 6.495598 24 H 8.487115 9.609806 9.167018 7.461267 5.950599 25 H 7.497890 8.324683 7.461267 5.400170 4.009109 26 H 5.437405 6.495598 5.950599 4.009109 1.862666 27 H 4.215516 6.426696 7.322291 6.508618 4.359120 16 17 18 19 20 16 C 0.000000 17 C 1.411284 0.000000 18 C 2.425666 1.386690 0.000000 19 C 2.804651 2.418850 1.401666 0.000000 20 C 2.438444 2.805323 2.425811 1.396035 0.000000 21 C 1.416057 2.432773 2.790584 2.409131 1.390079 22 H 2.171391 3.419489 3.877156 3.392170 2.145103 23 H 3.420180 3.890414 3.411449 2.158956 1.085120 24 H 3.890465 3.399015 2.157747 1.085830 2.154479 25 H 3.408116 2.142785 1.085298 2.159283 3.407390 26 H 2.168992 1.080699 2.134036 3.391943 3.883756 27 H 2.115295 3.436878 4.532809 4.707353 3.869771 21 22 23 24 25 21 C 0.000000 22 H 1.086666 0.000000 23 H 2.147523 2.465695 0.000000 24 H 3.393378 4.288267 2.487894 0.000000 25 H 3.875336 4.961716 4.306433 2.483354 0.000000 26 H 3.416649 4.320389 4.968502 4.281884 2.452395 27 H 2.480622 2.183544 4.518592 5.765949 5.510222 26 27 26 H 0.000000 27 H 3.855250 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734650 0.874380 0.737329 2 6 0 0.734650 0.874380 -0.737329 3 1 0 1.364446 1.679171 -1.111036 4 35 0 2.300185 -0.522515 0.000000 5 6 0 -0.184498 0.386517 -1.746874 6 6 0 -0.920344 -0.817213 -1.710981 7 6 0 -1.814667 -1.118770 -2.726933 8 6 0 -1.999128 -0.229643 -3.794685 9 6 0 -1.257521 0.951177 -3.862480 10 6 0 -0.337601 1.244962 -2.862602 11 1 0 0.248497 2.157835 -2.925809 12 1 0 -1.381287 1.630700 -4.699388 13 1 0 -2.704537 -0.472916 -4.583509 14 1 0 -2.362922 -2.055022 -2.700085 15 1 0 -0.742788 -1.544216 -0.931333 16 6 0 -0.184498 0.386517 1.746874 17 6 0 -0.920344 -0.817213 1.710981 18 6 0 -1.814667 -1.118770 2.726933 19 6 0 -1.999128 -0.229643 3.794685 20 6 0 -1.257521 0.951177 3.862480 21 6 0 -0.337601 1.244962 2.862602 22 1 0 0.248497 2.157835 2.925809 23 1 0 -1.381287 1.630700 4.699388 24 1 0 -2.704537 -0.472916 4.583509 25 1 0 -2.362922 -2.055022 2.700085 26 1 0 -0.742788 -1.544216 0.931333 27 1 0 1.364446 1.679171 1.111036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5730093 0.3279919 0.2455823 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1207.9264358869 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= 4.34D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 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') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') The electronic state 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= 14692107. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2208 2096. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 156. Iteration 1 A^-1*A deviation from orthogonality is 6.63D-15 for 1408 156. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -3112.20230602 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.96528 -61.92692 -56.44723 -56.44405 -56.44293 Alpha occ. eigenvalues -- -10.31639 -10.31608 -10.24463 -10.24463 -10.23000 Alpha occ. eigenvalues -- -10.23000 -10.22786 -10.22785 -10.22380 -10.22380 Alpha occ. eigenvalues -- -10.21735 -10.21735 -10.21616 -10.21616 -8.63734 Alpha occ. eigenvalues -- -6.59096 -6.57994 -6.57636 -2.70665 -2.70440 Alpha occ. eigenvalues -- -2.70153 -2.69277 -2.69257 -0.92038 -0.89070 Alpha occ. eigenvalues -- -0.87106 -0.80387 -0.79339 -0.77866 -0.77570 Alpha occ. eigenvalues -- -0.74260 -0.68800 -0.64274 -0.63681 -0.63190 Alpha occ. eigenvalues -- -0.59205 -0.56081 -0.53613 -0.52490 -0.50738 Alpha occ. eigenvalues -- -0.48781 -0.47149 -0.46642 -0.45651 -0.45226 Alpha occ. eigenvalues -- -0.44626 -0.44485 -0.43251 -0.40159 -0.38442 Alpha occ. eigenvalues -- -0.38240 -0.37875 -0.37399 -0.37000 -0.35196 Alpha occ. eigenvalues -- -0.33103 -0.28715 -0.28322 -0.27883 -0.27861 Alpha virt. eigenvalues -- -0.13819 -0.10620 -0.03260 -0.02431 -0.01655 Alpha virt. eigenvalues -- -0.00482 0.04710 0.07667 0.09105 0.11573 Alpha virt. eigenvalues -- 0.12268 0.12396 0.13031 0.14528 0.15890 Alpha virt. eigenvalues -- 0.16249 0.16465 0.17943 0.19249 0.19479 Alpha virt. eigenvalues -- 0.21120 0.24415 0.24777 0.26845 0.27589 Alpha virt. eigenvalues -- 0.28354 0.28967 0.30049 0.30372 0.31430 Alpha virt. eigenvalues -- 0.34069 0.38192 0.39272 0.39925 0.41452 Alpha virt. eigenvalues -- 0.41679 0.42938 0.44042 0.45359 0.46173 Alpha virt. eigenvalues -- 0.46533 0.49516 0.50428 0.51041 0.51416 Alpha virt. eigenvalues -- 0.52116 0.52542 0.52695 0.53663 0.54047 Alpha virt. eigenvalues -- 0.54570 0.56365 0.56883 0.57365 0.57922 Alpha virt. eigenvalues -- 0.58535 0.59125 0.59367 0.59619 0.59624 Alpha virt. eigenvalues -- 0.60229 0.61281 0.63602 0.64858 0.65498 Alpha virt. eigenvalues -- 0.67084 0.70373 0.70510 0.74063 0.78244 Alpha virt. eigenvalues -- 0.79231 0.80748 0.80952 0.81189 0.82097 Alpha virt. eigenvalues -- 0.82793 0.82909 0.83356 0.83773 0.84878 Alpha virt. eigenvalues -- 0.86842 0.88338 0.88624 0.90393 0.92234 Alpha virt. eigenvalues -- 0.92498 0.93311 0.93741 0.95865 0.96692 Alpha virt. eigenvalues -- 0.97689 1.00376 1.02513 1.04650 1.07858 Alpha virt. eigenvalues -- 1.08317 1.10272 1.10863 1.12751 1.14994 Alpha virt. eigenvalues -- 1.18288 1.18757 1.22543 1.22723 1.25968 Alpha virt. eigenvalues -- 1.34883 1.37416 1.38295 1.38923 1.39094 Alpha virt. eigenvalues -- 1.40503 1.40671 1.43121 1.44520 1.45630 Alpha virt. eigenvalues -- 1.46547 1.46572 1.46837 1.47739 1.49959 Alpha virt. eigenvalues -- 1.50617 1.52804 1.58320 1.60429 1.68555 Alpha virt. eigenvalues -- 1.74233 1.75803 1.78737 1.79794 1.81588 Alpha virt. eigenvalues -- 1.83836 1.85152 1.86998 1.88716 1.89282 Alpha virt. eigenvalues -- 1.90385 1.94459 1.94774 1.97008 1.98388 Alpha virt. eigenvalues -- 2.00101 2.01654 2.03024 2.07629 2.10765 Alpha virt. eigenvalues -- 2.11404 2.11453 2.12643 2.13536 2.15372 Alpha virt. eigenvalues -- 2.17653 2.21108 2.21853 2.24696 2.25687 Alpha virt. eigenvalues -- 2.27420 2.28330 2.28411 2.33581 2.35449 Alpha virt. eigenvalues -- 2.38991 2.48803 2.52384 2.55672 2.55815 Alpha virt. eigenvalues -- 2.56867 2.61597 2.62008 2.65953 2.67797 Alpha virt. eigenvalues -- 2.69981 2.71092 2.71118 2.72728 2.73449 Alpha virt. eigenvalues -- 2.73601 2.81182 2.83183 2.97063 3.01715 Alpha virt. eigenvalues -- 3.17447 3.36513 3.38916 4.03345 4.05965 Alpha virt. eigenvalues -- 4.07157 4.08643 4.09039 4.10565 4.16981 Alpha virt. eigenvalues -- 4.28983 4.29224 4.31037 4.36333 4.47251 Alpha virt. eigenvalues -- 4.65690 4.71007 8.60288 73.66536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.339518 0.216181 -0.041347 0.080461 -0.026143 -0.005855 2 C 0.216181 5.339518 0.361692 0.080461 0.366961 -0.060491 3 H -0.041347 0.361692 0.446498 -0.011434 -0.029576 0.004142 4 Br 0.080461 0.080461 -0.011434 34.864911 -0.030664 0.000075 5 C -0.026143 0.366961 -0.029576 -0.030664 4.657384 0.518221 6 C -0.005855 -0.060491 0.004142 0.000075 0.518221 4.971884 7 C -0.000024 0.007273 -0.000123 0.000156 -0.012168 0.528224 8 C 0.000018 0.000402 0.000003 0.000013 -0.031912 -0.036776 9 C -0.000227 0.006108 0.000422 0.000002 -0.022911 -0.041558 10 C 0.004683 -0.031418 -0.004923 -0.000821 0.493732 -0.045567 11 H 0.000377 -0.007414 0.007148 -0.000023 -0.047138 0.004512 12 H 0.000002 -0.000179 -0.000017 0.000001 0.003499 0.000646 13 H -0.000000 0.000002 -0.000000 -0.000000 0.000520 0.004767 14 H 0.000000 -0.000181 0.000002 -0.000002 0.003077 -0.034984 15 H 0.002148 -0.009833 -0.000025 0.001936 -0.045384 0.354382 16 C 0.366961 -0.026143 0.002395 -0.030664 -0.000193 0.000198 17 C -0.060491 -0.005855 -0.000029 0.000075 0.000198 -0.002813 18 C 0.007273 -0.000024 0.000002 0.000156 -0.000021 0.000155 19 C 0.000402 0.000018 0.000000 0.000013 0.000000 -0.000006 20 C 0.006108 -0.000227 0.000001 0.000002 0.000004 -0.000001 21 C -0.031418 0.004683 -0.000064 -0.000821 -0.000097 -0.000004 22 H -0.007414 0.000377 -0.000017 -0.000023 0.000007 0.000000 23 H -0.000179 0.000002 -0.000000 0.000001 -0.000000 0.000000 24 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 H -0.000181 0.000000 -0.000000 -0.000002 -0.000000 0.000012 26 H -0.009833 0.002148 -0.000004 0.001936 -0.001304 -0.000210 27 H 0.361692 -0.041347 -0.006086 -0.011434 0.002395 -0.000029 7 8 9 10 11 12 1 C -0.000024 0.000018 -0.000227 0.004683 0.000377 0.000002 2 C 0.007273 0.000402 0.006108 -0.031418 -0.007414 -0.000179 3 H -0.000123 0.000003 0.000422 -0.004923 0.007148 -0.000017 4 Br 0.000156 0.000013 0.000002 -0.000821 -0.000023 0.000001 5 C -0.012168 -0.031912 -0.022911 0.493732 -0.047138 0.003499 6 C 0.528224 -0.036776 -0.041558 -0.045567 0.004512 0.000646 7 C 4.862055 0.529767 -0.026532 -0.044898 0.000249 0.004089 8 C 0.529767 4.850245 0.537341 -0.034290 0.004313 -0.038305 9 C -0.026532 0.537341 4.862448 0.521683 -0.033850 0.365585 10 C -0.044898 -0.034290 0.521683 4.975080 0.362054 -0.036216 11 H 0.000249 0.004313 -0.033850 0.362054 0.523786 -0.004780 12 H 0.004089 -0.038305 0.365585 -0.036216 -0.004780 0.530450 13 H -0.039166 0.364433 -0.039546 0.004675 -0.000147 -0.004763 14 H 0.364774 -0.038018 0.004087 0.000719 0.000014 -0.000145 15 H -0.034924 0.004444 0.000271 0.004732 -0.000130 0.000014 16 C -0.000021 0.000000 0.000004 -0.000097 0.000007 -0.000000 17 C 0.000155 -0.000006 -0.000001 -0.000004 0.000000 0.000000 18 C -0.000014 0.000000 0.000000 0.000001 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 C 0.000001 -0.000000 0.000000 -0.000005 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 26 H 0.000483 -0.000006 0.000001 -0.000043 -0.000000 0.000000 27 H 0.000002 0.000000 0.000001 -0.000064 -0.000017 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.002148 0.366961 -0.060491 0.007273 2 C 0.000002 -0.000181 -0.009833 -0.026143 -0.005855 -0.000024 3 H -0.000000 0.000002 -0.000025 0.002395 -0.000029 0.000002 4 Br -0.000000 -0.000002 0.001936 -0.030664 0.000075 0.000156 5 C 0.000520 0.003077 -0.045384 -0.000193 0.000198 -0.000021 6 C 0.004767 -0.034984 0.354382 0.000198 -0.002813 0.000155 7 C -0.039166 0.364774 -0.034924 -0.000021 0.000155 -0.000014 8 C 0.364433 -0.038018 0.004444 0.000000 -0.000006 0.000000 9 C -0.039546 0.004087 0.000271 0.000004 -0.000001 0.000000 10 C 0.004675 0.000719 0.004732 -0.000097 -0.000004 0.000001 11 H -0.000147 0.000014 -0.000130 0.000007 0.000000 -0.000000 12 H -0.004763 -0.000145 0.000014 -0.000000 0.000000 0.000000 13 H 0.532344 -0.004697 -0.000154 0.000000 0.000000 -0.000000 14 H -0.004697 0.529930 -0.004757 -0.000000 0.000012 -0.000000 15 H -0.000154 -0.004757 0.540706 -0.001304 -0.000210 0.000483 16 C 0.000000 -0.000000 -0.001304 4.657384 0.518221 -0.012168 17 C 0.000000 0.000012 -0.000210 0.518221 4.971884 0.528224 18 C -0.000000 -0.000000 0.000483 -0.012168 0.528224 4.862055 19 C 0.000000 0.000000 -0.000006 -0.031912 -0.036776 0.529767 20 C -0.000000 0.000000 0.000001 -0.022911 -0.041558 -0.026532 21 C 0.000000 0.000000 -0.000043 0.493732 -0.045567 -0.044898 22 H -0.000000 -0.000000 -0.000000 -0.047138 0.004512 0.000249 23 H -0.000000 0.000000 0.000000 0.003499 0.000646 0.004089 24 H -0.000000 -0.000000 -0.000000 0.000520 0.004767 -0.039166 25 H -0.000000 -0.000000 0.000001 0.003077 -0.034984 0.364774 26 H -0.000000 0.000001 0.006390 -0.045384 0.354382 -0.034924 27 H 0.000000 -0.000000 -0.000004 -0.029576 0.004142 -0.000123 19 20 21 22 23 24 1 C 0.000402 0.006108 -0.031418 -0.007414 -0.000179 0.000002 2 C 0.000018 -0.000227 0.004683 0.000377 0.000002 -0.000000 3 H 0.000000 0.000001 -0.000064 -0.000017 -0.000000 0.000000 4 Br 0.000013 0.000002 -0.000821 -0.000023 0.000001 -0.000000 5 C 0.000000 0.000004 -0.000097 0.000007 -0.000000 0.000000 6 C -0.000006 -0.000001 -0.000004 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000005 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000006 0.000001 -0.000043 -0.000000 0.000000 -0.000000 16 C -0.031912 -0.022911 0.493732 -0.047138 0.003499 0.000520 17 C -0.036776 -0.041558 -0.045567 0.004512 0.000646 0.004767 18 C 0.529767 -0.026532 -0.044898 0.000249 0.004089 -0.039166 19 C 4.850245 0.537341 -0.034290 0.004313 -0.038305 0.364433 20 C 0.537341 4.862448 0.521683 -0.033850 0.365585 -0.039546 21 C -0.034290 0.521683 4.975080 0.362054 -0.036216 0.004675 22 H 0.004313 -0.033850 0.362054 0.523786 -0.004780 -0.000147 23 H -0.038305 0.365585 -0.036216 -0.004780 0.530450 -0.004763 24 H 0.364433 -0.039546 0.004675 -0.000147 -0.004763 0.532344 25 H -0.038018 0.004087 0.000719 0.000014 -0.000145 -0.004697 26 H 0.004444 0.000271 0.004732 -0.000130 0.000014 -0.000154 27 H 0.000003 0.000422 -0.004923 0.007148 -0.000017 -0.000000 25 26 27 1 C -0.000181 -0.009833 0.361692 2 C 0.000000 0.002148 -0.041347 3 H -0.000000 -0.000004 -0.006086 4 Br -0.000002 0.001936 -0.011434 5 C -0.000000 -0.001304 0.002395 6 C 0.000012 -0.000210 -0.000029 7 C -0.000000 0.000483 0.000002 8 C 0.000000 -0.000006 0.000000 9 C 0.000000 0.000001 0.000001 10 C 0.000000 -0.000043 -0.000064 11 H -0.000000 -0.000000 -0.000017 12 H 0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 14 H -0.000000 0.000001 -0.000000 15 H 0.000001 0.006390 -0.000004 16 C 0.003077 -0.045384 -0.029576 17 C -0.034984 0.354382 0.004142 18 C 0.364774 -0.034924 -0.000123 19 C -0.038018 0.004444 0.000003 20 C 0.004087 0.000271 0.000422 21 C 0.000719 0.004732 -0.004923 22 H 0.000014 -0.000130 0.007148 23 H -0.000145 0.000014 -0.000017 24 H -0.004697 -0.000154 -0.000000 25 H 0.529930 -0.004757 0.000002 26 H -0.004757 0.540706 -0.000025 27 H 0.000002 -0.000025 0.446498 Mulliken charges: 1 1 C -0.202717 2 C -0.202717 3 H 0.271338 4 Br 0.055685 5 C 0.201512 6 C -0.158927 7 C -0.139359 8 C -0.111667 9 C -0.133327 10 C -0.169013 11 H 0.191037 12 H 0.180118 13 H 0.181731 14 H 0.180168 15 H 0.181265 16 C 0.201512 17 C -0.158927 18 C -0.139359 19 C -0.111667 20 C -0.133327 21 C -0.169013 22 H 0.191037 23 H 0.180118 24 H 0.181731 25 H 0.180168 26 H 0.181265 27 H 0.271338 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068621 2 C 0.068621 4 Br 0.055685 5 C 0.201512 6 C 0.022338 7 C 0.040808 8 C 0.070064 9 C 0.046791 10 C 0.022024 16 C 0.201512 17 C 0.022338 18 C 0.040808 19 C 0.070064 20 C 0.046791 21 C 0.022024 Electronic spatial extent (au): = 4422.0588 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1450 Y= 2.4691 Z= 0.0000 Tot= 2.7216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.6180 YY= -80.9701 ZZ= -58.1029 XY= 8.5043 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3877 YY= -6.7397 ZZ= 16.1274 XY= 8.5043 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.0116 YYY= -7.7550 ZZZ= 0.0000 XYY= 24.1541 XXY= -21.9679 XXZ= -0.0000 XZZ= -54.6038 YZZ= 27.1222 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1353.0731 YYYY= -525.8120 ZZZZ= -2998.2944 XXXY= -13.0634 XXXZ= -0.0000 YYYX= 0.7215 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -292.4054 XXZZ= -663.0987 YYZZ= -604.9110 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 17.9440 N-N= 1.207926435887D+03 E-N=-9.779388673723D+03 KE= 3.091084128533D+03 Symmetry A' KE= 2.448089531066D+03 Symmetry A" KE= 6.429945974669D+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 0.002394681 0.000476629 0.001244585 2 6 0.002394681 0.000476629 -0.001244585 3 1 -0.000631020 0.000253451 -0.000739878 4 35 -0.000473404 -0.001655152 0.000000000 5 6 -0.001865828 -0.000360159 0.001513432 6 6 0.001131525 0.000667672 -0.000779220 7 6 -0.000382791 -0.000455115 0.000978095 8 6 -0.000259149 0.000134269 -0.000090412 9 6 -0.000793317 0.000041781 0.000105416 10 6 0.001077266 0.000196404 -0.000968043 11 1 -0.000530649 0.000141781 -0.000396346 12 1 0.000057931 0.000055061 -0.000121903 13 1 0.000012129 -0.000004541 -0.000088048 14 1 0.000157982 -0.000022722 -0.000222511 15 1 -0.000132056 -0.000296936 0.000071196 16 6 -0.001865828 -0.000360159 -0.001513432 17 6 0.001131525 0.000667672 0.000779220 18 6 -0.000382791 -0.000455115 -0.000978095 19 6 -0.000259149 0.000134269 0.000090412 20 6 -0.000793317 0.000041781 -0.000105416 21 6 0.001077266 0.000196404 0.000968043 22 1 -0.000530649 0.000141781 0.000396346 23 1 0.000057931 0.000055061 0.000121903 24 1 0.000012129 -0.000004541 0.000088048 25 1 0.000157982 -0.000022722 0.000222511 26 1 -0.000132056 -0.000296936 -0.000071196 27 1 -0.000631020 0.000253451 0.000739878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394681 RMS 0.000755112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876930 RMS 0.000433094 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 --- 0.01430 0.01430 0.01729 0.01729 0.01945 Eigenvalues --- 0.01945 0.02043 0.02043 0.02094 0.02094 Eigenvalues --- 0.02104 0.02104 0.02142 0.02142 0.02151 Eigenvalues --- 0.02151 0.02182 0.02182 0.02190 0.02190 Eigenvalues --- 0.02827 0.03285 0.03620 0.08403 0.09177 Eigenvalues --- 0.12466 0.15563 0.15684 0.15956 0.15956 Eigenvalues --- 0.15992 0.15992 0.15995 0.15995 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.19792 0.21922 Eigenvalues --- 0.21989 0.21989 0.22000 0.22000 0.23453 Eigenvalues --- 0.23453 0.24999 0.24999 0.34654 0.35032 Eigenvalues --- 0.35032 0.35201 0.35201 0.35299 0.35299 Eigenvalues --- 0.35362 0.35362 0.35383 0.35383 0.35910 Eigenvalues --- 0.35910 0.38266 0.38266 0.40449 0.40449 Eigenvalues --- 0.41615 0.41615 0.44334 0.44334 0.45097 Eigenvalues --- 0.45097 0.46398 0.46398 0.47642 0.47642 RFO step: Lambda=-1.42002161D-04 EMin= 1.42952093D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02176574 RMS(Int)= 0.00005053 Iteration 2 RMS(Cart)= 0.00013397 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78670 -0.00188 0.00000 -0.00440 -0.00438 2.78232 R2 4.20262 -0.00080 0.00000 -0.01064 -0.01065 4.19197 R3 2.73979 0.00097 0.00000 0.00254 0.00254 2.74234 R4 2.05623 -0.00085 0.00000 -0.00242 -0.00242 2.05382 R5 2.05623 -0.00085 0.00000 -0.00242 -0.00242 2.05382 R6 4.20262 -0.00080 0.00000 -0.01064 -0.01065 4.19197 R7 2.73979 0.00097 0.00000 0.00254 0.00254 2.74234 R8 2.66694 -0.00057 0.00000 -0.00136 -0.00136 2.66558 R9 2.67596 -0.00118 0.00000 -0.00278 -0.00277 2.67319 R10 2.62046 0.00058 0.00000 0.00121 0.00121 2.62167 R11 2.04223 -0.00016 0.00000 -0.00044 -0.00044 2.04179 R12 2.64876 -0.00049 0.00000 -0.00104 -0.00104 2.64773 R13 2.05092 -0.00015 0.00000 -0.00044 -0.00044 2.05048 R14 2.63812 0.00005 0.00000 0.00016 0.00016 2.63828 R15 2.05192 -0.00007 0.00000 -0.00020 -0.00020 2.05173 R16 2.62687 0.00061 0.00000 0.00130 0.00130 2.62817 R17 2.05058 -0.00010 0.00000 -0.00027 -0.00027 2.05031 R18 2.05350 -0.00056 0.00000 -0.00160 -0.00160 2.05190 R19 2.66694 -0.00057 0.00000 -0.00136 -0.00136 2.66558 R20 2.67596 -0.00118 0.00000 -0.00278 -0.00277 2.67319 R21 2.62046 0.00058 0.00000 0.00121 0.00121 2.62167 R22 2.04223 -0.00016 0.00000 -0.00044 -0.00044 2.04179 R23 2.64876 -0.00049 0.00000 -0.00104 -0.00104 2.64773 R24 2.05092 -0.00015 0.00000 -0.00044 -0.00044 2.05048 R25 2.63812 0.00005 0.00000 0.00016 0.00016 2.63828 R26 2.05192 -0.00007 0.00000 -0.00020 -0.00020 2.05173 R27 2.62687 0.00061 0.00000 0.00130 0.00130 2.62817 R28 2.05058 -0.00010 0.00000 -0.00027 -0.00027 2.05031 R29 2.05350 -0.00056 0.00000 -0.00160 -0.00160 2.05190 A1 2.34105 -0.00136 0.00000 -0.00724 -0.00726 2.33379 A2 1.92138 0.00019 0.00000 0.00085 0.00085 1.92223 A3 2.05531 -0.00044 0.00000 -0.00505 -0.00509 2.05022 A4 1.74263 0.00005 0.00000 0.00060 0.00061 1.74324 A5 1.95700 0.00118 0.00000 0.00785 0.00786 1.96486 A6 1.92138 0.00019 0.00000 0.00085 0.00085 1.92223 A7 2.34105 -0.00136 0.00000 -0.00724 -0.00726 2.33379 A8 1.74263 0.00005 0.00000 0.00060 0.00061 1.74324 A9 1.95700 0.00118 0.00000 0.00785 0.00786 1.96486 A10 2.05531 -0.00044 0.00000 -0.00505 -0.00509 2.05022 A11 2.21411 -0.00043 0.00000 -0.00169 -0.00170 2.21241 A12 1.99675 -0.00004 0.00000 -0.00012 -0.00013 1.99662 A13 2.07229 0.00047 0.00000 0.00176 0.00176 2.07404 A14 2.09800 -0.00000 0.00000 0.00002 0.00001 2.09801 A15 2.10188 0.00020 0.00000 0.00146 0.00145 2.10333 A16 2.08085 -0.00019 0.00000 -0.00103 -0.00104 2.07981 A17 2.10022 -0.00013 0.00000 -0.00046 -0.00046 2.09976 A18 2.08895 -0.00013 0.00000 -0.00099 -0.00099 2.08795 A19 2.09392 0.00026 0.00000 0.00150 0.00149 2.09541 A20 2.09859 -0.00022 0.00000 -0.00071 -0.00071 2.09788 A21 2.09068 0.00008 0.00000 0.00021 0.00021 2.09089 A22 2.09363 0.00014 0.00000 0.00059 0.00059 2.09421 A23 2.08907 0.00027 0.00000 0.00142 0.00142 2.09049 A24 2.10197 -0.00002 0.00000 0.00002 0.00002 2.10199 A25 2.09197 -0.00025 0.00000 -0.00140 -0.00140 2.09057 A26 2.10618 -0.00039 0.00000 -0.00179 -0.00179 2.10439 A27 2.09068 -0.00018 0.00000 -0.00144 -0.00144 2.08924 A28 2.08591 0.00057 0.00000 0.00320 0.00320 2.08912 A29 2.21411 -0.00043 0.00000 -0.00169 -0.00170 2.21241 A30 1.99675 -0.00004 0.00000 -0.00012 -0.00013 1.99662 A31 2.07229 0.00047 0.00000 0.00176 0.00176 2.07404 A32 2.09800 -0.00000 0.00000 0.00002 0.00001 2.09801 A33 2.10188 0.00020 0.00000 0.00146 0.00145 2.10333 A34 2.08085 -0.00019 0.00000 -0.00103 -0.00104 2.07981 A35 2.10022 -0.00013 0.00000 -0.00046 -0.00046 2.09976 A36 2.08895 -0.00013 0.00000 -0.00099 -0.00099 2.08795 A37 2.09392 0.00026 0.00000 0.00150 0.00149 2.09541 A38 2.09859 -0.00022 0.00000 -0.00071 -0.00071 2.09788 A39 2.09068 0.00008 0.00000 0.00021 0.00021 2.09089 A40 2.09363 0.00014 0.00000 0.00059 0.00059 2.09421 A41 2.08907 0.00027 0.00000 0.00142 0.00142 2.09049 A42 2.10197 -0.00002 0.00000 0.00002 0.00002 2.10199 A43 2.09197 -0.00025 0.00000 -0.00140 -0.00140 2.09057 A44 2.10618 -0.00039 0.00000 -0.00179 -0.00179 2.10439 A45 2.09068 -0.00018 0.00000 -0.00144 -0.00144 2.08924 A46 2.08591 0.00057 0.00000 0.00320 0.00320 2.08912 D1 2.72278 0.00038 0.00000 0.00695 0.00693 2.72971 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.72278 -0.00038 0.00000 -0.00695 -0.00693 -2.72971 D5 0.68941 -0.00036 0.00000 -0.00451 -0.00449 0.68492 D6 -2.44230 -0.00025 0.00000 0.00223 0.00225 -2.44005 D7 -0.87003 0.00051 0.00000 0.00459 0.00456 -0.86547 D8 2.28144 0.00062 0.00000 0.01133 0.01130 2.29274 D9 -2.87717 -0.00016 0.00000 0.00125 0.00126 -2.87591 D10 0.27430 -0.00004 0.00000 0.00799 0.00800 0.28230 D11 -0.68941 0.00036 0.00000 0.00451 0.00449 -0.68492 D12 2.44230 0.00025 0.00000 -0.00223 -0.00225 2.44005 D13 2.87717 0.00016 0.00000 -0.00125 -0.00126 2.87591 D14 -0.27430 0.00004 0.00000 -0.00799 -0.00800 -0.28230 D15 0.87003 -0.00051 0.00000 -0.00459 -0.00456 0.86547 D16 -2.28144 -0.00062 0.00000 -0.01133 -0.01130 -2.29274 D17 3.08593 -0.00010 0.00000 -0.00518 -0.00517 3.08075 D18 -0.13162 0.00004 0.00000 0.00169 0.00169 -0.12992 D19 -0.04540 0.00002 0.00000 0.00184 0.00184 -0.04356 D20 3.02023 0.00016 0.00000 0.00870 0.00871 3.02895 D21 -3.06166 0.00003 0.00000 0.00232 0.00233 -3.05934 D22 0.04907 0.00002 0.00000 0.00129 0.00129 0.05036 D23 0.07091 -0.00007 0.00000 -0.00385 -0.00385 0.06706 D24 -3.10154 -0.00009 0.00000 -0.00489 -0.00489 -3.10643 D25 -0.00405 0.00002 0.00000 0.00106 0.00107 -0.00299 D26 3.12239 0.00010 0.00000 0.00453 0.00453 3.12692 D27 -3.07060 -0.00014 0.00000 -0.00583 -0.00582 -3.07642 D28 0.05584 -0.00006 0.00000 -0.00236 -0.00235 0.05348 D29 0.02970 -0.00005 0.00000 -0.00224 -0.00224 0.02745 D30 -3.13748 0.00003 0.00000 0.00154 0.00154 -3.13594 D31 -3.09670 -0.00013 0.00000 -0.00570 -0.00570 -3.10240 D32 0.01931 -0.00004 0.00000 -0.00192 -0.00192 0.01739 D33 -0.00441 0.00001 0.00000 0.00031 0.00030 -0.00410 D34 3.11695 0.00006 0.00000 0.00301 0.00301 3.11996 D35 -3.12037 -0.00008 0.00000 -0.00348 -0.00348 -3.12385 D36 0.00099 -0.00002 0.00000 -0.00078 -0.00077 0.00022 D37 -0.04628 0.00006 0.00000 0.00279 0.00279 -0.04349 D38 3.12609 0.00009 0.00000 0.00390 0.00390 3.12999 D39 3.11543 0.00000 0.00000 0.00008 0.00008 3.11552 D40 0.00462 0.00003 0.00000 0.00120 0.00120 0.00581 D41 -3.08593 0.00010 0.00000 0.00518 0.00517 -3.08075 D42 0.13162 -0.00004 0.00000 -0.00169 -0.00169 0.12992 D43 0.04540 -0.00002 0.00000 -0.00184 -0.00184 0.04356 D44 -3.02023 -0.00016 0.00000 -0.00870 -0.00871 -3.02895 D45 3.06166 -0.00003 0.00000 -0.00232 -0.00233 3.05934 D46 -0.04907 -0.00002 0.00000 -0.00129 -0.00129 -0.05036 D47 -0.07091 0.00007 0.00000 0.00385 0.00385 -0.06706 D48 3.10154 0.00009 0.00000 0.00489 0.00489 3.10643 D49 0.00405 -0.00002 0.00000 -0.00106 -0.00107 0.00299 D50 -3.12239 -0.00010 0.00000 -0.00453 -0.00453 -3.12692 D51 3.07060 0.00014 0.00000 0.00583 0.00582 3.07642 D52 -0.05584 0.00006 0.00000 0.00236 0.00235 -0.05348 D53 -0.02970 0.00005 0.00000 0.00224 0.00224 -0.02745 D54 3.13748 -0.00003 0.00000 -0.00154 -0.00154 3.13594 D55 3.09670 0.00013 0.00000 0.00570 0.00570 3.10240 D56 -0.01931 0.00004 0.00000 0.00192 0.00192 -0.01739 D57 0.00441 -0.00001 0.00000 -0.00031 -0.00030 0.00410 D58 -3.11695 -0.00006 0.00000 -0.00301 -0.00301 -3.11996 D59 3.12037 0.00008 0.00000 0.00348 0.00348 3.12385 D60 -0.00099 0.00002 0.00000 0.00078 0.00077 -0.00022 D61 0.04628 -0.00006 0.00000 -0.00279 -0.00279 0.04349 D62 -3.12609 -0.00009 0.00000 -0.00390 -0.00390 -3.12999 D63 -3.11543 -0.00000 0.00000 -0.00008 -0.00008 -3.11552 D64 -0.00462 -0.00003 0.00000 -0.00120 -0.00120 -0.00581 Item Value Threshold Converged? Maximum Force 0.001877 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.083907 0.001800 NO RMS Displacement 0.021856 0.001200 NO Predicted change in Energy=-7.094593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015297 0.009502 0.001159 2 6 0 0.015297 0.009502 1.473499 3 1 0 1.035681 0.016081 1.847639 4 35 0 -0.133659 2.096774 0.737329 5 6 0 -0.943132 -0.416588 2.476390 6 6 0 -2.343770 -0.256928 2.427244 7 6 0 -3.141900 -0.782250 3.433081 8 6 0 -2.564265 -1.478165 4.503208 9 6 0 -1.177590 -1.619798 4.582076 10 6 0 -0.369878 -1.071634 3.591448 11 1 0 0.709024 -1.173201 3.659711 12 1 0 -0.725058 -2.140592 5.419430 13 1 0 -3.197121 -1.890406 5.283177 14 1 0 -4.217135 -0.642121 3.393012 15 1 0 -2.802006 0.328259 1.643032 16 6 0 -0.943132 -0.416588 -1.001732 17 6 0 -2.343770 -0.256928 -0.952586 18 6 0 -3.141900 -0.782250 -1.958423 19 6 0 -2.564265 -1.478165 -3.028550 20 6 0 -1.177590 -1.619798 -3.107418 21 6 0 -0.369878 -1.071634 -2.116790 22 1 0 0.709024 -1.173201 -2.185053 23 1 0 -0.725058 -2.140592 -3.944772 24 1 0 -3.197121 -1.890406 -3.808519 25 1 0 -4.217135 -0.642121 -1.918354 26 1 0 -2.802006 0.328259 -0.168374 27 1 0 1.035681 0.016081 -0.372981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472340 0.000000 3 H 2.109671 1.086833 0.000000 4 Br 2.218297 2.218297 2.632380 0.000000 5 C 2.688290 1.451182 2.120903 3.161735 0.000000 6 C 3.394418 2.558479 3.439646 3.644217 1.410565 7 C 4.729995 3.799306 4.539069 4.960381 2.425603 8 C 5.397753 4.248109 4.716400 5.733226 2.804106 9 C 5.006236 3.706865 3.879667 5.448374 2.436514 10 C 3.769269 2.408926 2.489898 4.270902 1.414589 11 H 3.907050 2.580613 2.191963 4.465777 2.168485 12 H 5.876112 4.554273 4.528702 6.342483 3.417782 13 H 6.467534 5.333191 5.775312 6.778432 3.889815 14 H 5.462853 4.692827 5.514842 5.588289 3.407368 15 H 3.276363 2.840343 3.855796 3.326863 2.169031 16 C 1.451182 2.688290 3.495971 3.161735 3.478121 17 C 2.558479 3.394418 4.397326 3.644217 3.707446 18 C 3.799306 4.729995 5.707506 4.960381 4.963452 19 C 4.248109 5.397753 6.242563 5.733226 5.836041 20 C 3.706865 5.006236 5.668091 5.448374 5.716782 21 C 2.408926 3.769269 4.344584 4.270902 4.674934 22 H 2.580613 3.907050 4.217072 4.465777 5.003111 23 H 4.554273 5.876112 6.426777 6.342483 6.652148 24 H 5.333191 6.467534 7.317337 6.778432 6.837593 25 H 4.692827 5.462853 6.496769 5.588289 5.484864 26 H 2.840343 3.276363 4.346217 3.326863 3.317377 27 H 1.086833 2.109671 2.220619 2.632380 3.495971 6 7 8 9 10 6 C 0.000000 7 C 1.387330 0.000000 8 C 2.418608 1.401117 0.000000 9 C 2.803692 2.424910 1.396119 0.000000 10 C 2.432153 2.791582 2.410790 1.390765 0.000000 11 H 3.417320 3.877347 3.393952 2.146979 1.085819 12 H 3.888650 3.410543 2.158925 1.084977 2.147171 13 H 3.398943 2.157293 1.085726 2.154826 3.394943 14 H 2.142564 1.085068 2.159510 3.407133 3.876241 15 H 1.080469 2.133784 3.391208 3.882220 3.416325 16 C 3.707446 4.963452 5.836041 5.716782 4.674934 17 C 3.379830 4.488547 5.595152 5.818065 5.020781 18 C 4.488547 5.391504 6.524617 6.880271 6.210389 19 C 5.595152 6.524617 7.531757 7.737218 6.986056 20 C 5.818065 6.880271 7.737218 7.689494 6.769616 21 C 5.020781 6.210389 6.986056 6.769616 5.708239 22 H 5.606459 6.822454 7.452533 7.039374 5.877270 23 H 6.838934 7.881557 8.671209 8.554716 7.619938 24 H 6.502400 7.326106 8.345972 8.634455 7.963869 25 H 4.747852 5.460186 6.683368 7.242257 6.733780 26 H 2.699937 3.784077 5.014316 5.385205 4.691611 27 H 4.397326 5.707506 6.242563 5.668091 4.344584 11 12 13 14 15 11 H 0.000000 12 H 2.467600 0.000000 13 H 4.290454 2.488424 0.000000 14 H 4.961876 4.306552 2.484224 0.000000 15 H 4.318415 4.966903 4.281267 2.450848 0.000000 16 C 5.003111 6.652148 6.837593 5.484864 3.317377 17 C 5.606459 6.838934 6.502400 4.747852 2.699937 18 C 6.822454 7.881557 7.326106 5.460186 3.784077 19 C 7.452533 8.671209 8.345972 6.683368 5.014316 20 C 7.039374 8.554716 8.634455 7.242257 5.385205 21 C 5.877270 7.619938 7.963869 6.733780 4.691611 22 H 5.844763 7.798756 8.458534 7.460824 5.407028 23 H 7.798756 9.364203 9.556607 8.263359 6.452325 24 H 8.458534 9.556607 9.091696 7.379749 5.898983 25 H 7.460824 8.263359 7.379749 5.311367 3.953189 26 H 5.407028 6.452325 5.898983 3.953189 1.811407 27 H 4.217072 6.426777 7.317337 6.496769 4.346217 16 17 18 19 20 16 C 0.000000 17 C 1.410565 0.000000 18 C 2.425603 1.387330 0.000000 19 C 2.804106 2.418608 1.401117 0.000000 20 C 2.436514 2.803692 2.424910 1.396119 0.000000 21 C 1.414589 2.432153 2.791582 2.410790 1.390765 22 H 2.168485 3.417320 3.877347 3.393952 2.146979 23 H 3.417782 3.888650 3.410543 2.158925 1.084977 24 H 3.889815 3.398943 2.157293 1.085726 2.154826 25 H 3.407368 2.142564 1.085068 2.159510 3.407133 26 H 2.169031 1.080469 2.133784 3.391208 3.882220 27 H 2.120903 3.439646 4.539069 4.716400 3.879667 21 22 23 24 25 21 C 0.000000 22 H 1.085819 0.000000 23 H 2.147171 2.467600 0.000000 24 H 3.394943 4.290454 2.488424 0.000000 25 H 3.876241 4.961876 4.306552 2.484224 0.000000 26 H 3.416325 4.318415 4.966903 4.281267 2.450848 27 H 2.489898 2.191963 4.528702 5.775312 5.514842 26 27 26 H 0.000000 27 H 3.855796 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750649 0.879840 0.736170 2 6 0 0.750649 0.879840 -0.736170 3 1 0 1.385505 1.678704 -1.110310 4 35 0 2.301170 -0.525427 -0.000000 5 6 0 -0.176082 0.388607 -1.739061 6 6 0 -0.914781 -0.812060 -1.689915 7 6 0 -1.820676 -1.115920 -2.695752 8 6 0 -2.011822 -0.231939 -3.765879 9 6 0 -1.267553 0.946616 -3.844747 10 6 0 -0.337771 1.243921 -2.854119 11 1 0 0.248097 2.155568 -2.922382 12 1 0 -1.398100 1.624089 -4.682101 13 1 0 -2.726743 -0.475529 -4.545848 14 1 0 -2.373937 -2.048480 -2.655683 15 1 0 -0.737084 -1.533758 -0.905703 16 6 0 -0.176082 0.388607 1.739061 17 6 0 -0.914781 -0.812060 1.689915 18 6 0 -1.820676 -1.115920 2.695752 19 6 0 -2.011822 -0.231939 3.765879 20 6 0 -1.267553 0.946616 3.844747 21 6 0 -0.337771 1.243921 2.854119 22 1 0 0.248097 2.155568 2.922382 23 1 0 -1.398100 1.624089 4.682101 24 1 0 -2.726743 -0.475529 4.545848 25 1 0 -2.373937 -2.048480 2.655683 26 1 0 -0.737084 -1.533758 0.905703 27 1 0 1.385505 1.678704 1.110310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5709225 0.3318805 0.2472989 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1210.2478893331 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= 4.31D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000435 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1134 599. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 350. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1136 538. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -3112.20233903 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000785028 0.000755617 0.000326888 2 6 0.000785028 0.000755617 -0.000326888 3 1 -0.000040028 -0.000107699 0.000170596 4 35 -0.000326383 -0.000918445 0.000000000 5 6 -0.001014764 -0.000341387 0.000524027 6 6 0.000404806 0.000302627 -0.000084213 7 6 -0.000013284 -0.000168469 0.000334017 8 6 0.000077517 -0.000040577 -0.000087131 9 6 -0.000301222 -0.000023806 0.000037268 10 6 0.000158312 0.000038833 -0.000246632 11 1 -0.000027322 0.000021885 -0.000002963 12 1 0.000035401 0.000001224 0.000032217 13 1 0.000042421 0.000016430 0.000034673 14 1 0.000002208 0.000070131 -0.000069539 15 1 0.000054119 -0.000065587 0.000988951 16 6 -0.001014764 -0.000341387 -0.000524027 17 6 0.000404806 0.000302627 0.000084213 18 6 -0.000013284 -0.000168469 -0.000334017 19 6 0.000077517 -0.000040577 0.000087131 20 6 -0.000301222 -0.000023806 -0.000037268 21 6 0.000158312 0.000038833 0.000246632 22 1 -0.000027322 0.000021885 0.000002963 23 1 0.000035401 0.000001224 -0.000032217 24 1 0.000042421 0.000016430 -0.000034673 25 1 0.000002208 0.000070131 0.000069539 26 1 0.000054119 -0.000065587 -0.000988951 27 1 -0.000040028 -0.000107699 -0.000170596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014764 RMS 0.000345416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003208967 RMS 0.000647545 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= -3.30D-05 DEPred=-7.09D-05 R= 4.65D-01 Trust test= 4.65D-01 RLast= 4.29D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01080 0.01430 0.01730 0.01780 0.01944 Eigenvalues --- 0.01973 0.02039 0.02043 0.02092 0.02101 Eigenvalues --- 0.02104 0.02136 0.02142 0.02142 0.02150 Eigenvalues --- 0.02176 0.02182 0.02185 0.02189 0.02286 Eigenvalues --- 0.02846 0.03286 0.03708 0.06838 0.09116 Eigenvalues --- 0.12861 0.15250 0.15569 0.15801 0.15964 Eigenvalues --- 0.15992 0.15994 0.15996 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.16028 0.19848 0.21626 Eigenvalues --- 0.21990 0.22000 0.22000 0.23295 0.23454 Eigenvalues --- 0.23952 0.24996 0.30818 0.34144 0.35032 Eigenvalues --- 0.35135 0.35201 0.35298 0.35299 0.35354 Eigenvalues --- 0.35362 0.35382 0.35383 0.35437 0.35910 Eigenvalues --- 0.36756 0.38266 0.39793 0.40450 0.41609 Eigenvalues --- 0.41614 0.43735 0.44334 0.44883 0.45096 Eigenvalues --- 0.46390 0.46399 0.47252 0.47642 0.66670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.84880361D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.01124 -1.01124 Iteration 1 RMS(Cart)= 0.02360337 RMS(Int)= 0.00013649 Iteration 2 RMS(Cart)= 0.00023236 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000870 ClnCor: largest displacement from symmetrization is 3.74D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78232 0.00152 -0.00443 0.00180 -0.00262 2.77970 R2 4.19197 -0.00049 -0.01077 -0.00387 -0.01464 4.17733 R3 2.74234 0.00145 0.00257 0.00265 0.00523 2.74756 R4 2.05382 0.00002 -0.00244 -0.00018 -0.00262 2.05119 R5 2.05382 0.00002 -0.00244 -0.00018 -0.00262 2.05119 R6 4.19197 -0.00049 -0.01077 -0.00387 -0.01464 4.17733 R7 2.74234 0.00145 0.00257 0.00265 0.00523 2.74756 R8 2.66558 -0.00024 -0.00137 -0.00047 -0.00184 2.66374 R9 2.67319 0.00001 -0.00281 -0.00024 -0.00304 2.67014 R10 2.62167 0.00025 0.00122 0.00046 0.00168 2.62336 R11 2.04179 -0.00078 -0.00044 -0.00142 -0.00186 2.03993 R12 2.64773 -0.00021 -0.00105 -0.00038 -0.00143 2.64630 R13 2.05048 0.00001 -0.00044 -0.00002 -0.00046 2.05002 R14 2.63828 -0.00035 0.00016 -0.00047 -0.00031 2.63797 R15 2.05173 -0.00001 -0.00020 -0.00003 -0.00023 2.05150 R16 2.62817 0.00010 0.00131 0.00024 0.00155 2.62971 R17 2.05031 0.00004 -0.00027 0.00005 -0.00023 2.05008 R18 2.05190 -0.00003 -0.00162 -0.00020 -0.00182 2.05009 R19 2.66558 -0.00024 -0.00137 -0.00047 -0.00184 2.66374 R20 2.67319 0.00001 -0.00281 -0.00024 -0.00304 2.67014 R21 2.62167 0.00025 0.00122 0.00046 0.00168 2.62336 R22 2.04179 -0.00078 -0.00044 -0.00142 -0.00186 2.03993 R23 2.64773 -0.00021 -0.00105 -0.00038 -0.00143 2.64630 R24 2.05048 0.00001 -0.00044 -0.00002 -0.00046 2.05002 R25 2.63828 -0.00035 0.00016 -0.00047 -0.00031 2.63797 R26 2.05173 -0.00001 -0.00020 -0.00003 -0.00023 2.05150 R27 2.62817 0.00010 0.00131 0.00024 0.00155 2.62971 R28 2.05031 0.00004 -0.00027 0.00005 -0.00023 2.05008 R29 2.05190 -0.00003 -0.00162 -0.00020 -0.00182 2.05009 A1 2.33379 0.00321 -0.00734 0.00925 0.00189 2.33567 A2 1.92223 -0.00160 0.00086 -0.00521 -0.00435 1.91789 A3 2.05022 -0.00043 -0.00515 0.00035 -0.00483 2.04540 A4 1.74324 0.00063 0.00061 0.00222 0.00284 1.74608 A5 1.96486 -0.00148 0.00795 -0.00460 0.00336 1.96822 A6 1.92223 -0.00160 0.00086 -0.00521 -0.00435 1.91789 A7 2.33379 0.00321 -0.00734 0.00925 0.00189 2.33567 A8 1.74324 0.00063 0.00061 0.00222 0.00284 1.74608 A9 1.96486 -0.00148 0.00795 -0.00460 0.00336 1.96822 A10 2.05022 -0.00043 -0.00515 0.00035 -0.00483 2.04540 A11 2.21241 0.00196 -0.00172 0.00493 0.00320 2.21560 A12 1.99662 -0.00153 -0.00013 -0.00389 -0.00403 1.99260 A13 2.07404 -0.00043 0.00178 -0.00097 0.00080 2.07484 A14 2.09801 0.00014 0.00001 0.00031 0.00032 2.09834 A15 2.10333 0.00029 0.00147 0.00126 0.00272 2.10605 A16 2.07981 -0.00045 -0.00105 -0.00193 -0.00299 2.07682 A17 2.09976 0.00013 -0.00047 0.00033 -0.00013 2.09963 A18 2.08795 -0.00016 -0.00100 -0.00067 -0.00168 2.08628 A19 2.09541 0.00003 0.00151 0.00032 0.00183 2.09724 A20 2.09788 -0.00016 -0.00072 -0.00058 -0.00131 2.09657 A21 2.09089 0.00013 0.00021 0.00044 0.00064 2.09153 A22 2.09421 0.00003 0.00059 0.00009 0.00068 2.09490 A23 2.09049 0.00000 0.00144 0.00006 0.00149 2.09198 A24 2.10199 0.00002 0.00002 0.00011 0.00013 2.10212 A25 2.09057 -0.00002 -0.00141 -0.00018 -0.00159 2.08898 A26 2.10439 0.00031 -0.00181 0.00062 -0.00119 2.10320 A27 2.08924 -0.00016 -0.00146 -0.00058 -0.00204 2.08720 A28 2.08912 -0.00014 0.00324 -0.00008 0.00316 2.09227 A29 2.21241 0.00196 -0.00172 0.00493 0.00320 2.21560 A30 1.99662 -0.00153 -0.00013 -0.00389 -0.00403 1.99260 A31 2.07404 -0.00043 0.00178 -0.00097 0.00080 2.07484 A32 2.09801 0.00014 0.00001 0.00031 0.00032 2.09834 A33 2.10333 0.00029 0.00147 0.00126 0.00272 2.10605 A34 2.07981 -0.00045 -0.00105 -0.00193 -0.00299 2.07682 A35 2.09976 0.00013 -0.00047 0.00033 -0.00013 2.09963 A36 2.08795 -0.00016 -0.00100 -0.00067 -0.00168 2.08628 A37 2.09541 0.00003 0.00151 0.00032 0.00183 2.09724 A38 2.09788 -0.00016 -0.00072 -0.00058 -0.00131 2.09657 A39 2.09089 0.00013 0.00021 0.00044 0.00064 2.09153 A40 2.09421 0.00003 0.00059 0.00009 0.00068 2.09490 A41 2.09049 0.00000 0.00144 0.00006 0.00149 2.09198 A42 2.10199 0.00002 0.00002 0.00011 0.00013 2.10212 A43 2.09057 -0.00002 -0.00141 -0.00018 -0.00159 2.08898 A44 2.10439 0.00031 -0.00181 0.00062 -0.00119 2.10320 A45 2.08924 -0.00016 -0.00146 -0.00058 -0.00204 2.08720 A46 2.08912 -0.00014 0.00324 -0.00008 0.00316 2.09227 D1 2.72971 -0.00025 0.00701 -0.00373 0.00326 2.73298 D2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.72971 0.00025 -0.00701 0.00373 -0.00326 -2.73298 D5 0.68492 0.00085 -0.00454 0.02386 0.01934 0.70426 D6 -2.44005 0.00070 0.00227 0.01878 0.02106 -2.41899 D7 -0.86547 0.00000 0.00461 0.01971 0.02430 -0.84117 D8 2.29274 -0.00015 0.01143 0.01463 0.02602 2.31876 D9 -2.87591 0.00062 0.00127 0.02006 0.02135 -2.85456 D10 0.28230 0.00046 0.00809 0.01497 0.02307 0.30537 D11 -0.68492 -0.00085 0.00454 -0.02386 -0.01934 -0.70426 D12 2.44005 -0.00070 -0.00227 -0.01878 -0.02106 2.41899 D13 2.87591 -0.00062 -0.00127 -0.02006 -0.02135 2.85456 D14 -0.28230 -0.00046 -0.00809 -0.01497 -0.02307 -0.30537 D15 0.86547 -0.00000 -0.00461 -0.01971 -0.02430 0.84117 D16 -2.29274 0.00015 -0.01143 -0.01463 -0.02602 -2.31876 D17 3.08075 0.00005 -0.00523 0.00181 -0.00342 3.07733 D18 -0.12992 -0.00018 0.00171 -0.00433 -0.00261 -0.13254 D19 -0.04356 -0.00010 0.00186 -0.00345 -0.00159 -0.04515 D20 3.02895 -0.00033 0.00881 -0.00959 -0.00078 3.02817 D21 -3.05934 -0.00004 0.00235 -0.00058 0.00177 -3.05756 D22 0.05036 -0.00008 0.00131 -0.00209 -0.00077 0.04959 D23 0.06706 0.00013 -0.00390 0.00413 0.00023 0.06729 D24 -3.10643 0.00009 -0.00494 0.00262 -0.00232 -3.10875 D25 -0.00299 0.00001 0.00108 0.00042 0.00150 -0.00149 D26 3.12692 -0.00004 0.00458 -0.00107 0.00350 3.13042 D27 -3.07642 0.00021 -0.00588 0.00635 0.00048 -3.07595 D28 0.05348 0.00016 -0.00238 0.00486 0.00248 0.05596 D29 0.02745 0.00007 -0.00227 0.00207 -0.00020 0.02726 D30 -3.13594 -0.00003 0.00156 -0.00059 0.00097 -3.13497 D31 -3.10240 0.00012 -0.00576 0.00357 -0.00219 -3.10459 D32 0.01739 0.00003 -0.00194 0.00092 -0.00102 0.01637 D33 -0.00410 -0.00004 0.00031 -0.00142 -0.00111 -0.00521 D34 3.11996 -0.00008 0.00304 -0.00210 0.00094 3.12090 D35 -3.12385 0.00005 -0.00352 0.00124 -0.00228 -3.12613 D36 0.00022 0.00002 -0.00078 0.00055 -0.00023 -0.00001 D37 -0.04349 -0.00007 0.00282 -0.00173 0.00108 -0.04241 D38 3.12999 -0.00003 0.00395 -0.00022 0.00374 3.13373 D39 3.11552 -0.00003 0.00009 -0.00105 -0.00097 3.11455 D40 0.00581 0.00001 0.00121 0.00046 0.00168 0.00750 D41 -3.08075 -0.00005 0.00523 -0.00181 0.00342 -3.07733 D42 0.12992 0.00018 -0.00171 0.00433 0.00261 0.13254 D43 0.04356 0.00010 -0.00186 0.00345 0.00159 0.04515 D44 -3.02895 0.00033 -0.00881 0.00959 0.00078 -3.02817 D45 3.05934 0.00004 -0.00235 0.00058 -0.00177 3.05756 D46 -0.05036 0.00008 -0.00131 0.00209 0.00077 -0.04959 D47 -0.06706 -0.00013 0.00390 -0.00413 -0.00023 -0.06729 D48 3.10643 -0.00009 0.00494 -0.00262 0.00232 3.10875 D49 0.00299 -0.00001 -0.00108 -0.00042 -0.00150 0.00149 D50 -3.12692 0.00004 -0.00458 0.00107 -0.00350 -3.13042 D51 3.07642 -0.00021 0.00588 -0.00635 -0.00048 3.07595 D52 -0.05348 -0.00016 0.00238 -0.00486 -0.00248 -0.05596 D53 -0.02745 -0.00007 0.00227 -0.00207 0.00020 -0.02726 D54 3.13594 0.00003 -0.00156 0.00059 -0.00097 3.13497 D55 3.10240 -0.00012 0.00576 -0.00357 0.00219 3.10459 D56 -0.01739 -0.00003 0.00194 -0.00092 0.00102 -0.01637 D57 0.00410 0.00004 -0.00031 0.00142 0.00111 0.00521 D58 -3.11996 0.00008 -0.00304 0.00210 -0.00094 -3.12090 D59 3.12385 -0.00005 0.00352 -0.00124 0.00228 3.12613 D60 -0.00022 -0.00002 0.00078 -0.00055 0.00023 0.00001 D61 0.04349 0.00007 -0.00282 0.00173 -0.00108 0.04241 D62 -3.12999 0.00003 -0.00395 0.00022 -0.00374 -3.13373 D63 -3.11552 0.00003 -0.00009 0.00105 0.00097 -3.11455 D64 -0.00581 -0.00001 -0.00121 -0.00046 -0.00168 -0.00750 Item Value Threshold Converged? Maximum Force 0.003209 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.067246 0.001800 NO RMS Displacement 0.023576 0.001200 NO Predicted change in Energy=-9.309846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009025 0.020865 0.001851 2 6 0 0.009025 0.020865 1.472807 3 1 0 1.029645 0.034816 1.842035 4 35 0 -0.163278 2.098340 0.737329 5 6 0 -0.947804 -0.409054 2.479589 6 6 0 -2.346579 -0.237885 2.446835 7 6 0 -3.139850 -0.772903 3.452634 8 6 0 -2.557699 -1.488124 4.506469 9 6 0 -1.171386 -1.639543 4.568869 10 6 0 -0.368324 -1.083344 3.577789 11 1 0 0.709555 -1.194591 3.629921 12 1 0 -0.713607 -2.176177 5.393112 13 1 0 -3.185751 -1.908559 5.285780 14 1 0 -4.214170 -0.625504 3.421822 15 1 0 -2.810097 0.361377 1.677864 16 6 0 -0.947804 -0.409054 -1.004931 17 6 0 -2.346579 -0.237885 -0.972177 18 6 0 -3.139850 -0.772903 -1.977976 19 6 0 -2.557699 -1.488124 -3.031811 20 6 0 -1.171386 -1.639543 -3.094211 21 6 0 -0.368324 -1.083344 -2.103131 22 1 0 0.709555 -1.194591 -2.155263 23 1 0 -0.713607 -2.176177 -3.918454 24 1 0 -3.185751 -1.908559 -3.811122 25 1 0 -4.214170 -0.625504 -1.947164 26 1 0 -2.810097 0.361377 -0.203206 27 1 0 1.029645 0.034816 -0.367377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470955 0.000000 3 H 2.104314 1.085445 0.000000 4 Br 2.210547 2.210547 2.627084 0.000000 5 C 2.690639 1.453947 2.124571 3.152456 0.000000 6 C 3.404962 2.562138 3.440790 3.625902 1.409589 7 C 4.738500 3.803314 4.542150 4.947414 2.425751 8 C 5.399694 4.250673 4.720974 5.727338 2.804353 9 C 5.000797 3.706201 3.883766 5.446903 2.434991 10 C 3.761515 2.406786 2.493480 4.270055 1.412978 11 H 3.889854 2.573173 2.193270 4.469040 2.164988 12 H 5.866420 4.551701 4.531839 6.344342 3.415580 13 H 6.469094 5.335544 5.779762 6.773403 3.889939 14 H 5.472602 4.695938 5.516280 5.570957 3.406435 15 H 3.297334 2.847006 3.857099 3.302620 2.168977 16 C 1.453947 2.690639 3.494645 3.152456 3.484520 17 C 2.562138 3.404962 4.403754 3.625902 3.728346 18 C 3.803314 4.738500 5.712231 4.947414 4.980697 19 C 4.250673 5.399694 6.240413 5.727338 5.842233 20 C 3.706201 5.000797 5.658139 5.446903 5.712385 21 C 2.406786 3.761515 4.332312 4.270055 4.668167 22 H 2.573173 3.889854 4.194316 4.469040 4.984552 23 H 4.551701 5.866420 6.411759 6.344342 6.641726 24 H 5.335544 6.469094 7.314674 6.773403 6.843242 25 H 4.695938 5.472602 6.503203 5.570957 5.505646 26 H 2.847006 3.297334 4.362714 3.302620 3.355457 27 H 1.085445 2.104314 2.209412 2.627084 3.494645 6 7 8 9 10 6 C 0.000000 7 C 1.388220 0.000000 8 C 2.418628 1.400360 0.000000 9 C 2.801562 2.423199 1.395953 0.000000 10 C 2.430503 2.791665 2.412396 1.391584 0.000000 11 H 3.413932 3.876490 3.395504 2.148847 1.084859 12 H 3.886402 3.409001 2.158756 1.084857 2.146836 13 H 3.399260 2.156906 1.085606 2.154994 3.396485 14 H 2.142136 1.084823 2.159738 3.406248 3.876142 15 H 1.079482 2.131933 3.389007 3.879042 3.414555 16 C 3.728346 4.980697 5.842233 5.712385 4.668167 17 C 3.419013 4.527083 5.623454 5.835145 5.032940 18 C 4.527083 5.430611 6.549693 6.891088 6.216450 19 C 5.623454 6.549693 7.538280 7.727556 6.974526 20 C 5.835145 6.891088 7.727556 7.663080 6.743133 21 C 5.032940 6.216450 6.974526 6.743133 5.680919 22 H 5.606652 6.815002 7.425617 6.996418 5.834559 23 H 6.851312 7.885986 8.651787 8.516583 7.583347 24 H 6.531263 7.352141 8.351858 8.622893 7.950778 25 H 4.790133 5.507605 6.718437 7.262610 6.747240 26 H 2.756208 3.841939 5.066103 5.427868 4.727091 27 H 4.403754 5.712231 6.240413 5.658139 4.332312 11 12 13 14 15 11 H 0.000000 12 H 2.469361 0.000000 13 H 4.292439 2.488902 0.000000 14 H 4.960871 4.306334 2.485602 0.000000 15 H 4.315034 4.963619 4.279110 2.446783 0.000000 16 C 4.984552 6.641726 6.843242 5.505646 3.355457 17 C 5.606652 6.851312 6.531263 4.790133 2.756208 18 C 6.815002 7.885986 7.352141 5.507605 3.841939 19 C 7.425617 8.651787 8.351858 6.718437 5.066103 20 C 6.996418 8.516583 8.622893 7.262610 5.427868 21 C 5.834559 7.583347 7.950778 6.747240 4.727091 22 H 5.785183 7.743827 8.429251 7.461287 5.431561 23 H 7.743827 9.311566 9.534204 8.278779 6.492552 24 H 8.429251 9.534204 9.096902 7.417504 5.951697 25 H 7.461287 8.278779 7.417504 5.368986 4.010759 26 H 5.431561 6.492552 5.951697 4.010759 1.881070 27 H 4.194316 6.411759 7.314674 6.503203 4.362714 16 17 18 19 20 16 C 0.000000 17 C 1.409589 0.000000 18 C 2.425751 1.388220 0.000000 19 C 2.804353 2.418628 1.400360 0.000000 20 C 2.434991 2.801562 2.423199 1.395953 0.000000 21 C 1.412978 2.430503 2.791665 2.412396 1.391584 22 H 2.164988 3.413932 3.876490 3.395504 2.148847 23 H 3.415580 3.886402 3.409001 2.158756 1.084857 24 H 3.889939 3.399260 2.156906 1.085606 2.154994 25 H 3.406435 2.142136 1.084823 2.159738 3.406248 26 H 2.168977 1.079482 2.131933 3.389007 3.879042 27 H 2.124571 3.440790 4.542150 4.720974 3.883766 21 22 23 24 25 21 C 0.000000 22 H 1.084859 0.000000 23 H 2.146836 2.469361 0.000000 24 H 3.396485 4.292439 2.488902 0.000000 25 H 3.876142 4.960871 4.306334 2.485602 0.000000 26 H 3.414555 4.315034 4.963619 4.279110 2.446783 27 H 2.493480 2.193270 4.531839 5.779762 5.516280 26 27 26 H 0.000000 27 H 3.857099 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748973 0.883490 0.735478 2 6 0 0.748973 0.883490 -0.735478 3 1 0 1.380060 1.685730 -1.104706 4 35 0 2.294514 -0.515400 -0.000000 5 6 0 -0.173782 0.384614 -1.742260 6 6 0 -0.887543 -0.830464 -1.709506 7 6 0 -1.794423 -1.135574 -2.715305 8 6 0 -2.008903 -0.238669 -3.769140 9 6 0 -1.287024 0.954512 -3.831540 10 6 0 -0.357371 1.254532 -2.840460 11 1 0 0.209051 2.178311 -2.892592 12 1 0 -1.435200 1.644136 -4.655783 13 1 0 -2.724398 -0.482147 -4.548451 14 1 0 -2.329966 -2.078487 -2.684493 15 1 0 -0.693106 -1.562692 -0.940535 16 6 0 -0.173782 0.384614 1.742260 17 6 0 -0.887543 -0.830464 1.709506 18 6 0 -1.794423 -1.135574 2.715305 19 6 0 -2.008903 -0.238669 3.769140 20 6 0 -1.287024 0.954512 3.831540 21 6 0 -0.357371 1.254532 2.840460 22 1 0 0.209051 2.178311 2.892592 23 1 0 -1.435200 1.644136 4.655783 24 1 0 -2.724398 -0.482147 4.548451 25 1 0 -2.329966 -2.078487 2.684493 26 1 0 -0.693106 -1.562692 0.940535 27 1 0 1.380060 1.685730 1.104706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5723260 0.3311677 0.2478899 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1210.9664151478 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= 4.33D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000000 -0.000000 -0.003664 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14506803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2188. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1377 187. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2188. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 1364 1323. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -3112.20238419 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.001131404 0.001139760 -0.000624629 2 6 -0.001131404 0.001139760 0.000624629 3 1 0.000648870 -0.000385255 0.001176561 4 35 -0.000074380 -0.000332942 0.000000000 5 6 -0.000068802 -0.000289658 -0.000593123 6 6 -0.000135136 -0.000261522 0.000066609 7 6 0.000421331 0.000172995 -0.000461444 8 6 0.000350167 -0.000142882 0.000003157 9 6 0.000366562 -0.000141084 -0.000053026 10 6 -0.000743026 -0.000384448 0.000476126 11 1 0.000559074 -0.000137882 0.000490521 12 1 0.000017915 -0.000045826 0.000178485 13 1 0.000047770 0.000011416 0.000140546 14 1 -0.000170009 0.000134600 0.000089905 15 1 -0.000126122 0.000496256 -0.000774045 16 6 -0.000068802 -0.000289658 0.000593123 17 6 -0.000135136 -0.000261522 -0.000066609 18 6 0.000421331 0.000172995 0.000461444 19 6 0.000350167 -0.000142882 -0.000003157 20 6 0.000366562 -0.000141084 0.000053026 21 6 -0.000743026 -0.000384448 -0.000476126 22 1 0.000559074 -0.000137882 -0.000490521 23 1 0.000017915 -0.000045826 -0.000178485 24 1 0.000047770 0.000011416 -0.000140546 25 1 -0.000170009 0.000134600 -0.000089905 26 1 -0.000126122 0.000496256 0.000774045 27 1 0.000648870 -0.000385255 -0.001176561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176561 RMS 0.000463612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769994 RMS 0.000475096 Search for a local minimum. Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.52D-05 DEPred=-9.31D-05 R= 4.85D-01 Trust test= 4.85D-01 RLast= 8.47D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00894 0.01430 0.01730 0.01778 0.01944 Eigenvalues --- 0.01971 0.02044 0.02064 0.02092 0.02102 Eigenvalues --- 0.02104 0.02137 0.02142 0.02143 0.02150 Eigenvalues --- 0.02181 0.02182 0.02189 0.02201 0.02304 Eigenvalues --- 0.02835 0.03288 0.03760 0.06497 0.09130 Eigenvalues --- 0.13087 0.15576 0.15687 0.15965 0.15968 Eigenvalues --- 0.15991 0.15997 0.15997 0.15997 0.15999 Eigenvalues --- 0.15999 0.16013 0.17727 0.19887 0.21925 Eigenvalues --- 0.21991 0.22000 0.22531 0.23250 0.23454 Eigenvalues --- 0.23946 0.24996 0.33795 0.35032 0.35099 Eigenvalues --- 0.35201 0.35296 0.35299 0.35340 0.35349 Eigenvalues --- 0.35362 0.35383 0.35391 0.35836 0.35910 Eigenvalues --- 0.38266 0.38616 0.40452 0.40756 0.41609 Eigenvalues --- 0.41865 0.44333 0.44647 0.45095 0.46374 Eigenvalues --- 0.46399 0.46842 0.47642 0.49127 0.73951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.69393888D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09341 -0.19343 0.10002 Iteration 1 RMS(Cart)= 0.00715532 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 3.85D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77970 0.00118 0.00019 0.00242 0.00261 2.78231 R2 4.17733 -0.00009 -0.00030 -0.00175 -0.00206 4.17527 R3 2.74756 -0.00047 0.00023 -0.00033 -0.00010 2.74746 R4 2.05119 0.00101 -0.00000 0.00168 0.00168 2.05287 R5 2.05119 0.00101 -0.00000 0.00168 0.00168 2.05287 R6 4.17733 -0.00009 -0.00030 -0.00175 -0.00206 4.17527 R7 2.74756 -0.00047 0.00023 -0.00033 -0.00010 2.74746 R8 2.66374 -0.00020 -0.00004 -0.00035 -0.00039 2.66335 R9 2.67014 0.00103 -0.00001 0.00139 0.00138 2.67153 R10 2.62336 -0.00025 0.00004 -0.00023 -0.00019 2.62316 R11 2.03993 0.00088 -0.00013 0.00130 0.00117 2.04110 R12 2.64630 0.00058 -0.00003 0.00069 0.00066 2.64696 R13 2.05002 0.00018 0.00000 0.00031 0.00031 2.05032 R14 2.63797 -0.00011 -0.00005 -0.00023 -0.00028 2.63769 R15 2.05150 0.00007 -0.00000 0.00011 0.00011 2.05161 R16 2.62971 -0.00041 0.00001 -0.00047 -0.00046 2.62926 R17 2.05008 0.00017 0.00001 0.00029 0.00029 2.05038 R18 2.05009 0.00059 -0.00001 0.00097 0.00096 2.05105 R19 2.66374 -0.00020 -0.00004 -0.00035 -0.00039 2.66335 R20 2.67014 0.00103 -0.00001 0.00139 0.00138 2.67153 R21 2.62336 -0.00025 0.00004 -0.00023 -0.00019 2.62316 R22 2.03993 0.00088 -0.00013 0.00130 0.00117 2.04110 R23 2.64630 0.00058 -0.00003 0.00069 0.00066 2.64696 R24 2.05002 0.00018 0.00000 0.00031 0.00031 2.05032 R25 2.63797 -0.00011 -0.00005 -0.00023 -0.00028 2.63769 R26 2.05150 0.00007 -0.00000 0.00011 0.00011 2.05161 R27 2.62971 -0.00041 0.00001 -0.00047 -0.00046 2.62926 R28 2.05008 0.00017 0.00001 0.00029 0.00029 2.05038 R29 2.05009 0.00059 -0.00001 0.00097 0.00096 2.05105 A1 2.33567 -0.00177 0.00090 -0.00440 -0.00349 2.33218 A2 1.91789 0.00177 -0.00049 0.00497 0.00448 1.92237 A3 2.04540 0.00054 0.00006 0.00102 0.00109 2.04648 A4 1.74608 0.00017 0.00020 0.00254 0.00274 1.74882 A5 1.96822 -0.00013 -0.00047 -0.00135 -0.00182 1.96640 A6 1.91789 0.00177 -0.00049 0.00497 0.00448 1.92237 A7 2.33567 -0.00177 0.00090 -0.00440 -0.00349 2.33218 A8 1.74608 0.00017 0.00020 0.00254 0.00274 1.74882 A9 1.96822 -0.00013 -0.00047 -0.00135 -0.00182 1.96640 A10 2.04540 0.00054 0.00006 0.00102 0.00109 2.04648 A11 2.21560 -0.00125 0.00047 -0.00249 -0.00202 2.21359 A12 1.99260 0.00096 -0.00036 0.00179 0.00143 1.99402 A13 2.07484 0.00029 -0.00010 0.00072 0.00062 2.07546 A14 2.09834 -0.00042 0.00003 -0.00108 -0.00106 2.09728 A15 2.10605 -0.00009 0.00011 -0.00041 -0.00031 2.10574 A16 2.07682 0.00050 -0.00018 0.00135 0.00117 2.07799 A17 2.09963 0.00016 0.00003 0.00048 0.00051 2.10014 A18 2.08628 -0.00006 -0.00006 -0.00025 -0.00031 2.08597 A19 2.09724 -0.00011 0.00002 -0.00024 -0.00022 2.09702 A20 2.09657 0.00027 -0.00005 0.00060 0.00055 2.09712 A21 2.09153 -0.00003 0.00004 0.00009 0.00013 2.09166 A22 2.09490 -0.00024 0.00001 -0.00073 -0.00073 2.09417 A23 2.09198 -0.00030 -0.00000 -0.00083 -0.00084 2.09115 A24 2.10212 0.00009 0.00001 0.00019 0.00020 2.10232 A25 2.08898 0.00021 -0.00001 0.00060 0.00059 2.08957 A26 2.10320 -0.00000 0.00007 0.00012 0.00019 2.10339 A27 2.08720 0.00045 -0.00005 0.00161 0.00156 2.08877 A28 2.09227 -0.00045 -0.00003 -0.00165 -0.00168 2.09059 A29 2.21560 -0.00125 0.00047 -0.00249 -0.00202 2.21359 A30 1.99260 0.00096 -0.00036 0.00179 0.00143 1.99402 A31 2.07484 0.00029 -0.00010 0.00072 0.00062 2.07546 A32 2.09834 -0.00042 0.00003 -0.00108 -0.00106 2.09728 A33 2.10605 -0.00009 0.00011 -0.00041 -0.00031 2.10574 A34 2.07682 0.00050 -0.00018 0.00135 0.00117 2.07799 A35 2.09963 0.00016 0.00003 0.00048 0.00051 2.10014 A36 2.08628 -0.00006 -0.00006 -0.00025 -0.00031 2.08597 A37 2.09724 -0.00011 0.00002 -0.00024 -0.00022 2.09702 A38 2.09657 0.00027 -0.00005 0.00060 0.00055 2.09712 A39 2.09153 -0.00003 0.00004 0.00009 0.00013 2.09166 A40 2.09490 -0.00024 0.00001 -0.00073 -0.00073 2.09417 A41 2.09198 -0.00030 -0.00000 -0.00083 -0.00084 2.09115 A42 2.10212 0.00009 0.00001 0.00019 0.00020 2.10232 A43 2.08898 0.00021 -0.00001 0.00060 0.00059 2.08957 A44 2.10320 -0.00000 0.00007 0.00012 0.00019 2.10339 A45 2.08720 0.00045 -0.00005 0.00161 0.00156 2.08877 A46 2.09227 -0.00045 -0.00003 -0.00165 -0.00168 2.09059 D1 2.73298 -0.00022 -0.00039 -0.00220 -0.00259 2.73038 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.73298 0.00022 0.00039 0.00220 0.00259 -2.73038 D5 0.70426 -0.00025 0.00226 0.00137 0.00362 0.70787 D6 -2.41899 -0.00027 0.00174 0.00013 0.00187 -2.41712 D7 -0.84117 0.00033 0.00181 0.00322 0.00504 -0.83613 D8 2.31876 0.00031 0.00130 0.00199 0.00330 2.32206 D9 -2.85456 -0.00017 0.00187 0.00016 0.00203 -2.85254 D10 0.30537 -0.00019 0.00136 -0.00108 0.00028 0.30565 D11 -0.70426 0.00025 -0.00226 -0.00137 -0.00362 -0.70787 D12 2.41899 0.00027 -0.00174 -0.00013 -0.00187 2.41712 D13 2.85456 0.00017 -0.00187 -0.00016 -0.00203 2.85254 D14 -0.30537 0.00019 -0.00136 0.00108 -0.00028 -0.30565 D15 0.84117 -0.00033 -0.00181 -0.00322 -0.00504 0.83613 D16 -2.31876 -0.00031 -0.00130 -0.00199 -0.00330 -2.32206 D17 3.07733 0.00010 0.00020 0.00272 0.00292 3.08025 D18 -0.13254 0.00004 -0.00041 0.00020 -0.00022 -0.13275 D19 -0.04515 0.00007 -0.00033 0.00142 0.00109 -0.04406 D20 3.02817 0.00001 -0.00094 -0.00110 -0.00204 3.02613 D21 -3.05756 -0.00001 -0.00007 -0.00118 -0.00125 -3.05881 D22 0.04959 0.00008 -0.00020 0.00154 0.00134 0.05093 D23 0.06729 -0.00001 0.00041 -0.00009 0.00031 0.06760 D24 -3.10875 0.00008 0.00027 0.00263 0.00291 -3.10584 D25 -0.00149 -0.00006 0.00003 -0.00171 -0.00168 -0.00317 D26 3.13042 -0.00012 -0.00013 -0.00345 -0.00357 3.12684 D27 -3.07595 0.00002 0.00063 0.00084 0.00146 -3.07448 D28 0.05596 -0.00004 0.00047 -0.00090 -0.00043 0.05553 D29 0.02726 0.00002 0.00021 0.00070 0.00091 0.02817 D30 -3.13497 -0.00005 -0.00006 -0.00160 -0.00166 -3.13664 D31 -3.10459 0.00008 0.00037 0.00245 0.00282 -3.10177 D32 0.01637 0.00001 0.00010 0.00015 0.00025 0.01661 D33 -0.00521 0.00003 -0.00013 0.00061 0.00047 -0.00474 D34 3.12090 -0.00006 -0.00021 -0.00214 -0.00235 3.11855 D35 -3.12613 0.00010 0.00014 0.00291 0.00304 -3.12309 D36 -0.00001 0.00001 0.00006 0.00016 0.00022 0.00021 D37 -0.04241 -0.00002 -0.00018 -0.00086 -0.00104 -0.04345 D38 3.13373 -0.00012 -0.00004 -0.00366 -0.00370 3.13003 D39 3.11455 0.00008 -0.00010 0.00187 0.00177 3.11631 D40 0.00750 -0.00003 0.00004 -0.00093 -0.00090 0.00660 D41 -3.07733 -0.00010 -0.00020 -0.00272 -0.00292 -3.08025 D42 0.13254 -0.00004 0.00041 -0.00020 0.00022 0.13275 D43 0.04515 -0.00007 0.00033 -0.00142 -0.00109 0.04406 D44 -3.02817 -0.00001 0.00094 0.00110 0.00204 -3.02613 D45 3.05756 0.00001 0.00007 0.00118 0.00125 3.05881 D46 -0.04959 -0.00008 0.00020 -0.00154 -0.00134 -0.05093 D47 -0.06729 0.00001 -0.00041 0.00009 -0.00031 -0.06760 D48 3.10875 -0.00008 -0.00027 -0.00263 -0.00291 3.10584 D49 0.00149 0.00006 -0.00003 0.00171 0.00168 0.00317 D50 -3.13042 0.00012 0.00013 0.00345 0.00357 -3.12684 D51 3.07595 -0.00002 -0.00063 -0.00084 -0.00146 3.07448 D52 -0.05596 0.00004 -0.00047 0.00090 0.00043 -0.05553 D53 -0.02726 -0.00002 -0.00021 -0.00070 -0.00091 -0.02817 D54 3.13497 0.00005 0.00006 0.00160 0.00166 3.13664 D55 3.10459 -0.00008 -0.00037 -0.00245 -0.00282 3.10177 D56 -0.01637 -0.00001 -0.00010 -0.00015 -0.00025 -0.01661 D57 0.00521 -0.00003 0.00013 -0.00061 -0.00047 0.00474 D58 -3.12090 0.00006 0.00021 0.00214 0.00235 -3.11855 D59 3.12613 -0.00010 -0.00014 -0.00291 -0.00304 3.12309 D60 0.00001 -0.00001 -0.00006 -0.00016 -0.00022 -0.00021 D61 0.04241 0.00002 0.00018 0.00086 0.00104 0.04345 D62 -3.13373 0.00012 0.00004 0.00366 0.00370 -3.13003 D63 -3.11455 -0.00008 0.00010 -0.00187 -0.00177 -3.11631 D64 -0.00750 0.00003 -0.00004 0.00093 0.00090 -0.00660 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.022005 0.001800 NO RMS Displacement 0.007154 0.001200 NO Predicted change in Energy=-3.344046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012695 0.026372 0.001161 2 6 0 0.012695 0.026372 1.473497 3 1 0 1.032468 0.041544 1.847599 4 35 0 -0.164933 2.101996 0.737329 5 6 0 -0.945656 -0.408620 2.476571 6 6 0 -2.344151 -0.237849 2.439013 7 6 0 -3.139560 -0.774327 3.442201 8 6 0 -2.560274 -1.491936 4.496455 9 6 0 -1.174360 -1.643822 4.563169 10 6 0 -0.368895 -1.084965 3.575880 11 1 0 0.709397 -1.194171 3.634035 12 1 0 -0.719059 -2.180454 5.388989 13 1 0 -3.190260 -1.912074 5.274445 14 1 0 -4.213710 -0.624761 3.410178 15 1 0 -2.804850 0.364609 1.669972 16 6 0 -0.945656 -0.408620 -1.001913 17 6 0 -2.344151 -0.237849 -0.964355 18 6 0 -3.139560 -0.774327 -1.967543 19 6 0 -2.560274 -1.491936 -3.021797 20 6 0 -1.174360 -1.643822 -3.088511 21 6 0 -0.368895 -1.084965 -2.101222 22 1 0 0.709397 -1.194171 -2.159377 23 1 0 -0.719059 -2.180454 -3.914331 24 1 0 -3.190260 -1.912074 -3.799787 25 1 0 -4.213710 -0.624761 -1.935520 26 1 0 -2.804850 0.364609 -0.195314 27 1 0 1.032468 0.041544 -0.372941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472336 0.000000 3 H 2.109384 1.086333 0.000000 4 Br 2.209459 2.209459 2.629054 0.000000 5 C 2.689853 1.453896 2.123965 3.152409 0.000000 6 C 3.401125 2.560616 3.439387 3.622098 1.409383 7 C 4.734826 3.801792 4.540288 4.943477 2.424746 8 C 5.397508 4.250141 4.719724 5.725821 2.803657 9 C 5.001056 3.707387 3.883924 5.448591 2.435553 10 C 3.762884 2.408464 2.493952 4.272668 1.413710 11 H 3.895240 2.577411 2.196069 4.474379 2.167029 12 H 5.868069 4.553749 4.532832 6.346997 3.416566 13 H 6.467148 5.335138 5.778523 6.771320 3.889308 14 H 5.468808 4.694380 5.514344 5.565242 3.405659 15 H 3.292095 2.844567 3.854988 3.295072 2.169121 16 C 1.453896 2.689853 3.497905 3.152409 3.478485 17 C 2.560616 3.401125 4.403033 3.622098 3.718188 18 C 3.801792 4.734826 5.711985 4.943477 4.969618 19 C 4.250141 5.397508 6.242625 5.725821 5.832033 20 C 3.707387 5.001056 5.663544 5.448591 5.705100 21 C 2.408464 3.762884 4.338897 4.272668 4.663292 22 H 2.577411 3.895240 4.205618 4.474379 4.984808 23 H 4.553749 5.868069 6.419109 6.346997 6.635840 24 H 5.335138 6.467148 7.317173 6.771320 6.833103 25 H 4.694380 5.468808 6.502179 5.565242 5.494855 26 H 2.844567 3.292095 4.359228 3.295072 3.345662 27 H 1.086333 2.109384 2.220540 2.629054 3.497905 6 7 8 9 10 6 C 0.000000 7 C 1.388117 0.000000 8 C 2.419196 1.400710 0.000000 9 C 2.803071 2.423758 1.395807 0.000000 10 C 2.431400 2.791227 2.411477 1.391342 0.000000 11 H 3.415667 3.876537 3.394581 2.148026 1.085368 12 H 3.888058 3.409693 2.158876 1.085012 2.147109 13 H 3.399794 2.157350 1.085664 2.154466 3.395487 14 H 2.141988 1.084985 2.160056 3.406687 3.875802 15 H 1.080103 2.133072 3.390513 3.881092 3.415790 16 C 3.718188 4.969618 5.832033 5.705100 4.663292 17 C 3.403368 4.509791 5.607128 5.822258 5.023243 18 C 4.509791 5.409743 6.529456 6.875189 6.205048 19 C 5.607128 6.529456 7.518251 7.712038 6.963986 20 C 5.822258 6.875189 7.712038 7.651679 6.736112 21 C 5.023243 6.205048 6.963986 6.736112 5.677103 22 H 5.602133 6.809436 7.421557 6.995953 5.836765 23 H 6.839562 7.871123 8.637444 8.506661 7.577993 24 H 6.514718 7.330991 8.330728 8.606674 7.940068 25 H 4.772996 5.485986 6.697472 7.246315 6.735719 26 H 2.741328 3.826319 5.051660 5.416221 4.717738 27 H 4.403033 5.711985 6.242625 5.663544 4.338897 11 12 13 14 15 11 H 0.000000 12 H 2.468422 0.000000 13 H 4.291113 2.488369 0.000000 14 H 4.960980 4.306792 2.485984 0.000000 15 H 4.317090 4.965778 4.280659 2.447867 0.000000 16 C 4.984808 6.635840 6.833103 5.494855 3.345662 17 C 5.602133 6.839562 6.514718 4.772996 2.741328 18 C 6.809436 7.871123 7.330991 5.485986 3.826319 19 C 7.421557 8.637444 8.330728 6.697472 5.051660 20 C 6.995953 8.506661 8.606674 7.246315 5.416221 21 C 5.836765 7.577993 7.940068 6.735719 4.717738 22 H 5.793413 7.745391 8.425225 7.455277 5.426200 23 H 7.745391 9.303320 9.519058 8.263243 6.481691 24 H 8.425225 9.519058 9.074232 7.395148 5.937179 25 H 7.455277 8.263243 7.395148 5.345697 3.995411 26 H 5.426200 6.481691 5.937179 3.995411 1.865287 27 H 4.205618 6.419109 7.317173 6.502179 4.359228 16 17 18 19 20 16 C 0.000000 17 C 1.409383 0.000000 18 C 2.424746 1.388117 0.000000 19 C 2.803657 2.419196 1.400710 0.000000 20 C 2.435553 2.803071 2.423758 1.395807 0.000000 21 C 1.413710 2.431400 2.791227 2.411477 1.391342 22 H 2.167029 3.415667 3.876537 3.394581 2.148026 23 H 3.416566 3.888058 3.409693 2.158876 1.085012 24 H 3.889308 3.399794 2.157350 1.085664 2.154466 25 H 3.405659 2.141988 1.084985 2.160056 3.406687 26 H 2.169121 1.080103 2.133072 3.390513 3.881092 27 H 2.123965 3.439387 4.540288 4.719724 3.883924 21 22 23 24 25 21 C 0.000000 22 H 1.085368 0.000000 23 H 2.147109 2.468422 0.000000 24 H 3.395487 4.291113 2.488369 0.000000 25 H 3.875802 4.960980 4.306792 2.485984 0.000000 26 H 3.415790 4.317090 4.965778 4.280659 2.447867 27 H 2.493952 2.196069 4.532832 5.778523 5.514344 26 27 26 H 0.000000 27 H 3.854988 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753837 0.884826 0.736168 2 6 0 0.753837 0.884826 -0.736168 3 1 0 1.384069 1.686684 -1.110270 4 35 0 2.296966 -0.514645 0.000000 5 6 0 -0.173056 0.386305 -1.739242 6 6 0 -0.884975 -0.829474 -1.701684 7 6 0 -1.793811 -1.136885 -2.704872 8 6 0 -2.013395 -0.241162 -3.759126 9 6 0 -1.294083 0.953164 -3.825840 10 6 0 -0.361352 1.255006 -2.838551 11 1 0 0.205432 2.178801 -2.896706 12 1 0 -1.444888 1.640573 -4.651660 13 1 0 -2.729427 -0.487529 -4.537116 14 1 0 -2.325984 -2.081850 -2.672849 15 1 0 -0.685090 -1.561079 -0.932643 16 6 0 -0.173056 0.386305 1.739242 17 6 0 -0.884975 -0.829474 1.701684 18 6 0 -1.793811 -1.136885 2.704872 19 6 0 -2.013395 -0.241162 3.759126 20 6 0 -1.294083 0.953164 3.825840 21 6 0 -0.361352 1.255006 2.838551 22 1 0 0.205432 2.178801 2.896706 23 1 0 -1.444888 1.640573 4.651660 24 1 0 -2.729427 -0.487529 4.537116 25 1 0 -2.325984 -2.081850 2.672849 26 1 0 -0.685090 -1.561079 0.932643 27 1 0 1.384069 1.686684 1.110270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5710510 0.3323946 0.2483547 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1211.4156896307 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= 4.33D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000489 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 7.16D-15 for 1637 252. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 153. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-14 for 1547 1511. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -3112.20243011 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000394146 0.000774419 -0.000167268 2 6 -0.000394146 0.000774419 0.000167268 3 1 0.000253508 -0.000271526 0.000469150 4 35 -0.000084006 -0.000282846 0.000000000 5 6 0.000133189 -0.000347049 -0.000332471 6 6 -0.000189646 -0.000060200 0.000242850 7 6 0.000167908 0.000053068 -0.000204473 8 6 0.000032388 0.000016550 -0.000022531 9 6 0.000254786 -0.000035306 -0.000045222 10 6 -0.000373488 -0.000076404 0.000118208 11 1 0.000244727 -0.000060416 0.000186471 12 1 -0.000017200 -0.000035443 0.000044744 13 1 -0.000014301 -0.000004965 0.000039536 14 1 -0.000085277 0.000017152 0.000083162 15 1 0.000029555 0.000171544 -0.000164025 16 6 0.000133189 -0.000347049 0.000332471 17 6 -0.000189646 -0.000060200 -0.000242850 18 6 0.000167908 0.000053068 0.000204473 19 6 0.000032388 0.000016550 0.000022531 20 6 0.000254786 -0.000035306 0.000045222 21 6 -0.000373488 -0.000076404 -0.000118208 22 1 0.000244727 -0.000060416 -0.000186471 23 1 -0.000017200 -0.000035443 -0.000044744 24 1 -0.000014301 -0.000004965 -0.000039536 25 1 -0.000085277 0.000017152 -0.000083162 26 1 0.000029555 0.000171544 0.000164025 27 1 0.000253508 -0.000271526 -0.000469150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774419 RMS 0.000222748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521436 RMS 0.000135820 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= -4.59D-05 DEPred=-3.34D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4299D-02 Trust test= 1.37D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00648 0.01430 0.01730 0.01756 0.01944 Eigenvalues --- 0.01957 0.02043 0.02071 0.02093 0.02103 Eigenvalues --- 0.02104 0.02137 0.02142 0.02145 0.02150 Eigenvalues --- 0.02177 0.02182 0.02189 0.02198 0.02248 Eigenvalues --- 0.02852 0.03287 0.03511 0.06687 0.09096 Eigenvalues --- 0.13219 0.15538 0.15569 0.15774 0.15961 Eigenvalues --- 0.15992 0.15996 0.15996 0.15996 0.15998 Eigenvalues --- 0.15999 0.16007 0.16296 0.19887 0.21925 Eigenvalues --- 0.21990 0.22000 0.22297 0.23407 0.23455 Eigenvalues --- 0.23970 0.24996 0.34008 0.35032 0.35065 Eigenvalues --- 0.35128 0.35201 0.35298 0.35299 0.35356 Eigenvalues --- 0.35362 0.35364 0.35383 0.35741 0.35910 Eigenvalues --- 0.36423 0.38266 0.40143 0.40449 0.41614 Eigenvalues --- 0.41715 0.44333 0.44570 0.45095 0.45940 Eigenvalues --- 0.46399 0.46809 0.47487 0.47642 0.75305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.56979397D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70356 -1.24989 -0.29071 -0.16296 Iteration 1 RMS(Cart)= 0.02110989 RMS(Int)= 0.00008194 Iteration 2 RMS(Cart)= 0.00019928 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000534 ClnCor: largest displacement from symmetrization is 4.49D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78231 0.00052 0.00254 -0.00131 0.00124 2.78355 R2 4.17527 -0.00011 -0.01188 0.00225 -0.00963 4.16564 R3 2.74746 -0.00005 0.00262 -0.00095 0.00166 2.74913 R4 2.05287 0.00040 0.00128 0.00006 0.00134 2.05421 R5 2.05287 0.00040 0.00128 0.00006 0.00134 2.05421 R6 4.17527 -0.00011 -0.01188 0.00225 -0.00963 4.16564 R7 2.74746 -0.00005 0.00262 -0.00095 0.00166 2.74913 R8 2.66335 0.00006 -0.00172 0.00112 -0.00060 2.66275 R9 2.67153 0.00030 0.00053 -0.00041 0.00011 2.67164 R10 2.62316 -0.00011 0.00063 -0.00037 0.00026 2.62342 R11 2.04110 0.00020 0.00108 -0.00021 0.00088 2.04198 R12 2.64696 0.00010 0.00031 -0.00043 -0.00012 2.64684 R13 2.05032 0.00008 0.00024 0.00008 0.00032 2.05065 R14 2.63769 0.00003 -0.00059 0.00066 0.00007 2.63777 R15 2.05161 0.00004 0.00005 0.00009 0.00014 2.05175 R16 2.62926 -0.00017 0.00014 -0.00020 -0.00007 2.62919 R17 2.05038 0.00004 0.00035 -0.00018 0.00017 2.05055 R18 2.05105 0.00026 0.00055 0.00027 0.00083 2.05187 R19 2.66335 0.00006 -0.00172 0.00112 -0.00060 2.66275 R20 2.67153 0.00030 0.00053 -0.00041 0.00011 2.67164 R21 2.62316 -0.00011 0.00063 -0.00037 0.00026 2.62342 R22 2.04110 0.00020 0.00108 -0.00021 0.00088 2.04198 R23 2.64696 0.00010 0.00031 -0.00043 -0.00012 2.64684 R24 2.05032 0.00008 0.00024 0.00008 0.00032 2.05065 R25 2.63769 0.00003 -0.00059 0.00066 0.00007 2.63777 R26 2.05161 0.00004 0.00005 0.00009 0.00014 2.05175 R27 2.62926 -0.00017 0.00014 -0.00020 -0.00007 2.62919 R28 2.05038 0.00004 0.00035 -0.00018 0.00017 2.05055 R29 2.05105 0.00026 0.00055 0.00027 0.00083 2.05187 A1 2.33218 -0.00027 -0.00628 -0.00004 -0.00634 2.32584 A2 1.92237 0.00045 0.00580 -0.00167 0.00411 1.92648 A3 2.04648 0.00020 -0.00117 0.00269 0.00151 2.04799 A4 1.74882 0.00018 0.00606 0.00195 0.00800 1.75682 A5 1.96640 -0.00026 -0.00030 -0.00041 -0.00072 1.96568 A6 1.92237 0.00045 0.00580 -0.00167 0.00411 1.92648 A7 2.33218 -0.00027 -0.00628 -0.00004 -0.00634 2.32584 A8 1.74882 0.00018 0.00606 0.00195 0.00800 1.75682 A9 1.96640 -0.00026 -0.00030 -0.00041 -0.00072 1.96568 A10 2.04648 0.00020 -0.00117 0.00269 0.00151 2.04799 A11 2.21359 -0.00013 -0.00227 0.00082 -0.00144 2.21214 A12 1.99402 0.00015 0.00058 0.00013 0.00071 1.99473 A13 2.07546 -0.00002 0.00170 -0.00094 0.00076 2.07623 A14 2.09728 -0.00005 -0.00165 0.00101 -0.00064 2.09664 A15 2.10574 -0.00010 0.00095 -0.00149 -0.00055 2.10520 A16 2.07799 0.00015 0.00047 0.00063 0.00110 2.07909 A17 2.10014 0.00003 0.00073 -0.00060 0.00014 2.10027 A18 2.08597 0.00006 -0.00145 0.00159 0.00014 2.08611 A19 2.09702 -0.00009 0.00070 -0.00099 -0.00029 2.09673 A20 2.09712 0.00008 0.00022 -0.00001 0.00021 2.09733 A21 2.09166 -0.00003 0.00055 -0.00055 -0.00001 2.09166 A22 2.09417 -0.00005 -0.00084 0.00061 -0.00023 2.09394 A23 2.09115 -0.00008 -0.00052 0.00029 -0.00023 2.09092 A24 2.10232 0.00000 0.00041 -0.00045 -0.00005 2.10228 A25 2.08957 0.00008 0.00006 0.00020 0.00025 2.08982 A26 2.10339 0.00005 -0.00051 0.00013 -0.00038 2.10301 A27 2.08877 0.00015 0.00150 -0.00009 0.00141 2.09018 A28 2.09059 -0.00019 -0.00091 -0.00012 -0.00103 2.08957 A29 2.21359 -0.00013 -0.00227 0.00082 -0.00144 2.21214 A30 1.99402 0.00015 0.00058 0.00013 0.00071 1.99473 A31 2.07546 -0.00002 0.00170 -0.00094 0.00076 2.07623 A32 2.09728 -0.00005 -0.00165 0.00101 -0.00064 2.09664 A33 2.10574 -0.00010 0.00095 -0.00149 -0.00055 2.10520 A34 2.07799 0.00015 0.00047 0.00063 0.00110 2.07909 A35 2.10014 0.00003 0.00073 -0.00060 0.00014 2.10027 A36 2.08597 0.00006 -0.00145 0.00159 0.00014 2.08611 A37 2.09702 -0.00009 0.00070 -0.00099 -0.00029 2.09673 A38 2.09712 0.00008 0.00022 -0.00001 0.00021 2.09733 A39 2.09166 -0.00003 0.00055 -0.00055 -0.00001 2.09166 A40 2.09417 -0.00005 -0.00084 0.00061 -0.00023 2.09394 A41 2.09115 -0.00008 -0.00052 0.00029 -0.00023 2.09092 A42 2.10232 0.00000 0.00041 -0.00045 -0.00005 2.10228 A43 2.08957 0.00008 0.00006 0.00020 0.00025 2.08982 A44 2.10339 0.00005 -0.00051 0.00013 -0.00038 2.10301 A45 2.08877 0.00015 0.00150 -0.00009 0.00141 2.09018 A46 2.09059 -0.00019 -0.00091 -0.00012 -0.00103 2.08957 D1 2.73038 -0.00024 -0.00181 -0.00687 -0.00870 2.72168 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -2.73038 0.00024 0.00181 0.00687 0.00870 -2.72168 D5 0.70787 0.00011 0.01420 0.00539 0.01958 0.72746 D6 -2.41712 0.00007 0.01311 0.00424 0.01734 -2.39978 D7 -0.83613 0.00016 0.02036 0.00235 0.02270 -0.81343 D8 2.32206 0.00013 0.01926 0.00121 0.02046 2.34252 D9 -2.85254 -0.00001 0.01334 -0.00182 0.01153 -2.84101 D10 0.30565 -0.00005 0.01225 -0.00297 0.00928 0.31494 D11 -0.70787 -0.00011 -0.01420 -0.00539 -0.01958 -0.72746 D12 2.41712 -0.00007 -0.01311 -0.00424 -0.01734 2.39978 D13 2.85254 0.00001 -0.01334 0.00182 -0.01153 2.84101 D14 -0.30565 0.00005 -0.01225 0.00297 -0.00928 -0.31494 D15 0.83613 -0.00016 -0.02036 -0.00235 -0.02270 0.81343 D16 -2.32206 -0.00013 -0.01926 -0.00121 -0.02046 -2.34252 D17 3.08025 0.00003 0.00257 -0.00153 0.00104 3.08128 D18 -0.13275 -0.00000 -0.00128 0.00089 -0.00039 -0.13314 D19 -0.04406 -0.00001 0.00144 -0.00274 -0.00130 -0.04536 D20 3.02613 -0.00004 -0.00241 -0.00031 -0.00272 3.02341 D21 -3.05881 0.00000 -0.00095 0.00149 0.00054 -3.05828 D22 0.05093 0.00001 0.00215 -0.00122 0.00093 0.05186 D23 0.06760 0.00003 0.00001 0.00256 0.00257 0.07017 D24 -3.10584 0.00004 0.00311 -0.00015 0.00296 -3.10288 D25 -0.00317 -0.00001 -0.00201 0.00171 -0.00029 -0.00346 D26 3.12684 -0.00003 -0.00376 0.00221 -0.00155 3.12529 D27 -3.07448 0.00003 0.00176 -0.00059 0.00117 -3.07331 D28 0.05553 0.00001 0.00000 -0.00009 -0.00009 0.05544 D29 0.02817 0.00001 0.00110 -0.00045 0.00065 0.02881 D30 -3.13664 -0.00001 -0.00214 0.00177 -0.00037 -3.13700 D31 -3.10177 0.00004 0.00288 -0.00097 0.00191 -3.09986 D32 0.01661 0.00002 -0.00036 0.00126 0.00090 0.01751 D33 -0.00474 0.00001 0.00035 0.00026 0.00062 -0.00412 D34 3.11855 -0.00002 -0.00309 0.00225 -0.00083 3.11772 D35 -3.12309 0.00003 0.00358 -0.00195 0.00163 -3.12146 D36 0.00021 0.00001 0.00014 0.00004 0.00018 0.00038 D37 -0.04345 -0.00003 -0.00083 -0.00138 -0.00220 -0.04565 D38 3.13003 -0.00004 -0.00398 0.00133 -0.00264 3.12739 D39 3.11631 -0.00001 0.00258 -0.00334 -0.00076 3.11555 D40 0.00660 -0.00002 -0.00057 -0.00063 -0.00119 0.00541 D41 -3.08025 -0.00003 -0.00257 0.00153 -0.00104 -3.08128 D42 0.13275 0.00000 0.00128 -0.00089 0.00039 0.13314 D43 0.04406 0.00001 -0.00144 0.00274 0.00130 0.04536 D44 -3.02613 0.00004 0.00241 0.00031 0.00272 -3.02341 D45 3.05881 -0.00000 0.00095 -0.00149 -0.00054 3.05828 D46 -0.05093 -0.00001 -0.00215 0.00122 -0.00093 -0.05186 D47 -0.06760 -0.00003 -0.00001 -0.00256 -0.00257 -0.07017 D48 3.10584 -0.00004 -0.00311 0.00015 -0.00296 3.10288 D49 0.00317 0.00001 0.00201 -0.00171 0.00029 0.00346 D50 -3.12684 0.00003 0.00376 -0.00221 0.00155 -3.12529 D51 3.07448 -0.00003 -0.00176 0.00059 -0.00117 3.07331 D52 -0.05553 -0.00001 -0.00000 0.00009 0.00009 -0.05544 D53 -0.02817 -0.00001 -0.00110 0.00045 -0.00065 -0.02881 D54 3.13664 0.00001 0.00214 -0.00177 0.00037 3.13700 D55 3.10177 -0.00004 -0.00288 0.00097 -0.00191 3.09986 D56 -0.01661 -0.00002 0.00036 -0.00126 -0.00090 -0.01751 D57 0.00474 -0.00001 -0.00035 -0.00026 -0.00062 0.00412 D58 -3.11855 0.00002 0.00309 -0.00225 0.00083 -3.11772 D59 3.12309 -0.00003 -0.00358 0.00195 -0.00163 3.12146 D60 -0.00021 -0.00001 -0.00014 -0.00004 -0.00018 -0.00038 D61 0.04345 0.00003 0.00083 0.00138 0.00220 0.04565 D62 -3.13003 0.00004 0.00398 -0.00133 0.00264 -3.12739 D63 -3.11631 0.00001 -0.00258 0.00334 0.00076 -3.11555 D64 -0.00660 0.00002 0.00057 0.00063 0.00119 -0.00541 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.064168 0.001800 NO RMS Displacement 0.021146 0.001200 NO Predicted change in Energy=-1.737401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016848 0.047391 0.000834 2 6 0 0.016848 0.047391 1.473824 3 1 0 1.035712 0.064103 1.852365 4 35 0 -0.178440 2.115881 0.737329 5 6 0 -0.943326 -0.400328 2.470813 6 6 0 -2.340783 -0.223535 2.434442 7 6 0 -3.138636 -0.771631 3.429563 8 6 0 -2.562635 -1.506791 4.473389 9 6 0 -1.177290 -1.664559 4.539079 10 6 0 -0.369155 -1.093217 3.561215 11 1 0 0.709183 -1.205509 3.620803 12 1 0 -0.724617 -2.214410 5.357739 13 1 0 -3.194609 -1.935528 5.245156 14 1 0 -4.212254 -0.616566 3.400215 15 1 0 -2.797901 0.393186 1.673966 16 6 0 -0.943326 -0.400328 -0.996155 17 6 0 -2.340783 -0.223535 -0.959784 18 6 0 -3.138636 -0.771631 -1.954905 19 6 0 -2.562635 -1.506791 -2.998731 20 6 0 -1.177290 -1.664559 -3.064421 21 6 0 -0.369155 -1.093217 -2.086557 22 1 0 0.709183 -1.205509 -2.146145 23 1 0 -0.724617 -2.214410 -3.883081 24 1 0 -3.194609 -1.935528 -3.770498 25 1 0 -4.212254 -0.616566 -1.925557 26 1 0 -2.797901 0.393186 -0.199308 27 1 0 1.035712 0.064103 -0.377707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472989 0.000000 3 H 2.113416 1.087040 0.000000 4 Br 2.204362 2.204362 2.631969 0.000000 5 C 2.687598 1.454777 2.124798 3.149813 0.000000 6 C 3.399157 2.560198 3.438352 3.609540 1.409065 7 C 4.731179 3.801683 4.539955 4.934431 2.424140 8 C 5.391935 4.250483 4.720760 5.724184 2.802986 9 C 4.995238 3.708441 3.886398 5.453690 2.435312 10 C 3.758496 2.409811 2.496639 4.278903 1.413770 11 H 3.892719 2.580428 2.201343 4.487085 2.168313 12 H 5.861906 4.555251 4.536301 6.355935 3.416587 13 H 6.461295 5.335576 5.779720 6.769911 3.888713 14 H 5.466438 4.694373 5.513647 5.552376 3.405355 15 H 3.292682 2.842964 3.851845 3.272085 2.168888 16 C 1.454777 2.687598 3.499480 3.149813 3.466969 17 C 2.560198 3.399157 4.403593 3.609540 3.708522 18 C 3.801683 4.731179 5.711299 4.934431 4.954214 19 C 4.250483 5.391935 6.240909 5.724184 5.810537 20 C 3.708441 4.995238 5.662194 5.453690 5.682591 21 C 2.409811 3.758496 4.339142 4.278903 4.645363 22 H 2.580428 3.892719 4.207924 4.487085 4.969447 23 H 4.555251 5.861906 6.417610 6.355935 6.611406 24 H 5.335576 6.461295 7.315103 6.769911 6.810219 25 H 4.694373 5.466438 6.502089 5.552376 5.482766 26 H 2.842964 3.292682 4.360533 3.272085 3.346440 27 H 1.087040 2.113416 2.230073 2.631969 3.499480 6 7 8 9 10 6 C 0.000000 7 C 1.388253 0.000000 8 C 2.419354 1.400647 0.000000 9 C 2.803528 2.423887 1.395846 0.000000 10 C 2.431724 2.791197 2.411319 1.391306 0.000000 11 H 3.416727 3.876924 3.394476 2.147729 1.085805 12 H 3.888604 3.409833 2.158960 1.085104 2.147306 13 H 3.400008 2.157352 1.085740 2.154424 3.395340 14 H 2.142335 1.085155 2.159965 3.406803 3.875891 15 H 1.080567 2.134249 3.391465 3.881954 3.416125 16 C 3.708522 4.954214 5.810537 5.682591 4.645363 17 C 3.394225 4.494813 5.587068 5.802393 5.008303 18 C 4.494813 5.384468 6.495783 6.842224 6.180698 19 C 5.587068 6.495783 7.472120 7.665681 6.929307 20 C 5.802393 6.842224 7.665681 7.603501 6.699148 21 C 5.008303 6.180698 6.929307 6.699148 5.647773 22 H 5.590021 6.788408 7.390115 6.961446 5.809422 23 H 6.818113 7.834785 8.585431 8.452220 7.536642 24 H 6.493167 7.293741 8.279184 8.555237 7.902322 25 H 4.760932 5.463883 6.667853 7.218090 6.715749 26 H 2.743345 3.826435 5.049690 5.414149 4.716963 27 H 4.403593 5.711299 6.240909 5.662194 4.339142 11 12 13 14 15 11 H 0.000000 12 H 2.467916 0.000000 13 H 4.290809 2.488234 0.000000 14 H 4.961458 4.306810 2.485774 0.000000 15 H 4.318060 4.966713 4.281785 2.449476 0.000000 16 C 4.969447 6.611406 6.810219 5.482766 3.346440 17 C 5.590021 6.818113 6.493167 4.760932 2.743345 18 C 6.788408 7.834785 7.293741 5.463883 3.826435 19 C 7.390115 8.585431 8.279184 6.667853 5.049690 20 C 6.961446 8.452220 8.555237 7.218090 5.414149 21 C 5.809422 7.536642 7.902322 6.715749 4.716963 22 H 5.766948 7.705967 8.390700 7.438381 5.426667 23 H 7.705967 9.240819 9.460620 8.231836 6.479107 24 H 8.390700 9.460620 9.015654 7.361684 5.934853 25 H 7.438381 8.231836 7.361684 5.325773 3.997070 26 H 5.426667 6.479107 5.934853 3.997070 1.873275 27 H 4.207924 6.417610 7.315103 6.502089 4.360533 16 17 18 19 20 16 C 0.000000 17 C 1.409065 0.000000 18 C 2.424140 1.388253 0.000000 19 C 2.802986 2.419354 1.400647 0.000000 20 C 2.435312 2.803528 2.423887 1.395846 0.000000 21 C 1.413770 2.431724 2.791197 2.411319 1.391306 22 H 2.168313 3.416727 3.876924 3.394476 2.147729 23 H 3.416587 3.888604 3.409833 2.158960 1.085104 24 H 3.888713 3.400008 2.157352 1.085740 2.154424 25 H 3.405355 2.142335 1.085155 2.159965 3.406803 26 H 2.168888 1.080567 2.134249 3.391465 3.881954 27 H 2.124798 3.438352 4.539955 4.720760 3.886398 21 22 23 24 25 21 C 0.000000 22 H 1.085805 0.000000 23 H 2.147306 2.467916 0.000000 24 H 3.395340 4.290809 2.488234 0.000000 25 H 3.875891 4.961458 4.306810 2.485774 0.000000 26 H 3.416125 4.318060 4.966713 4.281785 2.449476 27 H 2.496639 2.201343 4.536301 5.779720 5.513647 26 27 26 H 0.000000 27 H 3.851845 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762902 0.888003 0.736495 2 6 0 0.762902 0.888003 -0.736495 3 1 0 1.385596 1.694610 -1.115036 4 35 0 2.303975 -0.505511 -0.000000 5 6 0 -0.170138 0.386184 -1.733484 6 6 0 -0.864146 -0.839579 -1.697113 7 6 0 -1.780566 -1.151274 -2.692234 8 6 0 -2.025325 -0.249980 -3.736060 9 6 0 -1.323313 0.954698 -3.801750 10 6 0 -0.382112 1.260732 -2.823886 11 1 0 0.172753 2.192154 -2.883474 12 1 0 -1.493302 1.646329 -4.620410 13 1 0 -2.746882 -0.500103 -4.507827 14 1 0 -2.298327 -2.104492 -2.662886 15 1 0 -0.643219 -1.574762 -0.936637 16 6 0 -0.170138 0.386184 1.733484 17 6 0 -0.864146 -0.839579 1.697113 18 6 0 -1.780566 -1.151274 2.692234 19 6 0 -2.025325 -0.249980 3.736060 20 6 0 -1.323313 0.954698 3.801750 21 6 0 -0.382112 1.260732 2.823886 22 1 0 0.172753 2.192154 2.883474 23 1 0 -1.493302 1.646329 4.620410 24 1 0 -2.746882 -0.500103 4.507827 25 1 0 -2.298327 -2.104492 2.662886 26 1 0 -0.643219 -1.574762 0.936637 27 1 0 1.385596 1.694610 1.115036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672694 0.3351924 0.2496004 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1212.5408450234 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= 4.34D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000000 -0.000000 -0.003390 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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= 14480427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1371 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2183. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-14 for 1548 1496. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -3112.20245614 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 -0.000058854 0.000086067 -0.000099746 2 6 -0.000058854 0.000086067 0.000099746 3 1 -0.000070604 0.000010389 0.000018029 4 35 0.000054652 -0.000106636 0.000000000 5 6 0.000293665 -0.000053530 -0.000152550 6 6 -0.000242163 -0.000037454 0.000199285 7 6 0.000000606 0.000090312 -0.000144333 8 6 -0.000020722 -0.000033637 0.000028833 9 6 0.000081926 0.000013423 -0.000009563 10 6 -0.000060601 -0.000019923 -0.000013650 11 1 -0.000018936 0.000009638 -0.000009693 12 1 -0.000027458 0.000003323 -0.000005435 13 1 -0.000011005 0.000005559 -0.000011203 14 1 0.000013946 -0.000023907 0.000045618 15 1 0.000092873 0.000003056 0.000050183 16 6 0.000293665 -0.000053530 0.000152550 17 6 -0.000242163 -0.000037454 -0.000199285 18 6 0.000000606 0.000090312 0.000144333 19 6 -0.000020722 -0.000033637 -0.000028833 20 6 0.000081926 0.000013423 0.000009563 21 6 -0.000060601 -0.000019923 0.000013650 22 1 -0.000018936 0.000009638 0.000009693 23 1 -0.000027458 0.000003323 0.000005435 24 1 -0.000011005 0.000005559 0.000011203 25 1 0.000013946 -0.000023907 -0.000045618 26 1 0.000092873 0.000003056 -0.000050183 27 1 -0.000070604 0.000010389 -0.000018029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293665 RMS 0.000086609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137413 RMS 0.000050253 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= -2.60D-05 DEPred=-1.74D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 5.0454D-01 1.9896D-01 Trust test= 1.50D+00 RLast= 6.63D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00437 0.01430 0.01730 0.01757 0.01945 Eigenvalues --- 0.01946 0.02043 0.02067 0.02093 0.02102 Eigenvalues --- 0.02104 0.02138 0.02142 0.02145 0.02150 Eigenvalues --- 0.02176 0.02182 0.02189 0.02196 0.02248 Eigenvalues --- 0.02884 0.03288 0.03471 0.06986 0.09029 Eigenvalues --- 0.13364 0.15367 0.15547 0.15843 0.15960 Eigenvalues --- 0.15992 0.15995 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16009 0.16567 0.19893 0.21935 Eigenvalues --- 0.21990 0.22000 0.22299 0.23455 0.23647 Eigenvalues --- 0.23947 0.24997 0.33945 0.35032 0.35134 Eigenvalues --- 0.35175 0.35201 0.35299 0.35299 0.35362 Eigenvalues --- 0.35363 0.35383 0.35422 0.35654 0.35910 Eigenvalues --- 0.37194 0.38266 0.40154 0.40446 0.41616 Eigenvalues --- 0.41824 0.44332 0.44535 0.45095 0.46271 Eigenvalues --- 0.46398 0.47249 0.47455 0.47642 0.74376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.14867285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31109 -0.24832 0.05862 -0.11447 -0.00692 Iteration 1 RMS(Cart)= 0.00998732 RMS(Int)= 0.00001918 Iteration 2 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 3.01D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78355 0.00011 0.00020 -0.00004 0.00016 2.78370 R2 4.16564 -0.00006 -0.00498 0.00050 -0.00447 4.16117 R3 2.74913 -0.00007 0.00116 -0.00072 0.00045 2.74958 R4 2.05421 -0.00006 0.00019 -0.00025 -0.00006 2.05414 R5 2.05421 -0.00006 0.00019 -0.00025 -0.00006 2.05414 R6 4.16564 -0.00006 -0.00498 0.00050 -0.00447 4.16117 R7 2.74913 -0.00007 0.00116 -0.00072 0.00045 2.74958 R8 2.66275 0.00013 -0.00044 0.00042 -0.00003 2.66272 R9 2.67164 -0.00004 -0.00027 -0.00004 -0.00030 2.67133 R10 2.62342 -0.00009 0.00028 -0.00032 -0.00004 2.62338 R11 2.04198 -0.00007 0.00012 -0.00005 0.00007 2.04204 R12 2.64684 0.00001 -0.00018 0.00014 -0.00003 2.64680 R13 2.05065 -0.00002 0.00006 -0.00008 -0.00002 2.05062 R14 2.63777 0.00003 -0.00003 0.00010 0.00007 2.63784 R15 2.05175 -0.00000 0.00002 -0.00002 0.00000 2.05175 R16 2.62919 -0.00002 0.00015 -0.00008 0.00007 2.62926 R17 2.05055 -0.00002 0.00004 -0.00006 -0.00002 2.05053 R18 2.05187 -0.00002 0.00009 -0.00009 -0.00001 2.05187 R19 2.66275 0.00013 -0.00044 0.00042 -0.00003 2.66272 R20 2.67164 -0.00004 -0.00027 -0.00004 -0.00030 2.67133 R21 2.62342 -0.00009 0.00028 -0.00032 -0.00004 2.62338 R22 2.04198 -0.00007 0.00012 -0.00005 0.00007 2.04204 R23 2.64684 0.00001 -0.00018 0.00014 -0.00003 2.64680 R24 2.05065 -0.00002 0.00006 -0.00008 -0.00002 2.05062 R25 2.63777 0.00003 -0.00003 0.00010 0.00007 2.63784 R26 2.05175 -0.00000 0.00002 -0.00002 0.00000 2.05175 R27 2.62919 -0.00002 0.00015 -0.00008 0.00007 2.62926 R28 2.05055 -0.00002 0.00004 -0.00006 -0.00002 2.05053 R29 2.05187 -0.00002 0.00009 -0.00009 -0.00001 2.05187 A1 2.32584 0.00013 -0.00201 -0.00028 -0.00229 2.32355 A2 1.92648 -0.00004 0.00104 0.00034 0.00138 1.92786 A3 2.04799 0.00008 -0.00008 0.00076 0.00067 2.04866 A4 1.75682 -0.00002 0.00301 -0.00088 0.00213 1.75895 A5 1.96568 -0.00010 0.00013 -0.00008 0.00004 1.96572 A6 1.92648 -0.00004 0.00104 0.00034 0.00138 1.92786 A7 2.32584 0.00013 -0.00201 -0.00028 -0.00229 2.32355 A8 1.75682 -0.00002 0.00301 -0.00088 0.00213 1.75895 A9 1.96568 -0.00010 0.00013 -0.00008 0.00004 1.96572 A10 2.04799 0.00008 -0.00008 0.00076 0.00067 2.04866 A11 2.21214 0.00014 -0.00020 -0.00009 -0.00029 2.21185 A12 1.99473 -0.00005 -0.00018 0.00035 0.00017 1.99490 A13 2.07623 -0.00008 0.00039 -0.00026 0.00013 2.07635 A14 2.09664 0.00007 -0.00023 0.00026 0.00004 2.09668 A15 2.10520 -0.00010 0.00015 -0.00078 -0.00063 2.10457 A16 2.07909 0.00003 0.00004 0.00053 0.00058 2.07966 A17 2.10027 -0.00002 0.00005 -0.00017 -0.00011 2.10016 A18 2.08611 0.00006 -0.00019 0.00048 0.00030 2.08640 A19 2.09673 -0.00004 0.00013 -0.00032 -0.00019 2.09655 A20 2.09733 -0.00001 -0.00006 0.00004 -0.00002 2.09731 A21 2.09166 -0.00001 0.00009 -0.00013 -0.00005 2.09161 A22 2.09394 0.00002 -0.00003 0.00009 0.00006 2.09399 A23 2.09092 0.00001 0.00007 0.00001 0.00008 2.09099 A24 2.10228 -0.00003 0.00001 -0.00017 -0.00015 2.10212 A25 2.08982 0.00002 -0.00009 0.00016 0.00007 2.08990 A26 2.10301 0.00004 -0.00026 0.00010 -0.00016 2.10285 A27 2.09018 -0.00003 0.00028 -0.00016 0.00012 2.09030 A28 2.08957 -0.00001 -0.00002 0.00006 0.00004 2.08961 A29 2.21214 0.00014 -0.00020 -0.00009 -0.00029 2.21185 A30 1.99473 -0.00005 -0.00018 0.00035 0.00017 1.99490 A31 2.07623 -0.00008 0.00039 -0.00026 0.00013 2.07635 A32 2.09664 0.00007 -0.00023 0.00026 0.00004 2.09668 A33 2.10520 -0.00010 0.00015 -0.00078 -0.00063 2.10457 A34 2.07909 0.00003 0.00004 0.00053 0.00058 2.07966 A35 2.10027 -0.00002 0.00005 -0.00017 -0.00011 2.10016 A36 2.08611 0.00006 -0.00019 0.00048 0.00030 2.08640 A37 2.09673 -0.00004 0.00013 -0.00032 -0.00019 2.09655 A38 2.09733 -0.00001 -0.00006 0.00004 -0.00002 2.09731 A39 2.09166 -0.00001 0.00009 -0.00013 -0.00005 2.09161 A40 2.09394 0.00002 -0.00003 0.00009 0.00006 2.09399 A41 2.09092 0.00001 0.00007 0.00001 0.00008 2.09099 A42 2.10228 -0.00003 0.00001 -0.00017 -0.00015 2.10212 A43 2.08982 0.00002 -0.00009 0.00016 0.00007 2.08990 A44 2.10301 0.00004 -0.00026 0.00010 -0.00016 2.10285 A45 2.09018 -0.00003 0.00028 -0.00016 0.00012 2.09030 A46 2.08957 -0.00001 -0.00002 0.00006 0.00004 2.08961 D1 2.72168 -0.00006 -0.00243 -0.00003 -0.00245 2.71922 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -2.72168 0.00006 0.00243 0.00003 0.00245 -2.71922 D5 0.72746 0.00011 0.00864 0.00014 0.00878 0.73623 D6 -2.39978 0.00010 0.00808 0.00061 0.00869 -2.39109 D7 -0.81343 -0.00000 0.01036 -0.00050 0.00986 -0.80356 D8 2.34252 -0.00001 0.00981 -0.00003 0.00978 2.35230 D9 -2.84101 0.00006 0.00631 0.00019 0.00650 -2.83451 D10 0.31494 0.00005 0.00576 0.00065 0.00642 0.32135 D11 -0.72746 -0.00011 -0.00864 -0.00014 -0.00878 -0.73623 D12 2.39978 -0.00010 -0.00808 -0.00061 -0.00869 2.39109 D13 2.84101 -0.00006 -0.00631 -0.00019 -0.00650 2.83451 D14 -0.31494 -0.00005 -0.00576 -0.00065 -0.00642 -0.32135 D15 0.81343 0.00000 -0.01036 0.00050 -0.00986 0.80356 D16 -2.34252 0.00001 -0.00981 0.00003 -0.00978 -2.35230 D17 3.08128 -0.00001 0.00005 -0.00069 -0.00063 3.08065 D18 -0.13314 -0.00002 -0.00044 -0.00042 -0.00086 -0.13400 D19 -0.04536 -0.00002 -0.00052 -0.00021 -0.00072 -0.04608 D20 3.02341 -0.00002 -0.00101 0.00006 -0.00095 3.02246 D21 -3.05828 0.00001 0.00032 0.00047 0.00079 -3.05748 D22 0.05186 0.00000 0.00029 0.00048 0.00077 0.05263 D23 0.07017 0.00002 0.00082 0.00005 0.00087 0.07104 D24 -3.10288 0.00001 0.00079 0.00006 0.00084 -3.10204 D25 -0.00346 0.00000 -0.00001 0.00003 0.00002 -0.00344 D26 3.12529 -0.00000 -0.00025 0.00010 -0.00015 3.12514 D27 -3.07331 0.00002 0.00047 -0.00018 0.00029 -3.07302 D28 0.05544 0.00001 0.00023 -0.00011 0.00012 0.05556 D29 0.02881 0.00001 0.00022 0.00032 0.00054 0.02935 D30 -3.13700 0.00000 -0.00009 0.00009 0.00000 -3.13700 D31 -3.09986 0.00001 0.00047 0.00024 0.00071 -3.09915 D32 0.01751 0.00000 0.00016 0.00002 0.00017 0.01768 D33 -0.00412 -0.00001 0.00009 -0.00047 -0.00038 -0.00450 D34 3.11772 -0.00001 -0.00027 -0.00022 -0.00049 3.11723 D35 -3.12146 -0.00000 0.00040 -0.00024 0.00015 -3.12130 D36 0.00038 0.00000 0.00004 0.00001 0.00005 0.00043 D37 -0.04565 -0.00000 -0.00060 0.00028 -0.00032 -0.04597 D38 3.12739 0.00000 -0.00057 0.00028 -0.00030 3.12709 D39 3.11555 -0.00001 -0.00024 0.00003 -0.00022 3.11534 D40 0.00541 -0.00000 -0.00022 0.00002 -0.00019 0.00522 D41 -3.08128 0.00001 -0.00005 0.00069 0.00063 -3.08065 D42 0.13314 0.00002 0.00044 0.00042 0.00086 0.13400 D43 0.04536 0.00002 0.00052 0.00021 0.00072 0.04608 D44 -3.02341 0.00002 0.00101 -0.00006 0.00095 -3.02246 D45 3.05828 -0.00001 -0.00032 -0.00047 -0.00079 3.05748 D46 -0.05186 -0.00000 -0.00029 -0.00048 -0.00077 -0.05263 D47 -0.07017 -0.00002 -0.00082 -0.00005 -0.00087 -0.07104 D48 3.10288 -0.00001 -0.00079 -0.00006 -0.00084 3.10204 D49 0.00346 -0.00000 0.00001 -0.00003 -0.00002 0.00344 D50 -3.12529 0.00000 0.00025 -0.00010 0.00015 -3.12514 D51 3.07331 -0.00002 -0.00047 0.00018 -0.00029 3.07302 D52 -0.05544 -0.00001 -0.00023 0.00011 -0.00012 -0.05556 D53 -0.02881 -0.00001 -0.00022 -0.00032 -0.00054 -0.02935 D54 3.13700 -0.00000 0.00009 -0.00009 -0.00000 3.13700 D55 3.09986 -0.00001 -0.00047 -0.00024 -0.00071 3.09915 D56 -0.01751 -0.00000 -0.00016 -0.00002 -0.00017 -0.01768 D57 0.00412 0.00001 -0.00009 0.00047 0.00038 0.00450 D58 -3.11772 0.00001 0.00027 0.00022 0.00049 -3.11723 D59 3.12146 0.00000 -0.00040 0.00024 -0.00015 3.12130 D60 -0.00038 -0.00000 -0.00004 -0.00001 -0.00005 -0.00043 D61 0.04565 0.00000 0.00060 -0.00028 0.00032 0.04597 D62 -3.12739 -0.00000 0.00057 -0.00028 0.00030 -3.12709 D63 -3.11555 0.00001 0.00024 -0.00003 0.00022 -3.11534 D64 -0.00541 0.00000 0.00022 -0.00002 0.00019 -0.00522 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030807 0.001800 NO RMS Displacement 0.009994 0.001200 NO Predicted change in Energy=-2.570778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018077 0.056643 0.000793 2 6 0 0.018077 0.056643 1.473865 3 1 0 1.036357 0.075033 1.853797 4 35 0 -0.184086 2.121933 0.737329 5 6 0 -0.942472 -0.396067 2.468584 6 6 0 -2.339565 -0.216188 2.433954 7 6 0 -3.138262 -0.769956 3.425224 8 6 0 -2.563351 -1.513901 4.463388 9 6 0 -1.178210 -1.674327 4.527746 10 6 0 -0.369194 -1.097258 3.553929 11 1 0 0.708982 -1.211462 3.612736 12 1 0 -0.726446 -2.230712 5.342469 13 1 0 -3.195938 -1.947044 5.232186 14 1 0 -4.211573 -0.612542 3.397670 15 1 0 -2.795044 0.407359 1.678023 16 6 0 -0.942472 -0.396067 -0.993926 17 6 0 -2.339565 -0.216188 -0.959296 18 6 0 -3.138262 -0.769956 -1.950566 19 6 0 -2.563351 -1.513901 -2.988730 20 6 0 -1.178210 -1.674327 -3.053088 21 6 0 -0.369194 -1.097258 -2.079271 22 1 0 0.708982 -1.211462 -2.138078 23 1 0 -0.726446 -2.230712 -3.867811 24 1 0 -3.195938 -1.947044 -3.757528 25 1 0 -4.211573 -0.612542 -1.923012 26 1 0 -2.795044 0.407359 -0.203365 27 1 0 1.036357 0.075033 -0.379139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473073 0.000000 3 H 2.114440 1.087006 0.000000 4 Br 2.201995 2.201995 2.631688 0.000000 5 C 2.686558 1.455014 2.125009 3.148447 0.000000 6 C 3.398998 2.560211 3.437767 3.604363 1.409051 7 C 4.729954 3.801781 4.539916 4.931019 2.424138 8 C 5.389353 4.250602 4.721501 5.723959 2.802863 9 C 4.992060 3.708577 3.887747 5.455927 2.435091 10 C 3.755828 2.410006 2.498057 4.281436 1.413609 11 H 3.889932 2.580737 2.203658 4.491888 2.168237 12 H 5.858311 4.555480 4.538146 6.359795 3.416402 13 H 6.458493 5.335694 5.780540 6.769902 3.888590 14 H 5.465942 4.694546 5.513354 5.547559 3.405449 15 H 3.293897 2.842241 3.849802 3.262173 2.168526 16 C 1.455014 2.686558 3.499604 3.148447 3.462511 17 C 2.560211 3.398998 4.403993 3.604363 3.706020 18 C 3.801781 4.729954 5.710921 4.931019 4.948755 19 C 4.250602 5.389353 6.239605 5.723959 5.801644 20 C 3.708577 4.992060 5.660573 5.455927 5.672600 21 C 2.410006 3.755828 4.338071 4.281436 4.637166 22 H 2.580737 3.889932 4.206816 4.491888 4.961200 23 H 4.555480 5.858311 6.415663 6.359795 6.600189 24 H 5.335694 6.458493 7.313555 6.769902 6.800597 25 H 4.694546 5.465942 6.502139 5.547559 5.479051 26 H 2.842241 3.293897 4.361421 3.262173 3.349154 27 H 1.087006 2.114440 2.232935 2.631688 3.499604 6 7 8 9 10 6 C 0.000000 7 C 1.388233 0.000000 8 C 2.419244 1.400629 0.000000 9 C 2.803370 2.423890 1.395885 0.000000 10 C 2.431665 2.791313 2.411438 1.391343 0.000000 11 H 3.416685 3.877031 3.394590 2.147785 1.085801 12 H 3.888434 3.409764 2.158894 1.085094 2.147376 13 H 3.399903 2.157308 1.085740 2.154492 3.395463 14 H 2.142489 1.085143 2.159824 3.406721 3.875983 15 H 1.080603 2.134615 3.391634 3.881816 3.415794 16 C 3.706020 4.948755 5.801644 5.672600 4.637166 17 C 3.393249 4.490945 5.580290 5.795045 5.002784 18 C 4.490945 5.375790 6.482498 6.828486 6.170440 19 C 5.580290 6.482498 7.452118 7.644721 6.913342 20 C 5.795045 6.828486 7.644721 7.580834 6.681331 21 C 5.002784 6.170440 6.913342 6.681331 5.633200 22 H 5.584593 6.778387 7.374210 6.943266 5.794346 23 H 6.809750 7.819145 8.561361 8.426092 7.516287 24 H 6.485652 7.278791 8.256588 8.531786 7.884797 25 H 4.758640 5.457142 6.656965 7.207007 6.707884 26 H 2.748040 3.830212 5.052079 5.415809 4.718674 27 H 4.403993 5.710921 6.239605 5.660573 4.338071 11 12 13 14 15 11 H 0.000000 12 H 2.468057 0.000000 13 H 4.290933 2.488176 0.000000 14 H 4.961534 4.306603 2.485530 0.000000 15 H 4.317626 4.966557 4.282056 2.450293 0.000000 16 C 4.961200 6.600189 6.800597 5.479051 3.349154 17 C 5.584593 6.809750 6.485652 4.758640 2.748040 18 C 6.778387 7.819145 7.278791 5.457142 3.830212 19 C 7.374210 8.561361 8.256588 6.656965 5.052079 20 C 6.943266 8.426092 8.531786 7.207007 5.415809 21 C 5.794346 7.516287 7.884797 6.707884 4.718674 22 H 5.750813 7.684914 8.373188 7.430684 5.427836 23 H 7.684914 9.210280 9.433388 8.218990 6.480339 24 H 8.373188 9.433388 8.989715 7.349100 5.937100 25 H 7.430684 8.218990 7.349100 5.320682 4.001775 26 H 5.427836 6.480339 5.937100 4.001775 1.881388 27 H 4.206816 6.415663 7.313555 6.502139 4.361421 16 17 18 19 20 16 C 0.000000 17 C 1.409051 0.000000 18 C 2.424138 1.388233 0.000000 19 C 2.802863 2.419244 1.400629 0.000000 20 C 2.435091 2.803370 2.423890 1.395885 0.000000 21 C 1.413609 2.431665 2.791313 2.411438 1.391343 22 H 2.168237 3.416685 3.877031 3.394590 2.147785 23 H 3.416402 3.888434 3.409764 2.158894 1.085094 24 H 3.888590 3.399903 2.157308 1.085740 2.154492 25 H 3.405449 2.142489 1.085143 2.159824 3.406721 26 H 2.168526 1.080603 2.134615 3.391634 3.881816 27 H 2.125009 3.437767 4.539916 4.721501 3.887747 21 22 23 24 25 21 C 0.000000 22 H 1.085801 0.000000 23 H 2.147376 2.468057 0.000000 24 H 3.395463 4.290933 2.488176 0.000000 25 H 3.875983 4.961534 4.306603 2.485530 0.000000 26 H 3.415794 4.317626 4.966557 4.282056 2.450293 27 H 2.498057 2.203658 4.538146 5.780540 5.513354 26 27 26 H 0.000000 27 H 3.849802 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766346 0.889099 0.736536 2 6 0 0.766346 0.889099 -0.736536 3 1 0 1.386279 1.697132 -1.116468 4 35 0 2.307235 -0.500850 -0.000000 5 6 0 -0.168583 0.385605 -1.731255 6 6 0 -0.854176 -0.844919 -1.696625 7 6 0 -1.774197 -1.158186 -2.687895 8 6 0 -2.030865 -0.253698 -3.726059 9 6 0 -1.336730 0.955652 -3.790417 10 6 0 -0.391835 1.263372 -2.816600 11 1 0 0.157052 2.198373 -2.875407 12 1 0 -1.515734 1.649635 -4.605140 13 1 0 -2.755157 -0.505055 -4.494857 14 1 0 -2.285441 -2.114954 -2.660341 15 1 0 -0.623364 -1.581803 -0.940694 16 6 0 -0.168583 0.385605 1.731255 17 6 0 -0.854176 -0.844919 1.696625 18 6 0 -1.774197 -1.158186 2.687895 19 6 0 -2.030865 -0.253698 3.726059 20 6 0 -1.336730 0.955652 3.790417 21 6 0 -0.391835 1.263372 2.816600 22 1 0 0.157052 2.198373 2.875407 23 1 0 -1.515734 1.649635 4.605140 24 1 0 -2.755157 -0.505055 4.494857 25 1 0 -2.285441 -2.114954 2.660341 26 1 0 -0.623364 -1.581803 0.940694 27 1 0 1.386279 1.697132 1.116468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5655461 0.3364117 0.2501329 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1213.0311402089 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= 4.35D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 -0.001607 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') 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= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 336. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2170 1705. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 6.53D-15 for 1370 1344. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -3112.20246019 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000050863 -0.000053606 -0.000058529 2 6 -0.000050863 -0.000053606 0.000058529 3 1 -0.000006728 0.000041474 -0.000041827 4 35 0.000055188 0.000038204 -0.000000000 5 6 0.000129553 -0.000011203 -0.000060162 6 6 -0.000127309 -0.000036512 0.000083177 7 6 0.000003856 0.000052908 -0.000082931 8 6 0.000018924 -0.000011061 0.000036832 9 6 -0.000003262 -0.000001273 -0.000008254 10 6 -0.000011064 0.000001323 -0.000006763 11 1 -0.000008428 -0.000001540 -0.000015768 12 1 -0.000009303 0.000000718 -0.000002452 13 1 -0.000006317 -0.000000193 -0.000008715 14 1 0.000004320 -0.000010596 0.000016402 15 1 0.000039027 0.000010460 -0.000003821 16 6 0.000129553 -0.000011203 0.000060162 17 6 -0.000127309 -0.000036512 -0.000083177 18 6 0.000003856 0.000052908 0.000082931 19 6 0.000018924 -0.000011061 -0.000036832 20 6 -0.000003262 -0.000001273 0.000008254 21 6 -0.000011064 0.000001323 0.000006763 22 1 -0.000008428 -0.000001540 0.000015768 23 1 -0.000009303 0.000000718 0.000002452 24 1 -0.000006317 -0.000000193 0.000008715 25 1 0.000004320 -0.000010596 -0.000016402 26 1 0.000039027 0.000010460 0.000003821 27 1 -0.000006728 0.000041474 0.000041827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129553 RMS 0.000042745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068679 RMS 0.000022201 Search for a local minimum. Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.06D-06 DEPred=-2.57D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2495D-02 Trust test= 1.58D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00343 0.01430 0.01730 0.01769 0.01945 Eigenvalues --- 0.01945 0.02043 0.02065 0.02093 0.02100 Eigenvalues --- 0.02104 0.02142 0.02142 0.02146 0.02150 Eigenvalues --- 0.02178 0.02182 0.02189 0.02194 0.02265 Eigenvalues --- 0.02895 0.03288 0.03475 0.06965 0.09005 Eigenvalues --- 0.12741 0.15540 0.15546 0.15871 0.15959 Eigenvalues --- 0.15992 0.15995 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.16007 0.16731 0.19894 0.21909 Eigenvalues --- 0.21989 0.22000 0.22337 0.23452 0.23454 Eigenvalues --- 0.23959 0.24997 0.33974 0.35032 0.35069 Eigenvalues --- 0.35198 0.35201 0.35298 0.35299 0.35360 Eigenvalues --- 0.35362 0.35383 0.35421 0.35533 0.35910 Eigenvalues --- 0.37120 0.38266 0.40151 0.40446 0.41615 Eigenvalues --- 0.41814 0.44332 0.44449 0.45095 0.46270 Eigenvalues --- 0.46399 0.47226 0.47554 0.47642 0.75819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.04103932D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46987 -0.50026 -0.03077 0.05311 -0.00033 RFO-DIIS coefs: 0.00839 Iteration 1 RMS(Cart)= 0.00429688 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78370 -0.00004 -0.00006 -0.00005 -0.00012 2.78359 R2 4.16117 0.00002 -0.00148 0.00063 -0.00085 4.16032 R3 2.74958 -0.00005 0.00010 -0.00011 -0.00001 2.74957 R4 2.05414 -0.00002 -0.00013 0.00011 -0.00002 2.05412 R5 2.05414 -0.00002 -0.00013 0.00011 -0.00002 2.05412 R6 4.16117 0.00002 -0.00148 0.00063 -0.00085 4.16032 R7 2.74958 -0.00005 0.00010 -0.00011 -0.00001 2.74957 R8 2.66272 0.00007 0.00006 0.00007 0.00012 2.66285 R9 2.67133 -0.00003 -0.00018 0.00006 -0.00013 2.67121 R10 2.62338 -0.00006 -0.00004 -0.00009 -0.00013 2.62325 R11 2.04204 -0.00001 -0.00005 0.00009 0.00005 2.04209 R12 2.64680 0.00003 -0.00003 0.00011 0.00008 2.64689 R13 2.05062 -0.00001 -0.00003 0.00002 -0.00001 2.05061 R14 2.63784 -0.00000 0.00005 -0.00007 -0.00002 2.63782 R15 2.05175 -0.00000 -0.00001 0.00000 -0.00000 2.05175 R16 2.62926 0.00000 0.00004 -0.00001 0.00003 2.62929 R17 2.05053 -0.00001 -0.00003 0.00002 -0.00001 2.05052 R18 2.05187 -0.00001 -0.00006 0.00006 -0.00000 2.05186 R19 2.66272 0.00007 0.00006 0.00007 0.00012 2.66285 R20 2.67133 -0.00003 -0.00018 0.00006 -0.00013 2.67121 R21 2.62338 -0.00006 -0.00004 -0.00009 -0.00013 2.62325 R22 2.04204 -0.00001 -0.00005 0.00009 0.00005 2.04209 R23 2.64680 0.00003 -0.00003 0.00011 0.00008 2.64689 R24 2.05062 -0.00001 -0.00003 0.00002 -0.00001 2.05061 R25 2.63784 -0.00000 0.00005 -0.00007 -0.00002 2.63782 R26 2.05175 -0.00000 -0.00001 0.00000 -0.00000 2.05175 R27 2.62926 0.00000 0.00004 -0.00001 0.00003 2.62929 R28 2.05053 -0.00001 -0.00003 0.00002 -0.00001 2.05052 R29 2.05187 -0.00001 -0.00006 0.00006 -0.00000 2.05186 A1 2.32355 -0.00004 -0.00063 -0.00029 -0.00092 2.32263 A2 1.92786 -0.00002 0.00028 -0.00003 0.00024 1.92810 A3 2.04866 0.00005 0.00028 0.00026 0.00055 2.04921 A4 1.75895 -0.00007 0.00056 -0.00044 0.00013 1.75908 A5 1.96572 0.00005 0.00006 0.00031 0.00037 1.96609 A6 1.92786 -0.00002 0.00028 -0.00003 0.00024 1.92810 A7 2.32355 -0.00004 -0.00063 -0.00029 -0.00092 2.32263 A8 1.75895 -0.00007 0.00056 -0.00044 0.00013 1.75908 A9 1.96572 0.00005 0.00006 0.00031 0.00037 1.96609 A10 2.04866 0.00005 0.00028 0.00026 0.00055 2.04921 A11 2.21185 0.00001 0.00002 -0.00013 -0.00012 2.21173 A12 1.99490 0.00000 0.00000 0.00009 0.00009 1.99499 A13 2.07635 -0.00002 -0.00002 0.00004 0.00002 2.07637 A14 2.09668 0.00002 0.00010 -0.00005 0.00005 2.09673 A15 2.10457 -0.00005 -0.00029 -0.00014 -0.00044 2.10413 A16 2.07966 0.00003 0.00020 0.00018 0.00038 2.08004 A17 2.10016 -0.00001 -0.00008 0.00001 -0.00007 2.10009 A18 2.08640 0.00003 0.00018 0.00003 0.00021 2.08661 A19 2.09655 -0.00001 -0.00009 -0.00004 -0.00014 2.09641 A20 2.09731 0.00000 -0.00003 0.00005 0.00001 2.09733 A21 2.09161 -0.00001 -0.00004 -0.00001 -0.00005 2.09157 A22 2.09399 0.00001 0.00007 -0.00003 0.00003 2.09403 A23 2.09099 0.00001 0.00007 -0.00003 0.00004 2.09103 A24 2.10212 -0.00001 -0.00008 0.00001 -0.00007 2.10205 A25 2.08990 0.00000 0.00002 0.00002 0.00004 2.08993 A26 2.10285 0.00000 -0.00005 -0.00001 -0.00006 2.10279 A27 2.09030 -0.00001 -0.00005 0.00003 -0.00003 2.09027 A28 2.08961 0.00001 0.00010 -0.00003 0.00007 2.08968 A29 2.21185 0.00001 0.00002 -0.00013 -0.00012 2.21173 A30 1.99490 0.00000 0.00000 0.00009 0.00009 1.99499 A31 2.07635 -0.00002 -0.00002 0.00004 0.00002 2.07637 A32 2.09668 0.00002 0.00010 -0.00005 0.00005 2.09673 A33 2.10457 -0.00005 -0.00029 -0.00014 -0.00044 2.10413 A34 2.07966 0.00003 0.00020 0.00018 0.00038 2.08004 A35 2.10016 -0.00001 -0.00008 0.00001 -0.00007 2.10009 A36 2.08640 0.00003 0.00018 0.00003 0.00021 2.08661 A37 2.09655 -0.00001 -0.00009 -0.00004 -0.00014 2.09641 A38 2.09731 0.00000 -0.00003 0.00005 0.00001 2.09733 A39 2.09161 -0.00001 -0.00004 -0.00001 -0.00005 2.09157 A40 2.09399 0.00001 0.00007 -0.00003 0.00003 2.09403 A41 2.09099 0.00001 0.00007 -0.00003 0.00004 2.09103 A42 2.10212 -0.00001 -0.00008 0.00001 -0.00007 2.10205 A43 2.08990 0.00000 0.00002 0.00002 0.00004 2.08993 A44 2.10285 0.00000 -0.00005 -0.00001 -0.00006 2.10279 A45 2.09030 -0.00001 -0.00005 0.00003 -0.00003 2.09027 A46 2.08961 0.00001 0.00010 -0.00003 0.00007 2.08968 D1 2.71922 -0.00001 -0.00081 0.00003 -0.00078 2.71844 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -2.71922 0.00001 0.00081 -0.00003 0.00078 -2.71844 D5 0.73623 0.00003 0.00319 -0.00005 0.00314 0.73937 D6 -2.39109 0.00004 0.00325 0.00034 0.00359 -2.38750 D7 -0.80356 -0.00001 0.00340 -0.00024 0.00316 -0.80040 D8 2.35230 -0.00000 0.00347 0.00015 0.00362 2.35592 D9 -2.83451 0.00001 0.00240 -0.00009 0.00231 -2.83220 D10 0.32135 0.00001 0.00246 0.00030 0.00276 0.32412 D11 -0.73623 -0.00003 -0.00319 0.00005 -0.00314 -0.73937 D12 2.39109 -0.00004 -0.00325 -0.00034 -0.00359 2.38750 D13 2.83451 -0.00001 -0.00240 0.00009 -0.00231 2.83220 D14 -0.32135 -0.00001 -0.00246 -0.00030 -0.00276 -0.32412 D15 0.80356 0.00001 -0.00340 0.00024 -0.00316 0.80040 D16 -2.35230 0.00000 -0.00347 -0.00015 -0.00362 -2.35592 D17 3.08065 -0.00001 -0.00044 -0.00013 -0.00056 3.08009 D18 -0.13400 -0.00001 -0.00037 -0.00038 -0.00075 -0.13475 D19 -0.04608 -0.00000 -0.00037 0.00028 -0.00009 -0.04617 D20 3.02246 -0.00000 -0.00030 0.00003 -0.00028 3.02218 D21 -3.05748 0.00001 0.00040 0.00024 0.00064 -3.05684 D22 0.05263 0.00000 0.00025 0.00005 0.00029 0.05292 D23 0.07104 0.00000 0.00034 -0.00012 0.00023 0.07126 D24 -3.10204 -0.00001 0.00019 -0.00031 -0.00012 -3.10216 D25 -0.00344 0.00000 0.00010 -0.00017 -0.00007 -0.00351 D26 3.12514 0.00000 0.00013 -0.00017 -0.00004 3.12509 D27 -3.07302 0.00000 0.00006 0.00010 0.00015 -3.07286 D28 0.05556 0.00000 0.00008 0.00009 0.00018 0.05573 D29 0.02935 0.00000 0.00020 -0.00011 0.00008 0.02943 D30 -3.13700 0.00000 0.00009 0.00013 0.00022 -3.13679 D31 -3.09915 -0.00000 0.00017 -0.00011 0.00006 -3.09909 D32 0.01768 0.00000 0.00006 0.00013 0.00019 0.01788 D33 -0.00450 0.00000 -0.00022 0.00028 0.00006 -0.00445 D34 3.11723 0.00000 -0.00009 0.00011 0.00002 3.11725 D35 -3.12130 -0.00000 -0.00012 0.00004 -0.00008 -3.12138 D36 0.00043 -0.00000 0.00001 -0.00013 -0.00012 0.00032 D37 -0.04597 -0.00000 -0.00005 -0.00016 -0.00021 -0.04618 D38 3.12709 0.00001 0.00010 0.00004 0.00014 3.12723 D39 3.11534 -0.00000 -0.00018 0.00001 -0.00017 3.11516 D40 0.00522 0.00000 -0.00002 0.00020 0.00018 0.00540 D41 -3.08065 0.00001 0.00044 0.00013 0.00056 -3.08009 D42 0.13400 0.00001 0.00037 0.00038 0.00075 0.13475 D43 0.04608 0.00000 0.00037 -0.00028 0.00009 0.04617 D44 -3.02246 0.00000 0.00030 -0.00003 0.00028 -3.02218 D45 3.05748 -0.00001 -0.00040 -0.00024 -0.00064 3.05684 D46 -0.05263 -0.00000 -0.00025 -0.00005 -0.00029 -0.05292 D47 -0.07104 -0.00000 -0.00034 0.00012 -0.00023 -0.07126 D48 3.10204 0.00001 -0.00019 0.00031 0.00012 3.10216 D49 0.00344 -0.00000 -0.00010 0.00017 0.00007 0.00351 D50 -3.12514 -0.00000 -0.00013 0.00017 0.00004 -3.12509 D51 3.07302 -0.00000 -0.00006 -0.00010 -0.00015 3.07286 D52 -0.05556 -0.00000 -0.00008 -0.00009 -0.00018 -0.05573 D53 -0.02935 -0.00000 -0.00020 0.00011 -0.00008 -0.02943 D54 3.13700 -0.00000 -0.00009 -0.00013 -0.00022 3.13679 D55 3.09915 0.00000 -0.00017 0.00011 -0.00006 3.09909 D56 -0.01768 -0.00000 -0.00006 -0.00013 -0.00019 -0.01788 D57 0.00450 -0.00000 0.00022 -0.00028 -0.00006 0.00445 D58 -3.11723 -0.00000 0.00009 -0.00011 -0.00002 -3.11725 D59 3.12130 0.00000 0.00012 -0.00004 0.00008 3.12138 D60 -0.00043 0.00000 -0.00001 0.00013 0.00012 -0.00032 D61 0.04597 0.00000 0.00005 0.00016 0.00021 0.04618 D62 -3.12709 -0.00001 -0.00010 -0.00004 -0.00014 -3.12723 D63 -3.11534 0.00000 0.00018 -0.00001 0.00017 -3.11516 D64 -0.00522 -0.00000 0.00002 -0.00020 -0.00018 -0.00540 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012949 0.001800 NO RMS Displacement 0.004298 0.001200 NO Predicted change in Energy=-3.463831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018605 0.060509 0.000824 2 6 0 0.018605 0.060509 1.473834 3 1 0 1.036768 0.079669 1.854008 4 35 0 -0.185162 2.125173 0.737329 5 6 0 -0.942067 -0.394070 2.467576 6 6 0 -2.339108 -0.213178 2.433453 7 6 0 -3.138197 -0.769358 3.422960 8 6 0 -2.563748 -1.516877 4.458868 9 6 0 -1.178719 -1.678365 4.522773 10 6 0 -0.369257 -1.098761 3.550813 11 1 0 0.708841 -1.213907 3.609194 12 1 0 -0.727403 -2.237565 5.335810 13 1 0 -3.196668 -1.952083 5.226223 14 1 0 -4.211412 -0.611233 3.396027 15 1 0 -2.793737 0.413178 1.679301 16 6 0 -0.942067 -0.394070 -0.992918 17 6 0 -2.339108 -0.213178 -0.958795 18 6 0 -3.138197 -0.769358 -1.948302 19 6 0 -2.563748 -1.516877 -2.984210 20 6 0 -1.178719 -1.678365 -3.048115 21 6 0 -0.369257 -1.098761 -2.076155 22 1 0 0.708841 -1.213907 -2.134536 23 1 0 -0.727403 -2.237565 -3.861152 24 1 0 -3.196668 -1.952083 -3.751565 25 1 0 -4.211412 -0.611233 -1.921369 26 1 0 -2.793737 0.413178 -0.204643 27 1 0 1.036768 0.079669 -0.379350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473011 0.000000 3 H 2.114548 1.086993 0.000000 4 Br 2.201545 2.201545 2.631382 0.000000 5 C 2.685963 1.455010 2.125249 3.148531 0.000000 6 C 3.398736 2.560193 3.437740 3.603361 1.409117 7 C 4.729175 3.801733 4.540131 4.930653 2.424167 8 C 5.388029 4.250544 4.722073 5.724688 2.802818 9 C 4.990521 3.708544 3.888621 5.457440 2.435006 10 C 3.754566 2.410017 2.498950 4.282911 1.413542 11 H 3.888560 2.580760 2.204893 4.494030 2.168160 12 H 5.856599 4.555494 4.539253 6.361881 3.416331 13 H 6.457035 5.335628 5.781162 6.770772 3.888542 14 H 5.465500 4.694583 5.513489 5.546827 3.405554 15 H 3.294075 2.841806 3.848963 3.259279 2.168342 16 C 1.455010 2.685963 3.499315 3.148531 3.460494 17 C 2.560193 3.398736 4.403880 3.603361 3.704655 18 C 3.801733 4.729175 5.710406 4.930653 4.946090 19 C 4.250544 5.388029 6.238672 5.724688 5.797630 20 C 3.708544 4.990521 5.659495 5.457440 5.668180 21 C 2.410017 3.754566 4.337255 4.282911 4.633593 22 H 2.580760 3.888560 4.205872 4.494030 4.957525 23 H 4.555494 5.856599 6.414431 6.361881 6.595252 24 H 5.335628 6.457035 7.312485 6.770772 6.796200 25 H 4.694583 5.465500 6.501862 5.546827 5.477099 26 H 2.841806 3.294075 4.361426 3.259279 3.349788 27 H 1.086993 2.114548 2.233358 2.631382 3.499315 6 7 8 9 10 6 C 0.000000 7 C 1.388165 0.000000 8 C 2.419172 1.400672 0.000000 9 C 2.803308 2.423931 1.395876 0.000000 10 C 2.431679 2.791395 2.411468 1.391358 0.000000 11 H 3.416696 3.877113 3.394639 2.147843 1.085800 12 H 3.888368 3.409773 2.158838 1.085089 2.147407 13 H 3.399817 2.157317 1.085737 2.154503 3.395499 14 H 2.142549 1.085136 2.159772 3.406693 3.876055 15 H 1.080627 2.134804 3.391754 3.881774 3.415643 16 C 3.704655 4.946090 5.797630 5.668180 4.633593 17 C 3.392249 4.488614 5.576842 5.791448 5.000114 18 C 4.488614 5.371261 6.476156 6.822071 6.165695 19 C 5.576842 6.476156 7.443077 7.635390 6.906311 20 C 5.791448 6.822071 7.635390 7.570888 6.673606 21 C 5.000114 6.165695 6.906311 6.673606 5.626968 22 H 5.581933 6.773705 7.367130 6.935298 5.787810 23 H 6.805717 7.811903 8.550689 8.414665 7.507487 24 H 6.481794 7.271592 8.246284 8.521250 7.877000 25 H 4.756937 5.453315 6.651497 7.201595 6.704074 26 H 2.749284 3.830997 5.052359 5.415837 4.718846 27 H 4.403880 5.710406 6.238672 5.659495 4.337255 11 12 13 14 15 11 H 0.000000 12 H 2.468172 0.000000 13 H 4.291000 2.488127 0.000000 14 H 4.961607 4.306510 2.485397 0.000000 15 H 4.317400 4.966510 4.282227 2.450790 0.000000 16 C 4.957525 6.595252 6.796200 5.477099 3.349788 17 C 5.581933 6.805717 6.481794 4.756937 2.749284 18 C 6.773705 7.811903 7.271592 5.453315 3.830997 19 C 7.367130 8.550689 8.246284 6.651497 5.052359 20 C 6.935298 8.414665 8.521250 7.201595 5.415837 21 C 5.787810 7.507487 7.877000 6.704074 4.718846 22 H 5.743730 7.675724 8.365325 7.426926 5.427780 23 H 7.675724 9.196961 9.421207 8.212790 6.480184 24 H 8.365325 9.421207 8.977787 7.342728 5.937264 25 H 7.426926 8.212790 7.342728 5.317396 4.003004 26 H 5.427780 6.480184 5.937264 4.003004 1.883943 27 H 4.205872 6.414431 7.312485 6.501862 4.361426 16 17 18 19 20 16 C 0.000000 17 C 1.409117 0.000000 18 C 2.424167 1.388165 0.000000 19 C 2.802818 2.419172 1.400672 0.000000 20 C 2.435006 2.803308 2.423931 1.395876 0.000000 21 C 1.413542 2.431679 2.791395 2.411468 1.391358 22 H 2.168160 3.416696 3.877113 3.394639 2.147843 23 H 3.416331 3.888368 3.409773 2.158838 1.085089 24 H 3.888542 3.399817 2.157317 1.085737 2.154503 25 H 3.405554 2.142549 1.085136 2.159772 3.406693 26 H 2.168342 1.080627 2.134804 3.391754 3.881774 27 H 2.125249 3.437740 4.540131 4.722073 3.888621 21 22 23 24 25 21 C 0.000000 22 H 1.085800 0.000000 23 H 2.147407 2.468172 0.000000 24 H 3.395499 4.291000 2.488127 0.000000 25 H 3.876055 4.961607 4.306510 2.485397 0.000000 26 H 3.415643 4.317400 4.966510 4.282227 2.450790 27 H 2.498950 2.204893 4.539253 5.781162 5.513489 26 27 26 H 0.000000 27 H 3.848963 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767593 0.889336 0.736505 2 6 0 0.767593 0.889336 -0.736505 3 1 0 1.386632 1.697922 -1.116679 4 35 0 2.309504 -0.498781 0.000000 5 6 0 -0.168015 0.385182 -1.730247 6 6 0 -0.850564 -0.847122 -1.696124 7 6 0 -1.772199 -1.160917 -2.685631 8 6 0 -2.033633 -0.255142 -3.721539 9 6 0 -1.342579 0.955986 -3.785444 10 6 0 -0.395930 1.264247 -2.813484 11 1 0 0.150482 2.200723 -2.871865 12 1 0 -1.525355 1.650955 -4.598481 13 1 0 -2.759334 -0.506836 -4.488894 14 1 0 -2.281105 -2.118940 -2.658698 15 1 0 -0.615671 -1.584573 -0.941972 16 6 0 -0.168015 0.385182 1.730247 17 6 0 -0.850564 -0.847122 1.696124 18 6 0 -1.772199 -1.160917 2.685631 19 6 0 -2.033633 -0.255142 3.721539 20 6 0 -1.342579 0.955986 3.785444 21 6 0 -0.395930 1.264247 2.813484 22 1 0 0.150482 2.200723 2.871865 23 1 0 -1.525355 1.650955 4.598481 24 1 0 -2.759334 -0.506836 4.488894 25 1 0 -2.281105 -2.118940 2.658698 26 1 0 -0.615671 -1.584573 0.941972 27 1 0 1.386632 1.697922 1.116679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5645557 0.3369872 0.2503233 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1213.1673198318 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= 4.35D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000668 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') 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= 14480427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2197 2129. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2182. Iteration 1 A^-1*A deviation from orthogonality is 4.82D-15 for 1368 1315. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -3112.20246111 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000017206 -0.000060640 -0.000043465 2 6 -0.000017206 -0.000060640 0.000043465 3 1 0.000000592 0.000026724 -0.000020718 4 35 0.000025103 0.000045162 -0.000000000 5 6 0.000020111 -0.000010011 -0.000009638 6 6 -0.000020698 0.000003388 0.000006902 7 6 0.000000550 0.000010978 -0.000012625 8 6 0.000011473 -0.000006928 0.000005985 9 6 -0.000025200 -0.000000730 0.000004341 10 6 0.000019901 0.000004091 -0.000016049 11 1 -0.000005325 0.000000171 -0.000005440 12 1 -0.000000743 0.000000059 -0.000001510 13 1 -0.000004079 0.000004026 -0.000001753 14 1 0.000000668 0.000001305 0.000001348 15 1 0.000007405 0.000004985 -0.000005267 16 6 0.000020111 -0.000010011 0.000009638 17 6 -0.000020698 0.000003388 -0.000006902 18 6 0.000000550 0.000010978 0.000012625 19 6 0.000011473 -0.000006928 -0.000005985 20 6 -0.000025200 -0.000000730 -0.000004341 21 6 0.000019901 0.000004091 0.000016049 22 1 -0.000005325 0.000000171 0.000005440 23 1 -0.000000743 0.000000059 0.000001510 24 1 -0.000004079 0.000004026 0.000001753 25 1 0.000000668 0.000001305 -0.000001348 26 1 0.000007405 0.000004985 0.000005267 27 1 0.000000592 0.000026724 0.000020718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060640 RMS 0.000016818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041965 RMS 0.000010988 Search for a local minimum. Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.21D-07 DEPred=-3.46D-07 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.13D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 0 0 Eigenvalues --- 0.00305 0.01430 0.01730 0.01749 0.01942 Eigenvalues --- 0.01945 0.02043 0.02057 0.02093 0.02101 Eigenvalues --- 0.02104 0.02142 0.02143 0.02148 0.02150 Eigenvalues --- 0.02179 0.02182 0.02189 0.02191 0.02268 Eigenvalues --- 0.02899 0.03288 0.03588 0.05913 0.08995 Eigenvalues --- 0.12044 0.15475 0.15538 0.15797 0.15959 Eigenvalues --- 0.15986 0.15992 0.15995 0.15996 0.15998 Eigenvalues --- 0.15999 0.16014 0.16241 0.19891 0.21940 Eigenvalues --- 0.21989 0.22000 0.22329 0.23207 0.23454 Eigenvalues --- 0.23940 0.24997 0.34003 0.35032 0.35059 Eigenvalues --- 0.35201 0.35207 0.35299 0.35299 0.35354 Eigenvalues --- 0.35362 0.35383 0.35386 0.35490 0.35910 Eigenvalues --- 0.36801 0.38266 0.40182 0.40446 0.41615 Eigenvalues --- 0.41638 0.44332 0.44468 0.45095 0.45521 Eigenvalues --- 0.46399 0.47198 0.47575 0.47642 0.76550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.20576657D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.37889 -0.28702 -0.15975 0.09183 -0.02396 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135904 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 5.94D-09 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78359 -0.00002 -0.00005 0.00001 -0.00004 2.78354 R2 4.16032 0.00002 -0.00013 0.00035 0.00022 4.16053 R3 2.74957 -0.00003 -0.00008 -0.00002 -0.00010 2.74948 R4 2.05412 -0.00001 -0.00007 0.00005 -0.00002 2.05410 R5 2.05412 -0.00001 -0.00007 0.00005 -0.00002 2.05410 R6 4.16032 0.00002 -0.00013 0.00035 0.00022 4.16053 R7 2.74957 -0.00003 -0.00008 -0.00002 -0.00010 2.74948 R8 2.66285 0.00001 0.00008 -0.00002 0.00005 2.66290 R9 2.67121 -0.00002 -0.00005 -0.00001 -0.00006 2.67115 R10 2.62325 -0.00001 -0.00007 0.00002 -0.00006 2.62320 R11 2.04209 0.00000 -0.00001 0.00002 0.00001 2.04210 R12 2.64689 0.00001 0.00005 -0.00001 0.00004 2.64693 R13 2.05061 -0.00000 -0.00002 0.00002 -0.00000 2.05061 R14 2.63782 -0.00001 -0.00001 -0.00001 -0.00002 2.63780 R15 2.05175 -0.00000 -0.00001 0.00001 -0.00000 2.05174 R16 2.62929 0.00001 0.00001 0.00003 0.00004 2.62932 R17 2.05052 -0.00000 -0.00001 0.00001 -0.00000 2.05052 R18 2.05186 -0.00001 -0.00003 0.00002 -0.00001 2.05185 R19 2.66285 0.00001 0.00008 -0.00002 0.00005 2.66290 R20 2.67121 -0.00002 -0.00005 -0.00001 -0.00006 2.67115 R21 2.62325 -0.00001 -0.00007 0.00002 -0.00006 2.62320 R22 2.04209 0.00000 -0.00001 0.00002 0.00001 2.04210 R23 2.64689 0.00001 0.00005 -0.00001 0.00004 2.64693 R24 2.05061 -0.00000 -0.00002 0.00002 -0.00000 2.05061 R25 2.63782 -0.00001 -0.00001 -0.00001 -0.00002 2.63780 R26 2.05175 -0.00000 -0.00001 0.00001 -0.00000 2.05174 R27 2.62929 0.00001 0.00001 0.00003 0.00004 2.62932 R28 2.05052 -0.00000 -0.00001 0.00001 -0.00000 2.05052 R29 2.05186 -0.00001 -0.00003 0.00002 -0.00001 2.05185 A1 2.32263 -0.00004 -0.00021 -0.00008 -0.00029 2.32234 A2 1.92810 0.00000 0.00005 -0.00002 0.00003 1.92813 A3 2.04921 0.00002 0.00019 0.00001 0.00020 2.04942 A4 1.75908 -0.00004 -0.00023 -0.00010 -0.00033 1.75875 A5 1.96609 0.00004 0.00015 0.00011 0.00026 1.96635 A6 1.92810 0.00000 0.00005 -0.00002 0.00003 1.92813 A7 2.32263 -0.00004 -0.00021 -0.00008 -0.00029 2.32234 A8 1.75908 -0.00004 -0.00023 -0.00010 -0.00033 1.75875 A9 1.96609 0.00004 0.00015 0.00011 0.00026 1.96635 A10 2.04921 0.00002 0.00019 0.00001 0.00020 2.04942 A11 2.21173 -0.00001 -0.00002 -0.00004 -0.00006 2.21168 A12 1.99499 0.00000 0.00003 -0.00003 0.00001 1.99499 A13 2.07637 0.00001 -0.00002 0.00007 0.00005 2.07642 A14 2.09673 -0.00000 0.00004 -0.00004 -0.00001 2.09672 A15 2.10413 -0.00001 -0.00019 0.00006 -0.00013 2.10400 A16 2.08004 0.00001 0.00015 -0.00001 0.00014 2.08018 A17 2.10009 -0.00000 -0.00003 0.00001 -0.00003 2.10006 A18 2.08661 0.00000 0.00009 -0.00002 0.00007 2.08668 A19 2.09641 -0.00000 -0.00006 0.00001 -0.00004 2.09637 A20 2.09733 0.00000 0.00000 0.00001 0.00001 2.09734 A21 2.09157 -0.00000 -0.00002 -0.00002 -0.00004 2.09153 A22 2.09403 0.00000 0.00002 0.00001 0.00002 2.09405 A23 2.09103 0.00000 0.00002 0.00001 0.00002 2.09105 A24 2.10205 0.00000 -0.00003 0.00003 -0.00001 2.10205 A25 2.08993 -0.00000 0.00002 -0.00004 -0.00002 2.08991 A26 2.10279 -0.00001 -0.00001 -0.00005 -0.00006 2.10273 A27 2.09027 -0.00000 -0.00006 0.00004 -0.00002 2.09026 A28 2.08968 0.00001 0.00006 0.00001 0.00007 2.08976 A29 2.21173 -0.00001 -0.00002 -0.00004 -0.00006 2.21168 A30 1.99499 0.00000 0.00003 -0.00003 0.00001 1.99499 A31 2.07637 0.00001 -0.00002 0.00007 0.00005 2.07642 A32 2.09673 -0.00000 0.00004 -0.00004 -0.00001 2.09672 A33 2.10413 -0.00001 -0.00019 0.00006 -0.00013 2.10400 A34 2.08004 0.00001 0.00015 -0.00001 0.00014 2.08018 A35 2.10009 -0.00000 -0.00003 0.00001 -0.00003 2.10006 A36 2.08661 0.00000 0.00009 -0.00002 0.00007 2.08668 A37 2.09641 -0.00000 -0.00006 0.00001 -0.00004 2.09637 A38 2.09733 0.00000 0.00000 0.00001 0.00001 2.09734 A39 2.09157 -0.00000 -0.00002 -0.00002 -0.00004 2.09153 A40 2.09403 0.00000 0.00002 0.00001 0.00002 2.09405 A41 2.09103 0.00000 0.00002 0.00001 0.00002 2.09105 A42 2.10205 0.00000 -0.00003 0.00003 -0.00001 2.10205 A43 2.08993 -0.00000 0.00002 -0.00004 -0.00002 2.08991 A44 2.10279 -0.00001 -0.00001 -0.00005 -0.00006 2.10273 A45 2.09027 -0.00000 -0.00006 0.00004 -0.00002 2.09026 A46 2.08968 0.00001 0.00006 0.00001 0.00007 2.08976 D1 2.71844 0.00001 0.00001 0.00005 0.00006 2.71850 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.71844 -0.00001 -0.00001 -0.00005 -0.00006 -2.71850 D5 0.73937 0.00000 0.00075 0.00007 0.00082 0.74019 D6 -2.38750 0.00000 0.00103 -0.00004 0.00098 -2.38652 D7 -0.80040 -0.00000 0.00068 0.00006 0.00074 -0.79966 D8 2.35592 -0.00000 0.00096 -0.00005 0.00090 2.35682 D9 -2.83220 0.00000 0.00074 0.00009 0.00083 -2.83136 D10 0.32412 0.00000 0.00101 -0.00002 0.00100 0.32511 D11 -0.73937 -0.00000 -0.00075 -0.00007 -0.00082 -0.74019 D12 2.38750 -0.00000 -0.00103 0.00004 -0.00098 2.38652 D13 2.83220 -0.00000 -0.00074 -0.00009 -0.00083 2.83136 D14 -0.32412 -0.00000 -0.00101 0.00002 -0.00100 -0.32511 D15 0.80040 0.00000 -0.00068 -0.00006 -0.00074 0.79966 D16 -2.35592 0.00000 -0.00096 0.00005 -0.00090 -2.35682 D17 3.08009 -0.00000 -0.00027 -0.00003 -0.00030 3.07979 D18 -0.13475 -0.00000 -0.00034 0.00002 -0.00032 -0.13506 D19 -0.04617 -0.00000 0.00001 -0.00015 -0.00013 -0.04630 D20 3.02218 0.00000 -0.00006 -0.00009 -0.00015 3.02203 D21 -3.05684 0.00000 0.00025 0.00003 0.00028 -3.05656 D22 0.05292 0.00000 0.00015 0.00002 0.00017 0.05308 D23 0.07126 0.00000 -0.00000 0.00013 0.00013 0.07140 D24 -3.10216 -0.00000 -0.00010 0.00012 0.00002 -3.10215 D25 -0.00351 0.00000 -0.00004 0.00007 0.00003 -0.00348 D26 3.12509 0.00000 -0.00001 0.00006 0.00005 3.12514 D27 -3.07286 -0.00000 0.00004 0.00001 0.00005 -3.07281 D28 0.05573 -0.00000 0.00007 0.00000 0.00008 0.05581 D29 0.02943 0.00000 0.00006 0.00002 0.00008 0.02951 D30 -3.13679 0.00000 0.00007 -0.00004 0.00003 -3.13676 D31 -3.09909 -0.00000 0.00003 0.00003 0.00005 -3.09904 D32 0.01788 -0.00000 0.00003 -0.00003 0.00000 0.01788 D33 -0.00445 -0.00000 -0.00004 -0.00003 -0.00007 -0.00452 D34 3.11725 -0.00000 -0.00004 -0.00002 -0.00006 3.11719 D35 -3.12138 -0.00000 -0.00005 0.00003 -0.00002 -3.12140 D36 0.00032 0.00000 -0.00005 0.00004 -0.00000 0.00031 D37 -0.04618 0.00000 0.00002 -0.00004 -0.00003 -0.04621 D38 3.12723 0.00000 0.00012 -0.00003 0.00009 3.12732 D39 3.11516 -0.00000 0.00001 -0.00006 -0.00005 3.11512 D40 0.00540 0.00000 0.00011 -0.00004 0.00007 0.00546 D41 -3.08009 0.00000 0.00027 0.00003 0.00030 -3.07979 D42 0.13475 0.00000 0.00034 -0.00002 0.00032 0.13506 D43 0.04617 0.00000 -0.00001 0.00015 0.00013 0.04630 D44 -3.02218 -0.00000 0.00006 0.00009 0.00015 -3.02203 D45 3.05684 -0.00000 -0.00025 -0.00003 -0.00028 3.05656 D46 -0.05292 -0.00000 -0.00015 -0.00002 -0.00017 -0.05308 D47 -0.07126 -0.00000 0.00000 -0.00013 -0.00013 -0.07140 D48 3.10216 0.00000 0.00010 -0.00012 -0.00002 3.10215 D49 0.00351 -0.00000 0.00004 -0.00007 -0.00003 0.00348 D50 -3.12509 -0.00000 0.00001 -0.00006 -0.00005 -3.12514 D51 3.07286 0.00000 -0.00004 -0.00001 -0.00005 3.07281 D52 -0.05573 0.00000 -0.00007 -0.00000 -0.00008 -0.05581 D53 -0.02943 -0.00000 -0.00006 -0.00002 -0.00008 -0.02951 D54 3.13679 -0.00000 -0.00007 0.00004 -0.00003 3.13676 D55 3.09909 0.00000 -0.00003 -0.00003 -0.00005 3.09904 D56 -0.01788 0.00000 -0.00003 0.00003 -0.00000 -0.01788 D57 0.00445 0.00000 0.00004 0.00003 0.00007 0.00452 D58 -3.11725 0.00000 0.00004 0.00002 0.00006 -3.11719 D59 3.12138 0.00000 0.00005 -0.00003 0.00002 3.12140 D60 -0.00032 -0.00000 0.00005 -0.00004 0.00000 -0.00031 D61 0.04618 -0.00000 -0.00002 0.00004 0.00003 0.04621 D62 -3.12723 -0.00000 -0.00012 0.00003 -0.00009 -3.12732 D63 -3.11516 0.00000 -0.00001 0.00006 0.00005 -3.11512 D64 -0.00540 -0.00000 -0.00011 0.00004 -0.00007 -0.00546 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003947 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-5.853436D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018823 0.061571 0.000835 2 6 0 0.018823 0.061571 1.473823 3 1 0 1.036958 0.081178 1.854022 4 35 0 -0.185100 2.126346 0.737329 5 6 0 -0.941904 -0.393486 2.467219 6 6 0 -2.338935 -0.212281 2.433136 7 6 0 -3.138206 -0.769245 3.422014 8 6 0 -2.563949 -1.517849 4.457273 9 6 0 -1.178959 -1.679552 4.521200 10 6 0 -0.369273 -1.099165 3.549864 11 1 0 0.708798 -1.214527 3.608181 12 1 0 -0.727815 -2.239554 5.333777 13 1 0 -3.197033 -1.953685 5.224134 14 1 0 -4.211398 -0.610964 3.395172 15 1 0 -2.793239 0.414932 1.679491 16 6 0 -0.941904 -0.393486 -0.992561 17 6 0 -2.338935 -0.212281 -0.958478 18 6 0 -3.138206 -0.769245 -1.947356 19 6 0 -2.563949 -1.517849 -2.982615 20 6 0 -1.178959 -1.679552 -3.046542 21 6 0 -0.369273 -1.099165 -2.075206 22 1 0 0.708798 -1.214527 -2.133523 23 1 0 -0.727815 -2.239554 -3.859119 24 1 0 -3.197033 -1.953685 -3.749476 25 1 0 -4.211398 -0.610964 -1.920514 26 1 0 -2.793239 0.414932 -0.204833 27 1 0 1.036958 0.081178 -0.379364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472988 0.000000 3 H 2.114542 1.086984 0.000000 4 Br 2.201660 2.201660 2.631186 0.000000 5 C 2.685726 1.454960 2.125374 3.148782 0.000000 6 C 3.398545 2.560137 3.437753 3.603325 1.409146 7 C 4.728800 3.801649 4.540243 4.930803 2.424163 8 C 5.387497 4.250442 4.722323 5.725126 2.802774 9 C 4.989979 3.708463 3.888997 5.458049 2.434954 10 C 3.754136 2.409953 2.499315 4.283480 1.413510 11 H 3.888115 2.580692 2.205360 4.494695 2.168115 12 H 5.856015 4.555424 4.539704 6.362622 3.416278 13 H 6.456457 5.335524 5.781436 6.771249 3.888497 14 H 5.465218 4.694535 5.513569 5.546898 3.405581 15 H 3.294002 2.841630 3.848671 3.258681 2.168293 16 C 1.454960 2.685726 3.499177 3.148782 3.459779 17 C 2.560137 3.398545 4.403741 3.603325 3.704042 18 C 3.801649 4.728800 5.710139 4.930803 4.945038 19 C 4.250442 5.387497 6.238308 5.725126 5.796198 20 C 3.708463 4.989979 5.659151 5.458049 5.666720 21 C 2.409953 3.754136 4.336996 4.283480 4.632441 22 H 2.580692 3.888115 4.205599 4.494695 4.956385 23 H 4.555424 5.856015 6.414063 6.362622 6.593660 24 H 5.335524 6.456457 7.312082 6.771249 6.794639 25 H 4.694535 5.465218 6.501648 5.546898 5.476229 26 H 2.841630 3.294002 4.361272 3.258681 3.349752 27 H 1.086984 2.114542 2.233387 2.631186 3.499177 6 7 8 9 10 6 C 0.000000 7 C 1.388136 0.000000 8 C 2.419147 1.400693 0.000000 9 C 2.803291 2.423947 1.395863 0.000000 10 C 2.431710 2.791448 2.411492 1.391378 0.000000 11 H 3.416710 3.877160 3.394678 2.147901 1.085793 12 H 3.888349 3.409785 2.158821 1.085087 2.147413 13 H 3.399778 2.157313 1.085736 2.154504 3.395528 14 H 2.142564 1.085134 2.159765 3.406686 3.876105 15 H 1.080634 2.134868 3.391798 3.881762 3.415611 16 C 3.704042 4.945038 5.796198 5.666720 4.632441 17 C 3.391614 4.487510 5.575437 5.790103 4.999128 18 C 4.487510 5.369369 6.473751 6.819789 6.164029 19 C 5.575437 6.473751 7.439889 7.632273 6.903998 20 C 5.790103 6.819789 7.632273 7.567742 6.671208 21 C 4.999128 6.164029 6.903998 6.671208 5.625070 22 H 5.580999 6.772127 7.364881 6.932908 5.785882 23 H 6.804264 7.809397 8.547200 8.411116 7.504803 24 H 6.480240 7.268880 8.242662 8.517737 7.874439 25 H 4.755979 5.451550 6.649264 7.199531 6.702634 26 H 2.749303 3.830834 5.052074 5.415547 4.718670 27 H 4.403741 5.710139 6.238308 5.659151 4.336996 11 12 13 14 15 11 H 0.000000 12 H 2.468242 0.000000 13 H 4.291058 2.488128 0.000000 14 H 4.961652 4.306489 2.485345 0.000000 15 H 4.317320 4.966496 4.282277 2.450959 0.000000 16 C 4.956385 6.593660 6.794639 5.476229 3.349752 17 C 5.580999 6.804264 6.480240 4.755979 2.749303 18 C 6.772127 7.809397 7.268880 5.451550 3.830834 19 C 7.364881 8.547200 8.242662 6.649264 5.052074 20 C 6.932908 8.411116 8.517737 7.199531 5.415547 21 C 5.785882 7.504803 7.874439 6.702634 4.718670 22 H 5.741704 7.673011 8.362834 7.425570 5.427567 23 H 7.673011 9.192896 9.417231 8.210506 6.479851 24 H 8.362834 9.417231 8.973610 7.340152 5.936925 25 H 7.425570 8.210506 7.340152 5.315687 4.002958 26 H 5.427567 6.479851 5.936925 4.002958 1.884324 27 H 4.205599 6.414063 7.312082 6.501648 4.361272 16 17 18 19 20 16 C 0.000000 17 C 1.409146 0.000000 18 C 2.424163 1.388136 0.000000 19 C 2.802774 2.419147 1.400693 0.000000 20 C 2.434954 2.803291 2.423947 1.395863 0.000000 21 C 1.413510 2.431710 2.791448 2.411492 1.391378 22 H 2.168115 3.416710 3.877160 3.394678 2.147901 23 H 3.416278 3.888349 3.409785 2.158821 1.085087 24 H 3.888497 3.399778 2.157313 1.085736 2.154504 25 H 3.405581 2.142564 1.085134 2.159765 3.406686 26 H 2.168293 1.080634 2.134868 3.391798 3.881762 27 H 2.125374 3.437753 4.540243 4.722323 3.888997 21 22 23 24 25 21 C 0.000000 22 H 1.085793 0.000000 23 H 2.147413 2.468242 0.000000 24 H 3.395528 4.291058 2.488128 0.000000 25 H 3.876105 4.961652 4.306489 2.485345 0.000000 26 H 3.415611 4.317320 4.966496 4.282277 2.450959 27 H 2.499315 2.205360 4.539704 5.781436 5.513569 26 27 26 H 0.000000 27 H 3.848671 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767887 0.889416 0.736494 2 6 0 0.767887 0.889416 -0.736494 3 1 0 1.386883 1.698011 -1.116693 4 35 0 2.310460 -0.498154 0.000000 5 6 0 -0.167897 0.385052 -1.729890 6 6 0 -0.849598 -0.847755 -1.695807 7 6 0 -1.771822 -1.161673 -2.684685 8 6 0 -2.034678 -0.255535 -3.719944 9 6 0 -1.344400 0.956019 -3.783871 10 6 0 -0.397135 1.264450 -2.812535 11 1 0 0.148639 2.201294 -2.870852 12 1 0 -1.528256 1.651238 -4.596448 13 1 0 -2.760863 -0.507335 -4.486805 14 1 0 -2.280130 -2.120014 -2.657843 15 1 0 -0.613468 -1.585340 -0.942162 16 6 0 -0.167897 0.385052 1.729890 17 6 0 -0.849598 -0.847755 1.695807 18 6 0 -1.771822 -1.161673 2.684685 19 6 0 -2.034678 -0.255535 3.719944 20 6 0 -1.344400 0.956019 3.783871 21 6 0 -0.397135 1.264450 2.812535 22 1 0 0.148639 2.201294 2.870852 23 1 0 -1.528256 1.651238 4.596448 24 1 0 -2.760863 -0.507335 4.486805 25 1 0 -2.280130 -2.120014 2.657843 26 1 0 -0.613468 -1.585340 0.942162 27 1 0 1.386883 1.698011 1.116693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5641725 0.3371912 0.2503765 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1213.1912702939 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= 4.35D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000197 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') 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= 14401443. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1454 487. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 6.86D-15 for 1528 1492. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -3112.20246132 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0068 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002870 -0.000024296 -0.000011929 2 6 0.000002870 -0.000024296 0.000011929 3 1 0.000001806 0.000002841 -0.000004038 4 35 0.000004667 0.000022200 0.000000000 5 6 -0.000013410 -0.000000050 0.000001975 6 6 0.000011689 0.000007547 -0.000013975 7 6 -0.000001251 -0.000002455 0.000008715 8 6 0.000002561 0.000003377 -0.000001482 9 6 -0.000011468 -0.000002812 0.000003098 10 6 0.000010854 -0.000002196 -0.000003350 11 1 -0.000002331 -0.000002014 0.000000803 12 1 -0.000000476 -0.000001170 -0.000000240 13 1 -0.000001994 0.000002517 0.000000056 14 1 0.000000105 0.000005780 -0.000001883 15 1 -0.000001288 0.000001831 0.000000574 16 6 -0.000013410 -0.000000050 -0.000001975 17 6 0.000011689 0.000007547 0.000013975 18 6 -0.000001251 -0.000002455 -0.000008715 19 6 0.000002561 0.000003377 0.000001482 20 6 -0.000011468 -0.000002812 -0.000003098 21 6 0.000010854 -0.000002196 0.000003350 22 1 -0.000002331 -0.000002014 -0.000000803 23 1 -0.000000476 -0.000001170 0.000000240 24 1 -0.000001994 0.000002517 -0.000000056 25 1 0.000000105 0.000005780 0.000001883 26 1 -0.000001288 0.000001831 -0.000000574 27 1 0.000001806 0.000002841 0.000004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024296 RMS 0.000007114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012682 RMS 0.000003143 Search for a local minimum. Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.04D-07 DEPred=-5.85D-08 R= 3.48D+00 Trust test= 3.48D+00 RLast= 3.33D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 0 0 Eigenvalues --- 0.00289 0.01430 0.01719 0.01730 0.01943 Eigenvalues --- 0.01945 0.02043 0.02060 0.02093 0.02101 Eigenvalues --- 0.02104 0.02142 0.02145 0.02150 0.02155 Eigenvalues --- 0.02182 0.02182 0.02189 0.02189 0.02267 Eigenvalues --- 0.02900 0.03268 0.03288 0.05023 0.08992 Eigenvalues --- 0.12877 0.14865 0.15538 0.15814 0.15959 Eigenvalues --- 0.15992 0.15992 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16029 0.16274 0.19889 0.21957 Eigenvalues --- 0.21989 0.22000 0.22330 0.23268 0.23454 Eigenvalues --- 0.23908 0.24997 0.34024 0.35032 0.35143 Eigenvalues --- 0.35201 0.35221 0.35299 0.35299 0.35362 Eigenvalues --- 0.35362 0.35383 0.35447 0.35663 0.35910 Eigenvalues --- 0.36876 0.38266 0.40218 0.40446 0.41615 Eigenvalues --- 0.41761 0.44332 0.44655 0.45095 0.45584 Eigenvalues --- 0.46399 0.47533 0.47642 0.47824 0.73433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.42569857D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.42716 -0.61077 0.18361 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022466 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.00D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78354 -0.00000 0.00000 -0.00001 -0.00000 2.78354 R2 4.16053 0.00001 0.00025 0.00011 0.00036 4.16089 R3 2.74948 -0.00000 -0.00004 -0.00000 -0.00004 2.74944 R4 2.05410 -0.00000 -0.00000 -0.00000 -0.00001 2.05410 R5 2.05410 -0.00000 -0.00000 -0.00000 -0.00001 2.05410 R6 4.16053 0.00001 0.00025 0.00011 0.00036 4.16089 R7 2.74948 -0.00000 -0.00004 -0.00000 -0.00004 2.74944 R8 2.66290 -0.00001 0.00000 -0.00000 -0.00000 2.66290 R9 2.67115 0.00000 -0.00000 0.00002 0.00001 2.67116 R10 2.62320 0.00001 0.00000 0.00001 0.00001 2.62320 R11 2.04210 0.00000 -0.00000 -0.00000 -0.00001 2.04210 R12 2.64693 -0.00000 0.00000 0.00000 0.00000 2.64693 R13 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R14 2.63780 -0.00000 -0.00001 -0.00000 -0.00001 2.63779 R15 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 R16 2.62932 0.00000 0.00001 -0.00000 0.00001 2.62933 R17 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R18 2.05185 -0.00000 -0.00000 -0.00000 -0.00001 2.05184 R19 2.66290 -0.00001 0.00000 -0.00000 -0.00000 2.66290 R20 2.67115 0.00000 -0.00000 0.00002 0.00001 2.67116 R21 2.62320 0.00001 0.00000 0.00001 0.00001 2.62320 R22 2.04210 0.00000 -0.00000 -0.00000 -0.00001 2.04210 R23 2.64693 -0.00000 0.00000 0.00000 0.00000 2.64693 R24 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R25 2.63780 -0.00000 -0.00001 -0.00000 -0.00001 2.63779 R26 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 R27 2.62932 0.00000 0.00001 -0.00000 0.00001 2.62933 R28 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R29 2.05185 -0.00000 -0.00000 -0.00000 -0.00001 2.05184 A1 2.32234 -0.00001 0.00004 0.00001 0.00005 2.32239 A2 1.92813 0.00000 -0.00003 -0.00002 -0.00005 1.92808 A3 2.04942 0.00000 -0.00001 -0.00000 -0.00001 2.04940 A4 1.75875 -0.00001 -0.00016 -0.00001 -0.00017 1.75857 A5 1.96635 0.00001 0.00004 0.00001 0.00005 1.96639 A6 1.92813 0.00000 -0.00003 -0.00002 -0.00005 1.92808 A7 2.32234 -0.00001 0.00004 0.00001 0.00005 2.32239 A8 1.75875 -0.00001 -0.00016 -0.00001 -0.00017 1.75857 A9 1.96635 0.00001 0.00004 0.00001 0.00005 1.96639 A10 2.04942 0.00000 -0.00001 -0.00000 -0.00001 2.04940 A11 2.21168 -0.00001 -0.00000 0.00000 0.00000 2.21168 A12 1.99499 -0.00000 -0.00001 -0.00000 -0.00002 1.99498 A13 2.07642 0.00001 0.00002 -0.00000 0.00002 2.07644 A14 2.09672 -0.00000 -0.00001 -0.00001 -0.00002 2.09670 A15 2.10400 0.00001 0.00002 0.00001 0.00003 2.10403 A16 2.08018 -0.00000 -0.00001 -0.00001 -0.00002 2.08016 A17 2.10006 0.00000 0.00000 0.00001 0.00001 2.10007 A18 2.08668 -0.00000 -0.00001 -0.00001 -0.00002 2.08666 A19 2.09637 0.00000 0.00001 0.00000 0.00001 2.09638 A20 2.09734 0.00000 0.00000 0.00000 0.00001 2.09735 A21 2.09153 -0.00000 -0.00001 0.00000 -0.00001 2.09153 A22 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A23 2.09105 -0.00000 0.00000 -0.00001 -0.00000 2.09105 A24 2.10205 0.00000 0.00001 0.00000 0.00002 2.10206 A25 2.08991 -0.00000 -0.00001 0.00000 -0.00001 2.08990 A26 2.10273 -0.00000 -0.00001 0.00001 -0.00001 2.10272 A27 2.09026 0.00000 -0.00000 0.00000 0.00000 2.09026 A28 2.08976 0.00000 0.00002 -0.00001 0.00001 2.08977 A29 2.21168 -0.00001 -0.00000 0.00000 0.00000 2.21168 A30 1.99499 -0.00000 -0.00001 -0.00000 -0.00002 1.99498 A31 2.07642 0.00001 0.00002 -0.00000 0.00002 2.07644 A32 2.09672 -0.00000 -0.00001 -0.00001 -0.00002 2.09670 A33 2.10400 0.00001 0.00002 0.00001 0.00003 2.10403 A34 2.08018 -0.00000 -0.00001 -0.00001 -0.00002 2.08016 A35 2.10006 0.00000 0.00000 0.00001 0.00001 2.10007 A36 2.08668 -0.00000 -0.00001 -0.00001 -0.00002 2.08666 A37 2.09637 0.00000 0.00001 0.00000 0.00001 2.09638 A38 2.09734 0.00000 0.00000 0.00000 0.00001 2.09735 A39 2.09153 -0.00000 -0.00001 0.00000 -0.00001 2.09153 A40 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A41 2.09105 -0.00000 0.00000 -0.00001 -0.00000 2.09105 A42 2.10205 0.00000 0.00001 0.00000 0.00002 2.10206 A43 2.08991 -0.00000 -0.00001 0.00000 -0.00001 2.08990 A44 2.10273 -0.00000 -0.00001 0.00001 -0.00001 2.10272 A45 2.09026 0.00000 -0.00000 0.00000 0.00000 2.09026 A46 2.08976 0.00000 0.00002 -0.00001 0.00001 2.08977 D1 2.71850 0.00000 0.00017 -0.00001 0.00016 2.71865 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -2.71850 -0.00000 -0.00017 0.00001 -0.00016 -2.71865 D5 0.74019 -0.00000 -0.00023 0.00000 -0.00022 0.73997 D6 -2.38652 -0.00000 -0.00024 0.00002 -0.00022 -2.38673 D7 -0.79966 0.00000 -0.00026 -0.00002 -0.00028 -0.79994 D8 2.35682 0.00000 -0.00028 0.00000 -0.00027 2.35655 D9 -2.83136 0.00000 -0.00007 -0.00001 -0.00008 -2.83144 D10 0.32511 0.00000 -0.00008 0.00001 -0.00007 0.32504 D11 -0.74019 0.00000 0.00023 -0.00000 0.00022 -0.73997 D12 2.38652 0.00000 0.00024 -0.00002 0.00022 2.38673 D13 2.83136 -0.00000 0.00007 0.00001 0.00008 2.83144 D14 -0.32511 -0.00000 0.00008 -0.00001 0.00007 -0.32504 D15 0.79966 -0.00000 0.00026 0.00002 0.00028 0.79994 D16 -2.35682 -0.00000 0.00028 -0.00000 0.00027 -2.35655 D17 3.07979 0.00000 -0.00003 0.00004 0.00002 3.07981 D18 -0.13506 -0.00000 0.00000 -0.00002 -0.00002 -0.13508 D19 -0.04630 0.00000 -0.00004 0.00007 0.00003 -0.04627 D20 3.02203 -0.00000 -0.00001 0.00000 -0.00001 3.02202 D21 -3.05656 0.00000 0.00000 -0.00000 0.00000 -3.05656 D22 0.05308 0.00000 0.00002 0.00001 0.00002 0.05311 D23 0.07140 -0.00000 0.00001 -0.00002 -0.00001 0.07139 D24 -3.10215 0.00000 0.00003 -0.00001 0.00002 -3.10213 D25 -0.00348 -0.00000 0.00002 -0.00005 -0.00002 -0.00350 D26 3.12514 -0.00000 0.00003 -0.00005 -0.00002 3.12512 D27 -3.07281 -0.00000 -0.00001 0.00002 0.00001 -3.07280 D28 0.05581 -0.00000 -0.00000 0.00002 0.00002 0.05583 D29 0.02951 -0.00000 0.00002 -0.00002 -0.00000 0.02951 D30 -3.13676 0.00000 -0.00003 0.00005 0.00002 -3.13674 D31 -3.09904 -0.00000 0.00001 -0.00002 -0.00001 -3.09905 D32 0.01788 0.00000 -0.00003 0.00005 0.00001 0.01789 D33 -0.00452 0.00000 -0.00004 0.00006 0.00002 -0.00450 D34 3.11719 0.00000 -0.00003 0.00003 0.00000 3.11720 D35 -3.12140 0.00000 0.00000 -0.00000 0.00000 -3.12140 D36 0.00031 -0.00000 0.00002 -0.00004 -0.00002 0.00030 D37 -0.04621 -0.00000 0.00003 -0.00004 -0.00002 -0.04623 D38 3.12732 -0.00000 0.00001 -0.00005 -0.00004 3.12728 D39 3.11512 0.00000 0.00001 -0.00001 0.00000 3.11512 D40 0.00546 -0.00000 -0.00000 -0.00002 -0.00002 0.00544 D41 -3.07979 -0.00000 0.00003 -0.00004 -0.00002 -3.07981 D42 0.13506 0.00000 -0.00000 0.00002 0.00002 0.13508 D43 0.04630 -0.00000 0.00004 -0.00007 -0.00003 0.04627 D44 -3.02203 0.00000 0.00001 -0.00000 0.00001 -3.02202 D45 3.05656 -0.00000 -0.00000 0.00000 -0.00000 3.05656 D46 -0.05308 -0.00000 -0.00002 -0.00001 -0.00002 -0.05311 D47 -0.07140 0.00000 -0.00001 0.00002 0.00001 -0.07139 D48 3.10215 -0.00000 -0.00003 0.00001 -0.00002 3.10213 D49 0.00348 0.00000 -0.00002 0.00005 0.00002 0.00350 D50 -3.12514 0.00000 -0.00003 0.00005 0.00002 -3.12512 D51 3.07281 0.00000 0.00001 -0.00002 -0.00001 3.07280 D52 -0.05581 0.00000 0.00000 -0.00002 -0.00002 -0.05583 D53 -0.02951 0.00000 -0.00002 0.00002 0.00000 -0.02951 D54 3.13676 -0.00000 0.00003 -0.00005 -0.00002 3.13674 D55 3.09904 0.00000 -0.00001 0.00002 0.00001 3.09905 D56 -0.01788 -0.00000 0.00003 -0.00005 -0.00001 -0.01789 D57 0.00452 -0.00000 0.00004 -0.00006 -0.00002 0.00450 D58 -3.11719 -0.00000 0.00003 -0.00003 -0.00000 -3.11720 D59 3.12140 -0.00000 -0.00000 0.00000 -0.00000 3.12140 D60 -0.00031 0.00000 -0.00002 0.00004 0.00002 -0.00030 D61 0.04621 0.00000 -0.00003 0.00004 0.00002 0.04623 D62 -3.12732 0.00000 -0.00001 0.00005 0.00004 -3.12728 D63 -3.11512 -0.00000 -0.00001 0.00001 -0.00000 -3.11512 D64 -0.00546 0.00000 0.00000 0.00002 0.00002 -0.00544 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-6.205487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.473 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2017 -DE/DX = 0.0 ! ! R3 R(1,16) 1.455 -DE/DX = 0.0 ! ! R4 R(1,27) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.087 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2017 -DE/DX = 0.0 ! ! R7 R(2,5) 1.455 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4091 -DE/DX = 0.0 ! ! R9 R(5,10) 1.4135 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3881 -DE/DX = 0.0 ! ! R11 R(6,15) 1.0806 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4007 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0851 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3959 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0857 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3914 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0851 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0858 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4091 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3881 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0806 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4007 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0851 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0857 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3914 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0851 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,16) 133.0601 -DE/DX = 0.0 ! ! A2 A(2,1,27) 110.4735 -DE/DX = 0.0 ! ! A3 A(4,1,16) 117.4229 -DE/DX = 0.0 ! ! A4 A(4,1,27) 100.7687 -DE/DX = 0.0 ! ! A5 A(16,1,27) 112.6634 -DE/DX = 0.0 ! ! A6 A(1,2,3) 110.4735 -DE/DX = 0.0 ! ! A7 A(1,2,5) 133.0601 -DE/DX = 0.0 ! ! A8 A(3,2,4) 100.7687 -DE/DX = 0.0 ! ! A9 A(3,2,5) 112.6634 -DE/DX = 0.0 ! ! A10 A(4,2,5) 117.4229 -DE/DX = 0.0 ! ! A11 A(2,5,6) 126.7198 -DE/DX = 0.0 ! ! A12 A(2,5,10) 114.3047 -DE/DX = 0.0 ! ! A13 A(6,5,10) 118.9701 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.1332 -DE/DX = 0.0 ! ! A15 A(5,6,15) 120.5503 -DE/DX = 0.0 ! ! A16 A(7,6,15) 119.1853 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.3248 -DE/DX = 0.0 ! ! A18 A(6,7,14) 119.558 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.113 -DE/DX = 0.0 ! ! A20 A(7,8,9) 120.1688 -DE/DX = 0.0 ! ! A21 A(7,8,13) 119.8359 -DE/DX = 0.0 ! ! A22 A(9,8,13) 119.9802 -DE/DX = 0.0 ! ! A23 A(8,9,10) 119.8086 -DE/DX = 0.0 ! ! A24 A(8,9,12) 120.4384 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.7433 -DE/DX = 0.0 ! ! A26 A(5,10,9) 120.4776 -DE/DX = 0.0 ! ! A27 A(5,10,11) 119.7629 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.7343 -DE/DX = 0.0 ! ! A29 A(1,16,17) 126.7198 -DE/DX = 0.0 ! ! A30 A(1,16,21) 114.3047 -DE/DX = 0.0 ! ! A31 A(17,16,21) 118.9701 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.1332 -DE/DX = 0.0 ! ! A33 A(16,17,26) 120.5503 -DE/DX = 0.0 ! ! A34 A(18,17,26) 119.1853 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.3248 -DE/DX = 0.0 ! ! A36 A(17,18,25) 119.558 -DE/DX = 0.0 ! ! A37 A(19,18,25) 120.113 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.1688 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.8359 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.9802 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.8086 -DE/DX = 0.0 ! ! A42 A(19,20,23) 120.4384 -DE/DX = 0.0 ! ! A43 A(21,20,23) 119.7433 -DE/DX = 0.0 ! ! A44 A(16,21,20) 120.4776 -DE/DX = 0.0 ! ! A45 A(16,21,22) 119.7629 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.7343 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 155.7583 -DE/DX = 0.0 ! ! D2 D(16,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(27,1,2,5) -155.7583 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 42.4098 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) -136.7373 -DE/DX = 0.0 ! ! D7 D(4,1,16,17) -45.817 -DE/DX = 0.0 ! ! D8 D(4,1,16,21) 135.0358 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) -162.2252 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) 18.6276 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -42.4098 -DE/DX = 0.0 ! ! D12 D(1,2,5,10) 136.7373 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 162.2252 -DE/DX = 0.0 ! ! D14 D(3,2,5,10) -18.6276 -DE/DX = 0.0 ! ! D15 D(4,2,5,6) 45.817 -DE/DX = 0.0 ! ! D16 D(4,2,5,10) -135.0358 -DE/DX = 0.0 ! ! D17 D(2,5,6,7) 176.4588 -DE/DX = 0.0 ! ! D18 D(2,5,6,15) -7.7386 -DE/DX = 0.0 ! ! D19 D(10,5,6,7) -2.6527 -DE/DX = 0.0 ! ! D20 D(10,5,6,15) 173.1498 -DE/DX = 0.0 ! ! D21 D(2,5,10,9) -175.1279 -DE/DX = 0.0 ! ! D22 D(2,5,10,11) 3.0415 -DE/DX = 0.0 ! ! D23 D(6,5,10,9) 4.0907 -DE/DX = 0.0 ! ! D24 D(6,5,10,11) -177.7398 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -0.1993 -DE/DX = 0.0 ! ! D26 D(5,6,7,14) 179.0573 -DE/DX = 0.0 ! ! D27 D(15,6,7,8) -176.059 -DE/DX = 0.0 ! ! D28 D(15,6,7,14) 3.1977 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 1.6907 -DE/DX = 0.0 ! ! D30 D(6,7,8,13) -179.7231 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) -177.5618 -DE/DX = 0.0 ! ! D32 D(14,7,8,13) 1.0244 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.2591 -DE/DX = 0.0 ! ! D34 D(7,8,9,12) 178.602 -DE/DX = 0.0 ! ! D35 D(13,8,9,10) -178.8432 -DE/DX = 0.0 ! ! D36 D(13,8,9,12) 0.0179 -DE/DX = 0.0 ! ! D37 D(8,9,10,5) -2.6478 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 179.1822 -DE/DX = 0.0 ! ! D39 D(12,9,10,5) 178.483 -DE/DX = 0.0 ! ! D40 D(12,9,10,11) 0.3131 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) -176.4588 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) 7.7386 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) 2.6527 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) -173.1498 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) 175.1279 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) -3.0415 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) -4.0907 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) 177.7398 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.1993 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) -179.0573 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) 176.059 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) -3.1977 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -1.6907 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.7231 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) 177.5618 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) -1.0244 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.2591 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) -178.602 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) 178.8432 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) -0.0179 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) 2.6478 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) -179.1822 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) -178.483 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) -0.3131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018823 0.061571 0.000835 2 6 0 0.018823 0.061571 1.473823 3 1 0 1.036958 0.081178 1.854022 4 35 0 -0.185100 2.126346 0.737329 5 6 0 -0.941904 -0.393486 2.467219 6 6 0 -2.338935 -0.212281 2.433136 7 6 0 -3.138206 -0.769245 3.422014 8 6 0 -2.563949 -1.517849 4.457273 9 6 0 -1.178959 -1.679552 4.521200 10 6 0 -0.369273 -1.099165 3.549864 11 1 0 0.708798 -1.214527 3.608181 12 1 0 -0.727815 -2.239554 5.333777 13 1 0 -3.197033 -1.953685 5.224134 14 1 0 -4.211398 -0.610964 3.395172 15 1 0 -2.793239 0.414932 1.679491 16 6 0 -0.941904 -0.393486 -0.992561 17 6 0 -2.338935 -0.212281 -0.958478 18 6 0 -3.138206 -0.769245 -1.947356 19 6 0 -2.563949 -1.517849 -2.982615 20 6 0 -1.178959 -1.679552 -3.046542 21 6 0 -0.369273 -1.099165 -2.075206 22 1 0 0.708798 -1.214527 -2.133523 23 1 0 -0.727815 -2.239554 -3.859119 24 1 0 -3.197033 -1.953685 -3.749476 25 1 0 -4.211398 -0.610964 -1.920514 26 1 0 -2.793239 0.414932 -0.204833 27 1 0 1.036958 0.081178 -0.379364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472988 0.000000 3 H 2.114542 1.086984 0.000000 4 Br 2.201660 2.201660 2.631186 0.000000 5 C 2.685726 1.454960 2.125374 3.148782 0.000000 6 C 3.398545 2.560137 3.437753 3.603325 1.409146 7 C 4.728800 3.801649 4.540243 4.930803 2.424163 8 C 5.387497 4.250442 4.722323 5.725126 2.802774 9 C 4.989979 3.708463 3.888997 5.458049 2.434954 10 C 3.754136 2.409953 2.499315 4.283480 1.413510 11 H 3.888115 2.580692 2.205360 4.494695 2.168115 12 H 5.856015 4.555424 4.539704 6.362622 3.416278 13 H 6.456457 5.335524 5.781436 6.771249 3.888497 14 H 5.465218 4.694535 5.513569 5.546898 3.405581 15 H 3.294002 2.841630 3.848671 3.258681 2.168293 16 C 1.454960 2.685726 3.499177 3.148782 3.459779 17 C 2.560137 3.398545 4.403741 3.603325 3.704042 18 C 3.801649 4.728800 5.710139 4.930803 4.945038 19 C 4.250442 5.387497 6.238308 5.725126 5.796198 20 C 3.708463 4.989979 5.659151 5.458049 5.666720 21 C 2.409953 3.754136 4.336996 4.283480 4.632441 22 H 2.580692 3.888115 4.205599 4.494695 4.956385 23 H 4.555424 5.856015 6.414063 6.362622 6.593660 24 H 5.335524 6.456457 7.312082 6.771249 6.794639 25 H 4.694535 5.465218 6.501648 5.546898 5.476229 26 H 2.841630 3.294002 4.361272 3.258681 3.349752 27 H 1.086984 2.114542 2.233387 2.631186 3.499177 6 7 8 9 10 6 C 0.000000 7 C 1.388136 0.000000 8 C 2.419147 1.400693 0.000000 9 C 2.803291 2.423947 1.395863 0.000000 10 C 2.431710 2.791448 2.411492 1.391378 0.000000 11 H 3.416710 3.877160 3.394678 2.147901 1.085793 12 H 3.888349 3.409785 2.158821 1.085087 2.147413 13 H 3.399778 2.157313 1.085736 2.154504 3.395528 14 H 2.142564 1.085134 2.159765 3.406686 3.876105 15 H 1.080634 2.134868 3.391798 3.881762 3.415611 16 C 3.704042 4.945038 5.796198 5.666720 4.632441 17 C 3.391614 4.487510 5.575437 5.790103 4.999128 18 C 4.487510 5.369369 6.473751 6.819789 6.164029 19 C 5.575437 6.473751 7.439889 7.632273 6.903998 20 C 5.790103 6.819789 7.632273 7.567742 6.671208 21 C 4.999128 6.164029 6.903998 6.671208 5.625070 22 H 5.580999 6.772127 7.364881 6.932908 5.785882 23 H 6.804264 7.809397 8.547200 8.411116 7.504803 24 H 6.480240 7.268880 8.242662 8.517737 7.874439 25 H 4.755979 5.451550 6.649264 7.199531 6.702634 26 H 2.749303 3.830834 5.052074 5.415547 4.718670 27 H 4.403741 5.710139 6.238308 5.659151 4.336996 11 12 13 14 15 11 H 0.000000 12 H 2.468242 0.000000 13 H 4.291058 2.488128 0.000000 14 H 4.961652 4.306489 2.485345 0.000000 15 H 4.317320 4.966496 4.282277 2.450959 0.000000 16 C 4.956385 6.593660 6.794639 5.476229 3.349752 17 C 5.580999 6.804264 6.480240 4.755979 2.749303 18 C 6.772127 7.809397 7.268880 5.451550 3.830834 19 C 7.364881 8.547200 8.242662 6.649264 5.052074 20 C 6.932908 8.411116 8.517737 7.199531 5.415547 21 C 5.785882 7.504803 7.874439 6.702634 4.718670 22 H 5.741704 7.673011 8.362834 7.425570 5.427567 23 H 7.673011 9.192896 9.417231 8.210506 6.479851 24 H 8.362834 9.417231 8.973610 7.340152 5.936925 25 H 7.425570 8.210506 7.340152 5.315687 4.002958 26 H 5.427567 6.479851 5.936925 4.002958 1.884324 27 H 4.205599 6.414063 7.312082 6.501648 4.361272 16 17 18 19 20 16 C 0.000000 17 C 1.409146 0.000000 18 C 2.424163 1.388136 0.000000 19 C 2.802774 2.419147 1.400693 0.000000 20 C 2.434954 2.803291 2.423947 1.395863 0.000000 21 C 1.413510 2.431710 2.791448 2.411492 1.391378 22 H 2.168115 3.416710 3.877160 3.394678 2.147901 23 H 3.416278 3.888349 3.409785 2.158821 1.085087 24 H 3.888497 3.399778 2.157313 1.085736 2.154504 25 H 3.405581 2.142564 1.085134 2.159765 3.406686 26 H 2.168293 1.080634 2.134868 3.391798 3.881762 27 H 2.125374 3.437753 4.540243 4.722323 3.888997 21 22 23 24 25 21 C 0.000000 22 H 1.085793 0.000000 23 H 2.147413 2.468242 0.000000 24 H 3.395528 4.291058 2.488128 0.000000 25 H 3.876105 4.961652 4.306489 2.485345 0.000000 26 H 3.415611 4.317320 4.966496 4.282277 2.450959 27 H 2.499315 2.205360 4.539704 5.781436 5.513569 26 27 26 H 0.000000 27 H 3.848671 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767887 0.889416 0.736494 2 6 0 0.767887 0.889416 -0.736494 3 1 0 1.386883 1.698011 -1.116693 4 35 0 2.310460 -0.498154 -0.000000 5 6 0 -0.167897 0.385052 -1.729890 6 6 0 -0.849598 -0.847755 -1.695807 7 6 0 -1.771822 -1.161673 -2.684685 8 6 0 -2.034678 -0.255535 -3.719944 9 6 0 -1.344400 0.956019 -3.783871 10 6 0 -0.397135 1.264450 -2.812535 11 1 0 0.148639 2.201294 -2.870852 12 1 0 -1.528256 1.651238 -4.596448 13 1 0 -2.760863 -0.507335 -4.486805 14 1 0 -2.280130 -2.120014 -2.657843 15 1 0 -0.613468 -1.585340 -0.942162 16 6 0 -0.167897 0.385052 1.729890 17 6 0 -0.849598 -0.847755 1.695807 18 6 0 -1.771822 -1.161673 2.684685 19 6 0 -2.034678 -0.255535 3.719944 20 6 0 -1.344400 0.956019 3.783871 21 6 0 -0.397135 1.264450 2.812535 22 1 0 0.148639 2.201294 2.870852 23 1 0 -1.528256 1.651238 4.596448 24 1 0 -2.760863 -0.507335 4.486805 25 1 0 -2.280130 -2.120014 2.657843 26 1 0 -0.613468 -1.585340 0.942162 27 1 0 1.386883 1.698011 1.116693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5641725 0.3371912 0.2503765 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.97020 -61.93178 -56.45204 -56.44886 -56.44769 Alpha occ. eigenvalues -- -10.31728 -10.31696 -10.24392 -10.24392 -10.22872 Alpha occ. eigenvalues -- -10.22872 -10.22661 -10.22661 -10.22217 -10.22217 Alpha occ. eigenvalues -- -10.21654 -10.21654 -10.21548 -10.21548 -8.64214 Alpha occ. eigenvalues -- -6.59579 -6.58478 -6.58099 -2.71150 -2.70927 Alpha occ. eigenvalues -- -2.70624 -2.69749 -2.69727 -0.92325 -0.88991 Alpha occ. eigenvalues -- -0.87236 -0.80280 -0.79488 -0.77761 -0.77460 Alpha occ. eigenvalues -- -0.74308 -0.68726 -0.64208 -0.63605 -0.63135 Alpha occ. eigenvalues -- -0.59210 -0.56042 -0.53731 -0.52480 -0.50653 Alpha occ. eigenvalues -- -0.48692 -0.47178 -0.46655 -0.45749 -0.45193 Alpha occ. eigenvalues -- -0.44671 -0.44406 -0.43344 -0.40047 -0.38406 Alpha occ. eigenvalues -- -0.38199 -0.37787 -0.37369 -0.37043 -0.35439 Alpha occ. eigenvalues -- -0.33424 -0.28650 -0.28255 -0.27801 -0.27716 Alpha virt. eigenvalues -- -0.13496 -0.10469 -0.03266 -0.02354 -0.01654 Alpha virt. eigenvalues -- -0.00729 0.04857 0.07710 0.09165 0.11568 Alpha virt. eigenvalues -- 0.12318 0.12455 0.13103 0.14548 0.15919 Alpha virt. eigenvalues -- 0.16188 0.16467 0.17896 0.19133 0.19308 Alpha virt. eigenvalues -- 0.21538 0.24374 0.24760 0.26956 0.27387 Alpha virt. eigenvalues -- 0.28400 0.28849 0.29879 0.30317 0.30951 Alpha virt. eigenvalues -- 0.33947 0.38041 0.39083 0.39559 0.41085 Alpha virt. eigenvalues -- 0.41491 0.42894 0.44003 0.45248 0.46240 Alpha virt. eigenvalues -- 0.46666 0.49493 0.50427 0.51081 0.51453 Alpha virt. eigenvalues -- 0.52112 0.52739 0.52883 0.53604 0.54109 Alpha virt. eigenvalues -- 0.54582 0.56397 0.57099 0.57295 0.57987 Alpha virt. eigenvalues -- 0.58599 0.59190 0.59447 0.59603 0.59736 Alpha virt. eigenvalues -- 0.60350 0.61549 0.63567 0.64761 0.65632 Alpha virt. eigenvalues -- 0.67613 0.70530 0.70690 0.74673 0.78422 Alpha virt. eigenvalues -- 0.79412 0.80806 0.80861 0.81182 0.82314 Alpha virt. eigenvalues -- 0.82776 0.83371 0.83500 0.83822 0.84599 Alpha virt. eigenvalues -- 0.86685 0.88147 0.88623 0.90319 0.92249 Alpha virt. eigenvalues -- 0.92423 0.92909 0.93692 0.95780 0.96400 Alpha virt. eigenvalues -- 0.96903 0.99943 1.01905 1.04328 1.08033 Alpha virt. eigenvalues -- 1.08225 1.10430 1.10920 1.12580 1.15332 Alpha virt. eigenvalues -- 1.18237 1.18323 1.22684 1.22999 1.26693 Alpha virt. eigenvalues -- 1.34417 1.36502 1.38410 1.38749 1.39824 Alpha virt. eigenvalues -- 1.40771 1.41028 1.43404 1.44803 1.46422 Alpha virt. eigenvalues -- 1.46674 1.46866 1.47192 1.47853 1.50429 Alpha virt. eigenvalues -- 1.50747 1.52875 1.58311 1.60522 1.69033 Alpha virt. eigenvalues -- 1.73946 1.76098 1.78783 1.79972 1.81666 Alpha virt. eigenvalues -- 1.83870 1.85183 1.87002 1.88823 1.89264 Alpha virt. eigenvalues -- 1.90704 1.94578 1.94983 1.97190 1.98707 Alpha virt. eigenvalues -- 2.00328 2.01710 2.03198 2.07814 2.10844 Alpha virt. eigenvalues -- 2.11383 2.11562 2.12646 2.13482 2.15870 Alpha virt. eigenvalues -- 2.17660 2.21335 2.21944 2.24733 2.25573 Alpha virt. eigenvalues -- 2.27685 2.28283 2.28391 2.33630 2.35686 Alpha virt. eigenvalues -- 2.39061 2.48881 2.52485 2.55615 2.55986 Alpha virt. eigenvalues -- 2.57151 2.61790 2.62125 2.66174 2.67906 Alpha virt. eigenvalues -- 2.70058 2.71027 2.71130 2.72638 2.73414 Alpha virt. eigenvalues -- 2.73658 2.81051 2.82956 2.96584 3.01668 Alpha virt. eigenvalues -- 3.16383 3.36668 3.39057 4.03136 4.06123 Alpha virt. eigenvalues -- 4.07192 4.08632 4.09164 4.10972 4.17098 Alpha virt. eigenvalues -- 4.29195 4.29523 4.31399 4.36430 4.46986 Alpha virt. eigenvalues -- 4.65644 4.70746 8.60468 73.76747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346727 0.213554 -0.041434 0.084007 -0.026315 -0.005906 2 C 0.213554 5.346727 0.361751 0.084007 0.361258 -0.060176 3 H -0.041434 0.361751 0.443819 -0.011408 -0.028095 0.004039 4 Br 0.084007 0.084007 -0.011408 34.837829 -0.031982 -0.000307 5 C -0.026315 0.361258 -0.028095 -0.031982 4.659097 0.519962 6 C -0.005906 -0.060176 0.004039 -0.000307 0.519962 4.971952 7 C -0.000029 0.007199 -0.000117 0.000189 -0.012389 0.527925 8 C 0.000020 0.000417 0.000003 0.000010 -0.032104 -0.037208 9 C -0.000228 0.006132 0.000390 -0.000002 -0.022280 -0.042067 10 C 0.004326 -0.033703 -0.005052 -0.000447 0.497424 -0.044841 11 H 0.000368 -0.007405 0.006728 -0.000022 -0.047682 0.004567 12 H 0.000002 -0.000183 -0.000015 0.000001 0.003542 0.000671 13 H -0.000000 0.000003 -0.000000 -0.000000 0.000521 0.004779 14 H 0.000001 -0.000181 0.000002 -0.000002 0.003116 -0.035154 15 H 0.002065 -0.010032 -0.000020 0.002393 -0.045481 0.355240 16 C 0.361258 -0.026315 0.002292 -0.031982 -0.000078 0.000250 17 C -0.060176 -0.005906 -0.000025 -0.000307 0.000250 -0.002531 18 C 0.007199 -0.000029 0.000002 0.000189 -0.000026 0.000154 19 C 0.000417 0.000020 -0.000000 0.000010 0.000000 -0.000007 20 C 0.006132 -0.000228 0.000001 -0.000002 0.000004 -0.000001 21 C -0.033703 0.004326 -0.000054 -0.000447 -0.000116 -0.000002 22 H -0.007405 0.000368 -0.000017 -0.000022 0.000008 0.000000 23 H -0.000183 0.000002 -0.000000 0.000001 -0.000000 0.000000 24 H 0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 H -0.000181 0.000001 -0.000000 -0.000002 -0.000000 0.000012 26 H -0.010032 0.002065 -0.000004 0.002393 -0.001293 -0.000127 27 H 0.361751 -0.041434 -0.005710 -0.011408 0.002292 -0.000025 7 8 9 10 11 12 1 C -0.000029 0.000020 -0.000228 0.004326 0.000368 0.000002 2 C 0.007199 0.000417 0.006132 -0.033703 -0.007405 -0.000183 3 H -0.000117 0.000003 0.000390 -0.005052 0.006728 -0.000015 4 Br 0.000189 0.000010 -0.000002 -0.000447 -0.000022 0.000001 5 C -0.012389 -0.032104 -0.022280 0.497424 -0.047682 0.003542 6 C 0.527925 -0.037208 -0.042067 -0.044841 0.004567 0.000671 7 C 4.861872 0.531289 -0.026193 -0.044886 0.000243 0.004108 8 C 0.531289 4.850039 0.538277 -0.034768 0.004305 -0.038415 9 C -0.026193 0.538277 4.862592 0.522050 -0.033769 0.365385 10 C -0.044886 -0.034768 0.522050 4.972515 0.362598 -0.036486 11 H 0.000243 0.004305 -0.033769 0.362598 0.525321 -0.004769 12 H 0.004108 -0.038415 0.365385 -0.036486 -0.004769 0.532207 13 H -0.039364 0.364554 -0.039642 0.004666 -0.000145 -0.004791 14 H 0.364579 -0.038066 0.004094 0.000736 0.000014 -0.000146 15 H -0.034741 0.004427 0.000276 0.004724 -0.000131 0.000014 16 C -0.000026 0.000000 0.000004 -0.000116 0.000008 -0.000000 17 C 0.000154 -0.000007 -0.000001 -0.000002 0.000000 0.000000 18 C -0.000018 0.000000 0.000000 0.000001 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C 0.000001 -0.000000 0.000000 -0.000007 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 26 H 0.000487 -0.000007 0.000002 -0.000046 -0.000000 0.000000 27 H 0.000002 -0.000000 0.000001 -0.000054 -0.000017 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000001 0.002065 0.361258 -0.060176 0.007199 2 C 0.000003 -0.000181 -0.010032 -0.026315 -0.005906 -0.000029 3 H -0.000000 0.000002 -0.000020 0.002292 -0.000025 0.000002 4 Br -0.000000 -0.000002 0.002393 -0.031982 -0.000307 0.000189 5 C 0.000521 0.003116 -0.045481 -0.000078 0.000250 -0.000026 6 C 0.004779 -0.035154 0.355240 0.000250 -0.002531 0.000154 7 C -0.039364 0.364579 -0.034741 -0.000026 0.000154 -0.000018 8 C 0.364554 -0.038066 0.004427 0.000000 -0.000007 0.000000 9 C -0.039642 0.004094 0.000276 0.000004 -0.000001 0.000000 10 C 0.004666 0.000736 0.004724 -0.000116 -0.000002 0.000001 11 H -0.000145 0.000014 -0.000131 0.000008 0.000000 -0.000000 12 H -0.004791 -0.000146 0.000014 -0.000000 0.000000 0.000000 13 H 0.534062 -0.004709 -0.000154 0.000000 0.000000 -0.000000 14 H -0.004709 0.531389 -0.004767 -0.000000 0.000012 -0.000000 15 H -0.000154 -0.004767 0.541304 -0.001293 -0.000127 0.000487 16 C 0.000000 -0.000000 -0.001293 4.659097 0.519962 -0.012389 17 C 0.000000 0.000012 -0.000127 0.519962 4.971952 0.527925 18 C -0.000000 -0.000000 0.000487 -0.012389 0.527925 4.861872 19 C 0.000000 0.000000 -0.000007 -0.032104 -0.037208 0.531289 20 C -0.000000 0.000000 0.000002 -0.022280 -0.042067 -0.026193 21 C 0.000000 0.000000 -0.000046 0.497424 -0.044841 -0.044886 22 H -0.000000 -0.000000 -0.000000 -0.047682 0.004567 0.000243 23 H -0.000000 0.000000 0.000000 0.003542 0.000671 0.004108 24 H -0.000000 -0.000000 -0.000000 0.000521 0.004779 -0.039364 25 H -0.000000 -0.000000 0.000002 0.003116 -0.035154 0.364579 26 H -0.000000 0.000002 0.005643 -0.045481 0.355240 -0.034741 27 H 0.000000 -0.000000 -0.000004 -0.028095 0.004039 -0.000117 19 20 21 22 23 24 1 C 0.000417 0.006132 -0.033703 -0.007405 -0.000183 0.000003 2 C 0.000020 -0.000228 0.004326 0.000368 0.000002 -0.000000 3 H -0.000000 0.000001 -0.000054 -0.000017 -0.000000 0.000000 4 Br 0.000010 -0.000002 -0.000447 -0.000022 0.000001 -0.000000 5 C 0.000000 0.000004 -0.000116 0.000008 -0.000000 0.000000 6 C -0.000007 -0.000001 -0.000002 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000007 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000007 0.000002 -0.000046 -0.000000 0.000000 -0.000000 16 C -0.032104 -0.022280 0.497424 -0.047682 0.003542 0.000521 17 C -0.037208 -0.042067 -0.044841 0.004567 0.000671 0.004779 18 C 0.531289 -0.026193 -0.044886 0.000243 0.004108 -0.039364 19 C 4.850039 0.538277 -0.034768 0.004305 -0.038415 0.364554 20 C 0.538277 4.862592 0.522050 -0.033769 0.365385 -0.039642 21 C -0.034768 0.522050 4.972515 0.362598 -0.036486 0.004666 22 H 0.004305 -0.033769 0.362598 0.525321 -0.004769 -0.000145 23 H -0.038415 0.365385 -0.036486 -0.004769 0.532207 -0.004791 24 H 0.364554 -0.039642 0.004666 -0.000145 -0.004791 0.534062 25 H -0.038066 0.004094 0.000736 0.000014 -0.000146 -0.004709 26 H 0.004427 0.000276 0.004724 -0.000131 0.000014 -0.000154 27 H 0.000003 0.000390 -0.005052 0.006728 -0.000015 -0.000000 25 26 27 1 C -0.000181 -0.010032 0.361751 2 C 0.000001 0.002065 -0.041434 3 H -0.000000 -0.000004 -0.005710 4 Br -0.000002 0.002393 -0.011408 5 C -0.000000 -0.001293 0.002292 6 C 0.000012 -0.000127 -0.000025 7 C -0.000000 0.000487 0.000002 8 C 0.000000 -0.000007 -0.000000 9 C 0.000000 0.000002 0.000001 10 C 0.000000 -0.000046 -0.000054 11 H -0.000000 -0.000000 -0.000017 12 H 0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 14 H -0.000000 0.000002 -0.000000 15 H 0.000002 0.005643 -0.000004 16 C 0.003116 -0.045481 -0.028095 17 C -0.035154 0.355240 0.004039 18 C 0.364579 -0.034741 -0.000117 19 C -0.038066 0.004427 0.000003 20 C 0.004094 0.000276 0.000390 21 C 0.000736 0.004724 -0.005052 22 H 0.000014 -0.000131 0.006728 23 H -0.000146 0.000014 -0.000015 24 H -0.004709 -0.000154 -0.000000 25 H 0.531389 -0.004767 0.000002 26 H -0.004767 0.541304 -0.000020 27 H 0.000002 -0.000020 0.443819 Mulliken charges: 1 1 C -0.202234 2 C -0.202234 3 H 0.272923 4 Br 0.077312 5 C 0.200368 6 C -0.161198 7 C -0.140285 8 C -0.112766 9 C -0.135022 10 C -0.168631 11 H 0.189789 12 H 0.178875 13 H 0.180220 14 H 0.179080 15 H 0.180225 16 C 0.200368 17 C -0.161198 18 C -0.140285 19 C -0.112766 20 C -0.135022 21 C -0.168631 22 H 0.189789 23 H 0.178875 24 H 0.180220 25 H 0.179080 26 H 0.180225 27 H 0.272923 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070689 2 C 0.070689 4 Br 0.077312 5 C 0.200368 6 C 0.019027 7 C 0.038796 8 C 0.067454 9 C 0.043853 10 C 0.021158 16 C 0.200368 17 C 0.019027 18 C 0.038796 19 C 0.067454 20 C 0.043853 21 C 0.021158 Electronic spatial extent (au): = 4357.5556 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7193 Y= 2.4485 Z= -0.0000 Tot= 2.5519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0083 YY= -80.0938 ZZ= -61.0728 XY= 7.8338 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2833 YY= -5.3688 ZZ= 13.6521 XY= 7.8338 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 73.9488 YYY= -6.8151 ZZZ= -0.0000 XYY= 23.8802 XXY= -20.5709 XXZ= -0.0000 XZZ= -52.9528 YZZ= 25.7666 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.0535 YYYY= -536.9189 ZZZZ= -2968.2367 XXXY= -15.4568 XXXZ= 0.0000 YYYX= 1.3319 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -297.4151 XXZZ= -643.5245 YYZZ= -586.1815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.1678 N-N= 1.213191270294D+03 E-N=-9.789737165076D+03 KE= 3.091093432980D+03 Symmetry A' KE= 2.448099561500D+03 Symmetry A" KE= 6.429938714799D+02 B after Tr= 0.021808 -0.041495 0.000000 Rot= 0.999986 -0.000000 0.000000 0.005366 Ang= 0.61 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 Br,1,B3,2,A2,3,D1,0 C,2,B4,1,A3,4,D2,0 C,5,B5,2,A4,1,D3,0 C,6,B6,5,A5,2,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,5,B9,2,A8,1,D7,0 H,10,B10,5,A9,2,D8,0 H,9,B11,10,A10,5,D9,0 H,8,B12,9,A11,10,D10,0 H,7,B13,8,A12,9,D11,0 H,6,B14,5,A13,2,D12,0 C,1,B15,2,A14,3,D13,0 C,16,B16,1,A15,2,D14,0 C,17,B17,16,A16,1,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 H,21,B21,20,A20,19,D19,0 H,20,B22,19,A21,18,D20,0 H,19,B23,18,A22,17,D21,0 H,18,B24,17,A23,16,D22,0 H,17,B25,16,A24,1,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.47298841 B2=1.08698398 B3=2.20166013 B4=1.4549601 B5=1.40914577 B6=1.3881356 B7=1.40069309 B8=1.39586287 B9=1.41351003 B10=1.08579327 B11=1.08508728 B12=1.08573621 B13=1.08513381 B14=1.08063407 B15=1.4549601 B16=1.40914577 B17=1.3881356 B18=1.40069309 B19=1.39586287 B20=1.39137834 B21=1.08579327 B22=1.08508728 B23=1.08573621 B24=1.08513381 B25=1.08063407 B26=1.08698398 A1=110.47352026 A2=70.45678985 A3=133.06007129 A4=126.71983486 A5=120.13316956 A6=120.32475307 A7=120.16879254 A8=114.30474854 A9=119.76287824 A10=119.74329009 A11=119.98019679 A12=120.11302152 A13=120.5503363 A14=133.06007129 A15=126.71983486 A16=120.13316956 A17=120.32475307 A18=120.16879254 A19=119.80859366 A20=119.73428698 A21=120.43836404 A22=119.83590745 A23=119.55804015 A24=120.5503363 A25=110.47352026 D1=-94.53710535 D2=109.70454661 D3=-42.40981903 D4=176.45884288 D5=-0.19933695 D6=1.69071928 D7=136.73734428 D8=3.04153562 D9=178.48303357 D10=-178.84321907 D11=-177.56181322 D12=-7.73864669 D13=155.75834804 D14=42.40981903 D15=-176.45884288 D16=0.19933695 D17=-1.69071928 D18=0.25909577 D19=-179.18218439 D20=-178.60204919 D21=179.72310749 D22=-179.05733675 D23=7.73864669 D24=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09-S ep-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C14H12Br(+1) cis-stilbene bromonium cation\\1,1\C,0.018823 314,0.0615705911,0.0008347924\C,0.018823314,0.0615705915,1.4738232074\ H,1.0369580056,0.0811784096,1.8540224334\Br,-0.1850998543,2.1263463519 ,0.7373289993\C,-0.9419044994,-0.3934858423,2.4672187024\C,-2.33893532 15,-0.2122813895,2.4331359663\C,-3.1382056598,-0.7692448634,3.42201364 03\C,-2.5639494215,-1.5178490527,4.4572733526\C,-1.1789589595,-1.67955 23677,4.5211998525\C,-0.3692732475,-1.0991652026,3.5498639367\H,0.7087 980786,-1.2145270465,3.6081809919\H,-0.7278145556,-2.2395540194,5.3337 767932\H,-3.1970329433,-1.9536854104,5.2241338679\H,-4.2113981351,-0.6 109639716,3.3951724901\H,-2.7932394656,0.4149321304,1.6794908605\C,-0. 9419044993,-0.3934858433,-0.9925607024\C,-2.3389353214,-0.2122813904,- 0.9584779664\C,-3.1382056597,-0.7692448648,-1.9473556401\C,-2.56394942 15,-1.5178490547,-2.982615352\C,-1.1789589594,-1.6795523697,-3.0465418 518\C,-0.3692732475,-1.0991652041,-2.0752059364\H,0.7087980787,-1.2145 270481,-2.1335229915\H,-0.7278145555,-2.2395540219,-3.8591187922\H,-3. 1970329432,-1.9536854128,-3.7494758671\H,-4.211398135,-0.610963973,-1. 92051449\H,-2.7932394656,0.4149321299,-0.2048328609\H,1.0369580056,0.0 81178409,-0.3793644336\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3112.2 024613\RMSD=4.416e-09\RMSF=7.114e-06\Dipole=0.6083944,-0.7986857,0.\Qu adrupole=0.8074955,-10.957531,10.1500355,0.7013746,0.,0.\PG=CS [SG(Br1 ),X(C14H12)]\\@ The archive entry for this job was punched. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 57 minutes 58.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 0.4 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 07:47:08 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-13362/515395/Gau-24476.chk" ------------------------------------------ C14H12Br(+1) cis-stilbene bromonium cation ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.018823314,0.0615705911,0.0008347924 C,0,0.018823314,0.0615705915,1.4738232074 H,0,1.0369580056,0.0811784096,1.8540224334 Br,0,-0.1850998543,2.1263463519,0.7373289993 C,0,-0.9419044994,-0.3934858423,2.4672187024 C,0,-2.3389353215,-0.2122813895,2.4331359663 C,0,-3.1382056598,-0.7692448634,3.4220136403 C,0,-2.5639494215,-1.5178490527,4.4572733526 C,0,-1.1789589595,-1.6795523677,4.5211998525 C,0,-0.3692732475,-1.0991652026,3.5498639367 H,0,0.7087980786,-1.2145270465,3.6081809919 H,0,-0.7278145556,-2.2395540194,5.3337767932 H,0,-3.1970329433,-1.9536854104,5.2241338679 H,0,-4.2113981351,-0.6109639716,3.3951724901 H,0,-2.7932394656,0.4149321304,1.6794908605 C,0,-0.9419044993,-0.3934858433,-0.9925607024 C,0,-2.3389353214,-0.2122813904,-0.9584779664 C,0,-3.1382056597,-0.7692448648,-1.9473556401 C,0,-2.5639494215,-1.5178490547,-2.982615352 C,0,-1.1789589594,-1.6795523697,-3.0465418518 C,0,-0.3692732475,-1.0991652041,-2.0752059364 H,0,0.7087980787,-1.2145270481,-2.1335229915 H,0,-0.7278145555,-2.2395540219,-3.8591187922 H,0,-3.1970329432,-1.9536854128,-3.7494758671 H,0,-4.211398135,-0.610963973,-1.92051449 H,0,-2.7932394656,0.4149321299,-0.2048328609 H,0,1.0369580056,0.081178409,-0.3793644336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.473 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.2017 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.455 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.087 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.2017 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.455 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4091 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.4135 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3881 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.0806 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4007 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3959 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3914 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0858 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4091 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3881 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0806 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(18,25) 1.0851 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3959 calculate D2E/DX2 analytically ! ! R26 R(19,24) 1.0857 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3914 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.0851 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 133.0601 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 110.4735 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 117.4229 calculate D2E/DX2 analytically ! ! A4 A(4,1,27) 100.7687 calculate D2E/DX2 analytically ! ! A5 A(16,1,27) 112.6634 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 110.4735 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 133.0601 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 100.7687 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 112.6634 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 117.4229 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 126.7198 calculate D2E/DX2 analytically ! ! A12 A(2,5,10) 114.3047 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 118.9701 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 120.1332 calculate D2E/DX2 analytically ! ! A15 A(5,6,15) 120.5503 calculate D2E/DX2 analytically ! ! A16 A(7,6,15) 119.1853 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.3248 calculate D2E/DX2 analytically ! ! A18 A(6,7,14) 119.558 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 120.113 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 120.1688 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 119.8359 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 119.9802 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 119.8086 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 120.4384 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 119.7433 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 120.4776 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 119.7629 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.7343 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 126.7198 calculate D2E/DX2 analytically ! ! A30 A(1,16,21) 114.3047 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 118.9701 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 120.1332 calculate D2E/DX2 analytically ! ! A33 A(16,17,26) 120.5503 calculate D2E/DX2 analytically ! ! A34 A(18,17,26) 119.1853 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 120.3248 calculate D2E/DX2 analytically ! ! A36 A(17,18,25) 119.558 calculate D2E/DX2 analytically ! ! A37 A(19,18,25) 120.113 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.1688 calculate D2E/DX2 analytically ! ! A39 A(18,19,24) 119.8359 calculate D2E/DX2 analytically ! ! A40 A(20,19,24) 119.9802 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.8086 calculate D2E/DX2 analytically ! ! A42 A(19,20,23) 120.4384 calculate D2E/DX2 analytically ! ! A43 A(21,20,23) 119.7433 calculate D2E/DX2 analytically ! ! A44 A(16,21,20) 120.4776 calculate D2E/DX2 analytically ! ! A45 A(16,21,22) 119.7629 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 119.7343 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 155.7583 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,5) -155.7583 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) 42.4098 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,21) -136.7373 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,17) -45.817 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,21) 135.0358 calculate D2E/DX2 analytically ! ! D9 D(27,1,16,17) -162.2252 calculate D2E/DX2 analytically ! ! D10 D(27,1,16,21) 18.6276 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -42.4098 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,10) 136.7373 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,6) 162.2252 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,10) -18.6276 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,6) 45.817 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,10) -135.0358 calculate D2E/DX2 analytically ! ! D17 D(2,5,6,7) 176.4588 calculate D2E/DX2 analytically ! ! D18 D(2,5,6,15) -7.7386 calculate D2E/DX2 analytically ! ! D19 D(10,5,6,7) -2.6527 calculate D2E/DX2 analytically ! ! D20 D(10,5,6,15) 173.1498 calculate D2E/DX2 analytically ! ! D21 D(2,5,10,9) -175.1279 calculate D2E/DX2 analytically ! ! D22 D(2,5,10,11) 3.0415 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,9) 4.0907 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,11) -177.7398 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) -0.1993 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,14) 179.0573 calculate D2E/DX2 analytically ! ! D27 D(15,6,7,8) -176.059 calculate D2E/DX2 analytically ! ! D28 D(15,6,7,14) 3.1977 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 1.6907 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,13) -179.7231 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) -177.5618 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,13) 1.0244 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) -0.2591 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,12) 178.602 calculate D2E/DX2 analytically ! ! D35 D(13,8,9,10) -178.8432 calculate D2E/DX2 analytically ! ! D36 D(13,8,9,12) 0.0179 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,5) -2.6478 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) 179.1822 calculate D2E/DX2 analytically ! ! D39 D(12,9,10,5) 178.483 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,11) 0.3131 calculate D2E/DX2 analytically ! ! D41 D(1,16,17,18) -176.4588 calculate D2E/DX2 analytically ! ! D42 D(1,16,17,26) 7.7386 calculate D2E/DX2 analytically ! ! D43 D(21,16,17,18) 2.6527 calculate D2E/DX2 analytically ! ! D44 D(21,16,17,26) -173.1498 calculate D2E/DX2 analytically ! ! D45 D(1,16,21,20) 175.1279 calculate D2E/DX2 analytically ! ! D46 D(1,16,21,22) -3.0415 calculate D2E/DX2 analytically ! ! D47 D(17,16,21,20) -4.0907 calculate D2E/DX2 analytically ! ! D48 D(17,16,21,22) 177.7398 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,19) 0.1993 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,25) -179.0573 calculate D2E/DX2 analytically ! ! D51 D(26,17,18,19) 176.059 calculate D2E/DX2 analytically ! ! D52 D(26,17,18,25) -3.1977 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) -1.6907 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,24) 179.7231 calculate D2E/DX2 analytically ! ! D55 D(25,18,19,20) 177.5618 calculate D2E/DX2 analytically ! ! D56 D(25,18,19,24) -1.0244 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,21) 0.2591 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,23) -178.602 calculate D2E/DX2 analytically ! ! D59 D(24,19,20,21) 178.8432 calculate D2E/DX2 analytically ! ! D60 D(24,19,20,23) -0.0179 calculate D2E/DX2 analytically ! ! D61 D(19,20,21,16) 2.6478 calculate D2E/DX2 analytically ! ! D62 D(19,20,21,22) -179.1822 calculate D2E/DX2 analytically ! ! D63 D(23,20,21,16) -178.483 calculate D2E/DX2 analytically ! ! D64 D(23,20,21,22) -0.3131 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 0.018823 0.061571 0.000835 2 6 0 0.018823 0.061571 1.473823 3 1 0 1.036958 0.081178 1.854022 4 35 0 -0.185100 2.126346 0.737329 5 6 0 -0.941904 -0.393486 2.467219 6 6 0 -2.338935 -0.212281 2.433136 7 6 0 -3.138206 -0.769245 3.422014 8 6 0 -2.563949 -1.517849 4.457273 9 6 0 -1.178959 -1.679552 4.521200 10 6 0 -0.369273 -1.099165 3.549864 11 1 0 0.708798 -1.214527 3.608181 12 1 0 -0.727815 -2.239554 5.333777 13 1 0 -3.197033 -1.953685 5.224134 14 1 0 -4.211398 -0.610964 3.395172 15 1 0 -2.793239 0.414932 1.679491 16 6 0 -0.941904 -0.393486 -0.992561 17 6 0 -2.338935 -0.212281 -0.958478 18 6 0 -3.138206 -0.769245 -1.947356 19 6 0 -2.563949 -1.517849 -2.982615 20 6 0 -1.178959 -1.679552 -3.046542 21 6 0 -0.369273 -1.099165 -2.075206 22 1 0 0.708798 -1.214527 -2.133523 23 1 0 -0.727815 -2.239554 -3.859119 24 1 0 -3.197033 -1.953685 -3.749476 25 1 0 -4.211398 -0.610964 -1.920514 26 1 0 -2.793239 0.414932 -0.204833 27 1 0 1.036958 0.081178 -0.379364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472988 0.000000 3 H 2.114542 1.086984 0.000000 4 Br 2.201660 2.201660 2.631186 0.000000 5 C 2.685726 1.454960 2.125374 3.148782 0.000000 6 C 3.398545 2.560137 3.437753 3.603325 1.409146 7 C 4.728800 3.801649 4.540243 4.930803 2.424163 8 C 5.387497 4.250442 4.722323 5.725126 2.802774 9 C 4.989979 3.708463 3.888997 5.458049 2.434954 10 C 3.754136 2.409953 2.499315 4.283480 1.413510 11 H 3.888115 2.580692 2.205360 4.494695 2.168115 12 H 5.856015 4.555424 4.539704 6.362622 3.416278 13 H 6.456457 5.335524 5.781436 6.771249 3.888497 14 H 5.465218 4.694535 5.513569 5.546898 3.405581 15 H 3.294002 2.841630 3.848671 3.258681 2.168293 16 C 1.454960 2.685726 3.499177 3.148782 3.459779 17 C 2.560137 3.398545 4.403741 3.603325 3.704042 18 C 3.801649 4.728800 5.710139 4.930803 4.945038 19 C 4.250442 5.387497 6.238308 5.725126 5.796198 20 C 3.708463 4.989979 5.659151 5.458049 5.666720 21 C 2.409953 3.754136 4.336996 4.283480 4.632441 22 H 2.580692 3.888115 4.205599 4.494695 4.956385 23 H 4.555424 5.856015 6.414063 6.362622 6.593660 24 H 5.335524 6.456457 7.312082 6.771249 6.794639 25 H 4.694535 5.465218 6.501648 5.546898 5.476229 26 H 2.841630 3.294002 4.361272 3.258681 3.349752 27 H 1.086984 2.114542 2.233387 2.631186 3.499177 6 7 8 9 10 6 C 0.000000 7 C 1.388136 0.000000 8 C 2.419147 1.400693 0.000000 9 C 2.803291 2.423947 1.395863 0.000000 10 C 2.431710 2.791448 2.411492 1.391378 0.000000 11 H 3.416710 3.877160 3.394678 2.147901 1.085793 12 H 3.888349 3.409785 2.158821 1.085087 2.147413 13 H 3.399778 2.157313 1.085736 2.154504 3.395528 14 H 2.142564 1.085134 2.159765 3.406686 3.876105 15 H 1.080634 2.134868 3.391798 3.881762 3.415611 16 C 3.704042 4.945038 5.796198 5.666720 4.632441 17 C 3.391614 4.487510 5.575437 5.790103 4.999128 18 C 4.487510 5.369369 6.473751 6.819789 6.164029 19 C 5.575437 6.473751 7.439889 7.632273 6.903998 20 C 5.790103 6.819789 7.632273 7.567742 6.671208 21 C 4.999128 6.164029 6.903998 6.671208 5.625070 22 H 5.580999 6.772127 7.364881 6.932908 5.785882 23 H 6.804264 7.809397 8.547200 8.411116 7.504803 24 H 6.480240 7.268880 8.242662 8.517737 7.874439 25 H 4.755979 5.451550 6.649264 7.199531 6.702634 26 H 2.749303 3.830834 5.052074 5.415547 4.718670 27 H 4.403741 5.710139 6.238308 5.659151 4.336996 11 12 13 14 15 11 H 0.000000 12 H 2.468242 0.000000 13 H 4.291058 2.488128 0.000000 14 H 4.961652 4.306489 2.485345 0.000000 15 H 4.317320 4.966496 4.282277 2.450959 0.000000 16 C 4.956385 6.593660 6.794639 5.476229 3.349752 17 C 5.580999 6.804264 6.480240 4.755979 2.749303 18 C 6.772127 7.809397 7.268880 5.451550 3.830834 19 C 7.364881 8.547200 8.242662 6.649264 5.052074 20 C 6.932908 8.411116 8.517737 7.199531 5.415547 21 C 5.785882 7.504803 7.874439 6.702634 4.718670 22 H 5.741704 7.673011 8.362834 7.425570 5.427567 23 H 7.673011 9.192896 9.417231 8.210506 6.479851 24 H 8.362834 9.417231 8.973610 7.340152 5.936925 25 H 7.425570 8.210506 7.340152 5.315687 4.002958 26 H 5.427567 6.479851 5.936925 4.002958 1.884324 27 H 4.205599 6.414063 7.312082 6.501648 4.361272 16 17 18 19 20 16 C 0.000000 17 C 1.409146 0.000000 18 C 2.424163 1.388136 0.000000 19 C 2.802774 2.419147 1.400693 0.000000 20 C 2.434954 2.803291 2.423947 1.395863 0.000000 21 C 1.413510 2.431710 2.791448 2.411492 1.391378 22 H 2.168115 3.416710 3.877160 3.394678 2.147901 23 H 3.416278 3.888349 3.409785 2.158821 1.085087 24 H 3.888497 3.399778 2.157313 1.085736 2.154504 25 H 3.405581 2.142564 1.085134 2.159765 3.406686 26 H 2.168293 1.080634 2.134868 3.391798 3.881762 27 H 2.125374 3.437753 4.540243 4.722323 3.888997 21 22 23 24 25 21 C 0.000000 22 H 1.085793 0.000000 23 H 2.147413 2.468242 0.000000 24 H 3.395528 4.291058 2.488128 0.000000 25 H 3.876105 4.961652 4.306489 2.485345 0.000000 26 H 3.415611 4.317320 4.966496 4.282277 2.450959 27 H 2.499315 2.205360 4.539704 5.781436 5.513569 26 27 26 H 0.000000 27 H 3.848671 0.000000 Stoichiometry C14H12Br(1+) Framework group CS[SG(Br),X(C14H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767887 0.889416 0.736494 2 6 0 0.767887 0.889416 -0.736494 3 1 0 1.386883 1.698011 -1.116693 4 35 0 2.310460 -0.498154 -0.000000 5 6 0 -0.167897 0.385052 -1.729890 6 6 0 -0.849598 -0.847755 -1.695807 7 6 0 -1.771822 -1.161673 -2.684685 8 6 0 -2.034678 -0.255535 -3.719944 9 6 0 -1.344400 0.956019 -3.783871 10 6 0 -0.397135 1.264450 -2.812535 11 1 0 0.148639 2.201294 -2.870852 12 1 0 -1.528256 1.651238 -4.596448 13 1 0 -2.760863 -0.507335 -4.486805 14 1 0 -2.280130 -2.120014 -2.657843 15 1 0 -0.613468 -1.585340 -0.942162 16 6 0 -0.167897 0.385052 1.729890 17 6 0 -0.849598 -0.847755 1.695807 18 6 0 -1.771822 -1.161673 2.684685 19 6 0 -2.034678 -0.255535 3.719944 20 6 0 -1.344400 0.956019 3.783871 21 6 0 -0.397135 1.264450 2.812535 22 1 0 0.148639 2.201294 2.870852 23 1 0 -1.528256 1.651238 4.596448 24 1 0 -2.760863 -0.507335 4.486805 25 1 0 -2.280130 -2.120014 2.657843 26 1 0 -0.613468 -1.585340 0.942162 27 1 0 1.386883 1.698011 1.116693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5641725 0.3371912 0.2503765 Standard basis: 6-31G(d) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 125 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1213.1912702939 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= 4.35D-04 NBF= 139 125 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 139 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/515395/Gau-24476.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') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') 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= 14401443. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1454 487. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 1528 1492. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -3112.20246132 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 0.19769426D+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= 3.19D+02 1.19D+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= 4.44D+01 1.55D+00. 45 vectors produced by pass 2 Test12= 2.87D-14 2.22D-09 XBig12= 3.46D+00 4.01D-01. 45 vectors produced by pass 3 Test12= 2.87D-14 2.22D-09 XBig12= 1.01D-01 4.05D-02. 45 vectors produced by pass 4 Test12= 2.87D-14 2.22D-09 XBig12= 1.45D-03 6.02D-03. 42 vectors produced by pass 5 Test12= 2.87D-14 2.22D-09 XBig12= 6.58D-06 3.14D-04. 20 vectors produced by pass 6 Test12= 2.87D-14 2.22D-09 XBig12= 2.05D-08 1.25D-05. 6 vectors produced by pass 7 Test12= 2.87D-14 2.22D-09 XBig12= 4.88D-11 6.26D-07. 3 vectors produced by pass 8 Test12= 2.87D-14 2.22D-09 XBig12= 1.25D-13 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 296 with 45 vectors. Isotropic polarizability for W= 0.000000 239.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.97020 -61.93178 -56.45204 -56.44886 -56.44769 Alpha occ. eigenvalues -- -10.31728 -10.31696 -10.24392 -10.24392 -10.22872 Alpha occ. eigenvalues -- -10.22872 -10.22661 -10.22661 -10.22217 -10.22217 Alpha occ. eigenvalues -- -10.21654 -10.21654 -10.21548 -10.21548 -8.64214 Alpha occ. eigenvalues -- -6.59579 -6.58478 -6.58099 -2.71150 -2.70927 Alpha occ. eigenvalues -- -2.70624 -2.69749 -2.69727 -0.92325 -0.88991 Alpha occ. eigenvalues -- -0.87236 -0.80280 -0.79488 -0.77761 -0.77460 Alpha occ. eigenvalues -- -0.74308 -0.68726 -0.64208 -0.63605 -0.63135 Alpha occ. eigenvalues -- -0.59210 -0.56042 -0.53731 -0.52480 -0.50653 Alpha occ. eigenvalues -- -0.48692 -0.47178 -0.46655 -0.45749 -0.45193 Alpha occ. eigenvalues -- -0.44671 -0.44406 -0.43344 -0.40047 -0.38406 Alpha occ. eigenvalues -- -0.38199 -0.37787 -0.37369 -0.37043 -0.35439 Alpha occ. eigenvalues -- -0.33424 -0.28650 -0.28255 -0.27801 -0.27716 Alpha virt. eigenvalues -- -0.13496 -0.10469 -0.03266 -0.02354 -0.01654 Alpha virt. eigenvalues -- -0.00729 0.04857 0.07710 0.09165 0.11568 Alpha virt. eigenvalues -- 0.12318 0.12455 0.13103 0.14548 0.15919 Alpha virt. eigenvalues -- 0.16188 0.16467 0.17896 0.19133 0.19308 Alpha virt. eigenvalues -- 0.21538 0.24374 0.24760 0.26956 0.27387 Alpha virt. eigenvalues -- 0.28400 0.28849 0.29879 0.30317 0.30951 Alpha virt. eigenvalues -- 0.33947 0.38041 0.39083 0.39559 0.41085 Alpha virt. eigenvalues -- 0.41491 0.42894 0.44003 0.45248 0.46240 Alpha virt. eigenvalues -- 0.46666 0.49493 0.50427 0.51082 0.51453 Alpha virt. eigenvalues -- 0.52112 0.52739 0.52883 0.53604 0.54109 Alpha virt. eigenvalues -- 0.54582 0.56397 0.57099 0.57295 0.57987 Alpha virt. eigenvalues -- 0.58599 0.59190 0.59447 0.59603 0.59736 Alpha virt. eigenvalues -- 0.60350 0.61549 0.63567 0.64761 0.65632 Alpha virt. eigenvalues -- 0.67613 0.70530 0.70690 0.74673 0.78422 Alpha virt. eigenvalues -- 0.79412 0.80806 0.80861 0.81182 0.82314 Alpha virt. eigenvalues -- 0.82776 0.83371 0.83500 0.83822 0.84599 Alpha virt. eigenvalues -- 0.86685 0.88147 0.88623 0.90319 0.92249 Alpha virt. eigenvalues -- 0.92423 0.92909 0.93692 0.95780 0.96400 Alpha virt. eigenvalues -- 0.96903 0.99943 1.01905 1.04328 1.08033 Alpha virt. eigenvalues -- 1.08225 1.10430 1.10920 1.12580 1.15332 Alpha virt. eigenvalues -- 1.18237 1.18323 1.22684 1.22999 1.26693 Alpha virt. eigenvalues -- 1.34417 1.36502 1.38410 1.38749 1.39824 Alpha virt. eigenvalues -- 1.40771 1.41028 1.43404 1.44803 1.46422 Alpha virt. eigenvalues -- 1.46674 1.46866 1.47192 1.47853 1.50429 Alpha virt. eigenvalues -- 1.50747 1.52875 1.58311 1.60522 1.69033 Alpha virt. eigenvalues -- 1.73946 1.76098 1.78783 1.79972 1.81666 Alpha virt. eigenvalues -- 1.83870 1.85183 1.87002 1.88823 1.89264 Alpha virt. eigenvalues -- 1.90704 1.94578 1.94983 1.97190 1.98707 Alpha virt. eigenvalues -- 2.00328 2.01710 2.03198 2.07814 2.10844 Alpha virt. eigenvalues -- 2.11383 2.11562 2.12646 2.13482 2.15870 Alpha virt. eigenvalues -- 2.17660 2.21335 2.21944 2.24733 2.25573 Alpha virt. eigenvalues -- 2.27685 2.28283 2.28391 2.33630 2.35686 Alpha virt. eigenvalues -- 2.39061 2.48881 2.52485 2.55615 2.55986 Alpha virt. eigenvalues -- 2.57151 2.61790 2.62125 2.66174 2.67906 Alpha virt. eigenvalues -- 2.70058 2.71027 2.71130 2.72638 2.73414 Alpha virt. eigenvalues -- 2.73658 2.81051 2.82956 2.96584 3.01668 Alpha virt. eigenvalues -- 3.16383 3.36668 3.39057 4.03136 4.06123 Alpha virt. eigenvalues -- 4.07192 4.08632 4.09164 4.10972 4.17098 Alpha virt. eigenvalues -- 4.29195 4.29523 4.31399 4.36430 4.46986 Alpha virt. eigenvalues -- 4.65644 4.70746 8.60468 73.76747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346728 0.213554 -0.041434 0.084007 -0.026315 -0.005906 2 C 0.213554 5.346728 0.361751 0.084007 0.361258 -0.060176 3 H -0.041434 0.361751 0.443819 -0.011408 -0.028095 0.004039 4 Br 0.084007 0.084007 -0.011408 34.837828 -0.031982 -0.000307 5 C -0.026315 0.361258 -0.028095 -0.031982 4.659097 0.519962 6 C -0.005906 -0.060176 0.004039 -0.000307 0.519962 4.971951 7 C -0.000029 0.007199 -0.000117 0.000189 -0.012389 0.527925 8 C 0.000020 0.000417 0.000003 0.000010 -0.032104 -0.037208 9 C -0.000228 0.006132 0.000390 -0.000002 -0.022280 -0.042067 10 C 0.004326 -0.033703 -0.005052 -0.000447 0.497424 -0.044841 11 H 0.000368 -0.007405 0.006728 -0.000022 -0.047682 0.004567 12 H 0.000002 -0.000183 -0.000015 0.000001 0.003542 0.000671 13 H -0.000000 0.000003 -0.000000 -0.000000 0.000521 0.004779 14 H 0.000001 -0.000181 0.000002 -0.000002 0.003116 -0.035154 15 H 0.002065 -0.010032 -0.000020 0.002393 -0.045482 0.355240 16 C 0.361258 -0.026315 0.002292 -0.031982 -0.000078 0.000250 17 C -0.060176 -0.005906 -0.000025 -0.000307 0.000250 -0.002531 18 C 0.007199 -0.000029 0.000002 0.000189 -0.000026 0.000154 19 C 0.000417 0.000020 -0.000000 0.000010 0.000000 -0.000007 20 C 0.006132 -0.000228 0.000001 -0.000002 0.000004 -0.000001 21 C -0.033703 0.004326 -0.000054 -0.000447 -0.000116 -0.000002 22 H -0.007405 0.000368 -0.000017 -0.000022 0.000008 0.000000 23 H -0.000183 0.000002 -0.000000 0.000001 -0.000000 0.000000 24 H 0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 H -0.000181 0.000001 -0.000000 -0.000002 -0.000000 0.000012 26 H -0.010032 0.002065 -0.000004 0.002393 -0.001293 -0.000127 27 H 0.361751 -0.041434 -0.005710 -0.011408 0.002292 -0.000025 7 8 9 10 11 12 1 C -0.000029 0.000020 -0.000228 0.004326 0.000368 0.000002 2 C 0.007199 0.000417 0.006132 -0.033703 -0.007405 -0.000183 3 H -0.000117 0.000003 0.000390 -0.005052 0.006728 -0.000015 4 Br 0.000189 0.000010 -0.000002 -0.000447 -0.000022 0.000001 5 C -0.012389 -0.032104 -0.022280 0.497424 -0.047682 0.003542 6 C 0.527925 -0.037208 -0.042067 -0.044841 0.004567 0.000671 7 C 4.861871 0.531289 -0.026193 -0.044886 0.000243 0.004108 8 C 0.531289 4.850039 0.538277 -0.034768 0.004305 -0.038415 9 C -0.026193 0.538277 4.862593 0.522050 -0.033769 0.365385 10 C -0.044886 -0.034768 0.522050 4.972515 0.362598 -0.036486 11 H 0.000243 0.004305 -0.033769 0.362598 0.525321 -0.004769 12 H 0.004108 -0.038415 0.365385 -0.036486 -0.004769 0.532207 13 H -0.039364 0.364554 -0.039642 0.004666 -0.000145 -0.004791 14 H 0.364579 -0.038066 0.004094 0.000736 0.000014 -0.000146 15 H -0.034741 0.004427 0.000276 0.004724 -0.000131 0.000014 16 C -0.000026 0.000000 0.000004 -0.000116 0.000008 -0.000000 17 C 0.000154 -0.000007 -0.000001 -0.000002 0.000000 0.000000 18 C -0.000018 0.000000 0.000000 0.000001 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C 0.000001 -0.000000 0.000000 -0.000007 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 26 H 0.000487 -0.000007 0.000002 -0.000046 -0.000000 0.000000 27 H 0.000002 -0.000000 0.000001 -0.000054 -0.000017 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000001 0.002065 0.361258 -0.060176 0.007199 2 C 0.000003 -0.000181 -0.010032 -0.026315 -0.005906 -0.000029 3 H -0.000000 0.000002 -0.000020 0.002292 -0.000025 0.000002 4 Br -0.000000 -0.000002 0.002393 -0.031982 -0.000307 0.000189 5 C 0.000521 0.003116 -0.045482 -0.000078 0.000250 -0.000026 6 C 0.004779 -0.035154 0.355240 0.000250 -0.002531 0.000154 7 C -0.039364 0.364579 -0.034741 -0.000026 0.000154 -0.000018 8 C 0.364554 -0.038066 0.004427 0.000000 -0.000007 0.000000 9 C -0.039642 0.004094 0.000276 0.000004 -0.000001 0.000000 10 C 0.004666 0.000736 0.004724 -0.000116 -0.000002 0.000001 11 H -0.000145 0.000014 -0.000131 0.000008 0.000000 -0.000000 12 H -0.004791 -0.000146 0.000014 -0.000000 0.000000 0.000000 13 H 0.534062 -0.004709 -0.000154 0.000000 0.000000 -0.000000 14 H -0.004709 0.531389 -0.004767 -0.000000 0.000012 -0.000000 15 H -0.000154 -0.004767 0.541304 -0.001293 -0.000127 0.000487 16 C 0.000000 -0.000000 -0.001293 4.659097 0.519962 -0.012389 17 C 0.000000 0.000012 -0.000127 0.519962 4.971951 0.527925 18 C -0.000000 -0.000000 0.000487 -0.012389 0.527925 4.861871 19 C 0.000000 0.000000 -0.000007 -0.032104 -0.037208 0.531289 20 C -0.000000 0.000000 0.000002 -0.022280 -0.042067 -0.026193 21 C 0.000000 0.000000 -0.000046 0.497424 -0.044841 -0.044886 22 H -0.000000 -0.000000 -0.000000 -0.047682 0.004567 0.000243 23 H -0.000000 0.000000 0.000000 0.003542 0.000671 0.004108 24 H -0.000000 -0.000000 -0.000000 0.000521 0.004779 -0.039364 25 H -0.000000 -0.000000 0.000002 0.003116 -0.035154 0.364579 26 H -0.000000 0.000002 0.005643 -0.045482 0.355240 -0.034741 27 H 0.000000 -0.000000 -0.000004 -0.028095 0.004039 -0.000117 19 20 21 22 23 24 1 C 0.000417 0.006132 -0.033703 -0.007405 -0.000183 0.000003 2 C 0.000020 -0.000228 0.004326 0.000368 0.000002 -0.000000 3 H -0.000000 0.000001 -0.000054 -0.000017 -0.000000 0.000000 4 Br 0.000010 -0.000002 -0.000447 -0.000022 0.000001 -0.000000 5 C 0.000000 0.000004 -0.000116 0.000008 -0.000000 0.000000 6 C -0.000007 -0.000001 -0.000002 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000007 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000007 0.000002 -0.000046 -0.000000 0.000000 -0.000000 16 C -0.032104 -0.022280 0.497424 -0.047682 0.003542 0.000521 17 C -0.037208 -0.042067 -0.044841 0.004567 0.000671 0.004779 18 C 0.531289 -0.026193 -0.044886 0.000243 0.004108 -0.039364 19 C 4.850039 0.538277 -0.034768 0.004305 -0.038415 0.364554 20 C 0.538277 4.862593 0.522050 -0.033769 0.365385 -0.039642 21 C -0.034768 0.522050 4.972515 0.362598 -0.036486 0.004666 22 H 0.004305 -0.033769 0.362598 0.525321 -0.004769 -0.000145 23 H -0.038415 0.365385 -0.036486 -0.004769 0.532207 -0.004791 24 H 0.364554 -0.039642 0.004666 -0.000145 -0.004791 0.534062 25 H -0.038066 0.004094 0.000736 0.000014 -0.000146 -0.004709 26 H 0.004427 0.000276 0.004724 -0.000131 0.000014 -0.000154 27 H 0.000003 0.000390 -0.005052 0.006728 -0.000015 -0.000000 25 26 27 1 C -0.000181 -0.010032 0.361751 2 C 0.000001 0.002065 -0.041434 3 H -0.000000 -0.000004 -0.005710 4 Br -0.000002 0.002393 -0.011408 5 C -0.000000 -0.001293 0.002292 6 C 0.000012 -0.000127 -0.000025 7 C -0.000000 0.000487 0.000002 8 C 0.000000 -0.000007 -0.000000 9 C 0.000000 0.000002 0.000001 10 C 0.000000 -0.000046 -0.000054 11 H -0.000000 -0.000000 -0.000017 12 H 0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 14 H -0.000000 0.000002 -0.000000 15 H 0.000002 0.005643 -0.000004 16 C 0.003116 -0.045482 -0.028095 17 C -0.035154 0.355240 0.004039 18 C 0.364579 -0.034741 -0.000117 19 C -0.038066 0.004427 0.000003 20 C 0.004094 0.000276 0.000390 21 C 0.000736 0.004724 -0.005052 22 H 0.000014 -0.000131 0.006728 23 H -0.000146 0.000014 -0.000015 24 H -0.004709 -0.000154 -0.000000 25 H 0.531389 -0.004767 0.000002 26 H -0.004767 0.541304 -0.000020 27 H 0.000002 -0.000020 0.443819 Mulliken charges: 1 1 C -0.202235 2 C -0.202235 3 H 0.272924 4 Br 0.077312 5 C 0.200368 6 C -0.161198 7 C -0.140284 8 C -0.112766 9 C -0.135022 10 C -0.168631 11 H 0.189789 12 H 0.178875 13 H 0.180220 14 H 0.179080 15 H 0.180225 16 C 0.200368 17 C -0.161198 18 C -0.140284 19 C -0.112766 20 C -0.135022 21 C -0.168631 22 H 0.189789 23 H 0.178875 24 H 0.180220 25 H 0.179080 26 H 0.180225 27 H 0.272924 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070688 2 C 0.070688 4 Br 0.077312 5 C 0.200368 6 C 0.019027 7 C 0.038796 8 C 0.067453 9 C 0.043853 10 C 0.021158 16 C 0.200368 17 C 0.019027 18 C 0.038796 19 C 0.067453 20 C 0.043853 21 C 0.021158 APT charges: 1 1 C 1.137496 2 C 1.137496 3 H 0.063227 4 Br -0.941862 5 C -0.569335 6 C 0.096779 7 C -0.210028 8 C 0.146255 9 C -0.132894 10 C 0.168233 11 H 0.061069 12 H 0.042653 13 H 0.044312 14 H 0.048925 15 H 0.074239 16 C -0.569335 17 C 0.096779 18 C -0.210028 19 C 0.146255 20 C -0.132894 21 C 0.168233 22 H 0.061069 23 H 0.042653 24 H 0.044312 25 H 0.048925 26 H 0.074239 27 H 0.063227 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.200723 2 C 1.200723 4 Br -0.941862 5 C -0.569335 6 C 0.171018 7 C -0.161103 8 C 0.190567 9 C -0.090241 10 C 0.229301 16 C -0.569335 17 C 0.171018 18 C -0.161103 19 C 0.190567 20 C -0.090241 21 C 0.229302 Electronic spatial extent (au): = 4357.5556 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7192 Y= 2.4485 Z= 0.0000 Tot= 2.5519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0083 YY= -80.0938 ZZ= -61.0728 XY= 7.8338 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2833 YY= -5.3688 ZZ= 13.6521 XY= 7.8338 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 73.9488 YYY= -6.8151 ZZZ= 0.0000 XYY= 23.8802 XXY= -20.5709 XXZ= -0.0000 XZZ= -52.9528 YZZ= 25.7666 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.0534 YYYY= -536.9189 ZZZZ= -2968.2372 XXXY= -15.4569 XXXZ= 0.0000 YYYX= 1.3319 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -297.4151 XXZZ= -643.5246 YYZZ= -586.1815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.1678 N-N= 1.213191270294D+03 E-N=-9.789737150215D+03 KE= 3.091093428426D+03 Symmetry A' KE= 2.448099558350D+03 Symmetry A" KE= 6.429938700762D+02 Exact polarizability: 237.302 26.440 194.518 0.000 -0.000 285.270 Approx polarizability: 307.972 24.821 261.364 -0.000 0.000 309.166 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 --- -147.7429 -29.2462 -14.7513 -12.4480 -10.0626 -0.0078 Low frequencies --- -0.0041 0.0046 26.9064 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 206.5632929 8.4073687 3688.5362444 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -147.6739 -27.6950 26.9002 Red. masses -- 5.7350 3.7805 4.8864 Frc consts -- 0.0737 0.0017 0.0021 IR Inten -- 398.8812 87.8939 1.6866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.22 0.06 0.07 -0.10 -0.04 0.09 -0.01 -0.00 2 6 0.20 -0.22 0.06 -0.07 0.10 -0.04 0.09 -0.01 0.00 3 1 0.19 -0.22 0.03 -0.08 0.12 -0.01 0.09 -0.02 -0.01 4 35 0.00 0.00 -0.08 -0.00 0.00 0.05 0.04 -0.03 0.00 5 6 0.09 -0.13 0.02 -0.01 0.05 -0.03 0.04 -0.00 0.04 6 6 0.13 -0.13 -0.07 0.14 -0.04 -0.07 0.10 -0.03 0.03 7 6 0.06 -0.05 -0.05 0.14 -0.09 -0.05 0.02 -0.01 0.09 8 6 0.00 0.01 0.04 -0.00 -0.06 0.01 -0.12 0.04 0.17 9 6 -0.01 0.02 0.12 -0.14 0.02 0.04 -0.17 0.07 0.18 10 6 0.01 -0.03 0.13 -0.13 0.07 0.01 -0.09 0.05 0.11 11 1 -0.03 -0.01 0.19 -0.22 0.13 0.03 -0.13 0.08 0.11 12 1 -0.03 0.09 0.18 -0.24 0.04 0.07 -0.27 0.11 0.24 13 1 -0.02 0.07 0.04 -0.00 -0.10 0.02 -0.18 0.05 0.23 14 1 0.07 -0.06 -0.09 0.26 -0.15 -0.10 0.06 -0.04 0.08 15 1 0.20 -0.21 -0.17 0.30 -0.06 -0.15 0.20 -0.07 -0.03 16 6 -0.09 0.13 0.02 0.01 -0.05 -0.03 0.04 -0.00 -0.04 17 6 -0.13 0.13 -0.07 -0.14 0.04 -0.07 0.10 -0.03 -0.03 18 6 -0.06 0.05 -0.05 -0.14 0.09 -0.05 0.02 -0.01 -0.09 19 6 -0.00 -0.01 0.04 0.00 0.06 0.01 -0.12 0.04 -0.17 20 6 0.01 -0.02 0.12 0.14 -0.02 0.04 -0.17 0.07 -0.18 21 6 -0.01 0.03 0.13 0.13 -0.07 0.01 -0.09 0.05 -0.11 22 1 0.03 0.01 0.19 0.22 -0.13 0.03 -0.13 0.08 -0.11 23 1 0.03 -0.09 0.18 0.24 -0.04 0.07 -0.27 0.11 -0.24 24 1 0.02 -0.07 0.04 0.00 0.10 0.02 -0.18 0.05 -0.23 25 1 -0.07 0.06 -0.09 -0.26 0.15 -0.10 0.06 -0.04 -0.08 26 1 -0.20 0.21 -0.17 -0.30 0.06 -0.15 0.20 -0.07 0.03 27 1 -0.19 0.22 0.03 0.08 -0.12 -0.01 0.09 -0.02 0.01 4 5 6 A' A" A' Frequencies -- 77.6491 78.9749 127.3438 Red. masses -- 6.1524 6.6366 5.1521 Frc consts -- 0.0219 0.0244 0.0492 IR Inten -- 9.9733 0.6824 4.2053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.00 -0.05 0.08 -0.13 -0.07 -0.11 -0.00 2 6 -0.03 -0.07 0.00 0.05 -0.08 -0.13 -0.07 -0.11 0.00 3 1 -0.06 -0.04 0.01 0.11 -0.15 -0.17 -0.09 -0.08 0.02 4 35 0.15 0.07 -0.00 0.00 0.00 0.16 0.09 0.01 -0.00 5 6 -0.01 -0.08 -0.00 0.05 -0.09 -0.13 -0.05 -0.08 -0.02 6 6 -0.14 -0.01 0.06 -0.02 -0.06 -0.12 -0.04 -0.09 -0.14 7 6 -0.21 0.06 0.10 -0.13 0.05 -0.05 0.00 -0.01 -0.22 8 6 -0.14 0.04 0.07 -0.18 0.11 0.02 0.00 0.09 -0.13 9 6 0.02 -0.05 -0.02 -0.09 0.06 -0.01 -0.05 0.13 0.03 10 6 0.07 -0.11 -0.05 0.03 -0.05 -0.09 -0.07 0.03 0.07 11 1 0.17 -0.17 -0.11 0.08 -0.08 -0.10 -0.08 0.05 0.17 12 1 0.09 -0.07 -0.05 -0.11 0.10 0.04 -0.07 0.22 0.11 13 1 -0.20 0.09 0.11 -0.28 0.20 0.08 0.03 0.15 -0.17 14 1 -0.33 0.12 0.17 -0.19 0.08 -0.05 0.02 -0.02 -0.33 15 1 -0.20 -0.00 0.08 0.01 -0.10 -0.18 -0.09 -0.13 -0.16 16 6 -0.01 -0.08 0.00 -0.05 0.09 -0.13 -0.05 -0.08 0.02 17 6 -0.14 -0.01 -0.06 0.02 0.06 -0.12 -0.04 -0.09 0.14 18 6 -0.21 0.06 -0.10 0.13 -0.05 -0.05 0.00 -0.01 0.22 19 6 -0.14 0.04 -0.07 0.18 -0.11 0.02 0.00 0.09 0.13 20 6 0.02 -0.05 0.02 0.09 -0.06 -0.01 -0.05 0.13 -0.03 21 6 0.07 -0.11 0.05 -0.03 0.05 -0.09 -0.07 0.03 -0.07 22 1 0.17 -0.17 0.11 -0.08 0.08 -0.10 -0.08 0.05 -0.17 23 1 0.09 -0.07 0.05 0.11 -0.10 0.04 -0.07 0.22 -0.11 24 1 -0.20 0.09 -0.11 0.28 -0.20 0.08 0.03 0.15 0.17 25 1 -0.33 0.12 -0.17 0.19 -0.08 -0.05 0.02 -0.02 0.33 26 1 -0.20 -0.00 -0.08 -0.01 0.10 -0.18 -0.09 -0.13 0.16 27 1 -0.06 -0.04 -0.01 -0.11 0.15 -0.17 -0.09 -0.08 -0.02 7 8 9 A" A' A' Frequencies -- 146.5464 204.7247 265.4056 Red. masses -- 4.6872 6.9567 5.3341 Frc consts -- 0.0593 0.1718 0.2214 IR Inten -- 0.0025 32.0100 36.6341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.04 -0.05 0.08 -0.01 0.06 -0.08 -0.02 2 6 0.07 0.07 -0.04 -0.05 0.08 0.01 0.06 -0.08 0.02 3 1 0.07 0.13 0.07 0.02 0.02 -0.01 0.04 -0.10 -0.04 4 35 -0.00 -0.00 -0.04 0.13 -0.10 -0.00 -0.04 0.05 -0.00 5 6 0.16 0.07 -0.09 -0.14 0.15 0.07 -0.05 -0.07 0.15 6 6 0.17 0.07 0.03 -0.12 0.14 0.11 -0.11 -0.04 0.14 7 6 0.05 0.05 0.15 0.00 -0.00 0.04 -0.03 0.01 0.05 8 6 -0.04 0.02 0.15 0.08 -0.11 -0.07 0.15 -0.00 -0.00 9 6 0.02 -0.02 -0.01 -0.05 -0.03 -0.04 0.11 0.02 0.12 10 6 0.12 0.02 -0.11 -0.16 0.10 0.03 -0.01 -0.01 0.23 11 1 0.13 0.00 -0.20 -0.23 0.15 0.02 0.00 -0.01 0.31 12 1 -0.04 -0.07 -0.03 -0.03 -0.09 -0.10 0.19 0.04 0.12 13 1 -0.16 0.02 0.26 0.23 -0.24 -0.17 0.29 -0.01 -0.13 14 1 0.02 0.06 0.25 0.08 -0.04 0.06 -0.06 0.02 -0.02 15 1 0.28 0.10 0.03 -0.12 0.18 0.14 -0.18 -0.08 0.12 16 6 -0.16 -0.07 -0.09 -0.14 0.15 -0.07 -0.05 -0.07 -0.15 17 6 -0.17 -0.07 0.03 -0.12 0.14 -0.11 -0.11 -0.04 -0.14 18 6 -0.05 -0.05 0.15 0.00 -0.00 -0.04 -0.03 0.01 -0.05 19 6 0.04 -0.02 0.15 0.08 -0.11 0.07 0.15 -0.00 0.00 20 6 -0.02 0.02 -0.01 -0.05 -0.03 0.04 0.11 0.02 -0.12 21 6 -0.12 -0.02 -0.11 -0.16 0.10 -0.03 -0.01 -0.01 -0.23 22 1 -0.13 -0.00 -0.20 -0.23 0.15 -0.02 0.00 -0.01 -0.31 23 1 0.04 0.07 -0.03 -0.03 -0.09 0.10 0.19 0.04 -0.12 24 1 0.16 -0.02 0.26 0.23 -0.24 0.17 0.29 -0.01 0.13 25 1 -0.02 -0.06 0.25 0.08 -0.04 -0.06 -0.06 0.02 0.02 26 1 -0.28 -0.10 0.03 -0.12 0.18 -0.14 -0.18 -0.08 -0.12 27 1 -0.07 -0.13 0.07 0.02 0.02 0.01 0.04 -0.10 0.04 10 11 12 A" A' A" Frequencies -- 307.5333 388.6450 391.5354 Red. masses -- 4.0324 4.9641 2.8225 Frc consts -- 0.2247 0.4418 0.2549 IR Inten -- 220.8374 214.7766 11.3314 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.12 0.06 0.26 -0.16 0.04 -0.00 0.00 -0.05 2 6 -0.19 0.12 0.06 0.26 -0.16 -0.04 0.00 -0.00 -0.05 3 1 -0.28 0.19 0.04 0.30 -0.18 -0.03 0.03 -0.03 -0.06 4 35 0.00 -0.00 -0.03 -0.02 0.04 0.00 -0.00 0.00 -0.01 5 6 -0.02 -0.08 0.06 0.09 0.00 -0.08 0.03 -0.03 -0.02 6 6 0.04 -0.14 -0.05 0.00 0.06 -0.06 -0.09 0.04 0.09 7 6 0.01 -0.04 -0.05 -0.10 0.05 0.01 0.11 -0.06 -0.06 8 6 -0.07 0.09 0.06 -0.01 -0.08 -0.11 0.04 0.00 0.01 9 6 0.07 0.01 0.02 -0.06 -0.05 -0.06 -0.10 0.08 0.10 10 6 0.11 -0.11 0.00 -0.11 0.05 -0.01 0.10 -0.05 -0.05 11 1 0.19 -0.16 0.00 -0.24 0.13 0.01 0.22 -0.12 -0.12 12 1 0.12 0.03 0.04 -0.07 -0.05 -0.06 -0.23 0.16 0.20 13 1 -0.18 0.20 0.13 0.07 -0.15 -0.17 0.04 0.01 0.01 14 1 0.01 -0.04 -0.14 -0.16 0.09 0.15 0.18 -0.10 -0.13 15 1 0.07 -0.21 -0.13 -0.02 0.06 -0.05 -0.28 0.14 0.24 16 6 0.02 0.08 0.06 0.09 0.00 0.08 -0.03 0.03 -0.02 17 6 -0.04 0.14 -0.05 0.00 0.06 0.06 0.09 -0.04 0.09 18 6 -0.01 0.04 -0.05 -0.10 0.05 -0.01 -0.11 0.06 -0.06 19 6 0.07 -0.09 0.06 -0.01 -0.08 0.11 -0.04 -0.00 0.01 20 6 -0.07 -0.01 0.02 -0.06 -0.05 0.06 0.10 -0.08 0.10 21 6 -0.11 0.11 0.00 -0.11 0.05 0.01 -0.10 0.05 -0.05 22 1 -0.19 0.16 0.00 -0.24 0.13 -0.01 -0.22 0.12 -0.12 23 1 -0.12 -0.03 0.04 -0.07 -0.05 0.06 0.23 -0.16 0.20 24 1 0.18 -0.20 0.13 0.07 -0.15 0.17 -0.04 -0.01 0.01 25 1 -0.01 0.04 -0.14 -0.16 0.09 -0.15 -0.18 0.10 -0.13 26 1 -0.07 0.21 -0.13 -0.02 0.06 0.05 0.28 -0.14 0.24 27 1 0.28 -0.19 0.04 0.30 -0.18 0.03 -0.03 0.03 -0.06 13 14 15 A' A" A' Frequencies -- 420.2514 463.2919 507.4032 Red. masses -- 3.0623 4.2978 3.6443 Frc consts -- 0.3187 0.5435 0.5528 IR Inten -- 10.2150 163.1043 106.1530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.01 -0.06 0.08 0.18 0.14 0.00 -0.00 2 6 -0.07 0.03 0.01 0.06 -0.08 0.18 0.14 0.00 0.00 3 1 -0.11 0.06 0.02 0.10 -0.09 0.20 0.21 -0.10 -0.10 4 35 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 0.00 -0.08 0.13 0.09 -0.13 0.09 0.15 6 6 0.12 -0.09 -0.08 -0.01 0.10 -0.04 -0.00 0.00 -0.02 7 6 -0.09 0.06 0.07 0.08 -0.03 -0.10 0.06 -0.02 -0.09 8 6 0.00 0.03 0.02 -0.17 0.00 0.00 -0.14 0.05 0.02 9 6 0.12 -0.04 -0.08 -0.02 -0.07 -0.06 0.06 -0.07 -0.06 10 6 -0.09 0.07 0.08 0.02 -0.03 -0.08 -0.03 -0.04 0.03 11 1 -0.22 0.15 0.20 0.10 -0.09 -0.24 0.06 -0.10 -0.07 12 1 0.23 -0.11 -0.16 0.03 -0.10 -0.10 0.25 -0.13 -0.15 13 1 -0.01 0.03 0.03 -0.28 0.05 0.10 -0.23 0.11 0.09 14 1 -0.20 0.12 0.12 0.25 -0.13 -0.12 0.22 -0.11 -0.19 15 1 0.26 -0.15 -0.17 0.01 0.08 -0.07 0.08 -0.09 -0.13 16 6 -0.02 -0.01 -0.00 0.08 -0.13 0.09 -0.13 0.09 -0.15 17 6 0.12 -0.09 0.08 0.01 -0.10 -0.04 -0.00 0.00 0.02 18 6 -0.09 0.06 -0.07 -0.08 0.03 -0.10 0.06 -0.02 0.09 19 6 0.00 0.03 -0.02 0.17 -0.00 0.00 -0.14 0.05 -0.02 20 6 0.12 -0.04 0.08 0.02 0.07 -0.06 0.06 -0.07 0.06 21 6 -0.09 0.07 -0.08 -0.02 0.03 -0.08 -0.03 -0.04 -0.03 22 1 -0.22 0.15 -0.20 -0.10 0.09 -0.24 0.06 -0.10 0.07 23 1 0.23 -0.11 0.16 -0.03 0.10 -0.10 0.25 -0.13 0.15 24 1 -0.01 0.03 -0.03 0.28 -0.05 0.10 -0.23 0.11 -0.09 25 1 -0.20 0.12 -0.12 -0.25 0.13 -0.12 0.22 -0.11 0.19 26 1 0.26 -0.15 0.17 -0.01 -0.08 -0.07 0.08 -0.09 0.13 27 1 -0.11 0.06 -0.02 -0.10 0.09 0.20 0.21 -0.10 0.10 16 17 18 A" A' A" Frequencies -- 531.6712 539.7653 624.0201 Red. masses -- 3.6965 5.6728 6.3727 Frc consts -- 0.6156 0.9738 1.4621 IR Inten -- 36.5776 17.1115 2.8463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.16 0.09 0.32 0.00 -0.05 -0.01 -0.01 2 6 0.01 0.09 0.16 0.09 0.32 -0.00 0.05 0.01 -0.01 3 1 -0.12 0.25 0.28 0.02 0.32 -0.13 0.01 0.05 -0.00 4 35 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 5 6 0.18 -0.04 -0.02 0.13 -0.07 0.07 0.01 -0.08 0.07 6 6 0.01 0.04 -0.06 -0.01 -0.05 -0.02 0.08 -0.06 0.18 7 6 -0.07 0.05 -0.03 -0.06 0.07 -0.06 0.16 0.20 0.03 8 6 -0.03 -0.07 -0.14 -0.05 -0.02 -0.15 -0.02 0.09 -0.07 9 6 -0.09 -0.04 0.05 -0.05 -0.03 0.04 -0.09 0.07 -0.19 10 6 0.00 -0.06 0.00 -0.03 -0.15 0.07 -0.15 -0.18 -0.02 11 1 -0.13 0.01 -0.01 -0.10 -0.11 0.04 -0.10 -0.21 0.04 12 1 -0.17 0.09 0.17 0.01 0.11 0.14 0.05 0.16 -0.15 13 1 -0.01 -0.07 -0.16 -0.01 -0.03 -0.19 -0.08 -0.16 0.06 14 1 -0.16 0.10 0.15 -0.12 0.10 0.01 0.13 0.22 -0.05 15 1 -0.22 0.05 0.02 -0.18 -0.14 -0.05 -0.05 -0.17 0.12 16 6 -0.18 0.04 -0.02 0.13 -0.07 -0.07 -0.01 0.08 0.07 17 6 -0.01 -0.04 -0.06 -0.01 -0.05 0.02 -0.08 0.06 0.18 18 6 0.07 -0.05 -0.03 -0.06 0.07 0.06 -0.16 -0.20 0.03 19 6 0.03 0.07 -0.14 -0.05 -0.02 0.15 0.02 -0.09 -0.07 20 6 0.09 0.04 0.05 -0.05 -0.03 -0.04 0.09 -0.07 -0.19 21 6 -0.00 0.06 0.00 -0.03 -0.15 -0.07 0.15 0.18 -0.02 22 1 0.13 -0.01 -0.01 -0.10 -0.11 -0.04 0.10 0.21 0.04 23 1 0.17 -0.09 0.17 0.01 0.11 -0.14 -0.05 -0.16 -0.15 24 1 0.01 0.07 -0.16 -0.01 -0.03 0.19 0.08 0.16 0.06 25 1 0.16 -0.10 0.15 -0.12 0.10 -0.01 -0.13 -0.22 -0.05 26 1 0.22 -0.05 0.02 -0.18 -0.14 0.05 0.05 0.17 0.12 27 1 0.12 -0.25 0.28 0.02 0.32 0.13 -0.01 -0.05 -0.00 19 20 21 A' A" A" Frequencies -- 631.0816 677.3172 696.6334 Red. masses -- 6.3392 1.7306 3.4336 Frc consts -- 1.4875 0.4678 0.9818 IR Inten -- 1.1096 44.6130 53.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.01 0.00 0.01 0.01 0.11 0.13 0.15 2 6 0.00 0.06 0.01 -0.00 -0.01 0.01 -0.11 -0.13 0.15 3 1 0.02 0.05 0.01 0.01 -0.03 0.00 -0.09 -0.19 0.07 4 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.03 0.08 -0.03 -0.05 0.03 0.04 -0.06 -0.01 -0.05 6 6 -0.08 0.08 -0.19 0.02 -0.01 -0.01 0.07 -0.07 -0.03 7 6 -0.15 -0.19 -0.07 -0.06 0.04 0.05 -0.00 -0.02 0.05 8 6 -0.04 -0.08 0.03 0.04 -0.02 -0.03 0.10 -0.01 0.02 9 6 0.11 -0.12 0.20 -0.07 0.05 0.05 -0.05 0.08 -0.08 10 6 0.13 0.15 0.07 0.04 -0.04 -0.04 0.02 0.04 -0.11 11 1 0.02 0.21 -0.00 0.24 -0.16 -0.18 -0.04 0.09 0.01 12 1 0.02 -0.16 0.19 0.04 -0.02 -0.04 -0.31 0.12 0.01 13 1 -0.03 0.21 -0.07 0.28 -0.17 -0.21 -0.06 0.01 0.16 14 1 -0.12 -0.20 0.05 0.09 -0.04 -0.06 -0.27 0.13 0.17 15 1 -0.05 0.18 -0.10 0.32 -0.15 -0.24 -0.13 0.11 0.21 16 6 0.03 0.08 0.03 0.05 -0.03 0.04 0.06 0.01 -0.05 17 6 -0.08 0.08 0.19 -0.02 0.01 -0.01 -0.07 0.07 -0.03 18 6 -0.15 -0.19 0.07 0.06 -0.04 0.05 0.00 0.02 0.05 19 6 -0.04 -0.08 -0.03 -0.04 0.02 -0.03 -0.10 0.01 0.02 20 6 0.11 -0.12 -0.20 0.07 -0.05 0.05 0.05 -0.08 -0.08 21 6 0.13 0.15 -0.07 -0.04 0.04 -0.04 -0.02 -0.04 -0.11 22 1 0.02 0.21 0.00 -0.24 0.16 -0.18 0.04 -0.09 0.01 23 1 0.02 -0.16 -0.19 -0.04 0.02 -0.04 0.31 -0.12 0.01 24 1 -0.03 0.21 0.07 -0.28 0.17 -0.21 0.06 -0.01 0.16 25 1 -0.12 -0.20 -0.05 -0.09 0.04 -0.06 0.27 -0.13 0.17 26 1 -0.05 0.18 0.10 -0.32 0.15 -0.24 0.13 -0.11 0.21 27 1 0.02 0.05 -0.01 -0.01 0.03 0.00 0.09 0.19 0.07 22 23 24 A' A' A' Frequencies -- 698.6035 758.1814 775.9925 Red. masses -- 1.9693 5.2946 1.6619 Frc consts -- 0.5663 1.7932 0.5896 IR Inten -- 57.7200 6.5125 29.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.13 -0.14 -0.08 -0.03 -0.01 -0.00 2 6 -0.01 -0.00 0.01 -0.13 -0.14 0.08 -0.03 -0.01 0.00 3 1 -0.04 0.03 0.03 -0.18 -0.06 0.18 -0.09 0.07 0.06 4 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.08 -0.05 -0.04 0.02 0.05 0.09 0.09 -0.04 -0.05 6 6 -0.05 0.04 0.05 0.11 0.15 -0.06 -0.04 0.05 0.03 7 6 0.09 -0.02 -0.05 0.07 0.18 0.00 0.01 0.02 -0.00 8 6 -0.04 0.02 0.02 -0.08 -0.06 -0.13 -0.07 0.03 0.03 9 6 0.07 -0.05 -0.05 -0.01 -0.11 0.12 -0.00 -0.02 0.02 10 6 -0.05 0.02 0.04 0.05 -0.10 0.06 -0.04 0.02 0.04 11 1 -0.28 0.16 0.21 -0.05 -0.05 0.01 0.08 -0.05 -0.07 12 1 -0.08 0.06 0.07 0.04 0.06 0.26 0.30 -0.18 -0.19 13 1 -0.29 0.15 0.22 -0.14 -0.05 -0.07 0.22 -0.14 -0.19 14 1 -0.05 0.05 0.07 0.11 0.17 0.27 0.31 -0.15 -0.20 15 1 -0.26 0.12 0.19 0.02 0.12 -0.05 0.11 -0.03 -0.09 16 6 0.08 -0.05 0.04 0.02 0.05 -0.09 0.09 -0.04 0.05 17 6 -0.05 0.04 -0.05 0.11 0.15 0.06 -0.04 0.05 -0.03 18 6 0.09 -0.02 0.05 0.07 0.18 -0.00 0.01 0.02 0.00 19 6 -0.04 0.02 -0.02 -0.08 -0.06 0.13 -0.07 0.03 -0.03 20 6 0.07 -0.05 0.05 -0.01 -0.11 -0.12 -0.00 -0.02 -0.02 21 6 -0.05 0.02 -0.04 0.05 -0.10 -0.06 -0.04 0.02 -0.04 22 1 -0.28 0.16 -0.21 -0.05 -0.05 -0.01 0.08 -0.05 0.07 23 1 -0.08 0.06 -0.07 0.04 0.06 -0.26 0.30 -0.18 0.19 24 1 -0.29 0.15 -0.22 -0.14 -0.05 0.07 0.22 -0.14 0.19 25 1 -0.05 0.05 -0.07 0.11 0.17 -0.27 0.31 -0.15 0.20 26 1 -0.26 0.12 -0.19 0.02 0.12 0.05 0.11 -0.03 0.09 27 1 -0.04 0.03 -0.03 -0.18 -0.06 -0.18 -0.09 0.07 -0.06 25 26 27 A" A" A" Frequencies -- 785.5869 822.4486 853.1501 Red. masses -- 2.5427 1.3196 3.4172 Frc consts -- 0.9246 0.5259 1.4655 IR Inten -- 5.9784 14.0885 59.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.09 0.03 0.02 0.00 0.19 0.11 -0.01 2 6 -0.02 -0.02 0.09 -0.03 -0.02 0.00 -0.19 -0.11 -0.01 3 1 -0.10 0.06 0.14 0.02 -0.08 -0.04 -0.05 -0.34 -0.24 4 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.11 -0.07 -0.10 0.01 -0.00 -0.00 0.04 -0.05 -0.06 6 6 -0.09 0.00 0.06 -0.05 0.04 0.04 0.05 0.10 -0.03 7 6 -0.01 -0.05 0.00 -0.00 0.02 0.01 0.08 0.12 0.01 8 6 -0.03 0.04 0.07 0.01 -0.01 -0.02 -0.07 -0.01 -0.02 9 6 -0.01 0.04 -0.06 0.03 -0.02 -0.02 0.01 -0.06 0.09 10 6 -0.04 0.07 -0.01 0.04 -0.03 -0.03 0.00 -0.01 0.05 11 1 0.02 0.03 -0.03 -0.26 0.16 0.19 -0.01 -0.01 0.01 12 1 0.15 -0.15 -0.26 -0.26 0.17 0.22 0.25 -0.12 -0.01 13 1 0.22 -0.13 -0.11 -0.11 0.05 0.07 0.09 -0.14 -0.13 14 1 0.24 -0.19 -0.27 0.11 -0.04 -0.06 0.22 0.05 0.11 15 1 0.15 -0.09 -0.09 0.31 -0.13 -0.23 -0.04 0.17 0.05 16 6 -0.11 0.07 -0.10 -0.01 0.00 -0.00 -0.04 0.05 -0.06 17 6 0.09 -0.00 0.06 0.05 -0.04 0.04 -0.05 -0.10 -0.03 18 6 0.01 0.05 0.00 0.00 -0.02 0.01 -0.08 -0.12 0.01 19 6 0.03 -0.04 0.07 -0.01 0.01 -0.02 0.07 0.01 -0.02 20 6 0.01 -0.04 -0.06 -0.03 0.02 -0.02 -0.01 0.06 0.09 21 6 0.04 -0.07 -0.01 -0.04 0.03 -0.03 -0.00 0.01 0.05 22 1 -0.02 -0.03 -0.03 0.26 -0.16 0.19 0.01 0.01 0.01 23 1 -0.15 0.15 -0.26 0.26 -0.17 0.22 -0.25 0.12 -0.01 24 1 -0.22 0.13 -0.11 0.11 -0.05 0.07 -0.09 0.14 -0.13 25 1 -0.24 0.19 -0.27 -0.11 0.04 -0.06 -0.22 -0.05 0.11 26 1 -0.15 0.09 -0.09 -0.31 0.13 -0.23 0.04 -0.17 0.05 27 1 0.10 -0.06 0.14 -0.02 0.08 -0.04 0.05 0.34 -0.24 28 29 30 A' A" A' Frequencies -- 855.9302 933.3082 956.5786 Red. masses -- 1.2432 1.3587 1.2989 Frc consts -- 0.5366 0.6973 0.7003 IR Inten -- 2.7025 1.5949 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 0.00 2 6 -0.00 0.00 -0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.00 3 1 0.04 -0.03 -0.01 -0.06 0.02 0.00 -0.13 0.13 0.05 4 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.02 -0.01 -0.01 6 6 -0.04 0.01 0.03 -0.04 0.04 0.03 -0.04 0.02 0.04 7 6 -0.04 0.02 0.02 0.04 -0.02 -0.03 -0.00 -0.01 -0.00 8 6 -0.00 0.00 -0.01 0.04 -0.03 -0.03 0.04 -0.03 -0.05 9 6 0.03 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 10 6 0.05 -0.02 -0.03 -0.04 0.03 0.04 -0.04 0.04 0.04 11 1 -0.26 0.17 0.19 0.27 -0.17 -0.19 0.29 -0.17 -0.22 12 1 -0.23 0.15 0.18 0.06 -0.03 -0.03 -0.09 0.06 0.07 13 1 0.00 0.00 -0.02 -0.23 0.13 0.17 -0.27 0.16 0.17 14 1 0.23 -0.13 -0.19 -0.25 0.14 0.22 -0.05 0.02 0.04 15 1 0.29 -0.13 -0.20 0.26 -0.08 -0.18 0.30 -0.12 -0.19 16 6 0.00 0.00 -0.00 -0.02 0.02 -0.02 0.02 -0.01 0.01 17 6 -0.04 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.02 -0.04 18 6 -0.04 0.02 -0.02 -0.04 0.02 -0.03 -0.00 -0.01 0.00 19 6 -0.00 0.00 0.01 -0.04 0.03 -0.03 0.04 -0.03 0.05 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.05 -0.02 0.03 0.04 -0.03 0.04 -0.04 0.04 -0.04 22 1 -0.26 0.17 -0.19 -0.27 0.17 -0.19 0.29 -0.17 0.22 23 1 -0.23 0.15 -0.18 -0.06 0.03 -0.03 -0.09 0.06 -0.07 24 1 0.00 0.00 0.02 0.23 -0.13 0.17 -0.27 0.16 -0.17 25 1 0.23 -0.13 0.19 0.25 -0.14 0.22 -0.05 0.02 -0.04 26 1 0.29 -0.13 0.20 -0.26 0.08 -0.18 0.30 -0.12 0.19 27 1 0.04 -0.03 0.01 0.06 -0.02 0.00 -0.13 0.13 -0.05 31 32 33 A" A' A' Frequencies -- 981.2939 986.7785 1000.9979 Red. masses -- 1.3642 1.3575 1.3128 Frc consts -- 0.7740 0.7788 0.7750 IR Inten -- 3.8023 0.9257 2.9575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.03 0.02 0.01 -0.05 0.04 0.01 2 6 -0.00 -0.02 -0.00 -0.03 0.02 -0.01 -0.05 0.04 -0.01 3 1 -0.14 0.09 0.02 0.25 -0.23 -0.09 0.41 -0.39 -0.15 4 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 6 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.02 -0.02 -0.00 7 6 -0.04 0.04 0.04 0.04 -0.01 -0.04 -0.01 0.04 0.02 8 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 9 6 0.05 -0.03 -0.03 -0.04 0.02 0.05 0.02 -0.03 0.00 10 6 -0.05 0.03 0.04 0.04 0.00 -0.02 -0.03 0.03 0.03 11 1 0.27 -0.18 -0.20 -0.12 0.10 0.10 0.18 -0.10 -0.10 12 1 -0.26 0.15 0.20 0.24 -0.14 -0.15 -0.10 0.05 0.10 13 1 -0.10 0.05 0.09 -0.07 0.03 0.00 -0.06 0.02 0.04 14 1 0.29 -0.15 -0.19 -0.25 0.15 0.18 0.16 -0.05 -0.11 15 1 -0.09 0.06 0.06 0.26 -0.12 -0.14 -0.11 0.03 0.08 16 6 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.02 0.04 17 6 -0.02 -0.00 -0.02 -0.03 0.00 -0.05 0.02 -0.02 0.00 18 6 0.04 -0.04 0.04 0.04 -0.01 0.04 -0.01 0.04 -0.02 19 6 -0.02 0.01 -0.01 -0.01 -0.01 0.03 0.00 -0.01 0.02 20 6 -0.05 0.03 -0.03 -0.04 0.02 -0.05 0.02 -0.03 -0.00 21 6 0.05 -0.03 0.04 0.04 0.00 0.02 -0.03 0.03 -0.03 22 1 -0.27 0.18 -0.20 -0.12 0.10 -0.10 0.18 -0.10 0.10 23 1 0.26 -0.15 0.20 0.24 -0.14 0.15 -0.10 0.05 -0.10 24 1 0.10 -0.05 0.09 -0.07 0.03 -0.00 -0.06 0.02 -0.04 25 1 -0.29 0.15 -0.19 -0.25 0.15 -0.18 0.16 -0.05 0.11 26 1 0.09 -0.06 0.06 0.26 -0.12 0.14 -0.11 0.03 -0.08 27 1 0.14 -0.09 0.02 0.25 -0.23 0.09 0.41 -0.39 0.15 34 35 36 A" A' A" Frequencies -- 1004.6470 1018.2326 1018.8868 Red. masses -- 2.2567 3.5813 1.8543 Frc consts -- 1.3420 2.1877 1.1342 IR Inten -- 59.6513 7.1547 8.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 0.02 -0.01 -0.01 0.03 -0.06 0.02 2 6 -0.03 0.06 0.02 0.02 -0.01 0.01 -0.03 0.06 0.02 3 1 0.46 -0.35 -0.05 -0.12 0.12 0.08 0.39 -0.31 -0.07 4 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.03 0.00 0.00 -0.01 0.01 0.02 0.04 0.00 0.01 6 6 0.02 -0.10 0.09 0.03 -0.14 0.13 -0.01 0.05 -0.07 7 6 -0.01 0.01 0.01 0.03 0.03 -0.02 -0.05 -0.03 0.03 8 6 -0.06 -0.03 -0.10 -0.15 -0.02 -0.08 0.09 -0.00 0.02 9 6 -0.00 -0.01 0.00 0.02 -0.05 -0.01 -0.03 0.04 -0.01 10 6 0.04 0.12 0.00 0.09 0.19 -0.02 -0.05 -0.09 0.02 11 1 0.14 0.07 -0.09 0.14 0.16 -0.12 -0.04 -0.10 0.06 12 1 -0.02 -0.02 -0.01 -0.23 0.04 0.12 0.16 -0.03 -0.12 13 1 -0.18 0.03 -0.02 0.10 -0.20 -0.27 -0.16 0.16 0.21 14 1 0.06 -0.03 -0.08 -0.09 0.09 0.04 0.14 -0.13 -0.09 15 1 -0.06 -0.15 0.08 -0.14 -0.20 0.13 -0.02 0.11 -0.02 16 6 -0.03 -0.00 0.00 -0.01 0.01 -0.02 -0.04 -0.00 0.01 17 6 -0.02 0.10 0.09 0.03 -0.14 -0.13 0.01 -0.05 -0.07 18 6 0.01 -0.01 0.01 0.03 0.03 0.02 0.05 0.03 0.03 19 6 0.06 0.03 -0.10 -0.15 -0.02 0.08 -0.09 0.00 0.02 20 6 0.00 0.01 0.00 0.02 -0.05 0.01 0.03 -0.04 -0.01 21 6 -0.04 -0.12 0.00 0.09 0.19 0.02 0.05 0.09 0.02 22 1 -0.14 -0.07 -0.09 0.14 0.16 0.12 0.04 0.10 0.06 23 1 0.02 0.02 -0.01 -0.23 0.04 -0.12 -0.16 0.03 -0.12 24 1 0.18 -0.03 -0.02 0.10 -0.20 0.27 0.16 -0.16 0.21 25 1 -0.06 0.03 -0.08 -0.09 0.09 -0.04 -0.14 0.13 -0.09 26 1 0.06 0.15 0.08 -0.14 -0.20 -0.13 0.02 -0.11 -0.02 27 1 -0.46 0.35 -0.05 -0.12 0.12 -0.08 -0.39 0.31 -0.07 37 38 39 A" A' A" Frequencies -- 1024.1354 1025.2423 1051.2794 Red. masses -- 1.3771 1.4026 2.0785 Frc consts -- 0.8510 0.8686 1.3534 IR Inten -- 6.0519 0.7934 4.5392 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.01 0.01 -0.00 -0.02 0.01 2 6 -0.02 0.03 0.01 -0.01 0.01 -0.01 0.00 0.02 0.01 3 1 0.24 -0.19 -0.04 0.06 -0.06 -0.03 0.13 -0.08 0.01 4 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 6 6 -0.00 0.02 -0.01 -0.02 0.04 -0.01 -0.04 -0.03 -0.03 7 6 0.02 -0.04 -0.02 0.04 -0.03 -0.03 0.04 0.11 -0.05 8 6 -0.04 0.04 0.05 -0.03 0.04 0.06 0.08 0.02 0.09 9 6 0.04 -0.01 -0.05 0.04 -0.02 -0.03 -0.01 -0.10 0.05 10 6 -0.04 -0.02 0.03 -0.04 -0.03 0.02 -0.02 0.02 -0.04 11 1 0.13 -0.12 -0.06 0.10 -0.12 -0.06 -0.07 0.03 -0.19 12 1 -0.23 0.19 0.18 -0.21 0.18 0.20 -0.23 -0.26 -0.03 13 1 0.30 -0.16 -0.21 0.33 -0.16 -0.22 0.09 -0.03 0.11 14 1 -0.18 0.07 0.15 -0.24 0.12 0.20 -0.11 0.19 -0.21 15 1 0.06 0.03 -0.03 0.17 0.01 -0.10 -0.22 -0.25 -0.19 16 6 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 17 6 0.00 -0.02 -0.01 -0.02 0.04 0.01 0.04 0.03 -0.03 18 6 -0.02 0.04 -0.02 0.04 -0.03 0.03 -0.04 -0.11 -0.05 19 6 0.04 -0.04 0.05 -0.03 0.04 -0.06 -0.08 -0.02 0.09 20 6 -0.04 0.01 -0.05 0.04 -0.02 0.03 0.01 0.10 0.05 21 6 0.04 0.02 0.03 -0.04 -0.03 -0.02 0.02 -0.02 -0.04 22 1 -0.13 0.12 -0.06 0.10 -0.12 0.06 0.07 -0.03 -0.19 23 1 0.23 -0.19 0.18 -0.21 0.18 -0.20 0.23 0.26 -0.03 24 1 -0.30 0.16 -0.21 0.33 -0.16 0.22 -0.09 0.03 0.11 25 1 0.18 -0.07 0.15 -0.24 0.12 -0.20 0.11 -0.19 -0.21 26 1 -0.06 -0.03 -0.03 0.17 0.01 0.10 0.22 0.25 -0.19 27 1 -0.24 0.19 -0.04 0.06 -0.06 0.03 -0.13 0.08 0.01 40 41 42 A' A' A" Frequencies -- 1051.5083 1107.9234 1117.8629 Red. masses -- 2.7344 2.4757 1.6255 Frc consts -- 1.7813 1.7905 1.1968 IR Inten -- 0.1171 17.9539 11.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.03 0.00 0.14 0.00 0.01 0.02 2 6 0.03 0.00 -0.06 0.03 0.00 -0.14 -0.00 -0.01 0.02 3 1 -0.11 0.11 -0.06 -0.14 0.15 -0.14 0.03 -0.01 0.05 4 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.05 -0.01 -0.04 -0.11 -0.00 -0.12 -0.01 0.03 -0.05 6 6 -0.04 -0.03 -0.01 0.04 -0.01 0.05 0.04 -0.02 0.06 7 6 0.05 0.14 -0.06 0.01 -0.01 0.03 -0.02 -0.01 -0.02 8 6 0.08 0.02 0.08 -0.03 0.03 -0.06 0.02 0.06 -0.02 9 6 -0.00 -0.13 0.10 0.04 -0.02 0.07 0.01 -0.05 0.06 10 6 -0.03 0.01 -0.05 -0.02 -0.04 -0.01 -0.06 -0.04 -0.03 11 1 -0.13 0.05 -0.21 -0.07 -0.02 0.02 -0.15 -0.00 -0.23 12 1 -0.18 -0.29 0.01 0.27 0.17 0.19 0.08 0.01 0.11 13 1 0.09 0.04 0.09 -0.00 0.22 -0.16 0.08 0.34 -0.17 14 1 -0.12 0.24 -0.25 0.08 -0.05 0.06 -0.14 0.03 -0.23 15 1 -0.10 -0.18 -0.14 0.17 0.24 0.24 0.25 0.20 0.22 16 6 -0.05 -0.01 0.04 -0.11 -0.00 0.12 0.01 -0.03 -0.05 17 6 -0.04 -0.03 0.01 0.04 -0.01 -0.05 -0.04 0.02 0.06 18 6 0.05 0.14 0.06 0.01 -0.01 -0.03 0.02 0.01 -0.02 19 6 0.08 0.02 -0.08 -0.03 0.03 0.06 -0.02 -0.06 -0.02 20 6 -0.00 -0.13 -0.10 0.04 -0.02 -0.07 -0.01 0.05 0.06 21 6 -0.03 0.01 0.05 -0.02 -0.04 0.01 0.06 0.04 -0.03 22 1 -0.13 0.05 0.21 -0.07 -0.02 -0.02 0.15 0.00 -0.23 23 1 -0.18 -0.29 -0.01 0.27 0.17 -0.19 -0.08 -0.01 0.11 24 1 0.09 0.04 -0.09 -0.00 0.22 0.16 -0.08 -0.34 -0.17 25 1 -0.12 0.24 0.25 0.08 -0.05 -0.06 0.14 -0.03 -0.23 26 1 -0.10 -0.18 0.14 0.17 0.24 -0.24 -0.25 -0.20 0.22 27 1 -0.11 0.11 0.06 -0.14 0.15 0.14 -0.03 0.01 0.05 43 44 45 A' A" A' Frequencies -- 1142.9257 1193.9585 1198.6271 Red. masses -- 1.8124 1.1195 1.0891 Frc consts -- 1.3949 0.9402 0.9219 IR Inten -- 6.8563 33.8027 0.7658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.08 0.01 0.01 -0.01 0.00 0.00 0.01 2 6 -0.02 -0.02 0.08 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 1 0.08 -0.07 0.15 -0.04 -0.01 -0.05 -0.01 0.01 -0.02 4 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.06 0.05 0.03 0.02 0.00 0.03 -0.01 -0.01 0.00 6 6 0.04 -0.02 0.07 0.00 -0.00 0.00 -0.01 0.00 -0.01 7 6 -0.04 -0.05 -0.01 0.01 -0.02 0.03 0.02 -0.00 0.02 8 6 0.02 0.06 -0.02 0.01 0.04 -0.02 0.01 0.03 -0.02 9 6 -0.00 -0.03 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 10 6 -0.05 -0.03 -0.04 -0.01 0.00 -0.01 0.01 -0.00 0.01 11 1 -0.18 0.03 -0.32 -0.02 0.01 -0.04 0.06 -0.03 0.12 12 1 0.01 -0.01 0.04 -0.16 -0.15 -0.09 -0.25 -0.23 -0.14 13 1 0.09 0.39 -0.19 0.09 0.42 -0.22 0.08 0.38 -0.20 14 1 -0.14 -0.01 -0.21 0.18 -0.10 0.33 0.18 -0.08 0.31 15 1 0.08 0.07 0.15 -0.14 -0.14 -0.09 -0.07 -0.08 -0.07 16 6 0.06 0.05 -0.03 -0.02 -0.00 0.03 -0.01 -0.01 -0.00 17 6 0.04 -0.02 -0.07 -0.00 0.00 0.00 -0.01 0.00 0.01 18 6 -0.04 -0.05 0.01 -0.01 0.02 0.03 0.02 -0.00 -0.02 19 6 0.02 0.06 0.02 -0.01 -0.04 -0.02 0.01 0.03 0.02 20 6 -0.00 -0.03 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.01 21 6 -0.05 -0.03 0.04 0.01 -0.00 -0.01 0.01 -0.00 -0.01 22 1 -0.18 0.03 0.32 0.02 -0.01 -0.04 0.06 -0.03 -0.12 23 1 0.01 -0.01 -0.04 0.16 0.15 -0.09 -0.25 -0.23 0.14 24 1 0.09 0.39 0.19 -0.09 -0.42 -0.22 0.08 0.38 0.20 25 1 -0.14 -0.01 0.21 -0.18 0.10 0.33 0.18 -0.08 -0.31 26 1 0.08 0.07 -0.15 0.14 0.14 -0.09 -0.07 -0.08 0.07 27 1 0.08 -0.07 -0.15 0.04 0.01 -0.05 -0.01 0.01 0.02 46 47 48 A" A' A" Frequencies -- 1211.6005 1226.4499 1230.7336 Red. masses -- 1.2147 1.1431 2.1486 Frc consts -- 1.0506 1.0130 1.9175 IR Inten -- 79.3139 14.3436 147.3897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.03 0.03 -0.04 2 6 0.01 0.02 0.01 0.00 0.00 0.01 -0.03 -0.03 -0.04 3 1 0.05 0.03 0.09 0.00 0.02 0.04 -0.18 -0.06 -0.33 4 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.04 -0.02 -0.04 -0.01 -0.00 -0.01 0.11 -0.01 0.16 6 6 0.00 0.01 -0.00 0.03 0.02 0.02 0.04 0.04 0.02 7 6 0.00 0.02 -0.01 -0.02 0.01 -0.02 -0.05 -0.03 -0.04 8 6 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 9 6 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 -0.04 10 6 0.03 -0.01 0.04 0.03 -0.01 0.04 0.02 0.02 0.01 11 1 0.21 -0.09 0.39 0.17 -0.08 0.31 -0.05 0.06 -0.14 12 1 -0.29 -0.27 -0.17 -0.22 -0.21 -0.13 -0.24 -0.18 -0.16 13 1 0.01 0.08 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 0.00 14 1 -0.03 0.04 -0.08 -0.16 0.08 -0.29 -0.19 0.04 -0.29 15 1 0.17 0.18 0.11 0.21 0.24 0.17 0.12 0.14 0.10 16 6 0.04 0.02 -0.04 -0.01 -0.00 0.01 -0.11 0.01 0.16 17 6 -0.00 -0.01 -0.00 0.03 0.02 -0.02 -0.04 -0.04 0.02 18 6 -0.00 -0.02 -0.01 -0.02 0.01 0.02 0.05 0.03 -0.04 19 6 0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 20 6 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.02 -0.02 -0.04 21 6 -0.03 0.01 0.04 0.03 -0.01 -0.04 -0.02 -0.02 0.01 22 1 -0.21 0.09 0.39 0.17 -0.08 -0.31 0.05 -0.06 -0.14 23 1 0.29 0.27 -0.17 -0.22 -0.21 0.13 0.24 0.18 -0.16 24 1 -0.01 -0.08 -0.05 -0.01 -0.01 0.00 0.00 -0.00 0.00 25 1 0.03 -0.04 -0.08 -0.16 0.08 0.29 0.19 -0.04 -0.29 26 1 -0.17 -0.18 0.11 0.21 0.24 -0.17 -0.12 -0.14 0.10 27 1 -0.05 -0.03 0.09 0.00 0.02 -0.04 0.18 0.06 -0.33 49 50 51 A' A" A" Frequencies -- 1298.2240 1353.7324 1373.7304 Red. masses -- 1.7443 1.8112 3.4463 Frc consts -- 1.7321 1.9556 3.8319 IR Inten -- 42.8553 45.5032 23.9746 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 0.04 0.05 -0.02 0.01 0.02 -0.00 2 6 0.02 0.01 0.05 -0.04 -0.05 -0.02 -0.01 -0.02 -0.00 3 1 0.19 0.09 0.50 -0.07 -0.00 0.04 -0.04 -0.01 -0.05 4 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.02 0.10 -0.10 0.06 0.13 -0.03 0.03 0.09 -0.02 6 6 -0.04 -0.05 -0.01 0.02 0.01 0.02 -0.11 -0.10 -0.08 7 6 0.03 -0.00 0.04 0.02 -0.04 0.05 0.06 -0.02 0.09 8 6 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.03 0.14 -0.07 9 6 -0.03 -0.04 0.00 -0.04 -0.03 -0.03 -0.08 -0.06 -0.05 10 6 0.00 -0.04 0.03 0.00 -0.02 0.03 0.08 -0.02 0.13 11 1 0.11 -0.09 0.25 0.15 -0.10 0.28 -0.20 0.12 -0.36 12 1 0.13 0.09 0.08 0.11 0.10 0.06 -0.06 -0.06 -0.05 13 1 0.00 -0.02 0.01 0.02 0.11 -0.06 -0.05 -0.27 0.15 14 1 -0.01 0.02 -0.01 -0.21 0.06 -0.31 0.05 -0.02 0.10 15 1 -0.14 -0.18 -0.10 -0.25 -0.27 -0.15 0.17 0.19 0.12 16 6 -0.02 0.10 0.10 -0.06 -0.13 -0.03 -0.03 -0.09 -0.02 17 6 -0.04 -0.05 0.01 -0.02 -0.01 0.02 0.11 0.10 -0.08 18 6 0.03 -0.00 -0.04 -0.02 0.04 0.05 -0.06 0.02 0.09 19 6 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.03 -0.14 -0.07 20 6 -0.03 -0.04 -0.00 0.04 0.03 -0.03 0.08 0.06 -0.05 21 6 0.00 -0.04 -0.03 -0.00 0.02 0.03 -0.08 0.02 0.13 22 1 0.11 -0.09 -0.25 -0.15 0.10 0.28 0.20 -0.12 -0.36 23 1 0.13 0.09 -0.08 -0.11 -0.10 0.06 0.06 0.06 -0.05 24 1 0.00 -0.02 -0.01 -0.02 -0.11 -0.06 0.05 0.27 0.15 25 1 -0.01 0.02 0.01 0.21 -0.06 -0.31 -0.05 0.02 0.10 26 1 -0.14 -0.18 0.10 0.25 0.27 -0.15 -0.17 -0.19 0.12 27 1 0.19 0.09 -0.50 0.07 0.00 0.04 0.04 0.01 -0.05 52 53 54 A' A' A' Frequencies -- 1377.7210 1388.6528 1455.9687 Red. masses -- 2.0768 2.6824 1.9855 Frc consts -- 2.3225 3.0476 2.4799 IR Inten -- 25.7059 173.1865 110.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.05 -0.04 0.16 -0.04 -0.01 0.15 2 6 0.01 0.00 0.02 -0.05 -0.04 -0.16 -0.04 -0.01 -0.15 3 1 -0.02 -0.01 -0.04 -0.15 -0.07 -0.36 0.21 0.06 0.42 4 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.02 -0.01 0.09 0.12 0.03 0.03 0.03 0.03 6 6 -0.08 -0.07 -0.06 0.00 0.01 -0.00 0.03 -0.00 0.04 7 6 0.03 -0.01 0.05 0.02 -0.05 0.07 -0.05 -0.01 -0.06 8 6 0.02 0.10 -0.05 -0.00 0.03 -0.02 -0.00 0.02 -0.02 9 6 -0.04 -0.04 -0.02 -0.05 -0.03 -0.05 0.06 0.05 0.04 10 6 0.06 -0.01 0.09 0.04 -0.02 0.07 -0.02 -0.04 0.01 11 1 -0.20 0.11 -0.36 0.03 -0.01 0.05 -0.10 -0.01 -0.11 12 1 -0.09 -0.08 -0.06 0.03 0.05 -0.00 -0.22 -0.21 -0.12 13 1 -0.05 -0.24 0.13 -0.00 0.05 -0.03 -0.06 -0.24 0.11 14 1 0.08 -0.03 0.14 -0.21 0.05 -0.29 0.07 -0.08 0.14 15 1 0.23 0.26 0.16 -0.23 -0.22 -0.14 -0.03 -0.04 0.03 16 6 -0.00 0.02 0.01 0.09 0.12 -0.03 0.03 0.03 -0.03 17 6 -0.08 -0.07 0.06 0.00 0.01 0.00 0.03 -0.00 -0.04 18 6 0.03 -0.01 -0.05 0.02 -0.05 -0.07 -0.05 -0.01 0.06 19 6 0.02 0.10 0.05 -0.00 0.03 0.02 -0.00 0.02 0.02 20 6 -0.04 -0.04 0.02 -0.05 -0.03 0.05 0.06 0.05 -0.04 21 6 0.06 -0.01 -0.09 0.04 -0.02 -0.07 -0.02 -0.04 -0.01 22 1 -0.20 0.11 0.36 0.03 -0.01 -0.05 -0.10 -0.01 0.11 23 1 -0.09 -0.08 0.06 0.03 0.05 0.00 -0.22 -0.21 0.12 24 1 -0.05 -0.24 -0.13 -0.00 0.05 0.03 -0.06 -0.24 -0.11 25 1 0.08 -0.03 -0.14 -0.21 0.05 0.29 0.07 -0.08 -0.14 26 1 0.23 0.26 -0.16 -0.23 -0.22 0.14 -0.03 -0.04 -0.03 27 1 -0.02 -0.01 0.04 -0.15 -0.07 0.36 0.21 0.06 -0.42 55 56 57 A" A" A' Frequencies -- 1477.4802 1505.8588 1512.9057 Red. masses -- 1.7243 1.6598 2.0030 Frc consts -- 2.2177 2.2176 2.7012 IR Inten -- 46.8779 139.4135 78.9994 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.06 0.04 0.03 -0.07 -0.02 0.01 0.10 2 6 -0.06 -0.05 -0.06 -0.04 -0.03 -0.07 -0.02 0.01 -0.10 3 1 0.14 0.04 0.47 0.20 0.07 0.53 0.21 0.07 0.41 4 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.03 0.05 -0.00 0.01 -0.06 0.07 -0.01 -0.08 0.08 6 6 0.03 0.00 0.04 -0.02 0.01 -0.04 -0.03 0.00 -0.05 7 6 -0.05 -0.02 -0.05 0.03 0.02 0.03 0.04 0.03 0.03 8 6 -0.00 0.03 -0.03 -0.00 -0.04 0.03 -0.00 -0.06 0.04 9 6 0.06 0.04 0.04 -0.05 -0.02 -0.05 -0.06 -0.02 -0.06 10 6 -0.02 -0.04 0.01 0.03 0.03 0.01 0.04 0.04 0.01 11 1 -0.07 -0.03 -0.07 -0.02 0.07 -0.08 -0.02 0.08 -0.09 12 1 -0.21 -0.21 -0.11 0.12 0.14 0.05 0.16 0.18 0.06 13 1 -0.06 -0.25 0.12 0.05 0.22 -0.10 0.06 0.28 -0.13 14 1 0.05 -0.08 0.12 -0.04 0.06 -0.10 -0.04 0.08 -0.11 15 1 -0.05 -0.09 -0.01 0.07 0.11 0.02 0.11 0.16 0.05 16 6 -0.03 -0.05 -0.00 -0.01 0.06 0.07 -0.01 -0.08 -0.08 17 6 -0.03 -0.00 0.04 0.02 -0.01 -0.04 -0.03 0.00 0.05 18 6 0.05 0.02 -0.05 -0.03 -0.02 0.03 0.04 0.03 -0.03 19 6 0.00 -0.03 -0.03 0.00 0.04 0.03 -0.00 -0.06 -0.04 20 6 -0.06 -0.04 0.04 0.05 0.02 -0.05 -0.06 -0.02 0.06 21 6 0.02 0.04 0.01 -0.03 -0.03 0.01 0.04 0.04 -0.01 22 1 0.07 0.03 -0.07 0.02 -0.07 -0.08 -0.02 0.08 0.09 23 1 0.21 0.21 -0.11 -0.12 -0.14 0.05 0.16 0.18 -0.06 24 1 0.06 0.25 0.12 -0.05 -0.22 -0.10 0.06 0.28 0.13 25 1 -0.05 0.08 0.12 0.04 -0.06 -0.10 -0.04 0.08 0.11 26 1 0.05 0.09 -0.01 -0.07 -0.11 0.02 0.11 0.16 -0.05 27 1 -0.14 -0.04 0.47 -0.20 -0.07 0.53 0.21 0.07 -0.41 58 59 60 A" A' A" Frequencies -- 1536.4210 1544.8679 1624.7369 Red. masses -- 2.1745 2.1633 4.9206 Frc consts -- 3.0243 3.0420 7.6531 IR Inten -- 8.2177 23.4155 6.2222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 -0.02 -0.02 0.04 -0.01 -0.02 -0.01 2 6 -0.02 -0.03 -0.02 -0.02 -0.02 -0.04 0.01 0.02 -0.01 3 1 -0.04 -0.01 -0.01 -0.05 -0.03 -0.09 0.06 0.02 0.10 4 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.08 0.06 0.06 0.07 0.05 0.06 -0.04 -0.15 0.08 6 6 -0.04 -0.08 0.00 -0.03 -0.07 0.01 0.05 0.11 -0.01 7 6 -0.05 0.04 -0.09 -0.05 0.03 -0.08 0.01 -0.11 0.10 8 6 0.05 0.03 0.03 0.05 0.04 0.03 0.04 0.22 -0.12 9 6 -0.04 -0.07 0.00 -0.05 -0.08 -0.00 -0.03 -0.12 0.06 10 6 -0.04 0.03 -0.08 -0.03 0.04 -0.07 -0.04 0.08 -0.13 11 1 0.21 -0.08 0.34 0.20 -0.07 0.32 0.15 -0.01 0.21 12 1 0.19 0.13 0.14 0.19 0.13 0.14 0.07 -0.04 0.13 13 1 0.04 -0.06 0.09 0.03 -0.07 0.10 -0.08 -0.34 0.17 14 1 0.19 -0.07 0.30 0.18 -0.07 0.28 -0.12 -0.06 -0.11 15 1 0.17 0.13 0.15 0.18 0.15 0.17 -0.12 -0.06 -0.13 16 6 -0.08 -0.06 0.06 0.07 0.05 -0.06 0.04 0.15 0.08 17 6 0.04 0.08 0.00 -0.03 -0.07 -0.01 -0.05 -0.11 -0.01 18 6 0.05 -0.04 -0.09 -0.05 0.03 0.08 -0.01 0.11 0.10 19 6 -0.05 -0.03 0.03 0.05 0.04 -0.03 -0.04 -0.22 -0.12 20 6 0.04 0.07 0.00 -0.05 -0.08 0.00 0.03 0.12 0.06 21 6 0.04 -0.03 -0.08 -0.03 0.04 0.07 0.04 -0.08 -0.13 22 1 -0.21 0.08 0.34 0.20 -0.07 -0.32 -0.15 0.01 0.21 23 1 -0.19 -0.13 0.14 0.19 0.13 -0.14 -0.07 0.04 0.13 24 1 -0.04 0.06 0.09 0.03 -0.07 -0.10 0.08 0.34 0.17 25 1 -0.19 0.07 0.30 0.18 -0.07 -0.28 0.12 0.06 -0.11 26 1 -0.17 -0.13 0.15 0.18 0.15 -0.17 0.12 0.06 -0.13 27 1 0.04 0.01 -0.01 -0.05 -0.03 0.09 -0.06 -0.02 0.10 61 62 63 A' A" A' Frequencies -- 1627.9811 1646.0210 1648.6019 Red. masses -- 4.7175 5.4328 5.3268 Frc consts -- 7.3664 8.6725 8.5299 IR Inten -- 6.5518 130.2933 133.7414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.00 0.02 -0.00 0.00 0.01 -0.00 2 6 0.01 0.01 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.00 3 1 0.09 0.03 0.17 -0.00 -0.01 -0.00 0.01 0.03 0.05 4 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.04 -0.15 0.08 0.08 0.05 0.07 -0.09 -0.06 -0.07 6 6 0.04 0.11 -0.02 -0.15 -0.10 -0.12 0.15 0.11 0.12 7 6 0.03 -0.11 0.11 0.13 0.01 0.16 -0.13 -0.02 -0.15 8 6 0.03 0.21 -0.12 -0.08 -0.05 -0.06 0.08 0.06 0.05 9 6 -0.02 -0.10 0.06 0.15 0.11 0.11 -0.15 -0.11 -0.11 10 6 -0.05 0.08 -0.13 -0.12 -0.01 -0.15 0.12 0.02 0.14 11 1 0.14 -0.01 0.20 0.09 -0.12 0.21 -0.08 0.12 -0.20 12 1 0.05 -0.05 0.11 -0.17 -0.20 -0.07 0.17 0.19 0.07 13 1 -0.08 -0.32 0.15 -0.07 0.01 -0.11 0.07 -0.04 0.11 14 1 -0.13 -0.05 -0.13 -0.10 0.14 -0.21 0.08 -0.14 0.19 15 1 -0.13 -0.07 -0.15 0.15 0.20 0.07 -0.18 -0.22 -0.10 16 6 -0.04 -0.15 -0.08 -0.08 -0.05 0.07 -0.09 -0.06 0.07 17 6 0.04 0.11 0.02 0.15 0.10 -0.12 0.15 0.11 -0.12 18 6 0.03 -0.11 -0.11 -0.13 -0.01 0.16 -0.13 -0.02 0.15 19 6 0.03 0.21 0.12 0.08 0.05 -0.06 0.08 0.06 -0.05 20 6 -0.02 -0.10 -0.06 -0.15 -0.11 0.11 -0.15 -0.11 0.11 21 6 -0.05 0.08 0.13 0.12 0.01 -0.15 0.12 0.02 -0.14 22 1 0.14 -0.01 -0.20 -0.09 0.12 0.21 -0.08 0.12 0.20 23 1 0.05 -0.05 -0.11 0.17 0.20 -0.07 0.17 0.19 -0.07 24 1 -0.08 -0.32 -0.15 0.07 -0.01 -0.11 0.07 -0.04 -0.11 25 1 -0.13 -0.05 0.13 0.10 -0.14 -0.21 0.08 -0.14 -0.19 26 1 -0.13 -0.07 0.15 -0.15 -0.20 0.07 -0.18 -0.22 0.10 27 1 0.09 0.03 -0.17 0.00 0.01 -0.00 0.01 0.03 -0.05 64 65 66 A" A' A" Frequencies -- 3189.0779 3206.3492 3207.2317 Red. masses -- 1.0891 1.0885 1.0876 Frc consts -- 6.5260 6.5933 6.5913 IR Inten -- 7.3454 2.8556 0.0407 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.00 2 6 -0.03 -0.05 0.02 0.02 0.02 -0.01 -0.00 -0.00 0.00 3 1 0.40 0.52 -0.25 -0.22 -0.28 0.13 0.03 0.04 -0.02 4 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 8 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.02 0.01 0.02 9 6 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.02 -0.02 10 6 0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 11 1 -0.03 -0.05 0.00 0.23 0.40 -0.02 0.25 0.43 -0.03 12 1 -0.00 0.01 -0.01 0.05 -0.18 0.21 0.06 -0.22 0.26 13 1 0.00 0.00 0.00 -0.15 -0.05 -0.16 -0.21 -0.07 -0.22 14 1 -0.00 -0.00 -0.00 0.05 0.10 -0.00 0.08 0.15 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 19 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 20 6 0.00 0.00 0.00 -0.00 0.02 0.02 0.00 -0.02 -0.02 21 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.02 0.04 0.00 22 1 0.03 0.05 0.00 0.23 0.40 0.02 -0.25 -0.43 -0.03 23 1 0.00 -0.01 -0.01 0.05 -0.18 -0.21 -0.06 0.22 0.26 24 1 -0.00 -0.00 0.00 -0.15 -0.05 0.16 0.21 0.07 -0.22 25 1 0.00 0.00 -0.00 0.05 0.10 0.00 -0.08 -0.15 -0.00 26 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 27 1 -0.40 -0.52 -0.25 -0.22 -0.28 -0.13 -0.03 -0.04 -0.02 67 68 69 A' A" A' Frequencies -- 3209.0018 3212.6816 3212.9730 Red. masses -- 1.0881 1.0897 1.0897 Frc consts -- 6.6018 6.6264 6.6278 IR Inten -- 1.6147 0.9695 4.0446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 2 6 -0.03 -0.04 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 3 1 0.33 0.42 -0.20 0.02 0.02 -0.01 0.09 0.11 -0.05 4 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 0.02 0.00 8 6 0.01 0.01 0.02 -0.03 -0.01 -0.03 -0.03 -0.01 -0.03 9 6 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 11 1 0.09 0.16 -0.01 0.21 0.36 -0.02 0.21 0.36 -0.02 12 1 0.04 -0.14 0.16 -0.01 0.01 -0.02 -0.00 0.01 -0.01 13 1 -0.17 -0.06 -0.18 0.31 0.11 0.32 0.30 0.10 0.32 14 1 0.07 0.13 -0.00 -0.16 -0.29 0.01 -0.15 -0.27 0.01 15 1 0.00 -0.01 0.01 -0.01 0.04 -0.04 -0.01 0.02 -0.02 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 19 6 0.01 0.01 -0.02 0.03 0.01 -0.03 -0.03 -0.01 0.03 20 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.01 -0.00 0.02 0.03 0.00 -0.02 -0.03 -0.00 22 1 0.09 0.16 0.01 -0.21 -0.36 -0.02 0.21 0.36 0.02 23 1 0.04 -0.14 -0.16 0.01 -0.01 -0.02 -0.00 0.01 0.01 24 1 -0.17 -0.06 0.18 -0.31 -0.11 0.32 0.30 0.10 -0.32 25 1 0.07 0.13 0.00 0.16 0.29 0.01 -0.15 -0.27 -0.01 26 1 0.00 -0.01 -0.01 0.01 -0.04 -0.04 -0.01 0.02 0.02 27 1 0.33 0.42 0.20 -0.02 -0.02 -0.01 0.09 0.11 0.05 70 71 72 A" A' A" Frequencies -- 3222.6126 3223.0079 3230.3282 Red. masses -- 1.0927 1.0930 1.0974 Frc consts -- 6.6858 6.6895 6.7467 IR Inten -- 0.1132 29.6908 35.4903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 1 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 4 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 7 6 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 8 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 9 6 0.01 -0.02 0.02 0.01 -0.02 0.03 -0.01 0.03 -0.03 10 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 11 1 0.10 0.17 -0.01 0.10 0.17 -0.01 -0.09 -0.16 0.01 12 1 -0.06 0.23 -0.27 -0.07 0.24 -0.29 0.08 -0.31 0.37 13 1 0.13 0.04 0.14 0.11 0.04 0.12 0.26 0.09 0.27 14 1 0.25 0.46 -0.01 0.25 0.47 -0.01 0.12 0.22 -0.01 15 1 0.02 -0.07 0.07 0.01 -0.03 0.03 0.02 -0.06 0.06 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 18 6 0.02 0.04 0.00 -0.02 -0.04 -0.00 0.01 0.02 0.00 19 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.02 20 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.03 21 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 22 1 -0.10 -0.17 -0.01 0.10 0.17 0.01 0.09 0.16 0.01 23 1 0.06 -0.23 -0.27 -0.07 0.24 0.29 -0.08 0.31 0.37 24 1 -0.13 -0.04 0.14 0.11 0.04 -0.12 -0.26 -0.09 0.27 25 1 -0.25 -0.46 -0.01 0.25 0.47 0.01 -0.12 -0.22 -0.01 26 1 -0.02 0.07 0.07 0.01 -0.03 -0.03 -0.02 0.06 0.06 27 1 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 73 74 75 A' A" A' Frequencies -- 3230.7142 3257.0993 3285.3948 Red. masses -- 1.0976 1.0940 1.0878 Frc consts -- 6.7496 6.8380 6.9177 IR Inten -- 13.6469 1.7759 5.7789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 4 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.01 0.04 -0.04 -0.01 0.04 -0.04 7 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 8 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.01 0.03 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.09 -0.16 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 12 1 0.08 -0.31 0.36 -0.00 0.01 -0.01 -0.00 0.01 -0.01 13 1 0.26 0.09 0.27 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 14 1 0.13 0.25 -0.01 -0.06 -0.12 0.00 -0.03 -0.06 0.00 15 1 0.01 -0.03 0.03 0.15 -0.46 0.49 0.15 -0.47 0.50 16 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.04 -0.04 -0.01 0.04 0.04 18 6 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 19 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.09 -0.16 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 23 1 0.08 -0.31 -0.36 0.00 -0.01 -0.01 -0.00 0.01 0.01 24 1 0.26 0.09 -0.27 0.02 0.01 -0.02 -0.01 -0.00 0.01 25 1 0.13 0.25 0.01 0.06 0.12 0.00 -0.03 -0.06 -0.00 26 1 0.01 -0.03 -0.03 -0.15 0.46 0.49 0.15 -0.47 -0.50 27 1 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 259.01224 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3198.917114 5352.278526 7208.109315 X 0.000000 0.998930 0.046249 Y 0.000000 -0.046249 0.998930 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02708 0.01618 0.01202 Rotational constants (GHZ): 0.56417 0.33719 0.25038 2 imaginary frequencies ignored. Zero-point vibrational energy 569416.1 (Joules/Mol) 136.09371 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.70 111.72 113.63 183.22 210.85 (Kelvin) 294.55 381.86 442.47 559.17 563.33 604.65 666.57 730.04 764.96 776.60 897.83 907.99 974.51 1002.30 1005.13 1090.85 1116.48 1130.28 1183.32 1227.49 1231.49 1342.82 1376.30 1411.86 1419.75 1440.21 1445.46 1465.01 1465.95 1473.50 1475.09 1512.56 1512.89 1594.05 1608.36 1644.42 1717.84 1724.56 1743.22 1764.59 1770.75 1867.85 1947.72 1976.49 1982.23 1997.96 2094.81 2125.76 2166.59 2176.73 2210.57 2222.72 2337.63 2342.30 2368.26 2371.97 4588.37 4613.22 4614.49 4617.04 4622.33 4622.75 4636.62 4637.19 4647.72 4648.28 4686.24 4726.95 Zero-point correction= 0.216879 (Hartree/Particle) Thermal correction to Energy= 0.228481 Thermal correction to Enthalpy= 0.229426 Thermal correction to Gibbs Free Energy= 0.176906 Sum of electronic and zero-point Energies= -3111.985582 Sum of electronic and thermal Energies= -3111.973980 Sum of electronic and thermal Enthalpies= -3111.973036 Sum of electronic and thermal Free Energies= -3112.025555 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 143.374 46.069 110.536 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.555 Rotational 0.889 2.981 33.178 Vibrational 141.597 40.108 34.803 Vibration 1 0.593 1.984 6.046 Vibration 2 0.599 1.964 3.949 Vibration 3 0.600 1.963 3.916 Vibration 4 0.611 1.926 2.986 Vibration 5 0.617 1.906 2.717 Vibration 6 0.640 1.833 2.090 Vibration 7 0.671 1.736 1.626 Vibration 8 0.697 1.659 1.376 Vibration 9 0.757 1.494 1.005 Vibration 10 0.759 1.488 0.994 Vibration 11 0.783 1.426 0.891 Vibration 12 0.821 1.331 0.757 Vibration 13 0.863 1.234 0.640 Vibration 14 0.887 1.180 0.583 Vibration 15 0.895 1.162 0.566 Q Log10(Q) Ln(Q) Total Bot 0.425452D-81 -81.371150 -187.363996 Total V=0 0.243353D+19 18.386236 42.335873 Vib (Bot) 0.652963D-96 -96.185111 -221.474403 Vib (Bot) 1 0.769806D+01 0.886381 2.040969 Vib (Bot) 2 0.265318D+01 0.423767 0.975760 Vib (Bot) 3 0.260812D+01 0.416327 0.958629 Vib (Bot) 4 0.160196D+01 0.204651 0.471227 Vib (Bot) 5 0.138501D+01 0.141454 0.325709 Vib (Bot) 6 0.972190D+00 -0.012249 -0.028204 Vib (Bot) 7 0.729867D+00 -0.136756 -0.314893 Vib (Bot) 8 0.615746D+00 -0.210598 -0.484920 Vib (Bot) 9 0.462388D+00 -0.334994 -0.771351 Vib (Bot) 10 0.458026D+00 -0.339110 -0.780830 Vib (Bot) 11 0.417739D+00 -0.379095 -0.872899 Vib (Bot) 12 0.366128D+00 -0.436368 -1.004774 Vib (Bot) 13 0.321775D+00 -0.492447 -1.133902 Vib (Bot) 14 0.300335D+00 -0.522394 -1.202856 Vib (Bot) 15 0.293590D+00 -0.532258 -1.225570 Vib (V=0) 0.373486D+04 3.572275 8.225466 Vib (V=0) 1 0.821428D+01 0.914570 2.105874 Vib (V=0) 2 0.319988D+01 0.505134 1.163115 Vib (V=0) 3 0.315561D+01 0.499084 1.149183 Vib (V=0) 4 0.217818D+01 0.338093 0.778487 Vib (V=0) 5 0.197250D+01 0.295017 0.679302 Vib (V=0) 6 0.159323D+01 0.202279 0.465764 Vib (V=0) 7 0.138471D+01 0.141358 0.325488 Vib (V=0) 8 0.129319D+01 0.111661 0.257109 Vib (V=0) 9 0.118103D+01 0.072261 0.166387 Vib (V=0) 10 0.117808D+01 0.071173 0.163883 Vib (V=0) 11 0.115154D+01 0.061279 0.141101 Vib (V=0) 12 0.111972D+01 0.049108 0.113076 Vib (V=0) 13 0.109459D+01 0.039252 0.090381 Vib (V=0) 14 0.108327D+01 0.034736 0.079982 Vib (V=0) 15 0.107982D+01 0.033353 0.076798 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163845D+09 8.214434 18.914434 Rotational 0.397674D+07 6.599527 15.195973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002865 -0.000024241 -0.000011976 2 6 0.000002865 -0.000024241 0.000011976 3 1 0.000001840 0.000002834 -0.000004040 4 35 0.000004679 0.000022153 -0.000000000 5 6 -0.000013510 -0.000000092 0.000002042 6 6 0.000011694 0.000007503 -0.000013912 7 6 -0.000001194 -0.000002442 0.000008675 8 6 0.000002519 0.000003419 -0.000001530 9 6 -0.000011456 -0.000002809 0.000003096 10 6 0.000010857 -0.000002170 -0.000003382 11 1 -0.000002321 -0.000002019 0.000000804 12 1 -0.000000471 -0.000001180 -0.000000228 13 1 -0.000001993 0.000002507 0.000000069 14 1 0.000000113 0.000005776 -0.000001879 15 1 -0.000001283 0.000001838 0.000000568 16 6 -0.000013510 -0.000000092 -0.000002042 17 6 0.000011694 0.000007503 0.000013912 18 6 -0.000001194 -0.000002442 -0.000008675 19 6 0.000002519 0.000003419 0.000001530 20 6 -0.000011456 -0.000002809 -0.000003096 21 6 0.000010857 -0.000002170 0.000003382 22 1 -0.000002321 -0.000002019 -0.000000804 23 1 -0.000000471 -0.000001180 0.000000228 24 1 -0.000001993 0.000002507 -0.000000069 25 1 0.000000113 0.000005776 0.000001879 26 1 -0.000001283 0.000001838 -0.000000568 27 1 0.000001840 0.000002834 0.000004040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024241 RMS 0.000007109 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012658 RMS 0.000003140 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 --- -0.01767 -0.00053 0.00245 0.01119 0.01275 Eigenvalues --- 0.01300 0.01681 0.01688 0.01735 0.01745 Eigenvalues --- 0.02040 0.02128 0.02285 0.02301 0.02489 Eigenvalues --- 0.02492 0.02632 0.02666 0.02728 0.02751 Eigenvalues --- 0.02807 0.02816 0.02831 0.05029 0.05134 Eigenvalues --- 0.07740 0.10474 0.11066 0.11066 0.11667 Eigenvalues --- 0.11716 0.12131 0.12134 0.12544 0.12547 Eigenvalues --- 0.12749 0.13148 0.13315 0.14266 0.16685 Eigenvalues --- 0.17636 0.19078 0.19090 0.19315 0.19339 Eigenvalues --- 0.20087 0.20334 0.29214 0.29352 0.32153 Eigenvalues --- 0.33606 0.33749 0.35975 0.36244 0.36355 Eigenvalues --- 0.36379 0.36459 0.36469 0.36587 0.36587 Eigenvalues --- 0.36714 0.36719 0.36787 0.37394 0.41146 Eigenvalues --- 0.41463 0.42446 0.42480 0.46016 0.46028 Eigenvalues --- 0.46755 0.46948 0.51306 0.51369 0.67806 Eigenvalue 1 is -1.77D-02 should be greater than 0.000000 Eigenvector: D5 D11 D6 D12 D3 1 -0.31066 -0.31066 -0.27965 -0.27965 -0.25515 D7 D15 D9 D13 R6 1 -0.22675 -0.22675 -0.21529 -0.21529 -0.20746 Eigenvalue 2 is -5.25D-04 should be greater than 0.000000 Eigenvector: D2 R6 R2 D4 D1 1 0.53166 -0.32787 0.32787 0.21729 0.21729 D12 D6 D11 D5 D7 1 -0.20037 -0.20037 -0.19679 -0.19679 0.15669 Angle between quadratic step and forces= 63.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024668 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.49D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78354 -0.00000 0.00000 -0.00000 -0.00000 2.78354 R2 4.16053 0.00001 0.00000 0.00042 0.00042 4.16095 R3 2.74948 -0.00000 0.00000 -0.00005 -0.00005 2.74943 R4 2.05410 -0.00000 0.00000 -0.00001 -0.00001 2.05410 R5 2.05410 -0.00000 0.00000 -0.00001 -0.00001 2.05410 R6 4.16053 0.00001 0.00000 0.00042 0.00042 4.16095 R7 2.74948 -0.00000 0.00000 -0.00005 -0.00005 2.74943 R8 2.66290 -0.00001 0.00000 -0.00001 -0.00001 2.66289 R9 2.67115 0.00000 0.00000 0.00002 0.00002 2.67117 R10 2.62320 0.00001 0.00000 0.00001 0.00001 2.62321 R11 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04210 R12 2.64693 -0.00000 0.00000 -0.00000 -0.00000 2.64692 R13 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R14 2.63780 -0.00000 0.00000 -0.00001 -0.00001 2.63779 R15 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 R16 2.62932 0.00000 0.00000 0.00001 0.00001 2.62933 R17 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R18 2.05185 -0.00000 0.00000 -0.00001 -0.00001 2.05184 R19 2.66290 -0.00001 0.00000 -0.00001 -0.00001 2.66289 R20 2.67115 0.00000 0.00000 0.00002 0.00002 2.67117 R21 2.62320 0.00001 0.00000 0.00001 0.00001 2.62321 R22 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04210 R23 2.64693 -0.00000 0.00000 -0.00000 -0.00000 2.64692 R24 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R25 2.63780 -0.00000 0.00000 -0.00001 -0.00001 2.63779 R26 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 R27 2.62932 0.00000 0.00000 0.00001 0.00001 2.62933 R28 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R29 2.05185 -0.00000 0.00000 -0.00001 -0.00001 2.05184 A1 2.32234 -0.00001 0.00000 0.00005 0.00005 2.32239 A2 1.92813 0.00000 0.00000 -0.00004 -0.00004 1.92809 A3 2.04942 0.00000 0.00000 -0.00003 -0.00003 2.04938 A4 1.75875 -0.00001 0.00000 -0.00018 -0.00018 1.75857 A5 1.96635 0.00001 0.00000 0.00005 0.00005 1.96639 A6 1.92813 0.00000 0.00000 -0.00004 -0.00004 1.92809 A7 2.32234 -0.00001 0.00000 0.00005 0.00005 2.32239 A8 1.75875 -0.00001 0.00000 -0.00018 -0.00018 1.75857 A9 1.96635 0.00001 0.00000 0.00005 0.00005 1.96639 A10 2.04942 0.00000 0.00000 -0.00003 -0.00003 2.04938 A11 2.21168 -0.00001 0.00000 0.00001 0.00001 2.21169 A12 1.99499 -0.00000 0.00000 -0.00002 -0.00002 1.99497 A13 2.07642 0.00001 0.00000 0.00002 0.00002 2.07644 A14 2.09672 -0.00000 0.00000 -0.00002 -0.00002 2.09670 A15 2.10400 0.00001 0.00000 0.00005 0.00005 2.10405 A16 2.08018 -0.00000 0.00000 -0.00003 -0.00003 2.08015 A17 2.10006 0.00000 0.00000 0.00001 0.00001 2.10007 A18 2.08668 -0.00000 0.00000 -0.00002 -0.00002 2.08666 A19 2.09637 0.00000 0.00000 0.00001 0.00001 2.09638 A20 2.09734 0.00000 0.00000 0.00001 0.00001 2.09735 A21 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A22 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A23 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A24 2.10205 0.00000 0.00000 0.00002 0.00002 2.10206 A25 2.08991 -0.00000 0.00000 -0.00001 -0.00001 2.08990 A26 2.10273 -0.00000 0.00000 -0.00001 -0.00001 2.10272 A27 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A28 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A29 2.21168 -0.00001 0.00000 0.00001 0.00001 2.21169 A30 1.99499 -0.00000 0.00000 -0.00002 -0.00002 1.99497 A31 2.07642 0.00001 0.00000 0.00002 0.00002 2.07644 A32 2.09672 -0.00000 0.00000 -0.00002 -0.00002 2.09670 A33 2.10400 0.00001 0.00000 0.00005 0.00005 2.10405 A34 2.08018 -0.00000 0.00000 -0.00003 -0.00003 2.08015 A35 2.10006 0.00000 0.00000 0.00001 0.00001 2.10007 A36 2.08668 -0.00000 0.00000 -0.00002 -0.00002 2.08666 A37 2.09637 0.00000 0.00000 0.00001 0.00001 2.09638 A38 2.09734 0.00000 0.00000 0.00001 0.00001 2.09735 A39 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A40 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A41 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A42 2.10205 0.00000 0.00000 0.00002 0.00002 2.10206 A43 2.08991 -0.00000 0.00000 -0.00001 -0.00001 2.08990 A44 2.10273 -0.00000 0.00000 -0.00001 -0.00001 2.10272 A45 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A46 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 D1 2.71850 0.00000 0.00000 0.00019 0.00019 2.71868 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.71850 -0.00000 0.00000 -0.00019 -0.00019 -2.71868 D5 0.74019 -0.00000 0.00000 -0.00025 -0.00025 0.73994 D6 -2.38652 -0.00000 0.00000 -0.00025 -0.00025 -2.38676 D7 -0.79966 0.00000 0.00000 -0.00030 -0.00030 -0.79995 D8 2.35682 0.00000 0.00000 -0.00030 -0.00030 2.35652 D9 -2.83136 0.00000 0.00000 -0.00007 -0.00007 -2.83144 D10 0.32511 0.00000 0.00000 -0.00007 -0.00007 0.32504 D11 -0.74019 0.00000 0.00000 0.00025 0.00025 -0.73994 D12 2.38652 0.00000 0.00000 0.00025 0.00025 2.38676 D13 2.83136 -0.00000 0.00000 0.00007 0.00007 2.83144 D14 -0.32511 -0.00000 0.00000 0.00007 0.00007 -0.32504 D15 0.79966 -0.00000 0.00000 0.00030 0.00030 0.79995 D16 -2.35682 -0.00000 0.00000 0.00030 0.00030 -2.35652 D17 3.07979 0.00000 0.00000 0.00001 0.00001 3.07980 D18 -0.13506 -0.00000 0.00000 -0.00001 -0.00002 -0.13508 D19 -0.04630 0.00000 0.00000 0.00001 0.00001 -0.04629 D20 3.02203 -0.00000 0.00000 -0.00001 -0.00001 3.02202 D21 -3.05656 0.00000 0.00000 0.00001 0.00001 -3.05655 D22 0.05308 0.00000 0.00000 0.00003 0.00003 0.05312 D23 0.07140 -0.00000 0.00000 0.00001 0.00001 0.07140 D24 -3.10215 0.00000 0.00000 0.00003 0.00003 -3.10211 D25 -0.00348 -0.00000 0.00000 -0.00002 -0.00002 -0.00350 D26 3.12514 -0.00000 0.00000 -0.00002 -0.00002 3.12512 D27 -3.07281 -0.00000 0.00000 0.00000 0.00000 -3.07281 D28 0.05581 -0.00000 0.00000 0.00001 0.00001 0.05582 D29 0.02951 -0.00000 0.00000 0.00001 0.00001 0.02952 D30 -3.13676 0.00000 0.00000 0.00001 0.00001 -3.13675 D31 -3.09904 -0.00000 0.00000 0.00001 0.00001 -3.09903 D32 0.01788 0.00000 0.00000 0.00001 0.00001 0.01789 D33 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00451 D34 3.11719 0.00000 0.00000 -0.00000 -0.00000 3.11719 D35 -3.12140 0.00000 0.00000 0.00001 0.00001 -3.12140 D36 0.00031 -0.00000 0.00000 -0.00001 -0.00001 0.00031 D37 -0.04621 -0.00000 0.00000 -0.00002 -0.00002 -0.04623 D38 3.12732 -0.00000 0.00000 -0.00004 -0.00004 3.12728 D39 3.11512 0.00000 0.00000 -0.00000 -0.00000 3.11511 D40 0.00546 -0.00000 0.00000 -0.00003 -0.00003 0.00543 D41 -3.07979 -0.00000 0.00000 -0.00001 -0.00001 -3.07980 D42 0.13506 0.00000 0.00000 0.00001 0.00002 0.13508 D43 0.04630 -0.00000 0.00000 -0.00001 -0.00001 0.04629 D44 -3.02203 0.00000 0.00000 0.00001 0.00001 -3.02202 D45 3.05656 -0.00000 0.00000 -0.00001 -0.00001 3.05655 D46 -0.05308 -0.00000 0.00000 -0.00003 -0.00003 -0.05312 D47 -0.07140 0.00000 0.00000 -0.00001 -0.00001 -0.07140 D48 3.10215 -0.00000 0.00000 -0.00003 -0.00003 3.10211 D49 0.00348 0.00000 0.00000 0.00002 0.00002 0.00350 D50 -3.12514 0.00000 0.00000 0.00002 0.00002 -3.12512 D51 3.07281 0.00000 0.00000 -0.00000 -0.00000 3.07281 D52 -0.05581 0.00000 0.00000 -0.00001 -0.00001 -0.05582 D53 -0.02951 0.00000 0.00000 -0.00001 -0.00001 -0.02952 D54 3.13676 -0.00000 0.00000 -0.00001 -0.00001 3.13675 D55 3.09904 0.00000 0.00000 -0.00001 -0.00001 3.09903 D56 -0.01788 -0.00000 0.00000 -0.00001 -0.00001 -0.01789 D57 0.00452 -0.00000 0.00000 -0.00001 -0.00001 0.00451 D58 -3.11719 -0.00000 0.00000 0.00000 0.00000 -3.11719 D59 3.12140 -0.00000 0.00000 -0.00001 -0.00001 3.12140 D60 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00031 D61 0.04621 0.00000 0.00000 0.00002 0.00002 0.04623 D62 -3.12732 0.00000 0.00000 0.00004 0.00004 -3.12728 D63 -3.11512 -0.00000 0.00000 0.00000 0.00000 -3.11511 D64 -0.00546 0.00000 0.00000 0.00003 0.00003 -0.00543 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-8.805002D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.473 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2017 -DE/DX = 0.0 ! ! R3 R(1,16) 1.455 -DE/DX = 0.0 ! ! R4 R(1,27) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.087 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2017 -DE/DX = 0.0 ! ! R7 R(2,5) 1.455 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4091 -DE/DX = 0.0 ! ! R9 R(5,10) 1.4135 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3881 -DE/DX = 0.0 ! ! R11 R(6,15) 1.0806 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4007 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0851 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3959 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0857 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3914 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0851 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0858 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4091 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3881 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0806 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4007 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0851 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0857 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3914 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0851 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,16) 133.0601 -DE/DX = 0.0 ! ! A2 A(2,1,27) 110.4735 -DE/DX = 0.0 ! ! A3 A(4,1,16) 117.4229 -DE/DX = 0.0 ! ! A4 A(4,1,27) 100.7687 -DE/DX = 0.0 ! ! A5 A(16,1,27) 112.6634 -DE/DX = 0.0 ! ! A6 A(1,2,3) 110.4735 -DE/DX = 0.0 ! ! A7 A(1,2,5) 133.0601 -DE/DX = 0.0 ! ! A8 A(3,2,4) 100.7687 -DE/DX = 0.0 ! ! A9 A(3,2,5) 112.6634 -DE/DX = 0.0 ! ! A10 A(4,2,5) 117.4229 -DE/DX = 0.0 ! ! A11 A(2,5,6) 126.7198 -DE/DX = 0.0 ! ! A12 A(2,5,10) 114.3047 -DE/DX = 0.0 ! ! A13 A(6,5,10) 118.9701 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.1332 -DE/DX = 0.0 ! ! A15 A(5,6,15) 120.5503 -DE/DX = 0.0 ! ! A16 A(7,6,15) 119.1853 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.3248 -DE/DX = 0.0 ! ! A18 A(6,7,14) 119.558 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.113 -DE/DX = 0.0 ! ! A20 A(7,8,9) 120.1688 -DE/DX = 0.0 ! ! A21 A(7,8,13) 119.8359 -DE/DX = 0.0 ! ! A22 A(9,8,13) 119.9802 -DE/DX = 0.0 ! ! A23 A(8,9,10) 119.8086 -DE/DX = 0.0 ! ! A24 A(8,9,12) 120.4384 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.7433 -DE/DX = 0.0 ! ! A26 A(5,10,9) 120.4776 -DE/DX = 0.0 ! ! A27 A(5,10,11) 119.7629 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.7343 -DE/DX = 0.0 ! ! A29 A(1,16,17) 126.7198 -DE/DX = 0.0 ! ! A30 A(1,16,21) 114.3047 -DE/DX = 0.0 ! ! A31 A(17,16,21) 118.9701 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.1332 -DE/DX = 0.0 ! ! A33 A(16,17,26) 120.5503 -DE/DX = 0.0 ! ! A34 A(18,17,26) 119.1853 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.3248 -DE/DX = 0.0 ! ! A36 A(17,18,25) 119.558 -DE/DX = 0.0 ! ! A37 A(19,18,25) 120.113 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.1688 -DE/DX = 0.0 ! ! A39 A(18,19,24) 119.8359 -DE/DX = 0.0 ! ! A40 A(20,19,24) 119.9802 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.8086 -DE/DX = 0.0 ! ! A42 A(19,20,23) 120.4384 -DE/DX = 0.0 ! ! A43 A(21,20,23) 119.7433 -DE/DX = 0.0 ! ! A44 A(16,21,20) 120.4776 -DE/DX = 0.0 ! ! A45 A(16,21,22) 119.7629 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.7343 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 155.7583 -DE/DX = 0.0 ! ! D2 D(16,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(27,1,2,5) -155.7583 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 42.4098 -DE/DX = 0.0 ! ! D6 D(2,1,16,21) -136.7373 -DE/DX = 0.0 ! ! D7 D(4,1,16,17) -45.817 -DE/DX = 0.0 ! ! D8 D(4,1,16,21) 135.0358 -DE/DX = 0.0 ! ! D9 D(27,1,16,17) -162.2252 -DE/DX = 0.0 ! ! D10 D(27,1,16,21) 18.6276 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -42.4098 -DE/DX = 0.0 ! ! D12 D(1,2,5,10) 136.7373 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 162.2252 -DE/DX = 0.0 ! ! D14 D(3,2,5,10) -18.6276 -DE/DX = 0.0 ! ! D15 D(4,2,5,6) 45.817 -DE/DX = 0.0 ! ! D16 D(4,2,5,10) -135.0358 -DE/DX = 0.0 ! ! D17 D(2,5,6,7) 176.4588 -DE/DX = 0.0 ! ! D18 D(2,5,6,15) -7.7386 -DE/DX = 0.0 ! ! D19 D(10,5,6,7) -2.6527 -DE/DX = 0.0 ! ! D20 D(10,5,6,15) 173.1498 -DE/DX = 0.0 ! ! D21 D(2,5,10,9) -175.1279 -DE/DX = 0.0 ! ! D22 D(2,5,10,11) 3.0415 -DE/DX = 0.0 ! ! D23 D(6,5,10,9) 4.0907 -DE/DX = 0.0 ! ! D24 D(6,5,10,11) -177.7398 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -0.1993 -DE/DX = 0.0 ! ! D26 D(5,6,7,14) 179.0573 -DE/DX = 0.0 ! ! D27 D(15,6,7,8) -176.059 -DE/DX = 0.0 ! ! D28 D(15,6,7,14) 3.1977 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 1.6907 -DE/DX = 0.0 ! ! D30 D(6,7,8,13) -179.7231 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) -177.5618 -DE/DX = 0.0 ! ! D32 D(14,7,8,13) 1.0244 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.2591 -DE/DX = 0.0 ! ! D34 D(7,8,9,12) 178.602 -DE/DX = 0.0 ! ! D35 D(13,8,9,10) -178.8432 -DE/DX = 0.0 ! ! D36 D(13,8,9,12) 0.0179 -DE/DX = 0.0 ! ! D37 D(8,9,10,5) -2.6478 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 179.1822 -DE/DX = 0.0 ! ! D39 D(12,9,10,5) 178.483 -DE/DX = 0.0 ! ! D40 D(12,9,10,11) 0.3131 -DE/DX = 0.0 ! ! D41 D(1,16,17,18) -176.4588 -DE/DX = 0.0 ! ! D42 D(1,16,17,26) 7.7386 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) 2.6527 -DE/DX = 0.0 ! ! D44 D(21,16,17,26) -173.1498 -DE/DX = 0.0 ! ! D45 D(1,16,21,20) 175.1279 -DE/DX = 0.0 ! ! D46 D(1,16,21,22) -3.0415 -DE/DX = 0.0 ! ! D47 D(17,16,21,20) -4.0907 -DE/DX = 0.0 ! ! D48 D(17,16,21,22) 177.7398 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.1993 -DE/DX = 0.0 ! ! D50 D(16,17,18,25) -179.0573 -DE/DX = 0.0 ! ! D51 D(26,17,18,19) 176.059 -DE/DX = 0.0 ! ! D52 D(26,17,18,25) -3.1977 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -1.6907 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) 179.7231 -DE/DX = 0.0 ! ! D55 D(25,18,19,20) 177.5618 -DE/DX = 0.0 ! ! D56 D(25,18,19,24) -1.0244 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.2591 -DE/DX = 0.0 ! ! D58 D(18,19,20,23) -178.602 -DE/DX = 0.0 ! ! D59 D(24,19,20,21) 178.8432 -DE/DX = 0.0 ! ! D60 D(24,19,20,23) -0.0179 -DE/DX = 0.0 ! ! D61 D(19,20,21,16) 2.6478 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) -179.1822 -DE/DX = 0.0 ! ! D63 D(23,20,21,16) -178.483 -DE/DX = 0.0 ! ! D64 D(23,20,21,22) -0.3131 -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 0.100401D+01 0.255194D+01 0.851234D+01 x 0.608392D+00 0.154638D+01 0.515816D+01 y -0.798682D+00 -0.203005D+01 -0.677151D+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 0.239030D+03 0.354206D+02 0.394107D+02 aniso 0.909993D+02 0.134847D+02 0.150038D+02 xx 0.234774D+03 0.347899D+02 0.387090D+02 yx 0.282990D+02 0.419347D+01 0.466587D+01 yy 0.197046D+03 0.291992D+02 0.324885D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.285270D+03 0.422727D+02 0.470347D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07763967 0.06112475 -0.07100217 6 -1.60908552 2.27541451 -0.07100217 1 -0.80907064 3.78800125 1.06539241 35 0.87126849 2.41524043 -3.40841753 6 -4.31002009 2.57784202 -0.48706587 6 -5.77654745 1.37975649 -2.35920975 6 -8.37206146 1.75175535 -2.43719469 6 -9.55274593 3.31167667 -0.65426209 6 -8.11702706 4.55718907 1.17477898 6 -5.50780795 4.23730117 1.22947862 1 -4.39047695 5.22695758 2.63740186 1 -9.01813580 5.80108377 2.53321638 1 -11.58495773 3.58535747 -0.72403178 1 -9.48050544 0.84364090 -3.90404977 1 -4.88547554 0.26821129 -3.82230254 6 -0.34821221 -2.62311817 -0.48706587 6 -1.89279614 -3.71873303 -2.35920975 6 -2.22357423 -6.31982165 -2.43719469 6 -1.03329824 -7.87243667 -0.65426209 6 0.54882564 -6.81912102 1.17477898 6 0.93348310 -4.21866121 1.22947862 1 2.18437231 -3.40433660 2.63740186 1 1.50868740 -8.01826087 2.53321638 1 -1.30923967 -9.90434275 -0.72403178 1 -3.39349003 -7.14723745 -3.90404977 1 -2.72772856 -2.56442383 -3.82230254 1 1.74839001 0.43063224 1.06539241 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100401D+01 0.255194D+01 0.851234D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100401D+01 0.255194D+01 0.851234D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.239030D+03 0.354206D+02 0.394107D+02 aniso 0.909993D+02 0.134847D+02 0.150038D+02 xx 0.261814D+03 0.387968D+02 0.431672D+02 yx -0.178679D+02 -0.264775D+01 -0.294602D+01 yy 0.271659D+03 0.402558D+02 0.447906D+02 zx 0.848753D+01 0.125772D+01 0.139940D+01 zy 0.646534D+01 0.958064D+00 0.106599D+01 zz 0.183617D+03 0.272092D+02 0.302743D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09-S ep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C14H12Br(+1) cis-stilbene bromonium cation\\1,1\C,0.0188233 14,0.0615705911,0.0008347924\C,0.018823314,0.0615705915,1.4738232074\H ,1.0369580056,0.0811784096,1.8540224334\Br,-0.1850998543,2.1263463519, 0.7373289993\C,-0.9419044994,-0.3934858423,2.4672187024\C,-2.338935321 5,-0.2122813895,2.4331359663\C,-3.1382056598,-0.7692448634,3.422013640 3\C,-2.5639494215,-1.5178490527,4.4572733526\C,-1.1789589595,-1.679552 3677,4.5211998525\C,-0.3692732475,-1.0991652026,3.5498639367\H,0.70879 80786,-1.2145270465,3.6081809919\H,-0.7278145556,-2.2395540194,5.33377 67932\H,-3.1970329433,-1.9536854104,5.2241338679\H,-4.2113981351,-0.61 09639716,3.3951724901\H,-2.7932394656,0.4149321304,1.6794908605\C,-0.9 419044993,-0.3934858433,-0.9925607024\C,-2.3389353214,-0.2122813904,-0 .9584779664\C,-3.1382056597,-0.7692448648,-1.9473556401\C,-2.563949421 5,-1.5178490547,-2.982615352\C,-1.1789589594,-1.6795523697,-3.04654185 18\C,-0.3692732475,-1.0991652041,-2.0752059364\H,0.7087980787,-1.21452 70481,-2.1335229915\H,-0.7278145555,-2.2395540219,-3.8591187922\H,-3.1 970329432,-1.9536854128,-3.7494758671\H,-4.211398135,-0.610963973,-1.9 2051449\H,-2.7932394656,0.4149321299,-0.2048328609\H,1.0369580056,0.08 1178409,-0.3793644336\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3112.20 24613\RMSD=3.089e-09\RMSF=7.109e-06\ZeroPoint=0.2168791\Thermal=0.2284 814\ETot=-3111.9739799\HTot=-3111.9730357\GTot=-3112.0255551\Dipole=0. 6083922,-0.7986818,0.\DipoleDeriv=0.5302117,0.4506536,0.6555287,0.5595 454,1.404639,2.299693,0.4410777,0.8030905,1.4776367,0.5302122,0.450653 9,-0.6555287,0.5595451,1.404639,-2.2996931,-0.4410775,-0.8030904,1.477 6369,0.0559604,-0.0359901,0.0360446,0.0811169,0.0977875,0.0082024,-0.0 27919,0.0205728,0.0359338,0.0811044,0.0874942,0.,-0.8954173,-1.8475353 ,0.,0.,0.0000001,-1.0591566,-0.4277604,-0.4351769,0.6851465,-0.2152615 ,-0.3815138,0.4788935,0.4774489,0.564919,-0.8987319,0.1397825,0.354902 3,-0.5382012,-0.0066404,0.0817559,-0.2606338,0.0195453,-0.1273703,0.06 87995,0.2093944,-0.0640841,-0.0066394,-0.076616,-0.2780116,0.2773933,0 .091829,0.2795767,-0.5614663,0.1730474,-0.0433612,0.0413591,0.0317446, 0.0718976,-0.1777685,-0.0746491,-0.1581182,0.1938198,-0.3856074,-0.133 3937,0.2355108,-0.1071548,0.0075465,-0.1533993,0.2280355,-0.0867854,-0 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ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 55 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 37.5 seconds. File lengths (MBytes): RWF= 233 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 07:51:46 2020.