Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385175/Gau-273748.inp" -scrdir="/scratch/webmo-1704971/385175/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 273750. 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 20-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=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=4,6=6,7=112,11=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; ----------------------------------------- C9H10ONBr 5-bromo-2-methylacetanilide H2O ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 Br 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 C 12 B12 3 A11 4 D10 0 C 13 B13 12 A12 3 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50724 B2 1.41177 B3 1.39905 B4 1.38559 B5 1.38289 B6 1.39237 B7 1.08373 B8 1.08104 B9 1.9268 B10 1.0765 B11 1.40832 B12 1.37031 B13 1.51296 B14 1.09121 B15 1.09121 B16 1.08939 B17 1.2258 B18 1.00779 B19 1.08908 B20 1.09467 B21 1.09467 A1 121.5812 A2 120.33755 A3 119.0299 A4 122.25606 A5 117.87443 A6 118.81057 A7 121.42175 A8 119.28182 A9 121.38707 A10 122.10825 A11 129.90995 A12 114.85771 A13 108.56668 A14 108.56668 A15 113.80617 A16 121.35856 A17 115.1059 A18 110.44451 A19 111.94038 A20 111.94038 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 180. D7 180. D8 -180. D9 180. D10 0. D11 180. D12 121.62258 D13 -121.62258 D14 0. D15 -58.37742 D16 -180. D17 180. D18 -60.41624 D19 60.41624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 estimate D2E/DX2 ! ! R2 R(1,20) 1.0891 estimate D2E/DX2 ! ! R3 R(1,21) 1.0947 estimate D2E/DX2 ! ! R4 R(1,22) 1.0947 estimate D2E/DX2 ! ! R5 R(2,3) 1.4118 estimate D2E/DX2 ! ! R6 R(2,7) 1.3911 estimate D2E/DX2 ! ! R7 R(3,4) 1.3991 estimate D2E/DX2 ! ! R8 R(3,12) 1.4083 estimate D2E/DX2 ! ! R9 R(4,5) 1.3856 estimate D2E/DX2 ! ! R10 R(4,11) 1.0765 estimate D2E/DX2 ! ! R11 R(5,6) 1.3829 estimate D2E/DX2 ! ! R12 R(5,10) 1.9268 estimate D2E/DX2 ! ! R13 R(6,7) 1.3924 estimate D2E/DX2 ! ! R14 R(6,9) 1.081 estimate D2E/DX2 ! ! R15 R(7,8) 1.0837 estimate D2E/DX2 ! ! R16 R(12,13) 1.3703 estimate D2E/DX2 ! ! R17 R(12,19) 1.0078 estimate D2E/DX2 ! ! R18 R(13,14) 1.513 estimate D2E/DX2 ! ! R19 R(13,18) 1.2258 estimate D2E/DX2 ! ! R20 R(14,15) 1.0912 estimate D2E/DX2 ! ! R21 R(14,16) 1.0912 estimate D2E/DX2 ! ! R22 R(14,17) 1.0894 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.4445 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.9404 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.9404 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.3724 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.3724 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.5398 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.5812 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.3061 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1127 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3375 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.5542 estimate D2E/DX2 ! ! A12 A(4,3,12) 122.1083 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.0299 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.583 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.3871 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.2561 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.4621 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.2818 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.8744 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.4217 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.7038 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.3894 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.8001 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.8106 estimate D2E/DX2 ! ! A25 A(3,12,13) 129.91 estimate D2E/DX2 ! ! A26 A(3,12,19) 115.1059 estimate D2E/DX2 ! ! A27 A(13,12,19) 114.9841 estimate D2E/DX2 ! ! A28 A(12,13,14) 114.8577 estimate D2E/DX2 ! ! A29 A(12,13,18) 123.7837 estimate D2E/DX2 ! ! A30 A(14,13,18) 121.3586 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.5667 estimate D2E/DX2 ! ! A32 A(13,14,16) 108.5667 estimate D2E/DX2 ! ! A33 A(13,14,17) 113.8062 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.6469 estimate D2E/DX2 ! ! A35 A(15,14,17) 109.0395 estimate D2E/DX2 ! ! A36 A(16,14,17) 109.0395 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -60.4162 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 119.5838 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.4162 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -119.5838 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,12,13) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,12,19) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,12,13) 0.0 estimate D2E/DX2 ! ! D22 D(4,3,12,19) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D30 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -180.0 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D35 D(3,12,13,14) 180.0 estimate D2E/DX2 ! ! D36 D(3,12,13,18) 0.0 estimate D2E/DX2 ! ! D37 D(19,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(19,12,13,18) 180.0 estimate D2E/DX2 ! ! D39 D(12,13,14,15) 121.6226 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -121.6226 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 0.0 estimate D2E/DX2 ! ! D42 D(18,13,14,15) -58.3774 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 58.3774 estimate D2E/DX2 ! ! D44 D(18,13,14,17) 180.0 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= 112 maximum allowed number of steps= 132. 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 1.507243 3 6 0 1.202685 0.000000 2.246596 4 6 0 1.172320 0.000000 3.645320 5 6 0 -0.053499 0.000000 4.291244 6 6 0 -1.251631 0.000000 3.600681 7 6 0 -1.201016 0.000000 2.209231 8 1 0 -2.130983 0.000000 1.652793 9 1 0 -2.200583 -0.000000 4.118508 10 35 0 -0.076228 0.000000 6.217905 11 1 0 2.096737 0.000000 4.196967 12 7 0 2.411558 0.000000 1.524115 13 6 0 3.705447 0.000000 1.975340 14 6 0 4.758017 0.000000 0.888533 15 1 0 5.389338 0.880827 1.016274 16 1 0 5.389338 -0.880827 1.016274 17 1 0 4.347975 -0.000000 -0.120740 18 8 0 4.013570 -0.000000 3.161783 19 1 0 2.310437 0.000000 0.521412 20 1 0 -1.020483 0.000000 -0.380417 21 1 0 0.501291 0.883014 -0.409014 22 1 0 0.501291 -0.883014 -0.409014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507243 0.000000 3 C 2.548263 1.411770 0.000000 4 C 3.829189 2.438382 1.399053 0.000000 5 C 4.291578 2.784515 2.399705 1.385587 0.000000 6 C 3.812019 2.439070 2.803073 2.424362 1.382895 7 C 2.514586 1.391124 2.403992 2.773999 2.377304 8 H 2.696816 2.135948 3.386141 3.857716 3.358179 9 H 4.669548 3.414861 3.884108 3.405934 2.154022 10 Br 6.218373 4.711279 4.172160 2.859558 1.926795 11 H 4.691571 3.410414 2.145524 1.076505 2.152302 12 N 2.852812 2.411617 1.408315 2.456668 3.705875 13 C 4.199084 3.734897 2.517419 3.034068 4.415098 14 C 4.840270 4.798076 3.805880 4.522952 5.893143 15 H 5.554604 5.482870 4.451697 5.046878 6.412937 16 H 5.554604 5.482870 4.451697 5.046878 6.412937 17 H 4.349651 4.642760 3.936639 4.926255 6.232061 18 O 5.109365 4.341226 2.956119 2.882102 4.220987 19 H 2.368542 2.511968 2.050213 3.324772 4.449700 20 H 1.089084 2.145844 3.441464 4.584206 4.770690 21 H 1.094669 2.168651 2.885123 4.203286 4.814554 22 H 1.094669 2.168651 2.885123 4.203286 4.814554 6 7 8 9 10 6 C 0.000000 7 C 1.392370 0.000000 8 H 2.137178 1.083726 0.000000 9 H 1.081044 2.155104 2.466697 0.000000 10 Br 2.869048 4.163486 5.006223 2.986696 0.000000 11 H 3.401048 3.850489 4.934211 4.298037 2.967486 12 N 4.210829 3.676965 4.544363 5.291760 5.312320 13 C 5.216739 4.912035 5.845336 6.282863 5.683347 14 C 6.593301 6.103632 6.931264 7.671692 7.195286 15 H 7.180354 6.755129 7.598437 8.246612 7.596396 16 H 7.180354 6.755129 7.598437 8.246612 7.596396 17 H 6.723434 6.018311 6.717315 7.800951 7.729942 18 O 5.283462 5.300873 6.327131 6.287370 5.105520 19 H 4.708527 3.896028 4.583256 5.769610 6.176261 20 H 3.987803 2.595934 2.316712 4.651125 6.665544 21 H 4.464315 3.245423 3.458270 5.345867 6.710387 22 H 4.464315 3.245423 3.458270 5.345867 6.710387 11 12 13 14 15 11 H 0.000000 12 N 2.691328 0.000000 13 C 2.742913 1.370311 0.000000 14 C 4.245956 2.431016 1.512962 0.000000 15 H 4.661961 3.146575 2.128650 1.091210 0.000000 16 H 4.661961 3.146575 2.128650 1.091210 1.761654 17 H 4.869360 2.540720 2.192348 1.089388 1.775695 18 O 2.178498 2.290938 1.225801 2.392042 2.696627 19 H 3.681761 1.007789 2.014934 2.474960 3.240428 20 H 5.538006 3.925067 5.280531 5.916190 6.619094 21 H 4.953809 2.857590 4.090412 4.536856 5.091606 22 H 4.953809 2.857590 4.090412 4.536856 5.388468 16 17 18 19 20 16 H 0.000000 17 H 1.775695 0.000000 18 O 2.696627 3.299512 0.000000 19 H 3.240428 2.136333 3.142008 0.000000 20 H 6.619094 5.374735 6.155394 3.450844 0.000000 21 H 5.388468 3.957246 5.085903 2.217751 1.759639 22 H 5.091606 3.957246 5.085903 2.217751 1.759639 21 22 21 H 0.000000 22 H 1.766029 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 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 1.305503 -3.282560 -0.000000 2 6 0 0.382506 -2.090983 -0.000000 3 6 0 0.880549 -0.769980 -0.000000 4 6 0 -0.000000 0.317210 0.000000 5 6 0 -1.364641 0.077197 0.000000 6 6 0 -1.888962 -1.202446 0.000000 7 6 0 -0.996859 -2.271485 0.000000 8 1 0 -1.391312 -3.280876 0.000000 9 1 0 -2.956277 -1.374182 0.000000 10 35 0 -2.562448 1.586435 0.000000 11 1 0 0.393000 1.319415 -0.000000 12 7 0 2.278673 -0.600867 -0.000000 13 6 0 3.025262 0.548201 -0.000000 14 6 0 4.522923 0.333574 -0.000000 15 1 0 4.943799 0.821167 -0.880827 16 1 0 4.943799 0.821167 0.880827 17 1 0 4.816810 -0.715424 0.000000 18 8 0 2.542306 1.674851 -0.000000 19 1 0 2.812760 -1.455495 -0.000000 20 1 0 0.731700 -4.208224 -0.000000 21 1 0 1.952277 -3.298936 -0.883014 22 1 0 1.952277 -3.298936 0.883014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0159804 0.3779951 0.2764417 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 314 symmetry adapted cartesian basis functions of A' symmetry. There are 122 symmetry adapted cartesian basis functions of A" symmetry. There are 288 symmetry adapted basis functions of A' symmetry. There are 122 symmetry adapted basis functions of A" symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 921.6087429087 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 22. 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= 410 RedAO= T EigKep= 2.21D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.58D-07 NBFU= 286 122 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 912 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 936 349. Error on total polarization charges = 0.01935 SCF Done: E(RB3LYP) = -3053.27959821 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0016 ********************************************************************** 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82426 -62.47849 -56.29827 -56.29447 -56.29437 Alpha occ. eigenvalues -- -19.10892 -14.36795 -10.29454 -10.23789 -10.23719 Alpha occ. eigenvalues -- -10.19857 -10.18739 -10.18701 -10.18678 -10.17917 Alpha occ. eigenvalues -- -10.17763 -8.69692 -6.52775 -6.51562 -6.51533 Alpha occ. eigenvalues -- -2.63816 -2.63461 -2.63445 -2.62476 -2.62473 Alpha occ. eigenvalues -- -1.05986 -0.96179 -0.88201 -0.82182 -0.77838 Alpha occ. eigenvalues -- -0.76683 -0.73844 -0.69096 -0.65440 -0.60937 Alpha occ. eigenvalues -- -0.58870 -0.53676 -0.50157 -0.49928 -0.47610 Alpha occ. eigenvalues -- -0.46915 -0.44553 -0.43857 -0.43003 -0.41815 Alpha occ. eigenvalues -- -0.41168 -0.40707 -0.40138 -0.38071 -0.37425 Alpha occ. eigenvalues -- -0.36175 -0.33816 -0.30887 -0.30053 -0.27739 Alpha occ. eigenvalues -- -0.25880 -0.23833 Alpha virt. eigenvalues -- -0.04016 -0.02841 -0.02072 -0.00421 0.00774 Alpha virt. eigenvalues -- 0.01780 0.01900 0.03228 0.03883 0.04025 Alpha virt. eigenvalues -- 0.04304 0.05070 0.05223 0.05942 0.06098 Alpha virt. eigenvalues -- 0.06878 0.07960 0.08480 0.08508 0.08796 Alpha virt. eigenvalues -- 0.09245 0.10127 0.11172 0.11367 0.11692 Alpha virt. eigenvalues -- 0.12967 0.13057 0.13424 0.14388 0.14729 Alpha virt. eigenvalues -- 0.15291 0.15571 0.16075 0.16582 0.16987 Alpha virt. eigenvalues -- 0.17733 0.18348 0.18596 0.19225 0.20063 Alpha virt. eigenvalues -- 0.20378 0.20394 0.20679 0.21595 0.21881 Alpha virt. eigenvalues -- 0.22319 0.23082 0.24145 0.24574 0.24774 Alpha virt. eigenvalues -- 0.25191 0.25554 0.25843 0.26619 0.26979 Alpha virt. eigenvalues -- 0.27286 0.27938 0.28514 0.29050 0.29651 Alpha virt. eigenvalues -- 0.30854 0.32358 0.32919 0.33771 0.33960 Alpha virt. eigenvalues -- 0.34512 0.35530 0.35713 0.36550 0.37531 Alpha virt. eigenvalues -- 0.40436 0.40848 0.42724 0.42995 0.44402 Alpha virt. eigenvalues -- 0.44591 0.44908 0.45705 0.47280 0.47804 Alpha virt. eigenvalues -- 0.48613 0.50096 0.50888 0.52792 0.53183 Alpha virt. eigenvalues -- 0.53399 0.54070 0.54111 0.54627 0.55938 Alpha virt. eigenvalues -- 0.57662 0.57796 0.58883 0.59453 0.60129 Alpha virt. eigenvalues -- 0.60347 0.61362 0.61948 0.62309 0.62527 Alpha virt. eigenvalues -- 0.63213 0.65241 0.66149 0.66408 0.67928 Alpha virt. eigenvalues -- 0.68268 0.68997 0.70351 0.70725 0.70796 Alpha virt. eigenvalues -- 0.71586 0.73858 0.75165 0.75338 0.75741 Alpha virt. eigenvalues -- 0.76741 0.78145 0.78857 0.79241 0.79414 Alpha virt. eigenvalues -- 0.81565 0.82332 0.83242 0.85128 0.85226 Alpha virt. eigenvalues -- 0.86257 0.87031 0.88430 0.88865 0.92734 Alpha virt. eigenvalues -- 0.93720 0.94080 0.95561 0.96608 0.98697 Alpha virt. eigenvalues -- 1.00275 1.00862 1.03516 1.05017 1.06985 Alpha virt. eigenvalues -- 1.08296 1.10928 1.11205 1.11665 1.13796 Alpha virt. eigenvalues -- 1.14659 1.16261 1.16586 1.17067 1.18844 Alpha virt. eigenvalues -- 1.20479 1.21773 1.22129 1.24524 1.26474 Alpha virt. eigenvalues -- 1.27355 1.28785 1.29387 1.30519 1.30995 Alpha virt. eigenvalues -- 1.31681 1.33688 1.34815 1.36586 1.37236 Alpha virt. eigenvalues -- 1.38908 1.42432 1.44823 1.45838 1.46378 Alpha virt. eigenvalues -- 1.46575 1.49342 1.53647 1.54659 1.55431 Alpha virt. eigenvalues -- 1.59736 1.62428 1.62884 1.64713 1.67301 Alpha virt. eigenvalues -- 1.70405 1.72478 1.72886 1.75714 1.75989 Alpha virt. eigenvalues -- 1.78797 1.79492 1.80465 1.82120 1.83030 Alpha virt. eigenvalues -- 1.85909 1.86524 1.91112 1.91576 1.92484 Alpha virt. eigenvalues -- 1.94881 1.96667 1.97624 1.99754 2.00193 Alpha virt. eigenvalues -- 2.04484 2.05803 2.07975 2.14264 2.15278 Alpha virt. eigenvalues -- 2.18786 2.19441 2.22487 2.25891 2.26314 Alpha virt. eigenvalues -- 2.27666 2.28499 2.31081 2.33440 2.33727 Alpha virt. eigenvalues -- 2.35303 2.35348 2.37109 2.41750 2.43893 Alpha virt. eigenvalues -- 2.49977 2.51784 2.54418 2.59834 2.62871 Alpha virt. eigenvalues -- 2.64323 2.64879 2.65792 2.68401 2.70111 Alpha virt. eigenvalues -- 2.73078 2.76702 2.77540 2.80428 2.81104 Alpha virt. eigenvalues -- 2.81425 2.84432 2.84681 2.88257 2.89809 Alpha virt. eigenvalues -- 2.90254 2.91222 2.97646 3.00297 3.06079 Alpha virt. eigenvalues -- 3.10492 3.10621 3.12875 3.13688 3.16461 Alpha virt. eigenvalues -- 3.18005 3.20023 3.21490 3.22810 3.24326 Alpha virt. eigenvalues -- 3.27178 3.27601 3.28768 3.29567 3.33111 Alpha virt. eigenvalues -- 3.36219 3.36425 3.36820 3.39470 3.43397 Alpha virt. eigenvalues -- 3.44482 3.45516 3.46256 3.48923 3.49486 Alpha virt. eigenvalues -- 3.50101 3.50961 3.52422 3.52977 3.57789 Alpha virt. eigenvalues -- 3.57902 3.58990 3.60852 3.62240 3.62884 Alpha virt. eigenvalues -- 3.63646 3.65298 3.68490 3.72175 3.72743 Alpha virt. eigenvalues -- 3.76910 3.78686 3.79380 3.82593 3.87063 Alpha virt. eigenvalues -- 3.90131 3.91008 3.93357 3.94315 3.96755 Alpha virt. eigenvalues -- 3.97990 4.06218 4.09600 4.19274 4.20386 Alpha virt. eigenvalues -- 4.20864 4.21105 4.28702 4.36177 4.36663 Alpha virt. eigenvalues -- 4.40446 4.50180 4.62668 4.78454 4.82013 Alpha virt. eigenvalues -- 4.97569 5.05044 5.07676 5.07972 5.12955 Alpha virt. eigenvalues -- 5.27817 5.33585 5.43345 5.57189 5.74398 Alpha virt. eigenvalues -- 6.10907 6.19090 6.24098 6.24936 6.40873 Alpha virt. eigenvalues -- 6.42389 6.81985 6.91222 6.98767 7.05303 Alpha virt. eigenvalues -- 7.23839 7.29360 7.55946 7.68735 7.86840 Alpha virt. eigenvalues -- 23.64395 23.93005 23.97082 24.01743 24.07634 Alpha virt. eigenvalues -- 24.08834 24.12426 24.17149 24.24153 35.70830 Alpha virt. eigenvalues -- 48.11592 50.04257 289.76794 289.89732 290.09400 Alpha virt. eigenvalues -- 1020.95636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.172011 -0.237594 -0.559437 -0.012440 0.151639 -0.022532 2 C -0.237594 6.870167 0.235703 -0.567590 0.600899 -0.130706 3 C -0.559437 0.235703 7.981618 0.261519 -1.835025 0.008953 4 C -0.012440 -0.567590 0.261519 6.274818 -0.166503 -0.533173 5 C 0.151639 0.600899 -1.835025 -0.166503 7.458630 0.242070 6 C -0.022532 -0.130706 0.008953 -0.533173 0.242070 6.248113 7 C -0.061982 -0.839192 -0.047930 0.467540 -0.416005 0.266548 8 H -0.002801 -0.095288 0.011431 0.010390 0.020570 -0.025365 9 H -0.002209 0.005147 0.007281 -0.013468 -0.102565 0.476065 10 Br -0.000145 0.024471 -0.027092 0.027626 0.038904 0.036937 11 H -0.006595 -0.006545 -0.010176 0.436450 -0.066436 -0.004914 12 N 0.038318 -0.146501 -0.006874 -0.005958 0.027731 -0.016068 13 C 0.001403 -0.133644 0.052954 -0.015823 -0.154136 0.013854 14 C -0.068872 -0.009070 -0.014441 -0.068041 -0.024040 0.001272 15 H -0.000831 0.001376 -0.008644 0.000953 -0.000250 0.000114 16 H -0.000831 0.001376 -0.008644 0.000953 -0.000250 0.000114 17 H 0.002887 -0.005134 0.029702 -0.004108 -0.000264 -0.000340 18 O -0.004083 0.013280 -0.301108 0.091746 0.060035 0.003146 19 H -0.015285 0.010652 -0.062791 0.013157 -0.002550 0.002772 20 H 0.411257 -0.089578 0.007506 -0.003919 -0.002522 0.024581 21 H 0.399468 -0.022192 -0.007367 0.004246 0.003226 -0.005034 22 H 0.399468 -0.022192 -0.007367 0.004246 0.003226 -0.005034 7 8 9 10 11 12 1 C -0.061982 -0.002801 -0.002209 -0.000145 -0.006595 0.038318 2 C -0.839192 -0.095288 0.005147 0.024471 -0.006545 -0.146501 3 C -0.047930 0.011431 0.007281 -0.027092 -0.010176 -0.006874 4 C 0.467540 0.010390 -0.013468 0.027626 0.436450 -0.005958 5 C -0.416005 0.020570 -0.102565 0.038904 -0.066436 0.027731 6 C 0.266548 -0.025365 0.476065 0.036937 -0.004914 -0.016068 7 C 6.413617 0.418647 -0.025369 0.027674 0.002198 0.051883 8 H 0.418647 0.553648 -0.005250 -0.000588 0.000054 -0.000398 9 H -0.025369 -0.005250 0.534555 -0.006230 0.000087 0.000285 10 Br 0.027674 -0.000588 -0.006230 34.962894 -0.009573 -0.000747 11 H 0.002198 0.000054 0.000087 -0.009573 0.494412 -0.009874 12 N 0.051883 -0.000398 0.000285 -0.000747 -0.009874 6.650946 13 C 0.046277 0.000135 0.000583 -0.005285 0.002242 0.421846 14 C 0.020537 0.000015 0.000077 0.000597 0.004999 -0.071200 15 H 0.000052 0.000000 -0.000000 0.000003 0.000000 0.002023 16 H 0.000052 0.000000 -0.000000 0.000003 0.000000 0.002023 17 H -0.000624 0.000000 -0.000000 -0.000020 0.000019 -0.005239 18 O 0.014395 -0.000009 0.000000 0.002457 -0.005980 0.009880 19 H 0.008060 -0.000067 -0.000002 0.000080 -0.000192 0.373827 20 H 0.020961 0.004917 -0.000066 -0.000023 0.000020 0.000323 21 H -0.014160 0.000213 0.000014 -0.000002 0.000001 0.000815 22 H -0.014160 0.000213 0.000014 -0.000002 0.000001 0.000815 13 14 15 16 17 18 1 C 0.001403 -0.068872 -0.000831 -0.000831 0.002887 -0.004083 2 C -0.133644 -0.009070 0.001376 0.001376 -0.005134 0.013280 3 C 0.052954 -0.014441 -0.008644 -0.008644 0.029702 -0.301108 4 C -0.015823 -0.068041 0.000953 0.000953 -0.004108 0.091746 5 C -0.154136 -0.024040 -0.000250 -0.000250 -0.000264 0.060035 6 C 0.013854 0.001272 0.000114 0.000114 -0.000340 0.003146 7 C 0.046277 0.020537 0.000052 0.000052 -0.000624 0.014395 8 H 0.000135 0.000015 0.000000 0.000000 0.000000 -0.000009 9 H 0.000583 0.000077 -0.000000 -0.000000 -0.000000 0.000000 10 Br -0.005285 0.000597 0.000003 0.000003 -0.000020 0.002457 11 H 0.002242 0.004999 0.000000 0.000000 0.000019 -0.005980 12 N 0.421846 -0.071200 0.002023 0.002023 -0.005239 0.009880 13 C 5.107850 -0.283959 -0.029385 -0.029385 -0.068814 0.383497 14 C -0.283959 5.867923 0.408097 0.408097 0.413233 0.019736 15 H -0.029385 0.408097 0.521395 -0.026372 -0.023981 -0.000398 16 H -0.029385 0.408097 -0.026372 0.521395 -0.023981 -0.000398 17 H -0.068814 0.413233 -0.023981 -0.023981 0.533580 0.005831 18 O 0.383497 0.019736 -0.000398 -0.000398 0.005831 8.273414 19 H -0.033494 0.031010 -0.000672 -0.000672 0.006871 0.006133 20 H -0.000281 0.000771 0.000000 0.000000 -0.000012 0.000015 21 H 0.002576 -0.001057 -0.000025 0.000011 0.000043 -0.000067 22 H 0.002576 -0.001057 0.000011 -0.000025 0.000043 -0.000067 19 20 21 22 1 C -0.015285 0.411257 0.399468 0.399468 2 C 0.010652 -0.089578 -0.022192 -0.022192 3 C -0.062791 0.007506 -0.007367 -0.007367 4 C 0.013157 -0.003919 0.004246 0.004246 5 C -0.002550 -0.002522 0.003226 0.003226 6 C 0.002772 0.024581 -0.005034 -0.005034 7 C 0.008060 0.020961 -0.014160 -0.014160 8 H -0.000067 0.004917 0.000213 0.000213 9 H -0.000002 -0.000066 0.000014 0.000014 10 Br 0.000080 -0.000023 -0.000002 -0.000002 11 H -0.000192 0.000020 0.000001 0.000001 12 N 0.373827 0.000323 0.000815 0.000815 13 C -0.033494 -0.000281 0.002576 0.002576 14 C 0.031010 0.000771 -0.001057 -0.001057 15 H -0.000672 0.000000 -0.000025 0.000011 16 H -0.000672 0.000000 0.000011 -0.000025 17 H 0.006871 -0.000012 0.000043 0.000043 18 O 0.006133 0.000015 -0.000067 -0.000067 19 H 0.411514 -0.000191 0.000683 0.000683 20 H -0.000191 0.524945 -0.019766 -0.019766 21 H 0.000683 -0.019766 0.544847 -0.041587 22 H 0.000683 -0.019766 -0.041587 0.544847 Mulliken charges: 1 1 C -0.580811 2 C 0.542153 3 C 0.300232 4 C -0.202620 5 C 0.163615 6 C -0.581373 7 C -0.339019 8 H 0.109534 9 H 0.131052 10 Br -0.071941 11 H 0.179801 12 N -0.317856 13 C 0.718413 14 C -0.634626 15 H 0.156533 16 H 0.156533 17 H 0.140308 18 O -0.571455 19 H 0.250471 20 H 0.140828 21 H 0.155113 22 H 0.155113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129757 2 C 0.542153 3 C 0.300232 4 C -0.022818 5 C 0.163615 6 C -0.450322 7 C -0.229485 10 Br -0.071941 12 N -0.067384 13 C 0.718413 14 C -0.181251 18 O -0.571455 Electronic spatial extent (au): = 3603.9781 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7933 Y= -7.1186 Z= 0.0000 Tot= 8.0662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.2933 YY= -80.5308 ZZ= -86.5462 XY= -8.6130 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4968 YY= -1.7407 ZZ= -7.7561 XY= -8.6130 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2004 YYY= 4.1917 ZZZ= 0.0000 XYY= -31.4044 XXY= -19.9996 XXZ= 0.0000 XZZ= -14.4519 YZZ= 20.0914 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2471.4272 YYYY= -1344.6369 ZZZZ= -111.9165 XXXY= 114.1399 XXXZ= 0.0000 YYYX= 101.0526 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -700.4709 XXZZ= -485.8519 YYZZ= -267.4917 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 54.3808 N-N= 9.216087429087D+02 E-N=-9.112062587005D+03 KE= 3.048435749515D+03 Symmetry A' KE= 2.654437100973D+03 Symmetry A" KE= 3.939986485420D+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 -0.000035787 0.000000000 -0.000034939 2 6 -0.000031743 -0.000000000 0.000018340 3 6 0.000001638 -0.000000000 -0.000020851 4 6 0.000000997 0.000000000 0.000005813 5 6 -0.000003040 -0.000000000 -0.000018115 6 6 0.000006527 -0.000000000 -0.000038169 7 6 -0.000023850 -0.000000000 0.000009579 8 1 0.000020681 0.000000000 0.000017416 9 1 0.000012778 0.000000000 0.000007364 10 35 -0.000014429 0.000000000 0.000010050 11 1 -0.000012073 -0.000000000 0.000005993 12 7 0.000041355 0.000000000 0.000042222 13 6 -0.000035204 -0.000000000 -0.000027060 14 6 0.000096819 0.000000000 0.000004750 15 1 -0.000047118 0.000010163 -0.000031496 16 1 -0.000047118 -0.000010163 -0.000031496 17 1 0.000073331 0.000000000 -0.000038428 18 8 0.000076453 0.000000000 0.000074551 19 1 -0.000029203 0.000000000 0.000040916 20 1 -0.000016754 -0.000000000 -0.000001989 21 1 -0.000017131 0.000009483 0.000002773 22 1 -0.000017131 -0.000009483 0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096819 RMS 0.000027960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132843 RMS 0.000041264 Search for a local minimum. Step number 1 out of a maximum of 112 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 --- 0.00594 0.00670 0.01210 0.01499 0.01582 Eigenvalues --- 0.01833 0.01900 0.02027 0.02085 0.02186 Eigenvalues --- 0.02195 0.02198 0.02252 0.02268 0.02298 Eigenvalues --- 0.06902 0.06994 0.07191 0.07602 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17002 Eigenvalues --- 0.22000 0.22375 0.23505 0.24601 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31055 Eigenvalues --- 0.31629 0.34279 0.34279 0.34673 0.34673 Eigenvalues --- 0.34883 0.34919 0.35548 0.35869 0.36420 Eigenvalues --- 0.41558 0.42568 0.44270 0.45659 0.46345 Eigenvalues --- 0.46474 0.47586 0.48131 0.50917 0.92859 RFO step: Lambda=-6.55758825D-07 EMin= 5.94491002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060264 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84828 0.00004 0.00000 0.00012 0.00012 2.84839 R2 2.05807 0.00002 0.00000 0.00004 0.00004 2.05811 R3 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R4 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R5 2.66786 0.00013 0.00000 0.00031 0.00031 2.66817 R6 2.62884 -0.00002 0.00000 -0.00003 -0.00003 2.62881 R7 2.64383 0.00003 0.00000 0.00007 0.00007 2.64390 R8 2.66133 0.00009 0.00000 0.00020 0.00020 2.66153 R9 2.61838 0.00001 0.00000 0.00002 0.00002 2.61840 R10 2.03430 -0.00001 0.00000 -0.00002 -0.00002 2.03427 R11 2.61329 -0.00003 0.00000 -0.00007 -0.00007 2.61322 R12 3.64111 0.00001 0.00000 0.00005 0.00005 3.64117 R13 2.63120 -0.00006 0.00000 -0.00015 -0.00015 2.63105 R14 2.04288 -0.00001 0.00000 -0.00002 -0.00002 2.04286 R15 2.04795 -0.00003 0.00000 -0.00007 -0.00007 2.04788 R16 2.58951 0.00010 0.00000 0.00020 0.00020 2.58972 R17 1.90444 -0.00004 0.00000 -0.00008 -0.00008 1.90436 R18 2.85908 0.00012 0.00000 0.00037 0.00037 2.85945 R19 2.31643 0.00009 0.00000 0.00010 0.00010 2.31653 R20 2.06209 -0.00002 0.00000 -0.00006 -0.00006 2.06203 R21 2.06209 -0.00002 0.00000 -0.00006 -0.00006 2.06203 R22 2.05864 0.00000 0.00000 0.00001 0.00001 2.05866 A1 1.92762 -0.00001 0.00000 -0.00009 -0.00009 1.92753 A2 1.95373 0.00000 0.00000 0.00003 0.00003 1.95376 A3 1.95373 0.00000 0.00000 0.00003 0.00003 1.95376 A4 1.87400 -0.00000 0.00000 -0.00008 -0.00008 1.87393 A5 1.87400 -0.00000 0.00000 -0.00008 -0.00008 1.87393 A6 1.87692 0.00001 0.00000 0.00018 0.00018 1.87710 A7 2.12199 0.00012 0.00000 0.00046 0.00046 2.12246 A8 2.09974 -0.00012 0.00000 -0.00051 -0.00051 2.09923 A9 2.06146 0.00001 0.00000 0.00005 0.00005 2.06150 A10 2.10029 -0.00006 0.00000 -0.00020 -0.00020 2.10008 A11 2.05171 0.00007 0.00000 0.00026 0.00026 2.05197 A12 2.13119 -0.00001 0.00000 -0.00006 -0.00006 2.13113 A13 2.07746 0.00001 0.00000 0.00006 0.00006 2.07752 A14 2.08712 0.00001 0.00000 0.00005 0.00005 2.08717 A15 2.11860 -0.00002 0.00000 -0.00011 -0.00011 2.11849 A16 2.13377 0.00002 0.00000 0.00005 0.00005 2.13382 A17 2.06755 0.00002 0.00000 0.00011 0.00011 2.06767 A18 2.08186 -0.00004 0.00000 -0.00016 -0.00016 2.08170 A19 2.05730 0.00001 0.00000 0.00000 0.00000 2.05730 A20 2.11921 -0.00001 0.00000 -0.00005 -0.00005 2.11916 A21 2.10668 0.00000 0.00000 0.00005 0.00005 2.10673 A22 2.13610 0.00002 0.00000 0.00005 0.00005 2.13615 A23 2.07345 -0.00001 0.00000 -0.00002 -0.00002 2.07344 A24 2.07364 -0.00001 0.00000 -0.00003 -0.00003 2.07360 A25 2.26736 0.00013 0.00000 0.00060 0.00060 2.26796 A26 2.00898 -0.00010 0.00000 -0.00049 -0.00049 2.00849 A27 2.00685 -0.00004 0.00000 -0.00011 -0.00011 2.00674 A28 2.00465 0.00005 0.00000 0.00018 0.00018 2.00483 A29 2.16043 0.00004 0.00000 0.00016 0.00016 2.16059 A30 2.11811 -0.00008 0.00000 -0.00034 -0.00034 2.11777 A31 1.89485 -0.00002 0.00000 -0.00013 -0.00013 1.89472 A32 1.89485 -0.00002 0.00000 -0.00013 -0.00013 1.89472 A33 1.98629 0.00011 0.00000 0.00067 0.00067 1.98696 A34 1.87879 0.00004 0.00000 0.00035 0.00035 1.87915 A35 1.90310 -0.00005 0.00000 -0.00038 -0.00038 1.90271 A36 1.90310 -0.00005 0.00000 -0.00038 -0.00038 1.90271 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05446 -0.00001 0.00000 -0.00014 -0.00014 -1.05460 D4 2.08713 -0.00001 0.00000 -0.00014 -0.00014 2.08699 D5 1.05446 0.00001 0.00000 0.00014 0.00014 1.05460 D6 -2.08713 0.00001 0.00000 0.00014 0.00014 -2.08699 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 2.12271 -0.00001 0.00000 -0.00014 -0.00014 2.12257 D40 -2.12271 0.00001 0.00000 0.00014 0.00014 -2.12257 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -1.01888 -0.00001 0.00000 -0.00014 -0.00014 -1.01902 D43 1.01888 0.00001 0.00000 0.00014 0.00014 1.01902 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002347 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-3.278799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000652 -0.000000 -0.000030 2 6 0 0.000006 -0.000000 1.507275 3 6 0 1.202813 -0.000000 2.246747 4 6 0 1.172126 -0.000000 3.645503 5 6 0 -0.053814 -0.000000 4.291223 6 6 0 -1.251828 -0.000000 3.600533 7 6 0 -1.201046 -0.000000 2.209167 8 1 0 -2.130932 -0.000000 1.652665 9 1 0 -2.200806 -0.000000 4.118290 10 35 0 -0.077087 -0.000000 6.217905 11 1 0 2.096376 -0.000000 4.197405 12 7 0 2.411985 -0.000000 1.524563 13 6 0 3.706118 -0.000000 1.975417 14 6 0 4.758682 -0.000000 0.888331 15 1 0 5.389836 0.880914 1.016013 16 1 0 5.389836 -0.880914 1.016013 17 1 0 4.349182 -0.000000 -0.121169 18 8 0 4.014812 -0.000000 3.161767 19 1 0 2.310667 -0.000000 0.521925 20 1 0 -1.021359 -0.000000 -0.379914 21 1 0 0.500332 0.883073 -0.409295 22 1 0 0.500332 -0.883073 -0.409295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507305 0.000000 3 C 2.548791 1.411937 0.000000 4 C 3.829532 2.438419 1.399092 0.000000 5 C 4.291582 2.784469 2.399791 1.385599 0.000000 6 C 3.811757 2.439020 2.803213 2.424371 1.382856 7 C 2.514259 1.391107 2.404153 2.773988 2.377204 8 H 2.696199 2.135892 3.386265 3.857667 3.358036 9 H 4.669179 3.414817 3.884237 3.405906 2.153945 10 Br 6.218405 4.711261 4.172319 2.859683 1.926823 11 H 4.692120 3.410509 2.145582 1.076492 2.152236 12 N 2.853980 2.412041 1.408419 2.456753 3.706019 13 C 4.200302 3.735562 2.517966 3.034848 4.415886 14 C 4.841534 4.798760 3.806507 4.523868 5.894048 15 H 5.555692 5.483395 4.452176 5.047702 6.413761 16 H 5.555692 5.483395 4.452176 5.047702 6.413761 17 H 4.351521 4.644046 3.937850 4.927626 6.233424 18 O 5.110862 4.342351 2.957126 2.883550 4.222486 19 H 2.369521 2.511985 2.049964 3.324607 4.449537 20 H 1.089107 2.145849 3.441844 4.584251 4.770290 21 H 1.094669 2.168728 2.885802 4.203868 4.814744 22 H 1.094669 2.168728 2.885802 4.203868 4.814744 6 7 8 9 10 6 C 0.000000 7 C 1.392292 0.000000 8 H 2.137057 1.083689 0.000000 9 H 1.081032 2.155057 2.466615 0.000000 10 Br 2.868911 4.163324 5.005966 2.986396 0.000000 11 H 3.400989 3.850466 4.934150 4.297910 2.967551 12 N 4.211078 3.677319 4.544722 5.291999 5.312527 13 C 5.217493 4.912728 5.845966 6.283602 5.684307 14 C 6.594109 6.104341 6.931882 7.672491 7.196459 15 H 7.181048 6.755690 7.598900 8.247301 7.597561 16 H 7.181048 6.755690 7.598900 8.247301 7.597561 17 H 6.724759 6.019593 6.718509 7.802266 7.731476 18 O 5.284885 5.302133 6.328313 6.288787 5.107213 19 H 4.708418 3.896013 4.583271 5.769508 6.176209 20 H 3.987114 2.595309 2.315714 4.650262 6.665048 21 H 4.464146 3.245127 3.457607 5.345558 6.710664 22 H 4.464146 3.245127 3.457607 5.345558 6.710664 11 12 13 14 15 11 H 0.000000 12 N 2.691412 0.000000 13 C 2.743812 1.370420 0.000000 14 C 4.247099 2.431415 1.513158 0.000000 15 H 4.663062 3.146781 2.128702 1.091177 0.000000 16 H 4.663062 3.146781 2.128702 1.091177 1.761828 17 H 4.870854 2.541882 2.192989 1.089395 1.775430 18 O 2.180125 2.291177 1.225854 2.392040 2.696472 19 H 3.681722 1.007744 2.014925 2.475285 3.240589 20 H 5.538242 3.926179 5.281725 5.917543 6.620275 21 H 4.954681 2.859028 4.091911 4.538414 5.093011 22 H 4.954681 2.859028 4.091911 4.538414 5.389842 16 17 18 19 20 16 H 0.000000 17 H 1.775430 0.000000 18 O 2.696472 3.299920 0.000000 19 H 3.240589 2.137549 3.142113 0.000000 20 H 6.620275 5.376770 6.156827 3.451913 0.000000 21 H 5.389842 3.959354 5.087619 2.219076 1.759608 22 H 5.093011 3.959354 5.087619 2.219076 1.759608 21 22 21 H 0.000000 22 H 1.766145 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 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 1.303793 -3.283442 0.000000 2 6 0 0.381768 -2.091034 0.000000 3 6 0 0.880377 -0.770067 0.000000 4 6 0 0.000000 0.317314 -0.000000 5 6 0 -1.364710 0.077625 -0.000000 6 6 0 -1.889385 -1.201831 0.000000 7 6 0 -0.997640 -2.271068 0.000000 8 1 0 -1.392404 -3.280297 0.000000 9 1 0 -2.956748 -1.373200 0.000000 10 35 0 -2.562341 1.587037 -0.000000 11 1 0 0.393122 1.319456 -0.000000 12 7 0 2.278625 -0.601110 0.000000 13 6 0 3.026105 0.547509 0.000000 14 6 0 4.523844 0.332043 0.000000 15 1 0 4.944824 0.819314 -0.880914 16 1 0 4.944824 0.819314 0.880914 17 1 0 4.817868 -0.716924 0.000000 18 8 0 2.544120 1.674632 -0.000000 19 1 0 2.812166 -1.456027 0.000000 20 1 0 0.729108 -4.208585 0.000000 21 1 0 1.950472 -3.300469 -0.883073 22 1 0 1.950472 -3.300469 0.883073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0157500 0.3779067 0.2763775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 314 symmetry adapted cartesian basis functions of A' symmetry. There are 122 symmetry adapted cartesian basis functions of A" symmetry. There are 288 symmetry adapted basis functions of A' symmetry. There are 122 symmetry adapted basis functions of A" symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 921.5373471726 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 22. 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= 410 RedAO= T EigKep= 2.21D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.59D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385175/Gau-273750.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000154 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 912 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1505 224. Error on total polarization charges = 0.01935 SCF Done: E(RB3LYP) = -3053.27959863 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0016 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 0.000007315 -0.000000000 -0.000014196 2 6 0.000041534 0.000000000 0.000006472 3 6 -0.000030290 -0.000000000 -0.000003495 4 6 0.000003364 -0.000000000 -0.000032100 5 6 0.000019424 0.000000000 0.000011428 6 6 -0.000005763 -0.000000000 0.000001934 7 6 -0.000002710 0.000000000 0.000010579 8 1 0.000003614 0.000000000 0.000001744 9 1 0.000004152 0.000000000 0.000007593 10 35 0.000001031 0.000000000 0.000003145 11 1 0.000019295 0.000000000 0.000006508 12 7 0.000013178 0.000000000 0.000029033 13 6 -0.000032116 -0.000000000 -0.000003508 14 6 0.000018743 0.000000000 0.000011721 15 1 -0.000015260 0.000007356 -0.000005213 16 1 -0.000015260 -0.000007356 -0.000005213 17 1 -0.000000416 -0.000000000 -0.000011999 18 8 -0.000020930 -0.000000000 -0.000006567 19 1 -0.000007323 -0.000000000 -0.000021357 20 1 -0.000003311 0.000000000 0.000008722 21 1 0.000000864 -0.000003190 0.000002385 22 1 0.000000864 0.000003190 0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041534 RMS 0.000012065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065525 RMS 0.000015426 Search for a local minimum. Step number 2 out of a maximum of 112 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= -4.16D-07 DEPred=-3.28D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00594 0.00670 0.01210 0.01499 0.01582 Eigenvalues --- 0.01833 0.01900 0.02027 0.02085 0.02186 Eigenvalues --- 0.02195 0.02198 0.02252 0.02268 0.02298 Eigenvalues --- 0.06898 0.06986 0.07192 0.07466 0.14452 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16999 Eigenvalues --- 0.22363 0.23177 0.23543 0.23618 0.24744 Eigenvalues --- 0.25000 0.25000 0.25000 0.27927 0.31108 Eigenvalues --- 0.31596 0.34279 0.34280 0.34632 0.34673 Eigenvalues --- 0.34883 0.34923 0.35525 0.35868 0.36488 Eigenvalues --- 0.42497 0.42991 0.45411 0.46018 0.46421 Eigenvalues --- 0.47372 0.47597 0.48132 0.55176 0.92966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.46262195D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96759 0.03241 Iteration 1 RMS(Cart)= 0.00026952 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.96D-12 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84839 0.00001 -0.00000 0.00003 0.00002 2.84842 R2 2.05811 -0.00000 -0.00000 0.00000 -0.00000 2.05811 R3 2.06862 -0.00000 -0.00000 -0.00000 -0.00000 2.06862 R4 2.06862 -0.00000 -0.00000 -0.00000 -0.00000 2.06862 R5 2.66817 -0.00006 -0.00001 -0.00008 -0.00009 2.66808 R6 2.62881 0.00001 0.00000 0.00001 0.00002 2.62883 R7 2.64390 -0.00002 -0.00000 -0.00004 -0.00004 2.64386 R8 2.66153 -0.00005 -0.00001 -0.00008 -0.00008 2.66144 R9 2.61840 -0.00001 -0.00000 -0.00001 -0.00001 2.61839 R10 2.03427 0.00002 0.00000 0.00004 0.00004 2.03432 R11 2.61322 0.00001 0.00000 0.00001 0.00001 2.61323 R12 3.64117 0.00000 -0.00000 0.00001 0.00001 3.64118 R13 2.63105 0.00001 0.00000 0.00001 0.00002 2.63107 R14 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04285 R15 2.04788 -0.00000 0.00000 -0.00001 -0.00001 2.04786 R16 2.58972 -0.00006 -0.00001 -0.00008 -0.00008 2.58963 R17 1.90436 0.00002 0.00000 0.00003 0.00003 1.90439 R18 2.85945 -0.00001 -0.00001 0.00002 0.00000 2.85946 R19 2.31653 -0.00001 -0.00000 0.00000 -0.00000 2.31653 R20 2.06203 -0.00000 0.00000 -0.00001 -0.00001 2.06202 R21 2.06203 -0.00000 0.00000 -0.00001 -0.00001 2.06202 R22 2.05866 0.00001 -0.00000 0.00002 0.00002 2.05868 A1 1.92753 -0.00001 0.00000 -0.00004 -0.00004 1.92749 A2 1.95376 -0.00000 -0.00000 -0.00000 -0.00000 1.95376 A3 1.95376 -0.00000 -0.00000 -0.00000 -0.00000 1.95376 A4 1.87393 0.00001 0.00000 0.00003 0.00003 1.87395 A5 1.87393 0.00001 0.00000 0.00003 0.00003 1.87395 A6 1.87710 -0.00000 -0.00001 -0.00000 -0.00001 1.87709 A7 2.12246 -0.00001 -0.00002 0.00001 -0.00000 2.12246 A8 2.09923 0.00003 0.00002 0.00004 0.00006 2.09928 A9 2.06150 -0.00002 -0.00000 -0.00005 -0.00006 2.06145 A10 2.10008 0.00003 0.00001 0.00008 0.00009 2.10017 A11 2.05197 0.00000 -0.00001 0.00004 0.00003 2.05200 A12 2.13113 -0.00004 0.00000 -0.00012 -0.00012 2.13101 A13 2.07752 -0.00000 -0.00000 -0.00001 -0.00002 2.07750 A14 2.08717 -0.00000 -0.00000 0.00000 0.00000 2.08717 A15 2.11849 0.00000 0.00000 0.00001 0.00002 2.11851 A16 2.13382 -0.00001 -0.00000 -0.00003 -0.00003 2.13379 A17 2.06767 0.00001 -0.00000 0.00005 0.00005 2.06771 A18 2.08170 0.00000 0.00001 -0.00002 -0.00001 2.08169 A19 2.05730 -0.00000 -0.00000 0.00001 0.00001 2.05731 A20 2.11916 -0.00000 0.00000 -0.00004 -0.00003 2.11912 A21 2.10673 0.00001 -0.00000 0.00002 0.00002 2.10676 A22 2.13615 -0.00000 -0.00000 0.00001 0.00001 2.13615 A23 2.07344 -0.00000 0.00000 -0.00002 -0.00002 2.07341 A24 2.07360 0.00000 0.00000 0.00001 0.00001 2.07362 A25 2.26796 -0.00007 -0.00002 -0.00019 -0.00021 2.26775 A26 2.00849 0.00003 0.00002 0.00006 0.00007 2.00856 A27 2.00674 0.00004 0.00000 0.00013 0.00014 2.00688 A28 2.00483 0.00002 -0.00001 0.00009 0.00008 2.00491 A29 2.16059 -0.00003 -0.00001 -0.00010 -0.00010 2.16049 A30 2.11777 0.00001 0.00001 0.00001 0.00002 2.11779 A31 1.89472 -0.00001 0.00000 -0.00006 -0.00006 1.89466 A32 1.89472 -0.00001 0.00000 -0.00006 -0.00006 1.89466 A33 1.98696 0.00001 -0.00002 0.00009 0.00007 1.98703 A34 1.87915 0.00002 -0.00001 0.00017 0.00016 1.87931 A35 1.90271 -0.00000 0.00001 -0.00007 -0.00005 1.90266 A36 1.90271 -0.00000 0.00001 -0.00007 -0.00005 1.90266 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05460 0.00000 0.00000 0.00000 0.00001 -1.05459 D4 2.08699 0.00000 0.00000 0.00000 0.00001 2.08700 D5 1.05460 -0.00000 -0.00000 -0.00000 -0.00001 1.05459 D6 -2.08699 -0.00000 -0.00000 -0.00000 -0.00001 -2.08700 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 2.12257 -0.00000 0.00000 -0.00007 -0.00006 2.12251 D40 -2.12257 0.00000 -0.00000 0.00007 0.00006 -2.12251 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 -1.01902 -0.00000 0.00000 -0.00007 -0.00006 -1.01908 D43 1.01902 0.00000 -0.00000 0.00007 0.00006 1.01908 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-3.120823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4119 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4084 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3856 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3829 -DE/DX = 0.0 ! ! R12 R(5,10) 1.9268 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R14 R(6,9) 1.081 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3704 -DE/DX = -0.0001 ! ! R17 R(12,19) 1.0077 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5132 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2259 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0912 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0912 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.4392 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.9422 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.9422 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.368 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.368 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.5501 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6077 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2769 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1153 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3259 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.5693 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.1048 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0332 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.5862 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.3806 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.2589 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.4685 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2726 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.8745 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4187 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.7069 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.3922 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7991 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.8087 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.9445 -DE/DX = -0.0001 ! ! A26 A(3,12,19) 115.0777 -DE/DX = 0.0 ! ! A27 A(13,12,19) 114.9777 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.8682 -DE/DX = 0.0 ! ! A29 A(12,13,18) 123.7927 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.3391 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5593 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.5593 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.8446 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.6672 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0175 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0175 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.4241 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.5759 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.4241 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.5759 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 180.0 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) 0.0 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) 180.0 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 121.6146 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.6146 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.3854 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.3854 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000652 -0.000000 -0.000030 2 6 0 0.000006 -0.000000 1.507275 3 6 0 1.202813 -0.000000 2.246747 4 6 0 1.172126 -0.000000 3.645503 5 6 0 -0.053814 -0.000000 4.291223 6 6 0 -1.251828 -0.000000 3.600533 7 6 0 -1.201046 -0.000000 2.209167 8 1 0 -2.130932 -0.000000 1.652665 9 1 0 -2.200806 -0.000000 4.118290 10 35 0 -0.077087 -0.000000 6.217905 11 1 0 2.096376 -0.000000 4.197405 12 7 0 2.411985 -0.000000 1.524563 13 6 0 3.706118 -0.000000 1.975417 14 6 0 4.758682 -0.000000 0.888331 15 1 0 5.389836 0.880914 1.016013 16 1 0 5.389836 -0.880914 1.016013 17 1 0 4.349182 -0.000000 -0.121169 18 8 0 4.014812 -0.000000 3.161767 19 1 0 2.310667 -0.000000 0.521925 20 1 0 -1.021359 -0.000000 -0.379914 21 1 0 0.500332 0.883073 -0.409295 22 1 0 0.500332 -0.883073 -0.409295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507305 0.000000 3 C 2.548791 1.411937 0.000000 4 C 3.829532 2.438419 1.399092 0.000000 5 C 4.291582 2.784469 2.399791 1.385599 0.000000 6 C 3.811757 2.439020 2.803213 2.424371 1.382856 7 C 2.514259 1.391107 2.404153 2.773988 2.377204 8 H 2.696199 2.135892 3.386265 3.857667 3.358036 9 H 4.669179 3.414817 3.884237 3.405906 2.153945 10 Br 6.218405 4.711261 4.172319 2.859683 1.926823 11 H 4.692120 3.410509 2.145582 1.076492 2.152236 12 N 2.853980 2.412041 1.408419 2.456753 3.706019 13 C 4.200302 3.735562 2.517966 3.034848 4.415886 14 C 4.841534 4.798760 3.806507 4.523868 5.894048 15 H 5.555692 5.483395 4.452176 5.047702 6.413761 16 H 5.555692 5.483395 4.452176 5.047702 6.413761 17 H 4.351521 4.644046 3.937850 4.927626 6.233424 18 O 5.110862 4.342351 2.957126 2.883550 4.222486 19 H 2.369521 2.511985 2.049964 3.324607 4.449537 20 H 1.089107 2.145849 3.441844 4.584251 4.770290 21 H 1.094669 2.168728 2.885802 4.203868 4.814744 22 H 1.094669 2.168728 2.885802 4.203868 4.814744 6 7 8 9 10 6 C 0.000000 7 C 1.392292 0.000000 8 H 2.137057 1.083689 0.000000 9 H 1.081032 2.155057 2.466615 0.000000 10 Br 2.868911 4.163324 5.005966 2.986396 0.000000 11 H 3.400989 3.850466 4.934150 4.297910 2.967551 12 N 4.211078 3.677319 4.544722 5.291999 5.312527 13 C 5.217493 4.912728 5.845966 6.283602 5.684307 14 C 6.594109 6.104341 6.931882 7.672491 7.196459 15 H 7.181048 6.755690 7.598900 8.247301 7.597561 16 H 7.181048 6.755690 7.598900 8.247301 7.597561 17 H 6.724759 6.019593 6.718509 7.802266 7.731476 18 O 5.284885 5.302133 6.328313 6.288787 5.107213 19 H 4.708418 3.896013 4.583271 5.769508 6.176209 20 H 3.987114 2.595309 2.315714 4.650262 6.665048 21 H 4.464146 3.245127 3.457607 5.345558 6.710664 22 H 4.464146 3.245127 3.457607 5.345558 6.710664 11 12 13 14 15 11 H 0.000000 12 N 2.691412 0.000000 13 C 2.743812 1.370420 0.000000 14 C 4.247099 2.431415 1.513158 0.000000 15 H 4.663062 3.146781 2.128702 1.091177 0.000000 16 H 4.663062 3.146781 2.128702 1.091177 1.761828 17 H 4.870854 2.541882 2.192989 1.089395 1.775430 18 O 2.180125 2.291177 1.225854 2.392040 2.696472 19 H 3.681722 1.007744 2.014925 2.475285 3.240589 20 H 5.538242 3.926179 5.281725 5.917543 6.620275 21 H 4.954681 2.859028 4.091911 4.538414 5.093011 22 H 4.954681 2.859028 4.091911 4.538414 5.389842 16 17 18 19 20 16 H 0.000000 17 H 1.775430 0.000000 18 O 2.696472 3.299920 0.000000 19 H 3.240589 2.137549 3.142113 0.000000 20 H 6.620275 5.376770 6.156827 3.451913 0.000000 21 H 5.389842 3.959354 5.087619 2.219076 1.759608 22 H 5.093011 3.959354 5.087619 2.219076 1.759608 21 22 21 H 0.000000 22 H 1.766145 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 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 1.303793 -3.283442 0.000000 2 6 0 0.381768 -2.091034 0.000000 3 6 0 0.880377 -0.770067 0.000000 4 6 0 0.000000 0.317314 -0.000000 5 6 0 -1.364710 0.077625 0.000000 6 6 0 -1.889385 -1.201831 0.000000 7 6 0 -0.997640 -2.271068 0.000000 8 1 0 -1.392404 -3.280297 0.000000 9 1 0 -2.956748 -1.373200 0.000000 10 35 0 -2.562341 1.587037 -0.000000 11 1 0 0.393122 1.319456 -0.000000 12 7 0 2.278625 -0.601110 0.000000 13 6 0 3.026105 0.547509 -0.000000 14 6 0 4.523844 0.332043 -0.000000 15 1 0 4.944824 0.819314 -0.880914 16 1 0 4.944824 0.819314 0.880914 17 1 0 4.817868 -0.716924 -0.000000 18 8 0 2.544120 1.674632 -0.000000 19 1 0 2.812166 -1.456027 0.000000 20 1 0 0.729108 -4.208585 0.000000 21 1 0 1.950472 -3.300469 -0.883073 22 1 0 1.950472 -3.300469 0.883073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0157500 0.3779067 0.2763775 ********************************************************************** 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82427 -62.47850 -56.29827 -56.29447 -56.29437 Alpha occ. eigenvalues -- -19.10895 -14.36797 -10.29459 -10.23795 -10.23720 Alpha occ. eigenvalues -- -10.19860 -10.18738 -10.18705 -10.18677 -10.17918 Alpha occ. eigenvalues -- -10.17763 -8.69692 -6.52775 -6.51562 -6.51533 Alpha occ. eigenvalues -- -2.63817 -2.63461 -2.63446 -2.62476 -2.62473 Alpha occ. eigenvalues -- -1.05982 -0.96176 -0.88202 -0.82181 -0.77837 Alpha occ. eigenvalues -- -0.76682 -0.73844 -0.69096 -0.65441 -0.60938 Alpha occ. eigenvalues -- -0.58870 -0.53674 -0.50158 -0.49927 -0.47612 Alpha occ. eigenvalues -- -0.46913 -0.44557 -0.43857 -0.43001 -0.41813 Alpha occ. eigenvalues -- -0.41163 -0.40703 -0.40139 -0.38073 -0.37426 Alpha occ. eigenvalues -- -0.36175 -0.33817 -0.30888 -0.30053 -0.27741 Alpha occ. eigenvalues -- -0.25881 -0.23834 Alpha virt. eigenvalues -- -0.04019 -0.02842 -0.02073 -0.00421 0.00774 Alpha virt. eigenvalues -- 0.01779 0.01898 0.03227 0.03882 0.04025 Alpha virt. eigenvalues -- 0.04304 0.05070 0.05222 0.05942 0.06097 Alpha virt. eigenvalues -- 0.06879 0.07960 0.08479 0.08508 0.08793 Alpha virt. eigenvalues -- 0.09245 0.10128 0.11171 0.11368 0.11690 Alpha virt. eigenvalues -- 0.12967 0.13056 0.13423 0.14387 0.14726 Alpha virt. eigenvalues -- 0.15294 0.15569 0.16071 0.16581 0.16988 Alpha virt. eigenvalues -- 0.17732 0.18347 0.18595 0.19220 0.20063 Alpha virt. eigenvalues -- 0.20375 0.20395 0.20677 0.21595 0.21879 Alpha virt. eigenvalues -- 0.22319 0.23079 0.24144 0.24572 0.24775 Alpha virt. eigenvalues -- 0.25188 0.25551 0.25839 0.26618 0.26976 Alpha virt. eigenvalues -- 0.27285 0.27937 0.28517 0.29047 0.29645 Alpha virt. eigenvalues -- 0.30854 0.32355 0.32916 0.33769 0.33957 Alpha virt. eigenvalues -- 0.34508 0.35529 0.35713 0.36545 0.37527 Alpha virt. eigenvalues -- 0.40435 0.40846 0.42724 0.42993 0.44401 Alpha virt. eigenvalues -- 0.44590 0.44905 0.45701 0.47282 0.47804 Alpha virt. eigenvalues -- 0.48607 0.50093 0.50889 0.52789 0.53182 Alpha virt. eigenvalues -- 0.53403 0.54072 0.54104 0.54627 0.55935 Alpha virt. eigenvalues -- 0.57660 0.57795 0.58881 0.59445 0.60129 Alpha virt. eigenvalues -- 0.60341 0.61362 0.61944 0.62304 0.62526 Alpha virt. eigenvalues -- 0.63211 0.65239 0.66149 0.66410 0.67927 Alpha virt. eigenvalues -- 0.68263 0.69000 0.70345 0.70724 0.70794 Alpha virt. eigenvalues -- 0.71587 0.73850 0.75163 0.75335 0.75736 Alpha virt. eigenvalues -- 0.76738 0.78142 0.78855 0.79243 0.79414 Alpha virt. eigenvalues -- 0.81564 0.82329 0.83236 0.85124 0.85225 Alpha virt. eigenvalues -- 0.86259 0.87028 0.88430 0.88866 0.92733 Alpha virt. eigenvalues -- 0.93713 0.94070 0.95561 0.96603 0.98699 Alpha virt. eigenvalues -- 1.00268 1.00858 1.03511 1.05010 1.06980 Alpha virt. eigenvalues -- 1.08293 1.10922 1.11207 1.11655 1.13792 Alpha virt. eigenvalues -- 1.14649 1.16258 1.16582 1.17067 1.18837 Alpha virt. eigenvalues -- 1.20486 1.21760 1.22126 1.24524 1.26483 Alpha virt. eigenvalues -- 1.27363 1.28783 1.29386 1.30502 1.30991 Alpha virt. eigenvalues -- 1.31677 1.33675 1.34811 1.36579 1.37231 Alpha virt. eigenvalues -- 1.38903 1.42426 1.44826 1.45835 1.46378 Alpha virt. eigenvalues -- 1.46560 1.49324 1.53641 1.54667 1.55430 Alpha virt. eigenvalues -- 1.59732 1.62430 1.62877 1.64706 1.67307 Alpha virt. eigenvalues -- 1.70393 1.72461 1.72890 1.75694 1.75982 Alpha virt. eigenvalues -- 1.78797 1.79489 1.80481 1.82120 1.83038 Alpha virt. eigenvalues -- 1.85895 1.86526 1.91105 1.91567 1.92479 Alpha virt. eigenvalues -- 1.94881 1.96657 1.97608 1.99753 2.00184 Alpha virt. eigenvalues -- 2.04486 2.05801 2.07960 2.14265 2.15267 Alpha virt. eigenvalues -- 2.18788 2.19438 2.22478 2.25877 2.26308 Alpha virt. eigenvalues -- 2.27669 2.28494 2.31048 2.33461 2.33722 Alpha virt. eigenvalues -- 2.35317 2.35351 2.37107 2.41737 2.43880 Alpha virt. eigenvalues -- 2.49970 2.51781 2.54418 2.59836 2.62869 Alpha virt. eigenvalues -- 2.64323 2.64887 2.65781 2.68393 2.70107 Alpha virt. eigenvalues -- 2.73073 2.76701 2.77541 2.80427 2.81090 Alpha virt. eigenvalues -- 2.81432 2.84432 2.84663 2.88241 2.89803 Alpha virt. eigenvalues -- 2.90240 2.91221 2.97641 3.00271 3.06082 Alpha virt. eigenvalues -- 3.10496 3.10617 3.12870 3.13686 3.16431 Alpha virt. eigenvalues -- 3.18001 3.20016 3.21491 3.22805 3.24312 Alpha virt. eigenvalues -- 3.27157 3.27600 3.28723 3.29567 3.33103 Alpha virt. eigenvalues -- 3.36179 3.36423 3.36814 3.39471 3.43393 Alpha virt. eigenvalues -- 3.44487 3.45501 3.46248 3.48917 3.49479 Alpha virt. eigenvalues -- 3.50079 3.50955 3.52406 3.52982 3.57794 Alpha virt. eigenvalues -- 3.57903 3.58988 3.60846 3.62233 3.62878 Alpha virt. eigenvalues -- 3.63638 3.65289 3.68485 3.72173 3.72756 Alpha virt. eigenvalues -- 3.76913 3.78669 3.79370 3.82584 3.87055 Alpha virt. eigenvalues -- 3.90124 3.91002 3.93350 3.94309 3.96752 Alpha virt. eigenvalues -- 3.97980 4.06210 4.09594 4.19254 4.20401 Alpha virt. eigenvalues -- 4.20867 4.21094 4.28666 4.36156 4.36647 Alpha virt. eigenvalues -- 4.40445 4.50178 4.62674 4.78445 4.82001 Alpha virt. eigenvalues -- 4.97555 5.05043 5.07656 5.07974 5.12935 Alpha virt. eigenvalues -- 5.27811 5.33561 5.43293 5.57206 5.74373 Alpha virt. eigenvalues -- 6.10884 6.19089 6.24097 6.24935 6.40872 Alpha virt. eigenvalues -- 6.42387 6.81981 6.91202 6.98759 7.05293 Alpha virt. eigenvalues -- 7.23833 7.29348 7.55946 7.68733 7.86835 Alpha virt. eigenvalues -- 23.64388 23.92994 23.97063 24.01740 24.07629 Alpha virt. eigenvalues -- 24.08828 24.12409 24.17133 24.24152 35.70824 Alpha virt. eigenvalues -- 48.11589 50.04247 289.76794 289.89730 290.09397 Alpha virt. eigenvalues -- 1020.95632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.171628 -0.237225 -0.558653 -0.012532 0.151405 -0.022983 2 C -0.237225 6.870764 0.235762 -0.567581 0.600380 -0.130960 3 C -0.558653 0.235762 7.980013 0.260698 -1.831963 0.009413 4 C -0.012532 -0.567581 0.260698 6.273233 -0.164989 -0.532918 5 C 0.151405 0.600380 -1.831963 -0.164989 7.454686 0.241514 6 C -0.022983 -0.130960 0.009413 -0.532918 0.241514 6.248332 7 C -0.061984 -0.839205 -0.048763 0.467636 -0.415379 0.266442 8 H -0.002822 -0.095299 0.011428 0.010388 0.020580 -0.025352 9 H -0.002205 0.005153 0.007258 -0.013479 -0.102580 0.476102 10 Br -0.000150 0.024427 -0.027054 0.027686 0.038782 0.036954 11 H -0.006592 -0.006542 -0.010195 0.436357 -0.066372 -0.004871 12 N 0.038269 -0.146491 -0.007133 -0.005690 0.027602 -0.016031 13 C 0.001411 -0.133556 0.052310 -0.015754 -0.153699 0.013945 14 C -0.068807 -0.009066 -0.014917 -0.067651 -0.023997 0.001307 15 H -0.000831 0.001377 -0.008648 0.000953 -0.000250 0.000114 16 H -0.000831 0.001377 -0.008648 0.000953 -0.000250 0.000114 17 H 0.002895 -0.005151 0.029728 -0.004113 -0.000261 -0.000340 18 O -0.004102 0.013168 -0.300712 0.091875 0.059666 0.003130 19 H -0.015319 0.010674 -0.062821 0.013155 -0.002568 0.002773 20 H 0.411235 -0.089735 0.007499 -0.003906 -0.002521 0.024640 21 H 0.399477 -0.022171 -0.007355 0.004236 0.003223 -0.005041 22 H 0.399477 -0.022171 -0.007355 0.004236 0.003223 -0.005041 7 8 9 10 11 12 1 C -0.061984 -0.002822 -0.002205 -0.000150 -0.006592 0.038269 2 C -0.839205 -0.095299 0.005153 0.024427 -0.006542 -0.146491 3 C -0.048763 0.011428 0.007258 -0.027054 -0.010195 -0.007133 4 C 0.467636 0.010388 -0.013479 0.027686 0.436357 -0.005690 5 C -0.415379 0.020580 -0.102580 0.038782 -0.066372 0.027602 6 C 0.266442 -0.025352 0.476102 0.036954 -0.004871 -0.016031 7 C 6.413067 0.418663 -0.025360 0.027717 0.002188 0.051984 8 H 0.418663 0.553659 -0.005251 -0.000588 0.000054 -0.000398 9 H -0.025360 -0.005251 0.534560 -0.006235 0.000087 0.000285 10 Br 0.027717 -0.000588 -0.006235 34.962890 -0.009563 -0.000750 11 H 0.002188 0.000054 0.000087 -0.009563 0.494432 -0.009873 12 N 0.051984 -0.000398 0.000285 -0.000750 -0.009873 6.651108 13 C 0.046244 0.000134 0.000582 -0.005259 0.002243 0.421737 14 C 0.020589 0.000014 0.000077 0.000599 0.004982 -0.071065 15 H 0.000052 0.000000 -0.000000 0.000003 0.000000 0.002023 16 H 0.000052 0.000000 -0.000000 0.000003 0.000000 0.002023 17 H -0.000630 0.000000 -0.000000 -0.000020 0.000019 -0.005230 18 O 0.014439 -0.000009 0.000000 0.002452 -0.005924 0.009911 19 H 0.008076 -0.000067 -0.000002 0.000080 -0.000191 0.373824 20 H 0.021073 0.004918 -0.000066 -0.000023 0.000020 0.000317 21 H -0.014179 0.000214 0.000014 -0.000002 0.000001 0.000817 22 H -0.014179 0.000214 0.000014 -0.000002 0.000001 0.000817 13 14 15 16 17 18 1 C 0.001411 -0.068807 -0.000831 -0.000831 0.002895 -0.004102 2 C -0.133556 -0.009066 0.001377 0.001377 -0.005151 0.013168 3 C 0.052310 -0.014917 -0.008648 -0.008648 0.029728 -0.300712 4 C -0.015754 -0.067651 0.000953 0.000953 -0.004113 0.091875 5 C -0.153699 -0.023997 -0.000250 -0.000250 -0.000261 0.059666 6 C 0.013945 0.001307 0.000114 0.000114 -0.000340 0.003130 7 C 0.046244 0.020589 0.000052 0.000052 -0.000630 0.014439 8 H 0.000134 0.000014 0.000000 0.000000 0.000000 -0.000009 9 H 0.000582 0.000077 -0.000000 -0.000000 -0.000000 0.000000 10 Br -0.005259 0.000599 0.000003 0.000003 -0.000020 0.002452 11 H 0.002243 0.004982 0.000000 0.000000 0.000019 -0.005924 12 N 0.421737 -0.071065 0.002023 0.002023 -0.005230 0.009911 13 C 5.107175 -0.283296 -0.029378 -0.029378 -0.068680 0.383838 14 C -0.283296 5.867260 0.408099 0.408099 0.413114 0.019416 15 H -0.029378 0.408099 0.521400 -0.026345 -0.024003 -0.000403 16 H -0.029378 0.408099 -0.026345 0.521400 -0.024003 -0.000403 17 H -0.068680 0.413114 -0.024003 -0.024003 0.533554 0.005839 18 O 0.383838 0.019416 -0.000403 -0.000403 0.005839 8.273187 19 H -0.033490 0.031042 -0.000672 -0.000672 0.006852 0.006131 20 H -0.000280 0.000769 0.000000 0.000000 -0.000012 0.000014 21 H 0.002574 -0.001056 -0.000025 0.000011 0.000043 -0.000067 22 H 0.002574 -0.001056 0.000011 -0.000025 0.000043 -0.000067 19 20 21 22 1 C -0.015319 0.411235 0.399477 0.399477 2 C 0.010674 -0.089735 -0.022171 -0.022171 3 C -0.062821 0.007499 -0.007355 -0.007355 4 C 0.013155 -0.003906 0.004236 0.004236 5 C -0.002568 -0.002521 0.003223 0.003223 6 C 0.002773 0.024640 -0.005041 -0.005041 7 C 0.008076 0.021073 -0.014179 -0.014179 8 H -0.000067 0.004918 0.000214 0.000214 9 H -0.000002 -0.000066 0.000014 0.000014 10 Br 0.000080 -0.000023 -0.000002 -0.000002 11 H -0.000191 0.000020 0.000001 0.000001 12 N 0.373824 0.000317 0.000817 0.000817 13 C -0.033490 -0.000280 0.002574 0.002574 14 C 0.031042 0.000769 -0.001056 -0.001056 15 H -0.000672 0.000000 -0.000025 0.000011 16 H -0.000672 0.000000 0.000011 -0.000025 17 H 0.006852 -0.000012 0.000043 0.000043 18 O 0.006131 0.000014 -0.000067 -0.000067 19 H 0.411523 -0.000191 0.000684 0.000684 20 H -0.000191 0.524965 -0.019777 -0.019777 21 H 0.000684 -0.019777 0.544836 -0.041555 22 H 0.000684 -0.019777 -0.041555 0.544836 Mulliken charges: 1 1 C -0.580761 2 C 0.542071 3 C 0.300106 4 C -0.202789 5 C 0.163767 6 C -0.581245 7 C -0.338545 8 H 0.109519 9 H 0.131047 10 Br -0.071948 11 H 0.179740 12 N -0.318056 13 C 0.718003 14 C -0.634456 15 H 0.156521 16 H 0.156521 17 H 0.140356 18 O -0.571380 19 H 0.250494 20 H 0.140838 21 H 0.155098 22 H 0.155098 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129726 2 C 0.542071 3 C 0.300106 4 C -0.023049 5 C 0.163767 6 C -0.450198 7 C -0.229026 10 Br -0.071948 12 N -0.067562 13 C 0.718003 14 C -0.181058 18 O -0.571380 Electronic spatial extent (au): = 3604.7792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7872 Y= -7.1217 Z= -0.0000 Tot= 8.0660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3072 YY= -80.5290 ZZ= -86.5462 XY= -8.6232 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4869 YY= -1.7349 ZZ= -7.7520 XY= -8.6232 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1569 YYY= 4.1935 ZZZ= -0.0000 XYY= -31.4294 XXY= -20.0618 XXZ= -0.0000 XZZ= -14.4491 YZZ= 20.0920 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2472.0013 YYYY= -1344.8743 ZZZZ= -111.9171 XXXY= 113.9564 XXXZ= 0.0000 YYYX= 101.1355 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -700.7578 XXZZ= -485.9535 YYZZ= -267.5344 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 54.4059 N-N= 9.215373471726D+02 E-N=-9.111917541248D+03 KE= 3.048434242093D+03 Symmetry A' KE= 2.654435535357D+03 Symmetry A" KE= 3.939987067362D+02 B after Tr= -0.000362 0.000000 0.000148 Rot= 1.000000 -0.000000 -0.000051 0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 Br,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 N,3,B11,4,A10,5,D9,0 C,12,B12,3,A11,4,D10,0 C,13,B13,12,A12,3,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,14,A16,15,D15,0 H,12,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50730478 B2=1.41193667 B3=1.39909237 B4=1.38559916 B5=1.38285573 B6=1.39229226 B7=1.08368901 B8=1.0810325 B9=1.92682257 B10=1.07649176 B11=1.40841948 B12=1.37041984 B13=1.51315803 B14=1.09117685 B15=1.09117685 B16=1.08939457 B17=1.22585387 B18=1.00774428 B19=1.08910653 B20=1.09466881 B21=1.09466881 A1=121.60773911 A2=120.32592335 A3=119.0332231 A4=122.25886615 A5=117.87446523 A6=118.80871692 A7=121.41865237 A8=119.27264593 A9=121.38062397 A10=122.10478286 A11=129.94454679 A12=114.8681939 A13=108.55925859 A14=108.55925859 A15=113.84456439 A16=121.33914583 A17=115.07774231 A18=110.43916426 A19=111.94218756 A20=111.94218756 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=121.61457452 D13=-121.61457452 D14=0. D15=-58.38542548 D16=180. D17=180. D18=-60.42414818 D19=60.42414818 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 0-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) \\C9H10ONBr 5-bromo-2-methylacetanilide H2O\\0,1\C,-0.0006523942,-0.00 00000007,-0.0000301056\C,0.0000057665,-0.0000000005,1.5072745331\C,1.2 028133157,-0.0000000004,2.2467467443\C,1.1721263246,-0.0000000003,3.64 55025326\C,-0.0538141196,-0.0000000003,4.2912231054\C,-1.251827969,-0. 0000000004,3.6005330321\C,-1.2010461491,-0.0000000006,2.2091671803\H,- 2.1309317558,-0.0000000007,1.6526650465\H,-2.200805775,-0.0000000004,4 .1182900988\Br,-0.0770871994,-0.0000000001,6.2179051149\H,2.0963761089 ,-0.0000000002,4.1974054557\N,2.4119847633,-0.0000000004,1.5245626656\ C,3.7061181186,-0.0000000003,1.9754167254\C,4.7586824754,-0.0000000003 ,0.8883309493\H,5.3898357947,0.8809141291,1.0160129719\H,5.3898357948, -0.8809141297,1.0160129721\H,4.3491821509,-0.0000000004,-0.1211689321\ O,4.0148117225,-0.0000000001,3.1617665801\H,2.3106665747,-0.0000000005 ,0.5219245674\H,-1.0213585672,-0.0000000008,-0.3799142199\H,0.50033179 53,0.8830725373,-0.409294731\H,0.5003317955,-0.8830725387,-0.409294730 8\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3053.2795986\RMSD=4.796e-09 \RMSF=1.206e-05\Dipole=-0.5365703,0.,-3.1277351\Quadrupole=-2.2783331, -5.7634498,8.0417829,0.,-5.6460888,0.\PG=CS [SG(C9H6Br1N1O1),X(H4)]\\@ The archive entry for this job was punched. TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 28 minutes 51.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 50.5 seconds. File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 16:32:47 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/385175/Gau-273750.chk" ----------------------------------------- C9H10ONBr 5-bromo-2-methylacetanilide H2O ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0006523942,-0.0000000007,-0.0000301056 C,0,0.0000057665,-0.0000000005,1.5072745331 C,0,1.2028133157,-0.0000000004,2.2467467443 C,0,1.1721263246,-0.0000000003,3.6455025326 C,0,-0.0538141196,-0.0000000003,4.2912231054 C,0,-1.251827969,-0.0000000004,3.6005330321 C,0,-1.2010461491,-0.0000000006,2.2091671803 H,0,-2.1309317558,-0.0000000007,1.6526650465 H,0,-2.200805775,-0.0000000004,4.1182900988 Br,0,-0.0770871994,-0.0000000001,6.2179051149 H,0,2.0963761089,-0.0000000002,4.1974054557 N,0,2.4119847633,-0.0000000004,1.5245626656 C,0,3.7061181186,-0.0000000003,1.9754167254 C,0,4.7586824754,-0.0000000003,0.8883309493 H,0,5.3898357947,0.8809141291,1.0160129719 H,0,5.3898357948,-0.8809141297,1.0160129721 H,0,4.3491821509,-0.0000000004,-0.1211689321 O,0,4.0148117225,-0.0000000001,3.1617665801 H,0,2.3106665747,-0.0000000005,0.5219245674 H,0,-1.0213585672,-0.0000000008,-0.3799142199 H,0,0.5003317953,0.8830725373,-0.409294731 H,0,0.5003317955,-0.8830725387,-0.4092947308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4119 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3991 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4084 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3856 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0765 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.9268 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3923 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.081 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3704 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0077 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5132 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.2259 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0912 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.4392 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.9422 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.9422 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.368 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.368 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.5501 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6077 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.2769 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1153 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3259 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 117.5693 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 122.1048 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0332 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.5862 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.3806 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.2589 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.4685 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.2726 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.8745 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.4187 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.7069 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.3922 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.7991 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.8087 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 129.9445 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 115.0777 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 114.9777 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 114.8682 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 123.7927 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 121.3391 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.5593 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 108.5593 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 113.8446 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.6672 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 109.0175 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.0175 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -60.4241 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 119.5759 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 60.4241 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -119.5759 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,13) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,19) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(3,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D36 D(3,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D37 D(19,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(19,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 121.6146 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -121.6146 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) 0.0 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) -58.3854 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 58.3854 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) 180.0 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 -0.000652 -0.000000 -0.000030 2 6 0 0.000006 -0.000000 1.507275 3 6 0 1.202813 -0.000000 2.246747 4 6 0 1.172126 -0.000000 3.645503 5 6 0 -0.053814 -0.000000 4.291223 6 6 0 -1.251828 -0.000000 3.600533 7 6 0 -1.201046 -0.000000 2.209167 8 1 0 -2.130932 -0.000000 1.652665 9 1 0 -2.200806 -0.000000 4.118290 10 35 0 -0.077087 -0.000000 6.217905 11 1 0 2.096376 -0.000000 4.197405 12 7 0 2.411985 -0.000000 1.524563 13 6 0 3.706118 -0.000000 1.975417 14 6 0 4.758682 -0.000000 0.888331 15 1 0 5.389836 0.880914 1.016013 16 1 0 5.389836 -0.880914 1.016013 17 1 0 4.349182 -0.000000 -0.121169 18 8 0 4.014812 -0.000000 3.161767 19 1 0 2.310667 -0.000000 0.521925 20 1 0 -1.021359 -0.000000 -0.379914 21 1 0 0.500332 0.883073 -0.409295 22 1 0 0.500332 -0.883073 -0.409295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507305 0.000000 3 C 2.548791 1.411937 0.000000 4 C 3.829532 2.438419 1.399092 0.000000 5 C 4.291582 2.784469 2.399791 1.385599 0.000000 6 C 3.811757 2.439020 2.803213 2.424371 1.382856 7 C 2.514259 1.391107 2.404153 2.773988 2.377204 8 H 2.696199 2.135892 3.386265 3.857667 3.358036 9 H 4.669179 3.414817 3.884237 3.405906 2.153945 10 Br 6.218405 4.711261 4.172319 2.859683 1.926823 11 H 4.692120 3.410509 2.145582 1.076492 2.152236 12 N 2.853980 2.412041 1.408419 2.456753 3.706019 13 C 4.200302 3.735562 2.517966 3.034848 4.415886 14 C 4.841534 4.798760 3.806507 4.523868 5.894048 15 H 5.555692 5.483395 4.452176 5.047702 6.413761 16 H 5.555692 5.483395 4.452176 5.047702 6.413761 17 H 4.351521 4.644046 3.937850 4.927626 6.233424 18 O 5.110862 4.342351 2.957126 2.883550 4.222486 19 H 2.369521 2.511985 2.049964 3.324607 4.449537 20 H 1.089107 2.145849 3.441844 4.584251 4.770290 21 H 1.094669 2.168728 2.885802 4.203868 4.814744 22 H 1.094669 2.168728 2.885802 4.203868 4.814744 6 7 8 9 10 6 C 0.000000 7 C 1.392292 0.000000 8 H 2.137057 1.083689 0.000000 9 H 1.081032 2.155057 2.466615 0.000000 10 Br 2.868911 4.163324 5.005966 2.986396 0.000000 11 H 3.400989 3.850466 4.934150 4.297910 2.967551 12 N 4.211078 3.677319 4.544722 5.291999 5.312527 13 C 5.217493 4.912728 5.845966 6.283602 5.684307 14 C 6.594109 6.104341 6.931882 7.672491 7.196459 15 H 7.181048 6.755690 7.598900 8.247301 7.597561 16 H 7.181048 6.755690 7.598900 8.247301 7.597561 17 H 6.724759 6.019593 6.718509 7.802266 7.731476 18 O 5.284885 5.302133 6.328313 6.288787 5.107213 19 H 4.708418 3.896013 4.583271 5.769508 6.176209 20 H 3.987114 2.595309 2.315714 4.650262 6.665048 21 H 4.464146 3.245127 3.457607 5.345558 6.710664 22 H 4.464146 3.245127 3.457607 5.345558 6.710664 11 12 13 14 15 11 H 0.000000 12 N 2.691412 0.000000 13 C 2.743812 1.370420 0.000000 14 C 4.247099 2.431415 1.513158 0.000000 15 H 4.663062 3.146781 2.128702 1.091177 0.000000 16 H 4.663062 3.146781 2.128702 1.091177 1.761828 17 H 4.870854 2.541882 2.192989 1.089395 1.775430 18 O 2.180125 2.291177 1.225854 2.392040 2.696472 19 H 3.681722 1.007744 2.014925 2.475285 3.240589 20 H 5.538242 3.926179 5.281725 5.917543 6.620275 21 H 4.954681 2.859028 4.091911 4.538414 5.093011 22 H 4.954681 2.859028 4.091911 4.538414 5.389842 16 17 18 19 20 16 H 0.000000 17 H 1.775430 0.000000 18 O 2.696472 3.299920 0.000000 19 H 3.240589 2.137549 3.142113 0.000000 20 H 6.620275 5.376770 6.156827 3.451913 0.000000 21 H 5.389842 3.959354 5.087619 2.219076 1.759608 22 H 5.093011 3.959354 5.087619 2.219076 1.759608 21 22 21 H 0.000000 22 H 1.766145 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 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 1.303793 -3.283442 0.000000 2 6 0 0.381768 -2.091034 0.000000 3 6 0 0.880377 -0.770067 0.000000 4 6 0 0.000000 0.317314 0.000000 5 6 0 -1.364710 0.077625 -0.000000 6 6 0 -1.889385 -1.201831 -0.000000 7 6 0 -0.997640 -2.271068 -0.000000 8 1 0 -1.392404 -3.280297 -0.000000 9 1 0 -2.956748 -1.373200 -0.000000 10 35 0 -2.562341 1.587037 -0.000000 11 1 0 0.393122 1.319456 0.000000 12 7 0 2.278625 -0.601110 0.000000 13 6 0 3.026105 0.547509 0.000000 14 6 0 4.523844 0.332043 0.000000 15 1 0 4.944824 0.819314 -0.880914 16 1 0 4.944824 0.819314 0.880914 17 1 0 4.817868 -0.716924 0.000000 18 8 0 2.544120 1.674632 0.000000 19 1 0 2.812166 -1.456027 0.000000 20 1 0 0.729108 -4.208585 0.000000 21 1 0 1.950472 -3.300469 -0.883073 22 1 0 1.950472 -3.300469 0.883073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0157500 0.3779067 0.2763775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 314 symmetry adapted cartesian basis functions of A' symmetry. There are 122 symmetry adapted cartesian basis functions of A" symmetry. There are 288 symmetry adapted basis functions of A' symmetry. There are 122 symmetry adapted basis functions of A" symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 921.5373471726 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 22. 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= 410 RedAO= T EigKep= 2.21D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.59D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385175/Gau-273750.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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 928 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 934 340. Error on total polarization charges = 0.01935 SCF Done: E(RB3LYP) = -3053.27959863 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 408 NBasis= 410 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 408 NOA= 57 NOB= 57 NVA= 351 NVB= 351 **** Warning!!: The largest alpha MO coefficient is 0.11616491D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5373331937. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 3.18D-14 1.59D-09 XBig12= 2.01D+02 7.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.18D-14 1.59D-09 XBig12= 3.99D+01 1.55D+00. 63 vectors produced by pass 2 Test12= 3.18D-14 1.59D-09 XBig12= 5.82D-01 1.11D-01. 63 vectors produced by pass 3 Test12= 3.18D-14 1.59D-09 XBig12= 4.84D-03 9.91D-03. 63 vectors produced by pass 4 Test12= 3.18D-14 1.59D-09 XBig12= 2.35D-05 5.24D-04. 60 vectors produced by pass 5 Test12= 3.18D-14 1.59D-09 XBig12= 4.78D-08 2.24D-05. 26 vectors produced by pass 6 Test12= 3.18D-14 1.59D-09 XBig12= 8.02D-11 9.51D-07. 3 vectors produced by pass 7 Test12= 3.18D-14 1.59D-09 XBig12= 1.27D-13 4.50D-08. InvSVY: IOpt=1 It= 1 EMax= 8.45D-15 Solved reduced A of dimension 404 with 63 vectors. Isotropic polarizability for W= 0.000000 197.91 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82427 -62.47850 -56.29827 -56.29447 -56.29437 Alpha occ. eigenvalues -- -19.10895 -14.36797 -10.29459 -10.23795 -10.23720 Alpha occ. eigenvalues -- -10.19860 -10.18738 -10.18705 -10.18677 -10.17918 Alpha occ. eigenvalues -- -10.17763 -8.69692 -6.52775 -6.51562 -6.51533 Alpha occ. eigenvalues -- -2.63817 -2.63461 -2.63446 -2.62476 -2.62473 Alpha occ. eigenvalues -- -1.05982 -0.96176 -0.88202 -0.82181 -0.77837 Alpha occ. eigenvalues -- -0.76682 -0.73844 -0.69096 -0.65441 -0.60938 Alpha occ. eigenvalues -- -0.58870 -0.53674 -0.50158 -0.49927 -0.47612 Alpha occ. eigenvalues -- -0.46913 -0.44557 -0.43857 -0.43001 -0.41813 Alpha occ. eigenvalues -- -0.41163 -0.40703 -0.40139 -0.38073 -0.37426 Alpha occ. eigenvalues -- -0.36175 -0.33817 -0.30888 -0.30053 -0.27741 Alpha occ. eigenvalues -- -0.25881 -0.23834 Alpha virt. eigenvalues -- -0.04019 -0.02842 -0.02073 -0.00421 0.00774 Alpha virt. eigenvalues -- 0.01779 0.01898 0.03227 0.03882 0.04025 Alpha virt. eigenvalues -- 0.04304 0.05070 0.05222 0.05942 0.06097 Alpha virt. eigenvalues -- 0.06879 0.07960 0.08479 0.08508 0.08793 Alpha virt. eigenvalues -- 0.09245 0.10128 0.11171 0.11368 0.11690 Alpha virt. eigenvalues -- 0.12967 0.13056 0.13423 0.14387 0.14726 Alpha virt. eigenvalues -- 0.15294 0.15569 0.16071 0.16581 0.16988 Alpha virt. eigenvalues -- 0.17732 0.18347 0.18595 0.19220 0.20063 Alpha virt. eigenvalues -- 0.20375 0.20395 0.20677 0.21595 0.21879 Alpha virt. eigenvalues -- 0.22319 0.23079 0.24144 0.24572 0.24775 Alpha virt. eigenvalues -- 0.25188 0.25551 0.25839 0.26618 0.26976 Alpha virt. eigenvalues -- 0.27285 0.27937 0.28517 0.29047 0.29645 Alpha virt. eigenvalues -- 0.30854 0.32355 0.32916 0.33769 0.33957 Alpha virt. eigenvalues -- 0.34508 0.35529 0.35713 0.36545 0.37527 Alpha virt. eigenvalues -- 0.40435 0.40846 0.42724 0.42993 0.44401 Alpha virt. eigenvalues -- 0.44590 0.44905 0.45701 0.47282 0.47804 Alpha virt. eigenvalues -- 0.48607 0.50093 0.50889 0.52789 0.53182 Alpha virt. eigenvalues -- 0.53403 0.54072 0.54104 0.54627 0.55935 Alpha virt. eigenvalues -- 0.57660 0.57795 0.58881 0.59445 0.60129 Alpha virt. eigenvalues -- 0.60341 0.61362 0.61944 0.62304 0.62526 Alpha virt. eigenvalues -- 0.63211 0.65239 0.66149 0.66410 0.67927 Alpha virt. eigenvalues -- 0.68263 0.69000 0.70345 0.70724 0.70794 Alpha virt. eigenvalues -- 0.71587 0.73850 0.75163 0.75335 0.75736 Alpha virt. eigenvalues -- 0.76738 0.78142 0.78855 0.79243 0.79414 Alpha virt. eigenvalues -- 0.81564 0.82329 0.83236 0.85124 0.85225 Alpha virt. eigenvalues -- 0.86259 0.87028 0.88430 0.88866 0.92733 Alpha virt. eigenvalues -- 0.93713 0.94070 0.95561 0.96603 0.98699 Alpha virt. eigenvalues -- 1.00268 1.00858 1.03511 1.05010 1.06980 Alpha virt. eigenvalues -- 1.08293 1.10922 1.11207 1.11655 1.13792 Alpha virt. eigenvalues -- 1.14649 1.16258 1.16582 1.17067 1.18837 Alpha virt. eigenvalues -- 1.20486 1.21760 1.22126 1.24524 1.26483 Alpha virt. eigenvalues -- 1.27363 1.28783 1.29386 1.30502 1.30991 Alpha virt. eigenvalues -- 1.31677 1.33675 1.34811 1.36579 1.37231 Alpha virt. eigenvalues -- 1.38903 1.42426 1.44826 1.45835 1.46378 Alpha virt. eigenvalues -- 1.46560 1.49324 1.53641 1.54667 1.55430 Alpha virt. eigenvalues -- 1.59732 1.62430 1.62877 1.64706 1.67307 Alpha virt. eigenvalues -- 1.70393 1.72461 1.72890 1.75694 1.75982 Alpha virt. eigenvalues -- 1.78797 1.79489 1.80481 1.82120 1.83038 Alpha virt. eigenvalues -- 1.85895 1.86526 1.91105 1.91567 1.92479 Alpha virt. eigenvalues -- 1.94881 1.96657 1.97608 1.99753 2.00184 Alpha virt. eigenvalues -- 2.04486 2.05801 2.07960 2.14265 2.15267 Alpha virt. eigenvalues -- 2.18788 2.19438 2.22478 2.25877 2.26308 Alpha virt. eigenvalues -- 2.27669 2.28494 2.31048 2.33461 2.33722 Alpha virt. eigenvalues -- 2.35317 2.35351 2.37107 2.41737 2.43880 Alpha virt. eigenvalues -- 2.49970 2.51781 2.54418 2.59836 2.62869 Alpha virt. eigenvalues -- 2.64323 2.64887 2.65781 2.68393 2.70107 Alpha virt. eigenvalues -- 2.73073 2.76701 2.77541 2.80427 2.81090 Alpha virt. eigenvalues -- 2.81432 2.84432 2.84663 2.88241 2.89803 Alpha virt. eigenvalues -- 2.90240 2.91221 2.97641 3.00271 3.06082 Alpha virt. eigenvalues -- 3.10496 3.10617 3.12870 3.13686 3.16431 Alpha virt. eigenvalues -- 3.18001 3.20016 3.21491 3.22805 3.24312 Alpha virt. eigenvalues -- 3.27157 3.27600 3.28723 3.29567 3.33103 Alpha virt. eigenvalues -- 3.36179 3.36423 3.36814 3.39471 3.43393 Alpha virt. eigenvalues -- 3.44487 3.45501 3.46248 3.48917 3.49479 Alpha virt. eigenvalues -- 3.50079 3.50955 3.52406 3.52982 3.57794 Alpha virt. eigenvalues -- 3.57903 3.58988 3.60846 3.62233 3.62878 Alpha virt. eigenvalues -- 3.63638 3.65289 3.68485 3.72173 3.72756 Alpha virt. eigenvalues -- 3.76913 3.78669 3.79370 3.82584 3.87055 Alpha virt. eigenvalues -- 3.90124 3.91002 3.93350 3.94309 3.96752 Alpha virt. eigenvalues -- 3.97980 4.06210 4.09594 4.19254 4.20401 Alpha virt. eigenvalues -- 4.20867 4.21094 4.28666 4.36156 4.36647 Alpha virt. eigenvalues -- 4.40445 4.50178 4.62674 4.78445 4.82001 Alpha virt. eigenvalues -- 4.97555 5.05043 5.07656 5.07974 5.12935 Alpha virt. eigenvalues -- 5.27811 5.33561 5.43293 5.57206 5.74373 Alpha virt. eigenvalues -- 6.10884 6.19089 6.24097 6.24935 6.40872 Alpha virt. eigenvalues -- 6.42387 6.81981 6.91202 6.98759 7.05293 Alpha virt. eigenvalues -- 7.23833 7.29348 7.55946 7.68733 7.86835 Alpha virt. eigenvalues -- 23.64388 23.92994 23.97063 24.01740 24.07629 Alpha virt. eigenvalues -- 24.08828 24.12409 24.17133 24.24152 35.70824 Alpha virt. eigenvalues -- 48.11589 50.04247 289.76794 289.89730 290.09397 Alpha virt. eigenvalues -- 1020.95632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.171628 -0.237225 -0.558653 -0.012532 0.151405 -0.022983 2 C -0.237225 6.870764 0.235762 -0.567581 0.600380 -0.130960 3 C -0.558653 0.235762 7.980013 0.260698 -1.831963 0.009413 4 C -0.012532 -0.567581 0.260698 6.273233 -0.164989 -0.532918 5 C 0.151405 0.600380 -1.831963 -0.164989 7.454688 0.241514 6 C -0.022983 -0.130960 0.009413 -0.532918 0.241514 6.248333 7 C -0.061984 -0.839205 -0.048763 0.467636 -0.415379 0.266442 8 H -0.002822 -0.095299 0.011428 0.010388 0.020580 -0.025352 9 H -0.002205 0.005153 0.007258 -0.013479 -0.102580 0.476102 10 Br -0.000150 0.024427 -0.027054 0.027686 0.038782 0.036954 11 H -0.006592 -0.006542 -0.010195 0.436357 -0.066372 -0.004871 12 N 0.038269 -0.146491 -0.007133 -0.005690 0.027602 -0.016031 13 C 0.001411 -0.133556 0.052311 -0.015754 -0.153699 0.013945 14 C -0.068807 -0.009066 -0.014917 -0.067651 -0.023997 0.001307 15 H -0.000831 0.001377 -0.008648 0.000953 -0.000250 0.000114 16 H -0.000831 0.001377 -0.008648 0.000953 -0.000250 0.000114 17 H 0.002895 -0.005151 0.029728 -0.004113 -0.000261 -0.000340 18 O -0.004102 0.013168 -0.300712 0.091875 0.059666 0.003130 19 H -0.015319 0.010674 -0.062821 0.013155 -0.002568 0.002773 20 H 0.411235 -0.089735 0.007499 -0.003906 -0.002521 0.024640 21 H 0.399477 -0.022171 -0.007355 0.004236 0.003223 -0.005041 22 H 0.399477 -0.022171 -0.007355 0.004236 0.003223 -0.005041 7 8 9 10 11 12 1 C -0.061984 -0.002822 -0.002205 -0.000150 -0.006592 0.038269 2 C -0.839205 -0.095299 0.005153 0.024427 -0.006542 -0.146491 3 C -0.048763 0.011428 0.007258 -0.027054 -0.010195 -0.007133 4 C 0.467636 0.010388 -0.013479 0.027686 0.436357 -0.005690 5 C -0.415379 0.020580 -0.102580 0.038782 -0.066372 0.027602 6 C 0.266442 -0.025352 0.476102 0.036954 -0.004871 -0.016031 7 C 6.413067 0.418663 -0.025360 0.027717 0.002188 0.051984 8 H 0.418663 0.553659 -0.005251 -0.000588 0.000054 -0.000398 9 H -0.025360 -0.005251 0.534560 -0.006235 0.000087 0.000285 10 Br 0.027717 -0.000588 -0.006235 34.962889 -0.009563 -0.000750 11 H 0.002188 0.000054 0.000087 -0.009563 0.494432 -0.009873 12 N 0.051984 -0.000398 0.000285 -0.000750 -0.009873 6.651107 13 C 0.046244 0.000134 0.000582 -0.005259 0.002243 0.421737 14 C 0.020589 0.000014 0.000077 0.000599 0.004982 -0.071065 15 H 0.000052 0.000000 -0.000000 0.000003 0.000000 0.002023 16 H 0.000052 0.000000 -0.000000 0.000003 0.000000 0.002023 17 H -0.000630 0.000000 -0.000000 -0.000020 0.000019 -0.005230 18 O 0.014439 -0.000009 0.000000 0.002452 -0.005924 0.009911 19 H 0.008076 -0.000067 -0.000002 0.000080 -0.000191 0.373824 20 H 0.021073 0.004918 -0.000066 -0.000023 0.000020 0.000317 21 H -0.014179 0.000214 0.000014 -0.000002 0.000001 0.000817 22 H -0.014179 0.000214 0.000014 -0.000002 0.000001 0.000817 13 14 15 16 17 18 1 C 0.001411 -0.068807 -0.000831 -0.000831 0.002895 -0.004102 2 C -0.133556 -0.009066 0.001377 0.001377 -0.005151 0.013168 3 C 0.052311 -0.014917 -0.008648 -0.008648 0.029728 -0.300712 4 C -0.015754 -0.067651 0.000953 0.000953 -0.004113 0.091875 5 C -0.153699 -0.023997 -0.000250 -0.000250 -0.000261 0.059666 6 C 0.013945 0.001307 0.000114 0.000114 -0.000340 0.003130 7 C 0.046244 0.020589 0.000052 0.000052 -0.000630 0.014439 8 H 0.000134 0.000014 0.000000 0.000000 0.000000 -0.000009 9 H 0.000582 0.000077 -0.000000 -0.000000 -0.000000 0.000000 10 Br -0.005259 0.000599 0.000003 0.000003 -0.000020 0.002452 11 H 0.002243 0.004982 0.000000 0.000000 0.000019 -0.005924 12 N 0.421737 -0.071065 0.002023 0.002023 -0.005230 0.009911 13 C 5.107175 -0.283296 -0.029378 -0.029378 -0.068680 0.383838 14 C -0.283296 5.867260 0.408099 0.408099 0.413114 0.019416 15 H -0.029378 0.408099 0.521400 -0.026345 -0.024003 -0.000403 16 H -0.029378 0.408099 -0.026345 0.521400 -0.024003 -0.000403 17 H -0.068680 0.413114 -0.024003 -0.024003 0.533554 0.005839 18 O 0.383838 0.019416 -0.000403 -0.000403 0.005839 8.273188 19 H -0.033490 0.031042 -0.000672 -0.000672 0.006852 0.006131 20 H -0.000280 0.000769 0.000000 0.000000 -0.000012 0.000014 21 H 0.002574 -0.001056 -0.000025 0.000011 0.000043 -0.000067 22 H 0.002574 -0.001056 0.000011 -0.000025 0.000043 -0.000067 19 20 21 22 1 C -0.015319 0.411235 0.399477 0.399477 2 C 0.010674 -0.089735 -0.022171 -0.022171 3 C -0.062821 0.007499 -0.007355 -0.007355 4 C 0.013155 -0.003906 0.004236 0.004236 5 C -0.002568 -0.002521 0.003223 0.003223 6 C 0.002773 0.024640 -0.005041 -0.005041 7 C 0.008076 0.021073 -0.014179 -0.014179 8 H -0.000067 0.004918 0.000214 0.000214 9 H -0.000002 -0.000066 0.000014 0.000014 10 Br 0.000080 -0.000023 -0.000002 -0.000002 11 H -0.000191 0.000020 0.000001 0.000001 12 N 0.373824 0.000317 0.000817 0.000817 13 C -0.033490 -0.000280 0.002574 0.002574 14 C 0.031042 0.000769 -0.001056 -0.001056 15 H -0.000672 0.000000 -0.000025 0.000011 16 H -0.000672 0.000000 0.000011 -0.000025 17 H 0.006852 -0.000012 0.000043 0.000043 18 O 0.006131 0.000014 -0.000067 -0.000067 19 H 0.411523 -0.000191 0.000684 0.000684 20 H -0.000191 0.524965 -0.019777 -0.019777 21 H 0.000684 -0.019777 0.544836 -0.041555 22 H 0.000684 -0.019777 -0.041555 0.544836 Mulliken charges: 1 1 C -0.580761 2 C 0.542071 3 C 0.300107 4 C -0.202789 5 C 0.163766 6 C -0.581245 7 C -0.338545 8 H 0.109519 9 H 0.131047 10 Br -0.071947 11 H 0.179740 12 N -0.318056 13 C 0.718004 14 C -0.634456 15 H 0.156521 16 H 0.156521 17 H 0.140356 18 O -0.571381 19 H 0.250494 20 H 0.140838 21 H 0.155098 22 H 0.155098 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129726 2 C 0.542071 3 C 0.300107 4 C -0.023049 5 C 0.163766 6 C -0.450198 7 C -0.229026 10 Br -0.071947 12 N -0.067562 13 C 0.718004 14 C -0.181058 18 O -0.571381 APT charges: 1 1 C 0.066120 2 C -0.053509 3 C 0.624455 4 C -0.341451 5 C 0.573125 6 C -0.302613 7 C 0.040906 8 H 0.033536 9 H 0.081496 10 Br -0.358404 11 H 0.173625 12 N -1.219611 13 C 1.580681 14 C -0.102352 15 H 0.020871 16 H 0.020871 17 H 0.001364 18 O -1.060855 19 H 0.262499 20 H 0.004365 21 H -0.022559 22 H -0.022559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025367 2 C -0.053509 3 C 0.624455 4 C -0.167826 5 C 0.573125 6 C -0.221117 7 C 0.074442 10 Br -0.358404 12 N -0.957112 13 C 1.580681 14 C -0.059247 18 O -1.060855 Electronic spatial extent (au): = 3604.7792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7872 Y= -7.1217 Z= -0.0000 Tot= 8.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3072 YY= -80.5290 ZZ= -86.5462 XY= -8.6232 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4869 YY= -1.7349 ZZ= -7.7520 XY= -8.6232 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1569 YYY= 4.1935 ZZZ= -0.0000 XYY= -31.4295 XXY= -20.0618 XXZ= -0.0000 XZZ= -14.4491 YZZ= 20.0920 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2472.0015 YYYY= -1344.8744 ZZZZ= -111.9171 XXXY= 113.9563 XXXZ= -0.0000 YYYX= 101.1355 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -700.7579 XXZZ= -485.9535 YYZZ= -267.5344 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 54.4059 N-N= 9.215373471726D+02 E-N=-9.111917538334D+03 KE= 3.048434240968D+03 Symmetry A' KE= 2.654435534423D+03 Symmetry A" KE= 3.939987065453D+02 Exact polarizability: 248.491 -8.505 227.671 0.000 0.000 117.574 Approx polarizability: 262.295 -6.500 258.415 -0.000 0.000 136.697 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 --- -3.1270 -0.0081 0.0044 0.0049 5.0844 8.7044 Low frequencies --- 29.2427 56.8733 98.4432 Diagonal vibrational polarizability: 33.8051824 18.8096064 595.0796506 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 -- 29.1819 56.8551 98.3994 Red. masses -- 5.3394 1.3070 2.1340 Frc consts -- 0.0027 0.0025 0.0122 IR Inten -- 17.8726 1.4052 0.7691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 0.00 0.00 -0.00 0.00 0.00 -0.09 2 6 0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.03 3 6 0.00 -0.00 -0.06 -0.00 0.00 -0.04 0.00 0.00 -0.10 4 6 0.00 0.00 -0.08 -0.00 0.00 -0.05 0.00 0.00 -0.11 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.10 -0.00 0.00 0.05 0.00 0.00 0.14 7 6 0.00 0.00 0.11 -0.00 0.00 0.05 0.00 0.00 0.10 8 1 -0.00 0.00 0.18 -0.00 0.00 0.08 0.00 0.00 0.18 9 1 -0.00 0.00 0.16 0.00 -0.00 0.09 0.00 0.00 0.25 10 35 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 -0.15 -0.00 0.00 -0.09 0.00 0.00 -0.19 12 7 0.00 -0.00 -0.18 -0.00 0.00 -0.07 0.00 0.00 -0.11 13 6 -0.00 -0.00 0.05 0.00 0.00 -0.02 0.00 -0.00 0.02 14 6 0.00 0.00 -0.22 0.00 -0.00 0.10 0.00 -0.00 0.17 15 1 -0.14 0.12 -0.23 0.14 0.45 0.42 0.03 -0.40 -0.04 16 1 0.14 -0.12 -0.23 -0.14 -0.45 0.42 -0.03 0.40 -0.04 17 1 0.00 0.00 -0.41 -0.00 -0.00 -0.37 -0.00 -0.00 0.64 18 8 -0.00 -0.00 0.44 0.00 0.00 -0.03 0.00 0.00 -0.01 19 1 0.00 -0.00 -0.44 -0.00 0.00 -0.07 -0.00 -0.00 -0.05 20 1 -0.00 0.00 0.20 0.00 0.00 0.04 0.00 0.00 -0.07 21 1 -0.10 -0.09 -0.02 -0.02 -0.02 -0.02 -0.05 0.01 -0.12 22 1 0.10 0.09 -0.02 0.02 0.02 -0.02 0.05 -0.01 -0.12 4 5 6 A" A' A" Frequencies -- 103.9622 106.4379 206.4832 Red. masses -- 4.1580 8.0174 1.0880 Frc consts -- 0.0265 0.0535 0.0273 IR Inten -- 0.4703 3.5369 0.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 -0.04 -0.12 0.00 -0.00 -0.00 -0.01 2 6 0.00 0.00 -0.01 -0.04 -0.11 -0.00 -0.00 -0.00 0.02 3 6 0.00 0.00 -0.13 -0.03 -0.11 -0.00 0.00 -0.00 0.02 4 6 0.00 0.00 -0.20 -0.02 -0.12 -0.00 0.00 -0.00 0.06 5 6 0.00 0.00 -0.18 -0.02 -0.09 -0.00 0.00 0.00 0.01 6 6 0.00 0.00 -0.19 -0.04 -0.08 -0.00 -0.00 0.00 -0.04 7 6 0.00 0.00 -0.11 -0.04 -0.09 -0.00 -0.00 0.00 -0.01 8 1 0.00 0.00 -0.06 -0.05 -0.08 -0.00 -0.00 0.00 -0.02 9 1 0.00 0.00 -0.21 -0.04 -0.07 -0.00 -0.00 0.00 -0.08 10 35 -0.00 -0.00 0.08 0.17 0.05 0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.22 -0.02 -0.13 -0.00 0.00 -0.00 0.08 12 7 0.00 0.00 -0.10 -0.04 -0.03 -0.00 0.00 0.00 -0.02 13 6 0.00 -0.00 -0.01 -0.19 0.08 -0.00 0.00 0.00 -0.01 14 6 0.00 -0.00 0.06 -0.16 0.31 0.00 0.00 0.00 0.02 15 1 0.02 -0.13 -0.01 -0.24 0.38 0.00 0.02 -0.03 0.01 16 1 -0.02 0.13 -0.01 -0.24 0.38 -0.00 -0.02 0.03 0.01 17 1 -0.00 -0.00 0.22 0.00 0.35 0.00 0.00 0.00 0.07 18 8 0.00 -0.00 0.01 -0.34 0.01 0.00 0.00 0.00 -0.01 19 1 -0.00 -0.00 -0.08 0.05 0.03 -0.00 0.00 0.00 -0.07 20 1 0.00 0.00 0.45 -0.04 -0.12 0.00 -0.00 -0.00 0.56 21 1 0.08 -0.19 0.37 -0.04 -0.11 0.00 -0.41 -0.27 -0.30 22 1 -0.08 0.19 0.37 -0.04 -0.11 -0.00 0.41 0.27 -0.30 7 8 9 A' A" A' Frequencies -- 226.3413 237.9836 269.3215 Red. masses -- 3.9644 3.9349 7.5773 Frc consts -- 0.1197 0.1313 0.3238 IR Inten -- 4.2142 0.0325 7.2678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.16 0.00 -0.00 -0.00 -0.11 0.33 0.04 0.00 2 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.05 0.13 -0.09 0.00 3 6 0.10 -0.04 -0.00 0.00 -0.00 0.01 0.05 -0.07 -0.00 4 6 0.14 0.02 0.00 0.00 0.00 -0.29 0.03 -0.06 -0.00 5 6 0.12 0.10 0.00 0.00 0.00 -0.22 0.00 -0.01 -0.00 6 6 0.06 0.13 0.00 0.00 0.00 0.01 0.10 -0.07 -0.00 7 6 -0.02 0.09 -0.00 -0.00 0.00 0.09 0.13 -0.08 -0.00 8 1 -0.08 0.12 -0.00 -0.00 0.00 0.20 0.12 -0.08 0.00 9 1 0.05 0.20 0.00 0.00 0.00 0.15 0.11 -0.15 -0.00 10 35 -0.06 -0.02 -0.00 -0.00 -0.00 0.03 -0.11 0.15 0.00 11 1 0.20 -0.01 0.00 0.00 0.00 -0.38 0.05 -0.07 -0.00 12 7 0.12 -0.09 -0.00 0.00 -0.00 0.28 0.05 -0.16 0.00 13 6 0.06 -0.03 -0.00 0.00 -0.00 0.08 -0.02 -0.16 0.00 14 6 0.09 0.20 0.00 0.00 0.00 -0.07 0.00 0.02 0.00 15 1 -0.00 0.28 0.00 -0.11 0.11 -0.06 -0.06 0.07 0.00 16 1 -0.00 0.28 -0.00 0.11 -0.11 -0.06 -0.06 0.07 -0.00 17 1 0.28 0.25 0.00 0.00 0.00 -0.24 0.12 0.05 0.00 18 8 -0.06 -0.08 -0.00 -0.00 -0.00 -0.01 -0.17 -0.23 -0.00 19 1 0.13 -0.09 -0.00 0.00 -0.00 0.33 0.04 -0.17 0.00 20 1 -0.35 -0.06 -0.00 -0.00 -0.00 0.09 0.50 -0.06 0.00 21 1 -0.19 -0.27 0.00 -0.26 -0.02 -0.30 0.33 0.16 -0.00 22 1 -0.19 -0.27 -0.00 0.26 0.02 -0.30 0.33 0.16 0.00 10 11 12 A' A" A' Frequencies -- 299.0013 319.6054 359.0134 Red. masses -- 6.9227 3.8079 3.9672 Frc consts -- 0.3646 0.2292 0.3013 IR Inten -- 2.8234 1.0468 1.8954 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.29 -0.00 0.00 -0.00 -0.09 -0.02 0.17 0.00 2 6 -0.06 0.16 0.00 0.00 -0.00 0.29 -0.10 0.07 0.00 3 6 -0.02 0.11 -0.00 0.00 -0.00 0.13 -0.03 0.05 -0.00 4 6 0.09 0.18 -0.00 0.00 0.00 0.05 -0.12 -0.02 -0.00 5 6 0.11 0.13 0.00 0.00 0.00 -0.17 -0.13 -0.09 -0.00 6 6 0.04 0.18 0.00 0.00 0.00 -0.23 -0.16 -0.08 -0.00 7 6 -0.04 0.14 -0.00 -0.00 0.00 0.18 -0.10 -0.03 0.00 8 1 -0.06 0.15 -0.00 -0.00 0.00 0.22 -0.01 -0.06 0.00 9 1 0.03 0.27 -0.00 0.00 0.00 -0.46 -0.16 -0.09 0.00 10 35 0.06 -0.10 0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 11 1 0.09 0.17 -0.00 0.00 -0.00 0.03 -0.22 0.02 -0.00 12 7 -0.04 -0.11 0.00 0.00 -0.00 -0.16 0.04 -0.06 -0.00 13 6 -0.10 -0.13 -0.00 -0.00 -0.00 -0.06 0.13 -0.09 -0.00 14 6 -0.11 -0.07 0.00 -0.00 0.00 0.03 0.20 0.19 0.00 15 1 -0.11 -0.07 -0.00 0.07 -0.05 0.04 0.05 0.32 0.00 16 1 -0.11 -0.07 0.00 -0.07 0.05 0.04 0.05 0.32 -0.00 17 1 -0.09 -0.07 0.00 0.00 0.00 0.11 0.48 0.26 0.00 18 8 -0.24 -0.19 -0.00 -0.00 -0.00 0.01 0.09 -0.12 0.00 19 1 -0.09 -0.14 -0.00 0.00 -0.00 -0.09 -0.03 -0.11 0.00 20 1 0.21 0.20 0.00 -0.00 -0.00 -0.43 0.09 0.10 0.00 21 1 0.07 0.37 -0.00 -0.06 0.34 -0.14 -0.02 0.24 -0.00 22 1 0.07 0.37 0.00 0.06 -0.34 -0.14 -0.02 0.24 0.00 13 14 15 A' A" A' Frequencies -- 451.2806 456.8489 549.1634 Red. masses -- 3.4927 2.9210 3.8346 Frc consts -- 0.4191 0.3592 0.6814 IR Inten -- 3.4330 13.5223 30.6470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.00 -0.00 -0.00 -0.00 0.03 -0.09 -0.00 2 6 0.13 0.16 0.00 0.00 0.00 -0.20 0.07 -0.00 -0.00 3 6 0.05 0.17 0.00 0.00 0.00 -0.16 -0.14 0.08 0.00 4 6 -0.10 0.07 -0.00 -0.00 0.00 0.17 -0.06 0.14 0.00 5 6 -0.09 -0.08 0.00 -0.00 -0.00 -0.15 -0.02 0.07 -0.00 6 6 0.02 -0.13 0.00 0.00 -0.00 -0.08 0.13 -0.01 0.00 7 6 0.18 0.03 -0.00 0.00 0.00 0.21 0.12 -0.02 0.00 8 1 0.33 -0.03 -0.00 0.00 -0.00 0.64 0.09 -0.01 0.00 9 1 0.05 -0.29 0.00 0.00 -0.00 -0.03 0.15 -0.07 0.00 10 35 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 -0.27 0.13 -0.00 -0.00 0.00 0.57 -0.01 0.13 0.00 12 7 0.05 0.03 -0.00 0.00 0.00 0.04 -0.19 -0.04 0.00 13 6 0.04 -0.01 -0.00 0.00 0.00 0.03 -0.08 -0.16 -0.00 14 6 0.04 -0.07 0.00 0.00 -0.00 -0.00 -0.13 0.10 0.00 15 1 0.10 -0.13 -0.00 -0.04 0.02 -0.02 -0.34 0.31 0.01 16 1 0.10 -0.13 0.00 0.04 -0.02 -0.02 -0.34 0.31 -0.01 17 1 -0.08 -0.10 0.00 -0.00 -0.00 -0.04 0.28 0.22 0.00 18 8 -0.15 -0.09 0.00 -0.00 -0.00 -0.01 0.20 -0.05 0.00 19 1 -0.05 -0.03 -0.00 -0.00 -0.00 0.08 -0.27 -0.09 -0.00 20 1 -0.46 0.16 -0.00 -0.00 0.00 0.08 -0.12 0.00 -0.00 21 1 -0.15 -0.27 -0.00 0.10 -0.13 0.08 0.02 -0.20 -0.00 22 1 -0.15 -0.27 0.00 -0.10 0.13 0.08 0.02 -0.20 0.00 16 17 18 A" A" A' Frequencies -- 550.7747 588.8501 612.9277 Red. masses -- 1.4136 3.3585 5.6005 Frc consts -- 0.2527 0.6861 1.2396 IR Inten -- 66.2266 41.1793 14.0416 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 -0.23 0.25 0.00 2 6 0.00 0.00 0.02 -0.00 -0.00 0.08 -0.09 0.10 0.00 3 6 -0.00 0.00 -0.05 0.00 -0.00 -0.24 0.09 -0.01 -0.00 4 6 -0.00 0.00 -0.01 0.00 -0.00 -0.08 0.18 0.01 0.00 5 6 -0.00 0.00 0.07 -0.00 0.00 0.30 0.20 -0.17 0.00 6 6 0.00 0.00 -0.03 -0.00 0.00 -0.15 0.12 -0.19 0.00 7 6 0.00 0.00 0.01 -0.00 -0.00 0.10 0.01 -0.22 -0.00 8 1 0.00 0.00 -0.02 -0.00 -0.00 0.09 0.17 -0.28 0.00 9 1 0.00 -0.00 -0.12 -0.00 0.00 -0.56 0.10 -0.06 0.00 10 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.03 -0.00 11 1 -0.00 0.00 -0.01 0.00 -0.00 -0.12 0.14 0.02 -0.00 12 7 -0.00 -0.00 -0.10 0.00 0.00 0.12 0.05 -0.09 -0.00 13 6 -0.00 -0.00 0.12 0.00 0.00 0.07 -0.07 -0.02 0.00 14 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.18 0.02 0.00 15 1 -0.20 0.05 -0.08 -0.09 0.02 -0.03 -0.22 0.05 0.00 16 1 0.20 -0.05 -0.08 0.09 -0.02 -0.03 -0.22 0.05 -0.00 17 1 0.00 0.00 -0.16 0.00 -0.00 -0.05 -0.11 0.04 -0.00 18 8 0.00 -0.00 -0.02 -0.00 0.00 -0.03 0.10 0.06 -0.00 19 1 -0.00 -0.00 0.90 0.00 0.00 -0.62 0.12 -0.05 0.00 20 1 -0.00 0.00 0.03 0.00 -0.00 -0.11 -0.24 0.26 -0.00 21 1 -0.04 0.02 -0.02 -0.05 0.09 -0.04 -0.23 0.23 -0.00 22 1 0.04 -0.02 -0.02 0.05 -0.09 -0.04 -0.23 0.23 0.00 19 20 21 A" A' A" Frequencies -- 637.8715 667.0179 729.4221 Red. masses -- 2.2375 5.8834 3.3331 Frc consts -- 0.5364 1.5422 1.0449 IR Inten -- 1.4436 4.3353 0.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 0.04 -0.00 0.00 -0.00 -0.04 2 6 0.00 0.00 0.01 0.13 0.10 -0.00 -0.00 0.00 -0.24 3 6 0.00 0.00 0.06 0.19 -0.06 -0.00 0.00 -0.00 0.30 4 6 -0.00 -0.00 0.03 -0.04 -0.24 -0.00 -0.00 0.00 -0.10 5 6 -0.00 -0.00 -0.09 -0.12 -0.02 0.00 0.00 0.00 0.13 6 6 -0.00 0.00 0.04 -0.20 0.06 -0.00 0.00 -0.00 -0.13 7 6 -0.00 0.00 -0.03 0.09 0.31 0.00 -0.00 -0.00 0.13 8 1 -0.00 0.00 -0.04 0.20 0.27 0.00 -0.00 0.00 0.32 9 1 -0.00 -0.00 0.15 -0.17 -0.15 -0.00 0.00 -0.00 -0.26 10 35 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.01 -0.11 -0.21 -0.00 -0.00 0.00 -0.62 12 7 0.00 -0.00 -0.07 0.13 -0.12 0.00 0.00 -0.00 -0.05 13 6 0.00 -0.00 0.27 -0.07 -0.06 -0.00 0.00 0.00 0.02 14 6 -0.00 0.00 0.02 -0.28 0.01 -0.00 0.00 -0.00 0.00 15 1 -0.40 0.06 -0.14 -0.35 0.08 0.01 -0.02 0.00 -0.01 16 1 0.40 -0.06 -0.14 -0.35 0.08 -0.01 0.02 -0.00 -0.01 17 1 0.00 0.00 -0.21 -0.16 0.05 0.00 -0.00 -0.00 -0.00 18 8 0.00 -0.00 -0.12 0.14 0.03 0.00 -0.00 -0.00 -0.01 19 1 0.00 -0.00 -0.68 0.20 -0.07 0.00 0.00 -0.00 -0.02 20 1 0.00 -0.00 -0.03 -0.06 0.10 0.00 -0.00 -0.00 0.14 21 1 0.02 -0.01 0.01 0.02 -0.01 -0.00 0.19 -0.25 0.10 22 1 -0.02 0.01 0.01 0.02 -0.01 0.00 -0.19 0.25 0.10 22 23 24 A' A" A' Frequencies -- 796.6073 817.3340 887.0669 Red. masses -- 4.8220 1.2945 5.4410 Frc consts -- 1.8029 0.5095 2.5226 IR Inten -- 10.7592 46.7020 75.9815 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.20 -0.00 0.00 -0.00 0.02 -0.06 0.02 0.00 2 6 -0.04 0.04 -0.00 -0.00 0.00 0.03 -0.05 -0.07 0.00 3 6 0.10 0.18 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 4 6 0.06 0.28 0.00 0.00 0.00 0.00 -0.19 0.09 -0.00 5 6 0.06 -0.10 -0.00 0.00 -0.00 0.06 -0.26 0.24 0.00 6 6 -0.22 -0.05 0.00 -0.00 -0.00 -0.12 0.22 0.03 -0.00 7 6 -0.17 -0.09 0.00 -0.00 -0.00 -0.09 -0.00 -0.14 -0.00 8 1 -0.10 -0.13 -0.00 -0.00 -0.00 0.62 -0.19 -0.07 -0.00 9 1 -0.26 0.18 -0.00 -0.00 0.00 0.74 0.25 -0.18 0.00 10 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 11 1 -0.22 0.40 -0.00 -0.00 0.00 -0.03 -0.21 0.10 0.00 12 7 0.16 -0.05 0.00 0.00 0.00 -0.00 0.26 -0.20 -0.00 13 6 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.04 0.06 0.00 14 6 -0.15 0.01 -0.00 -0.00 -0.00 -0.00 -0.09 0.05 0.00 15 1 -0.13 -0.01 -0.00 0.00 -0.00 0.00 0.07 -0.13 -0.02 16 1 -0.13 -0.01 0.00 -0.00 0.00 0.00 0.07 -0.13 0.02 17 1 -0.22 -0.00 0.00 -0.00 -0.00 0.00 -0.42 -0.04 -0.00 18 8 0.03 -0.00 0.00 0.00 -0.00 0.00 0.02 0.07 -0.00 19 1 0.11 -0.08 0.00 -0.00 -0.00 0.01 0.32 -0.17 -0.00 20 1 0.15 -0.19 0.00 0.00 -0.00 -0.07 0.11 -0.08 -0.00 21 1 0.16 -0.24 -0.00 -0.07 0.09 -0.04 -0.05 0.16 0.01 22 1 0.16 -0.24 0.00 0.07 -0.09 -0.04 -0.05 0.16 -0.01 25 26 27 A" A" A' Frequencies -- 914.2199 961.0573 965.4348 Red. masses -- 1.4303 1.3356 5.4591 Frc consts -- 0.7044 0.7268 2.9979 IR Inten -- 33.7966 0.4491 2.1032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.07 -0.02 -0.00 2 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.03 -0.05 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.02 0.08 0.06 -0.00 4 6 0.00 0.00 -0.17 -0.00 -0.00 -0.02 -0.03 -0.11 0.00 5 6 0.00 -0.00 0.05 -0.00 0.00 -0.01 -0.04 0.05 0.00 6 6 -0.00 -0.00 -0.01 0.00 0.00 0.11 0.09 0.05 -0.00 7 6 -0.00 0.00 0.02 -0.00 -0.00 -0.12 -0.05 -0.09 0.00 8 1 0.00 -0.00 -0.07 -0.00 -0.00 0.73 -0.17 -0.05 -0.00 9 1 -0.00 0.00 0.06 0.00 0.00 -0.62 0.08 0.12 0.00 10 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 0.98 0.00 -0.00 0.08 0.00 -0.13 -0.00 12 7 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.07 0.37 -0.00 13 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.22 -0.04 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.22 -0.01 -0.00 15 1 0.00 0.00 0.00 0.01 -0.00 0.00 -0.34 0.11 0.01 16 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.34 0.11 -0.01 17 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.03 0.00 18 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.24 0.00 19 1 -0.00 0.00 -0.04 0.00 0.00 -0.01 0.01 0.35 0.00 20 1 -0.00 0.00 0.01 0.00 -0.00 -0.07 0.21 -0.20 0.00 21 1 0.01 -0.01 0.00 -0.08 0.09 -0.04 -0.02 0.22 0.03 22 1 -0.01 0.01 0.00 0.08 -0.09 -0.04 -0.02 0.22 -0.03 28 29 30 A' A' A" Frequencies -- 1014.2645 1028.1038 1054.2971 Red. masses -- 1.5320 1.6182 1.7055 Frc consts -- 0.9286 1.0077 1.1169 IR Inten -- 34.3560 39.2999 11.9596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.01 0.02 -0.00 0.05 0.01 0.00 -0.00 0.00 -0.01 4 6 0.02 0.07 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 5 6 0.01 -0.06 0.00 -0.04 0.04 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.07 0.10 -0.00 -0.03 -0.04 0.00 0.00 -0.00 0.00 8 1 0.11 0.09 0.00 -0.04 -0.04 -0.00 -0.00 -0.00 -0.02 9 1 0.03 -0.20 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 10 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.09 0.11 -0.00 -0.05 0.02 0.00 0.00 -0.00 -0.02 12 7 -0.01 -0.01 -0.00 0.06 0.02 -0.00 0.00 -0.00 -0.02 13 6 -0.02 0.00 0.00 -0.08 -0.01 0.00 0.00 0.00 0.18 14 6 0.01 -0.01 -0.00 0.04 -0.17 -0.00 -0.00 0.00 -0.17 15 1 -0.01 0.02 0.01 -0.28 0.26 0.08 0.61 0.03 0.16 16 1 -0.01 0.02 -0.01 -0.28 0.26 -0.08 -0.61 -0.03 0.16 17 1 0.08 0.00 0.00 0.77 0.04 0.00 -0.00 -0.00 0.38 18 8 -0.00 0.01 -0.00 -0.04 0.06 -0.00 0.00 0.00 -0.03 19 1 0.02 0.01 -0.00 0.19 0.10 0.00 -0.00 -0.00 0.01 20 1 0.52 -0.47 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 21 1 -0.02 0.43 0.05 0.00 -0.01 0.00 -0.01 0.01 -0.01 22 1 -0.02 0.43 -0.05 0.00 -0.01 -0.00 0.01 -0.01 -0.01 31 32 33 A" A' A' Frequencies -- 1063.6986 1097.3606 1150.2178 Red. masses -- 1.5284 2.1503 1.7728 Frc consts -- 1.0189 1.5256 1.3819 IR Inten -- 4.2729 6.6369 14.4866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.03 0.02 0.00 -0.03 -0.06 0.00 2 6 0.00 0.00 -0.14 0.03 -0.03 -0.00 0.00 0.10 -0.00 3 6 0.00 -0.00 0.03 -0.02 -0.05 0.00 0.06 0.08 0.00 4 6 -0.00 -0.00 0.00 0.12 0.09 0.00 -0.01 -0.11 -0.00 5 6 0.00 -0.00 -0.00 -0.10 0.16 -0.00 -0.03 0.06 -0.00 6 6 0.00 -0.00 -0.01 -0.16 -0.07 -0.00 -0.02 0.07 -0.00 7 6 -0.00 0.00 0.05 0.05 -0.05 0.00 0.03 -0.12 0.00 8 1 -0.00 0.00 -0.22 0.39 -0.19 -0.00 0.52 -0.31 -0.00 9 1 0.00 0.00 0.02 -0.14 -0.34 0.00 -0.11 0.63 -0.00 10 35 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.04 0.73 -0.13 -0.00 -0.02 -0.11 -0.00 12 7 0.00 0.00 -0.00 0.00 0.03 -0.00 -0.04 -0.03 -0.00 13 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.05 -0.02 -0.00 14 6 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.03 0.02 0.00 15 1 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.07 -0.04 -0.01 16 1 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.07 -0.04 0.01 17 1 0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.03 -0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.02 -0.00 19 1 -0.00 0.00 -0.01 0.05 0.07 -0.00 -0.13 -0.09 0.00 20 1 -0.00 0.00 -0.33 -0.02 0.02 -0.00 0.21 -0.21 -0.00 21 1 -0.43 0.43 -0.18 -0.02 0.04 0.00 0.03 0.09 0.03 22 1 0.43 -0.43 -0.18 -0.02 0.04 -0.00 0.03 0.09 -0.03 34 35 36 A' A' A' Frequencies -- 1201.3079 1235.4510 1270.9230 Red. masses -- 2.3096 2.9468 2.7758 Frc consts -- 1.9638 2.6500 2.6417 IR Inten -- 13.1315 31.9287 227.6995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.00 -0.04 0.04 0.00 0.02 -0.05 -0.00 2 6 0.13 -0.19 0.00 0.11 -0.09 0.00 -0.00 0.14 0.00 3 6 -0.08 -0.09 0.00 0.23 -0.00 -0.00 -0.12 -0.13 -0.00 4 6 -0.06 0.10 -0.00 0.05 0.03 0.00 -0.12 0.04 -0.00 5 6 0.04 -0.05 -0.00 -0.04 0.08 -0.00 0.08 0.01 0.00 6 6 -0.09 0.06 0.00 -0.04 0.01 -0.00 0.05 -0.09 0.00 7 6 0.09 -0.01 -0.00 -0.04 -0.07 -0.00 -0.07 0.07 -0.00 8 1 0.27 -0.09 0.00 -0.37 0.05 0.00 0.32 -0.08 0.00 9 1 -0.20 0.71 -0.00 -0.02 -0.21 0.00 0.01 0.20 -0.00 10 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.31 0.20 -0.00 -0.54 0.26 -0.00 0.16 -0.07 0.00 12 7 0.03 0.00 -0.00 -0.08 0.07 0.00 0.11 0.09 0.00 13 6 0.04 0.02 -0.00 -0.22 -0.09 0.00 -0.16 -0.09 0.00 14 6 -0.02 -0.01 0.00 0.06 0.07 -0.00 0.02 0.05 -0.00 15 1 -0.05 0.03 0.01 0.22 -0.20 -0.07 0.15 -0.18 -0.06 16 1 -0.05 0.03 -0.01 0.22 -0.20 0.07 0.15 -0.18 0.06 17 1 0.02 0.00 0.00 -0.06 0.02 -0.00 0.00 0.03 0.00 18 8 -0.00 -0.01 -0.00 0.05 -0.05 -0.00 0.04 -0.05 0.00 19 1 0.15 0.08 -0.00 0.16 0.22 -0.00 0.61 0.40 0.00 20 1 -0.17 0.17 0.00 -0.06 0.06 -0.00 0.04 -0.07 0.00 21 1 -0.09 0.09 -0.02 -0.02 0.08 0.01 0.05 0.02 0.03 22 1 -0.09 0.09 0.02 -0.02 0.08 -0.01 0.05 0.02 -0.03 37 38 39 A' A' A' Frequencies -- 1295.0206 1326.9816 1398.4861 Red. masses -- 1.6360 3.4789 1.2150 Frc consts -- 1.6165 3.6093 1.4001 IR Inten -- 101.1286 98.6595 43.4910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.08 -0.02 -0.00 -0.00 -0.00 -0.00 2 6 0.06 -0.04 -0.00 0.27 0.12 0.00 0.00 0.00 -0.00 3 6 -0.04 0.12 0.00 0.07 -0.09 -0.00 -0.00 0.00 0.00 4 6 0.01 -0.00 0.00 -0.15 0.04 -0.00 -0.00 -0.00 0.00 5 6 -0.08 -0.11 0.00 0.11 0.11 -0.00 0.01 0.00 0.00 6 6 0.00 0.02 -0.00 -0.03 -0.17 0.00 -0.00 -0.00 0.00 7 6 0.04 -0.02 0.00 -0.13 -0.02 -0.00 -0.00 -0.00 -0.00 8 1 -0.56 0.21 -0.00 -0.53 0.13 0.00 -0.01 0.00 0.00 9 1 -0.05 0.33 0.00 -0.10 0.27 -0.00 -0.00 -0.01 0.00 10 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.62 -0.23 0.00 0.24 -0.11 0.00 0.00 -0.01 0.00 12 7 0.06 0.01 0.00 -0.08 -0.06 -0.00 -0.01 -0.01 -0.00 13 6 -0.08 -0.06 -0.00 0.10 0.05 0.00 0.02 0.01 0.00 14 6 0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.13 -0.01 0.00 15 1 0.06 -0.07 -0.02 -0.09 0.11 0.03 0.54 0.05 0.34 16 1 0.06 -0.07 0.02 -0.09 0.11 -0.03 0.54 0.05 -0.34 17 1 0.02 0.01 -0.00 -0.07 -0.03 0.00 0.38 0.13 -0.00 18 8 0.01 0.02 0.00 -0.02 0.02 -0.00 0.00 -0.01 -0.00 19 1 0.06 0.01 0.00 -0.28 -0.18 -0.00 -0.01 -0.00 0.00 20 1 -0.03 0.01 -0.00 0.16 -0.16 -0.00 0.00 -0.00 0.00 21 1 -0.01 0.08 0.00 0.09 0.19 0.11 0.01 0.00 0.01 22 1 -0.01 0.08 -0.00 0.09 0.19 -0.11 0.01 0.00 -0.01 40 41 42 A' A' A" Frequencies -- 1415.4205 1427.7704 1464.7993 Red. masses -- 1.2855 3.2682 1.0436 Frc consts -- 1.5173 3.9254 1.3193 IR Inten -- 4.8906 223.7374 12.5513 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 0.00 0.08 -0.03 -0.00 0.00 0.00 -0.00 2 6 0.02 0.03 -0.00 -0.13 0.01 0.00 0.00 -0.00 -0.00 3 6 -0.03 0.02 0.00 0.21 -0.12 -0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.02 0.12 0.00 -0.00 0.00 -0.00 5 6 0.04 0.03 -0.00 -0.20 -0.06 -0.00 0.00 0.00 0.00 6 6 -0.02 0.01 -0.00 0.12 -0.13 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.02 0.00 -0.02 0.11 -0.00 -0.00 0.00 -0.00 8 1 -0.04 -0.02 -0.00 0.11 0.08 0.00 0.00 -0.00 0.00 9 1 -0.00 -0.12 0.00 0.01 0.68 -0.00 0.00 -0.00 0.00 10 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.07 -0.01 0.00 0.27 0.04 -0.00 0.00 -0.00 0.00 12 7 0.01 -0.01 -0.00 -0.11 -0.01 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.03 0.05 -0.00 -0.00 -0.00 -0.03 14 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.05 15 1 -0.00 0.00 -0.00 0.01 0.09 0.05 -0.29 0.40 0.05 16 1 -0.00 0.00 0.00 0.01 0.09 -0.05 0.29 -0.40 0.05 17 1 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.00 0.00 0.71 18 8 -0.00 0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.04 0.09 -0.00 -0.00 -0.00 0.01 20 1 -0.43 0.23 -0.00 -0.15 0.11 0.00 0.00 -0.00 0.01 21 1 -0.27 0.47 -0.25 -0.20 0.06 -0.20 0.00 0.01 0.00 22 1 -0.27 0.47 0.25 -0.20 0.06 0.20 -0.00 -0.01 0.00 43 44 45 A' A' A" Frequencies -- 1475.1239 1481.6961 1487.2505 Red. masses -- 1.4270 1.1702 1.0401 Frc consts -- 1.8295 1.5137 1.3555 IR Inten -- 179.5418 39.6077 11.8895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.05 2 6 -0.02 0.08 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.02 3 6 -0.05 -0.03 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 4 6 0.08 -0.01 0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 7 6 0.06 -0.04 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.22 0.07 0.00 -0.06 0.03 0.00 0.00 -0.00 0.00 9 1 -0.03 0.07 0.00 -0.01 0.06 0.00 0.00 -0.00 -0.00 10 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.17 0.08 0.00 -0.05 0.03 -0.00 0.00 -0.00 -0.00 12 7 -0.04 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.00 13 6 0.02 0.05 -0.00 0.07 0.03 -0.00 -0.00 -0.00 0.00 14 6 0.02 -0.02 -0.00 -0.05 0.04 -0.00 0.00 -0.00 0.00 15 1 -0.01 0.19 0.10 -0.08 -0.46 -0.28 0.00 -0.01 -0.00 16 1 -0.01 0.19 -0.10 -0.08 -0.46 0.28 -0.00 0.01 -0.00 17 1 -0.20 -0.07 0.00 0.53 0.19 0.00 -0.00 -0.00 -0.01 18 8 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 19 1 0.37 0.23 0.00 0.05 0.03 -0.00 -0.00 -0.00 -0.03 20 1 -0.25 0.11 -0.00 -0.09 0.04 0.00 0.00 -0.00 0.70 21 1 0.37 0.14 0.28 0.11 0.05 0.08 0.12 0.49 0.05 22 1 0.37 0.14 -0.28 0.11 0.05 -0.08 -0.12 -0.49 0.05 46 47 48 A' A' A' Frequencies -- 1509.0587 1544.9800 1608.0083 Red. masses -- 1.5423 2.0606 5.4555 Frc consts -- 2.0694 2.8979 8.3111 IR Inten -- 94.3832 505.7815 267.9749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 0.01 0.02 -0.00 0.02 0.02 -0.00 2 6 0.01 -0.09 -0.00 0.04 0.04 0.00 -0.20 -0.20 0.00 3 6 0.08 0.04 -0.00 0.06 0.01 0.00 0.07 0.26 -0.00 4 6 -0.09 0.03 0.00 -0.11 0.04 -0.00 -0.15 -0.10 -0.00 5 6 0.02 -0.06 0.00 0.03 -0.08 0.00 0.22 0.22 0.00 6 6 0.04 0.06 0.00 -0.02 0.16 -0.00 -0.07 -0.25 0.00 7 6 -0.10 0.03 0.00 0.00 -0.07 -0.00 0.14 0.08 -0.00 8 1 0.39 -0.16 0.00 0.01 -0.08 0.00 -0.11 0.19 0.00 9 1 0.10 -0.20 0.00 0.06 -0.33 0.00 -0.17 0.27 -0.00 10 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.27 -0.10 0.00 0.29 -0.12 0.00 0.12 -0.22 0.00 12 7 -0.01 -0.00 0.00 -0.11 -0.08 0.00 -0.05 -0.08 -0.00 13 6 -0.01 -0.02 -0.00 0.04 0.10 -0.00 -0.03 0.11 0.00 14 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 15 1 0.01 0.00 0.00 -0.05 -0.01 -0.02 -0.04 0.01 -0.01 16 1 0.01 0.00 -0.00 -0.05 -0.01 0.02 -0.04 0.01 0.01 17 1 -0.01 -0.00 -0.00 0.03 0.00 0.00 0.01 -0.01 -0.00 18 8 -0.00 0.01 0.00 0.01 -0.05 0.00 0.03 -0.06 -0.00 19 1 -0.12 -0.07 -0.00 0.61 0.36 0.00 0.50 0.26 0.00 20 1 -0.38 0.22 0.00 0.19 -0.11 0.00 -0.15 0.12 0.00 21 1 0.34 0.19 0.25 -0.20 -0.10 -0.14 0.09 -0.06 0.05 22 1 0.34 0.19 -0.25 -0.20 -0.10 0.14 0.09 -0.06 -0.05 49 50 51 A' A' A' Frequencies -- 1632.7244 1697.1442 3014.6986 Red. masses -- 4.5377 5.2558 1.0407 Frc consts -- 7.1271 8.9191 5.5729 IR Inten -- 51.6504 368.1048 37.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 -0.00 -0.00 0.05 -0.02 -0.00 2 6 -0.22 0.09 0.00 0.04 0.01 0.00 0.00 -0.00 -0.00 3 6 0.14 -0.21 0.00 -0.06 -0.03 -0.00 0.00 0.00 0.00 4 6 -0.21 0.11 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 5 6 0.11 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 6 6 -0.11 0.11 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 7 6 0.28 -0.12 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.40 0.15 -0.00 0.03 -0.02 0.00 -0.00 -0.01 -0.00 9 1 -0.09 -0.11 -0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 10 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.21 -0.04 -0.00 0.06 -0.01 0.00 0.00 -0.00 0.00 12 7 0.06 0.08 -0.00 0.11 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.04 -0.06 -0.00 -0.25 0.43 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.01 0.00 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 15 1 0.03 -0.01 0.00 -0.07 -0.04 -0.05 0.00 0.00 -0.00 16 1 0.03 -0.01 -0.00 -0.07 -0.04 0.05 0.00 0.00 0.00 17 1 0.00 0.01 -0.00 0.23 0.03 -0.00 0.00 -0.00 0.00 18 8 -0.00 0.02 0.00 0.12 -0.26 0.00 0.00 -0.00 0.00 19 1 -0.53 -0.28 0.00 -0.62 -0.43 -0.00 -0.01 0.00 0.00 20 1 -0.12 0.07 -0.00 -0.01 -0.00 0.00 0.18 0.26 -0.00 21 1 0.13 0.02 0.08 0.01 0.04 0.00 -0.38 0.00 0.55 22 1 0.13 0.02 -0.08 0.01 0.04 -0.00 -0.38 0.00 -0.55 52 53 54 A' A" A" Frequencies -- 3047.9871 3057.2257 3111.2877 Red. masses -- 1.0350 1.1006 1.1008 Frc consts -- 5.6652 6.0609 6.2782 IR Inten -- 6.3821 20.3622 5.5199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 15 1 -0.22 -0.27 0.49 0.00 0.00 -0.00 -0.28 -0.32 0.56 16 1 -0.22 -0.27 -0.49 -0.00 -0.00 -0.00 0.28 0.32 0.56 17 1 -0.13 0.51 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 18 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 -0.42 0.00 0.56 -0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 0.42 -0.00 0.56 0.00 0.00 0.00 55 56 57 A' A' A' Frequencies -- 3113.8904 3127.4388 3172.2577 Red. masses -- 1.0967 1.1042 1.0896 Frc consts -- 6.2652 6.3632 6.4600 IR Inten -- 19.5404 21.0690 16.2818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -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 0.02 0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.08 -0.00 8 1 -0.01 -0.04 -0.00 0.00 0.00 -0.00 0.35 0.91 0.00 9 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.20 -0.04 0.00 10 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 12 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.14 0.15 -0.31 -0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.14 0.15 0.31 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 -0.22 0.82 -0.00 -0.00 0.00 0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.51 0.80 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 21 1 0.11 -0.01 -0.18 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 0.11 -0.01 0.18 -0.00 0.00 -0.00 0.00 0.00 0.00 58 59 60 A' A' A' Frequencies -- 3205.2205 3253.5755 3630.8870 Red. masses -- 1.0936 1.0913 1.0764 Frc consts -- 6.6194 6.8066 8.3612 IR Inten -- 2.2672 22.0506 84.7317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.03 -0.08 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 -0.08 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.07 0.19 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 9 1 0.96 0.16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.35 0.93 0.00 -0.00 -0.00 0.00 12 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.06 0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.53 0.85 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 226.99458 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1776.757328 4775.625811 6529.985403 X 0.949078 0.315041 0.000000 Y -0.315041 0.949078 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04875 0.01814 0.01326 Rotational constants (GHZ): 1.01575 0.37791 0.27638 Zero-point vibrational energy 451668.2 (Joules/Mol) 107.95128 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.99 81.80 141.57 149.58 153.14 (Kelvin) 297.08 325.65 342.41 387.49 430.20 459.84 516.54 649.29 657.30 790.12 792.44 847.22 881.87 917.75 959.69 1049.48 1146.14 1175.96 1276.29 1315.36 1382.75 1389.05 1459.30 1479.21 1516.90 1530.43 1578.86 1654.91 1728.41 1777.54 1828.57 1863.25 1909.23 2012.11 2036.47 2054.24 2107.52 2122.37 2131.83 2139.82 2171.20 2222.88 2313.57 2349.13 2441.81 4337.48 4385.37 4398.67 4476.45 4480.19 4499.69 4564.17 4611.60 4681.17 5224.04 Zero-point correction= 0.172031 (Hartree/Particle) Thermal correction to Energy= 0.184185 Thermal correction to Enthalpy= 0.185129 Thermal correction to Gibbs Free Energy= 0.131606 Sum of electronic and zero-point Energies= -3053.107567 Sum of electronic and thermal Energies= -3053.095414 Sum of electronic and thermal Enthalpies= -3053.094470 Sum of electronic and thermal Free Energies= -3053.147993 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.578 44.154 112.649 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 32.383 Vibrational 113.800 38.192 38.105 Vibration 1 0.593 1.984 5.884 Vibration 2 0.596 1.975 4.563 Vibration 3 0.604 1.950 3.486 Vibration 4 0.605 1.946 3.379 Vibration 5 0.605 1.944 3.333 Vibration 6 0.641 1.831 2.075 Vibration 7 0.650 1.801 1.908 Vibration 8 0.656 1.782 1.818 Vibration 9 0.674 1.730 1.601 Vibration 10 0.692 1.676 1.422 Vibration 11 0.706 1.636 1.312 Vibration 12 0.734 1.557 1.126 Vibration 13 0.810 1.358 0.792 Vibration 14 0.815 1.346 0.775 Vibration 15 0.904 1.142 0.546 Vibration 16 0.906 1.138 0.543 Vibration 17 0.946 1.056 0.469 Vibration 18 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.292103D-60 -60.534464 -139.385753 Total V=0 0.392989D+19 18.594381 42.815144 Vib (Bot) 0.815508D-75 -75.088572 -172.897825 Vib (Bot) 1 0.709528D+01 0.850970 1.959430 Vib (Bot) 2 0.363338D+01 0.560311 1.290164 Vib (Bot) 3 0.208630D+01 0.319377 0.735392 Vib (Bot) 4 0.197252D+01 0.295021 0.679311 Vib (Bot) 5 0.192567D+01 0.284581 0.655273 Vib (Bot) 6 0.963245D+00 -0.016263 -0.037448 Vib (Bot) 7 0.871565D+00 -0.059700 -0.137464 Vib (Bot) 8 0.824679D+00 -0.083715 -0.192761 Vib (Bot) 9 0.717834D+00 -0.143976 -0.331517 Vib (Bot) 10 0.636396D+00 -0.196272 -0.451934 Vib (Bot) 11 0.588308D+00 -0.230395 -0.530504 Vib (Bot) 12 0.510874D+00 -0.291686 -0.671632 Vib (Bot) 13 0.379606D+00 -0.420667 -0.968622 Vib (Bot) 14 0.373275D+00 -0.427971 -0.985440 Vib (Bot) 15 0.285995D+00 -0.543641 -1.251779 Vib (Bot) 16 0.284718D+00 -0.545585 -1.256256 Vib (Bot) 17 0.256481D+00 -0.590944 -1.360699 Vib (Bot) 18 0.240372D+00 -0.619116 -1.425566 Vib (V=0) 0.109717D+05 4.040273 9.303072 Vib (V=0) 1 0.761288D+01 0.881549 2.029841 Vib (V=0) 2 0.416762D+01 0.619888 1.427346 Vib (V=0) 3 0.264538D+01 0.422488 0.972814 Vib (V=0) 4 0.253490D+01 0.403961 0.930155 Vib (V=0) 5 0.248952D+01 0.396116 0.912091 Vib (V=0) 6 0.158528D+01 0.200107 0.460763 Vib (V=0) 7 0.150480D+01 0.177479 0.408661 Vib (V=0) 8 0.146441D+01 0.165664 0.381456 Vib (V=0) 9 0.137481D+01 0.138241 0.318312 Vib (V=0) 10 0.130932D+01 0.117046 0.269509 Vib (V=0) 11 0.127208D+01 0.104514 0.240653 Vib (V=0) 12 0.121484D+01 0.084518 0.194610 Vib (V=0) 13 0.112777D+01 0.052222 0.120246 Vib (V=0) 14 0.112397D+01 0.050753 0.116864 Vib (V=0) 15 0.107602D+01 0.031818 0.073264 Vib (V=0) 16 0.107538D+01 0.031563 0.072676 Vib (V=0) 17 0.106195D+01 0.026102 0.060103 Vib (V=0) 18 0.105478D+01 0.023161 0.053330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.266459D+07 6.425631 14.795562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007340 -0.000000000 -0.000014172 2 6 0.000041521 0.000000000 0.000006582 3 6 -0.000030257 -0.000000000 -0.000003525 4 6 0.000003491 -0.000000000 -0.000032259 5 6 0.000019465 0.000000000 0.000011578 6 6 -0.000005902 -0.000000000 0.000001782 7 6 -0.000002637 0.000000000 0.000010504 8 1 0.000003625 0.000000000 0.000001759 9 1 0.000004141 0.000000000 0.000007612 10 35 0.000001016 -0.000000000 0.000003181 11 1 0.000019273 0.000000000 0.000006516 12 7 0.000013235 0.000000000 0.000029055 13 6 -0.000032298 -0.000000000 -0.000003624 14 6 0.000018736 -0.000000000 0.000011730 15 1 -0.000015259 0.000007355 -0.000005214 16 1 -0.000015259 -0.000007355 -0.000005214 17 1 -0.000000409 -0.000000000 -0.000011985 18 8 -0.000020916 -0.000000000 -0.000006537 19 1 -0.000007311 -0.000000000 -0.000021262 20 1 -0.000003312 0.000000000 0.000008719 21 1 0.000000857 -0.000003202 0.000002388 22 1 0.000000857 0.000003202 0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041521 RMS 0.000012079 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065494 RMS 0.000015435 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 --- 0.00029 0.00139 0.00330 0.00659 0.01407 Eigenvalues --- 0.01578 0.01655 0.01799 0.02049 0.02230 Eigenvalues --- 0.02436 0.02711 0.02753 0.02824 0.03981 Eigenvalues --- 0.05249 0.05664 0.05716 0.05936 0.11074 Eigenvalues --- 0.11405 0.11973 0.12117 0.12427 0.13150 Eigenvalues --- 0.13734 0.13863 0.14596 0.14675 0.14916 Eigenvalues --- 0.17334 0.18593 0.18964 0.20243 0.21592 Eigenvalues --- 0.22510 0.22746 0.22868 0.28151 0.30247 Eigenvalues --- 0.32183 0.32532 0.33384 0.33685 0.34023 Eigenvalues --- 0.34360 0.34600 0.34782 0.35701 0.36250 Eigenvalues --- 0.36733 0.39700 0.41042 0.44208 0.45412 Eigenvalues --- 0.46437 0.47659 0.50194 0.56665 0.76109 Angle between quadratic step and forces= 37.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016846 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84839 0.00001 0.00000 0.00003 0.00003 2.84842 R2 2.05811 -0.00000 0.00000 -0.00000 -0.00000 2.05811 R3 2.06862 -0.00000 0.00000 -0.00001 -0.00001 2.06862 R4 2.06862 -0.00000 0.00000 -0.00001 -0.00001 2.06862 R5 2.66817 -0.00006 0.00000 -0.00014 -0.00014 2.66804 R6 2.62881 0.00001 0.00000 0.00004 0.00004 2.62885 R7 2.64390 -0.00002 0.00000 -0.00003 -0.00003 2.64387 R8 2.66153 -0.00005 0.00000 -0.00005 -0.00005 2.66147 R9 2.61840 -0.00001 0.00000 -0.00002 -0.00002 2.61838 R10 2.03427 0.00002 0.00000 0.00003 0.00003 2.03431 R11 2.61322 0.00001 0.00000 0.00004 0.00004 2.61325 R12 3.64117 0.00000 0.00000 -0.00000 -0.00000 3.64117 R13 2.63105 0.00001 0.00000 0.00001 0.00001 2.63106 R14 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R15 2.04788 -0.00000 0.00000 -0.00001 -0.00001 2.04787 R16 2.58972 -0.00006 0.00000 -0.00013 -0.00013 2.58959 R17 1.90436 0.00002 0.00000 0.00004 0.00004 1.90440 R18 2.85945 -0.00001 0.00000 -0.00001 -0.00001 2.85944 R19 2.31653 -0.00001 0.00000 0.00001 0.00001 2.31654 R20 2.06203 -0.00000 0.00000 -0.00001 -0.00001 2.06201 R21 2.06203 -0.00000 0.00000 -0.00001 -0.00001 2.06201 R22 2.05866 0.00001 0.00000 0.00003 0.00003 2.05869 A1 1.92753 -0.00001 0.00000 -0.00005 -0.00005 1.92748 A2 1.95376 -0.00000 0.00000 -0.00001 -0.00001 1.95375 A3 1.95376 -0.00000 0.00000 -0.00001 -0.00001 1.95375 A4 1.87393 0.00001 0.00000 0.00004 0.00004 1.87397 A5 1.87393 0.00001 0.00000 0.00004 0.00004 1.87397 A6 1.87710 -0.00000 0.00000 -0.00001 -0.00001 1.87709 A7 2.12246 -0.00001 0.00000 -0.00003 -0.00003 2.12243 A8 2.09923 0.00003 0.00000 0.00007 0.00007 2.09930 A9 2.06150 -0.00002 0.00000 -0.00005 -0.00005 2.06146 A10 2.10008 0.00003 0.00000 0.00009 0.00009 2.10018 A11 2.05197 0.00000 0.00000 -0.00003 -0.00003 2.05194 A12 2.13113 -0.00004 0.00000 -0.00007 -0.00007 2.13106 A13 2.07752 -0.00000 0.00000 -0.00002 -0.00002 2.07750 A14 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A15 2.11849 0.00000 0.00000 0.00003 0.00003 2.11852 A16 2.13382 -0.00001 0.00000 -0.00003 -0.00003 2.13379 A17 2.06767 0.00001 0.00000 0.00006 0.00006 2.06772 A18 2.08170 0.00000 0.00000 -0.00003 -0.00003 2.08168 A19 2.05730 -0.00000 0.00000 0.00001 0.00001 2.05731 A20 2.11916 -0.00000 0.00000 -0.00004 -0.00004 2.11912 A21 2.10673 0.00001 0.00000 0.00003 0.00003 2.10676 A22 2.13615 -0.00000 0.00000 -0.00000 -0.00000 2.13614 A23 2.07344 -0.00000 0.00000 -0.00002 -0.00002 2.07341 A24 2.07360 0.00000 0.00000 0.00002 0.00002 2.07363 A25 2.26796 -0.00007 0.00000 -0.00015 -0.00015 2.26781 A26 2.00849 0.00003 0.00000 0.00006 0.00006 2.00854 A27 2.00674 0.00004 0.00000 0.00010 0.00010 2.00684 A28 2.00483 0.00002 0.00000 0.00007 0.00007 2.00489 A29 2.16059 -0.00003 0.00000 -0.00004 -0.00004 2.16055 A30 2.11777 0.00001 0.00000 -0.00002 -0.00002 2.11775 A31 1.89472 -0.00001 0.00000 -0.00006 -0.00006 1.89466 A32 1.89472 -0.00001 0.00000 -0.00006 -0.00006 1.89466 A33 1.98696 0.00001 0.00000 0.00002 0.00002 1.98698 A34 1.87915 0.00002 0.00000 0.00021 0.00021 1.87935 A35 1.90271 -0.00000 0.00000 -0.00005 -0.00005 1.90267 A36 1.90271 -0.00000 0.00000 -0.00005 -0.00005 1.90267 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05460 0.00000 0.00000 0.00002 0.00002 -1.05458 D4 2.08699 0.00000 0.00000 0.00002 0.00002 2.08701 D5 1.05460 -0.00000 0.00000 -0.00002 -0.00002 1.05458 D6 -2.08699 -0.00000 0.00000 -0.00002 -0.00002 -2.08701 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 2.12257 -0.00000 0.00000 -0.00009 -0.00009 2.12248 D40 -2.12257 0.00000 0.00000 0.00009 0.00009 -2.12248 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -1.01902 -0.00000 0.00000 -0.00009 -0.00009 -1.01911 D43 1.01902 0.00000 0.00000 0.00009 0.00009 1.01911 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.862389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4119 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4084 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3856 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3829 -DE/DX = 0.0 ! ! R12 R(5,10) 1.9268 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R14 R(6,9) 1.081 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3704 -DE/DX = -0.0001 ! ! R17 R(12,19) 1.0077 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5132 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2259 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0912 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0912 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.4392 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.9422 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.9422 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.368 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.368 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.5501 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6077 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2769 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1153 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3259 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.5693 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.1048 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0332 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.5862 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.3806 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.2589 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.4685 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2726 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.8745 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4187 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.7069 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.3922 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7991 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.8087 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.9445 -DE/DX = -0.0001 ! ! A26 A(3,12,19) 115.0777 -DE/DX = 0.0 ! ! A27 A(13,12,19) 114.9777 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.8682 -DE/DX = 0.0 ! ! A29 A(12,13,18) 123.7927 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.3391 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5593 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.5593 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.8446 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.6672 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0175 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0175 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.4241 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.5759 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.4241 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.5759 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 180.0 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) 0.0 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) 180.0 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 121.6146 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.6146 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.3854 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.3854 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 180.0 -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 0.317343D+01 0.806605D+01 0.269055D+02 x -0.536570D+00 -0.136382D+01 -0.454923D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.312774D+01 -0.794992D+01 -0.265181D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.197912D+03 0.293276D+02 0.326313D+02 aniso 0.122736D+03 0.181876D+02 0.202364D+02 xx 0.232459D+03 0.344468D+02 0.383273D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.117574D+03 0.174227D+02 0.193853D+02 zx -0.122104D+02 -0.180939D+01 -0.201322D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.243704D+03 0.361132D+02 0.401813D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00120548 0.00000000 0.00026452 6 -0.48159165 0.00000000 -2.80732752 6 1.52238364 0.00000000 -4.56892719 6 1.01829995 0.00000000 -7.16432970 6 -1.47135577 0.00000000 -7.97528488 6 -3.48198952 0.00000000 -6.30607449 6 -2.94284007 0.00000000 -3.73085654 1 -4.49695575 0.00000000 -2.39724556 1 -5.41491066 0.00000000 -6.96719010 35 -2.13031322 0.00000000 -11.55632828 1 2.56338834 0.00000000 -8.48757382 7 4.00523833 0.00000000 -3.61019936 6 6.27152846 0.00000000 -4.86342288 6 8.57929256 0.00000000 -3.17502024 1 9.71403007 -1.66468644 -3.61449557 1 9.71403007 1.66468644 -3.61449557 1 8.13914500 0.00000000 -1.16396572 8 6.46741484 0.00000000 -7.17165400 1 4.13689301 0.00000000 -1.71039498 1 -1.78090884 0.00000000 1.03394016 1 1.06265420 -1.66876524 0.60245337 1 1.06265420 1.66876525 0.60245337 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.317343D+01 0.806605D+01 0.269055D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.317343D+01 0.806605D+01 0.269055D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.197912D+03 0.293276D+02 0.326313D+02 aniso 0.122736D+03 0.181876D+02 0.202364D+02 xx 0.236850D+03 0.350975D+02 0.390513D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.117574D+03 0.174227D+02 0.193853D+02 zx 0.133862D+02 0.198363D+01 0.220708D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.239313D+03 0.354625D+02 0.394573D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 0-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H10ONBr 5-bromo-2-methylacetanilide H2O\\0,1\C,-0 .0006523942,-0.0000000007,-0.0000301056\C,0.0000057665,-0.0000000005,1 .5072745331\C,1.2028133157,-0.0000000004,2.2467467443\C,1.1721263246,- 0.0000000003,3.6455025326\C,-0.0538141196,-0.0000000003,4.2912231054\C 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TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 1 hours 29 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 38.7 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 16:38:26 2026.