Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262301/Gau-265769.inp" -scrdir="/scratch/webmo-1704971/262301/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 265771. 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 24-May-2025 ****************************************** %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=Methanol) ----------------------------------------------------------- 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=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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; ---------------------- C9H13N mesitylamine C1 ---------------------- 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 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 C 6 B10 7 A9 2 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 11 B13 6 A12 7 D11 0 H 5 B14 6 A13 7 D12 0 C 4 B15 3 A14 2 D13 0 H 16 B16 4 A15 3 D14 0 H 16 B17 4 A16 3 D15 0 H 16 B18 4 A17 3 D16 0 H 3 B19 4 A18 5 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50682 B2 1.39078 B3 1.39471 B4 1.39161 B5 1.39389 B6 1.40719 B7 1.40449 B8 1.00936 B9 1.00933 B10 1.50678 B11 1.09021 B12 1.09701 B13 1.09508 B14 1.08577 B15 1.50905 B16 1.09141 B17 1.09399 B18 1.09406 B19 1.08618 B20 1.095 B21 1.09695 B22 1.09019 A1 120.75535 A2 122.36161 A3 117.41722 A4 122.39332 A5 118.95885 A6 119.92705 A7 115.01623 A8 115.04039 A9 120.37167 A10 110.87612 A11 112.04141 A12 111.6789 A13 118.40672 A14 121.01584 A15 111.18767 A16 111.54624 A17 111.55076 A18 119.24403 A19 111.65312 A20 112.02091 A21 110.87124 D1 -179.46214 D2 0.12523 D3 -0.12907 D4 0.16687 D5 -177.16398 D6 -157.31282 D7 -26.31536 D8 -179.16925 D9 178.78416 D10 -61.57325 D11 58.58964 D12 179.95247 D13 179.99562 D14 -179.68801 D15 -59.57167 D16 60.19517 D17 -179.74377 D18 121.20241 D19 -118.65268 D20 0.99409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 estimate D2E/DX2 ! ! R2 R(1,21) 1.095 estimate D2E/DX2 ! ! R3 R(1,22) 1.0969 estimate D2E/DX2 ! ! R4 R(1,23) 1.0902 estimate D2E/DX2 ! ! R5 R(2,3) 1.3908 estimate D2E/DX2 ! ! R6 R(2,7) 1.4072 estimate D2E/DX2 ! ! R7 R(3,4) 1.3947 estimate D2E/DX2 ! ! R8 R(3,20) 1.0862 estimate D2E/DX2 ! ! R9 R(4,5) 1.3916 estimate D2E/DX2 ! ! R10 R(4,16) 1.5091 estimate D2E/DX2 ! ! R11 R(5,6) 1.3939 estimate D2E/DX2 ! ! R12 R(5,15) 1.0858 estimate D2E/DX2 ! ! R13 R(6,7) 1.404 estimate D2E/DX2 ! ! R14 R(6,11) 1.5068 estimate D2E/DX2 ! ! R15 R(7,8) 1.4045 estimate D2E/DX2 ! ! R16 R(8,9) 1.0094 estimate D2E/DX2 ! ! R17 R(8,10) 1.0093 estimate D2E/DX2 ! ! R18 R(11,12) 1.0902 estimate D2E/DX2 ! ! R19 R(11,13) 1.097 estimate D2E/DX2 ! ! R20 R(11,14) 1.0951 estimate D2E/DX2 ! ! R21 R(16,17) 1.0914 estimate D2E/DX2 ! ! R22 R(16,18) 1.094 estimate D2E/DX2 ! ! R23 R(16,19) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,21) 111.6531 estimate D2E/DX2 ! ! A2 A(2,1,22) 112.0209 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.8712 estimate D2E/DX2 ! ! A4 A(21,1,22) 107.1186 estimate D2E/DX2 ! ! A5 A(21,1,23) 107.7881 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.1512 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7553 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.2848 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.9589 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.3616 estimate D2E/DX2 ! ! A11 A(2,3,20) 118.3942 estimate D2E/DX2 ! ! A12 A(4,3,20) 119.244 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.4172 estimate D2E/DX2 ! ! A14 A(3,4,16) 121.0158 estimate D2E/DX2 ! ! A15 A(5,4,16) 121.5668 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.3933 estimate D2E/DX2 ! ! A17 A(4,5,15) 119.1999 estimate D2E/DX2 ! ! A18 A(6,5,15) 118.4067 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.9314 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.6959 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.3717 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.9359 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.9271 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0548 estimate D2E/DX2 ! ! A25 A(7,8,9) 115.0162 estimate D2E/DX2 ! ! A26 A(7,8,10) 115.0404 estimate D2E/DX2 ! ! A27 A(9,8,10) 111.077 estimate D2E/DX2 ! ! A28 A(6,11,12) 110.8761 estimate D2E/DX2 ! ! A29 A(6,11,13) 112.0414 estimate D2E/DX2 ! ! A30 A(6,11,14) 111.6789 estimate D2E/DX2 ! ! A31 A(12,11,13) 107.1345 estimate D2E/DX2 ! ! A32 A(12,11,14) 107.7609 estimate D2E/DX2 ! ! A33 A(13,11,14) 107.1075 estimate D2E/DX2 ! ! A34 A(4,16,17) 111.1877 estimate D2E/DX2 ! ! A35 A(4,16,18) 111.5462 estimate D2E/DX2 ! ! A36 A(4,16,19) 111.5508 estimate D2E/DX2 ! ! A37 A(17,16,18) 107.6026 estimate D2E/DX2 ! ! A38 A(17,16,19) 107.6006 estimate D2E/DX2 ! ! A39 A(18,16,19) 107.1333 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 121.2024 estimate D2E/DX2 ! ! D2 D(21,1,2,7) -58.4217 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -118.6527 estimate D2E/DX2 ! ! D4 D(22,1,2,7) 61.7232 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 0.9941 estimate D2E/DX2 ! ! D6 D(23,1,2,7) -178.63 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.4621 estimate D2E/DX2 ! ! D8 D(1,2,3,20) 0.4079 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.1669 estimate D2E/DX2 ! ! D10 D(7,2,3,20) -179.9631 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.1708 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 2.4668 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.4601 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -177.164 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.1252 estimate D2E/DX2 ! ! D16 D(2,3,4,16) 179.9956 estimate D2E/DX2 ! ! D17 D(20,3,4,5) -179.7438 estimate D2E/DX2 ! ! D18 D(20,3,4,16) 0.1266 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.1291 estimate D2E/DX2 ! ! D20 D(3,4,5,15) 179.7579 estimate D2E/DX2 ! ! D21 D(16,4,5,6) -179.9987 estimate D2E/DX2 ! ! D22 D(16,4,5,15) -0.1118 estimate D2E/DX2 ! ! D23 D(3,4,16,17) -179.688 estimate D2E/DX2 ! ! D24 D(3,4,16,18) -59.5717 estimate D2E/DX2 ! ! D25 D(3,4,16,19) 60.1952 estimate D2E/DX2 ! ! D26 D(5,4,16,17) 0.177 estimate D2E/DX2 ! ! D27 D(5,4,16,18) 120.2933 estimate D2E/DX2 ! ! D28 D(5,4,16,19) -119.9399 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.1597 estimate D2E/DX2 ! ! D30 D(4,5,6,11) 179.4646 estimate D2E/DX2 ! ! D31 D(15,5,6,7) 179.9525 estimate D2E/DX2 ! ! D32 D(15,5,6,11) -0.4232 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.4563 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 177.156 estimate D2E/DX2 ! ! D35 D(11,6,7,2) -179.1693 estimate D2E/DX2 ! ! D36 D(11,6,7,8) -2.4696 estimate D2E/DX2 ! ! D37 D(5,6,11,12) -0.8348 estimate D2E/DX2 ! ! D38 D(5,6,11,13) 118.8078 estimate D2E/DX2 ! ! D39 D(5,6,11,14) -121.0293 estimate D2E/DX2 ! ! D40 D(7,6,11,12) 178.7842 estimate D2E/DX2 ! ! D41 D(7,6,11,13) -61.5733 estimate D2E/DX2 ! ! D42 D(7,6,11,14) 58.5896 estimate D2E/DX2 ! ! D43 D(2,7,8,9) -157.3128 estimate D2E/DX2 ! ! D44 D(2,7,8,10) -26.3154 estimate D2E/DX2 ! ! D45 D(6,7,8,9) 25.9872 estimate D2E/DX2 ! ! D46 D(6,7,8,10) 156.9847 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= 118 maximum allowed number of steps= 138. 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 1.506819 3 6 0 1.195178 0.000000 2.218026 4 6 0 1.234300 -0.011059 3.612147 5 6 0 0.017485 -0.025047 4.287247 6 6 0 -1.206526 -0.025525 3.620360 7 6 0 -1.215126 -0.007972 2.216462 8 7 0 -2.433095 -0.068354 1.519695 9 1 0 -3.232765 0.281068 2.026884 10 1 0 -2.407506 0.303302 0.581628 11 6 0 -2.501709 -0.053036 4.389863 12 1 0 -2.315110 -0.085600 5.463490 13 1 0 -3.115152 0.835358 4.195238 14 1 0 -3.108396 -0.926756 4.129598 15 1 0 0.014188 -0.037901 5.372940 16 6 0 2.548884 -0.010825 4.353167 17 1 0 2.392860 -0.025815 5.433263 18 1 0 3.156071 -0.883298 4.094466 19 1 0 3.143152 0.876899 4.117045 20 1 0 2.127664 0.006803 1.661054 21 1 0 -0.527247 -0.870506 -0.404039 22 1 0 -0.487613 0.892393 -0.411295 23 1 0 1.018500 -0.017673 -0.388400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506819 0.000000 3 C 2.519542 1.390779 0.000000 4 C 3.817227 2.440497 1.394713 0.000000 5 C 4.287355 2.780596 2.381021 1.391615 0.000000 6 C 3.816198 2.433807 2.781254 2.440882 1.393894 7 C 2.527706 1.407192 2.410318 2.819154 2.409931 8 N 2.869511 2.434089 3.695498 4.222727 3.696831 9 H 3.825968 3.286371 4.440970 4.749006 3.970777 10 H 2.495269 2.596932 3.968516 4.748222 4.440721 11 C 5.052946 3.817500 4.287967 3.816329 2.521439 12 H 5.934373 4.585009 4.781473 4.003915 2.613086 13 H 5.291694 4.198761 4.815199 4.469245 3.249951 14 H 5.251151 4.171328 4.799348 4.468251 3.257157 15 H 5.373092 3.866333 3.368925 2.142378 1.085774 16 C 5.044501 3.820815 2.528134 1.509053 2.532296 17 H 5.936901 4.598197 3.431160 2.158459 2.637378 18 H 5.244583 4.175754 2.854180 2.164865 3.259521 19 H 5.253419 4.178712 2.858290 2.164973 3.257647 20 H 2.699278 2.133258 1.086183 2.145969 3.369088 21 H 1.094997 2.164982 3.255727 4.468942 4.797884 22 H 1.096949 2.171012 3.246765 4.468702 4.813846 23 H 1.090188 2.151630 2.612467 4.006369 4.781606 6 7 8 9 10 6 C 0.000000 7 C 1.404034 0.000000 8 N 2.432920 1.404486 0.000000 9 H 2.595922 2.047035 1.009361 0.000000 10 H 3.283957 2.047278 1.009333 1.664426 0.000000 11 C 1.506781 2.526064 2.871029 2.495944 3.826030 12 H 2.151673 3.429166 3.945598 3.575863 4.898200 13 H 2.171280 2.869993 2.905242 2.241167 3.720488 14 H 2.165329 2.844068 2.829219 2.428108 3.819998 15 H 2.135844 3.387544 4.564824 4.673386 5.379376 16 C 3.826268 4.328196 5.731665 6.238931 6.236103 17 H 4.030161 4.833807 6.213507 6.583711 6.833023 18 H 4.471331 4.837402 6.207444 6.815267 6.685914 19 H 4.469985 4.836299 6.223685 6.736178 6.605905 20 H 3.867396 3.388649 4.563568 5.379893 4.671278 21 H 4.167878 2.843267 2.824262 3.815146 2.425848 22 H 4.196863 2.871418 2.904592 3.722136 2.240293 23 H 4.584863 3.431397 3.944224 4.898582 3.575122 11 12 13 14 15 11 C 0.000000 12 H 1.090208 0.000000 13 H 1.097012 1.759743 0.000000 14 H 1.095078 1.765252 1.763350 0.000000 15 H 2.701186 2.331546 3.455768 3.476564 0.000000 16 C 5.050902 4.989674 5.729073 5.735306 2.732279 17 H 5.004621 4.708447 5.710738 5.724951 2.379467 18 H 5.725999 5.695996 6.503244 6.264717 3.495800 19 H 5.727448 5.703678 6.258930 6.506550 3.493500 20 H 5.374111 5.848530 5.881813 5.863580 4.271636 21 H 5.248643 6.183885 5.546222 5.217217 5.861729 22 H 5.291648 6.229713 5.303524 5.549551 5.880019 23 H 5.935059 6.735146 6.230930 6.186276 5.848255 16 17 18 19 20 16 C 0.000000 17 H 1.091410 0.000000 18 H 1.093989 1.763561 0.000000 19 H 1.094058 1.763593 1.760390 0.000000 20 H 2.724924 3.781661 2.787722 2.796457 0.000000 21 H 5.729978 6.581385 5.814082 6.079922 3.476037 22 H 5.721558 6.580205 6.060644 5.804185 3.452329 23 H 4.982427 5.981697 5.041290 5.060972 2.330473 21 22 23 21 H 0.000000 22 H 1.763360 0.000000 23 H 1.765476 1.759864 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119974 2.529440 -0.016339 2 6 0 -0.378641 1.217688 -0.001014 3 6 0 1.011786 1.186552 0.002145 4 6 0 1.731755 -0.007961 0.005132 5 6 0 1.004563 -1.194458 0.002159 6 6 0 -0.389160 -1.216096 -0.000929 7 6 0 -1.087380 0.002013 0.002374 8 7 0 -2.490422 0.008730 -0.060939 9 1 0 -2.937797 -0.822541 0.296347 10 1 0 -2.930416 0.841862 0.301068 11 6 0 -1.138107 -2.523473 -0.016197 12 1 0 -0.447379 -3.366653 -0.038476 13 1 0 -1.769733 -2.646488 0.872258 14 1 0 -1.792558 -2.604579 -0.890446 15 1 0 1.535864 -2.141359 0.000359 16 6 0 3.240804 -0.006303 0.008421 17 1 0 3.636392 -1.023492 0.004949 18 1 0 3.643921 0.508442 -0.868703 19 1 0 3.640198 0.500968 0.891667 20 1 0 1.549573 2.130255 0.000104 21 1 0 -1.776005 2.612612 -0.889107 22 1 0 -1.748659 2.656994 0.873482 23 1 0 -0.424318 3.368453 -0.041433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391708 1.2578688 0.7404786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9354274093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8710848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1266 888. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1455 315. Error on total polarization charges = 0.01692 SCF Done: E(RB3LYP) = -405.684621268 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0046 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31763 -10.20493 -10.17467 -10.17367 -10.16881 Alpha occ. eigenvalues -- -10.16635 -10.16619 -10.16197 -10.16172 -10.16107 Alpha occ. eigenvalues -- -0.92207 -0.84617 -0.78456 -0.76771 -0.70271 Alpha occ. eigenvalues -- -0.68061 -0.67156 -0.58554 -0.57089 -0.52000 Alpha occ. eigenvalues -- -0.51330 -0.44934 -0.44217 -0.43395 -0.41918 Alpha occ. eigenvalues -- -0.41577 -0.41268 -0.40462 -0.40211 -0.38938 Alpha occ. eigenvalues -- -0.36762 -0.35588 -0.34262 -0.33432 -0.30769 Alpha occ. eigenvalues -- -0.24217 -0.20460 Alpha virt. eigenvalues -- -0.00820 -0.00205 0.00386 0.01452 0.01840 Alpha virt. eigenvalues -- 0.03538 0.03836 0.04039 0.04476 0.05710 Alpha virt. eigenvalues -- 0.06155 0.06462 0.06840 0.07866 0.07981 Alpha virt. eigenvalues -- 0.09492 0.09675 0.10061 0.10328 0.11163 Alpha virt. eigenvalues -- 0.11950 0.13076 0.13383 0.14052 0.14700 Alpha virt. eigenvalues -- 0.15258 0.15705 0.16322 0.16760 0.17090 Alpha virt. eigenvalues -- 0.17433 0.17706 0.18974 0.19621 0.19695 Alpha virt. eigenvalues -- 0.20311 0.21115 0.21559 0.21948 0.22412 Alpha virt. eigenvalues -- 0.22741 0.23142 0.23487 0.23508 0.24355 Alpha virt. eigenvalues -- 0.24585 0.25143 0.25542 0.25886 0.26565 Alpha virt. eigenvalues -- 0.27785 0.27968 0.28886 0.29328 0.29936 Alpha virt. eigenvalues -- 0.30337 0.31714 0.32936 0.33348 0.33984 Alpha virt. eigenvalues -- 0.37095 0.38252 0.39425 0.40237 0.40721 Alpha virt. eigenvalues -- 0.42343 0.44874 0.45836 0.48051 0.49437 Alpha virt. eigenvalues -- 0.50628 0.50821 0.52172 0.53042 0.53829 Alpha virt. eigenvalues -- 0.54986 0.55230 0.55906 0.56394 0.57207 Alpha virt. eigenvalues -- 0.57756 0.57923 0.58901 0.59435 0.60649 Alpha virt. eigenvalues -- 0.61284 0.62067 0.63356 0.64154 0.64220 Alpha virt. eigenvalues -- 0.64685 0.65497 0.66547 0.67138 0.67302 Alpha virt. eigenvalues -- 0.68009 0.69309 0.69956 0.72264 0.72666 Alpha virt. eigenvalues -- 0.73371 0.74428 0.74738 0.74907 0.75726 Alpha virt. eigenvalues -- 0.79665 0.80468 0.81998 0.82318 0.83273 Alpha virt. eigenvalues -- 0.84716 0.85528 0.85679 0.86800 0.87183 Alpha virt. eigenvalues -- 0.89208 0.89798 0.90766 0.94848 0.94916 Alpha virt. eigenvalues -- 0.95893 0.98183 0.99566 1.00225 1.02254 Alpha virt. eigenvalues -- 1.03231 1.03762 1.08983 1.09972 1.10613 Alpha virt. eigenvalues -- 1.12596 1.13697 1.15670 1.16135 1.16394 Alpha virt. eigenvalues -- 1.21354 1.21662 1.22214 1.23106 1.23928 Alpha virt. eigenvalues -- 1.27103 1.29012 1.31170 1.32247 1.33429 Alpha virt. eigenvalues -- 1.33803 1.34618 1.35233 1.36992 1.40048 Alpha virt. eigenvalues -- 1.41559 1.41937 1.42332 1.44694 1.45977 Alpha virt. eigenvalues -- 1.47567 1.47882 1.49714 1.54717 1.58031 Alpha virt. eigenvalues -- 1.60424 1.62482 1.64544 1.66826 1.71692 Alpha virt. eigenvalues -- 1.72745 1.75226 1.76586 1.77871 1.80773 Alpha virt. eigenvalues -- 1.82003 1.85287 1.86384 1.86972 1.89365 Alpha virt. eigenvalues -- 1.91254 1.93670 1.96309 1.98078 2.00666 Alpha virt. eigenvalues -- 2.01022 2.02826 2.06617 2.09615 2.18166 Alpha virt. eigenvalues -- 2.18927 2.20242 2.20720 2.25172 2.26301 Alpha virt. eigenvalues -- 2.30849 2.32235 2.33120 2.33839 2.35475 Alpha virt. eigenvalues -- 2.36619 2.36925 2.37087 2.39177 2.40686 Alpha virt. eigenvalues -- 2.43941 2.45512 2.47475 2.58323 2.61159 Alpha virt. eigenvalues -- 2.61971 2.62301 2.64734 2.65530 2.66000 Alpha virt. eigenvalues -- 2.70020 2.70532 2.75193 2.76287 2.77399 Alpha virt. eigenvalues -- 2.78724 2.81430 2.85685 2.88197 2.89912 Alpha virt. eigenvalues -- 2.92148 2.93445 2.94465 2.95472 2.97843 Alpha virt. eigenvalues -- 3.03746 3.09232 3.10507 3.14372 3.16913 Alpha virt. eigenvalues -- 3.17533 3.18786 3.20614 3.22685 3.23512 Alpha virt. eigenvalues -- 3.24622 3.26889 3.28574 3.30408 3.31742 Alpha virt. eigenvalues -- 3.33310 3.36418 3.38401 3.40612 3.41559 Alpha virt. eigenvalues -- 3.42497 3.44844 3.48586 3.49562 3.50758 Alpha virt. eigenvalues -- 3.51092 3.51220 3.53093 3.53476 3.56799 Alpha virt. eigenvalues -- 3.60652 3.62639 3.65070 3.66975 3.67099 Alpha virt. eigenvalues -- 3.67730 3.69016 3.72650 3.74528 3.76025 Alpha virt. eigenvalues -- 3.77314 3.80076 3.82442 3.84698 3.87941 Alpha virt. eigenvalues -- 3.90264 3.95128 3.97255 3.98906 4.00980 Alpha virt. eigenvalues -- 4.05699 4.11227 4.12499 4.17534 4.18510 Alpha virt. eigenvalues -- 4.21343 4.21821 4.22586 4.22712 4.22964 Alpha virt. eigenvalues -- 4.35739 4.36946 4.39452 4.45273 4.64148 Alpha virt. eigenvalues -- 4.71029 4.87057 4.89254 4.92477 5.02439 Alpha virt. eigenvalues -- 5.06910 5.11713 5.13347 5.32669 5.39768 Alpha virt. eigenvalues -- 5.40513 23.65736 23.93666 23.95650 24.02125 Alpha virt. eigenvalues -- 24.15669 24.17534 24.19895 24.21783 24.32327 Alpha virt. eigenvalues -- 35.74945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.548803 0.019359 0.063546 -0.046014 0.054694 -0.090102 2 C 0.019359 8.479813 -1.690761 0.799991 -1.167821 1.607279 3 C 0.063546 -1.690761 10.082124 -0.796209 -0.372206 -1.070848 4 C -0.046014 0.799991 -0.796209 6.023413 -0.696266 0.824354 5 C 0.054694 -1.167821 -0.372206 -0.696266 10.449006 -1.738256 6 C -0.090102 1.607279 -1.070848 0.824354 -1.738256 8.405693 7 C -0.291648 -2.787183 0.080031 -0.398746 -0.080946 -2.795951 8 N 0.000015 -0.095119 0.163239 -0.054257 0.164567 -0.094929 9 H 0.015292 0.025543 -0.024362 0.003915 0.007208 0.026987 10 H -0.032715 0.026255 0.006217 0.004054 -0.025486 0.022541 11 C -0.034586 -0.081397 0.059829 -0.047717 0.078745 0.019616 12 H 0.000261 0.001509 0.005445 0.015488 -0.063926 -0.099809 13 H 0.000871 0.026056 -0.009479 0.003151 -0.031591 0.006409 14 H -0.001027 -0.016879 0.007456 0.000462 0.054871 0.038369 15 H -0.001452 -0.020170 0.058932 -0.040719 0.357155 -0.070321 16 C -0.023716 -0.168070 0.028625 -0.077496 0.093998 -0.098774 17 H 0.000138 0.004853 0.038874 -0.094130 -0.051592 0.016112 18 H -0.000073 0.019621 -0.080368 0.016590 0.000891 0.017338 19 H -0.000719 -0.016771 -0.038814 -0.011416 0.032139 -0.011135 20 H -0.001276 -0.102279 0.329732 -0.001620 0.090348 -0.022311 21 H 0.412411 0.034180 0.052017 -0.001326 0.007079 -0.016500 22 H 0.399497 0.006674 -0.031865 0.000115 -0.010485 0.026177 23 H 0.433747 -0.108437 -0.060252 0.031827 0.010358 0.000258 7 8 9 10 11 12 1 C -0.291648 0.000015 0.015292 -0.032715 -0.034586 0.000261 2 C -2.787183 -0.095119 0.025543 0.026255 -0.081397 0.001509 3 C 0.080031 0.163239 -0.024362 0.006217 0.059829 0.005445 4 C -0.398746 -0.054257 0.003915 0.004054 -0.047717 0.015488 5 C -0.080946 0.164567 0.007208 -0.025486 0.078745 -0.063926 6 C -2.795951 -0.094929 0.026987 0.022541 0.019616 -0.099809 7 C 13.525390 -0.064962 -0.040293 -0.034385 -0.329419 0.076951 8 N -0.064962 6.817536 0.362459 0.362234 -0.001201 -0.000991 9 H -0.040293 0.362459 0.435239 -0.028775 -0.032819 0.000117 10 H -0.034385 0.362234 -0.028775 0.435312 0.015417 -0.000014 11 C -0.329419 -0.001201 -0.032819 0.015417 5.557783 0.434572 12 H 0.076951 -0.000991 0.000117 -0.000014 0.434572 0.541350 13 H -0.040495 -0.004892 0.006431 0.000144 0.399319 -0.022312 14 H -0.141486 0.014708 -0.005699 0.000082 0.413151 -0.021236 15 H 0.045306 -0.000950 -0.000058 0.000030 -0.001773 0.005317 16 C 0.186834 -0.001651 0.000140 0.000203 -0.025707 -0.000274 17 H 0.000410 -0.000010 0.000000 -0.000000 -0.000298 -0.000001 18 H -0.002611 0.000020 0.000001 0.000001 0.000212 -0.000001 19 H 0.005821 -0.000076 -0.000001 -0.000001 0.000029 0.000002 20 H 0.039492 -0.000924 0.000030 -0.000054 -0.001237 -0.000000 21 H -0.131954 0.014395 0.000089 -0.005675 -0.001003 0.000001 22 H -0.036475 -0.005127 0.000146 0.006303 0.000857 -0.000001 23 H 0.063291 -0.000893 -0.000015 0.000129 0.000288 -0.000000 13 14 15 16 17 18 1 C 0.000871 -0.001027 -0.001452 -0.023716 0.000138 -0.000073 2 C 0.026056 -0.016879 -0.020170 -0.168070 0.004853 0.019621 3 C -0.009479 0.007456 0.058932 0.028625 0.038874 -0.080368 4 C 0.003151 0.000462 -0.040719 -0.077496 -0.094130 0.016590 5 C -0.031591 0.054871 0.357155 0.093998 -0.051592 0.000891 6 C 0.006409 0.038369 -0.070321 -0.098774 0.016112 0.017338 7 C -0.040495 -0.141486 0.045306 0.186834 0.000410 -0.002611 8 N -0.004892 0.014708 -0.000950 -0.001651 -0.000010 0.000020 9 H 0.006431 -0.005699 -0.000058 0.000140 0.000000 0.000001 10 H 0.000144 0.000082 0.000030 0.000203 -0.000000 0.000001 11 C 0.399319 0.413151 -0.001773 -0.025707 -0.000298 0.000212 12 H -0.022312 -0.021236 0.005317 -0.000274 -0.000001 -0.000001 13 H 0.569654 -0.042995 0.000321 -0.000240 0.000000 0.000001 14 H -0.042995 0.550337 0.000173 0.000010 0.000001 -0.000002 15 H 0.000321 0.000173 0.576891 -0.002947 0.005298 0.000156 16 C -0.000240 0.000010 -0.002947 5.365200 0.454966 0.386894 17 H 0.000000 0.000001 0.005298 0.454966 0.556193 -0.025396 18 H 0.000001 -0.000002 0.000156 0.386894 -0.025396 0.570541 19 H -0.000003 0.000000 0.000043 0.399989 -0.025409 -0.040200 20 H -0.000002 -0.000004 -0.000524 -0.004749 -0.000112 0.001624 21 H 0.000001 -0.000010 -0.000004 0.000138 -0.000001 -0.000005 22 H -0.000004 0.000001 -0.000002 -0.000267 -0.000001 0.000004 23 H -0.000001 0.000001 -0.000001 -0.000446 0.000003 -0.000016 19 20 21 22 23 1 C -0.000719 -0.001276 0.412411 0.399497 0.433747 2 C -0.016771 -0.102279 0.034180 0.006674 -0.108437 3 C -0.038814 0.329732 0.052017 -0.031865 -0.060252 4 C -0.011416 -0.001620 -0.001326 0.000115 0.031827 5 C 0.032139 0.090348 0.007079 -0.010485 0.010358 6 C -0.011135 -0.022311 -0.016500 0.026177 0.000258 7 C 0.005821 0.039492 -0.131954 -0.036475 0.063291 8 N -0.000076 -0.000924 0.014395 -0.005127 -0.000893 9 H -0.000001 0.000030 0.000089 0.000146 -0.000015 10 H -0.000001 -0.000054 -0.005675 0.006303 0.000129 11 C 0.000029 -0.001237 -0.001003 0.000857 0.000288 12 H 0.000002 -0.000000 0.000001 -0.000001 -0.000000 13 H -0.000003 -0.000002 0.000001 -0.000004 -0.000001 14 H 0.000000 -0.000004 -0.000010 0.000001 0.000001 15 H 0.000043 -0.000524 -0.000004 -0.000002 -0.000001 16 C 0.399989 -0.004749 0.000138 -0.000267 -0.000446 17 H -0.025409 -0.000112 -0.000001 -0.000001 0.000003 18 H -0.040200 0.001624 -0.000005 0.000004 -0.000016 19 H 0.570477 0.001239 0.000003 -0.000006 -0.000003 20 H 0.001239 0.577951 0.000193 0.000338 0.005112 21 H 0.000003 0.000193 0.549866 -0.042805 -0.021159 22 H -0.000006 0.000338 -0.042805 0.568980 -0.022215 23 H -0.000003 0.005112 -0.021159 -0.022215 0.540132 Mulliken charges: 1 1 C -0.425304 2 C 1.203757 3 C -0.800906 4 C 0.542556 5 C -1.162485 6 C 1.097800 7 C -0.846974 8 N -0.573191 9 H 0.248424 10 H 0.248183 11 C -0.422664 12 H 0.127552 13 H 0.139655 14 H 0.149717 15 H 0.089299 16 C -0.512662 17 H 0.120101 18 H 0.134778 19 H 0.134813 20 H 0.089033 21 H 0.150069 22 H 0.140158 23 H 0.128290 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006787 2 C 1.203757 3 C -0.711873 4 C 0.542556 5 C -1.073185 6 C 1.097800 7 C -0.846974 8 N -0.076584 11 C -0.005739 16 C -0.122971 Electronic spatial extent (au): = 1610.0825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4596 Y= 0.0643 Z= 1.2101 Tot= 1.8971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8205 YY= -55.6934 ZZ= -66.0221 XY= 0.0696 XZ= -3.9034 YZ= 0.0218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0248 YY= 3.1520 ZZ= -7.1768 XY= 0.0696 XZ= -3.9034 YZ= 0.0218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9169 YYY= -0.2614 ZZZ= 1.1861 XYY= -5.6269 XXY= 0.1825 XXZ= 12.2446 XZZ= -2.4303 YZZ= 0.6752 YYZ= 0.7916 XYZ= -0.0693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1154.8081 YYYY= -899.6869 ZZZZ= -99.0324 XXXY= -0.0097 XXXZ= -39.1165 YYYX= -2.2932 YYYZ= 0.0197 ZZZX= -3.9604 ZZZY= 0.0537 XXYY= -332.5468 XXZZ= -224.7766 YYZZ= -175.5142 XXYZ= 0.1638 YYXZ= -3.2417 ZZXY= 2.2644 N-N= 5.149354274093D+02 E-N=-1.971492498650D+03 KE= 4.038335555259D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386092 0.000542952 -0.000654075 2 6 0.000069250 0.000026143 -0.001154415 3 6 0.001080243 -0.000045573 -0.000614766 4 6 0.000869380 0.000015422 0.000417132 5 6 0.000057586 -0.000061827 0.001261286 6 6 -0.000972761 0.000010737 0.000597730 7 6 -0.001821525 0.000117379 -0.001006360 8 7 0.001292513 -0.001468429 0.000725254 9 1 -0.000517910 0.000667092 -0.000173492 10 1 -0.000417833 0.000668607 -0.000354979 11 6 -0.000396195 0.000530370 0.000679917 12 1 0.000192689 -0.000156077 -0.000000497 13 1 0.000168611 -0.000659202 -0.000276296 14 1 -0.000170045 0.000286942 -0.000069275 15 1 -0.000057802 0.000018682 0.000062128 16 6 0.000327644 0.000009609 0.000541502 17 1 -0.000120438 0.000004411 0.000011812 18 1 0.000125469 0.000168371 -0.000139909 19 1 0.000114726 -0.000166094 -0.000135241 20 1 -0.000006519 0.000020349 -0.000052587 21 1 -0.000143066 0.000290047 -0.000108071 22 1 -0.000150225 -0.000665996 0.000274158 23 1 0.000090117 -0.000153913 0.000169043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821525 RMS 0.000547206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659765 RMS 0.000395228 Search for a local minimum. Step number 1 out of a maximum of 118 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 --- 0.00646 0.00676 0.00676 0.01484 0.01547 Eigenvalues --- 0.01558 0.01632 0.01918 0.02045 0.02144 Eigenvalues --- 0.02177 0.02185 0.02190 0.04310 0.07027 Eigenvalues --- 0.07031 0.07073 0.07092 0.07131 0.07133 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23445 0.23480 Eigenvalues --- 0.24957 0.24987 0.24999 0.24999 0.25000 Eigenvalues --- 0.31446 0.31672 0.31676 0.34015 0.34022 Eigenvalues --- 0.34232 0.34242 0.34348 0.34356 0.34650 Eigenvalues --- 0.34789 0.34791 0.35257 0.35306 0.41790 Eigenvalues --- 0.42212 0.44885 0.45246 0.45939 0.46080 Eigenvalues --- 0.46084 0.46767 0.47019 RFO step: Lambda=-5.78221580D-05 EMin= 6.46187144D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297212 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84747 0.00032 0.00000 0.00101 0.00101 2.84848 R2 2.06924 -0.00012 0.00000 -0.00035 -0.00035 2.06889 R3 2.07293 -0.00058 0.00000 -0.00170 -0.00170 2.07123 R4 2.06016 0.00003 0.00000 0.00008 0.00008 2.06023 R5 2.62819 0.00136 0.00000 0.00287 0.00287 2.63106 R6 2.65921 0.00166 0.00000 0.00375 0.00375 2.66296 R7 2.63563 0.00132 0.00000 0.00282 0.00282 2.63844 R8 2.05259 0.00002 0.00000 0.00006 0.00006 2.05265 R9 2.62977 0.00135 0.00000 0.00286 0.00286 2.63263 R10 2.85170 0.00053 0.00000 0.00167 0.00167 2.85337 R11 2.63408 0.00139 0.00000 0.00298 0.00298 2.63706 R12 2.05182 0.00006 0.00000 0.00018 0.00018 2.05199 R13 2.65324 0.00163 0.00000 0.00365 0.00365 2.65689 R14 2.84740 0.00035 0.00000 0.00109 0.00109 2.84850 R15 2.65409 -0.00040 0.00000 -0.00089 -0.00089 2.65320 R16 1.90742 0.00055 0.00000 0.00120 0.00120 1.90862 R17 1.90736 0.00056 0.00000 0.00123 0.00123 1.90859 R18 2.06020 0.00004 0.00000 0.00011 0.00011 2.06030 R19 2.07305 -0.00058 0.00000 -0.00170 -0.00170 2.07135 R20 2.06940 -0.00012 0.00000 -0.00034 -0.00034 2.06905 R21 2.06247 0.00003 0.00000 0.00008 0.00008 2.06255 R22 2.06734 -0.00003 0.00000 -0.00009 -0.00009 2.06725 R23 2.06747 -0.00004 0.00000 -0.00012 -0.00012 2.06735 A1 1.94871 0.00021 0.00000 0.00072 0.00072 1.94943 A2 1.95513 -0.00011 0.00000 -0.00093 -0.00093 1.95420 A3 1.93507 -0.00018 0.00000 -0.00033 -0.00033 1.93474 A4 1.86957 -0.00030 0.00000 -0.00334 -0.00334 1.86623 A5 1.88126 0.00006 0.00000 0.00078 0.00078 1.88204 A6 1.87014 0.00033 0.00000 0.00318 0.00318 1.87332 A7 2.10758 -0.00028 0.00000 -0.00114 -0.00114 2.10644 A8 2.09936 0.00025 0.00000 0.00101 0.00101 2.10037 A9 2.07622 0.00003 0.00000 0.00015 0.00015 2.07637 A10 2.13561 0.00009 0.00000 0.00034 0.00034 2.13595 A11 2.06637 -0.00010 0.00000 -0.00048 -0.00048 2.06589 A12 2.08120 0.00000 0.00000 0.00015 0.00014 2.08135 A13 2.04932 -0.00005 0.00000 -0.00030 -0.00030 2.04902 A14 2.11212 0.00008 0.00000 0.00035 0.00035 2.11248 A15 2.12174 -0.00003 0.00000 -0.00005 -0.00005 2.12169 A16 2.13617 0.00009 0.00000 0.00034 0.00034 2.13651 A17 2.08043 0.00001 0.00000 0.00020 0.00020 2.08063 A18 2.06659 -0.00010 0.00000 -0.00054 -0.00054 2.06605 A19 2.07574 0.00002 0.00000 0.00011 0.00011 2.07585 A20 2.10654 -0.00028 0.00000 -0.00112 -0.00112 2.10542 A21 2.10088 0.00026 0.00000 0.00102 0.00102 2.10191 A22 2.09328 -0.00018 0.00000 -0.00063 -0.00063 2.09264 A23 2.09312 0.00008 0.00000 0.00032 0.00032 2.09345 A24 2.09535 0.00010 0.00000 0.00038 0.00038 2.09573 A25 2.00741 0.00016 0.00000 -0.00141 -0.00143 2.00598 A26 2.00783 0.00015 0.00000 -0.00143 -0.00145 2.00638 A27 1.93866 -0.00061 0.00000 -0.00734 -0.00737 1.93129 A28 1.93515 -0.00018 0.00000 -0.00031 -0.00031 1.93485 A29 1.95549 -0.00011 0.00000 -0.00092 -0.00092 1.95457 A30 1.94916 0.00020 0.00000 0.00067 0.00067 1.94984 A31 1.86985 0.00033 0.00000 0.00318 0.00318 1.87303 A32 1.88078 0.00006 0.00000 0.00078 0.00078 1.88156 A33 1.86938 -0.00029 0.00000 -0.00333 -0.00333 1.86605 A34 1.94059 -0.00012 0.00000 -0.00024 -0.00024 1.94035 A35 1.94685 0.00006 0.00000 0.00016 0.00016 1.94701 A36 1.94693 0.00005 0.00000 0.00003 0.00003 1.94696 A37 1.87802 0.00012 0.00000 0.00125 0.00125 1.87927 A38 1.87798 0.00011 0.00000 0.00112 0.00112 1.87911 A39 1.86983 -0.00022 0.00000 -0.00232 -0.00232 1.86751 D1 2.11538 0.00014 0.00000 0.00182 0.00182 2.11721 D2 -1.01965 0.00011 0.00000 -0.00056 -0.00056 -1.02021 D3 -2.07088 -0.00017 0.00000 -0.00260 -0.00260 -2.07348 D4 1.07727 -0.00021 0.00000 -0.00499 -0.00499 1.07228 D5 0.01735 0.00006 0.00000 0.00058 0.00058 0.01793 D6 -3.11768 0.00002 0.00000 -0.00181 -0.00181 -3.11949 D7 -3.13221 -0.00005 0.00000 -0.00286 -0.00286 -3.13506 D8 0.00712 -0.00002 0.00000 -0.00121 -0.00121 0.00591 D9 0.00291 -0.00002 0.00000 -0.00050 -0.00050 0.00242 D10 -3.14095 0.00002 0.00000 0.00115 0.00115 -3.13980 D11 3.12712 0.00006 0.00000 0.00327 0.00327 3.13039 D12 0.04305 0.00003 0.00000 0.00180 0.00181 0.04486 D13 -0.00803 0.00003 0.00000 0.00093 0.00093 -0.00710 D14 -3.09209 -0.00000 0.00000 -0.00053 -0.00054 -3.09263 D15 0.00219 0.00001 0.00000 0.00010 0.00010 0.00229 D16 3.14152 0.00003 0.00000 0.00145 0.00145 -3.14022 D17 -3.13712 -0.00003 0.00000 -0.00156 -0.00155 -3.13868 D18 0.00221 -0.00001 0.00000 -0.00021 -0.00021 0.00200 D19 -0.00225 -0.00001 0.00000 -0.00014 -0.00014 -0.00239 D20 3.13737 0.00003 0.00000 0.00152 0.00152 3.13889 D21 -3.14157 -0.00003 0.00000 -0.00149 -0.00149 3.14012 D22 -0.00195 0.00001 0.00000 0.00017 0.00017 -0.00178 D23 -3.13615 -0.00001 0.00000 -0.00052 -0.00052 -3.13667 D24 -1.03972 0.00009 0.00000 0.00101 0.00101 -1.03871 D25 1.05060 -0.00011 0.00000 -0.00181 -0.00181 1.04879 D26 0.00309 0.00001 0.00000 0.00088 0.00088 0.00396 D27 2.09951 0.00011 0.00000 0.00241 0.00241 2.10192 D28 -2.09335 -0.00009 0.00000 -0.00041 -0.00041 -2.09376 D29 -0.00279 0.00002 0.00000 0.00057 0.00057 -0.00222 D30 3.13225 0.00005 0.00000 0.00275 0.00275 3.13500 D31 3.14076 -0.00002 0.00000 -0.00108 -0.00108 3.13969 D32 -0.00739 0.00002 0.00000 0.00110 0.00110 -0.00628 D33 0.00796 -0.00003 0.00000 -0.00096 -0.00096 0.00700 D34 3.09196 0.00000 0.00000 0.00050 0.00050 3.09246 D35 -3.12709 -0.00006 0.00000 -0.00313 -0.00313 -3.13022 D36 -0.04310 -0.00003 0.00000 -0.00166 -0.00167 -0.04477 D37 -0.01457 -0.00006 0.00000 -0.00104 -0.00104 -0.01561 D38 2.07359 0.00017 0.00000 0.00217 0.00217 2.07576 D39 -2.11236 -0.00014 0.00000 -0.00227 -0.00227 -2.11463 D40 3.12037 -0.00003 0.00000 0.00117 0.00117 3.12154 D41 -1.07466 0.00020 0.00000 0.00438 0.00438 -1.07028 D42 1.02258 -0.00011 0.00000 -0.00006 -0.00006 1.02252 D43 -2.74563 0.00032 0.00000 0.00787 0.00786 -2.73777 D44 -0.45929 -0.00029 0.00000 -0.00611 -0.00610 -0.46539 D45 0.45356 0.00029 0.00000 0.00643 0.00643 0.45999 D46 2.73990 -0.00031 0.00000 -0.00754 -0.00753 2.73237 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.010708 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-2.889099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001676 0.000605 -0.002397 2 6 0 -0.000337 -0.002700 1.504950 3 6 0 1.196008 -0.002174 2.217166 4 6 0 1.235375 -0.012864 3.612774 5 6 0 0.017142 -0.027162 4.288425 6 6 0 -1.208383 -0.028126 3.621020 7 6 0 -1.217415 -0.011453 2.215181 8 7 0 -2.434950 -0.071694 1.518595 9 1 0 -3.233166 0.284304 2.024767 10 1 0 -2.409390 0.306144 0.582301 11 6 0 -2.503078 -0.052407 4.392582 12 1 0 -2.314764 -0.083459 5.466012 13 1 0 -3.115682 0.834653 4.194340 14 1 0 -3.112396 -0.924623 4.134190 15 1 0 0.013463 -0.038295 5.374229 16 6 0 2.550566 -0.010193 4.354516 17 1 0 2.394064 -0.024682 5.434594 18 1 0 3.159845 -0.881049 4.095496 19 1 0 3.144132 0.877540 4.116964 20 1 0 2.128353 0.006320 1.659918 21 1 0 -0.524860 -0.868571 -0.409706 22 1 0 -0.489046 0.891374 -0.411111 23 1 0 1.020879 -0.015037 -0.389149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507352 0.000000 3 C 2.520495 1.392298 0.000000 4 C 3.819903 2.443360 1.396204 0.000000 5 C 4.290939 2.783637 2.383372 1.393126 0.000000 6 C 3.820238 2.436755 2.784344 2.443820 1.395471 7 C 2.530608 1.409179 2.413441 2.823021 2.413031 8 N 2.873289 2.435629 3.698201 4.226149 3.699554 9 H 3.828065 3.286908 4.442597 4.751625 3.973117 10 H 2.499692 2.598115 3.970735 4.750773 4.442354 11 C 5.058897 3.821597 4.291642 3.819123 2.522498 12 H 5.939399 4.588367 4.784049 4.005367 2.612980 13 H 5.293973 4.199923 4.816654 4.470817 3.250563 14 H 5.259738 4.177052 4.805022 4.472840 3.259331 15 H 5.376779 3.869467 3.371463 2.143931 1.085867 16 C 5.047737 3.824551 2.530446 1.509939 2.534343 17 H 5.940120 4.601710 3.433320 2.159103 2.638838 18 H 5.248244 4.179614 2.856081 2.165721 3.262350 19 H 5.254824 4.181522 2.859775 2.165728 3.259747 20 H 2.699274 2.134342 1.086216 2.147422 3.371554 21 H 1.094810 2.165817 3.257681 4.473367 4.803558 22 H 1.096049 2.170137 3.247411 4.470227 4.815140 23 H 1.090228 2.151894 2.612225 4.007668 4.784071 6 7 8 9 10 6 C 0.000000 7 C 1.405967 0.000000 8 N 2.434453 1.404013 0.000000 9 H 2.597188 2.046212 1.009997 0.000000 10 H 3.284505 2.046453 1.009981 1.661263 0.000000 11 C 1.507360 2.528969 2.874860 2.500590 3.828261 12 H 2.152008 3.431802 3.949264 3.580626 4.900141 13 H 2.170455 2.869910 2.905937 2.241368 3.718198 14 H 2.166176 2.847355 2.833330 2.434288 3.824255 15 H 2.136995 3.390481 4.567467 4.675849 5.380653 16 C 3.829887 4.332948 5.735993 6.242277 6.239459 17 H 4.033197 4.838138 6.217446 6.586965 6.835742 18 H 4.475938 4.842746 6.212665 6.820305 6.690915 19 H 4.473318 4.840473 6.227257 6.737889 6.607718 20 H 3.870518 3.391577 4.566157 5.381103 4.673570 21 H 4.173763 2.846807 2.828745 3.819777 2.432176 22 H 4.197739 2.871068 2.904791 3.719171 2.239884 23 H 4.588163 3.434022 3.947842 4.900357 3.579611 11 12 13 14 15 11 C 0.000000 12 H 1.090265 0.000000 13 H 1.096111 1.761122 0.000000 14 H 1.094895 1.765651 1.760307 0.000000 15 H 2.701260 2.330473 3.456259 3.477681 0.000000 16 C 5.053964 4.991215 5.731125 5.740547 2.734501 17 H 5.006851 4.709299 5.712616 5.729053 2.381405 18 H 5.730934 5.699633 6.506585 6.272512 3.499302 19 H 5.729900 5.704647 6.260439 6.510932 3.495792 20 H 5.377830 5.851128 5.882969 5.869764 4.274442 21 H 5.257513 6.192271 5.550726 5.229290 5.867968 22 H 5.293630 6.230901 5.302133 5.553340 5.881068 23 H 5.940086 6.738999 6.232293 6.194507 5.850808 16 17 18 19 20 16 C 0.000000 17 H 1.091453 0.000000 18 H 1.093939 1.764361 0.000000 19 H 1.093993 1.764301 1.758790 0.000000 20 H 2.727526 3.784143 2.789881 2.797839 0.000000 21 H 5.735231 6.586965 5.820142 6.082857 3.476826 22 H 5.723921 6.582078 6.063447 5.805483 3.453007 23 H 4.984208 5.983454 5.043530 5.060628 2.329299 21 22 23 21 H 0.000000 22 H 1.760310 0.000000 23 H 1.765857 1.761231 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119404 2.532436 -0.014363 2 6 0 -0.379591 1.219178 -0.002488 3 6 0 1.012346 1.187704 0.000965 4 6 0 1.733227 -0.007999 0.004184 5 6 0 1.005038 -1.195656 0.001007 6 6 0 -0.390258 -1.217553 -0.002330 7 6 0 -1.089773 0.002043 0.000224 8 7 0 -2.492359 0.008858 -0.062708 9 1 0 -2.938943 -0.820738 0.301195 10 1 0 -2.931432 0.840502 0.305594 11 6 0 -1.137813 -2.526428 -0.014252 12 1 0 -0.445719 -3.368595 -0.035165 13 1 0 -1.770337 -2.645897 0.872935 14 1 0 -1.793787 -2.610404 -0.886858 15 1 0 1.536030 -2.142839 0.000816 16 6 0 3.243156 -0.006688 0.009657 17 1 0 3.638288 -1.024102 0.006595 18 1 0 3.647798 0.509391 -0.865917 19 1 0 3.641400 0.501451 0.892844 20 1 0 1.549898 2.131581 0.000543 21 1 0 -1.776573 2.618858 -0.885722 22 1 0 -1.749366 2.656194 0.873981 23 1 0 -0.422310 3.370363 -0.037511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7355898 1.2562134 0.7392412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.5496518438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.05D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262301/Gau-265771.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 0.000007 0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8741547. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1265 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 585 489. Error on total polarization charges = 0.01692 SCF Done: E(RB3LYP) = -405.684653186 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166634 0.000093267 -0.000063023 2 6 -0.000026645 -0.000004913 0.000108899 3 6 -0.000022900 -0.000013826 0.000044548 4 6 -0.000035182 0.000010603 -0.000051101 5 6 0.000061466 -0.000000453 -0.000019638 6 6 0.000070535 -0.000011908 -0.000105517 7 6 0.000042209 0.000209230 0.000046259 8 7 0.000344522 -0.000749912 0.000186968 9 1 -0.000202064 0.000296836 -0.000024496 10 1 -0.000125397 0.000295070 -0.000155399 11 6 0.000022633 0.000091852 0.000179927 12 1 0.000068275 -0.000038743 -0.000085491 13 1 -0.000006368 -0.000049319 -0.000090463 14 1 -0.000054546 0.000000124 -0.000032056 15 1 -0.000019997 -0.000008313 -0.000029112 16 6 -0.000030031 -0.000023803 0.000139471 17 1 -0.000053289 -0.000002134 -0.000056324 18 1 0.000010440 0.000013542 -0.000046455 19 1 0.000001107 -0.000008720 -0.000051007 20 1 -0.000036720 -0.000006980 -0.000000439 21 1 -0.000053766 -0.000001392 -0.000034646 22 1 -0.000082679 -0.000051628 0.000038488 23 1 -0.000038236 -0.000038479 0.000100607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749912 RMS 0.000133660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251873 RMS 0.000063263 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.19D-05 DEPred=-2.89D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9269D-02 Trust test= 1.10D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00646 0.00675 0.00676 0.01486 0.01547 Eigenvalues --- 0.01557 0.01632 0.01925 0.02026 0.02144 Eigenvalues --- 0.02178 0.02186 0.02192 0.03668 0.06912 Eigenvalues --- 0.07039 0.07072 0.07088 0.07123 0.07126 Eigenvalues --- 0.15364 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.23445 0.23491 Eigenvalues --- 0.24891 0.24959 0.24995 0.25000 0.25038 Eigenvalues --- 0.31525 0.31674 0.31824 0.33988 0.34019 Eigenvalues --- 0.34236 0.34281 0.34349 0.34357 0.34658 Eigenvalues --- 0.34790 0.34818 0.35260 0.35312 0.42012 Eigenvalues --- 0.42232 0.44819 0.45109 0.45272 0.46082 Eigenvalues --- 0.46650 0.46799 0.53086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.72765840D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36354 -0.36354 Iteration 1 RMS(Cart)= 0.00076252 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84848 -0.00004 0.00037 -0.00044 -0.00007 2.84841 R2 2.06889 0.00004 -0.00013 0.00024 0.00011 2.06900 R3 2.07123 -0.00002 -0.00062 0.00043 -0.00018 2.07105 R4 2.06023 -0.00007 0.00003 -0.00025 -0.00022 2.06001 R5 2.63106 -0.00008 0.00104 -0.00102 0.00002 2.63108 R6 2.66296 -0.00012 0.00137 -0.00141 -0.00005 2.66291 R7 2.63844 -0.00010 0.00102 -0.00107 -0.00005 2.63839 R8 2.05265 -0.00003 0.00002 -0.00012 -0.00009 2.05256 R9 2.63263 -0.00011 0.00104 -0.00111 -0.00007 2.63256 R10 2.85337 -0.00007 0.00061 -0.00074 -0.00013 2.85324 R11 2.63706 -0.00007 0.00108 -0.00103 0.00005 2.63711 R12 2.05199 -0.00003 0.00006 -0.00014 -0.00008 2.05191 R13 2.65689 -0.00014 0.00133 -0.00143 -0.00010 2.65679 R14 2.84850 -0.00004 0.00040 -0.00046 -0.00006 2.84843 R15 2.65320 -0.00001 -0.00032 0.00023 -0.00009 2.65311 R16 1.90862 0.00025 0.00044 0.00026 0.00069 1.90931 R17 1.90859 0.00025 0.00045 0.00025 0.00069 1.90928 R18 2.06030 -0.00007 0.00004 -0.00026 -0.00022 2.06008 R19 2.07135 -0.00002 -0.00062 0.00043 -0.00019 2.07116 R20 2.06905 0.00004 -0.00013 0.00022 0.00010 2.06915 R21 2.06255 -0.00005 0.00003 -0.00018 -0.00015 2.06240 R22 2.06725 0.00001 -0.00003 0.00004 0.00001 2.06726 R23 2.06735 0.00001 -0.00004 0.00005 0.00001 2.06736 A1 1.94943 0.00004 0.00026 -0.00008 0.00018 1.94961 A2 1.95420 -0.00004 -0.00034 0.00000 -0.00034 1.95387 A3 1.93474 -0.00009 -0.00012 -0.00039 -0.00051 1.93422 A4 1.86623 -0.00004 -0.00121 0.00042 -0.00079 1.86544 A5 1.88204 0.00003 0.00028 0.00003 0.00031 1.88235 A6 1.87332 0.00011 0.00115 0.00005 0.00120 1.87452 A7 2.10644 -0.00003 -0.00042 0.00019 -0.00023 2.10621 A8 2.10037 0.00000 0.00037 -0.00030 0.00007 2.10044 A9 2.07637 0.00003 0.00005 0.00011 0.00016 2.07653 A10 2.13595 -0.00001 0.00012 -0.00014 -0.00002 2.13593 A11 2.06589 -0.00001 -0.00018 0.00002 -0.00015 2.06574 A12 2.08135 0.00003 0.00005 0.00012 0.00017 2.08152 A13 2.04902 -0.00001 -0.00011 0.00005 -0.00006 2.04896 A14 2.11248 0.00005 0.00013 0.00010 0.00022 2.11270 A15 2.12169 -0.00004 -0.00002 -0.00014 -0.00016 2.12152 A16 2.13651 -0.00001 0.00012 -0.00014 -0.00001 2.13650 A17 2.08063 0.00002 0.00007 0.00010 0.00017 2.08080 A18 2.06605 -0.00002 -0.00020 0.00003 -0.00016 2.06589 A19 2.07585 0.00003 0.00004 0.00012 0.00016 2.07601 A20 2.10542 -0.00003 -0.00041 0.00017 -0.00023 2.10519 A21 2.10191 0.00000 0.00037 -0.00029 0.00008 2.10198 A22 2.09264 -0.00004 -0.00023 0.00001 -0.00022 2.09242 A23 2.09345 0.00002 0.00012 -0.00005 0.00006 2.09351 A24 2.09573 0.00002 0.00014 -0.00006 0.00008 2.09581 A25 2.00598 0.00001 -0.00052 -0.00077 -0.00130 2.00468 A26 2.00638 0.00001 -0.00053 -0.00078 -0.00132 2.00507 A27 1.93129 -0.00020 -0.00268 -0.00110 -0.00380 1.92749 A28 1.93485 -0.00009 -0.00011 -0.00041 -0.00052 1.93433 A29 1.95457 -0.00004 -0.00033 -0.00000 -0.00033 1.95424 A30 1.94984 0.00003 0.00024 -0.00009 0.00015 1.94999 A31 1.87303 0.00011 0.00115 0.00006 0.00121 1.87424 A32 1.88156 0.00004 0.00028 0.00004 0.00032 1.88188 A33 1.86605 -0.00004 -0.00121 0.00044 -0.00077 1.86527 A34 1.94035 -0.00006 -0.00009 -0.00027 -0.00035 1.94000 A35 1.94701 -0.00001 0.00006 -0.00014 -0.00009 1.94692 A36 1.94696 -0.00003 0.00001 -0.00029 -0.00027 1.94669 A37 1.87927 0.00006 0.00045 0.00014 0.00059 1.87986 A38 1.87911 0.00006 0.00041 0.00017 0.00057 1.87968 A39 1.86751 -0.00001 -0.00084 0.00044 -0.00040 1.86711 D1 2.11721 0.00001 0.00066 -0.00103 -0.00037 2.11684 D2 -1.02021 0.00001 -0.00020 -0.00022 -0.00043 -1.02064 D3 -2.07348 -0.00004 -0.00095 -0.00054 -0.00149 -2.07497 D4 1.07228 -0.00004 -0.00181 0.00027 -0.00155 1.07073 D5 0.01793 0.00001 0.00021 -0.00075 -0.00054 0.01739 D6 -3.11949 0.00001 -0.00066 0.00006 -0.00060 -3.12009 D7 -3.13506 0.00000 -0.00104 0.00090 -0.00014 -3.13520 D8 0.00591 -0.00000 -0.00044 0.00014 -0.00030 0.00561 D9 0.00242 -0.00000 -0.00018 0.00010 -0.00008 0.00234 D10 -3.13980 -0.00001 0.00042 -0.00066 -0.00024 -3.14004 D11 3.13039 0.00000 0.00119 -0.00083 0.00036 3.13075 D12 0.04486 0.00003 0.00066 0.00141 0.00207 0.04693 D13 -0.00710 0.00001 0.00034 -0.00004 0.00030 -0.00680 D14 -3.09263 0.00004 -0.00019 0.00221 0.00201 -3.09062 D15 0.00229 -0.00000 0.00004 -0.00021 -0.00017 0.00212 D16 -3.14022 -0.00001 0.00053 -0.00076 -0.00024 -3.14046 D17 -3.13868 0.00000 -0.00057 0.00056 -0.00001 -3.13868 D18 0.00200 -0.00000 -0.00008 -0.00000 -0.00008 0.00192 D19 -0.00239 0.00000 -0.00005 0.00026 0.00020 -0.00219 D20 3.13889 -0.00000 0.00055 -0.00059 -0.00004 3.13885 D21 3.14012 0.00001 -0.00054 0.00082 0.00028 3.14040 D22 -0.00178 -0.00000 0.00006 -0.00003 0.00003 -0.00175 D23 -3.13667 -0.00000 -0.00019 0.00046 0.00027 -3.13640 D24 -1.03871 0.00002 0.00037 0.00036 0.00072 -1.03799 D25 1.04879 -0.00001 -0.00066 0.00062 -0.00003 1.04876 D26 0.00396 -0.00000 0.00032 -0.00012 0.00020 0.00416 D27 2.10192 0.00002 0.00088 -0.00022 0.00065 2.10257 D28 -2.09376 -0.00002 -0.00015 0.00004 -0.00011 -2.09386 D29 -0.00222 -0.00000 0.00021 -0.00020 0.00001 -0.00221 D30 3.13500 -0.00000 0.00100 -0.00089 0.00011 3.13511 D31 3.13969 0.00001 -0.00039 0.00064 0.00025 3.13994 D32 -0.00628 0.00001 0.00040 -0.00005 0.00035 -0.00594 D33 0.00700 -0.00000 -0.00035 0.00008 -0.00027 0.00673 D34 3.09246 -0.00004 0.00018 -0.00217 -0.00198 3.09047 D35 -3.13022 -0.00000 -0.00114 0.00077 -0.00036 -3.13059 D36 -0.04477 -0.00003 -0.00061 -0.00148 -0.00208 -0.04685 D37 -0.01561 -0.00001 -0.00038 0.00049 0.00011 -0.01550 D38 2.07576 0.00004 0.00079 0.00028 0.00107 2.07683 D39 -2.11463 -0.00002 -0.00083 0.00078 -0.00005 -2.11468 D40 3.12154 -0.00001 0.00042 -0.00021 0.00021 3.12175 D41 -1.07028 0.00003 0.00159 -0.00042 0.00117 -1.06911 D42 1.02252 -0.00002 -0.00002 0.00008 0.00005 1.02257 D43 -2.73777 0.00013 0.00286 0.00054 0.00339 -2.73438 D44 -0.46539 -0.00016 -0.00222 -0.00265 -0.00486 -0.47024 D45 0.45999 0.00016 0.00234 0.00279 0.00512 0.46510 D46 2.73237 -0.00012 -0.00274 -0.00040 -0.00313 2.72924 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.004900 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-2.358084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001828 0.000903 -0.002305 2 6 0 -0.000429 -0.002644 1.505001 3 6 0 1.195971 -0.002095 2.217143 4 6 0 1.235404 -0.012841 3.612723 5 6 0 0.017193 -0.027011 4.288340 6 6 0 -1.208337 -0.028038 3.620890 7 6 0 -1.217552 -0.011577 2.215103 8 7 0 -2.434948 -0.074287 1.518588 9 1 0 -3.232566 0.284900 2.024183 10 1 0 -2.409579 0.306490 0.583084 11 6 0 -2.502845 -0.052038 4.392709 12 1 0 -2.313771 -0.082728 5.465898 13 1 0 -3.115594 0.834548 4.193344 14 1 0 -3.112447 -0.924237 4.134711 15 1 0 0.013311 -0.038222 5.374101 16 6 0 2.550406 -0.010456 4.354663 17 1 0 2.393344 -0.025230 5.434576 18 1 0 3.159804 -0.881076 4.095109 19 1 0 3.143988 0.877252 4.117036 20 1 0 2.128152 0.006310 1.659717 21 1 0 -0.524211 -0.868442 -0.410047 22 1 0 -0.490277 0.890989 -0.410583 23 1 0 1.021192 -0.014017 -0.388327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507312 0.000000 3 C 2.520305 1.392308 0.000000 4 C 3.819729 2.443334 1.396178 0.000000 5 C 4.290764 2.783502 2.383274 1.393089 0.000000 6 C 3.820063 2.436529 2.784219 2.443802 1.395498 7 C 2.530601 1.409153 2.413543 2.823178 2.413120 8 N 2.873438 2.435611 3.698211 4.226187 3.699562 9 H 3.827350 3.286174 4.442020 4.751301 3.972988 10 H 2.500189 2.597980 3.970563 4.750430 4.441776 11 C 5.058887 3.821437 4.291482 3.818955 2.522322 12 H 5.938875 4.587664 4.783221 4.004470 2.612114 13 H 5.293085 4.199087 4.816112 4.470612 3.250487 14 H 5.260180 4.177244 4.805193 4.472910 3.259335 15 H 5.376561 3.869288 3.371405 2.143970 1.085825 16 C 5.047628 3.824577 2.530524 1.509871 2.534135 17 H 5.939672 4.601328 3.433090 2.158732 2.638172 18 H 5.247809 4.179399 2.855871 2.165605 3.262326 19 H 5.254534 4.181423 2.859653 2.165477 3.259430 20 H 2.698815 2.134215 1.086166 2.147464 3.371486 21 H 1.094866 2.165956 3.257562 4.473363 4.803745 22 H 1.095952 2.169791 3.247457 4.470109 4.814575 23 H 1.090110 2.151402 2.611353 4.006781 4.783242 6 7 8 9 10 6 C 0.000000 7 C 1.405914 0.000000 8 N 2.434418 1.403965 0.000000 9 H 2.597096 2.045637 1.010364 0.000000 10 H 3.283773 2.045870 1.010348 1.659681 0.000000 11 C 1.507326 2.528949 2.875009 2.501187 3.827596 12 H 2.151517 3.431388 3.949178 3.581164 4.899239 13 H 2.170112 2.869133 2.905783 2.240771 3.716353 14 H 2.166292 2.847538 2.832935 2.435317 3.823973 15 H 2.136884 3.390428 4.567302 4.675690 5.379876 16 C 3.829736 4.333039 5.735952 6.241885 6.239128 17 H 4.032563 4.837743 6.216894 6.586184 6.834843 18 H 4.475848 4.842695 6.212135 6.819870 6.690490 19 H 4.473080 4.840496 6.227510 6.737311 6.607321 20 H 3.870341 3.391535 4.565993 5.380311 4.673355 21 H 4.174058 2.847166 2.828645 3.819798 2.433390 22 H 4.196785 2.870154 2.904342 3.716931 2.238913 23 H 4.587464 3.433632 3.947767 4.899389 3.580022 11 12 13 14 15 11 C 0.000000 12 H 1.090149 0.000000 13 H 1.096012 1.761735 0.000000 14 H 1.094948 1.765808 1.759765 0.000000 15 H 2.700807 2.329317 3.456293 3.477280 0.000000 16 C 5.053564 4.990018 5.730934 5.740320 2.734387 17 H 5.005883 4.707570 5.712117 5.728141 2.380837 18 H 5.730747 5.698811 6.506431 6.272525 3.499521 19 H 5.729424 5.703344 6.260193 6.510658 3.495633 20 H 5.377618 5.850267 5.882356 5.869872 4.274481 21 H 5.258134 6.192463 5.550373 5.230382 5.868097 22 H 5.292575 6.229469 5.300153 5.552524 5.880442 23 H 5.939578 6.737852 6.230953 6.194623 5.849956 16 17 18 19 20 16 C 0.000000 17 H 1.091374 0.000000 18 H 1.093944 1.764683 0.000000 19 H 1.093999 1.764611 1.758536 0.000000 20 H 2.727877 3.784294 2.789783 2.798013 0.000000 21 H 5.735143 6.586558 5.819670 6.082566 3.476226 22 H 5.724153 6.581840 6.063379 5.805808 3.453255 23 H 4.983419 5.982401 5.042485 5.059538 2.328145 21 22 23 21 H 0.000000 22 H 1.759759 0.000000 23 H 1.766008 1.761837 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119473 2.532331 -0.013712 2 6 0 -0.379768 1.219055 -0.002197 3 6 0 1.012185 1.187804 0.001099 4 6 0 1.733221 -0.007776 0.004148 5 6 0 1.005146 -1.195460 0.001171 6 6 0 -0.390175 -1.217452 -0.002050 7 6 0 -1.089938 0.001941 0.000404 8 7 0 -2.492371 0.008606 -0.064816 9 1 0 -2.938600 -0.820208 0.302310 10 1 0 -2.931259 0.839451 0.306503 11 6 0 -1.137319 -2.526525 -0.013616 12 1 0 -0.444607 -3.368039 -0.034276 13 1 0 -1.770397 -2.645169 0.873165 14 1 0 -1.793451 -2.611030 -0.886118 15 1 0 1.536029 -2.142656 0.000820 16 6 0 3.243084 -0.006591 0.009144 17 1 0 3.637743 -1.024103 0.005729 18 1 0 3.647406 0.510067 -0.866243 19 1 0 3.641371 0.501642 0.892263 20 1 0 1.549417 2.131804 0.000534 21 1 0 -1.776543 2.619325 -0.885161 22 1 0 -1.750322 2.654946 0.874041 23 1 0 -0.421962 3.369774 -0.036207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7357233 1.2562806 0.7392926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.5641281678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.05D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262301/Gau-265771.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 0.000003 -0.000046 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8762043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 756 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1419 436. Error on total polarization charges = 0.01692 SCF Done: E(RB3LYP) = -405.684656185 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032893 -0.000012286 0.000001839 2 6 -0.000044080 -0.000000502 0.000108011 3 6 -0.000056482 -0.000003322 0.000040739 4 6 -0.000067083 -0.000008291 -0.000055012 5 6 0.000010941 0.000003863 -0.000058937 6 6 0.000064779 0.000000365 -0.000099958 7 6 0.000318703 0.000050647 0.000187488 8 7 -0.000147775 -0.000254967 -0.000086988 9 1 -0.000043444 0.000103659 0.000000428 10 1 -0.000021910 0.000101766 -0.000035489 11 6 0.000016191 -0.000014180 0.000028159 12 1 -0.000008652 0.000005023 -0.000014433 13 1 -0.000016097 0.000032746 -0.000000212 14 1 0.000001989 -0.000018155 -0.000002267 15 1 -0.000000767 0.000000002 -0.000002240 16 6 -0.000011114 -0.000004971 0.000015999 17 1 0.000003231 -0.000002566 -0.000014977 18 1 -0.000006390 -0.000006172 -0.000001535 19 1 -0.000002423 0.000007719 0.000002824 20 1 0.000001304 0.000000421 -0.000000699 21 1 0.000000592 -0.000019411 0.000001746 22 1 -0.000008925 0.000032123 -0.000013904 23 1 -0.000015480 0.000006488 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318703 RMS 0.000066978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247933 RMS 0.000036633 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.00D-06 DEPred=-2.36D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D-01 3.3358D-02 Trust test= 1.27D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00644 0.00666 0.00676 0.01485 0.01547 Eigenvalues --- 0.01558 0.01631 0.01949 0.01990 0.02144 Eigenvalues --- 0.02178 0.02187 0.02191 0.02552 0.07043 Eigenvalues --- 0.07071 0.07089 0.07120 0.07128 0.07138 Eigenvalues --- 0.15900 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16294 0.23445 0.23490 Eigenvalues --- 0.24878 0.24956 0.25000 0.25007 0.25053 Eigenvalues --- 0.31520 0.31674 0.31890 0.34018 0.34149 Eigenvalues --- 0.34236 0.34293 0.34351 0.34357 0.34644 Eigenvalues --- 0.34781 0.34790 0.35266 0.35316 0.42022 Eigenvalues --- 0.42231 0.43971 0.45256 0.46082 0.46626 Eigenvalues --- 0.46787 0.47582 0.54235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.06551701D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36972 -0.29481 -0.07491 Iteration 1 RMS(Cart)= 0.00053557 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84841 0.00001 0.00005 0.00001 0.00006 2.84847 R2 2.06900 0.00002 0.00001 0.00004 0.00006 2.06905 R3 2.07105 0.00003 -0.00020 0.00023 0.00003 2.07108 R4 2.06001 -0.00001 -0.00008 -0.00000 -0.00008 2.05993 R5 2.63108 -0.00008 0.00022 -0.00031 -0.00008 2.63100 R6 2.66291 -0.00011 0.00026 -0.00043 -0.00016 2.66275 R7 2.63839 -0.00009 0.00019 -0.00032 -0.00012 2.63827 R8 2.05256 0.00000 -0.00003 0.00002 -0.00001 2.05255 R9 2.63256 -0.00008 0.00019 -0.00030 -0.00012 2.63244 R10 2.85324 -0.00001 0.00008 -0.00009 -0.00001 2.85323 R11 2.63711 -0.00007 0.00024 -0.00031 -0.00007 2.63704 R12 2.05191 -0.00000 -0.00002 0.00000 -0.00001 2.05190 R13 2.65679 -0.00012 0.00024 -0.00043 -0.00019 2.65660 R14 2.84843 0.00001 0.00006 0.00001 0.00007 2.84850 R15 2.65311 0.00025 -0.00010 0.00069 0.00059 2.65370 R16 1.90931 0.00007 0.00035 -0.00002 0.00033 1.90964 R17 1.90928 0.00007 0.00035 -0.00002 0.00033 1.90961 R18 2.06008 -0.00002 -0.00007 -0.00001 -0.00008 2.06000 R19 2.07116 0.00004 -0.00020 0.00023 0.00003 2.07119 R20 2.06915 0.00001 0.00001 0.00004 0.00005 2.06920 R21 2.06240 -0.00002 -0.00005 -0.00002 -0.00007 2.06233 R22 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 R23 2.06736 0.00001 -0.00001 0.00002 0.00002 2.06737 A1 1.94961 -0.00001 0.00012 -0.00015 -0.00003 1.94959 A2 1.95387 0.00000 -0.00019 0.00014 -0.00005 1.95382 A3 1.93422 0.00001 -0.00022 0.00016 -0.00005 1.93417 A4 1.86544 0.00001 -0.00054 0.00041 -0.00014 1.86530 A5 1.88235 -0.00000 0.00017 -0.00012 0.00005 1.88240 A6 1.87452 -0.00001 0.00068 -0.00046 0.00023 1.87475 A7 2.10621 -0.00001 -0.00017 0.00006 -0.00011 2.10609 A8 2.10044 0.00001 0.00010 -0.00003 0.00007 2.10051 A9 2.07653 0.00000 0.00007 -0.00003 0.00004 2.07657 A10 2.13593 -0.00001 0.00002 -0.00005 -0.00003 2.13590 A11 2.06574 0.00000 -0.00009 0.00007 -0.00002 2.06571 A12 2.08152 0.00000 0.00007 -0.00002 0.00005 2.08157 A13 2.04896 0.00000 -0.00004 0.00005 0.00000 2.04896 A14 2.11270 0.00001 0.00011 -0.00003 0.00008 2.11278 A15 2.12152 -0.00001 -0.00006 -0.00002 -0.00008 2.12144 A16 2.13650 -0.00001 0.00002 -0.00004 -0.00002 2.13648 A17 2.08080 0.00000 0.00008 -0.00003 0.00005 2.08085 A18 2.06589 0.00000 -0.00010 0.00007 -0.00003 2.06586 A19 2.07601 0.00000 0.00007 -0.00004 0.00003 2.07604 A20 2.10519 -0.00001 -0.00017 0.00006 -0.00011 2.10508 A21 2.10198 0.00001 0.00011 -0.00003 0.00008 2.10206 A22 2.09242 0.00001 -0.00013 0.00011 -0.00002 2.09240 A23 2.09351 -0.00000 0.00005 -0.00004 0.00001 2.09352 A24 2.09581 -0.00001 0.00006 -0.00005 0.00001 2.09581 A25 2.00468 -0.00002 -0.00059 -0.00036 -0.00095 2.00372 A26 2.00507 -0.00002 -0.00060 -0.00035 -0.00096 2.00411 A27 1.92749 -0.00005 -0.00196 0.00000 -0.00197 1.92553 A28 1.93433 0.00001 -0.00022 0.00016 -0.00006 1.93427 A29 1.95424 0.00000 -0.00019 0.00013 -0.00006 1.95418 A30 1.94999 -0.00001 0.00011 -0.00014 -0.00003 1.94995 A31 1.87424 -0.00001 0.00069 -0.00045 0.00023 1.87447 A32 1.88188 -0.00000 0.00018 -0.00012 0.00006 1.88194 A33 1.86527 0.00001 -0.00054 0.00041 -0.00013 1.86514 A34 1.94000 0.00000 -0.00015 0.00009 -0.00005 1.93995 A35 1.94692 -0.00001 -0.00002 -0.00005 -0.00007 1.94686 A36 1.94669 -0.00000 -0.00010 0.00004 -0.00005 1.94663 A37 1.87986 0.00000 0.00031 -0.00018 0.00013 1.87999 A38 1.87968 -0.00000 0.00030 -0.00018 0.00012 1.87980 A39 1.86711 0.00001 -0.00032 0.00026 -0.00006 1.86705 D1 2.11684 -0.00001 0.00000 -0.00063 -0.00063 2.11621 D2 -1.02064 -0.00001 -0.00020 -0.00047 -0.00067 -1.02131 D3 -2.07497 -0.00000 -0.00075 -0.00011 -0.00085 -2.07583 D4 1.07073 -0.00000 -0.00095 0.00005 -0.00090 1.06984 D5 0.01739 -0.00000 -0.00015 -0.00048 -0.00063 0.01676 D6 -3.12009 -0.00000 -0.00036 -0.00032 -0.00068 -3.12076 D7 -3.13520 0.00000 -0.00026 0.00021 -0.00005 -3.13525 D8 0.00561 -0.00000 -0.00020 0.00012 -0.00008 0.00553 D9 0.00234 0.00000 -0.00007 0.00005 -0.00001 0.00232 D10 -3.14004 -0.00000 -0.00000 -0.00004 -0.00004 -3.14008 D11 3.13075 0.00000 0.00038 -0.00013 0.00025 3.13100 D12 0.04693 -0.00000 0.00090 -0.00058 0.00032 0.04725 D13 -0.00680 0.00000 0.00018 0.00003 0.00021 -0.00659 D14 -3.09062 -0.00000 0.00070 -0.00043 0.00028 -3.09034 D15 0.00212 -0.00000 -0.00005 -0.00012 -0.00018 0.00194 D16 -3.14046 -0.00000 0.00002 -0.00011 -0.00009 -3.14055 D17 -3.13868 -0.00000 -0.00012 -0.00003 -0.00015 -3.13883 D18 0.00192 -0.00000 -0.00004 -0.00002 -0.00006 0.00186 D19 -0.00219 0.00000 0.00006 0.00011 0.00018 -0.00201 D20 3.13885 0.00000 0.00010 0.00003 0.00013 3.13898 D21 3.14040 0.00000 -0.00001 0.00010 0.00009 3.14049 D22 -0.00175 0.00000 0.00003 0.00002 0.00005 -0.00170 D23 -3.13640 0.00000 0.00006 0.00022 0.00028 -3.13612 D24 -1.03799 -0.00000 0.00034 0.00002 0.00037 -1.03762 D25 1.04876 0.00000 -0.00015 0.00036 0.00021 1.04897 D26 0.00416 0.00000 0.00014 0.00024 0.00037 0.00453 D27 2.10257 -0.00000 0.00042 0.00004 0.00046 2.10303 D28 -2.09386 0.00000 -0.00007 0.00037 0.00030 -2.09356 D29 -0.00221 -0.00000 0.00005 -0.00004 0.00001 -0.00219 D30 3.13511 -0.00000 0.00025 -0.00019 0.00005 3.13516 D31 3.13994 0.00000 0.00001 0.00004 0.00006 3.13999 D32 -0.00594 0.00000 0.00021 -0.00012 0.00010 -0.00584 D33 0.00673 -0.00000 -0.00017 -0.00004 -0.00021 0.00653 D34 3.09047 0.00000 -0.00070 0.00042 -0.00028 3.09020 D35 -3.13059 -0.00000 -0.00037 0.00012 -0.00025 -3.13084 D36 -0.04685 0.00000 -0.00089 0.00058 -0.00032 -0.04717 D37 -0.01550 0.00000 -0.00004 0.00038 0.00034 -0.01516 D38 2.07683 -0.00000 0.00056 0.00000 0.00056 2.07739 D39 -2.11468 0.00001 -0.00019 0.00052 0.00033 -2.11435 D40 3.12175 0.00000 0.00017 0.00022 0.00038 3.12213 D41 -1.06911 -0.00000 0.00076 -0.00016 0.00060 -1.06850 D42 1.02257 0.00000 0.00002 0.00036 0.00037 1.02294 D43 -2.73438 0.00006 0.00184 0.00062 0.00246 -2.73192 D44 -0.47024 -0.00006 -0.00225 -0.00008 -0.00233 -0.47257 D45 0.46510 0.00006 0.00237 0.00016 0.00252 0.46763 D46 2.72924 -0.00006 -0.00172 -0.00054 -0.00226 2.72698 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002472 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-5.259595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001891 0.000784 -0.002279 2 6 0 -0.000479 -0.002853 1.505061 3 6 0 1.195910 -0.002156 2.217136 4 6 0 1.235351 -0.012913 3.612651 5 6 0 0.017201 -0.027032 4.288251 6 6 0 -1.208289 -0.028207 3.620803 7 6 0 -1.217530 -0.011970 2.215114 8 7 0 -2.435183 -0.075183 1.518466 9 1 0 -3.232082 0.286208 2.023969 10 1 0 -2.409523 0.307599 0.583601 11 6 0 -2.502755 -0.052078 4.392765 12 1 0 -2.313530 -0.082208 5.465899 13 1 0 -3.115756 0.834220 4.192809 14 1 0 -3.112207 -0.924548 4.135208 15 1 0 0.013270 -0.038123 5.374005 16 6 0 2.550294 -0.010483 4.354684 17 1 0 2.393102 -0.025563 5.434534 18 1 0 3.159851 -0.880906 4.094841 19 1 0 3.143727 0.877382 4.117232 20 1 0 2.128053 0.006348 1.659656 21 1 0 -0.523455 -0.868982 -0.410095 22 1 0 -0.491101 0.890425 -0.410498 23 1 0 1.021277 -0.013306 -0.388155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507345 0.000000 3 C 2.520216 1.392264 0.000000 4 C 3.819598 2.443218 1.396114 0.000000 5 C 4.290647 2.783351 2.383168 1.393028 0.000000 6 C 3.819960 2.436353 2.784086 2.443702 1.395462 7 C 2.530608 1.409067 2.413460 2.823072 2.413023 8 N 2.873632 2.435815 3.698419 4.226382 3.699758 9 H 3.826974 3.285739 4.441574 4.750931 3.972773 10 H 2.500461 2.597876 3.970331 4.750050 4.441328 11 C 5.058899 3.821341 4.291385 3.818842 2.522247 12 H 5.938773 4.587455 4.782994 4.004234 2.611935 13 H 5.292740 4.198765 4.815940 4.470610 3.250582 14 H 5.260479 4.177326 4.805173 4.472741 3.259164 15 H 5.376436 3.869129 3.371313 2.143942 1.085818 16 C 5.047534 3.824507 2.530521 1.509865 2.534018 17 H 5.939488 4.601142 3.432998 2.158659 2.637969 18 H 5.247522 4.179190 2.855704 2.165553 3.262325 19 H 5.254515 4.181422 2.859711 2.165439 3.259200 20 H 2.698634 2.134159 1.086161 2.147435 3.371398 21 H 1.094895 2.165988 3.257291 4.473113 4.803711 22 H 1.095968 2.169798 3.247641 4.470166 4.814389 23 H 1.090067 2.151362 2.611161 4.006529 4.783004 6 7 8 9 10 6 C 0.000000 7 C 1.405813 0.000000 8 N 2.434604 1.404277 0.000000 9 H 2.597012 2.045451 1.010538 0.000000 10 H 3.283340 2.045680 1.010521 1.658831 0.000000 11 C 1.507361 2.528949 2.875187 2.501510 3.827244 12 H 2.151476 3.431290 3.949313 3.581389 4.898775 13 H 2.170115 2.868899 2.905564 2.240025 3.715168 14 H 2.166320 2.847695 2.833218 2.436726 3.824378 15 H 2.136825 3.390301 4.567436 4.675494 5.379351 16 C 3.829600 4.332927 5.736139 6.241484 6.238752 17 H 4.032326 4.837511 6.216944 6.585731 6.834308 18 H 4.475764 4.842509 6.212190 6.819639 6.690238 19 H 4.472872 4.840410 6.227777 6.736630 6.606799 20 H 3.870203 3.391429 4.566147 5.379786 4.673141 21 H 4.174211 2.847443 2.829163 3.820444 2.434959 22 H 4.196383 2.869818 2.903920 3.715466 2.237915 23 H 4.587257 3.433550 3.947929 4.898889 3.580178 11 12 13 14 15 11 C 0.000000 12 H 1.090105 0.000000 13 H 1.096028 1.761864 0.000000 14 H 1.094975 1.765831 1.759714 0.000000 15 H 2.700631 2.329031 3.456445 3.476920 0.000000 16 C 5.053364 4.989661 5.730955 5.740000 2.734276 17 H 5.005538 4.707077 5.712148 5.727552 2.380635 18 H 5.730692 5.698738 6.506497 6.272340 3.499645 19 H 5.729100 5.702751 6.260089 6.510299 3.495338 20 H 5.377517 5.850041 5.882157 5.869860 4.274420 21 H 5.258558 6.192793 5.550463 5.231109 5.868067 22 H 5.292108 6.228909 5.299284 5.552276 5.880227 23 H 5.939487 6.737628 6.230455 6.194907 5.849716 16 17 18 19 20 16 C 0.000000 17 H 1.091336 0.000000 18 H 1.093945 1.764736 0.000000 19 H 1.094007 1.764662 1.758505 0.000000 20 H 2.727956 3.784306 2.789616 2.798209 0.000000 21 H 5.734812 6.586149 5.819049 6.082327 3.475711 22 H 5.724393 6.581951 6.063428 5.806246 3.453563 23 H 4.983214 5.982121 5.042171 5.059312 2.327847 21 22 23 21 H 0.000000 22 H 1.759705 0.000000 23 H 1.766030 1.761964 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119462 2.532300 -0.013582 2 6 0 -0.379795 1.218963 -0.002216 3 6 0 1.012116 1.187811 0.001152 4 6 0 1.733167 -0.007684 0.004131 5 6 0 1.005174 -1.195347 0.001225 6 6 0 -0.390110 -1.217368 -0.002071 7 6 0 -1.089886 0.001902 0.000217 8 7 0 -2.492611 0.008506 -0.065432 9 1 0 -2.938217 -0.819873 0.303905 10 1 0 -2.930942 0.838937 0.307934 11 6 0 -1.137105 -2.526569 -0.013490 12 1 0 -0.444262 -3.367931 -0.033641 13 1 0 -1.770641 -2.644860 0.873030 14 1 0 -1.792932 -2.611393 -0.886225 15 1 0 1.536044 -2.142542 0.000948 16 6 0 3.243024 -0.006560 0.009093 17 1 0 3.637573 -1.024071 0.005335 18 1 0 3.647279 0.510457 -0.866113 19 1 0 3.641298 0.501447 0.892359 20 1 0 1.549258 2.131858 0.000674 21 1 0 -1.776014 2.619689 -0.885419 22 1 0 -1.751011 2.654387 0.873766 23 1 0 -0.421891 3.369659 -0.035268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7357756 1.2562948 0.7393126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.5677117778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.05D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262301/Gau-265771.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000006 -0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8751792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1234 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1254 1132. Error on total polarization charges = 0.01692 SCF Done: E(RB3LYP) = -405.684656801 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027595 -0.000032097 0.000018767 2 6 -0.000046935 -0.000003145 0.000033908 3 6 -0.000017356 -0.000007943 0.000015314 4 6 -0.000033692 -0.000002403 -0.000020146 5 6 -0.000003434 -0.000002677 -0.000022688 6 6 0.000005541 -0.000003639 -0.000053661 7 6 0.000245742 0.000043258 0.000136799 8 7 -0.000206886 -0.000045798 -0.000117965 9 1 0.000020954 0.000009710 0.000017847 10 1 0.000026662 0.000008520 0.000008689 11 6 0.000002753 -0.000032942 -0.000034098 12 1 -0.000015570 0.000014445 0.000010520 13 1 -0.000004103 0.000028273 0.000021496 14 1 0.000016181 -0.000006991 0.000004168 15 1 0.000004589 0.000000595 0.000001718 16 6 -0.000002113 0.000000042 -0.000028543 17 1 0.000011090 -0.000002892 0.000005647 18 1 -0.000007915 -0.000007461 0.000008413 19 1 -0.000005330 0.000006210 0.000012846 20 1 0.000005810 0.000000996 0.000002329 21 1 0.000012939 -0.000007842 0.000011422 22 1 0.000016657 0.000028180 -0.000014291 23 1 0.000002012 0.000015599 -0.000018491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245742 RMS 0.000048263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185066 RMS 0.000023029 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.16D-07 DEPred=-5.26D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.95D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00635 0.00663 0.00676 0.01489 0.01547 Eigenvalues --- 0.01558 0.01627 0.01780 0.02037 0.02144 Eigenvalues --- 0.02178 0.02187 0.02193 0.02396 0.07044 Eigenvalues --- 0.07071 0.07090 0.07103 0.07128 0.07191 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16118 0.16968 0.23445 0.23480 Eigenvalues --- 0.24926 0.24956 0.25000 0.25019 0.25222 Eigenvalues --- 0.31512 0.31674 0.31999 0.34018 0.34067 Eigenvalues --- 0.34237 0.34285 0.34349 0.34358 0.34655 Eigenvalues --- 0.34790 0.34853 0.35269 0.35322 0.41110 Eigenvalues --- 0.42197 0.42499 0.45252 0.46082 0.46548 Eigenvalues --- 0.46786 0.47003 0.51430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.56418677D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46782 -0.41905 -0.10626 0.05748 Iteration 1 RMS(Cart)= 0.00026751 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84847 0.00000 -0.00003 0.00005 0.00002 2.84849 R2 2.06905 -0.00000 0.00005 -0.00006 -0.00001 2.06905 R3 2.07108 0.00002 0.00010 -0.00005 0.00006 2.07114 R4 2.05993 0.00001 -0.00005 0.00006 0.00001 2.05994 R5 2.63100 -0.00003 -0.00020 0.00015 -0.00006 2.63094 R6 2.66275 -0.00006 -0.00029 0.00011 -0.00019 2.66257 R7 2.63827 -0.00003 -0.00022 0.00014 -0.00008 2.63819 R8 2.05255 0.00000 -0.00001 0.00002 0.00001 2.05256 R9 2.63244 -0.00003 -0.00022 0.00015 -0.00007 2.63237 R10 2.85323 -0.00000 -0.00011 0.00009 -0.00001 2.85322 R11 2.63704 -0.00003 -0.00020 0.00014 -0.00006 2.63698 R12 2.05190 0.00000 -0.00002 0.00002 0.00000 2.05190 R13 2.65660 -0.00006 -0.00030 0.00012 -0.00018 2.65642 R14 2.84850 0.00000 -0.00003 0.00005 0.00002 2.84852 R15 2.65370 0.00019 0.00032 0.00027 0.00059 2.65429 R16 1.90964 -0.00000 0.00012 -0.00005 0.00007 1.90971 R17 1.90961 -0.00000 0.00012 -0.00005 0.00007 1.90968 R18 2.06000 0.00001 -0.00006 0.00006 0.00001 2.06001 R19 2.07119 0.00002 0.00010 -0.00004 0.00006 2.07125 R20 2.06920 -0.00000 0.00005 -0.00006 -0.00001 2.06919 R21 2.06233 0.00000 -0.00005 0.00004 -0.00000 2.06232 R22 2.06726 -0.00000 0.00001 -0.00001 -0.00001 2.06725 R23 2.06737 0.00000 0.00002 -0.00001 0.00000 2.06738 A1 1.94959 -0.00002 -0.00004 -0.00002 -0.00007 1.94952 A2 1.95382 0.00001 0.00001 0.00005 0.00006 1.95388 A3 1.93417 0.00002 -0.00003 0.00009 0.00006 1.93423 A4 1.86530 0.00002 0.00009 0.00006 0.00015 1.86545 A5 1.88240 -0.00000 -0.00001 -0.00000 -0.00001 1.88239 A6 1.87475 -0.00003 -0.00002 -0.00018 -0.00020 1.87455 A7 2.10609 0.00001 0.00000 -0.00001 -0.00000 2.10609 A8 2.10051 0.00000 -0.00002 0.00006 0.00004 2.10055 A9 2.07657 -0.00001 0.00002 -0.00005 -0.00003 2.07654 A10 2.13590 -0.00001 -0.00003 -0.00001 -0.00004 2.13586 A11 2.06571 0.00001 0.00001 0.00004 0.00005 2.06576 A12 2.08157 -0.00000 0.00002 -0.00003 -0.00000 2.08157 A13 2.04896 0.00001 0.00002 0.00003 0.00005 2.04901 A14 2.11278 -0.00001 0.00003 -0.00006 -0.00003 2.11275 A15 2.12144 0.00000 -0.00004 0.00002 -0.00002 2.12142 A16 2.13648 -0.00001 -0.00003 -0.00001 -0.00004 2.13643 A17 2.08085 -0.00000 0.00002 -0.00002 -0.00000 2.08085 A18 2.06586 0.00001 0.00001 0.00004 0.00005 2.06590 A19 2.07604 -0.00001 0.00002 -0.00005 -0.00003 2.07600 A20 2.10508 0.00001 0.00000 -0.00001 -0.00000 2.10508 A21 2.10206 0.00000 -0.00002 0.00006 0.00004 2.10209 A22 2.09240 0.00003 0.00002 0.00009 0.00011 2.09251 A23 2.09352 -0.00001 -0.00001 -0.00005 -0.00006 2.09346 A24 2.09581 -0.00001 -0.00002 -0.00005 -0.00007 2.09574 A25 2.00372 -0.00003 -0.00043 -0.00018 -0.00060 2.00312 A26 2.00411 -0.00003 -0.00043 -0.00017 -0.00060 2.00351 A27 1.92553 0.00003 -0.00068 0.00024 -0.00044 1.92509 A28 1.93427 0.00002 -0.00003 0.00009 0.00006 1.93433 A29 1.95418 0.00001 0.00001 0.00004 0.00005 1.95423 A30 1.94995 -0.00002 -0.00005 -0.00002 -0.00007 1.94988 A31 1.87447 -0.00003 -0.00001 -0.00018 -0.00019 1.87428 A32 1.88194 -0.00000 -0.00000 -0.00000 -0.00001 1.88193 A33 1.86514 0.00002 0.00009 0.00006 0.00015 1.86530 A34 1.93995 0.00001 -0.00003 0.00008 0.00005 1.93999 A35 1.94686 -0.00000 -0.00004 0.00001 -0.00003 1.94683 A36 1.94663 0.00000 -0.00004 0.00005 0.00001 1.94664 A37 1.87999 -0.00001 0.00002 -0.00008 -0.00006 1.87993 A38 1.87980 -0.00001 0.00002 -0.00009 -0.00007 1.87973 A39 1.86705 0.00001 0.00009 0.00002 0.00010 1.86715 D1 2.11621 -0.00001 -0.00042 -0.00008 -0.00049 2.11572 D2 -1.02131 -0.00001 -0.00030 -0.00006 -0.00036 -1.02167 D3 -2.07583 0.00001 -0.00032 0.00002 -0.00031 -2.07613 D4 1.06984 0.00001 -0.00021 0.00004 -0.00017 1.06967 D5 0.01676 -0.00001 -0.00036 -0.00012 -0.00048 0.01628 D6 -3.12076 -0.00000 -0.00024 -0.00010 -0.00034 -3.12110 D7 -3.13525 0.00000 0.00013 0.00002 0.00015 -3.13511 D8 0.00553 0.00000 0.00002 0.00014 0.00016 0.00568 D9 0.00232 0.00000 0.00002 -0.00000 0.00001 0.00233 D10 -3.14008 0.00000 -0.00010 0.00012 0.00002 -3.14006 D11 3.13100 -0.00000 -0.00005 -0.00016 -0.00021 3.13079 D12 0.04725 0.00000 0.00015 0.00000 0.00015 0.04740 D13 -0.00659 -0.00000 0.00006 -0.00013 -0.00007 -0.00667 D14 -3.09034 0.00000 0.00026 0.00002 0.00028 -3.09005 D15 0.00194 0.00000 -0.00010 0.00014 0.00004 0.00199 D16 -3.14055 0.00000 -0.00014 0.00013 -0.00001 -3.14056 D17 -3.13883 0.00000 0.00002 0.00001 0.00003 -3.13880 D18 0.00186 0.00000 -0.00002 0.00000 -0.00002 0.00185 D19 -0.00201 -0.00000 0.00010 -0.00014 -0.00004 -0.00205 D20 3.13898 -0.00000 -0.00003 -0.00001 -0.00004 3.13894 D21 3.14049 -0.00000 0.00014 -0.00013 0.00001 3.14050 D22 -0.00170 -0.00000 0.00001 -0.00000 0.00001 -0.00169 D23 -3.13612 0.00000 0.00018 0.00020 0.00037 -3.13574 D24 -1.03762 -0.00000 0.00015 0.00016 0.00030 -1.03732 D25 1.04897 0.00001 0.00020 0.00022 0.00042 1.04939 D26 0.00453 0.00000 0.00013 0.00019 0.00032 0.00486 D27 2.10303 -0.00000 0.00011 0.00015 0.00025 2.10328 D28 -2.09356 0.00001 0.00016 0.00021 0.00037 -2.09319 D29 -0.00219 -0.00000 -0.00003 0.00001 -0.00002 -0.00222 D30 3.13516 -0.00000 -0.00013 -0.00001 -0.00014 3.13502 D31 3.13999 -0.00000 0.00010 -0.00012 -0.00002 3.13997 D32 -0.00584 -0.00000 -0.00000 -0.00014 -0.00014 -0.00598 D33 0.00653 0.00000 -0.00006 0.00013 0.00008 0.00660 D34 3.09020 -0.00000 -0.00026 -0.00002 -0.00028 3.08992 D35 -3.13084 0.00000 0.00005 0.00015 0.00020 -3.13064 D36 -0.04717 -0.00000 -0.00015 -0.00001 -0.00016 -0.04733 D37 -0.01516 0.00001 0.00022 0.00008 0.00030 -0.01486 D38 2.07739 -0.00001 0.00019 -0.00006 0.00013 2.07752 D39 -2.11435 0.00001 0.00028 0.00003 0.00032 -2.11403 D40 3.12213 0.00000 0.00012 0.00006 0.00018 3.12231 D41 -1.06850 -0.00001 0.00009 -0.00008 0.00001 -1.06849 D42 1.02294 0.00001 0.00018 0.00001 0.00019 1.02314 D43 -2.73192 0.00001 0.00086 -0.00006 0.00081 -2.73112 D44 -0.47257 -0.00001 -0.00098 -0.00005 -0.00102 -0.47360 D45 0.46763 0.00001 0.00106 0.00010 0.00116 0.46879 D46 2.72698 -0.00001 -0.00078 0.00010 -0.00067 2.72631 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.271636D-07 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(1,21) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,22) 1.096 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3923 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4091 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0862 -DE/DX = 0.0 ! ! R9 R(4,5) 1.393 -DE/DX = 0.0 ! ! R10 R(4,16) 1.5099 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4058 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.5074 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4043 -DE/DX = 0.0002 ! ! R16 R(8,9) 1.0105 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0105 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R19 R(11,13) 1.096 -DE/DX = 0.0 ! ! R20 R(11,14) 1.095 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0913 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0939 -DE/DX = 0.0 ! ! R23 R(16,19) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.7032 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.9455 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.8198 -DE/DX = 0.0 ! ! A4 A(21,1,22) 106.8738 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.8534 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4153 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6703 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3505 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9788 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.3781 -DE/DX = 0.0 ! ! A11 A(2,3,20) 118.3567 -DE/DX = 0.0 ! ! A12 A(4,3,20) 119.2652 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.3969 -DE/DX = 0.0 ! ! A14 A(3,4,16) 121.0534 -DE/DX = 0.0 ! ! A15 A(5,4,16) 121.5496 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.4111 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.2241 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.3648 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9482 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.6123 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.439 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.8856 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.95 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0811 -DE/DX = 0.0 ! ! A25 A(7,8,9) 114.8049 -DE/DX = 0.0 ! ! A26 A(7,8,10) 114.827 -DE/DX = 0.0 ! ! A27 A(9,8,10) 110.3246 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.8256 -DE/DX = 0.0 ! ! A29 A(6,11,13) 111.9664 -DE/DX = 0.0 ! ! A30 A(6,11,14) 111.724 -DE/DX = 0.0 ! ! A31 A(12,11,13) 107.3995 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.8273 -DE/DX = 0.0 ! ! A33 A(13,11,14) 106.8648 -DE/DX = 0.0 ! ! A34 A(4,16,17) 111.1507 -DE/DX = 0.0 ! ! A35 A(4,16,18) 111.5467 -DE/DX = 0.0 ! ! A36 A(4,16,19) 111.5337 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.7156 -DE/DX = 0.0 ! ! A38 A(17,16,19) 107.7045 -DE/DX = 0.0 ! ! A39 A(18,16,19) 106.974 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 121.25 -DE/DX = 0.0 ! ! D2 D(21,1,2,7) -58.5166 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -118.9361 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 61.2972 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 0.9602 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) -178.8064 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6368 -DE/DX = 0.0 ! ! D8 D(1,2,3,20) 0.3166 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.133 -DE/DX = 0.0 ! ! D10 D(7,2,3,20) -179.9136 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.3929 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.7073 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.3776 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.0633 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1114 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -179.9404 -DE/DX = 0.0 ! ! D17 D(20,3,4,5) -179.8416 -DE/DX = 0.0 ! ! D18 D(20,3,4,16) 0.1066 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1153 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) 179.8505 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) 179.9368 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) -0.0975 -DE/DX = 0.0 ! ! D23 D(3,4,16,17) -179.6863 -DE/DX = 0.0 ! ! D24 D(3,4,16,18) -59.4513 -DE/DX = 0.0 ! ! D25 D(3,4,16,19) 60.1017 -DE/DX = 0.0 ! ! D26 D(5,4,16,17) 0.2598 -DE/DX = 0.0 ! ! D27 D(5,4,16,18) 120.4947 -DE/DX = 0.0 ! ! D28 D(5,4,16,19) -119.9523 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.1257 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.6314 -DE/DX = 0.0 ! ! D31 D(15,5,6,7) 179.9083 -DE/DX = 0.0 ! ! D32 D(15,5,6,11) -0.3346 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.3739 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 177.0552 -DE/DX = 0.0 ! ! D35 D(11,6,7,2) -179.3837 -DE/DX = 0.0 ! ! D36 D(11,6,7,8) -2.7024 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -0.8685 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 119.0257 -DE/DX = 0.0 ! ! D39 D(5,6,11,14) -121.1431 -DE/DX = 0.0 ! ! D40 D(7,6,11,12) 178.8849 -DE/DX = 0.0 ! ! D41 D(7,6,11,13) -61.2208 -DE/DX = 0.0 ! ! D42 D(7,6,11,14) 58.6104 -DE/DX = 0.0 ! ! D43 D(2,7,8,9) -156.5277 -DE/DX = 0.0 ! ! D44 D(2,7,8,10) -27.0765 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 26.7932 -DE/DX = 0.0 ! ! D46 D(6,7,8,10) 156.2444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001891 0.000784 -0.002279 2 6 0 -0.000479 -0.002853 1.505061 3 6 0 1.195910 -0.002156 2.217136 4 6 0 1.235351 -0.012913 3.612651 5 6 0 0.017201 -0.027032 4.288251 6 6 0 -1.208289 -0.028207 3.620803 7 6 0 -1.217530 -0.011970 2.215114 8 7 0 -2.435183 -0.075183 1.518466 9 1 0 -3.232082 0.286208 2.023969 10 1 0 -2.409523 0.307599 0.583601 11 6 0 -2.502755 -0.052078 4.392765 12 1 0 -2.313530 -0.082208 5.465899 13 1 0 -3.115756 0.834220 4.192809 14 1 0 -3.112207 -0.924548 4.135208 15 1 0 0.013270 -0.038123 5.374005 16 6 0 2.550294 -0.010483 4.354684 17 1 0 2.393102 -0.025563 5.434534 18 1 0 3.159851 -0.880906 4.094841 19 1 0 3.143727 0.877382 4.117232 20 1 0 2.128053 0.006348 1.659656 21 1 0 -0.523455 -0.868982 -0.410095 22 1 0 -0.491101 0.890425 -0.410498 23 1 0 1.021277 -0.013306 -0.388155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507345 0.000000 3 C 2.520216 1.392264 0.000000 4 C 3.819598 2.443218 1.396114 0.000000 5 C 4.290647 2.783351 2.383168 1.393028 0.000000 6 C 3.819960 2.436353 2.784086 2.443702 1.395462 7 C 2.530608 1.409067 2.413460 2.823072 2.413023 8 N 2.873632 2.435815 3.698419 4.226382 3.699758 9 H 3.826974 3.285739 4.441574 4.750931 3.972773 10 H 2.500461 2.597876 3.970331 4.750050 4.441328 11 C 5.058899 3.821341 4.291385 3.818842 2.522247 12 H 5.938773 4.587455 4.782994 4.004234 2.611935 13 H 5.292740 4.198765 4.815940 4.470610 3.250582 14 H 5.260479 4.177326 4.805173 4.472741 3.259164 15 H 5.376436 3.869129 3.371313 2.143942 1.085818 16 C 5.047534 3.824507 2.530521 1.509865 2.534018 17 H 5.939488 4.601142 3.432998 2.158659 2.637969 18 H 5.247522 4.179190 2.855704 2.165553 3.262325 19 H 5.254515 4.181422 2.859711 2.165439 3.259200 20 H 2.698634 2.134159 1.086161 2.147435 3.371398 21 H 1.094895 2.165988 3.257291 4.473113 4.803711 22 H 1.095968 2.169798 3.247641 4.470166 4.814389 23 H 1.090067 2.151362 2.611161 4.006529 4.783004 6 7 8 9 10 6 C 0.000000 7 C 1.405813 0.000000 8 N 2.434604 1.404277 0.000000 9 H 2.597012 2.045451 1.010538 0.000000 10 H 3.283340 2.045680 1.010521 1.658831 0.000000 11 C 1.507361 2.528949 2.875187 2.501510 3.827244 12 H 2.151476 3.431290 3.949313 3.581389 4.898775 13 H 2.170115 2.868899 2.905564 2.240025 3.715168 14 H 2.166320 2.847695 2.833218 2.436726 3.824378 15 H 2.136825 3.390301 4.567436 4.675494 5.379351 16 C 3.829600 4.332927 5.736139 6.241484 6.238752 17 H 4.032326 4.837511 6.216944 6.585731 6.834308 18 H 4.475764 4.842509 6.212190 6.819639 6.690238 19 H 4.472872 4.840410 6.227777 6.736630 6.606799 20 H 3.870203 3.391429 4.566147 5.379786 4.673141 21 H 4.174211 2.847443 2.829163 3.820444 2.434959 22 H 4.196383 2.869818 2.903920 3.715466 2.237915 23 H 4.587257 3.433550 3.947929 4.898889 3.580178 11 12 13 14 15 11 C 0.000000 12 H 1.090105 0.000000 13 H 1.096028 1.761864 0.000000 14 H 1.094975 1.765831 1.759714 0.000000 15 H 2.700631 2.329031 3.456445 3.476920 0.000000 16 C 5.053364 4.989661 5.730955 5.740000 2.734276 17 H 5.005538 4.707077 5.712148 5.727552 2.380635 18 H 5.730692 5.698738 6.506497 6.272340 3.499645 19 H 5.729100 5.702751 6.260089 6.510299 3.495338 20 H 5.377517 5.850041 5.882157 5.869860 4.274420 21 H 5.258558 6.192793 5.550463 5.231109 5.868067 22 H 5.292108 6.228909 5.299284 5.552276 5.880227 23 H 5.939487 6.737628 6.230455 6.194907 5.849716 16 17 18 19 20 16 C 0.000000 17 H 1.091336 0.000000 18 H 1.093945 1.764736 0.000000 19 H 1.094007 1.764662 1.758505 0.000000 20 H 2.727956 3.784306 2.789616 2.798209 0.000000 21 H 5.734812 6.586149 5.819049 6.082327 3.475711 22 H 5.724393 6.581951 6.063428 5.806246 3.453563 23 H 4.983214 5.982121 5.042171 5.059312 2.327847 21 22 23 21 H 0.000000 22 H 1.759705 0.000000 23 H 1.766030 1.761964 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119462 2.532300 -0.013582 2 6 0 -0.379795 1.218963 -0.002216 3 6 0 1.012116 1.187811 0.001152 4 6 0 1.733167 -0.007684 0.004131 5 6 0 1.005174 -1.195347 0.001225 6 6 0 -0.390110 -1.217368 -0.002071 7 6 0 -1.089886 0.001902 0.000217 8 7 0 -2.492611 0.008506 -0.065432 9 1 0 -2.938217 -0.819873 0.303905 10 1 0 -2.930942 0.838937 0.307934 11 6 0 -1.137105 -2.526569 -0.013490 12 1 0 -0.444262 -3.367931 -0.033641 13 1 0 -1.770641 -2.644860 0.873030 14 1 0 -1.792932 -2.611393 -0.886225 15 1 0 1.536044 -2.142542 0.000948 16 6 0 3.243024 -0.006560 0.009093 17 1 0 3.637573 -1.024071 0.005335 18 1 0 3.647279 0.510457 -0.866113 19 1 0 3.641298 0.501447 0.892359 20 1 0 1.549258 2.131858 0.000674 21 1 0 -1.776014 2.619689 -0.885419 22 1 0 -1.751011 2.654387 0.873766 23 1 0 -0.421891 3.369659 -0.035268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7357756 1.2562948 0.7393126 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31801 -10.20536 -10.17523 -10.17424 -10.16942 Alpha occ. eigenvalues -- -10.16635 -10.16619 -10.16241 -10.16215 -10.16124 Alpha occ. eigenvalues -- -0.92213 -0.84571 -0.78434 -0.76754 -0.70265 Alpha occ. eigenvalues -- -0.68048 -0.67145 -0.58524 -0.57085 -0.51924 Alpha occ. eigenvalues -- -0.51327 -0.44865 -0.44225 -0.43355 -0.41926 Alpha occ. eigenvalues -- -0.41551 -0.41245 -0.40469 -0.40249 -0.38967 Alpha occ. eigenvalues -- -0.36785 -0.35594 -0.34257 -0.33435 -0.30787 Alpha occ. eigenvalues -- -0.24202 -0.20491 Alpha virt. eigenvalues -- -0.00850 -0.00212 0.00338 0.01447 0.01841 Alpha virt. eigenvalues -- 0.03534 0.03835 0.04036 0.04479 0.05704 Alpha virt. eigenvalues -- 0.06154 0.06457 0.06838 0.07867 0.07981 Alpha virt. eigenvalues -- 0.09496 0.09667 0.10059 0.10310 0.11160 Alpha virt. eigenvalues -- 0.11948 0.13058 0.13376 0.14001 0.14698 Alpha virt. eigenvalues -- 0.15207 0.15698 0.16338 0.16755 0.17089 Alpha virt. eigenvalues -- 0.17421 0.17687 0.18951 0.19612 0.19685 Alpha virt. eigenvalues -- 0.20301 0.21123 0.21554 0.21939 0.22403 Alpha virt. eigenvalues -- 0.22737 0.23125 0.23478 0.23496 0.24356 Alpha virt. eigenvalues -- 0.24579 0.25113 0.25543 0.25873 0.26553 Alpha virt. eigenvalues -- 0.27749 0.27939 0.28833 0.29344 0.29914 Alpha virt. eigenvalues -- 0.30299 0.31702 0.32885 0.33301 0.33924 Alpha virt. eigenvalues -- 0.37051 0.38233 0.39409 0.40193 0.40728 Alpha virt. eigenvalues -- 0.42312 0.44853 0.45812 0.48017 0.49407 Alpha virt. eigenvalues -- 0.50593 0.50778 0.52139 0.52991 0.53790 Alpha virt. eigenvalues -- 0.54938 0.55193 0.55882 0.56373 0.57174 Alpha virt. eigenvalues -- 0.57720 0.57843 0.58851 0.59402 0.60625 Alpha virt. eigenvalues -- 0.61270 0.62069 0.63338 0.64082 0.64180 Alpha virt. eigenvalues -- 0.64577 0.65456 0.66533 0.67115 0.67311 Alpha virt. eigenvalues -- 0.67991 0.69243 0.69887 0.72132 0.72592 Alpha virt. eigenvalues -- 0.73316 0.74465 0.74741 0.74895 0.75740 Alpha virt. eigenvalues -- 0.79653 0.80441 0.81924 0.82304 0.83250 Alpha virt. eigenvalues -- 0.84659 0.85408 0.85622 0.86808 0.87159 Alpha virt. eigenvalues -- 0.89191 0.89772 0.90734 0.94836 0.94907 Alpha virt. eigenvalues -- 0.95886 0.98160 0.99474 1.00150 1.02218 Alpha virt. eigenvalues -- 1.03164 1.03756 1.08908 1.09937 1.10572 Alpha virt. eigenvalues -- 1.12538 1.13614 1.15560 1.16120 1.16388 Alpha virt. eigenvalues -- 1.21325 1.21492 1.22159 1.23087 1.23953 Alpha virt. eigenvalues -- 1.26962 1.28927 1.31151 1.32224 1.33347 Alpha virt. eigenvalues -- 1.33731 1.34550 1.35183 1.36877 1.39873 Alpha virt. eigenvalues -- 1.41686 1.41898 1.42263 1.44577 1.45882 Alpha virt. eigenvalues -- 1.47533 1.47815 1.49724 1.54768 1.57889 Alpha virt. eigenvalues -- 1.60192 1.62426 1.64384 1.66581 1.71641 Alpha virt. eigenvalues -- 1.72714 1.75182 1.76512 1.77768 1.80762 Alpha virt. eigenvalues -- 1.81971 1.85055 1.86368 1.87075 1.89438 Alpha virt. eigenvalues -- 1.91295 1.93524 1.96248 1.98053 2.00655 Alpha virt. eigenvalues -- 2.01163 2.02882 2.06648 2.09416 2.18154 Alpha virt. eigenvalues -- 2.18906 2.20224 2.20813 2.25168 2.26307 Alpha virt. eigenvalues -- 2.30862 2.32059 2.33096 2.33744 2.35310 Alpha virt. eigenvalues -- 2.36505 2.36887 2.37058 2.39150 2.40344 Alpha virt. eigenvalues -- 2.44205 2.45798 2.47555 2.57715 2.61036 Alpha virt. eigenvalues -- 2.61798 2.62256 2.64783 2.65588 2.65988 Alpha virt. eigenvalues -- 2.69893 2.70416 2.75030 2.76175 2.77316 Alpha virt. eigenvalues -- 2.78240 2.81271 2.85570 2.88060 2.89833 Alpha virt. eigenvalues -- 2.92004 2.93311 2.94302 2.95415 2.97574 Alpha virt. eigenvalues -- 3.03623 3.09162 3.10431 3.14058 3.16623 Alpha virt. eigenvalues -- 3.17306 3.18666 3.20484 3.22588 3.23437 Alpha virt. eigenvalues -- 3.24491 3.26682 3.28535 3.30311 3.31662 Alpha virt. eigenvalues -- 3.33297 3.36437 3.38100 3.40557 3.41416 Alpha virt. eigenvalues -- 3.42490 3.44670 3.48593 3.49610 3.50713 Alpha virt. eigenvalues -- 3.51004 3.51228 3.53026 3.53436 3.56772 Alpha virt. eigenvalues -- 3.60652 3.62712 3.65044 3.66769 3.66888 Alpha virt. eigenvalues -- 3.67561 3.68877 3.72565 3.74465 3.75899 Alpha virt. eigenvalues -- 3.77183 3.80057 3.82394 3.84711 3.87731 Alpha virt. eigenvalues -- 3.90018 3.95041 3.97111 3.98879 4.00724 Alpha virt. eigenvalues -- 4.06042 4.11187 4.12462 4.17366 4.18542 Alpha virt. eigenvalues -- 4.21347 4.21817 4.22546 4.22571 4.22917 Alpha virt. eigenvalues -- 4.35776 4.36998 4.39420 4.45058 4.63871 Alpha virt. eigenvalues -- 4.70707 4.86732 4.88814 4.91997 5.02669 Alpha virt. eigenvalues -- 5.06673 5.12141 5.12766 5.32079 5.39498 Alpha virt. eigenvalues -- 5.39894 23.65717 23.93435 23.95416 24.01883 Alpha virt. eigenvalues -- 24.15306 24.17228 24.19564 24.21459 24.32086 Alpha virt. eigenvalues -- 35.74770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.547076 0.019880 0.066132 -0.046047 0.051531 -0.092080 2 C 0.019880 8.486656 -1.716192 0.804502 -1.191448 1.614922 3 C 0.066132 -1.716192 10.091756 -0.799543 -0.314314 -1.093118 4 C -0.046047 0.804502 -0.799543 6.024984 -0.703836 0.830740 5 C 0.051531 -1.191448 -0.314314 -0.703836 10.462873 -1.769622 6 C -0.092080 1.614922 -1.093118 0.830740 -1.769622 8.410903 7 C -0.288798 -2.756638 0.071836 -0.400284 -0.083713 -2.761487 8 N -0.000346 -0.096284 0.161959 -0.054235 0.163217 -0.097045 9 H 0.015299 0.027683 -0.024818 0.004235 0.005058 0.023546 10 H -0.032458 0.022597 0.003935 0.004345 -0.025970 0.024849 11 C -0.033966 -0.083352 0.056271 -0.047403 0.079838 0.021313 12 H 0.000252 0.001610 0.005406 0.015588 -0.063171 -0.099470 13 H 0.000926 0.025102 -0.009850 0.003568 -0.031997 0.009403 14 H -0.001052 -0.015818 0.007880 0.000018 0.055223 0.033417 15 H -0.001445 -0.019827 0.058493 -0.039770 0.355038 -0.068928 16 C -0.023583 -0.165197 0.025129 -0.078813 0.091995 -0.096816 17 H 0.000137 0.004767 0.038778 -0.093801 -0.051381 0.016001 18 H -0.000069 0.019812 -0.080417 0.016288 0.000686 0.017488 19 H -0.000716 -0.016847 -0.038559 -0.011274 0.032369 -0.011228 20 H -0.001389 -0.100726 0.328402 -0.001475 0.089494 -0.021971 21 H 0.413118 0.029254 0.052653 -0.001737 0.007545 -0.015614 22 H 0.398490 0.009400 -0.032687 0.000528 -0.010883 0.025534 23 H 0.433853 -0.108078 -0.059471 0.031919 0.010301 0.000314 7 8 9 10 11 12 1 C -0.288798 -0.000346 0.015299 -0.032458 -0.033966 0.000252 2 C -2.756638 -0.096284 0.027683 0.022597 -0.083352 0.001610 3 C 0.071836 0.161959 -0.024818 0.003935 0.056271 0.005406 4 C -0.400284 -0.054235 0.004235 0.004345 -0.047403 0.015588 5 C -0.083713 0.163217 0.005058 -0.025970 0.079838 -0.063171 6 C -2.761487 -0.097045 0.023546 0.024849 0.021313 -0.099470 7 C 13.459442 -0.057768 -0.037121 -0.030966 -0.326299 0.075673 8 N -0.057768 6.817194 0.361255 0.360994 -0.001620 -0.000977 9 H -0.037121 0.361255 0.437139 -0.029326 -0.032550 0.000114 10 H -0.030966 0.360994 -0.029326 0.437225 0.015458 -0.000014 11 C -0.326299 -0.001620 -0.032550 0.015458 5.556052 0.434657 12 H 0.075673 -0.000977 0.000114 -0.000014 0.434657 0.541057 13 H -0.041367 -0.004815 0.006556 0.000163 0.398400 -0.022085 14 H -0.138111 0.014392 -0.005598 0.000058 0.413786 -0.021249 15 H 0.045145 -0.000945 -0.000058 0.000031 -0.001856 0.005328 16 C 0.187316 -0.001477 0.000135 0.000199 -0.025594 -0.000261 17 H 0.000389 -0.000010 0.000000 -0.000000 -0.000293 -0.000001 18 H -0.002541 0.000020 0.000001 0.000001 0.000221 -0.000001 19 H 0.005694 -0.000075 -0.000001 -0.000001 0.000022 0.000002 20 H 0.039521 -0.000921 0.000031 -0.000054 -0.001232 -0.000000 21 H -0.128852 0.014061 0.000065 -0.005567 -0.001034 0.000001 22 H -0.036863 -0.005082 0.000165 0.006452 0.000922 -0.000001 23 H 0.062010 -0.000872 -0.000015 0.000125 0.000279 -0.000000 13 14 15 16 17 18 1 C 0.000926 -0.001052 -0.001445 -0.023583 0.000137 -0.000069 2 C 0.025102 -0.015818 -0.019827 -0.165197 0.004767 0.019812 3 C -0.009850 0.007880 0.058493 0.025129 0.038778 -0.080417 4 C 0.003568 0.000018 -0.039770 -0.078813 -0.093801 0.016288 5 C -0.031997 0.055223 0.355038 0.091995 -0.051381 0.000686 6 C 0.009403 0.033417 -0.068928 -0.096816 0.016001 0.017488 7 C -0.041367 -0.138111 0.045145 0.187316 0.000389 -0.002541 8 N -0.004815 0.014392 -0.000945 -0.001477 -0.000010 0.000020 9 H 0.006556 -0.005598 -0.000058 0.000135 0.000000 0.000001 10 H 0.000163 0.000058 0.000031 0.000199 -0.000000 0.000001 11 C 0.398400 0.413786 -0.001856 -0.025594 -0.000293 0.000221 12 H -0.022085 -0.021249 0.005328 -0.000261 -0.000001 -0.000001 13 H 0.569795 -0.043225 0.000322 -0.000240 0.000000 0.000001 14 H -0.043225 0.550616 0.000170 0.000017 0.000001 -0.000002 15 H 0.000322 0.000170 0.576617 -0.002916 0.005295 0.000154 16 C -0.000240 0.000017 -0.002916 5.365709 0.454736 0.387116 17 H 0.000000 0.000001 0.005295 0.454736 0.555826 -0.025273 18 H 0.000001 -0.000002 0.000154 0.387116 -0.025273 0.570414 19 H -0.000003 0.000000 0.000040 0.399736 -0.025294 -0.040362 20 H -0.000002 -0.000004 -0.000521 -0.004593 -0.000113 0.001626 21 H 0.000001 -0.000011 -0.000004 0.000148 -0.000001 -0.000005 22 H -0.000003 0.000001 -0.000002 -0.000269 -0.000001 0.000004 23 H -0.000001 0.000001 -0.000001 -0.000426 0.000003 -0.000016 19 20 21 22 23 1 C -0.000716 -0.001389 0.413118 0.398490 0.433853 2 C -0.016847 -0.100726 0.029254 0.009400 -0.108078 3 C -0.038559 0.328402 0.052653 -0.032687 -0.059471 4 C -0.011274 -0.001475 -0.001737 0.000528 0.031919 5 C 0.032369 0.089494 0.007545 -0.010883 0.010301 6 C -0.011228 -0.021971 -0.015614 0.025534 0.000314 7 C 0.005694 0.039521 -0.128852 -0.036863 0.062010 8 N -0.000075 -0.000921 0.014061 -0.005082 -0.000872 9 H -0.000001 0.000031 0.000065 0.000165 -0.000015 10 H -0.000001 -0.000054 -0.005567 0.006452 0.000125 11 C 0.000022 -0.001232 -0.001034 0.000922 0.000279 12 H 0.000002 -0.000000 0.000001 -0.000001 -0.000000 13 H -0.000003 -0.000002 0.000001 -0.000003 -0.000001 14 H 0.000000 -0.000004 -0.000011 0.000001 0.000001 15 H 0.000040 -0.000521 -0.000004 -0.000002 -0.000001 16 C 0.399736 -0.004593 0.000148 -0.000269 -0.000426 17 H -0.025294 -0.000113 -0.000001 -0.000001 0.000003 18 H -0.040362 0.001626 -0.000005 0.000004 -0.000016 19 H 0.570352 0.001238 0.000003 -0.000006 -0.000003 20 H 0.001238 0.577640 0.000191 0.000338 0.005127 21 H 0.000003 0.000191 0.550131 -0.043038 -0.021178 22 H -0.000006 0.000338 -0.043038 0.569211 -0.021985 23 H -0.000003 0.005127 -0.021178 -0.021985 0.539824 Mulliken charges: 1 1 C -0.424745 2 C 1.204219 3 C -0.799660 4 C 0.541505 5 C -1.158833 6 C 1.098950 7 C -0.856219 8 N -0.570620 9 H 0.248205 10 H 0.247923 11 C -0.422021 12 H 0.127544 13 H 0.139349 14 H 0.149488 15 H 0.089639 16 C -0.512049 17 H 0.120234 18 H 0.134852 19 H 0.134911 20 H 0.089393 21 H 0.149869 22 H 0.139776 23 H 0.128289 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006811 2 C 1.204219 3 C -0.710268 4 C 0.541505 5 C -1.069193 6 C 1.098950 7 C -0.856219 8 N -0.074492 11 C -0.005639 16 C -0.122052 Electronic spatial extent (au): = 1612.2406 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= 0.0659 Z= 1.2517 Tot= 1.9104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8360 YY= -55.6919 ZZ= -66.0451 XY= 0.0757 XZ= -4.0082 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0216 YY= 3.1658 ZZ= -7.1874 XY= 0.0757 XZ= -4.0082 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5724 YYY= -0.2607 ZZZ= 1.2575 XYY= -5.5362 XXY= 0.2167 XXZ= 12.6026 XZZ= -2.4832 YZZ= 0.6762 YYZ= 0.7952 XYZ= -0.0659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.6371 YYYY= -901.1764 ZZZZ= -99.0891 XXXY= 0.1248 XXXZ= -40.2013 YYYX= -2.2877 YYYZ= 0.0228 ZZZX= -4.0801 ZZZY= 0.0497 XXYY= -332.9499 XXZZ= -224.9571 YYZZ= -175.8981 XXYZ= 0.1484 YYXZ= -3.2100 ZZXY= 2.2726 N-N= 5.145677117778D+02 E-N=-1.970733251806D+03 KE= 4.038091502118D+02 B after Tr= 0.000330 0.003727 0.000171 Rot= 1.000000 -0.000108 -0.000011 0.000160 Ang= -0.02 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,2,B6,3,A5,4,D4,0 N,7,B7,2,A6,3,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 C,6,B10,7,A9,2,D8,0 H,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,11,B13,6,A12,7,D11,0 H,5,B14,6,A13,7,D12,0 C,4,B15,3,A14,2,D13,0 H,16,B16,4,A15,3,D14,0 H,16,B17,4,A16,3,D15,0 H,16,B18,4,A17,3,D16,0 H,3,B19,4,A18,5,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.50734536 B2=1.39226361 B3=1.39611372 B4=1.39302774 B5=1.39546153 B6=1.40906732 B7=1.40427679 B8=1.01053783 B9=1.0105206 B10=1.50736146 B11=1.09010508 B12=1.09602811 B13=1.09497485 B14=1.08581793 B15=1.50986477 B16=1.09133578 B17=1.09394492 B18=1.09400722 B19=1.08616134 B20=1.09489542 B21=1.09596813 B22=1.09006731 A1=120.67029652 A2=122.37813337 A3=117.39694048 A4=122.41110256 A5=118.97879332 A6=119.94999666 A7=114.80491898 A8=114.82699117 A9=120.43904656 A10=110.82559393 A11=111.96635965 A12=111.72399782 A13=118.36477341 A14=121.05343347 A15=111.15066734 A16=111.54671297 A17=111.53370959 A18=119.26515526 A19=111.70316913 A20=111.94546016 A21=110.81984644 D1=-179.63679468 D2=0.11139098 D3=-0.11525636 D4=0.13298167 D5=-177.06327601 D6=-156.52772266 D7=-27.076462 D8=-179.38365429 D9=178.88493668 D10=-61.22081254 D11=58.61038686 D12=179.90826553 D13=-179.94038902 D14=-179.68626686 D15=-59.45130695 D16=60.10167075 D17=-179.84162729 D18=121.24997439 D19=-118.93613532 D20=0.96019743 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H13N1\ESSELMAN\24-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)\\ C9H13N mesitylamine C1\\0,1\C,0.0018907385,0.0007838486,-0.0022785004\ C,-0.0004789688,-0.0028526964,1.505060606\C,1.1959099902,-0.002156337, 2.2171356925\C,1.2353514995,-0.0129133794,3.6126507154\C,0.0172005267, -0.0270316037,4.2882505754\C,-1.208289248,-0.0282067329,3.6208029648\C ,-1.2175295428,-0.0119701728,2.2151137617\N,-2.435182525,-0.0751830451 ,1.5184655981\H,-3.2320821752,0.2862083834,2.0239692049\H,-2.409522985 ,0.307598586,0.5836010627\C,-2.502755388,-0.0520784465,4.3927654766\H, -2.3135296936,-0.0822078221,5.4658987153\H,-3.1157561244,0.8342200074, 4.1928085851\H,-3.1122072389,-0.9245477806,4.1352084417\H,0.0132701526 ,-0.0381233541,5.3740047386\C,2.5502935696,-0.0104831921,4.3546837848\ H,2.3931024184,-0.0255627836,5.4345343894\H,3.1598513663,-0.8809064134 ,4.094841141\H,3.1437274157,0.8773821374,4.1172322452\H,2.1280530209,0 .0063483008,1.6596560967\H,-0.5234552367,-0.8689824987,-0.4100947445\H ,-0.4911013028,0.8904250989,-0.4104983417\H,1.0212766285,-0.0133056937 ,-0.3881549526\\Version=ES64L-G16RevC.01\State=1-A\HF=-405.6846568\RMS D=2.479e-09\RMSF=4.826e-05\Dipole=-0.4828419,0.4936421,-0.296784\Quadr upole=2.9031014,-5.3324538,2.4293524,-2.5586162,0.2235601,-1.5563506\P G=C01 [X(C9H13N1)]\\@ The archive entry for this job was punched. THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 45 minutes 53.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 55.5 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 15:59:42 2025. 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-1704971/262301/Gau-265771.chk" ---------------------- C9H13N mesitylamine C1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0018907385,0.0007838486,-0.0022785004 C,0,-0.0004789688,-0.0028526964,1.505060606 C,0,1.1959099902,-0.002156337,2.2171356925 C,0,1.2353514995,-0.0129133794,3.6126507154 C,0,0.0172005267,-0.0270316037,4.2882505754 C,0,-1.208289248,-0.0282067329,3.6208029648 C,0,-1.2175295428,-0.0119701728,2.2151137617 N,0,-2.435182525,-0.0751830451,1.5184655981 H,0,-3.2320821752,0.2862083834,2.0239692049 H,0,-2.409522985,0.307598586,0.5836010627 C,0,-2.502755388,-0.0520784465,4.3927654766 H,0,-2.3135296936,-0.0822078221,5.4658987153 H,0,-3.1157561244,0.8342200074,4.1928085851 H,0,-3.1122072389,-0.9245477806,4.1352084417 H,0,0.0132701526,-0.0381233541,5.3740047386 C,0,2.5502935696,-0.0104831921,4.3546837848 H,0,2.3931024184,-0.0255627836,5.4345343894 H,0,3.1598513663,-0.8809064134,4.094841141 H,0,3.1437274157,0.8773821374,4.1172322452 H,0,2.1280530209,0.0063483008,1.6596560967 H,0,-0.5234552367,-0.8689824987,-0.4100947445 H,0,-0.4911013028,0.8904250989,-0.4104983417 H,0,1.0212766285,-0.0133056937,-0.3881549526 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(1,21) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3923 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4091 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3961 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.5099 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3955 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4058 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.5074 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4043 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0105 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0105 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.096 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.095 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0913 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0939 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 111.7032 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.9455 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.8198 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 106.8738 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 107.8534 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.4153 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6703 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.3505 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.9788 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.3781 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 118.3567 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 119.2652 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.3969 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 121.0534 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 121.5496 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.4111 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 119.2241 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 118.3648 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9482 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.6123 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.439 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 119.8856 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.95 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.0811 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 114.8049 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 114.827 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 110.3246 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 110.8256 calculate D2E/DX2 analytically ! ! A29 A(6,11,13) 111.9664 calculate D2E/DX2 analytically ! ! A30 A(6,11,14) 111.724 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 107.3995 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 107.8273 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 106.8648 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 111.1507 calculate D2E/DX2 analytically ! ! A35 A(4,16,18) 111.5467 calculate D2E/DX2 analytically ! ! A36 A(4,16,19) 111.5337 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 107.7156 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 107.7045 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 106.974 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) 121.25 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,7) -58.5166 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -118.9361 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) 61.2972 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 0.9602 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,7) -178.8064 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.6368 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,20) 0.3166 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.133 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,20) -179.9136 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.3929 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 2.7073 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.3776 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -177.0633 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1114 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,16) -179.9404 calculate D2E/DX2 analytically ! ! D17 D(20,3,4,5) -179.8416 calculate D2E/DX2 analytically ! ! D18 D(20,3,4,16) 0.1066 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1153 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,15) 179.8505 calculate D2E/DX2 analytically ! ! D21 D(16,4,5,6) 179.9368 calculate D2E/DX2 analytically ! ! D22 D(16,4,5,15) -0.0975 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,17) -179.6863 calculate D2E/DX2 analytically ! ! D24 D(3,4,16,18) -59.4513 calculate D2E/DX2 analytically ! ! D25 D(3,4,16,19) 60.1017 calculate D2E/DX2 analytically ! ! D26 D(5,4,16,17) 0.2598 calculate D2E/DX2 analytically ! ! D27 D(5,4,16,18) 120.4947 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,19) -119.9523 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.1257 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.6314 calculate D2E/DX2 analytically ! ! D31 D(15,5,6,7) 179.9083 calculate D2E/DX2 analytically ! ! D32 D(15,5,6,11) -0.3346 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 0.3739 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 177.0552 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,2) -179.3837 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,8) -2.7024 calculate D2E/DX2 analytically ! ! D37 D(5,6,11,12) -0.8685 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,13) 119.0257 calculate D2E/DX2 analytically ! ! D39 D(5,6,11,14) -121.1431 calculate D2E/DX2 analytically ! ! D40 D(7,6,11,12) 178.8849 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,13) -61.2208 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,14) 58.6104 calculate D2E/DX2 analytically ! ! D43 D(2,7,8,9) -156.5277 calculate D2E/DX2 analytically ! ! D44 D(2,7,8,10) -27.0765 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 26.7932 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,10) 156.2444 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 0.001891 0.000784 -0.002279 2 6 0 -0.000479 -0.002853 1.505061 3 6 0 1.195910 -0.002156 2.217136 4 6 0 1.235351 -0.012913 3.612651 5 6 0 0.017201 -0.027032 4.288251 6 6 0 -1.208289 -0.028207 3.620803 7 6 0 -1.217530 -0.011970 2.215114 8 7 0 -2.435183 -0.075183 1.518466 9 1 0 -3.232082 0.286208 2.023969 10 1 0 -2.409523 0.307599 0.583601 11 6 0 -2.502755 -0.052078 4.392765 12 1 0 -2.313530 -0.082208 5.465899 13 1 0 -3.115756 0.834220 4.192809 14 1 0 -3.112207 -0.924548 4.135208 15 1 0 0.013270 -0.038123 5.374005 16 6 0 2.550294 -0.010483 4.354684 17 1 0 2.393102 -0.025563 5.434534 18 1 0 3.159851 -0.880906 4.094841 19 1 0 3.143727 0.877382 4.117232 20 1 0 2.128053 0.006348 1.659656 21 1 0 -0.523455 -0.868982 -0.410095 22 1 0 -0.491101 0.890425 -0.410498 23 1 0 1.021277 -0.013306 -0.388155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507345 0.000000 3 C 2.520216 1.392264 0.000000 4 C 3.819598 2.443218 1.396114 0.000000 5 C 4.290647 2.783351 2.383168 1.393028 0.000000 6 C 3.819960 2.436353 2.784086 2.443702 1.395462 7 C 2.530608 1.409067 2.413460 2.823072 2.413023 8 N 2.873632 2.435815 3.698419 4.226382 3.699758 9 H 3.826974 3.285739 4.441574 4.750931 3.972773 10 H 2.500461 2.597876 3.970331 4.750050 4.441328 11 C 5.058899 3.821341 4.291385 3.818842 2.522247 12 H 5.938773 4.587455 4.782994 4.004234 2.611935 13 H 5.292740 4.198765 4.815940 4.470610 3.250582 14 H 5.260479 4.177326 4.805173 4.472741 3.259164 15 H 5.376436 3.869129 3.371313 2.143942 1.085818 16 C 5.047534 3.824507 2.530521 1.509865 2.534018 17 H 5.939488 4.601142 3.432998 2.158659 2.637969 18 H 5.247522 4.179190 2.855704 2.165553 3.262325 19 H 5.254515 4.181422 2.859711 2.165439 3.259200 20 H 2.698634 2.134159 1.086161 2.147435 3.371398 21 H 1.094895 2.165988 3.257291 4.473113 4.803711 22 H 1.095968 2.169798 3.247641 4.470166 4.814389 23 H 1.090067 2.151362 2.611161 4.006529 4.783004 6 7 8 9 10 6 C 0.000000 7 C 1.405813 0.000000 8 N 2.434604 1.404277 0.000000 9 H 2.597012 2.045451 1.010538 0.000000 10 H 3.283340 2.045680 1.010521 1.658831 0.000000 11 C 1.507361 2.528949 2.875187 2.501510 3.827244 12 H 2.151476 3.431290 3.949313 3.581389 4.898775 13 H 2.170115 2.868899 2.905564 2.240025 3.715168 14 H 2.166320 2.847695 2.833218 2.436726 3.824378 15 H 2.136825 3.390301 4.567436 4.675494 5.379351 16 C 3.829600 4.332927 5.736139 6.241484 6.238752 17 H 4.032326 4.837511 6.216944 6.585731 6.834308 18 H 4.475764 4.842509 6.212190 6.819639 6.690238 19 H 4.472872 4.840410 6.227777 6.736630 6.606799 20 H 3.870203 3.391429 4.566147 5.379786 4.673141 21 H 4.174211 2.847443 2.829163 3.820444 2.434959 22 H 4.196383 2.869818 2.903920 3.715466 2.237915 23 H 4.587257 3.433550 3.947929 4.898889 3.580178 11 12 13 14 15 11 C 0.000000 12 H 1.090105 0.000000 13 H 1.096028 1.761864 0.000000 14 H 1.094975 1.765831 1.759714 0.000000 15 H 2.700631 2.329031 3.456445 3.476920 0.000000 16 C 5.053364 4.989661 5.730955 5.740000 2.734276 17 H 5.005538 4.707077 5.712148 5.727552 2.380635 18 H 5.730692 5.698738 6.506497 6.272340 3.499645 19 H 5.729100 5.702751 6.260089 6.510299 3.495338 20 H 5.377517 5.850041 5.882157 5.869860 4.274420 21 H 5.258558 6.192793 5.550463 5.231109 5.868067 22 H 5.292108 6.228909 5.299284 5.552276 5.880227 23 H 5.939487 6.737628 6.230455 6.194907 5.849716 16 17 18 19 20 16 C 0.000000 17 H 1.091336 0.000000 18 H 1.093945 1.764736 0.000000 19 H 1.094007 1.764662 1.758505 0.000000 20 H 2.727956 3.784306 2.789616 2.798209 0.000000 21 H 5.734812 6.586149 5.819049 6.082327 3.475711 22 H 5.724393 6.581951 6.063428 5.806246 3.453563 23 H 4.983214 5.982121 5.042171 5.059312 2.327847 21 22 23 21 H 0.000000 22 H 1.759705 0.000000 23 H 1.766030 1.761964 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119462 2.532300 -0.013582 2 6 0 -0.379795 1.218963 -0.002216 3 6 0 1.012116 1.187811 0.001152 4 6 0 1.733167 -0.007684 0.004131 5 6 0 1.005174 -1.195347 0.001225 6 6 0 -0.390110 -1.217368 -0.002071 7 6 0 -1.089886 0.001902 0.000217 8 7 0 -2.492611 0.008506 -0.065432 9 1 0 -2.938217 -0.819873 0.303905 10 1 0 -2.930942 0.838937 0.307934 11 6 0 -1.137105 -2.526569 -0.013490 12 1 0 -0.444262 -3.367931 -0.033641 13 1 0 -1.770641 -2.644860 0.873030 14 1 0 -1.792932 -2.611393 -0.886225 15 1 0 1.536044 -2.142542 0.000948 16 6 0 3.243024 -0.006560 0.009093 17 1 0 3.637573 -1.024071 0.005335 18 1 0 3.647279 0.510457 -0.866113 19 1 0 3.641298 0.501447 0.892359 20 1 0 1.549258 2.131858 0.000674 21 1 0 -1.776014 2.619689 -0.885419 22 1 0 -1.751011 2.654387 0.873766 23 1 0 -0.421891 3.369659 -0.035268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7357756 1.2562948 0.7393126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.5677117778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.05D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262301/Gau-265771.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8751792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1628 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1330 45. Error on total polarization charges = 0.01692 SCF Done: E(RB3LYP) = -405.684656801 A.U. after 1 cycles NFock= 1 Conv=0.67D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 348 NOA= 37 NOB= 37 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.27438431D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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= 32.6130, EpsInf= 1.7657) 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1868988233. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.60D-14 1.39D-09 XBig12= 1.67D+02 8.00D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.60D-14 1.39D-09 XBig12= 3.36D+01 1.07D+00. 69 vectors produced by pass 2 Test12= 1.60D-14 1.39D-09 XBig12= 3.61D-01 1.09D-01. 69 vectors produced by pass 3 Test12= 1.60D-14 1.39D-09 XBig12= 1.16D-03 4.88D-03. 69 vectors produced by pass 4 Test12= 1.60D-14 1.39D-09 XBig12= 2.26D-06 1.34D-04. 52 vectors produced by pass 5 Test12= 1.60D-14 1.39D-09 XBig12= 3.02D-09 5.70D-06. 19 vectors produced by pass 6 Test12= 1.60D-14 1.39D-09 XBig12= 3.38D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 1.60D-14 1.39D-09 XBig12= 4.19D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 160.39 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31801 -10.20536 -10.17523 -10.17424 -10.16942 Alpha occ. eigenvalues -- -10.16635 -10.16619 -10.16241 -10.16215 -10.16124 Alpha occ. eigenvalues -- -0.92213 -0.84571 -0.78434 -0.76754 -0.70265 Alpha occ. eigenvalues -- -0.68048 -0.67145 -0.58524 -0.57085 -0.51924 Alpha occ. eigenvalues -- -0.51327 -0.44865 -0.44225 -0.43355 -0.41926 Alpha occ. eigenvalues -- -0.41551 -0.41245 -0.40469 -0.40249 -0.38967 Alpha occ. eigenvalues -- -0.36785 -0.35594 -0.34257 -0.33435 -0.30787 Alpha occ. eigenvalues -- -0.24202 -0.20491 Alpha virt. eigenvalues -- -0.00850 -0.00212 0.00338 0.01447 0.01841 Alpha virt. eigenvalues -- 0.03534 0.03835 0.04036 0.04479 0.05704 Alpha virt. eigenvalues -- 0.06154 0.06457 0.06838 0.07867 0.07981 Alpha virt. eigenvalues -- 0.09496 0.09667 0.10059 0.10310 0.11160 Alpha virt. eigenvalues -- 0.11948 0.13058 0.13376 0.14001 0.14698 Alpha virt. eigenvalues -- 0.15207 0.15698 0.16338 0.16755 0.17089 Alpha virt. eigenvalues -- 0.17421 0.17687 0.18951 0.19612 0.19685 Alpha virt. eigenvalues -- 0.20301 0.21123 0.21554 0.21939 0.22403 Alpha virt. eigenvalues -- 0.22737 0.23125 0.23478 0.23496 0.24356 Alpha virt. eigenvalues -- 0.24579 0.25113 0.25543 0.25873 0.26553 Alpha virt. eigenvalues -- 0.27749 0.27939 0.28833 0.29344 0.29914 Alpha virt. eigenvalues -- 0.30299 0.31702 0.32885 0.33301 0.33924 Alpha virt. eigenvalues -- 0.37051 0.38233 0.39409 0.40193 0.40728 Alpha virt. eigenvalues -- 0.42312 0.44853 0.45812 0.48017 0.49407 Alpha virt. eigenvalues -- 0.50593 0.50778 0.52139 0.52991 0.53790 Alpha virt. eigenvalues -- 0.54938 0.55193 0.55882 0.56373 0.57174 Alpha virt. eigenvalues -- 0.57720 0.57843 0.58851 0.59402 0.60625 Alpha virt. eigenvalues -- 0.61270 0.62069 0.63338 0.64082 0.64180 Alpha virt. eigenvalues -- 0.64577 0.65456 0.66533 0.67115 0.67311 Alpha virt. eigenvalues -- 0.67991 0.69243 0.69887 0.72132 0.72592 Alpha virt. eigenvalues -- 0.73316 0.74465 0.74741 0.74895 0.75740 Alpha virt. eigenvalues -- 0.79653 0.80441 0.81924 0.82304 0.83250 Alpha virt. eigenvalues -- 0.84659 0.85408 0.85622 0.86808 0.87159 Alpha virt. eigenvalues -- 0.89192 0.89772 0.90734 0.94836 0.94907 Alpha virt. eigenvalues -- 0.95886 0.98160 0.99474 1.00150 1.02218 Alpha virt. eigenvalues -- 1.03164 1.03756 1.08908 1.09937 1.10572 Alpha virt. eigenvalues -- 1.12538 1.13614 1.15560 1.16120 1.16388 Alpha virt. eigenvalues -- 1.21325 1.21492 1.22159 1.23087 1.23953 Alpha virt. eigenvalues -- 1.26962 1.28927 1.31151 1.32224 1.33347 Alpha virt. eigenvalues -- 1.33731 1.34550 1.35183 1.36877 1.39873 Alpha virt. eigenvalues -- 1.41686 1.41898 1.42263 1.44577 1.45882 Alpha virt. eigenvalues -- 1.47533 1.47815 1.49724 1.54768 1.57889 Alpha virt. eigenvalues -- 1.60192 1.62426 1.64384 1.66581 1.71641 Alpha virt. eigenvalues -- 1.72714 1.75182 1.76512 1.77768 1.80762 Alpha virt. eigenvalues -- 1.81971 1.85055 1.86368 1.87075 1.89438 Alpha virt. eigenvalues -- 1.91295 1.93524 1.96248 1.98053 2.00655 Alpha virt. eigenvalues -- 2.01163 2.02882 2.06648 2.09416 2.18154 Alpha virt. eigenvalues -- 2.18906 2.20224 2.20813 2.25168 2.26307 Alpha virt. eigenvalues -- 2.30862 2.32059 2.33096 2.33744 2.35310 Alpha virt. eigenvalues -- 2.36505 2.36887 2.37058 2.39150 2.40344 Alpha virt. eigenvalues -- 2.44205 2.45798 2.47555 2.57715 2.61036 Alpha virt. eigenvalues -- 2.61798 2.62256 2.64783 2.65588 2.65988 Alpha virt. eigenvalues -- 2.69893 2.70416 2.75030 2.76175 2.77316 Alpha virt. eigenvalues -- 2.78240 2.81271 2.85570 2.88060 2.89833 Alpha virt. eigenvalues -- 2.92004 2.93311 2.94302 2.95415 2.97574 Alpha virt. eigenvalues -- 3.03623 3.09162 3.10431 3.14058 3.16623 Alpha virt. eigenvalues -- 3.17306 3.18666 3.20484 3.22588 3.23437 Alpha virt. eigenvalues -- 3.24491 3.26682 3.28535 3.30311 3.31662 Alpha virt. eigenvalues -- 3.33297 3.36437 3.38100 3.40557 3.41416 Alpha virt. eigenvalues -- 3.42490 3.44670 3.48593 3.49610 3.50713 Alpha virt. eigenvalues -- 3.51004 3.51228 3.53026 3.53436 3.56772 Alpha virt. eigenvalues -- 3.60652 3.62712 3.65044 3.66769 3.66888 Alpha virt. eigenvalues -- 3.67561 3.68877 3.72565 3.74465 3.75899 Alpha virt. eigenvalues -- 3.77183 3.80057 3.82394 3.84711 3.87731 Alpha virt. eigenvalues -- 3.90018 3.95041 3.97111 3.98879 4.00724 Alpha virt. eigenvalues -- 4.06042 4.11187 4.12462 4.17366 4.18542 Alpha virt. eigenvalues -- 4.21347 4.21817 4.22546 4.22571 4.22917 Alpha virt. eigenvalues -- 4.35776 4.36998 4.39420 4.45058 4.63871 Alpha virt. eigenvalues -- 4.70707 4.86732 4.88814 4.91997 5.02669 Alpha virt. eigenvalues -- 5.06673 5.12141 5.12766 5.32079 5.39498 Alpha virt. eigenvalues -- 5.39894 23.65717 23.93435 23.95416 24.01883 Alpha virt. eigenvalues -- 24.15306 24.17228 24.19564 24.21459 24.32086 Alpha virt. eigenvalues -- 35.74770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.547076 0.019880 0.066132 -0.046047 0.051531 -0.092080 2 C 0.019880 8.486657 -1.716192 0.804502 -1.191447 1.614922 3 C 0.066132 -1.716192 10.091756 -0.799543 -0.314314 -1.093118 4 C -0.046047 0.804502 -0.799543 6.024984 -0.703836 0.830740 5 C 0.051531 -1.191447 -0.314314 -0.703836 10.462873 -1.769622 6 C -0.092080 1.614922 -1.093118 0.830740 -1.769622 8.410903 7 C -0.288798 -2.756638 0.071836 -0.400284 -0.083713 -2.761487 8 N -0.000346 -0.096284 0.161959 -0.054235 0.163217 -0.097045 9 H 0.015299 0.027683 -0.024818 0.004235 0.005058 0.023546 10 H -0.032458 0.022597 0.003935 0.004345 -0.025970 0.024849 11 C -0.033966 -0.083351 0.056271 -0.047403 0.079838 0.021313 12 H 0.000252 0.001610 0.005406 0.015588 -0.063171 -0.099470 13 H 0.000926 0.025102 -0.009850 0.003568 -0.031997 0.009403 14 H -0.001052 -0.015818 0.007880 0.000018 0.055223 0.033417 15 H -0.001445 -0.019827 0.058493 -0.039770 0.355038 -0.068928 16 C -0.023583 -0.165197 0.025129 -0.078813 0.091995 -0.096816 17 H 0.000137 0.004767 0.038778 -0.093801 -0.051381 0.016001 18 H -0.000069 0.019812 -0.080417 0.016288 0.000686 0.017488 19 H -0.000716 -0.016847 -0.038559 -0.011274 0.032369 -0.011228 20 H -0.001389 -0.100726 0.328402 -0.001475 0.089494 -0.021971 21 H 0.413118 0.029254 0.052653 -0.001737 0.007545 -0.015614 22 H 0.398490 0.009400 -0.032687 0.000528 -0.010883 0.025534 23 H 0.433853 -0.108078 -0.059471 0.031919 0.010301 0.000314 7 8 9 10 11 12 1 C -0.288798 -0.000346 0.015299 -0.032458 -0.033966 0.000252 2 C -2.756638 -0.096284 0.027683 0.022597 -0.083351 0.001610 3 C 0.071836 0.161959 -0.024818 0.003935 0.056271 0.005406 4 C -0.400284 -0.054235 0.004235 0.004345 -0.047403 0.015588 5 C -0.083713 0.163217 0.005058 -0.025970 0.079838 -0.063171 6 C -2.761487 -0.097045 0.023546 0.024849 0.021313 -0.099470 7 C 13.459442 -0.057768 -0.037121 -0.030966 -0.326299 0.075673 8 N -0.057768 6.817194 0.361255 0.360994 -0.001620 -0.000977 9 H -0.037121 0.361255 0.437139 -0.029326 -0.032550 0.000114 10 H -0.030966 0.360994 -0.029326 0.437225 0.015458 -0.000014 11 C -0.326299 -0.001620 -0.032550 0.015458 5.556052 0.434657 12 H 0.075673 -0.000977 0.000114 -0.000014 0.434657 0.541057 13 H -0.041367 -0.004815 0.006556 0.000163 0.398400 -0.022085 14 H -0.138111 0.014392 -0.005598 0.000058 0.413786 -0.021249 15 H 0.045145 -0.000945 -0.000058 0.000031 -0.001856 0.005328 16 C 0.187316 -0.001477 0.000135 0.000199 -0.025594 -0.000261 17 H 0.000389 -0.000010 0.000000 -0.000000 -0.000293 -0.000001 18 H -0.002541 0.000020 0.000001 0.000001 0.000221 -0.000001 19 H 0.005694 -0.000075 -0.000001 -0.000001 0.000022 0.000002 20 H 0.039521 -0.000921 0.000031 -0.000054 -0.001232 -0.000000 21 H -0.128852 0.014061 0.000065 -0.005567 -0.001034 0.000001 22 H -0.036863 -0.005082 0.000165 0.006452 0.000922 -0.000001 23 H 0.062010 -0.000872 -0.000015 0.000125 0.000279 -0.000000 13 14 15 16 17 18 1 C 0.000926 -0.001052 -0.001445 -0.023583 0.000137 -0.000069 2 C 0.025102 -0.015818 -0.019827 -0.165197 0.004767 0.019812 3 C -0.009850 0.007880 0.058493 0.025129 0.038778 -0.080417 4 C 0.003568 0.000018 -0.039770 -0.078813 -0.093801 0.016288 5 C -0.031997 0.055223 0.355038 0.091995 -0.051381 0.000686 6 C 0.009403 0.033417 -0.068928 -0.096816 0.016001 0.017488 7 C -0.041367 -0.138111 0.045145 0.187316 0.000389 -0.002541 8 N -0.004815 0.014392 -0.000945 -0.001477 -0.000010 0.000020 9 H 0.006556 -0.005598 -0.000058 0.000135 0.000000 0.000001 10 H 0.000163 0.000058 0.000031 0.000199 -0.000000 0.000001 11 C 0.398400 0.413786 -0.001856 -0.025594 -0.000293 0.000221 12 H -0.022085 -0.021249 0.005328 -0.000261 -0.000001 -0.000001 13 H 0.569795 -0.043225 0.000322 -0.000240 0.000000 0.000001 14 H -0.043225 0.550616 0.000170 0.000017 0.000001 -0.000002 15 H 0.000322 0.000170 0.576617 -0.002916 0.005295 0.000154 16 C -0.000240 0.000017 -0.002916 5.365709 0.454736 0.387116 17 H 0.000000 0.000001 0.005295 0.454736 0.555826 -0.025273 18 H 0.000001 -0.000002 0.000154 0.387116 -0.025273 0.570414 19 H -0.000003 0.000000 0.000040 0.399736 -0.025294 -0.040362 20 H -0.000002 -0.000004 -0.000521 -0.004593 -0.000113 0.001626 21 H 0.000001 -0.000011 -0.000004 0.000148 -0.000001 -0.000005 22 H -0.000003 0.000001 -0.000002 -0.000269 -0.000001 0.000004 23 H -0.000001 0.000001 -0.000001 -0.000426 0.000003 -0.000016 19 20 21 22 23 1 C -0.000716 -0.001389 0.413118 0.398490 0.433853 2 C -0.016847 -0.100726 0.029254 0.009400 -0.108078 3 C -0.038559 0.328402 0.052653 -0.032687 -0.059471 4 C -0.011274 -0.001475 -0.001737 0.000528 0.031919 5 C 0.032369 0.089494 0.007545 -0.010883 0.010301 6 C -0.011228 -0.021971 -0.015614 0.025534 0.000314 7 C 0.005694 0.039521 -0.128852 -0.036863 0.062010 8 N -0.000075 -0.000921 0.014061 -0.005082 -0.000872 9 H -0.000001 0.000031 0.000065 0.000165 -0.000015 10 H -0.000001 -0.000054 -0.005567 0.006452 0.000125 11 C 0.000022 -0.001232 -0.001034 0.000922 0.000279 12 H 0.000002 -0.000000 0.000001 -0.000001 -0.000000 13 H -0.000003 -0.000002 0.000001 -0.000003 -0.000001 14 H 0.000000 -0.000004 -0.000011 0.000001 0.000001 15 H 0.000040 -0.000521 -0.000004 -0.000002 -0.000001 16 C 0.399736 -0.004593 0.000148 -0.000269 -0.000426 17 H -0.025294 -0.000113 -0.000001 -0.000001 0.000003 18 H -0.040362 0.001626 -0.000005 0.000004 -0.000016 19 H 0.570352 0.001238 0.000003 -0.000006 -0.000003 20 H 0.001238 0.577640 0.000191 0.000338 0.005127 21 H 0.000003 0.000191 0.550131 -0.043038 -0.021178 22 H -0.000006 0.000338 -0.043038 0.569211 -0.021985 23 H -0.000003 0.005127 -0.021178 -0.021985 0.539824 Mulliken charges: 1 1 C -0.424745 2 C 1.204219 3 C -0.799660 4 C 0.541505 5 C -1.158833 6 C 1.098950 7 C -0.856219 8 N -0.570620 9 H 0.248205 10 H 0.247923 11 C -0.422021 12 H 0.127544 13 H 0.139349 14 H 0.149488 15 H 0.089639 16 C -0.512049 17 H 0.120234 18 H 0.134852 19 H 0.134911 20 H 0.089393 21 H 0.149869 22 H 0.139776 23 H 0.128289 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006811 2 C 1.204219 3 C -0.710268 4 C 0.541505 5 C -1.069193 6 C 1.098950 7 C -0.856219 8 N -0.074493 11 C -0.005639 16 C -0.122052 APT charges: 1 1 C 0.103476 2 C -0.026875 3 C -0.031497 4 C -0.059720 5 C -0.034397 6 C -0.029849 7 C 0.523833 8 N -0.895300 9 H 0.233474 10 H 0.234188 11 C 0.107602 12 H -0.009438 13 H -0.044699 14 H -0.035140 15 H 0.022205 16 C 0.129513 17 H -0.026783 18 H -0.048116 19 H -0.048780 20 H 0.023064 21 H -0.033811 22 H -0.043747 23 H -0.009202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016716 2 C -0.026875 3 C -0.008432 4 C -0.059720 5 C -0.012192 6 C -0.029849 7 C 0.523833 8 N -0.427638 11 C 0.018324 16 C 0.005834 Electronic spatial extent (au): = 1612.2407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= 0.0659 Z= 1.2517 Tot= 1.9104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8360 YY= -55.6919 ZZ= -66.0451 XY= 0.0757 XZ= -4.0082 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0216 YY= 3.1658 ZZ= -7.1874 XY= 0.0757 XZ= -4.0082 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5724 YYY= -0.2607 ZZZ= 1.2575 XYY= -5.5362 XXY= 0.2168 XXZ= 12.6026 XZZ= -2.4832 YZZ= 0.6762 YYZ= 0.7952 XYZ= -0.0659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.6372 YYYY= -901.1764 ZZZZ= -99.0891 XXXY= 0.1248 XXXZ= -40.2013 YYYX= -2.2877 YYYZ= 0.0228 ZZZX= -4.0801 ZZZY= 0.0497 XXYY= -332.9499 XXZZ= -224.9571 YYZZ= -175.8981 XXYZ= 0.1484 YYXZ= -3.2100 ZZXY= 2.2726 N-N= 5.145677117778D+02 E-N=-1.970733251325D+03 KE= 4.038091501283D+02 Exact polarizability: 198.366 0.691 178.505 1.417 -0.010 104.298 Approx polarizability: 219.627 0.852 198.866 1.338 -0.015 120.425 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.9076 -13.2018 -11.1986 0.0001 0.0004 0.0005 Low frequencies --- 5.0626 120.0081 167.8625 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 32.4430255 16.3129835 39.3400388 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 -- -18.9834 120.0076 167.8625 Red. masses -- 1.0366 2.7045 2.1856 Frc consts -- 0.0002 0.0229 0.0363 IR Inten -- 0.1863 0.9147 10.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.00 -0.00 -0.15 -0.00 0.00 0.13 2 6 -0.00 -0.00 0.01 0.00 -0.00 -0.04 0.00 -0.00 -0.09 3 6 -0.00 -0.00 0.02 0.00 0.00 -0.05 0.00 -0.00 -0.10 4 6 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.08 5 6 -0.00 -0.00 0.01 0.00 -0.00 -0.04 0.00 -0.00 -0.10 6 6 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.09 7 6 -0.00 -0.00 -0.01 0.00 -0.00 0.06 0.00 -0.00 -0.09 8 7 0.00 0.00 -0.02 -0.01 -0.00 0.25 -0.00 -0.00 -0.01 9 1 -0.00 -0.00 -0.03 0.05 0.00 0.33 0.02 0.00 0.02 10 1 -0.00 -0.00 -0.02 0.05 0.00 0.32 0.02 0.00 0.01 11 6 0.00 -0.00 -0.01 -0.00 0.00 -0.16 -0.00 -0.00 0.13 12 1 0.00 -0.00 -0.00 -0.01 0.01 -0.40 -0.01 -0.00 -0.06 13 1 -0.01 0.00 -0.01 0.11 -0.15 -0.10 0.27 0.02 0.33 14 1 0.01 -0.00 -0.01 -0.12 0.16 -0.09 -0.26 -0.02 0.33 15 1 -0.00 -0.00 0.01 0.00 -0.00 -0.08 0.00 -0.00 -0.05 16 6 0.00 0.00 -0.03 0.00 0.00 0.14 -0.00 0.00 0.15 17 1 -0.00 -0.00 0.53 0.00 -0.00 0.29 0.00 -0.00 0.28 18 1 -0.02 -0.50 -0.33 0.08 -0.10 0.11 0.15 -0.05 0.19 19 1 0.03 0.50 -0.33 -0.08 0.10 0.11 -0.15 0.06 0.19 20 1 -0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.05 21 1 0.01 0.01 0.02 -0.11 -0.15 -0.09 -0.24 0.05 0.32 22 1 -0.01 -0.01 0.02 0.11 0.14 -0.09 0.24 -0.04 0.32 23 1 0.00 0.00 0.04 -0.01 -0.01 -0.38 -0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 174.6251 190.1382 227.6762 Red. masses -- 1.0563 1.2377 2.4750 Frc consts -- 0.0190 0.0264 0.0756 IR Inten -- 0.6249 1.6245 4.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.01 0.00 0.01 0.01 0.01 0.11 2 6 0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.00 -0.00 -0.08 3 6 0.00 0.00 -0.04 -0.00 -0.00 -0.05 -0.00 -0.00 -0.21 4 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.05 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.02 -0.00 0.00 -0.06 0.00 -0.00 0.21 6 6 -0.00 0.00 0.01 -0.00 -0.00 -0.03 0.00 -0.00 0.09 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.07 0.00 -0.04 -0.01 9 1 -0.00 -0.02 -0.07 0.01 0.00 0.10 0.00 0.09 0.29 10 1 0.00 -0.02 0.09 0.01 0.00 0.08 -0.01 0.09 -0.32 11 6 0.01 -0.00 -0.02 0.00 -0.00 0.02 -0.01 0.01 -0.11 12 1 0.02 -0.00 0.40 0.01 -0.01 0.37 -0.03 0.00 -0.31 13 1 -0.33 0.15 -0.25 -0.24 0.16 -0.13 -0.01 -0.17 -0.13 14 1 0.34 -0.17 -0.26 0.24 -0.17 -0.14 -0.03 0.22 -0.12 15 1 -0.00 0.00 0.05 -0.00 0.00 -0.04 0.00 -0.00 0.36 16 6 -0.00 -0.00 0.01 -0.00 0.00 0.06 -0.00 0.01 -0.00 17 1 -0.00 -0.00 0.02 -0.00 0.00 0.14 0.01 0.02 -0.00 18 1 0.01 -0.01 0.01 0.08 -0.03 0.08 -0.01 0.02 -0.00 19 1 -0.01 0.00 0.01 -0.08 0.03 0.08 -0.00 0.02 -0.00 20 1 0.00 0.00 -0.06 -0.00 -0.00 -0.03 -0.00 -0.00 -0.37 21 1 -0.29 -0.13 0.24 0.32 0.21 -0.20 0.04 0.21 0.11 22 1 0.29 0.12 0.23 -0.31 -0.19 -0.19 -0.00 -0.16 0.12 23 1 -0.02 -0.00 -0.32 0.02 0.01 0.46 0.03 0.00 0.30 7 8 9 A A A Frequencies -- 272.9365 293.7859 315.9312 Red. masses -- 2.4725 2.5579 1.5656 Frc consts -- 0.1085 0.1301 0.0921 IR Inten -- 3.0755 1.4129 21.7312 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.01 0.19 0.14 -0.00 0.02 0.05 -0.01 2 6 0.01 -0.05 0.01 -0.04 0.00 -0.01 -0.02 0.02 0.01 3 6 -0.01 -0.08 0.02 -0.05 -0.02 0.01 -0.01 0.02 0.06 4 6 -0.00 -0.06 0.00 -0.04 -0.00 0.01 0.00 0.02 0.01 5 6 0.01 -0.08 -0.02 -0.05 0.02 0.01 0.01 0.02 -0.05 6 6 -0.01 -0.05 -0.01 -0.05 -0.00 -0.00 0.02 0.02 -0.02 7 6 0.00 -0.04 -0.00 -0.08 -0.00 -0.01 -0.00 0.01 -0.01 8 7 0.00 -0.02 0.00 -0.09 0.00 0.00 -0.00 -0.16 0.00 9 1 -0.02 0.04 0.10 -0.08 0.00 0.02 0.07 0.08 0.64 10 1 0.03 0.04 -0.10 -0.08 0.01 0.02 -0.07 0.08 -0.62 11 6 -0.14 0.02 0.01 0.19 -0.14 -0.00 -0.02 0.05 0.01 12 1 -0.25 -0.07 0.06 0.38 0.02 -0.03 -0.05 0.02 0.12 13 1 -0.18 0.13 -0.01 0.23 -0.30 0.01 -0.08 0.14 -0.02 14 1 -0.13 0.07 -0.01 0.19 -0.29 0.01 0.03 0.04 -0.02 15 1 0.01 -0.09 -0.04 -0.05 0.02 0.01 0.01 0.02 -0.10 16 6 -0.00 0.26 -0.00 -0.05 0.00 -0.01 0.00 -0.06 -0.00 17 1 0.28 0.37 -0.00 -0.05 0.00 -0.02 -0.07 -0.09 -0.01 18 1 -0.15 0.38 0.00 -0.07 0.01 -0.01 0.04 -0.09 -0.00 19 1 -0.15 0.38 -0.00 -0.04 0.00 -0.01 0.05 -0.09 -0.00 20 1 0.00 -0.09 0.05 -0.05 -0.02 0.01 -0.02 0.02 0.12 21 1 0.12 0.07 0.01 0.19 0.29 0.01 -0.03 0.05 0.03 22 1 0.18 0.12 0.01 0.24 0.30 0.01 0.09 0.13 0.03 23 1 0.24 -0.07 -0.06 0.38 -0.02 -0.03 0.05 0.02 -0.11 10 11 12 A A A Frequencies -- 347.8584 350.2335 463.5239 Red. masses -- 3.2792 1.7379 5.4968 Frc consts -- 0.2338 0.1256 0.6958 IR Inten -- 10.7875 19.8397 2.9862 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.01 -0.05 -0.08 -0.00 -0.05 0.15 -0.00 2 6 -0.01 0.02 0.17 0.02 -0.03 0.05 0.04 0.15 -0.00 3 6 -0.01 0.00 -0.10 0.01 -0.01 -0.00 -0.01 0.10 0.00 4 6 -0.00 0.01 -0.20 -0.00 -0.01 -0.06 -0.21 -0.01 -0.00 5 6 0.00 0.01 -0.10 -0.01 -0.01 -0.05 -0.02 -0.11 0.00 6 6 0.01 0.02 0.17 -0.02 -0.03 0.04 0.03 -0.13 0.00 7 6 -0.01 0.00 0.23 -0.00 -0.01 0.06 0.23 0.01 -0.00 8 7 0.01 -0.09 -0.12 0.01 0.16 -0.03 0.31 -0.01 0.01 9 1 -0.03 -0.22 -0.45 -0.18 0.42 0.35 0.29 -0.02 -0.04 10 1 -0.19 -0.21 -0.09 0.12 0.43 -0.50 0.27 -0.01 -0.05 11 6 -0.02 0.04 -0.01 0.05 -0.08 -0.00 -0.04 -0.14 -0.00 12 1 -0.05 0.02 -0.13 0.12 -0.02 -0.00 -0.03 -0.14 -0.00 13 1 -0.05 -0.08 -0.05 0.03 -0.15 -0.03 -0.03 -0.15 0.00 14 1 0.01 0.19 -0.05 0.09 -0.09 -0.02 -0.03 -0.14 -0.00 15 1 0.00 0.01 -0.19 -0.01 -0.01 -0.10 0.12 -0.02 0.00 16 6 -0.00 -0.02 0.07 -0.00 0.03 0.02 -0.30 -0.01 -0.00 17 1 -0.03 -0.03 0.25 0.05 0.05 0.07 -0.29 0.00 -0.00 18 1 0.24 -0.09 0.14 0.04 0.03 0.04 -0.30 -0.00 0.00 19 1 -0.21 0.03 0.14 -0.09 0.07 0.04 -0.30 -0.00 -0.00 20 1 -0.01 0.01 -0.19 0.01 -0.01 0.00 0.15 0.01 0.01 21 1 0.09 -0.06 -0.07 -0.06 -0.17 -0.01 -0.05 0.14 -0.00 22 1 -0.00 0.23 -0.07 -0.05 -0.07 -0.00 -0.05 0.14 0.00 23 1 0.09 0.01 -0.13 -0.12 -0.03 -0.06 -0.07 0.17 -0.00 13 14 15 A A A Frequencies -- 506.8777 513.2697 569.7129 Red. masses -- 3.1830 3.1691 3.7095 Frc consts -- 0.4818 0.4919 0.7094 IR Inten -- 1.0703 0.1959 15.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.08 0.00 0.02 -0.02 -0.00 -0.15 0.25 -0.00 2 6 -0.02 -0.11 0.04 0.00 -0.02 -0.29 -0.15 0.07 -0.02 3 6 -0.04 0.16 -0.02 -0.00 0.03 0.12 -0.10 -0.05 -0.03 4 6 -0.00 0.21 0.00 0.00 0.03 -0.01 0.09 -0.02 0.07 5 6 0.03 0.15 0.02 0.00 0.03 -0.11 0.12 -0.08 -0.03 6 6 0.02 -0.12 -0.04 -0.00 -0.02 0.29 0.07 -0.10 -0.01 7 6 0.01 -0.13 0.00 0.00 -0.02 -0.00 -0.01 -0.05 0.04 8 7 0.01 0.04 0.00 0.00 0.01 0.00 0.01 0.06 0.02 9 1 -0.14 0.10 -0.05 -0.01 -0.02 -0.07 -0.23 0.10 -0.21 10 1 0.15 0.10 0.03 0.01 -0.02 0.08 0.06 0.14 -0.12 11 6 -0.13 -0.10 -0.00 -0.02 -0.02 0.00 -0.07 -0.11 0.00 12 1 -0.29 -0.23 0.02 -0.04 -0.03 -0.16 -0.18 -0.20 0.01 13 1 -0.14 0.06 0.02 -0.16 -0.26 -0.13 -0.08 -0.01 0.01 14 1 -0.17 -0.01 0.02 0.11 0.25 -0.13 -0.09 -0.05 0.01 15 1 0.20 0.24 0.06 0.03 0.04 -0.39 0.14 -0.08 -0.10 16 6 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.21 -0.02 0.00 17 1 -0.26 -0.13 -0.00 -0.04 -0.02 0.01 0.14 -0.05 -0.03 18 1 0.13 -0.14 -0.01 0.04 -0.02 0.01 0.18 -0.06 -0.03 19 1 0.14 -0.14 0.00 -0.00 -0.02 0.01 0.31 -0.06 -0.02 20 1 -0.20 0.25 -0.07 -0.03 0.04 0.42 -0.12 -0.04 -0.09 21 1 0.16 0.01 -0.02 -0.10 0.25 0.12 -0.14 0.38 0.01 22 1 0.13 0.08 -0.02 0.15 -0.26 0.13 -0.11 0.32 0.02 23 1 0.28 -0.21 -0.02 0.04 -0.02 0.15 -0.04 0.16 0.02 16 17 18 A A A Frequencies -- 572.5918 575.4166 642.7439 Red. masses -- 3.5666 2.6115 1.5484 Frc consts -- 0.6890 0.5095 0.3769 IR Inten -- 8.8583 62.2911 359.9849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.03 -0.06 0.00 -0.01 0.02 0.01 2 6 -0.13 -0.08 0.01 -0.00 -0.03 -0.06 0.01 0.01 0.04 3 6 -0.17 -0.09 0.03 -0.02 -0.02 -0.11 0.02 0.02 -0.05 4 6 -0.06 -0.01 -0.07 -0.03 -0.00 0.26 -0.00 0.00 0.08 5 6 0.15 -0.07 0.03 0.00 0.01 -0.12 0.02 -0.02 -0.05 6 6 0.18 0.03 0.02 0.02 0.03 -0.05 0.01 -0.01 0.04 7 6 0.01 -0.08 -0.04 -0.01 -0.01 0.16 0.03 -0.00 0.02 8 7 -0.00 0.09 -0.01 0.04 0.01 0.01 -0.09 0.00 -0.13 9 1 -0.13 0.19 0.06 -0.16 -0.02 -0.33 0.25 0.11 0.59 10 1 0.29 0.15 0.20 -0.14 0.05 -0.32 0.26 -0.11 0.59 11 6 0.12 0.21 0.00 0.04 0.07 0.01 -0.01 -0.02 0.01 12 1 -0.04 0.08 -0.02 0.03 0.06 0.07 -0.03 -0.03 0.01 13 1 0.08 0.32 -0.02 0.08 0.16 0.04 -0.03 -0.02 -0.01 14 1 0.11 0.38 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.00 15 1 0.18 -0.05 0.11 -0.00 0.00 -0.42 0.05 -0.00 -0.20 16 6 -0.14 -0.04 -0.01 -0.06 -0.00 0.02 -0.01 -0.00 0.01 17 1 -0.23 -0.08 0.03 -0.07 -0.01 -0.10 -0.01 -0.00 -0.02 18 1 -0.02 -0.08 0.02 -0.30 -0.01 -0.10 -0.09 -0.00 -0.02 19 1 -0.16 -0.08 0.03 0.18 -0.01 -0.09 0.06 0.00 -0.02 20 1 -0.21 -0.07 0.11 -0.03 -0.01 -0.41 0.04 0.01 -0.20 21 1 0.05 0.09 -0.01 -0.01 0.06 0.05 -0.00 -0.01 -0.00 22 1 0.04 0.13 -0.01 0.08 -0.15 0.05 -0.03 0.02 -0.01 23 1 0.18 -0.16 -0.01 0.05 -0.07 0.08 -0.02 0.03 0.01 19 20 21 A A A Frequencies -- 757.6415 783.1399 877.5268 Red. masses -- 4.2306 3.1669 1.3032 Frc consts -- 1.4308 1.1444 0.5913 IR Inten -- 30.0168 22.9587 40.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.04 -0.01 -0.04 -0.02 -0.00 -0.00 0.01 2 6 0.06 0.03 -0.19 -0.10 -0.05 -0.07 -0.00 -0.00 0.01 3 6 0.08 0.05 0.10 -0.14 -0.07 0.04 -0.00 -0.00 -0.10 4 6 -0.00 0.00 -0.11 -0.00 0.00 -0.04 -0.00 0.00 0.04 5 6 0.09 -0.05 0.10 -0.15 0.07 0.04 -0.00 0.00 -0.11 6 6 0.06 -0.03 -0.19 -0.10 0.05 -0.07 -0.00 0.00 0.01 7 6 -0.01 -0.00 0.35 0.06 0.01 0.15 0.00 -0.00 0.03 8 7 -0.14 0.00 -0.07 0.21 -0.00 -0.08 0.00 -0.00 -0.01 9 1 -0.14 0.05 0.07 0.35 0.05 0.25 0.00 0.01 0.01 10 1 -0.13 -0.04 0.07 0.33 -0.06 0.24 0.00 -0.01 0.01 11 6 0.00 -0.03 -0.04 -0.01 0.04 -0.02 -0.00 0.00 0.02 12 1 -0.11 -0.12 0.11 0.18 0.20 0.05 0.00 0.01 -0.05 13 1 0.11 0.29 0.08 0.09 -0.02 0.05 -0.05 -0.08 -0.03 14 1 -0.14 -0.16 0.09 -0.03 -0.21 0.03 0.05 0.07 -0.03 15 1 0.15 -0.01 0.31 -0.26 0.01 0.08 -0.00 -0.00 0.67 16 6 -0.07 -0.00 -0.02 0.13 0.01 -0.01 0.00 -0.00 0.03 17 1 -0.06 0.00 0.03 0.12 -0.00 0.01 0.00 0.00 -0.11 18 1 0.02 0.01 0.03 0.18 -0.00 0.01 -0.20 -0.01 -0.07 19 1 -0.18 0.00 0.03 0.11 -0.01 0.01 0.20 0.01 -0.06 20 1 0.15 0.01 0.31 -0.25 -0.01 0.08 -0.00 0.00 0.62 21 1 -0.14 0.17 0.09 -0.03 0.20 0.03 0.04 -0.07 -0.03 22 1 0.11 -0.28 0.08 0.09 0.01 0.04 -0.04 0.07 -0.03 23 1 -0.10 0.12 0.11 0.18 -0.20 0.05 0.00 -0.01 -0.05 22 23 24 A A A Frequencies -- 901.3673 921.6155 972.4882 Red. masses -- 1.3160 2.6338 4.0810 Frc consts -- 0.6300 1.3180 2.2740 IR Inten -- 0.0347 2.2228 0.2082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.10 -0.10 0.00 0.01 -0.10 0.00 2 6 -0.00 0.00 0.01 -0.04 0.09 0.00 -0.04 0.05 0.00 3 6 -0.00 -0.00 -0.12 -0.14 -0.08 0.00 -0.01 0.32 -0.00 4 6 -0.00 0.00 0.01 -0.00 0.04 -0.00 -0.16 -0.00 -0.00 5 6 0.00 -0.00 0.11 0.14 -0.08 -0.00 -0.01 -0.32 0.00 6 6 0.00 0.00 -0.01 0.05 0.08 -0.00 -0.04 -0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.19 0.00 0.03 0.00 -0.01 8 7 0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.05 0.00 0.01 9 1 0.01 -0.00 -0.00 0.33 -0.10 0.09 -0.07 -0.01 -0.04 10 1 -0.01 -0.00 0.00 -0.34 -0.10 -0.08 -0.08 0.01 -0.04 11 6 -0.00 -0.00 -0.02 -0.09 -0.10 -0.00 0.01 0.10 0.00 12 1 -0.00 -0.00 0.06 0.04 0.00 0.00 0.26 0.30 0.00 13 1 0.06 0.09 0.04 -0.05 -0.26 0.01 0.08 -0.09 0.02 14 1 -0.06 -0.09 0.03 -0.05 -0.25 -0.01 0.08 -0.09 -0.02 15 1 0.00 0.00 -0.65 0.18 -0.06 0.01 -0.03 -0.33 -0.01 16 6 0.00 0.00 -0.00 -0.00 0.05 0.00 0.15 0.00 0.00 17 1 -0.00 -0.00 0.00 -0.36 -0.09 -0.00 0.20 0.01 0.00 18 1 -0.00 0.00 0.00 0.18 -0.14 -0.02 0.18 -0.01 0.01 19 1 0.01 -0.00 0.00 0.18 -0.14 0.03 0.18 -0.01 -0.00 20 1 -0.00 0.00 0.70 -0.17 -0.06 -0.01 -0.02 0.33 -0.00 21 1 0.06 -0.10 -0.04 0.05 -0.26 0.01 0.08 0.10 -0.02 22 1 -0.06 0.10 -0.04 0.05 -0.27 -0.01 0.08 0.09 0.02 23 1 0.00 -0.00 -0.06 -0.05 0.01 -0.00 0.26 -0.31 0.00 25 26 27 A A A Frequencies -- 1022.4202 1024.5411 1032.3015 Red. masses -- 1.5392 1.5080 1.4952 Frc consts -- 0.9480 0.9327 0.9388 IR Inten -- 18.6970 13.2993 11.8697 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 -0.00 -0.01 0.04 0.00 0.10 0.02 -0.00 2 6 0.03 0.01 -0.00 0.03 -0.04 -0.00 -0.01 0.04 0.00 3 6 -0.04 -0.02 -0.00 0.02 -0.01 -0.00 -0.10 0.04 -0.00 4 6 -0.05 0.02 -0.00 0.05 0.00 0.00 -0.02 -0.02 -0.00 5 6 -0.07 -0.03 -0.00 0.08 0.00 0.00 0.04 0.03 0.00 6 6 -0.03 -0.06 0.00 -0.03 0.03 0.00 0.01 0.01 -0.00 7 6 0.00 -0.06 0.00 -0.00 -0.08 0.00 0.00 -0.03 -0.00 8 7 0.00 -0.02 -0.00 -0.00 -0.03 0.00 0.01 -0.01 -0.00 9 1 -0.16 0.05 -0.02 -0.20 0.06 -0.04 -0.07 0.03 -0.01 10 1 0.16 0.04 0.04 0.20 0.07 0.03 0.08 0.02 0.01 11 6 0.05 0.04 -0.00 -0.12 0.08 0.00 -0.02 -0.00 -0.00 12 1 -0.02 -0.02 -0.00 0.43 0.52 0.00 0.02 0.03 -0.00 13 1 0.03 0.13 -0.01 0.05 -0.39 0.05 -0.00 -0.04 0.00 14 1 0.03 0.13 0.01 0.03 -0.42 -0.06 -0.01 -0.04 -0.00 15 1 -0.12 -0.06 -0.00 0.13 0.03 -0.00 0.12 0.08 -0.00 16 6 0.04 0.09 0.00 -0.04 0.02 -0.00 0.03 -0.12 0.00 17 1 -0.36 -0.07 -0.00 -0.16 -0.03 0.00 0.57 0.09 0.00 18 1 0.27 -0.15 -0.04 0.00 -0.04 -0.01 -0.25 0.19 0.05 19 1 0.27 -0.15 0.04 -0.00 -0.04 0.01 -0.24 0.19 -0.05 20 1 -0.02 -0.03 0.00 0.01 -0.00 0.00 -0.23 0.12 0.00 21 1 -0.03 -0.32 0.05 -0.02 0.01 0.00 -0.00 -0.30 0.04 22 1 -0.05 -0.30 -0.04 -0.03 0.02 -0.01 -0.01 -0.29 -0.03 23 1 -0.35 0.43 -0.00 -0.07 0.09 0.00 -0.24 0.29 -0.00 28 29 30 A A A Frequencies -- 1056.8215 1059.8445 1061.7949 Red. masses -- 1.5315 1.4990 1.5038 Frc consts -- 1.0078 0.9921 0.9989 IR Inten -- 1.9765 0.1262 6.1301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.00 -0.00 0.12 -0.00 -0.00 0.03 2 6 0.00 -0.00 -0.09 0.00 -0.00 -0.10 0.00 -0.00 -0.03 3 6 -0.00 -0.00 0.02 -0.00 0.00 0.02 0.00 0.00 0.04 4 6 -0.00 0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.13 5 6 -0.00 0.00 0.02 0.00 0.00 -0.03 0.00 -0.00 0.03 6 6 0.00 0.00 -0.11 -0.00 -0.00 0.09 0.00 0.00 0.00 7 6 0.00 -0.00 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.12 0.00 -0.00 -0.10 -0.00 -0.00 -0.01 12 1 0.00 0.01 -0.24 -0.00 -0.01 0.21 -0.00 -0.00 0.02 13 1 -0.29 -0.38 -0.15 0.24 0.32 0.12 0.02 0.02 0.01 14 1 0.28 0.37 -0.14 -0.23 -0.31 0.11 -0.02 -0.02 0.01 15 1 -0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 -0.15 16 6 0.00 0.00 -0.02 0.00 -0.00 -0.03 -0.00 0.00 0.15 17 1 0.00 -0.00 0.05 0.00 0.00 0.06 -0.00 0.00 -0.31 18 1 0.09 0.01 0.03 0.11 0.02 0.03 -0.59 -0.08 -0.18 19 1 -0.09 -0.01 0.03 -0.11 -0.02 0.03 0.59 0.08 -0.18 20 1 -0.00 -0.00 -0.08 -0.00 0.00 -0.12 0.00 -0.00 -0.17 21 1 0.23 -0.31 -0.11 0.27 -0.36 -0.13 0.07 -0.10 -0.04 22 1 -0.23 0.32 -0.12 -0.27 0.37 -0.14 -0.07 0.10 -0.04 23 1 0.00 -0.01 -0.20 0.01 -0.01 -0.24 0.00 -0.00 -0.06 31 32 33 A A A Frequencies -- 1162.4966 1175.2877 1268.6877 Red. masses -- 1.6709 1.8451 2.7175 Frc consts -- 1.3304 1.5016 2.5771 IR Inten -- 6.9998 16.0180 76.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.01 -0.04 -0.00 -0.02 -0.02 -0.00 2 6 0.03 -0.14 0.00 -0.01 0.10 0.00 0.05 0.11 0.00 3 6 0.01 -0.01 0.00 -0.03 -0.09 0.00 -0.07 -0.05 0.00 4 6 0.00 0.03 0.00 -0.14 0.01 -0.00 0.12 -0.01 0.00 5 6 -0.01 -0.02 -0.00 -0.03 0.09 0.00 -0.07 0.05 0.00 6 6 -0.03 -0.13 -0.00 -0.00 -0.11 0.00 0.04 -0.11 0.00 7 6 -0.00 -0.00 -0.00 0.08 0.00 -0.00 0.27 -0.00 -0.01 8 7 0.00 0.09 0.00 -0.05 0.00 0.00 -0.13 0.00 0.01 9 1 0.56 -0.16 0.12 -0.07 0.00 -0.01 -0.22 0.02 -0.04 10 1 -0.56 -0.16 -0.12 -0.10 -0.01 -0.02 -0.22 -0.02 -0.04 11 6 0.01 0.07 -0.00 -0.01 0.05 -0.00 -0.02 0.02 -0.00 12 1 0.11 0.15 0.01 0.12 0.16 0.00 0.11 0.13 0.00 13 1 0.05 0.00 0.02 0.04 -0.01 0.03 0.06 0.01 0.05 14 1 0.04 0.02 -0.02 0.04 -0.01 -0.03 0.06 0.00 -0.05 15 1 0.22 0.11 0.00 0.51 0.39 0.00 -0.50 -0.19 -0.00 16 6 -0.00 -0.01 -0.00 0.07 -0.00 0.00 -0.03 0.00 0.00 17 1 0.04 0.01 0.00 0.12 0.01 -0.00 -0.10 -0.02 -0.00 18 1 -0.02 0.02 0.01 0.08 -0.01 0.00 -0.08 0.02 -0.01 19 1 -0.02 0.02 -0.01 0.08 -0.00 -0.00 -0.08 0.02 0.01 20 1 -0.24 0.13 -0.00 0.50 -0.39 0.00 -0.54 0.22 -0.00 21 1 -0.05 0.02 0.02 0.03 -0.00 -0.02 0.06 0.00 -0.05 22 1 -0.05 0.00 -0.02 0.04 -0.01 0.02 0.07 -0.01 0.05 23 1 -0.11 0.16 -0.01 0.11 -0.14 0.00 0.12 -0.14 0.00 34 35 36 A A A Frequencies -- 1293.7551 1316.1826 1339.1200 Red. masses -- 1.6568 4.8770 3.3249 Frc consts -- 1.6339 4.9778 3.5129 IR Inten -- 9.4728 34.5198 6.1722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.00 0.06 -0.07 0.00 0.03 -0.02 -0.00 2 6 0.11 0.06 0.00 -0.19 0.25 -0.00 -0.14 -0.02 -0.00 3 6 -0.03 -0.01 -0.00 0.00 0.07 -0.00 0.16 -0.11 0.00 4 6 0.03 -0.10 0.00 0.30 -0.03 0.00 0.07 0.18 0.00 5 6 0.04 -0.01 0.00 0.07 0.01 -0.00 -0.14 -0.12 -0.00 6 6 -0.15 0.01 -0.00 -0.17 -0.23 -0.00 0.06 -0.12 0.00 7 6 -0.02 0.02 0.00 -0.16 -0.08 0.01 -0.03 0.23 0.00 8 7 0.01 -0.03 -0.00 0.08 0.03 -0.01 0.02 -0.07 -0.00 9 1 -0.11 0.03 -0.02 0.28 -0.03 0.09 -0.38 0.11 -0.08 10 1 0.14 0.02 0.03 -0.06 -0.06 0.02 0.42 0.10 0.10 11 6 0.05 -0.00 0.00 0.05 0.08 0.00 -0.01 0.00 0.00 12 1 -0.04 -0.07 -0.01 0.09 0.12 0.01 0.15 0.14 -0.01 13 1 -0.05 0.14 -0.05 0.03 0.13 -0.00 0.07 0.08 0.06 14 1 -0.05 0.14 0.05 0.02 0.15 0.01 0.07 0.06 -0.06 15 1 0.60 0.30 0.00 -0.09 -0.11 0.00 0.37 0.15 0.00 16 6 -0.01 0.03 -0.00 -0.09 -0.00 -0.00 -0.03 -0.04 -0.00 17 1 -0.10 -0.01 0.00 -0.21 -0.04 0.00 0.08 0.01 0.00 18 1 0.04 -0.06 -0.03 -0.18 0.03 -0.02 -0.08 0.10 0.06 19 1 0.04 -0.06 0.03 -0.18 0.03 0.02 -0.07 0.10 -0.06 20 1 -0.52 0.27 -0.00 0.45 -0.15 0.00 -0.32 0.17 -0.00 21 1 0.05 0.10 -0.05 0.02 -0.21 0.01 -0.06 -0.02 0.07 22 1 0.06 0.10 0.05 0.02 -0.21 -0.00 -0.06 0.00 -0.06 23 1 0.06 -0.09 0.01 0.14 -0.15 -0.00 -0.09 0.08 0.02 37 38 39 A A A Frequencies -- 1409.2045 1411.2875 1413.2054 Red. masses -- 1.2360 1.2522 1.2953 Frc consts -- 1.4462 1.4694 1.5241 IR Inten -- 1.2358 0.3361 1.1954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.00 0.05 -0.07 0.00 0.05 -0.09 0.00 2 6 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 0.04 0.00 3 6 -0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 4 6 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 -0.00 0.00 5 6 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 0.01 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.04 0.00 7 6 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 9 1 0.00 0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 0.00 10 1 -0.00 -0.01 0.01 -0.04 -0.01 -0.00 0.01 0.01 -0.00 11 6 -0.02 -0.02 -0.00 -0.06 -0.10 -0.00 0.04 0.08 0.00 12 1 0.09 0.07 0.00 0.33 0.24 0.01 -0.24 -0.17 -0.01 13 1 0.05 0.10 0.06 0.17 0.38 0.20 -0.11 -0.29 -0.14 14 1 0.05 0.11 -0.05 0.16 0.40 -0.20 -0.10 -0.30 0.13 15 1 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 -0.05 -0.01 0.00 16 6 -0.13 -0.01 -0.00 -0.01 0.00 -0.00 -0.06 -0.00 -0.00 17 1 0.44 0.20 0.00 0.04 0.02 0.00 0.22 0.10 0.00 18 1 0.47 -0.05 0.23 0.05 -0.02 0.01 0.24 -0.02 0.11 19 1 0.47 -0.05 -0.22 0.05 -0.02 -0.01 0.24 -0.02 -0.11 20 1 -0.01 0.00 -0.00 0.04 -0.02 0.00 -0.04 0.00 0.00 21 1 0.09 -0.20 -0.11 -0.13 0.31 0.15 -0.12 0.36 0.16 22 1 0.09 -0.19 0.11 -0.13 0.29 -0.16 -0.13 0.34 -0.17 23 1 0.17 -0.13 0.01 -0.25 0.18 -0.01 -0.29 0.20 -0.01 40 41 42 A A A Frequencies -- 1441.8795 1464.9072 1475.9648 Red. masses -- 2.2644 1.5716 1.0432 Frc consts -- 2.7737 1.9871 1.3389 IR Inten -- 5.0421 35.8538 9.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 0.05 0.04 -0.00 0.00 0.00 -0.00 2 6 0.13 -0.03 0.00 -0.08 -0.07 -0.00 0.00 -0.00 -0.00 3 6 -0.09 -0.06 -0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 4 6 -0.01 0.19 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.02 5 6 0.10 -0.06 0.00 -0.00 -0.03 0.00 0.00 -0.00 0.00 6 6 -0.14 -0.02 -0.00 -0.07 0.07 0.00 -0.00 0.00 0.00 7 6 0.01 0.03 -0.00 0.13 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.08 0.01 -0.02 -0.12 0.05 -0.01 0.00 -0.00 0.00 10 1 0.07 0.01 0.02 -0.12 -0.04 -0.01 -0.00 0.00 -0.00 11 6 0.04 -0.01 0.00 0.04 -0.03 -0.00 0.00 -0.00 0.00 12 1 0.11 0.06 -0.01 0.16 0.08 0.02 -0.00 0.00 -0.02 13 1 -0.16 0.13 -0.12 -0.34 0.08 -0.25 -0.00 0.01 -0.00 14 1 -0.16 0.12 0.13 -0.34 0.10 0.27 0.01 -0.01 -0.00 15 1 -0.20 -0.24 -0.00 0.17 0.07 0.00 -0.00 -0.00 0.00 16 6 0.02 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 -0.05 17 1 -0.12 -0.11 -0.00 0.02 0.02 -0.01 -0.00 -0.00 0.71 18 1 -0.01 0.37 0.25 0.02 -0.02 0.01 -0.31 0.38 0.05 19 1 -0.01 0.38 -0.24 0.02 -0.02 -0.01 0.31 -0.37 0.05 20 1 0.21 -0.25 0.00 0.17 -0.06 0.00 0.00 -0.00 -0.00 21 1 0.13 0.12 -0.11 -0.35 -0.10 0.27 -0.02 -0.03 0.01 22 1 0.14 0.12 0.10 -0.35 -0.08 -0.25 0.01 0.03 -0.00 23 1 -0.10 0.06 0.01 0.17 -0.08 0.02 0.00 -0.00 0.05 43 44 45 A A A Frequencies -- 1477.3953 1478.4668 1489.2146 Red. masses -- 1.0459 1.0429 1.0617 Frc consts -- 1.3450 1.3431 1.3873 IR Inten -- 23.3764 0.0139 1.0346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.00 0.00 -0.04 0.02 0.02 0.00 2 6 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 4 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 6 6 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.00 7 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.02 -0.00 0.02 0.01 -0.00 0.01 10 1 0.00 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 11 6 -0.00 0.00 -0.04 -0.00 0.00 0.04 -0.02 0.02 -0.00 12 1 0.01 -0.00 0.52 -0.04 -0.01 -0.48 -0.18 -0.13 0.05 13 1 0.13 -0.34 0.03 -0.08 0.31 0.01 0.25 -0.10 0.17 14 1 -0.14 0.33 0.05 0.17 -0.31 -0.08 0.22 -0.03 -0.17 15 1 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.08 0.05 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 17 1 0.00 -0.00 -0.02 -0.01 -0.01 -0.05 -0.31 -0.14 -0.00 18 1 0.01 -0.01 -0.00 0.03 -0.01 0.01 0.11 0.36 0.26 19 1 -0.01 0.01 -0.00 -0.02 0.04 -0.01 0.11 0.36 -0.26 20 1 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.04 0.04 -0.00 21 1 -0.13 -0.30 0.04 -0.18 -0.33 0.08 -0.21 -0.02 0.16 22 1 0.13 0.32 0.03 0.09 0.33 -0.00 -0.24 -0.10 -0.16 23 1 0.01 0.00 0.48 0.04 -0.01 0.51 0.17 -0.12 -0.05 46 47 48 A A A Frequencies -- 1504.5420 1516.1557 1620.7829 Red. masses -- 1.3238 1.7456 6.2625 Frc consts -- 1.7656 2.3642 9.6927 IR Inten -- 25.4383 156.0732 1.6934 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.00 2 6 0.08 -0.01 0.00 -0.09 -0.09 -0.00 0.01 -0.24 0.00 3 6 -0.04 -0.02 -0.00 -0.04 0.06 -0.00 -0.14 0.19 -0.00 4 6 -0.00 0.08 0.00 0.10 0.00 0.00 -0.00 -0.29 0.00 5 6 0.05 -0.02 0.00 -0.04 -0.05 0.00 0.12 0.19 0.00 6 6 -0.08 -0.02 -0.00 -0.09 0.08 -0.00 0.02 -0.25 -0.00 7 6 -0.00 0.04 0.00 0.13 0.01 -0.00 -0.01 0.39 0.00 8 7 0.00 -0.02 -0.00 -0.03 -0.00 0.01 -0.00 -0.07 0.00 9 1 -0.07 0.02 -0.01 -0.04 -0.01 -0.03 -0.27 0.05 -0.07 10 1 0.07 0.01 0.01 -0.03 0.01 -0.03 0.32 0.08 0.06 11 6 -0.01 0.03 -0.00 -0.00 0.01 -0.00 0.00 0.03 -0.00 12 1 -0.20 -0.15 0.04 -0.28 -0.23 0.03 0.07 0.08 0.01 13 1 0.28 -0.08 0.18 0.29 -0.09 0.19 -0.00 -0.02 -0.00 14 1 0.25 -0.01 -0.19 0.27 -0.03 -0.19 -0.01 -0.01 0.01 15 1 -0.10 -0.11 -0.00 0.27 0.11 0.00 -0.31 -0.06 -0.00 16 6 -0.01 0.01 0.00 -0.03 0.00 -0.00 0.00 0.02 -0.00 17 1 0.29 0.12 0.00 0.01 0.01 0.00 -0.21 -0.06 -0.00 18 1 -0.11 -0.27 -0.21 -0.02 -0.02 -0.01 0.10 0.08 0.08 19 1 -0.11 -0.27 0.20 -0.02 -0.03 0.01 0.10 0.08 -0.08 20 1 0.05 -0.09 0.00 0.29 -0.13 0.00 0.33 -0.08 0.00 21 1 -0.26 -0.01 0.19 0.27 0.03 -0.19 -0.01 -0.01 0.01 22 1 -0.29 -0.08 -0.19 0.29 0.08 0.18 -0.02 -0.02 -0.01 23 1 0.21 -0.16 -0.05 -0.28 0.23 0.03 -0.04 0.06 -0.01 49 50 51 A A A Frequencies -- 1640.4487 1656.2689 3002.6307 Red. masses -- 2.7838 1.3958 1.0421 Frc consts -- 4.4137 2.2561 5.5355 IR Inten -- 10.0581 104.3246 63.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.02 0.01 0.01 2 6 -0.16 -0.00 0.00 -0.07 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.19 -0.07 0.00 0.07 -0.03 -0.00 0.00 -0.00 0.00 4 6 -0.15 -0.02 -0.00 -0.05 -0.00 0.00 0.00 0.00 -0.00 5 6 0.19 0.08 0.00 0.07 0.03 -0.00 -0.00 -0.00 -0.00 6 6 -0.15 -0.01 0.00 -0.06 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.07 0.01 -0.01 0.05 -0.00 0.02 0.00 -0.00 0.00 8 7 0.06 -0.00 -0.01 -0.09 0.00 0.02 -0.00 0.00 -0.00 9 1 -0.42 0.31 0.15 0.51 -0.40 -0.22 -0.00 -0.00 0.00 10 1 -0.41 -0.31 0.15 0.51 0.40 -0.22 -0.00 -0.00 0.00 11 6 0.01 0.01 -0.00 0.01 -0.00 0.00 0.04 0.03 -0.01 12 1 -0.09 -0.08 0.01 -0.00 -0.01 -0.00 0.19 -0.22 -0.01 13 1 0.09 0.00 0.05 -0.01 0.03 0.00 -0.41 -0.07 0.59 14 1 0.08 0.01 -0.05 -0.00 0.03 0.00 -0.29 -0.03 -0.42 15 1 -0.26 -0.16 -0.00 -0.09 -0.06 0.00 -0.00 0.01 0.00 16 6 0.02 0.00 0.00 0.01 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 0.01 0.00 18 1 0.05 0.01 0.02 0.02 0.00 0.01 -0.00 -0.00 0.01 19 1 0.05 0.01 -0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.01 20 1 -0.25 0.18 -0.00 -0.10 0.07 0.00 0.00 0.00 0.00 21 1 0.08 -0.01 -0.05 0.00 -0.03 0.00 0.11 -0.01 0.16 22 1 0.09 -0.01 0.05 -0.01 -0.03 0.00 0.16 -0.03 -0.23 23 1 -0.09 0.08 0.01 -0.00 0.01 -0.00 -0.08 -0.08 0.00 52 53 54 A A A Frequencies -- 3003.8447 3015.6184 3041.4703 Red. masses -- 1.0421 1.0374 1.0978 Frc consts -- 5.5402 5.5582 5.9835 IR Inten -- 60.5848 69.0655 33.6734 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 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 0.00 -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 7 -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 -0.01 -0.01 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.09 12 1 0.07 -0.08 -0.00 0.00 -0.01 -0.00 -0.07 0.08 -0.02 13 1 -0.16 -0.03 0.23 -0.01 -0.00 0.02 -0.35 -0.06 0.47 14 1 -0.11 -0.01 -0.16 -0.01 -0.00 -0.01 0.48 0.05 0.63 15 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.05 -0.02 -0.00 0.00 0.00 0.00 17 1 -0.01 0.02 0.00 0.14 -0.40 -0.00 -0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 0.22 0.30 -0.52 -0.00 -0.00 0.00 19 1 -0.01 -0.01 -0.02 0.22 0.30 0.53 -0.00 -0.00 -0.00 20 1 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 21 1 -0.29 0.03 -0.42 -0.01 0.00 -0.02 -0.00 0.00 -0.00 22 1 -0.41 0.07 0.59 -0.02 0.00 0.03 0.00 -0.00 -0.00 23 1 0.19 0.22 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3042.7160 3057.6383 3091.0644 Red. masses -- 1.0978 1.1006 1.0998 Frc consts -- 5.9884 6.0625 6.1913 IR Inten -- 33.8034 32.4426 32.8868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.09 -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 0.00 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 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.09 0.00 17 1 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.32 0.85 0.00 18 1 -0.00 -0.00 0.00 -0.26 -0.35 0.56 0.11 0.12 -0.24 19 1 -0.00 -0.00 -0.00 0.25 0.34 0.56 0.10 0.12 0.24 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.48 -0.06 0.63 0.00 0.00 0.00 0.00 -0.00 0.00 22 1 -0.35 0.06 0.47 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 1 -0.07 -0.08 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3101.2641 3101.8723 3140.8927 Red. masses -- 1.0969 1.0970 1.0892 Frc consts -- 6.2157 6.2185 6.3312 IR Inten -- 26.9938 24.4355 44.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.07 -0.06 -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 -0.04 -0.07 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 0.01 -0.02 -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 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.07 -0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 12 1 -0.60 0.72 0.02 0.09 -0.10 -0.00 -0.01 0.01 0.00 13 1 -0.09 -0.03 0.15 0.01 0.00 -0.02 -0.00 0.00 0.00 14 1 -0.14 -0.03 -0.21 0.02 0.00 0.03 -0.00 0.00 -0.00 15 1 0.02 -0.04 -0.00 -0.00 0.01 0.00 -0.14 0.25 0.00 16 6 -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 0.01 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.00 -0.01 0.00 -0.02 -0.05 0.00 0.47 0.83 -0.00 21 1 0.02 -0.00 0.03 0.14 -0.03 0.21 0.00 0.00 0.01 22 1 0.01 -0.00 -0.02 0.09 -0.03 -0.15 0.00 0.00 -0.00 23 1 0.09 0.10 -0.00 0.60 0.71 -0.02 0.03 0.04 -0.00 61 62 63 A A A Frequencies -- 3144.9976 3550.2659 3636.5386 Red. masses -- 1.0895 1.0484 1.0973 Frc consts -- 6.3492 7.7858 8.5495 IR Inten -- 28.3894 19.9200 36.6577 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 0.01 0.02 -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 0.04 -0.07 -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 7 0.00 -0.00 0.00 -0.05 -0.00 0.03 -0.00 -0.08 -0.00 9 1 0.00 0.00 -0.00 0.31 0.59 -0.23 0.31 0.58 -0.25 10 1 0.00 -0.00 -0.00 0.30 -0.59 -0.24 -0.31 0.58 0.26 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.03 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.46 0.83 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -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 -0.14 -0.25 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 0.01 0.00 -0.00 -0.00 23 1 -0.01 -0.01 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 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 135.10480 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1039.731868 1436.558648 2441.107177 X 0.999992 0.000570 -0.003963 Y -0.000570 1.000000 0.000027 Z 0.003963 -0.000025 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08330 0.06029 0.03548 Rotational constants (GHZ): 1.73578 1.25629 0.73931 1 imaginary frequencies ignored. Zero-point vibrational energy 521947.2 (Joules/Mol) 124.74838 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.66 241.52 251.25 273.57 327.58 (Kelvin) 392.69 422.69 454.55 500.49 503.91 666.91 729.28 738.48 819.69 823.83 827.90 924.77 1090.08 1126.76 1262.57 1296.87 1326.00 1399.19 1471.03 1474.09 1485.25 1520.53 1524.88 1527.69 1672.57 1690.98 1825.36 1861.43 1893.69 1926.69 2027.53 2030.53 2033.29 2074.54 2107.67 2123.58 2125.64 2127.18 2142.65 2164.70 2181.41 2331.95 2360.24 2383.00 4320.12 4321.86 4338.80 4376.00 4377.79 4399.26 4447.35 4462.03 4462.90 4519.04 4524.95 5108.04 5232.17 Zero-point correction= 0.198799 (Hartree/Particle) Thermal correction to Energy= 0.208718 Thermal correction to Enthalpy= 0.209662 Thermal correction to Gibbs Free Energy= 0.164617 Sum of electronic and zero-point Energies= -405.485858 Sum of electronic and thermal Energies= -405.475939 Sum of electronic and thermal Enthalpies= -405.474995 Sum of electronic and thermal Free Energies= -405.520040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.972 38.941 94.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.615 Rotational 0.889 2.981 29.679 Vibrational 129.195 32.980 24.511 Vibration 1 0.609 1.933 3.100 Vibration 2 0.625 1.882 2.459 Vibration 3 0.627 1.874 2.385 Vibration 4 0.633 1.853 2.226 Vibration 5 0.651 1.799 1.897 Vibration 6 0.676 1.723 1.578 Vibration 7 0.689 1.685 1.452 Vibration 8 0.703 1.643 1.331 Vibration 9 0.725 1.580 1.176 Vibration 10 0.727 1.575 1.165 Vibration 11 0.821 1.331 0.756 Vibration 12 0.862 1.235 0.641 Vibration 13 0.868 1.221 0.626 Vibration 14 0.926 1.097 0.505 Vibration 15 0.929 1.091 0.499 Vibration 16 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.191199D-75 -75.718515 -174.348323 Total V=0 0.528066D+16 15.722688 36.202827 Vib (Bot) 0.453173D-89 -89.343736 -205.721555 Vib (Bot) 1 0.170287D+01 0.231181 0.532313 Vib (Bot) 2 0.120137D+01 0.079678 0.183465 Vib (Bot) 3 0.115229D+01 0.061560 0.141747 Vib (Bot) 4 0.105255D+01 0.022243 0.051216 Vib (Bot) 5 0.865956D+00 -0.062504 -0.143922 Vib (Bot) 6 0.707017D+00 -0.150570 -0.346701 Vib (Bot) 7 0.649576D+00 -0.187370 -0.431435 Vib (Bot) 8 0.596450D+00 -0.224426 -0.516760 Vib (Bot) 9 0.531122D+00 -0.274806 -0.632764 Vib (Bot) 10 0.526710D+00 -0.278429 -0.641106 Vib (Bot) 11 0.365874D+00 -0.436669 -1.005467 Vib (Bot) 12 0.322261D+00 -0.491792 -1.132393 Vib (Bot) 13 0.316417D+00 -0.499740 -1.150693 Vib (Bot) 14 0.270222D+00 -0.568280 -1.308513 Vib (Bot) 15 0.268098D+00 -0.571706 -1.316401 Vib (Bot) 16 0.266035D+00 -0.575062 -1.324129 Vib (V=0) 0.125160D+03 2.097467 4.829595 Vib (V=0) 1 0.227475D+01 0.356935 0.821872 Vib (V=0) 2 0.180127D+01 0.255578 0.588491 Vib (V=0) 3 0.175609D+01 0.244547 0.563089 Vib (V=0) 4 0.166527D+01 0.221486 0.509989 Vib (V=0) 5 0.149994D+01 0.176074 0.405425 Vib (V=0) 6 0.136595D+01 0.135435 0.311852 Vib (V=0) 7 0.131973D+01 0.120483 0.277423 Vib (V=0) 8 0.127830D+01 0.106633 0.245532 Vib (V=0) 9 0.122945D+01 0.089709 0.206563 Vib (V=0) 10 0.122624D+01 0.088575 0.203952 Vib (V=0) 11 0.111957D+01 0.049050 0.112942 Vib (V=0) 12 0.109485D+01 0.039357 0.090622 Vib (V=0) 13 0.109171D+01 0.038107 0.087745 Vib (V=0) 14 0.106835D+01 0.028713 0.066114 Vib (V=0) 15 0.106734D+01 0.028304 0.065171 Vib (V=0) 16 0.106637D+01 0.027908 0.064260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617249D+08 7.790460 17.938197 Rotational 0.683536D+06 5.834761 13.435035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027595 -0.000032096 0.000018763 2 6 -0.000046939 -0.000003144 0.000033910 3 6 -0.000017349 -0.000007943 0.000015322 4 6 -0.000033701 -0.000002403 -0.000020147 5 6 -0.000003445 -0.000002678 -0.000022691 6 6 0.000005559 -0.000003638 -0.000053672 7 6 0.000245732 0.000043257 0.000136813 8 7 -0.000206883 -0.000045798 -0.000117962 9 1 0.000020955 0.000009710 0.000017846 10 1 0.000026662 0.000008520 0.000008689 11 6 0.000002754 -0.000032941 -0.000034099 12 1 -0.000015571 0.000014445 0.000010519 13 1 -0.000004103 0.000028272 0.000021497 14 1 0.000016181 -0.000006991 0.000004169 15 1 0.000004589 0.000000595 0.000001716 16 6 -0.000002115 0.000000042 -0.000028546 17 1 0.000011090 -0.000002892 0.000005649 18 1 -0.000007913 -0.000007463 0.000008413 19 1 -0.000005329 0.000006212 0.000012846 20 1 0.000005811 0.000000996 0.000002328 21 1 0.000012939 -0.000007843 0.000011421 22 1 0.000016657 0.000028180 -0.000014292 23 1 0.000002013 0.000015599 -0.000018492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245732 RMS 0.000048263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185062 RMS 0.000023029 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 --- -0.00003 0.00214 0.00224 0.00559 0.01519 Eigenvalues --- 0.01549 0.01644 0.01811 0.01906 0.01951 Eigenvalues --- 0.02104 0.02457 0.02538 0.02772 0.05679 Eigenvalues --- 0.05684 0.05696 0.05795 0.05851 0.05864 Eigenvalues --- 0.11750 0.11863 0.11952 0.12068 0.12497 Eigenvalues --- 0.13243 0.13925 0.14196 0.14373 0.14393 Eigenvalues --- 0.14529 0.14535 0.15799 0.18105 0.19224 Eigenvalues --- 0.19533 0.19610 0.20648 0.21679 0.22768 Eigenvalues --- 0.30144 0.30232 0.30831 0.32181 0.32208 Eigenvalues --- 0.32524 0.32949 0.33148 0.33260 0.33719 Eigenvalues --- 0.34108 0.34255 0.34281 0.35034 0.35187 Eigenvalues --- 0.37165 0.41714 0.43741 0.45535 0.45681 Eigenvalues --- 0.46319 0.47053 0.49527 Eigenvalue 1 is -3.03D-05 should be greater than 0.000000 Eigenvector: D27 D28 D26 D24 D25 1 0.42342 0.42339 0.41447 0.39638 0.39635 D23 D18 D22 D16 D21 1 0.38742 0.03538 -0.03530 0.03265 -0.03240 Angle between quadratic step and forces= 88.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01559490 RMS(Int)= 0.00034968 Iteration 2 RMS(Cart)= 0.00036220 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84847 0.00000 0.00000 0.00000 0.00000 2.84847 R2 2.06905 -0.00000 0.00000 -0.00003 -0.00003 2.06903 R3 2.07108 0.00002 0.00000 0.00005 0.00005 2.07113 R4 2.05993 0.00001 0.00000 0.00004 0.00004 2.05997 R5 2.63100 -0.00003 0.00000 -0.00002 -0.00002 2.63098 R6 2.66275 -0.00006 0.00000 -0.00023 -0.00023 2.66252 R7 2.63827 -0.00003 0.00000 -0.00007 -0.00007 2.63820 R8 2.05255 0.00000 0.00000 0.00001 0.00001 2.05255 R9 2.63244 -0.00003 0.00000 -0.00005 -0.00005 2.63239 R10 2.85323 -0.00000 0.00000 -0.00002 -0.00002 2.85322 R11 2.63704 -0.00003 0.00000 -0.00005 -0.00005 2.63699 R12 2.05190 0.00000 0.00000 -0.00000 -0.00000 2.05190 R13 2.65660 -0.00006 0.00000 -0.00020 -0.00020 2.65640 R14 2.84850 0.00000 0.00000 -0.00000 -0.00000 2.84850 R15 2.65370 0.00019 0.00000 0.00083 0.00083 2.65453 R16 1.90964 -0.00000 0.00000 0.00005 0.00005 1.90969 R17 1.90961 -0.00000 0.00000 0.00005 0.00005 1.90966 R18 2.06000 0.00001 0.00000 0.00003 0.00003 2.06003 R19 2.07119 0.00002 0.00000 0.00005 0.00005 2.07125 R20 2.06920 -0.00000 0.00000 -0.00003 -0.00003 2.06917 R21 2.06233 0.00000 0.00000 0.00002 0.00002 2.06235 R22 2.06726 -0.00000 0.00000 -0.00038 -0.00038 2.06688 R23 2.06737 0.00000 0.00000 0.00036 0.00036 2.06774 A1 1.94959 -0.00002 0.00000 -0.00007 -0.00007 1.94952 A2 1.95382 0.00001 0.00000 0.00007 0.00007 1.95389 A3 1.93417 0.00002 0.00000 0.00007 0.00007 1.93425 A4 1.86530 0.00002 0.00000 0.00022 0.00022 1.86552 A5 1.88240 -0.00000 0.00000 0.00001 0.00001 1.88241 A6 1.87475 -0.00003 0.00000 -0.00032 -0.00032 1.87443 A7 2.10609 0.00001 0.00000 0.00002 0.00002 2.10611 A8 2.10051 0.00000 0.00000 0.00006 0.00006 2.10057 A9 2.07657 -0.00001 0.00000 -0.00008 -0.00008 2.07649 A10 2.13590 -0.00001 0.00000 -0.00006 -0.00006 2.13584 A11 2.06571 0.00001 0.00000 0.00009 0.00009 2.06580 A12 2.08157 -0.00000 0.00000 -0.00002 -0.00002 2.08155 A13 2.04896 0.00001 0.00000 0.00009 0.00008 2.04905 A14 2.11278 -0.00001 0.00000 -0.00007 -0.00007 2.11271 A15 2.12144 0.00000 0.00000 -0.00001 -0.00002 2.12142 A16 2.13648 -0.00001 0.00000 -0.00007 -0.00007 2.13641 A17 2.08085 -0.00000 0.00000 -0.00002 -0.00002 2.08083 A18 2.06586 0.00001 0.00000 0.00009 0.00009 2.06594 A19 2.07604 -0.00001 0.00000 -0.00007 -0.00007 2.07596 A20 2.10508 0.00001 0.00000 0.00002 0.00002 2.10510 A21 2.10206 0.00000 0.00000 0.00005 0.00005 2.10211 A22 2.09240 0.00003 0.00000 0.00020 0.00020 2.09260 A23 2.09352 -0.00001 0.00000 -0.00011 -0.00011 2.09341 A24 2.09581 -0.00001 0.00000 -0.00014 -0.00014 2.09567 A25 2.00372 -0.00003 0.00000 -0.00082 -0.00082 2.00291 A26 2.00411 -0.00003 0.00000 -0.00083 -0.00083 2.00327 A27 1.92553 0.00003 0.00000 -0.00033 -0.00033 1.92520 A28 1.93427 0.00002 0.00000 0.00008 0.00008 1.93435 A29 1.95418 0.00001 0.00000 0.00007 0.00007 1.95425 A30 1.94995 -0.00002 0.00000 -0.00008 -0.00008 1.94987 A31 1.87447 -0.00003 0.00000 -0.00032 -0.00032 1.87416 A32 1.88194 -0.00000 0.00000 0.00002 0.00002 1.88196 A33 1.86514 0.00002 0.00000 0.00022 0.00022 1.86537 A34 1.93995 0.00001 0.00000 0.00009 0.00009 1.94004 A35 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A36 1.94663 0.00000 0.00000 -0.00002 -0.00002 1.94661 A37 1.87999 -0.00001 0.00000 0.00072 0.00072 1.88071 A38 1.87980 -0.00001 0.00000 -0.00095 -0.00095 1.87885 A39 1.86705 0.00001 0.00000 0.00015 0.00015 1.86720 D1 2.11621 -0.00001 0.00000 -0.00101 -0.00101 2.11520 D2 -1.02131 -0.00001 0.00000 -0.00026 -0.00026 -1.02157 D3 -2.07583 0.00001 0.00000 -0.00073 -0.00073 -2.07655 D4 1.06984 0.00001 0.00000 0.00002 0.00002 1.06986 D5 0.01676 -0.00001 0.00000 -0.00103 -0.00103 0.01572 D6 -3.12076 -0.00000 0.00000 -0.00029 -0.00029 -3.12105 D7 -3.13525 0.00000 0.00000 0.00053 0.00053 -3.13472 D8 0.00553 0.00000 0.00000 0.00022 0.00022 0.00575 D9 0.00232 0.00000 0.00000 -0.00020 -0.00020 0.00212 D10 -3.14008 0.00000 0.00000 -0.00052 -0.00052 -3.14060 D11 3.13100 -0.00000 0.00000 -0.00128 -0.00128 3.12972 D12 0.04725 0.00000 0.00000 -0.00017 -0.00017 0.04708 D13 -0.00659 -0.00000 0.00000 -0.00054 -0.00054 -0.00714 D14 -3.09034 0.00000 0.00000 0.00057 0.00057 -3.08977 D15 0.00194 0.00000 0.00000 0.00086 0.00086 0.00281 D16 -3.14055 0.00000 0.00000 0.00396 0.00396 -3.13659 D17 -3.13883 0.00000 0.00000 0.00118 0.00118 -3.13765 D18 0.00186 0.00000 0.00000 0.00428 0.00428 0.00614 D19 -0.00201 -0.00000 0.00000 -0.00081 -0.00081 -0.00282 D20 3.13898 -0.00000 0.00000 -0.00116 -0.00116 3.13782 D21 3.14049 -0.00000 0.00000 -0.00392 -0.00392 3.13657 D22 -0.00170 -0.00000 0.00000 -0.00428 -0.00428 -0.00598 D23 -3.13612 0.00000 0.00000 0.04696 0.04696 -3.08915 D24 -1.03762 -0.00000 0.00000 0.04795 0.04795 -0.98968 D25 1.04897 0.00001 0.00000 0.04812 0.04812 1.09710 D26 0.00453 0.00000 0.00000 0.05019 0.05019 0.05473 D27 2.10303 -0.00000 0.00000 0.05117 0.05117 2.15420 D28 -2.09356 0.00001 0.00000 0.05135 0.05135 -2.04221 D29 -0.00219 -0.00000 0.00000 0.00009 0.00009 -0.00210 D30 3.13516 -0.00000 0.00000 -0.00064 -0.00064 3.13452 D31 3.13999 -0.00000 0.00000 0.00044 0.00044 3.14044 D32 -0.00584 -0.00000 0.00000 -0.00029 -0.00029 -0.00613 D33 0.00653 0.00000 0.00000 0.00060 0.00060 0.00712 D34 3.09020 -0.00000 0.00000 -0.00052 -0.00052 3.08968 D35 -3.13084 0.00000 0.00000 0.00133 0.00133 -3.12950 D36 -0.04717 -0.00000 0.00000 0.00022 0.00022 -0.04695 D37 -0.01516 0.00001 0.00000 0.00059 0.00059 -0.01457 D38 2.07739 -0.00001 0.00000 0.00028 0.00028 2.07768 D39 -2.11435 0.00001 0.00000 0.00056 0.00056 -2.11378 D40 3.12213 0.00000 0.00000 -0.00016 -0.00016 3.12197 D41 -1.06850 -0.00001 0.00000 -0.00047 -0.00047 -1.06897 D42 1.02294 0.00001 0.00000 -0.00019 -0.00019 1.02276 D43 -2.73192 0.00001 0.00000 0.00060 0.00060 -2.73133 D44 -0.47257 -0.00001 0.00000 -0.00151 -0.00151 -0.47408 D45 0.46763 0.00001 0.00000 0.00170 0.00170 0.46933 D46 2.72698 -0.00001 0.00000 -0.00040 -0.00040 2.72658 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.085760 0.001800 NO RMS Displacement 0.015596 0.001200 NO Predicted change in Energy=-8.492826D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,22) 1.096 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3923 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4089 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0862 -DE/DX = 0.0 ! ! R9 R(4,5) 1.393 -DE/DX = 0.0 ! ! R10 R(4,16) 1.5099 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3954 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4057 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.5074 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4047 -DE/DX = 0.0002 ! ! R16 R(8,9) 1.0106 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0105 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0961 -DE/DX = 0.0 ! ! R20 R(11,14) 1.095 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0913 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0937 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.6993 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.9495 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.8241 -DE/DX = 0.0 ! ! A4 A(21,1,22) 106.8865 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.8542 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.3969 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6712 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3541 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9742 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.3745 -DE/DX = 0.0 ! ! A11 A(2,3,20) 118.3616 -DE/DX = 0.0 ! ! A12 A(4,3,20) 119.2639 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.4018 -DE/DX = 0.0 ! ! A14 A(3,4,16) 121.0494 -DE/DX = 0.0 ! ! A15 A(5,4,16) 121.5487 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.4071 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.2231 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.3698 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.944 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.6135 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.4419 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.8969 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9436 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0731 -DE/DX = 0.0 ! ! A25 A(7,8,9) 114.7581 -DE/DX = 0.0 ! ! A26 A(7,8,10) 114.7792 -DE/DX = 0.0 ! ! A27 A(9,8,10) 110.3056 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.8301 -DE/DX = 0.0 ! ! A29 A(6,11,13) 111.9704 -DE/DX = 0.0 ! ! A30 A(6,11,14) 111.7194 -DE/DX = 0.0 ! ! A31 A(12,11,13) 107.3812 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.8283 -DE/DX = 0.0 ! ! A33 A(13,11,14) 106.8777 -DE/DX = 0.0 ! ! A34 A(4,16,17) 111.156 -DE/DX = 0.0 ! ! A35 A(4,16,18) 111.5467 -DE/DX = 0.0 ! ! A36 A(4,16,19) 111.5324 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.7569 -DE/DX = 0.0 ! ! A38 A(17,16,19) 107.6501 -DE/DX = 0.0 ! ! A39 A(18,16,19) 106.9827 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 121.192 -DE/DX = 0.0 ! ! D2 D(21,1,2,7) -58.5317 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -118.9777 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 61.2986 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 0.9009 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) -178.8227 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6061 -DE/DX = 0.0 ! ! D8 D(1,2,3,20) 0.3293 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1213 -DE/DX = 0.0 ! ! D10 D(7,2,3,20) -179.9432 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.3195 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.6977 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.4088 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.0307 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1609 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -179.7134 -DE/DX = 0.0 ! ! D17 D(20,3,4,5) -179.774 -DE/DX = 0.0 ! ! D18 D(20,3,4,16) 0.3517 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1616 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) 179.7839 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) 179.712 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) -0.3424 -DE/DX = 0.0 ! ! D23 D(3,4,16,17) -176.9954 -DE/DX = 0.0 ! ! D24 D(3,4,16,18) -56.7042 -DE/DX = 0.0 ! ! D25 D(3,4,16,19) 62.859 -DE/DX = 0.0 ! ! D26 D(5,4,16,17) 3.1355 -DE/DX = 0.0 ! ! D27 D(5,4,16,18) 123.4267 -DE/DX = 0.0 ! ! D28 D(5,4,16,19) -117.0101 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.1203 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.5945 -DE/DX = 0.0 ! ! D31 D(15,5,6,7) 179.9337 -DE/DX = 0.0 ! ! D32 D(15,5,6,11) -0.3515 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.4081 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 177.0256 -DE/DX = 0.0 ! ! D35 D(11,6,7,2) -179.3072 -DE/DX = 0.0 ! ! D36 D(11,6,7,8) -2.6898 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -0.8349 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 119.042 -DE/DX = 0.0 ! ! D39 D(5,6,11,14) -121.1107 -DE/DX = 0.0 ! ! D40 D(7,6,11,12) 178.8757 -DE/DX = 0.0 ! ! D41 D(7,6,11,13) -61.2475 -DE/DX = 0.0 ! ! D42 D(7,6,11,14) 58.5998 -DE/DX = 0.0 ! ! D43 D(2,7,8,9) -156.4936 -DE/DX = 0.0 ! ! D44 D(2,7,8,10) -27.1628 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 26.8906 -DE/DX = 0.0 ! ! D46 D(6,7,8,10) 156.2214 -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 0.751598D+00 0.191037D+01 0.637231D+01 x -0.482842D+00 -0.122726D+01 -0.409370D+01 y 0.493642D+00 0.125471D+01 0.418527D+01 z -0.296784D+00 -0.754349D+00 -0.251624D+01 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 0.160390D+03 0.237673D+02 0.264447D+02 aniso 0.859213D+02 0.127322D+02 0.141665D+02 xx 0.194139D+03 0.287684D+02 0.320092D+02 yx 0.147848D+01 0.219088D+00 0.243768D+00 yy 0.104301D+03 0.154559D+02 0.171970D+02 zx 0.816395D+01 0.120977D+01 0.134605D+01 zy -0.436853D-01 -0.647350D-02 -0.720274D-02 zz 0.182729D+03 0.270777D+02 0.301280D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00573000 0.00072401 0.00037773 6 -1.82940966 -1.86401362 -1.12603107 6 -1.10154534 -3.43260239 -3.10892985 6 -2.74936662 -5.17315500 -4.21149224 6 -5.19849554 -5.29692423 -3.25431206 6 -6.01953300 -3.76646531 -1.26998005 6 -4.31604208 -2.03770124 -0.18968903 7 -5.12666472 -0.39450084 1.72992014 1 -6.59412613 -1.03811070 2.76869216 1 -3.73879017 0.25149106 2.87145344 6 -8.69276695 -3.95348036 -0.30416446 1 -9.76098685 -5.35424105 -1.37204834 1 -8.75905309 -4.51179592 1.68925725 1 -9.68975940 -2.14658721 -0.45497064 1 -6.52816982 -6.62778676 -4.07349379 6 -1.89913246 -6.84895729 -6.35851695 1 -3.42784937 -8.07967958 -6.99218460 1 -1.27015679 -5.73871410 -7.98495425 1 -0.31371318 -8.05240922 -5.79978217 1 0.82041245 -3.28462185 -3.81400507 1 -0.69539093 1.94250665 -0.13705506 1 0.35387014 -0.37206861 2.00766318 1 1.82253243 -0.08465891 -0.96670283 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.751598D+00 0.191037D+01 0.637231D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.751598D+00 0.191037D+01 0.637231D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.160390D+03 0.237673D+02 0.264447D+02 aniso 0.859213D+02 0.127322D+02 0.141665D+02 xx 0.174471D+03 0.258539D+02 0.287663D+02 yx 0.109026D+02 0.161560D+01 0.179760D+01 yy 0.150175D+03 0.222537D+02 0.247606D+02 zx -0.192232D+02 -0.284859D+01 -0.316948D+01 zy 0.425869D+02 0.631072D+01 0.702163D+01 zz 0.156523D+03 0.231944D+02 0.258072D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H13N1\ESSELMAN\24-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H13N mesitylamine C1\\0,1\C,0.0018907385,0.0007838486, -0.0022785004\C,-0.0004789688,-0.0028526964,1.505060606\C,1.1959099902 ,-0.002156337,2.2171356925\C,1.2353514995,-0.0129133794,3.6126507154\C ,0.0172005267,-0.0270316037,4.2882505754\C,-1.208289248,-0.0282067329, 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THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 1 hours 24 minutes 3.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 17.3 seconds. File lengths (MBytes): RWF= 281 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 16:04:59 2025.