Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33207/Gau-1463169.inp" -scrdir="/scratch/webmo-1704971/33207/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1463171. 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 16-Mar-2023 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------- C17H19O3N --------- 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 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 O 10 B16 11 A15 12 D14 0 C 17 B17 10 A16 11 D15 0 H 18 B18 17 A17 10 D16 0 H 18 B19 17 A18 10 D17 0 H 18 B20 17 A19 10 D18 0 O 9 B21 10 A20 11 D19 0 H 22 B22 9 A21 10 D20 0 H 7 B23 8 A22 9 D21 0 H 7 B24 8 A23 9 D22 0 C 6 B25 7 A24 8 D23 0 O 26 B26 6 A25 7 D24 0 C 26 B27 6 A26 7 D25 0 H 28 B28 26 A27 6 D26 0 H 28 B29 26 A28 6 D27 0 H 28 B30 26 A29 6 D28 0 C 5 B31 6 A30 7 D29 0 C 2 B32 3 A31 4 D30 0 H 33 B33 2 A32 3 D31 0 H 32 B34 33 A33 2 D32 0 H 4 B35 5 A34 6 D33 0 H 3 B36 4 A35 5 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.50804 B2 1.39726 B3 1.38871 B4 1.39396 B5 1.43314 B6 1.47636 B7 1.51406 B8 1.39077 B9 1.40622 B10 1.38514 B11 1.39738 B12 1.40101 B13 1.08315 B14 1.08292 B15 1.08134 B16 1.37491 B17 1.42094 B18 1.08787 B19 1.09362 B20 1.09374 B21 1.36687 B22 0.96734 B23 1.08839 B24 1.08873 B25 1.37508 B26 1.22349 B27 1.51747 B28 1.09041 B29 1.09227 B30 1.08743 B31 1.39171 B32 1.39507 B33 1.08447 B34 1.08378 B35 1.08312 B36 1.08494 B37 1.09079 B38 1.09292 B39 1.09386 A1 120.73376 A2 121.21197 A3 120.27642 A4 120.68489 A5 117.68069 A6 113.68527 A7 120.7983 A8 120.50378 A9 120.35922 A10 119.22076 A11 118.54133 A12 118.50581 A13 120.18696 A14 120.79204 A15 125.82366 A16 118.22021 A17 106.09882 A18 111.06449 A19 111.09484 A20 119.29609 A21 107.62314 A22 110.07141 A23 109.72811 A24 118.96772 A25 121.80243 A26 117.17494 A27 112.39205 A28 110.48429 A29 107.61712 A30 120.23929 A31 117.94578 A32 119.51899 A33 120.26917 A34 119.30391 A35 119.27562 A36 111.38087 A37 111.28528 A38 111.15556 D1 -179.59215 D2 0.57462 D3 -179.22207 D4 96.57584 D5 -78.15022 D6 109.8568 D7 -179.9848 D8 0.1082 D9 -0.30197 D10 0.27963 D11 179.28157 D12 179.80683 D13 -179.97887 D14 179.89089 D15 -1.19968 D16 -179.28376 D17 -60.37694 D18 61.82389 D19 179.82621 D20 0.76206 D21 -11.38803 D22 -131.34502 D23 99.14141 D24 -1.4916 D25 178.22688 D26 -46.01219 D27 73.89611 D28 -167.39391 D29 -81.61894 D30 0.13262 D31 179.67603 D32 -179.82897 D33 0.41818 D34 -179.83355 D35 -172.85627 D36 -52.36731 D37 67.02032 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 1.508037 3 6 0 1.201014 0.000000 2.222105 4 6 0 1.212620 -0.008454 3.610739 5 6 0 0.014822 -0.029246 4.323455 6 7 0 0.016297 -0.021379 5.756576 7 6 0 -0.159450 1.277796 6.435470 8 6 0 1.094595 2.125818 6.459937 9 6 0 1.185656 3.284568 5.696234 10 6 0 2.353503 4.067410 5.723404 11 6 0 3.429700 3.692164 6.510558 12 6 0 3.338558 2.530437 7.281754 13 6 0 2.187349 1.762391 7.257835 14 1 0 2.111334 0.866217 7.861420 15 1 0 4.174491 2.239325 7.905596 16 1 0 4.330970 4.289084 6.536998 17 8 0 2.295285 5.179563 4.917115 18 6 0 3.418338 6.049692 4.890474 19 1 0 3.158149 6.857283 4.209628 20 1 0 3.620912 6.460530 5.883542 21 1 0 4.308099 5.532791 4.519804 22 8 0 0.135358 3.677098 4.914481 23 1 0 0.395301 4.491730 4.462215 24 1 0 -0.962662 1.813188 5.932669 25 1 0 -0.468753 1.049651 7.454106 26 6 0 0.228339 -1.147039 6.517342 27 8 0 0.301773 -1.096163 7.737568 28 6 0 0.362403 -2.466615 5.780144 29 1 0 -0.407067 -2.597040 5.018635 30 1 0 1.330947 -2.527753 5.278896 31 1 0 0.297481 -3.263471 6.517239 32 6 0 -1.188165 -0.019983 3.623750 33 6 0 -1.191767 -0.005920 2.233218 34 1 0 -2.138791 -0.000727 1.704838 35 1 0 -2.122767 -0.027217 4.172420 36 1 0 2.151014 0.006949 4.151420 37 1 0 2.142859 0.013462 1.683740 38 1 0 -1.007836 0.126314 -0.397666 39 1 0 0.621812 0.806487 -0.396744 40 1 0 0.398269 -0.939188 -0.394777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508037 0.000000 3 C 2.525903 1.397257 0.000000 4 C 3.808931 2.427318 1.388708 0.000000 5 C 4.323580 2.815609 2.413210 1.393957 0.000000 6 N 5.756639 4.248624 3.727801 2.456822 1.433143 7 C 6.563038 5.092915 4.608261 3.393541 2.489846 8 C 6.888252 5.498958 4.742325 3.561878 3.220987 9 C 6.681411 5.452996 4.781025 3.897950 3.773160 10 C 7.405413 6.312853 5.489184 4.730500 4.920556 11 C 8.232999 7.100713 6.081936 5.197977 5.503971 12 C 8.400776 7.133365 6.047500 4.943879 5.133296 13 C 7.782460 6.399273 5.425630 4.169808 4.066991 14 H 8.185963 6.750818 5.777620 4.431820 4.208849 15 H 9.216257 7.960509 6.793983 5.680756 5.939780 16 H 8.937890 7.902151 6.841868 6.062667 6.494372 17 O 7.501615 6.611960 5.940402 5.458416 5.717047 18 C 8.497090 7.728174 6.973914 6.572978 6.989914 19 H 8.643911 8.018405 7.402901 7.161152 7.570848 20 H 9.458622 8.602005 7.810280 7.267274 7.586498 21 H 8.342668 7.631659 6.748716 6.412003 7.029013 22 O 6.139340 5.014303 4.680338 4.055063 3.755107 23 H 6.343758 5.390646 5.083592 4.652384 4.539079 24 H 6.277813 4.877677 4.662342 3.666278 2.634313 25 H 7.542228 6.056173 5.591398 4.326440 3.346467 26 C 6.621449 5.144023 4.550918 3.273152 2.471475 27 O 7.820652 6.332431 5.694782 4.363883 3.588428 28 C 6.294886 4.946354 4.409886 3.386996 2.860686 29 H 5.665423 4.385729 4.141391 3.362489 2.693479 30 H 6.002308 4.730785 3.968676 3.023841 2.981206 31 H 7.294733 5.985886 5.469441 4.458739 3.918264 32 C 3.813620 2.426597 2.770051 2.400848 1.391708 33 C 2.531326 1.395074 2.392815 2.771037 2.413606 34 H 2.735123 2.147826 3.379625 3.855447 3.390578 35 H 4.681450 3.406731 3.853829 3.382403 2.142920 36 H 4.675596 3.407988 2.150536 1.083123 2.143413 37 H 2.725253 2.150092 1.084937 2.139894 3.390938 38 H 1.090792 2.159489 3.429019 4.584309 4.833116 39 H 1.092922 2.159922 2.800761 4.131960 4.831890 40 H 1.093865 2.159026 2.893881 4.192087 4.820451 6 7 8 9 10 6 N 0.000000 7 C 1.476360 0.000000 8 C 2.503577 1.514057 0.000000 9 C 3.507182 2.526443 1.390768 0.000000 10 C 4.709758 3.821507 2.428396 1.406216 0.000000 11 C 5.100021 4.326293 2.812245 2.421774 1.385143 12 C 4.458178 3.810691 2.423731 2.778052 2.400224 13 C 3.185762 2.533492 1.401011 2.399793 2.774022 14 H 3.099577 2.712783 2.141147 3.375401 3.857123 15 H 5.198042 4.676414 3.404199 3.860951 3.379328 16 H 6.148622 5.407590 3.893557 3.407189 2.149756 17 O 5.740059 4.853340 3.625923 2.330087 1.374909 18 C 7.012982 6.161052 4.822839 3.644177 2.399393 19 H 7.718826 6.862325 5.631066 4.343388 3.274502 20 H 7.417851 6.438672 5.050173 4.006531 2.712747 21 H 7.127269 6.460166 5.069338 4.023449 2.723314 22 O 3.795001 2.856041 2.390615 1.366874 2.393087 23 H 4.710325 3.811936 3.174499 1.898606 2.367530 24 H 2.086865 1.088395 2.146638 2.614600 4.015253 25 H 2.064943 1.088733 2.142561 3.289687 4.479657 26 C 1.375077 2.457012 3.386042 4.607582 5.686574 27 O 2.271780 2.746610 3.555569 4.913156 5.910071 28 C 2.469721 3.836977 4.699857 5.810412 6.830899 29 H 2.712531 4.133169 5.161174 6.131005 7.247919 30 H 2.870260 4.247487 4.806915 5.829095 6.688750 31 H 3.341980 4.564929 5.448220 6.658807 7.655012 32 C 2.449424 3.263166 4.226039 4.566210 5.801614 33 C 3.724743 4.513593 5.257081 5.335910 6.429801 34 H 4.589272 5.285006 6.130900 6.146247 7.271816 35 H 2.661800 3.267885 4.496633 4.922966 6.261670 36 H 2.671019 3.488578 3.306792 3.749820 4.358839 37 H 4.594723 5.429374 5.326627 5.264644 5.726931 38 H 6.240621 6.981219 7.446136 7.205664 8.018623 39 H 6.238218 6.892869 6.998444 6.601756 7.147627 40 H 6.231166 7.202662 7.540970 7.453893 8.143777 11 12 13 14 15 11 C 0.000000 12 C 1.397377 0.000000 13 C 2.413687 1.384106 0.000000 14 H 3.398367 2.147492 1.083154 0.000000 15 H 2.147461 1.082916 2.143780 2.478707 0.000000 16 H 1.081341 2.152297 3.391002 4.289160 2.469627 17 O 2.457298 3.701055 4.143391 5.225680 4.594283 18 C 2.860548 4.255554 5.049820 6.115815 4.917482 19 H 3.922498 5.309624 6.015974 7.093961 6.001556 20 H 2.844918 4.180951 5.100617 6.122677 4.713144 21 H 2.850016 4.193150 5.119601 6.145656 4.725289 22 O 3.660653 4.144793 3.656238 4.526587 5.227672 23 H 3.747345 4.523189 4.298397 5.257729 5.586813 24 H 4.812209 4.564534 3.417779 3.750505 5.519454 25 H 4.803239 4.088772 2.757064 2.618474 4.814445 26 C 5.802296 4.876640 3.584805 3.066825 5.382083 27 O 5.849578 4.752059 3.457871 2.672225 5.113869 28 C 6.918987 6.006901 4.837199 4.300958 6.418366 29 H 7.516695 6.741101 5.545236 5.139837 7.260553 30 H 6.679006 5.798899 4.801558 4.335604 6.140873 31 H 7.628348 6.588020 5.420274 4.706507 6.873100 32 C 6.590779 6.354279 5.270439 5.443335 7.224732 33 C 7.302699 7.241869 6.308100 6.583902 8.124882 34 H 8.230460 8.216456 7.256710 7.531179 9.128239 35 H 7.080295 6.784956 5.594603 5.686349 7.663503 36 H 4.558660 4.192523 3.568292 3.808414 4.813709 37 H 6.203787 6.253209 5.842197 6.236339 6.913283 38 H 8.951568 9.145734 8.455332 8.859412 10.013265 39 H 7.995134 8.325385 7.871292 8.391634 9.143489 40 H 8.850008 8.922597 8.310344 8.623160 9.657070 16 17 18 19 20 16 H 0.000000 17 O 2.749725 0.000000 18 C 2.577534 1.420944 0.000000 19 H 3.658935 2.014899 1.087866 0.000000 20 H 2.376209 2.081381 1.093622 1.781446 0.000000 21 H 2.369895 2.081837 1.093736 1.781256 1.786815 22 O 4.539851 2.631100 4.050646 4.443834 4.564610 23 H 4.453682 2.071228 3.427740 3.645953 4.037439 24 H 5.875186 4.793542 6.182822 6.737422 6.527584 25 H 5.862794 5.579642 6.832430 7.576916 6.962015 26 C 6.810535 6.845354 8.038390 8.830543 8.353823 27 O 6.832034 7.163364 8.299528 9.157650 8.459179 28 C 7.871583 7.933781 9.091629 9.859908 9.503815 29 H 8.495476 8.233381 9.456009 10.136541 9.950490 30 H 7.553292 7.775831 8.836324 9.620857 9.295094 31 H 8.562155 8.822496 9.955958 10.767457 10.295774 32 C 7.583925 6.390813 7.724338 8.156622 8.380389 33 C 8.214025 6.800887 8.061297 8.362507 8.848826 34 H 9.143853 7.537583 8.811215 9.020191 9.611638 35 H 8.116182 6.869084 8.255196 8.676739 8.832251 36 H 5.364687 5.230969 6.218284 6.924217 6.841751 37 H 6.828095 6.096437 6.953132 7.365379 7.835028 38 H 9.691288 8.043185 9.090755 9.159068 10.049934 39 H 8.600180 7.082471 7.954018 8.016470 8.966872 40 H 9.531551 8.321898 9.268178 9.465856 10.225388 21 22 23 24 25 21 H 0.000000 22 O 4.583790 0.000000 23 H 4.049335 0.967336 0.000000 24 H 6.603980 2.390924 3.343783 0.000000 25 H 7.178230 3.703799 4.641757 1.772486 0.000000 26 C 8.078039 5.084300 6.003926 3.243959 2.487752 27 O 8.387352 5.548111 6.477749 3.649764 2.297516 28 C 9.008189 6.208553 7.082131 4.482831 3.982097 29 H 9.411470 6.298403 7.155700 4.538089 4.385622 30 H 8.626240 6.329487 7.128501 4.952961 4.557223 31 H 9.871627 7.125069 8.023455 5.263283 4.479716 32 C 7.864166 4.133534 4.854476 2.956768 4.041448 33 C 8.133530 4.745003 5.264605 4.128871 5.375374 34 H 8.950209 5.385161 5.848668 4.748487 6.078356 35 H 8.508255 4.401333 5.181267 2.798466 3.829474 36 H 5.943370 4.256187 4.826218 4.016258 4.342596 37 H 6.572253 5.281096 5.552366 5.562075 6.418048 38 H 9.037182 6.491060 6.681623 6.551391 7.924234 39 H 7.752360 6.056909 6.102606 6.601929 7.929963 40 H 9.018114 7.040415 7.285962 7.033085 8.143229 26 27 28 29 30 26 C 0.000000 27 O 1.223491 0.000000 28 C 1.517470 2.390256 0.000000 29 H 2.179992 3.185542 1.090408 0.000000 30 H 2.157745 3.025510 1.092275 1.758758 0.000000 31 H 2.117561 2.487256 1.087429 1.785030 1.772801 32 C 3.413153 4.505727 3.611136 3.032662 3.921013 33 C 4.655381 5.806647 4.588153 3.884353 4.690403 34 H 5.484299 6.599254 5.380027 4.552028 5.585591 35 H 3.504335 4.441995 3.835559 3.203700 4.405123 36 H 3.259747 4.182941 3.459824 3.751879 2.892822 37 H 5.326899 6.424149 5.108946 4.943518 4.476843 38 H 7.139109 8.330159 6.838579 6.092117 6.688597 39 H 7.195531 8.359995 6.995315 6.478342 6.620643 40 H 6.917331 8.134432 6.361130 5.718573 5.965232 31 32 33 34 35 31 H 0.000000 32 C 4.593434 0.000000 33 C 5.584114 1.390607 0.000000 34 H 6.303976 2.141561 1.084466 0.000000 35 H 4.672164 1.083778 2.151213 2.467776 0.000000 36 H 4.441658 3.380721 3.854069 4.938446 4.273969 37 H 6.124248 3.854929 3.379650 4.281725 4.938699 38 H 7.810915 4.028114 2.640619 2.390757 4.706626 39 H 8.029502 4.485915 3.296328 3.562186 5.394908 40 H 7.293039 4.417043 3.210228 3.424290 5.295905 36 37 38 39 40 36 H 0.000000 37 H 2.467703 0.000000 38 H 5.539563 3.777812 0.000000 39 H 4.864516 2.696458 1.765896 0.000000 40 H 4.963386 2.875999 1.764209 1.759931 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619957 -3.654498 -0.630702 2 6 0 2.980302 -2.319853 -0.341322 3 6 0 2.140990 -1.712054 -1.278586 4 6 0 1.553458 -0.479385 -1.025914 5 6 0 1.802522 0.185156 0.173865 6 7 0 1.187788 1.449810 0.450727 7 6 0 -0.045136 1.449915 1.262846 8 6 0 -1.283681 1.051907 0.488273 9 6 0 -1.913254 -0.164771 0.728207 10 6 0 -3.063098 -0.528336 0.004934 11 6 0 -3.582052 0.321190 -0.958193 12 6 0 -2.953277 1.545887 -1.197819 13 6 0 -1.823898 1.905112 -0.482829 14 1 0 -1.339981 2.857652 -0.660912 15 1 0 -3.361924 2.216581 -1.943396 16 1 0 -4.466056 0.048819 -1.518238 17 8 0 -3.571224 -1.758027 0.351407 18 6 0 -4.746999 -2.208913 -0.306876 19 1 0 -4.978197 -3.181864 0.121337 20 1 0 -5.582351 -1.525190 -0.131606 21 1 0 -4.579982 -2.314448 -1.382620 22 8 0 -1.421775 -1.018078 1.676184 23 1 0 -1.987790 -1.802471 1.685854 24 1 0 0.105118 0.772068 2.101029 25 1 0 -0.159328 2.463767 1.642850 26 6 0 1.657158 2.642399 -0.047529 27 8 0 1.066705 3.697184 0.141482 28 6 0 2.949502 2.601021 -0.841790 29 1 0 3.718934 2.003215 -0.352308 30 1 0 2.777678 2.166354 -1.829011 31 1 0 3.293594 3.625302 -0.964068 32 6 0 2.629326 -0.414201 1.119390 33 6 0 3.209670 -1.651319 0.861460 34 1 0 3.852685 -2.102307 1.609262 35 1 0 2.819737 0.093554 2.057741 36 1 0 0.892855 -0.026916 -1.755319 37 1 0 1.938067 -2.213731 -2.218922 38 1 0 4.139273 -4.044912 0.245491 39 1 0 2.875179 -4.393246 -0.937353 40 1 0 4.349391 -3.575067 -1.441971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902544 0.2304835 0.1661188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.2175344499 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. One-electron integrals computed using PRISM. NBasis= 681 RedAO= T EigKep= 1.59D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 9.98D-07 NBFU= 678 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965288626 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 678 NBasis= 681 NAE= 76 NBE= 76 NFC= 0 NFV= 0 NROrb= 678 NOA= 76 NOB= 76 NVA= 602 NVB= 602 **** Warning!!: The largest alpha MO coefficient is 0.16848552D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 40 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.53D-12 3.33D-08 XBig12= 3.22D+02 3.48D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.53D-12 3.33D-08 XBig12= 7.57D-01 3.05D-01. 3 vectors produced by pass 2 Test12= 1.53D-12 3.33D-08 XBig12= 3.31D-03 2.08D-02. 3 vectors produced by pass 3 Test12= 1.53D-12 3.33D-08 XBig12= 1.22D-05 8.38D-04. 3 vectors produced by pass 4 Test12= 1.53D-12 3.33D-08 XBig12= 3.16D-08 3.37D-05. 3 vectors produced by pass 5 Test12= 1.53D-12 3.33D-08 XBig12= 9.34D-11 1.91D-06. 3 vectors produced by pass 6 Test12= 1.53D-12 3.33D-08 XBig12= 2.52D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 160.7020 Anisotropy = 41.3010 XX= 152.4428 YX= -19.8633 ZX= 4.6060 XY= -18.6471 YY= 177.3210 ZY= 3.2586 XZ= 1.9205 YZ= 9.1546 ZZ= 152.3423 Eigenvalues: 139.2874 154.5827 188.2361 2 C Isotropic = 38.9203 Anisotropy = 200.8161 XX= 99.2407 YX= 84.3823 ZX= -47.2291 XY= 87.0279 YY= -15.9182 ZY= -44.1949 XZ= -48.1425 YZ= -41.0095 ZZ= 33.4383 Eigenvalues: -64.4850 8.4482 172.7976 3 C Isotropic = 49.1598 Anisotropy = 169.0393 XX= 111.5961 YX= 34.2614 ZX= -57.8551 XY= 35.0086 YY= 45.7656 ZY= -61.3214 XZ= -51.1673 YZ= -67.3536 ZZ= -9.8824 Eigenvalues: -57.0214 42.6481 161.8526 4 C Isotropic = 47.5647 Anisotropy = 168.2934 XX= 77.6313 YX= 69.6881 ZX= -80.2673 XY= 66.0228 YY= 49.3656 ZY= 6.5942 XZ= -76.0515 YZ= -0.5029 ZZ= 15.6973 Eigenvalues: -55.8936 38.8275 159.7603 5 C Isotropic = 34.4068 Anisotropy = 157.2013 XX= 80.9564 YX= 73.9507 ZX= -29.8652 XY= 71.0131 YY= -25.9501 ZY= -41.9762 XZ= -28.2533 YZ= -37.1653 ZZ= 48.2141 Eigenvalues: -67.2554 31.2681 139.2076 6 N Isotropic = 90.1516 Anisotropy = 106.8155 XX= 83.4146 YX= 52.4512 ZX= 29.7667 XY= 98.4806 YY= 79.0583 ZY= -61.4173 XZ= 22.7578 YZ= -30.0048 ZZ= 107.9819 Eigenvalues: -15.5557 124.6486 161.3619 7 C Isotropic = 135.6256 Anisotropy = 40.5450 XX= 153.4064 YX= -11.0971 ZX= -12.8757 XY= -1.2107 YY= 106.3531 ZY= 3.5833 XZ= -9.1905 YZ= 4.0161 ZZ= 147.1174 Eigenvalues: 105.4187 138.8026 162.6556 8 C Isotropic = 51.2019 Anisotropy = 161.1765 XX= 41.6039 YX= -46.1521 ZX= -71.7396 XY= -35.2469 YY= 34.5012 ZY= 40.1193 XZ= -78.4392 YZ= 28.1256 ZZ= 77.5006 Eigenvalues: -20.7237 15.6766 158.6529 9 C Isotropic = 31.6541 Anisotropy = 127.4493 XX= 39.6811 YX= -15.3305 ZX= -55.6556 XY= -10.1432 YY= 17.6765 ZY= 52.9687 XZ= -59.1847 YZ= 46.3725 ZZ= 37.6046 Eigenvalues: -36.5124 14.8543 116.6202 10 C Isotropic = 31.6311 Anisotropy = 119.4816 XX= 32.8720 YX= -40.7407 ZX= -40.8209 XY= -51.0373 YY= 2.5630 ZY= 25.0009 XZ= -33.7959 YZ= 36.9679 ZZ= 59.4582 Eigenvalues: -30.7694 14.3771 111.2855 11 C Isotropic = 73.2916 Anisotropy = 154.3069 XX= 50.3886 YX= -35.7075 ZX= -82.3454 XY= -48.3841 YY= 76.4218 ZY= 22.0072 XZ= -75.3335 YZ= 32.7210 ZZ= 93.0644 Eigenvalues: -13.6136 57.3255 176.1629 12 C Isotropic = 59.7059 Anisotropy = 169.2724 XX= 83.1507 YX= -5.5706 ZX= -70.8570 XY= -7.8669 YY= 30.5531 ZY= 80.8222 XZ= -69.0994 YZ= 80.8189 ZZ= 65.4138 Eigenvalues: -48.0902 54.6537 172.5542 13 C Isotropic = 53.2086 Anisotropy = 169.8908 XX= 66.2323 YX= -63.9150 ZX= -44.2213 XY= -64.1243 YY= -7.0433 ZY= 55.6186 XZ= -37.2366 YZ= 54.3760 ZZ= 100.4368 Eigenvalues: -50.0726 43.2292 166.4691 14 H Isotropic = 24.1386 Anisotropy = 9.2247 XX= 26.9855 YX= -0.9095 ZX= 4.6157 XY= -0.0200 YY= 22.5593 ZY= -0.9847 XZ= 4.9705 YZ= -1.4290 ZZ= 22.8710 Eigenvalues: 19.5197 22.6077 30.2884 15 H Isotropic = 24.8971 Anisotropy = 5.0280 XX= 26.0356 YX= 1.9478 ZX= 2.2994 XY= 2.2285 YY= 25.5284 ZY= -0.6854 XZ= 2.2554 YZ= -0.7226 ZZ= 23.1274 Eigenvalues: 21.2139 25.2283 28.2491 16 H Isotropic = 25.2258 Anisotropy = 6.6301 XX= 24.0407 YX= 1.2267 ZX= 1.1487 XY= 0.9043 YY= 27.8166 ZY= -3.4720 XZ= 1.0925 YZ= -2.9914 ZZ= 23.8200 Eigenvalues: 21.2189 24.8125 29.6458 17 O Isotropic = 245.7419 Anisotropy = 83.7941 XX= 212.7445 YX= -35.4219 ZX= -51.2075 XY= -10.2228 YY= 273.0258 ZY= 9.0598 XZ= -70.0644 YZ= -11.9722 ZZ= 251.4555 Eigenvalues: 164.9697 270.6514 301.6047 18 C Isotropic = 127.3714 Anisotropy = 76.4733 XX= 156.0295 YX= 20.3051 ZX= 25.7475 XY= 23.8052 YY= 109.8295 ZY= 16.8275 XZ= 23.7032 YZ= 14.8737 ZZ= 116.2554 Eigenvalues: 96.7899 106.9709 178.3536 19 H Isotropic = 27.9810 Anisotropy = 8.7725 XX= 29.0859 YX= 5.0556 ZX= 0.9743 XY= 3.5607 YY= 29.8940 ZY= -1.4033 XZ= 1.7201 YZ= -0.1710 ZZ= 24.9630 Eigenvalues: 23.5281 26.5855 33.8293 20 H Isotropic = 28.2454 Anisotropy = 9.2011 XX= 34.3330 YX= -0.6626 ZX= 0.9160 XY= 1.0365 YY= 25.3936 ZY= 0.1568 XZ= 0.3681 YZ= -1.2548 ZZ= 25.0096 Eigenvalues: 24.5789 25.7778 34.3794 21 H Isotropic = 28.2280 Anisotropy = 8.5325 XX= 27.0720 YX= 1.1841 ZX= 4.0553 XY= 2.6357 YY= 27.3294 ZY= 3.1883 XZ= 2.3150 YZ= 2.2520 ZZ= 30.2827 Eigenvalues: 25.0566 25.7112 33.9164 22 O Isotropic = 233.1516 Anisotropy = 112.0854 XX= 230.1481 YX= -34.7447 ZX= -46.4737 XY= -50.1578 YY= 209.9121 ZY= 16.3127 XZ= -35.9348 YZ= 27.9408 ZZ= 259.3948 Eigenvalues: 175.2794 216.3003 307.8752 23 H Isotropic = 27.1367 Anisotropy = 15.0967 XX= 29.2650 YX= 6.7729 ZX= 4.7435 XY= 8.3418 YY= 29.9827 ZY= -3.1899 XZ= 3.8122 YZ= -3.9001 ZZ= 22.1624 Eigenvalues: 16.5640 27.6449 37.2012 24 H Isotropic = 27.6555 Anisotropy = 5.1464 XX= 28.3552 YX= -0.1114 ZX= -0.7826 XY= 2.5907 YY= 24.8655 ZY= -2.3931 XZ= 0.5803 YZ= -3.0158 ZZ= 29.7458 Eigenvalues: 23.4193 28.4608 31.0865 25 H Isotropic = 25.9016 Anisotropy = 4.7919 XX= 24.7659 YX= -1.4720 ZX= -0.7795 XY= 1.9867 YY= 27.6809 ZY= 1.1546 XZ= -0.1094 YZ= 3.5068 ZZ= 25.2581 Eigenvalues: 23.6139 24.9948 29.0963 26 C Isotropic = 8.0877 Anisotropy = 116.9600 XX= -12.7936 YX= -19.8537 ZX= 64.5151 XY= -34.9786 YY= -3.3278 ZY= 36.3565 XZ= 65.7193 YZ= 29.9344 ZZ= 40.3845 Eigenvalues: -79.2244 17.4265 86.0610 27 O Isotropic = -83.0738 Anisotropy = 584.3305 XX= -60.9369 YX= 76.6212 ZX= 208.8920 XY= 84.7704 YY= -358.4928 ZY= 48.1334 XZ= 197.8126 YZ= 110.3710 ZZ= 170.2082 Eigenvalues: -380.7078 -174.9935 306.4798 28 C Isotropic = 158.7468 Anisotropy = 33.4352 XX= 171.4003 YX= 5.6121 ZX= -14.6973 XY= 4.3042 YY= 156.6837 ZY= -4.0933 XZ= -17.4189 YZ= -2.4888 ZZ= 148.1563 Eigenvalues: 139.9270 155.2764 181.0369 29 H Isotropic = 30.3439 Anisotropy = 5.3896 XX= 33.1760 YX= 1.6959 ZX= 1.3235 XY= 0.1658 YY= 31.8190 ZY= -2.4897 XZ= -0.6096 YZ= -3.8872 ZZ= 26.0366 Eigenvalues: 24.5658 32.5288 33.9369 30 H Isotropic = 30.2335 Anisotropy = 5.3561 XX= 27.2540 YX= 3.5683 ZX= -2.8071 XY= 0.8540 YY= 30.4497 ZY= 0.3124 XZ= -1.4355 YZ= -0.0018 ZZ= 32.9966 Eigenvalues: 25.5968 31.2994 33.8042 31 H Isotropic = 30.2197 Anisotropy = 8.3284 XX= 29.9699 YX= 4.8510 ZX= -1.5905 XY= 0.8621 YY= 33.8883 ZY= -0.3329 XZ= -1.2699 YZ= -2.3150 ZZ= 26.8008 Eigenvalues: 26.2425 28.6446 35.7720 32 C Isotropic = 49.0345 Anisotropy = 165.8311 XX= 111.7721 YX= 38.2672 ZX= -50.5404 XY= 37.3304 YY= 42.6645 ZY= -62.5991 XZ= -49.3226 YZ= -58.3701 ZZ= -7.3332 Eigenvalues: -50.8586 38.3735 159.5886 33 C Isotropic = 48.1311 Anisotropy = 160.0818 XX= 77.9209 YX= 66.1421 ZX= -74.6425 XY= 63.3299 YY= 53.1832 ZY= 7.0516 XZ= -78.2511 YZ= 10.3231 ZZ= 13.2892 Eigenvalues: -56.5299 46.0709 154.8523 34 H Isotropic = 24.4495 Anisotropy = 6.4024 XX= 22.5567 YX= -1.9397 ZX= -0.0417 XY= -1.8043 YY= 26.5102 ZY= 2.9454 XZ= 0.2805 YZ= 2.5182 ZZ= 24.2816 Eigenvalues: 21.1989 23.4320 28.7178 35 H Isotropic = 24.4683 Anisotropy = 7.7434 XX= 25.2497 YX= -3.2631 ZX= 2.2711 XY= -3.3882 YY= 25.3069 ZY= -1.9322 XZ= 1.7008 YZ= -1.5587 ZZ= 22.8484 Eigenvalues: 21.7062 22.0682 29.6306 36 H Isotropic = 25.2401 Anisotropy = 7.4732 XX= 24.6621 YX= -0.8001 ZX= -1.1161 XY= -1.8567 YY= 25.7438 ZY= 3.7408 XZ= -2.8267 YZ= 3.6871 ZZ= 25.3143 Eigenvalues: 21.6885 23.8095 30.2222 37 H Isotropic = 24.7307 Anisotropy = 7.7111 XX= 24.7227 YX= -3.6904 ZX= 1.3868 XY= -4.3177 YY= 26.6045 ZY= -0.9568 XZ= 0.3025 YZ= 0.2200 ZZ= 22.8648 Eigenvalues: 21.4137 22.9069 29.8714 38 H Isotropic = 29.9009 Anisotropy = 7.3942 XX= 28.2493 YX= -2.8569 ZX= 3.5824 XY= -3.9893 YY= 30.7299 ZY= -2.1739 XZ= 2.2394 YZ= 0.0870 ZZ= 30.7235 Eigenvalues: 25.1777 29.6946 34.8304 39 H Isotropic = 29.4625 Anisotropy = 7.6587 XX= 28.3608 YX= 1.2867 ZX= 2.0893 XY= 1.2186 YY= 33.5280 ZY= 2.7281 XZ= 2.1002 YZ= 1.2424 ZZ= 26.4986 Eigenvalues: 25.0097 28.8094 34.5683 40 H Isotropic = 29.3731 Anisotropy = 8.6231 XX= 30.3693 YX= -3.7440 ZX= -3.8927 XY= -2.3769 YY= 27.5507 ZY= 1.0767 XZ= -3.2725 YZ= 1.3643 ZZ= 30.1992 Eigenvalues: 25.3143 27.6831 35.1218 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17171 -19.15297 -19.07941 -14.34033 -10.26632 Alpha occ. eigenvalues -- -10.23733 -10.23563 -10.23271 -10.21430 -10.20103 Alpha occ. eigenvalues -- -10.19098 -10.18131 -10.18058 -10.17957 -10.17913 Alpha occ. eigenvalues -- -10.17664 -10.17610 -10.17453 -10.16825 -10.16557 Alpha occ. eigenvalues -- -10.16346 -1.08964 -1.05683 -1.03370 -0.94173 Alpha occ. eigenvalues -- -0.86521 -0.85586 -0.78623 -0.77226 -0.75878 Alpha occ. eigenvalues -- -0.75809 -0.73679 -0.70749 -0.70012 -0.67733 Alpha occ. eigenvalues -- -0.62370 -0.61763 -0.60895 -0.59927 -0.56265 Alpha occ. eigenvalues -- -0.55870 -0.52766 -0.50706 -0.49780 -0.48775 Alpha occ. eigenvalues -- -0.48629 -0.47921 -0.47037 -0.46093 -0.45040 Alpha occ. eigenvalues -- -0.44731 -0.44154 -0.43173 -0.43052 -0.42998 Alpha occ. eigenvalues -- -0.41905 -0.40453 -0.40015 -0.39751 -0.39699 Alpha occ. eigenvalues -- -0.39001 -0.37305 -0.36803 -0.36326 -0.36167 Alpha occ. eigenvalues -- -0.35476 -0.35384 -0.35102 -0.34428 -0.32763 Alpha occ. eigenvalues -- -0.26702 -0.26559 -0.25120 -0.24657 -0.23507 Alpha occ. eigenvalues -- -0.21814 Alpha virt. eigenvalues -- -0.02757 -0.02237 -0.01031 -0.00646 -0.00017 Alpha virt. eigenvalues -- 0.00286 0.00611 0.01375 0.01619 0.02107 Alpha virt. eigenvalues -- 0.02533 0.02883 0.03479 0.03986 0.04194 Alpha virt. eigenvalues -- 0.04653 0.04893 0.05074 0.05660 0.06272 Alpha virt. eigenvalues -- 0.06734 0.06835 0.07403 0.07845 0.08337 Alpha virt. eigenvalues -- 0.08457 0.08864 0.09344 0.09660 0.09793 Alpha virt. eigenvalues -- 0.10503 0.10772 0.11166 0.12004 0.12164 Alpha virt. eigenvalues -- 0.12508 0.12643 0.13067 0.13142 0.13718 Alpha virt. eigenvalues -- 0.14017 0.14321 0.14706 0.14938 0.15083 Alpha virt. eigenvalues -- 0.15246 0.16044 0.16241 0.16524 0.17357 Alpha virt. eigenvalues -- 0.17411 0.17767 0.17853 0.18297 0.18323 Alpha virt. eigenvalues -- 0.18596 0.18894 0.19218 0.19511 0.19640 Alpha virt. eigenvalues -- 0.19703 0.20068 0.20300 0.20522 0.20822 Alpha virt. eigenvalues -- 0.21150 0.21439 0.21733 0.21838 0.22040 Alpha virt. eigenvalues -- 0.22414 0.22670 0.22977 0.23211 0.23452 Alpha virt. eigenvalues -- 0.23830 0.23915 0.24211 0.24945 0.25133 Alpha virt. eigenvalues -- 0.25432 0.25644 0.26077 0.26493 0.26886 Alpha virt. eigenvalues -- 0.27511 0.27591 0.27664 0.27738 0.28386 Alpha virt. eigenvalues -- 0.28591 0.29014 0.29355 0.29722 0.30595 Alpha virt. eigenvalues -- 0.30794 0.30967 0.31365 0.31535 0.32431 Alpha virt. eigenvalues -- 0.32874 0.33669 0.33750 0.34337 0.34895 Alpha virt. eigenvalues -- 0.35331 0.35753 0.35953 0.36150 0.36386 Alpha virt. eigenvalues -- 0.37096 0.37507 0.38344 0.38981 0.39458 Alpha virt. eigenvalues -- 0.40071 0.40561 0.41263 0.42096 0.42367 Alpha virt. eigenvalues -- 0.42679 0.43309 0.44052 0.44946 0.45623 Alpha virt. eigenvalues -- 0.46065 0.46678 0.47023 0.48231 0.48521 Alpha virt. eigenvalues -- 0.49575 0.50174 0.50438 0.51002 0.51395 Alpha virt. eigenvalues -- 0.52718 0.52887 0.53255 0.53724 0.53996 Alpha virt. eigenvalues -- 0.54347 0.54713 0.55103 0.55489 0.56299 Alpha virt. eigenvalues -- 0.56764 0.57278 0.57912 0.58039 0.58426 Alpha virt. eigenvalues -- 0.58638 0.59139 0.59556 0.60129 0.60607 Alpha virt. eigenvalues -- 0.61509 0.62332 0.62477 0.62862 0.63199 Alpha virt. eigenvalues -- 0.64047 0.64528 0.64804 0.65912 0.65990 Alpha virt. eigenvalues -- 0.66360 0.66674 0.66858 0.67414 0.67752 Alpha virt. eigenvalues -- 0.67909 0.68603 0.68938 0.69157 0.69886 Alpha virt. eigenvalues -- 0.70336 0.70656 0.71488 0.71777 0.72034 Alpha virt. eigenvalues -- 0.72576 0.73082 0.73515 0.73956 0.74363 Alpha virt. eigenvalues -- 0.74473 0.75295 0.75761 0.76264 0.76538 Alpha virt. eigenvalues -- 0.77160 0.78129 0.78735 0.79154 0.79451 Alpha virt. eigenvalues -- 0.79557 0.80254 0.80612 0.81152 0.81267 Alpha virt. eigenvalues -- 0.81415 0.82044 0.83419 0.83866 0.84004 Alpha virt. eigenvalues -- 0.84892 0.85195 0.85920 0.86171 0.86513 Alpha virt. eigenvalues -- 0.86839 0.87396 0.88466 0.89178 0.89472 Alpha virt. eigenvalues -- 0.91707 0.92341 0.92868 0.93966 0.95249 Alpha virt. eigenvalues -- 0.95955 0.96540 0.97415 0.98340 0.98626 Alpha virt. eigenvalues -- 0.99960 1.00866 1.01161 1.02622 1.03247 Alpha virt. eigenvalues -- 1.04031 1.05327 1.05995 1.06423 1.07450 Alpha virt. eigenvalues -- 1.07698 1.09464 1.10118 1.11128 1.11736 Alpha virt. eigenvalues -- 1.12856 1.13480 1.13962 1.14534 1.15872 Alpha virt. eigenvalues -- 1.16370 1.16549 1.17976 1.18506 1.18712 Alpha virt. eigenvalues -- 1.19250 1.20042 1.20145 1.21134 1.21677 Alpha virt. eigenvalues -- 1.22274 1.23405 1.23500 1.24006 1.25059 Alpha virt. eigenvalues -- 1.25337 1.26591 1.27223 1.27881 1.28288 Alpha virt. eigenvalues -- 1.29435 1.30105 1.30253 1.31545 1.31818 Alpha virt. eigenvalues -- 1.33059 1.34315 1.35000 1.35621 1.36023 Alpha virt. eigenvalues -- 1.37047 1.37366 1.37640 1.38065 1.38882 Alpha virt. eigenvalues -- 1.39330 1.39995 1.41017 1.41339 1.41589 Alpha virt. eigenvalues -- 1.42539 1.42616 1.43603 1.44450 1.46140 Alpha virt. eigenvalues -- 1.47227 1.47684 1.48105 1.50688 1.52442 Alpha virt. eigenvalues -- 1.53580 1.54620 1.55198 1.55839 1.56824 Alpha virt. eigenvalues -- 1.57375 1.58869 1.59458 1.61069 1.62848 Alpha virt. eigenvalues -- 1.63490 1.65173 1.65650 1.67016 1.67834 Alpha virt. eigenvalues -- 1.68544 1.70349 1.70844 1.71070 1.73371 Alpha virt. eigenvalues -- 1.73774 1.75151 1.75779 1.77582 1.79145 Alpha virt. eigenvalues -- 1.79800 1.80571 1.80991 1.82396 1.82743 Alpha virt. eigenvalues -- 1.83865 1.84692 1.86190 1.86550 1.88657 Alpha virt. eigenvalues -- 1.89731 1.89909 1.90456 1.92058 1.93083 Alpha virt. eigenvalues -- 1.96234 1.97489 1.98501 1.99594 1.99915 Alpha virt. eigenvalues -- 2.01007 2.02369 2.05034 2.05986 2.07692 Alpha virt. eigenvalues -- 2.08306 2.08709 2.11311 2.13619 2.13925 Alpha virt. eigenvalues -- 2.14711 2.15443 2.17823 2.19961 2.21733 Alpha virt. eigenvalues -- 2.23078 2.24046 2.25310 2.26063 2.28960 Alpha virt. eigenvalues -- 2.29526 2.30375 2.30914 2.31251 2.32978 Alpha virt. eigenvalues -- 2.35227 2.35546 2.36299 2.37009 2.37219 Alpha virt. eigenvalues -- 2.38262 2.38521 2.39471 2.42129 2.43477 Alpha virt. eigenvalues -- 2.45434 2.46793 2.48782 2.52120 2.52298 Alpha virt. eigenvalues -- 2.53892 2.56353 2.57791 2.61252 2.63439 Alpha virt. eigenvalues -- 2.63685 2.63935 2.64787 2.65854 2.68891 Alpha virt. eigenvalues -- 2.69441 2.70311 2.71459 2.72074 2.73516 Alpha virt. eigenvalues -- 2.73891 2.74331 2.76019 2.77133 2.77584 Alpha virt. eigenvalues -- 2.79849 2.80119 2.80383 2.82398 2.84543 Alpha virt. eigenvalues -- 2.85792 2.86416 2.86910 2.88039 2.88257 Alpha virt. eigenvalues -- 2.89778 2.90467 2.91894 2.93272 2.94864 Alpha virt. eigenvalues -- 2.97296 2.97603 2.98776 2.99609 3.00587 Alpha virt. eigenvalues -- 3.03346 3.03568 3.05398 3.09538 3.10908 Alpha virt. eigenvalues -- 3.11076 3.12183 3.12857 3.13746 3.14376 Alpha virt. eigenvalues -- 3.15636 3.15802 3.17186 3.19139 3.20405 Alpha virt. eigenvalues -- 3.20753 3.21899 3.22719 3.23278 3.25218 Alpha virt. eigenvalues -- 3.26191 3.27609 3.29314 3.29907 3.30274 Alpha virt. eigenvalues -- 3.31857 3.32372 3.32759 3.33157 3.34402 Alpha virt. eigenvalues -- 3.35429 3.36575 3.37338 3.38144 3.38735 Alpha virt. eigenvalues -- 3.39284 3.39882 3.42169 3.42737 3.43853 Alpha virt. eigenvalues -- 3.45188 3.45468 3.45853 3.46089 3.47283 Alpha virt. eigenvalues -- 3.47756 3.48525 3.50055 3.51520 3.52137 Alpha virt. eigenvalues -- 3.52630 3.53826 3.54534 3.55287 3.55572 Alpha virt. eigenvalues -- 3.56872 3.58072 3.58843 3.59993 3.61036 Alpha virt. eigenvalues -- 3.61347 3.61795 3.62317 3.63466 3.64197 Alpha virt. eigenvalues -- 3.65270 3.66617 3.66730 3.67292 3.68578 Alpha virt. eigenvalues -- 3.68997 3.69917 3.70639 3.71520 3.72740 Alpha virt. eigenvalues -- 3.74806 3.74872 3.75768 3.77575 3.78615 Alpha virt. eigenvalues -- 3.79734 3.81238 3.82213 3.83275 3.84567 Alpha virt. eigenvalues -- 3.84846 3.85384 3.86651 3.89209 3.90251 Alpha virt. eigenvalues -- 3.91247 3.93439 3.95626 3.95772 3.97962 Alpha virt. eigenvalues -- 3.98569 3.99983 4.01415 4.02053 4.04186 Alpha virt. eigenvalues -- 4.07678 4.08830 4.09797 4.10276 4.14374 Alpha virt. eigenvalues -- 4.15655 4.16054 4.20792 4.21613 4.22215 Alpha virt. eigenvalues -- 4.24022 4.26253 4.27468 4.32023 4.33446 Alpha virt. eigenvalues -- 4.34203 4.36214 4.37999 4.47086 4.49390 Alpha virt. eigenvalues -- 4.55533 4.57402 4.67452 4.68280 4.77522 Alpha virt. eigenvalues -- 4.82586 4.84757 4.89711 5.02904 5.06574 Alpha virt. eigenvalues -- 5.09638 5.12729 5.14944 5.23371 5.26122 Alpha virt. eigenvalues -- 5.28234 5.29689 5.35867 5.48639 5.50692 Alpha virt. eigenvalues -- 5.57376 5.65837 5.86664 5.90230 6.02516 Alpha virt. eigenvalues -- 6.12315 6.86871 6.88462 6.92808 6.92827 Alpha virt. eigenvalues -- 6.99763 7.03983 7.04259 7.08721 7.09966 Alpha virt. eigenvalues -- 7.30319 7.32156 7.32540 7.38403 7.46019 Alpha virt. eigenvalues -- 7.52951 23.69215 23.72073 23.93840 23.97686 Alpha virt. eigenvalues -- 23.99936 24.01381 24.02744 24.04428 24.08754 Alpha virt. eigenvalues -- 24.12444 24.13309 24.14131 24.16650 24.18264 Alpha virt. eigenvalues -- 24.20153 24.22569 24.26219 35.70912 50.02065 Alpha virt. eigenvalues -- 50.07036 50.08971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.531073 -0.197671 -0.093178 0.051642 -0.134726 0.004482 2 C -0.197671 5.968975 0.359031 -0.464623 0.230065 -0.085175 3 C -0.093178 0.359031 7.237297 -0.517579 -1.197179 0.316569 4 C 0.051642 -0.464623 -0.517579 6.799215 0.802387 -0.164440 5 C -0.134726 0.230065 -1.197179 0.802387 9.183565 -1.208902 6 N 0.004482 -0.085175 0.316569 -0.164440 -1.208902 7.202926 7 C -0.005811 -0.098207 0.151353 -0.107591 -0.355297 0.076753 8 C -0.000660 -0.034713 0.026326 0.228302 0.154413 -0.250818 9 C 0.006557 0.071836 -0.094810 0.099180 0.309841 -0.072093 10 C -0.001900 0.057077 -0.071196 -0.003437 0.181650 -0.026281 11 C -0.001180 0.012297 -0.023830 -0.016850 0.060390 -0.000726 12 C 0.001049 -0.011839 -0.013812 0.001739 -0.177453 0.102224 13 C -0.007440 -0.054037 0.102020 -0.248116 -0.287550 0.367654 14 H -0.000007 -0.000368 -0.001697 -0.006551 0.001391 0.006368 15 H 0.000000 0.000018 0.000009 0.000004 -0.000145 0.000150 16 H -0.000002 -0.000002 0.000151 -0.000227 -0.000224 0.000053 17 O 0.000260 0.000513 -0.000007 -0.003565 0.001786 -0.000548 18 C -0.000170 0.000288 0.000974 -0.001945 0.001574 -0.000386 19 H 0.000001 -0.000002 -0.000004 -0.000002 0.000018 -0.000002 20 H 0.000001 0.000007 0.000020 -0.000036 -0.000061 0.000002 21 H -0.000004 0.000013 -0.000110 0.000232 0.000074 -0.000006 22 O 0.000989 -0.000396 0.022342 -0.020224 -0.038697 0.016867 23 H 0.000207 0.000476 0.000802 -0.001628 0.000511 -0.000010 24 H -0.000457 -0.000551 0.010941 0.002935 -0.070734 -0.027188 25 H 0.000002 -0.000181 0.002238 0.005751 -0.009143 -0.075805 26 C 0.001867 -0.054343 0.020864 -0.030278 -0.378240 0.479514 27 O 0.000111 0.000253 -0.010728 -0.008947 0.008317 -0.045554 28 C -0.005248 0.032162 -0.006563 0.019694 0.125246 -0.135335 29 H 0.000692 0.000137 -0.001846 -0.005851 -0.011481 0.002006 30 H -0.000441 0.000569 0.004135 0.006226 0.002309 0.008179 31 H -0.000022 -0.001158 0.002305 0.000967 -0.027616 0.007084 32 C 0.091887 -0.144157 -0.182480 0.021272 0.042322 0.067032 33 C 0.027611 0.303584 -0.215938 -0.706997 -0.880406 0.211963 34 H 0.003389 -0.084034 0.015799 -0.008128 0.008352 0.000616 35 H 0.002391 0.009059 0.007757 0.008253 -0.060566 0.016546 36 H 0.001422 0.006286 -0.013077 0.355504 -0.077122 0.025349 37 H 0.002155 -0.073232 0.354036 0.009850 0.017011 -0.000102 38 H 0.459206 -0.114416 0.010784 0.001797 0.000029 -0.000005 39 H 0.404847 -0.027474 -0.023866 0.008109 0.003354 -0.000005 40 H 0.390510 -0.006781 -0.030967 -0.005996 -0.000486 -0.000039 7 8 9 10 11 12 1 C -0.005811 -0.000660 0.006557 -0.001900 -0.001180 0.001049 2 C -0.098207 -0.034713 0.071836 0.057077 0.012297 -0.011839 3 C 0.151353 0.026326 -0.094810 -0.071196 -0.023830 -0.013812 4 C -0.107591 0.228302 0.099180 -0.003437 -0.016850 0.001739 5 C -0.355297 0.154413 0.309841 0.181650 0.060390 -0.177453 6 N 0.076753 -0.250818 -0.072093 -0.026281 -0.000726 0.102224 7 C 10.478075 -2.243822 -1.383742 -0.333346 -0.207864 0.076661 8 C -2.243822 12.336712 1.291547 -3.152814 -1.751973 0.039024 9 C -1.383742 1.291547 9.602044 -0.024623 -2.152386 -0.095545 10 C -0.333346 -3.152814 -0.024623 9.609362 0.925190 -0.694348 11 C -0.207864 -1.751973 -2.152386 0.925190 8.606097 -0.118906 12 C 0.076661 0.039024 -0.095545 -0.694348 -0.118906 7.683071 13 C 0.072145 -1.467689 -1.485871 -0.281785 0.261181 -0.937779 14 H -0.043669 -0.054799 -0.006119 0.000613 0.036147 -0.045952 15 H 0.007109 0.040563 -0.001409 0.003577 -0.080238 0.408892 16 H 0.001286 -0.011056 -0.069452 -0.160590 0.548959 0.008389 17 O -0.010725 -0.149467 -0.395005 0.259638 0.129841 0.009473 18 C -0.008848 -0.009483 0.084102 -0.027643 -0.188314 -0.025124 19 H -0.000031 0.002406 0.012804 0.011082 -0.010159 -0.001427 20 H 0.000954 0.005741 0.014196 -0.022196 -0.013267 0.012673 21 H -0.000344 -0.004763 -0.005026 -0.022132 0.015470 0.009729 22 O -0.052056 -0.275259 0.515143 -0.015507 -0.028897 -0.007664 23 H 0.015301 0.094986 0.043485 -0.145515 -0.021249 -0.002782 24 H 0.465972 -0.111681 -0.050831 -0.014920 -0.000834 0.006706 25 H 0.462423 -0.032068 0.023498 0.000684 -0.002068 -0.000693 26 C -0.172672 0.025128 -0.039761 -0.075367 -0.009967 0.108151 27 O -0.100177 -0.017656 -0.009501 -0.009825 0.002946 0.049809 28 C -0.306867 0.193658 -0.034652 -0.029566 0.002201 0.025079 29 H -0.004033 0.004462 -0.001259 0.000013 0.000023 -0.000047 30 H 0.014073 -0.009867 0.000575 -0.000018 -0.000310 0.000838 31 H 0.005331 -0.003376 -0.000542 -0.000028 0.000025 0.000505 32 C -0.058492 -0.008258 -0.046769 -0.049819 -0.006444 0.037187 33 C 0.140981 -0.021576 -0.152125 -0.056455 -0.002658 0.017344 34 H 0.001401 0.000346 -0.000714 -0.000142 -0.000020 0.000017 35 H -0.004255 0.001232 0.006547 0.001022 0.000099 -0.000217 36 H 0.027621 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-0.027426 5.785322 0.421306 0.390063 29 H -0.000030 -0.057499 0.004656 0.421306 0.539249 -0.029461 30 H -0.000084 -0.039901 0.000753 0.390063 -0.029461 0.542291 31 H -0.000085 -0.035515 0.000811 0.423421 -0.024373 -0.023964 32 C -0.001075 0.014138 0.006077 -0.013038 0.002707 -0.004752 33 C -0.000937 0.048250 -0.004736 -0.014297 0.015925 -0.005144 34 H -0.000001 0.001018 0.000000 -0.000546 0.000039 0.000001 35 H -0.000242 0.003021 -0.000177 -0.002906 -0.000014 0.000073 36 H -0.000100 0.014202 -0.000719 -0.013252 0.000475 -0.000530 37 H -0.000001 0.000451 0.000006 -0.000034 -0.000014 0.000054 38 H -0.000000 -0.000051 -0.000000 0.000041 -0.000000 0.000000 39 H 0.000000 -0.000051 -0.000000 0.000115 0.000001 0.000000 40 H -0.000000 0.000146 0.000000 -0.000300 -0.000005 -0.000001 31 32 33 34 35 36 1 C -0.000022 0.091887 0.027611 0.003389 0.002391 0.001422 2 C -0.001158 -0.144157 0.303584 -0.084034 0.009059 0.006286 3 C 0.002305 -0.182480 -0.215938 0.015799 0.007757 -0.013077 4 C 0.000967 0.021272 -0.706997 -0.008128 0.008253 0.355504 5 C -0.027616 0.042322 -0.880406 0.008352 -0.060566 -0.077122 6 N 0.007084 0.067032 0.211963 0.000616 0.016546 0.025349 7 C 0.005331 -0.058492 0.140981 0.001401 -0.004255 0.027621 8 C -0.003376 -0.008258 -0.021576 0.000346 0.001232 -0.041870 9 C -0.000542 -0.046769 -0.152125 -0.000714 0.006547 0.001045 10 C -0.000028 -0.049819 -0.056455 -0.000142 0.001022 0.000836 11 C 0.000025 -0.006444 -0.002658 -0.000020 0.000099 -0.003244 12 C 0.000505 0.037187 0.017344 0.000017 -0.000217 0.009473 13 C 0.001445 0.051854 0.097891 0.000145 -0.001863 0.016070 14 H 0.000009 0.000755 0.000357 -0.000000 0.000000 0.000062 15 H 0.000000 0.000041 0.000003 -0.000000 -0.000000 -0.000012 16 H 0.000000 0.000009 0.000009 -0.000000 0.000000 0.000005 17 O 0.000000 -0.000509 0.000024 -0.000000 0.000000 0.000091 18 C 0.000000 -0.000352 -0.000125 0.000001 -0.000001 0.000006 19 H 0.000000 -0.000004 0.000001 0.000000 -0.000000 -0.000000 20 H -0.000000 0.000009 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 -0.000012 -0.000002 0.000000 -0.000000 -0.000004 22 O 0.000000 0.002913 0.007299 -0.000001 -0.000190 0.001022 23 H 0.000000 -0.001443 0.000118 0.000002 -0.000004 0.000031 24 H 0.000021 0.019704 0.013888 0.000030 0.001020 0.000237 25 H -0.000085 -0.001075 -0.000937 -0.000001 -0.000242 -0.000100 26 C -0.035515 0.014138 0.048250 0.001018 0.003021 0.014202 27 O 0.000811 0.006077 -0.004736 0.000000 -0.000177 -0.000719 28 C 0.423421 -0.013038 -0.014297 -0.000546 -0.002906 -0.013252 29 H -0.024373 0.002707 0.015925 0.000039 -0.000014 0.000475 30 H -0.023964 -0.004752 -0.005144 0.000001 0.000073 -0.000530 31 H 0.523734 0.004371 0.001721 0.000000 -0.000003 0.000036 32 C 0.004371 5.708130 0.173599 0.004851 0.394342 0.011422 33 C 0.001721 0.173599 6.877222 0.388641 -0.037382 0.017504 34 H 0.000000 0.004851 0.388641 0.590231 -0.006621 0.000115 35 H -0.000003 0.394342 -0.037382 -0.006621 0.568493 -0.000388 36 H 0.000036 0.011422 0.017504 0.000115 -0.000388 0.560751 37 H -0.000001 -0.001985 0.024190 -0.000498 0.000106 -0.006537 38 H -0.000000 0.021272 -0.009942 0.005253 -0.000055 0.000022 39 H -0.000000 -0.007490 0.004054 -0.000031 0.000024 -0.000011 40 H 0.000000 0.004220 0.007128 0.000221 0.000012 -0.000013 37 38 39 40 1 C 0.002155 0.459206 0.404847 0.390510 2 C -0.073232 -0.114416 -0.027474 -0.006781 3 C 0.354036 0.010784 -0.023866 -0.030967 4 C 0.009850 0.001797 0.008109 -0.005996 5 C 0.017011 0.000029 0.003354 -0.000486 6 N -0.000102 -0.000005 -0.000005 -0.000039 7 C -0.000839 -0.000011 -0.000277 0.000170 8 C 0.000343 -0.000070 0.000211 -0.000118 9 C -0.000409 0.000092 0.000065 0.000018 10 C 0.001041 0.000002 -0.000119 0.000044 11 C 0.000382 -0.000001 0.000006 -0.000001 12 C -0.000342 0.000001 -0.000001 0.000001 13 C 0.000014 -0.000017 0.000008 -0.000016 14 H -0.000001 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 O 0.000001 0.000000 0.000000 -0.000000 18 C 0.000002 0.000000 -0.000002 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 O -0.000042 -0.000001 -0.000016 0.000003 23 H -0.000001 0.000000 -0.000000 -0.000000 24 H -0.000007 -0.000000 0.000000 -0.000000 25 H -0.000001 -0.000000 0.000000 -0.000000 26 C 0.000451 -0.000051 -0.000051 0.000146 27 O 0.000006 -0.000000 -0.000000 0.000000 28 C -0.000034 0.000041 0.000115 -0.000300 29 H -0.000014 -0.000000 0.000001 -0.000005 30 H 0.000054 0.000000 0.000000 -0.000001 31 H -0.000001 -0.000000 -0.000000 0.000000 32 C -0.001985 0.021272 -0.007490 0.004220 33 C 0.024190 -0.009942 0.004054 0.007128 34 H -0.000498 0.005253 -0.000031 0.000221 35 H 0.000106 -0.000055 0.000024 0.000012 36 H -0.006537 0.000022 -0.000011 -0.000013 37 H 0.589673 -0.000092 0.002157 0.001283 38 H -0.000092 0.560071 -0.024883 -0.026313 39 H 0.002157 -0.024883 0.566090 -0.037528 40 H 0.001283 -0.026313 -0.037528 0.564841 Mulliken charges: 1 1 C -0.533431 2 C 0.400715 3 C -0.146885 4 C -0.100048 5 C -0.218577 6 N 0.181083 7 C -0.498632 8 C 1.208455 9 C 0.040066 10 C 0.167740 11 C 0.040132 12 C -0.474103 13 C -0.563997 14 H 0.130102 15 H 0.081698 16 H 0.085949 17 O -0.552935 18 C -0.129509 19 H 0.138517 20 H 0.139658 21 H 0.137473 22 O -0.479454 23 H 0.316936 24 H 0.148589 25 H 0.174320 26 C 0.571051 27 O -0.497417 28 C -0.529741 29 H 0.143688 30 H 0.143480 31 H 0.144895 32 C -0.153035 33 C -0.270585 34 H 0.080268 35 H 0.094890 36 H 0.107293 37 H 0.081381 38 H 0.117289 39 H 0.132713 40 H 0.139971 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143459 2 C 0.400715 3 C -0.065505 4 C 0.007246 5 C -0.218577 6 N 0.181083 7 C -0.175723 8 C 1.208455 9 C 0.040066 10 C 0.167740 11 C 0.126081 12 C -0.392405 13 C -0.433896 17 O -0.552935 18 C 0.286139 22 O -0.162519 26 C 0.571051 27 O -0.497417 28 C -0.097679 32 C -0.058145 33 C -0.190317 Electronic spatial extent (au): = 6768.0603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9296 Y= -5.3433 Z= -1.3408 Tot= 5.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.4666 YY= -133.0320 ZZ= -120.7612 XY= 2.6753 XZ= 4.5284 YZ= -0.7876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.6200 YY= -13.9454 ZZ= -1.6746 XY= 2.6753 XZ= 4.5284 YZ= -0.7876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.4555 YYY= -105.4631 ZZZ= 7.9734 XYY= -21.0604 XXY= -49.6796 XXZ= -10.0750 XZZ= 1.0307 YZZ= -0.8390 YYZ= -7.1231 XYZ= 0.1269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5028.3889 YYYY= -3247.1904 ZZZZ= -752.5326 XXXY= 240.8390 XXXZ= 106.9849 YYYX= 15.4528 YYYZ= -39.4793 ZZZX= 1.3356 ZZZY= -2.0371 XXYY= -1248.5600 XXZZ= -997.3240 YYZZ= -592.0325 XXYZ= -22.1639 YYXZ= -16.6625 ZZXY= 12.0063 N-N= 1.660217534450D+03 E-N=-5.511491174837D+03 KE= 9.361083922007D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C17H19N1O3\BESSELMAN\16-M ar-2023\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C17H19O3N\\0, 1\C\C,1,1.508037327\C,2,1.397257336,1,120.7337575\C,3,1.38870798,2,121 .2119718,1,-179.5921534,0\C,4,1.393957412,3,120.2764215,2,0.57461512,0 \N,5,1.433143467,4,120.6848928,3,-179.2220707,0\C,6,1.476360007,5,117. 6806901,4,96.57583662,0\C,7,1.51405661,6,113.6852684,5,-78.15022138,0\ C,8,1.390768076,7,120.7982955,6,109.8568037,0\C,9,1.406216401,8,120.50 37782,7,-179.9848,0\C,10,1.38514306,9,120.3592164,8,0.1081976,0\C,11,1 .3973766,10,119.2207589,9,-0.3019664,0\C,8,1.401011161,9,118.5413327,1 0,0.27963475,0\H,13,1.083153576,8,118.5058065,9,179.2815661,0\H,12,1.0 82916375,13,120.1869618,8,179.8068291,0\H,11,1.081341498,10,120.792043 6,9,-179.9788663,0\O,10,1.37490928,11,125.8236553,12,179.890893,0\C,17 ,1.420943892,10,118.22021,11,-1.19968017,0\H,18,1.087866047,17,106.098 8204,10,-179.2837614,0\H,18,1.093622274,17,111.0644854,10,-60.37693856 ,0\H,18,1.093735557,17,111.094844,10,61.82389031,0\O,9,1.366874111,10, 119.2960898,11,179.8262107,0\H,22,0.967335964,9,107.6231415,10,0.76205 927,0\H,7,1.088394947,8,110.0714134,9,-11.38802814,0\H,7,1.088732626,8 ,109.7281104,9,-131.3450238,0\C,6,1.375076638,7,118.9677205,8,99.14141 127,0\O,26,1.223491438,6,121.8024311,7,-1.49160083,0\C,26,1.517470161, 6,117.1749365,7,178.226877,0\H,28,1.090408293,26,112.3920487,6,-46.012 19366,0\H,28,1.092274778,26,110.4842907,6,73.89611144,0\H,28,1.0874294 37,26,107.6171217,6,-167.393908,0\C,5,1.391708013,6,120.2392902,7,-81. 61894236,0\C,2,1.395074166,3,117.9457802,4,0.13262087,0\H,33,1.0844659 04,2,119.5189875,3,179.6760296,0\H,32,1.083777693,33,120.2691721,2,-17 9.8289719,0\H,4,1.083123342,5,119.3039073,6,0.41818366,0\H,3,1.0849374 86,4,119.2756216,5,-179.8335532,0\H,1,1.090791627,2,111.3808746,3,-172 .8562711,0\H,1,1.092921641,2,111.2852797,3,-52.36730983,0\H,1,1.093864 998,2,111.1555597,3,67.02031673,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-939.9652886\RMSD=5.455e-09\Dipole=0.6774924,1.0528735,-1.806594\Qu adrupole=4.0212729,4.2964492,-8.3177221,6.4098713,3.2838288,5.8148638\ PG=C01 [X(C17H19N1O3)]\\@ The archive entry for this job was punched. "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 2 hours 13 minutes 49.3 seconds. Elapsed time: 0 days 2 hours 14 minutes 14.5 seconds. File lengths (MBytes): RWF= 264 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 16 12:34:52 2023.