Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385363/Gau-382489.inp" -scrdir="/scratch/webmo-1704971/385363/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 382491. 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 1-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=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; ------------------------------ C19H22O3 diphenylhydroxyacetal ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 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 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 1 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 29 B30 28 A29 27 D28 0 H 29 B31 28 A30 27 D29 0 O 28 B32 27 A31 26 D30 0 C 33 B33 28 A32 27 D31 0 C 34 B34 33 A33 28 D32 0 O 28 B35 27 A34 26 D33 0 H 35 B36 36 A35 28 D34 0 H 35 B37 36 A36 28 D35 0 H 34 B38 35 A37 36 D36 0 H 34 B39 35 A38 36 D37 0 H 27 B40 26 A39 1 D38 0 H 27 B41 26 A40 1 D39 0 H 26 B42 1 A41 2 D40 0 H 26 B43 1 A42 2 D41 0 Variables: B1 1.44039 B2 0.96439 B3 1.53968 B4 1.39467 B5 1.39435 B6 1.38786 B7 1.39307 B8 1.3876 B9 1.08275 B10 1.08384 B11 1.08355 B12 1.08386 B13 1.08162 B14 1.53322 B15 1.39392 B16 1.39333 B17 1.38901 B18 1.39216 B19 1.38884 B20 1.08381 B21 1.08376 B22 1.08358 B23 1.08399 B24 1.0807 B25 1.54653 B26 1.52693 B27 1.52704 B28 1.52565 B29 1.0909 B30 1.0912 B31 1.09103 B32 1.44241 B33 1.42627 B34 1.52414 B35 1.42886 B36 1.08968 B37 1.09633 B38 1.09579 B39 1.09142 B40 1.09252 B41 1.0915 B42 1.09439 B43 1.09067 A1 107.61344 A2 108.27684 A3 123.54577 A4 120.8587 A5 120.33891 A6 119.33445 A7 120.22914 A8 119.89959 A9 120.06347 A10 120.33929 A11 119.5348 A12 120.49866 A13 106.58842 A14 121.62131 A15 120.5433 A16 120.46469 A17 119.3309 A18 120.18264 A19 119.19301 A20 120.13676 A21 120.38704 A22 119.4834 A23 119.36238 A24 108.9085 A25 113.71778 A26 113.96291 A27 111.78873 A28 110.43586 A29 110.29686 A30 110.05017 A31 110.68255 A32 109.17682 A33 103.47016 A34 109.14112 A35 108.29106 A36 111.0693 A37 111.48915 A38 113.44999 A39 110.29806 A40 109.92435 A41 107.95013 A42 109.69241 D1 55.10058 D2 -133.05854 D3 179.9584 D4 -0.03752 D5 0.06551 D6 0.05915 D7 179.8847 D8 179.82719 D9 -179.95873 D10 -179.91878 D11 0.06843 D12 172.95518 D13 4.80024 D14 179.15313 D15 -0.09577 D16 0.18118 D17 -0.00804 D18 178.99462 D19 179.66154 D20 179.99285 D21 179.94083 D22 -0.83706 D23 -67.64224 D24 -56.59097 D25 173.2194 D26 -178.89869 D27 -177.18829 D28 -56.86024 D29 63.367 D30 -57.83676 D31 122.15329 D32 16.56076 D33 58.07314 D34 155.35029 D35 -84.818 D36 87.30407 D37 -148.97658 D38 -65.42923 D39 52.22023 D40 64.61387 D41 -178.95544 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.440388 3 1 0 0.919177 0.000000 1.732206 4 6 0 0.836467 -1.199073 -0.482856 5 6 0 1.809336 -1.109239 -1.478130 6 6 0 2.535452 -2.232568 -1.871948 7 6 0 2.300439 -3.463634 -1.275802 8 6 0 1.330771 -3.566122 -0.280871 9 6 0 0.607552 -2.447448 0.107666 10 1 0 -0.146173 -2.533569 0.880216 11 1 0 1.135601 -4.522300 0.190652 12 1 0 2.865166 -4.336439 -1.581365 13 1 0 3.287476 -2.138037 -2.646721 14 1 0 2.016570 -0.163013 -1.959383 15 6 0 -1.458312 -0.180216 -0.437725 16 6 0 -2.500757 -0.208957 0.487198 17 6 0 -3.819771 -0.356355 0.063121 18 6 0 -4.115780 -0.474938 -1.288788 19 6 0 -3.079929 -0.448961 -2.218538 20 6 0 -1.765008 -0.305612 -1.795080 21 1 0 -0.969720 -0.303918 -2.531392 22 1 0 -3.295542 -0.545919 -3.276199 23 1 0 -5.142011 -0.589630 -1.617186 24 1 0 -4.617017 -0.377451 0.797273 25 1 0 -2.277404 -0.115490 1.540432 26 6 0 0.556536 1.353089 -0.501164 27 6 0 -0.206799 2.565035 0.028004 28 6 0 0.432989 3.905001 -0.328388 29 6 0 -0.353785 5.078926 0.246508 30 1 0 0.093399 6.024848 -0.062230 31 1 0 -1.387681 5.048172 -0.101114 32 1 0 -0.345271 5.036869 1.336692 33 8 0 1.784918 3.972590 0.169866 34 6 0 2.674278 4.211187 -0.919336 35 6 0 1.752067 4.699260 -2.030329 36 8 0 0.539242 4.010249 -1.749404 37 1 0 2.079875 4.420329 -3.031400 38 1 0 1.607103 5.785179 -1.989043 39 1 0 3.184028 3.282587 -1.199724 40 1 0 3.417820 4.950319 -0.615982 41 1 0 -1.227746 2.569300 -0.360892 42 1 0 -0.281461 2.511749 1.115644 43 1 0 1.602816 1.424161 -0.188201 44 1 0 0.544921 1.374061 -1.591566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440388 0.000000 3 H 1.960975 0.964388 0.000000 4 C 1.539676 2.415847 2.520141 0.000000 5 C 2.586306 3.608581 3.511275 1.394674 0.000000 6 C 3.862262 4.731220 4.537248 2.425745 1.394347 7 C 4.349305 4.966535 4.790903 2.810733 2.413565 8 C 3.816682 4.177428 4.115715 2.426532 2.774658 9 C 2.524028 2.852239 2.954021 1.399843 2.397882 10 H 2.686097 2.598871 2.877469 2.145793 3.378540 11 H 4.666598 4.827279 4.782721 3.403958 3.858463 12 H 5.432734 6.012060 5.794077 3.894280 3.397095 13 H 4.731155 5.664200 5.418029 3.401678 2.146841 14 H 2.816435 3.956206 3.854694 2.155503 1.081616 15 C 1.533217 2.384630 3.223900 2.511197 3.552893 16 C 2.556327 2.684403 3.645498 3.613640 4.821817 17 C 3.836877 4.076089 5.036910 4.763277 5.884652 18 C 4.338916 4.961211 5.890905 5.069383 5.961979 19 C 3.822230 4.803673 5.639397 4.348956 4.988896 20 C 2.535934 3.698230 4.442971 3.047601 3.677255 21 H 2.727759 4.099727 4.673175 2.874041 3.079132 22 H 4.678900 5.779690 6.568561 5.030196 5.441521 23 H 5.422474 6.011380 6.950114 6.115580 6.972126 24 H 4.700528 4.676849 5.627256 5.661650 6.856456 25 H 2.751879 2.282524 3.204411 3.868337 5.176939 26 C 1.546528 2.431092 2.636342 2.567533 2.930363 27 C 2.573510 2.935472 3.278953 3.939274 4.453485 28 C 3.942632 4.308721 4.442010 5.122326 5.325302 29 C 5.097197 5.229341 5.442722 6.431325 6.778411 30 H 6.025893 6.210103 6.340402 7.274208 7.472912 31 H 5.236404 5.457649 5.845229 6.642336 7.073246 32 H 5.222644 5.049754 5.208196 6.602592 7.095083 33 O 4.358469 4.536698 4.355672 5.298273 5.342422 34 C 5.072576 5.518528 5.276849 5.730529 5.419161 35 C 5.410639 6.099070 6.077287 6.166305 5.834969 36 O 4.408321 5.152441 5.324289 5.369313 5.281655 37 H 5.749310 6.622845 6.601399 6.294348 5.749953 38 H 6.325138 6.914628 6.912975 7.186254 6.916280 39 H 4.727870 5.280493 4.949863 5.109816 4.610361 40 H 6.047031 6.357343 6.021865 6.670542 6.328409 41 H 2.870349 3.369462 3.948625 4.298427 4.899360 42 H 2.762746 2.548247 2.851415 4.192274 4.920432 43 H 2.152365 2.692500 2.486676 2.748721 2.850383 44 H 2.172111 3.373089 3.616016 2.816959 2.788977 6 7 8 9 10 6 C 0.000000 7 C 1.387857 0.000000 8 C 2.400239 1.393071 0.000000 9 C 2.771614 2.410909 1.387601 0.000000 10 H 3.854364 3.391069 2.143748 1.082752 0.000000 11 H 3.384785 2.151303 1.083837 2.142599 2.464447 12 H 2.149285 1.083547 2.153843 3.393808 4.286944 13 H 1.083859 2.147294 3.386054 3.855434 4.938186 14 H 2.135402 3.382597 3.856017 3.387723 4.284893 15 C 4.713734 5.060772 4.389526 3.115379 2.999491 16 C 5.918105 6.062390 5.151804 3.849217 3.332018 17 C 6.903153 6.993201 6.078570 4.896514 4.347783 18 C 6.904218 7.078160 6.343204 5.305728 4.969941 19 C 5.902024 6.239020 5.738076 4.796113 4.749188 20 C 4.713070 5.174033 4.744217 3.719805 3.839482 21 H 4.054724 4.717441 4.582474 3.747951 4.157961 22 H 6.230345 6.620397 6.284615 5.504589 5.580776 23 H 7.855417 7.985393 7.248596 6.283636 5.913907 24 H 7.856463 7.853239 6.834193 5.661852 4.964289 25 H 6.268168 6.332289 5.314408 3.976659 3.290157 26 C 4.318806 5.180935 4.984637 3.849333 4.184271 27 C 5.843522 6.658153 6.328554 5.078829 5.169690 28 C 6.668784 7.660401 7.525021 6.369790 6.576574 29 C 8.142081 9.074011 8.823418 7.588792 7.641647 30 H 8.799069 9.817081 9.672931 8.489583 8.613483 31 H 8.457896 9.350560 9.034841 7.759438 7.745137 32 H 8.452139 9.278117 8.912748 7.644173 7.586800 33 O 6.575430 7.592967 7.565816 6.527399 6.823768 34 C 6.515268 7.692184 7.918281 7.047234 7.528948 35 C 6.977751 8.216013 8.458997 7.546945 8.024238 36 O 6.555351 7.693182 7.757867 6.719764 7.085637 37 H 6.768524 8.080077 8.479973 7.693363 8.283280 38 H 8.072162 9.302149 9.510049 8.554031 8.972636 39 H 5.593699 6.804265 7.154276 6.417227 7.017412 40 H 7.345058 8.513431 8.774841 7.946586 8.423137 41 H 6.285132 7.048506 6.647993 5.362427 5.361848 42 H 6.274492 6.934726 6.441278 5.138093 5.052619 43 H 4.132369 5.055699 4.998551 4.008422 4.456916 44 H 4.128995 5.156050 5.171159 4.182732 4.675135 11 12 13 14 15 11 H 0.000000 12 H 2.483139 0.000000 13 H 4.285552 2.479174 0.000000 14 H 4.939851 4.275570 2.447111 0.000000 15 C 5.096757 6.105289 5.588848 3.793486 0.000000 16 C 5.649422 7.078714 6.859040 5.137519 1.393916 17 C 6.475112 7.951967 7.812208 6.179868 2.420405 18 C 6.793150 7.983132 7.708313 6.176788 2.805942 19 C 6.337742 7.131804 6.601527 5.111088 2.423461 20 C 5.489729 6.142618 5.441569 3.787831 1.397211 21 H 5.443955 5.645363 4.636918 3.043842 2.153478 22 H 6.889535 7.429322 6.802000 5.486269 3.400895 23 H 7.625128 8.840517 8.632135 7.179441 3.889523 24 H 7.116205 8.792870 8.800101 7.186766 3.397285 25 H 5.735023 7.349017 7.251954 5.539780 2.142010 26 C 5.944251 6.234367 4.924368 2.560598 2.532718 27 C 7.215179 7.723819 6.440729 4.041697 3.052800 28 C 8.472453 8.683707 7.073971 4.660108 4.503107 29 C 9.716220 10.116910 8.585692 6.161368 5.417262 30 H 10.601531 10.832670 9.138622 6.751844 6.407154 31 H 9.901819 10.409072 8.943087 6.496040 5.239689 32 H 9.740847 10.328643 8.974614 6.594026 5.621868 33 O 8.519694 8.560006 6.894243 4.657314 5.304102 34 C 8.937191 8.575350 6.608518 4.543996 6.049352 35 C 9.505259 9.115066 7.034632 4.869979 6.054106 36 O 8.770624 8.666335 6.794070 4.432009 4.823973 37 H 9.552166 8.910683 6.679703 4.707468 6.356959 38 H 10.545971 10.207648 8.126102 5.962343 6.883988 39 H 8.188129 7.635240 5.611387 3.716477 5.841487 40 H 9.776998 9.353142 7.374664 5.469405 7.080313 41 H 7.495358 8.119773 6.911675 4.532801 2.760236 42 H 7.234744 8.004549 6.965142 4.678791 3.323343 43 H 5.976806 6.059616 4.644529 2.414000 3.465082 44 H 6.188076 6.163883 4.579279 2.159546 2.785690 16 17 18 19 20 16 C 0.000000 17 C 1.393329 0.000000 18 C 2.415197 1.389007 0.000000 19 C 2.777418 2.400398 1.392156 0.000000 20 C 2.399887 2.770836 2.410629 1.388842 0.000000 21 H 3.385998 3.854483 3.386888 2.138200 1.083809 22 H 3.861138 3.385529 2.151193 1.083760 2.143361 23 H 3.398465 2.150852 1.083581 2.152578 3.393591 24 H 2.145483 1.083986 2.147648 3.385687 3.854790 25 H 1.080705 2.149269 3.393127 3.858122 3.379990 26 C 3.572659 4.732091 5.078640 4.406885 3.132902 27 C 3.628792 4.646430 5.124013 4.731384 3.740623 28 C 5.118270 6.033109 6.387295 5.905103 4.971080 29 C 5.712191 6.448951 6.881508 6.638211 5.928987 30 H 6.774351 7.486545 7.840207 7.525282 6.821376 31 H 5.405780 5.928824 6.273583 6.129084 5.628046 32 H 5.734671 6.540719 7.175647 7.086067 6.353405 33 O 5.996085 7.082633 7.531694 6.994377 5.896269 34 C 6.949603 8.000020 8.258399 7.517699 6.393407 35 C 6.965274 7.809427 7.858361 7.063129 6.121593 36 O 5.660891 6.430667 6.480610 5.762208 4.892680 37 H 7.402230 8.197474 8.086191 7.141029 6.216601 38 H 7.676975 8.448715 8.510630 7.802912 6.964660 39 H 6.881379 7.993115 8.210612 7.362038 6.141872 40 H 7.928725 9.000261 9.308127 8.598904 7.475078 41 H 3.171518 3.931646 4.297571 3.998916 3.257401 42 H 3.566856 4.674769 5.422508 5.264408 4.314017 43 H 4.467947 5.712955 6.125375 5.436815 4.112957 44 H 4.012899 4.978239 5.023207 4.105611 2.863301 21 22 23 24 25 21 H 0.000000 22 H 2.454129 0.000000 23 H 4.280820 2.482676 0.000000 24 H 4.938441 4.285773 2.479970 0.000000 25 H 4.280805 4.941842 4.289677 2.468744 0.000000 26 C 3.032649 5.113273 6.123161 5.607706 3.788939 27 C 3.919623 5.489637 6.083985 5.357240 3.709455 28 C 4.953364 6.511698 7.276216 6.716328 5.196447 29 C 6.088606 7.259634 7.650686 6.946261 5.688278 30 H 6.876065 8.061606 8.577804 7.994761 6.774436 31 H 5.892862 6.709319 6.941058 6.377547 5.490873 32 H 6.623898 7.819871 7.961884 6.917633 5.506491 33 O 5.759630 7.622555 8.484677 7.765389 5.923960 34 C 6.021928 7.988968 9.199413 8.784379 7.020665 35 C 5.717603 7.385286 8.698928 8.621691 7.222796 36 O 4.636864 6.147791 7.311156 7.233567 5.981491 37 H 5.645223 7.322475 8.902546 9.084371 7.775678 38 H 6.634099 8.110210 9.291233 9.191368 7.897119 39 H 5.647122 7.807307 9.191913 8.845349 6.991611 40 H 7.108186 9.074945 10.245201 9.743769 7.921371 41 H 3.610129 4.741243 5.184456 4.638087 3.453247 42 H 4.658600 6.141848 6.380584 5.219759 3.326653 43 H 3.885195 6.116441 7.182621 6.550060 4.518275 44 H 2.448066 4.612317 6.016472 5.951467 4.471430 26 27 28 29 30 26 C 0.000000 27 C 1.526929 0.000000 28 C 2.560736 1.527041 0.000000 29 C 3.907628 2.527647 1.525654 0.000000 30 H 4.715134 3.473985 2.163311 1.090899 0.000000 31 H 4.194480 2.752658 2.161789 1.091204 1.774543 32 H 4.214405 2.800322 2.158543 1.091029 1.767914 33 O 2.970014 2.443005 1.442407 2.409129 2.669619 34 C 3.581678 3.450779 2.338022 3.358769 3.268782 35 C 3.868397 3.553703 2.295085 3.124539 2.895129 36 O 2.935796 2.409232 1.428864 2.433769 2.665322 37 H 4.258006 4.246286 3.206879 4.135352 3.916189 38 H 4.791753 4.210469 2.769727 3.056398 2.461981 39 H 3.333866 3.676943 2.952092 4.223096 4.285543 40 H 4.597846 4.386589 3.175629 3.871103 3.537376 41 H 2.163910 1.092515 2.131476 2.725980 3.711527 42 H 2.158426 1.091501 2.129980 2.711277 3.724214 43 H 1.094394 2.150127 2.746400 4.168281 4.843607 44 H 1.090665 2.146277 2.830866 4.232282 4.916559 31 32 33 34 35 31 H 0.000000 32 H 1.775960 0.000000 33 O 3.360906 2.651769 0.000000 34 C 4.227237 3.858638 1.426271 0.000000 35 C 3.701570 3.981160 2.317322 1.524137 0.000000 36 O 2.739923 3.370505 2.288388 2.299514 1.422884 37 H 4.583089 5.034053 3.245855 2.204058 1.089681 38 H 3.616101 3.928391 2.824533 2.181877 1.096330 39 H 5.022425 4.686883 2.075907 1.095792 2.178848 40 H 4.833995 4.240435 2.059097 1.091419 2.199578 41 H 2.497573 3.122411 3.365571 4.270063 4.025299 42 H 3.022857 2.535579 2.701569 3.970595 4.337924 43 H 4.699374 4.378585 2.579896 3.074101 3.760583 44 H 4.410837 4.773185 3.375290 3.610448 3.564640 36 37 38 39 40 36 O 0.000000 37 H 2.045783 0.000000 38 H 2.085217 1.781246 0.000000 39 H 2.797594 2.422529 3.061484 0.000000 40 H 3.233356 2.811625 2.420947 1.782342 0.000000 41 H 2.669559 4.636623 4.585752 4.547106 5.226433 42 H 3.335799 5.139704 4.890920 4.238483 4.757083 43 H 3.202560 4.157930 4.718212 2.641431 3.988863 44 H 2.640915 3.702560 4.554578 3.280381 4.689876 41 42 43 44 41 H 0.000000 42 H 1.754687 0.000000 43 H 3.058307 2.536407 0.000000 44 H 2.466880 3.050611 1.758148 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776287 -0.049069 -0.636005 2 8 0 0.769843 0.076588 -2.070887 3 1 0 0.596903 -0.797589 -2.439602 4 6 0 1.800228 -1.132462 -0.250771 5 6 0 1.534768 -2.154797 0.659986 6 6 0 2.504505 -3.108358 0.967453 7 6 0 3.755123 -3.054861 0.368088 8 6 0 4.032418 -2.038038 -0.542859 9 6 0 3.066737 -1.088638 -0.845409 10 1 0 3.288626 -0.299528 -1.552815 11 1 0 5.006103 -1.983381 -1.015778 12 1 0 4.508486 -3.796259 0.606514 13 1 0 2.274681 -3.894435 1.677392 14 1 0 0.568651 -2.223958 1.141367 15 6 0 1.227595 1.306597 -0.079907 16 6 0 1.446344 2.402232 -0.913414 17 6 0 1.839340 3.628845 -0.382056 18 6 0 2.017157 3.778610 0.987357 19 6 0 1.802376 2.688494 1.826175 20 6 0 1.414125 1.465082 1.295697 21 1 0 1.267254 0.622782 1.961732 22 1 0 1.942620 2.789256 2.896088 23 1 0 2.322924 4.733082 1.399228 24 1 0 2.005647 4.469271 -1.046174 25 1 0 1.308104 2.292861 -1.979646 26 6 0 -0.654668 -0.386316 -0.156025 27 6 0 -1.705118 0.631931 -0.593335 28 6 0 -3.139374 0.223396 -0.264911 29 6 0 -4.148301 1.261514 -0.746571 30 1 0 -5.159696 0.972498 -0.457416 31 1 0 -3.923478 2.237393 -0.313164 32 1 0 -4.113451 1.340480 -1.834180 33 8 0 -3.460443 -1.043776 -0.874605 34 6 0 -3.856035 -1.964956 0.139882 35 6 0 -4.158348 -1.068671 1.334986 36 8 0 -3.256253 0.014972 1.143830 37 1 0 -3.941057 -1.528620 2.298644 38 1 0 -5.198273 -0.721606 1.328606 39 1 0 -3.037707 -2.660708 0.356742 40 1 0 -4.722356 -2.529019 -0.210142 41 1 0 -1.516931 1.598036 -0.119187 42 1 0 -1.643695 0.789998 -1.671582 43 1 0 -0.921257 -1.369855 -0.555123 44 1 0 -0.668224 -0.466179 0.931628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541224 0.2049216 0.1537489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0810343779 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.89D-07 NBFU= 722 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) = -963.212037760 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 722 NBasis= 726 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 722 NOA= 80 NOB= 80 NVA= 642 NVB= 642 **** Warning!!: The largest alpha MO coefficient is 0.11603348D+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= 44 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= 1.71D-12 3.33D-08 XBig12= 4.27D+02 4.09D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.71D-12 3.33D-08 XBig12= 7.95D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 1.71D-12 3.33D-08 XBig12= 2.77D-03 1.37D-02. 3 vectors produced by pass 3 Test12= 1.71D-12 3.33D-08 XBig12= 8.10D-06 4.58D-04. 3 vectors produced by pass 4 Test12= 1.71D-12 3.33D-08 XBig12= 1.86D-08 1.85D-05. 3 vectors produced by pass 5 Test12= 1.71D-12 3.33D-08 XBig12= 5.61D-11 9.45D-07. 2 vectors produced by pass 6 Test12= 1.71D-12 3.33D-08 XBig12= 1.42D-13 5.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 99.2770 Anisotropy = 32.7190 XX= 96.6866 YX= 0.7306 ZX= 5.1831 XY= -1.8194 YY= 80.3253 ZY= 4.9460 XZ= -0.9574 YZ= -1.0713 ZZ= 120.8191 Eigenvalues: 80.2075 96.5339 121.0897 2 O Isotropic = 230.2513 Anisotropy = 63.2497 XX= 205.8023 YX= -4.6816 ZX= 15.4981 XY= -3.2701 YY= 245.7009 ZY= 43.8581 XZ= 6.2593 YZ= 15.1018 ZZ= 239.2508 Eigenvalues: 197.8354 220.5008 272.4178 3 H Isotropic = 31.4824 Anisotropy = 13.1308 XX= 25.8623 YX= 0.7868 ZX= 0.0621 XY= 2.8848 YY= 33.7476 ZY= 6.9613 XZ= 1.1661 YZ= 4.4754 ZZ= 34.8372 Eigenvalues: 25.3851 28.8258 40.2363 4 C Isotropic = 25.1670 Anisotropy = 197.2210 XX= -22.0965 YX= 53.9423 ZX= 32.9577 XY= 48.4226 YY= 17.4109 ZY= 84.5969 XZ= 35.4274 YZ= 82.4841 ZZ= 80.1866 Eigenvalues: -62.0904 -19.0563 156.6477 5 C Isotropic = 55.1046 Anisotropy = 176.8271 XX= -15.2586 YX= 14.6233 ZX= 69.9250 XY= 21.8540 YY= 84.4931 ZY= 59.1187 XZ= 68.6973 YZ= 60.9726 ZZ= 96.0795 Eigenvalues: -49.2950 41.6196 172.9894 6 C Isotropic = 51.2905 Anisotropy = 180.6877 XX= 54.0562 YX= 10.9396 ZX= 43.6334 XY= 12.1188 YY= 31.2376 ZY= 103.4851 XZ= 46.5523 YZ= 106.5146 ZZ= 68.5779 Eigenvalues: -60.5419 42.6645 171.7490 7 C Isotropic = 51.6193 Anisotropy = 182.5100 XX= 8.2668 YX= 72.5442 ZX= 16.6435 XY= 71.1370 YY= 38.1129 ZY= 73.3309 XZ= 16.8642 YZ= 74.0432 ZZ= 108.4781 Eigenvalues: -58.3666 39.9317 173.2926 8 C Isotropic = 49.7494 Anisotropy = 183.5345 XX= -28.1689 YX= 17.6425 ZX= 74.3698 XY= 17.3259 YY= 82.3977 ZY= 62.0358 XZ= 70.8273 YZ= 59.1086 ZZ= 95.0193 Eigenvalues: -62.5189 39.6612 172.1057 9 C Isotropic = 47.8272 Anisotropy = 189.9488 XX= 39.1637 YX= 11.3809 ZX= 51.3628 XY= 16.2661 YY= 30.4887 ZY= 105.3157 XZ= 47.5651 YZ= 101.5349 ZZ= 73.8292 Eigenvalues: -58.3098 27.3317 174.4597 10 H Isotropic = 24.1119 Anisotropy = 12.1921 XX= 29.5265 YX= -5.5480 ZX= -2.9377 XY= -4.1400 YY= 22.4172 ZY= 0.7100 XZ= -0.6695 YZ= -0.0734 ZZ= 20.3920 Eigenvalues: 19.5158 20.5800 32.2400 11 H Isotropic = 24.4437 Anisotropy = 5.9068 XX= 24.6342 YX= -2.7889 ZX= -0.2975 XY= -2.2322 YY= 25.6678 ZY= -2.4721 XZ= -0.2312 YZ= -2.5742 ZZ= 23.0292 Eigenvalues: 20.7788 24.1708 28.3816 12 H Isotropic = 24.4886 Anisotropy = 4.3017 XX= 25.5783 YX= -0.2861 ZX= -2.0443 XY= 0.0347 YY= 24.1215 ZY= -2.1922 XZ= -2.0572 YZ= -2.0739 ZZ= 23.7661 Eigenvalues: 21.1772 24.9323 27.3564 13 H Isotropic = 24.3645 Anisotropy = 6.1098 XX= 26.9280 YX= -2.7317 ZX= -0.6617 XY= -2.3571 YY= 24.1437 ZY= -1.4689 XZ= -0.6943 YZ= -1.1946 ZZ= 22.0219 Eigenvalues: 20.8054 23.8504 28.4377 14 H Isotropic = 24.0260 Anisotropy = 11.1898 XX= 23.3438 YX= -4.1512 ZX= 2.1865 XY= -3.2723 YY= 26.6645 ZY= -4.4909 XZ= 1.6609 YZ= -4.3465 ZZ= 22.0697 Eigenvalues: 19.3515 21.2406 31.4859 15 C Isotropic = 30.3542 Anisotropy = 192.5070 XX= 141.6403 YX= -50.6918 ZX= -26.6026 XY= -56.3658 YY= -38.7760 ZY= -16.7944 XZ= -23.7013 YZ= -15.7996 ZZ= -11.8015 Eigenvalues: -63.4949 -4.1346 158.6922 16 C Isotropic = 53.2744 Anisotropy = 191.6935 XX= 167.9976 YX= -37.7504 ZX= -26.2409 XY= -37.8086 YY= 44.4934 ZY= -3.1345 XZ= -24.7385 YZ= -2.1879 ZZ= -52.6677 Eigenvalues: -56.0812 34.8344 181.0701 17 C Isotropic = 50.8502 Anisotropy = 182.4415 XX= 159.7313 YX= -45.2139 ZX= -2.9058 XY= -45.7988 YY= -12.7430 ZY= 51.5889 XZ= -2.8242 YZ= 50.9855 ZZ= 5.5623 Eigenvalues: -60.8511 40.9239 172.4779 18 C Isotropic = 52.8918 Anisotropy = 180.9403 XX= 155.6786 YX= -56.8622 ZX= -21.1685 XY= -58.0678 YY= -26.6083 ZY= -28.2304 XZ= -22.7337 YZ= -29.3631 ZZ= 29.6051 Eigenvalues: -56.5544 41.7112 173.5187 19 C Isotropic = 50.9393 Anisotropy = 182.5869 XX= 160.5891 YX= -34.1831 ZX= -25.3883 XY= -34.2159 YY= 50.4864 ZY= -5.6572 XZ= -25.4222 YZ= -4.1991 ZZ= -58.2575 Eigenvalues: -61.8871 42.0411 172.6639 20 C Isotropic = 51.2365 Anisotropy = 181.6926 XX= 157.9642 YX= -46.8799 ZX= -13.0711 XY= -43.7969 YY= -6.6455 ZY= 43.8972 XZ= -5.4832 YZ= 51.9340 ZZ= 2.3908 Eigenvalues: -54.0155 35.3601 172.3649 21 H Isotropic = 24.9672 Anisotropy = 11.0993 XX= 21.5907 YX= 2.2285 ZX= 3.4335 XY= 0.3802 YY= 26.1434 ZY= 5.1248 XZ= 0.5762 YZ= 5.2108 ZZ= 27.1675 Eigenvalues: 20.8491 21.6857 32.3667 22 H Isotropic = 24.5989 Anisotropy = 6.0990 XX= 21.7306 YX= 2.2277 ZX= 0.6323 XY= 1.7686 YY= 27.9828 ZY= 0.2975 XZ= 0.3010 YZ= 0.8247 ZZ= 24.0833 Eigenvalues: 21.1176 24.0143 28.6649 23 H Isotropic = 24.5840 Anisotropy = 4.0144 XX= 21.7502 YX= 1.3197 ZX= 0.4009 XY= 0.9956 YY= 25.1567 ZY= -1.1273 XZ= 0.2569 YZ= -0.7267 ZZ= 26.8450 Eigenvalues: 21.3298 25.1618 27.2602 24 H Isotropic = 24.3403 Anisotropy = 5.2770 XX= 21.6857 YX= 1.9228 ZX= 0.7475 XY= 1.6700 YY= 25.8095 ZY= 1.4147 XZ= 0.7812 YZ= 1.8363 ZZ= 25.5258 Eigenvalues: 21.0075 24.1551 27.8583 25 H Isotropic = 23.6190 Anisotropy = 11.0693 XX= 20.7491 YX= 3.2513 ZX= -0.9195 XY= 3.1953 YY= 29.8106 ZY= -1.6096 XZ= -0.6757 YZ= -0.6116 ZZ= 20.2972 Eigenvalues: 19.4608 20.3976 30.9985 26 C Isotropic = 143.8903 Anisotropy = 29.1890 XX= 154.2665 YX= 20.6937 ZX= -11.7341 XY= 2.4218 YY= 140.5523 ZY= -3.3579 XZ= -6.4625 YZ= 2.7932 ZZ= 136.8521 Eigenvalues: 130.0845 138.2368 163.3496 27 C Isotropic = 146.8368 Anisotropy = 38.8650 XX= 171.4830 YX= 5.0398 ZX= -4.0572 XY= 3.8842 YY= 140.1281 ZY= -6.9258 XZ= -4.8196 YZ= -5.3950 ZZ= 128.8994 Eigenvalues: 126.0613 141.7025 172.7468 28 C Isotropic = 64.2753 Anisotropy = 44.5227 XX= 43.1341 YX= 4.6037 ZX= -2.1468 XY= 7.6538 YY= 65.7829 ZY= 16.9324 XZ= -6.4417 YZ= 16.7051 ZZ= 83.9089 Eigenvalues: 39.6637 59.2051 93.9571 29 C Isotropic = 157.2499 Anisotropy = 43.5330 XX= 159.7353 YX= -21.9043 ZX= 6.5371 XY= -22.1450 YY= 165.9793 ZY= -1.0960 XZ= 10.0438 YZ= -2.5513 ZZ= 146.0350 Eigenvalues: 137.3062 148.1715 186.2718 30 H Isotropic = 30.6397 Anisotropy = 8.6827 XX= 35.9197 YX= -0.7111 ZX= -0.2995 XY= -3.0354 YY= 28.9637 ZY= -1.9480 XZ= 0.4784 YZ= -1.9899 ZZ= 27.0358 Eigenvalues: 25.7202 29.7708 36.4282 31 H Isotropic = 31.0427 Anisotropy = 8.0560 XX= 30.4318 YX= -2.2759 ZX= 0.1478 XY= -1.1374 YY= 35.8099 ZY= 1.4435 XZ= 0.3606 YZ= 0.8071 ZZ= 26.8863 Eigenvalues: 26.6846 30.0301 36.4134 32 H Isotropic = 30.7813 Anisotropy = 7.8247 XX= 30.0771 YX= -1.5048 ZX= 2.8072 XY= -1.6195 YY= 28.6057 ZY= -3.0569 XZ= 1.3404 YZ= -2.5543 ZZ= 33.6609 Eigenvalues: 27.1913 29.1548 35.9978 33 O Isotropic = 227.7292 Anisotropy = 139.2002 XX= 129.8660 YX= 23.7865 ZX= 4.2309 XY= 35.4765 YY= 265.5646 ZY= 43.9890 XZ= -12.5204 YZ= 38.4378 ZZ= 287.7569 Eigenvalues: 122.6701 239.9881 320.5293 34 C Isotropic = 112.8182 Anisotropy = 71.7070 XX= 87.7049 YX= 13.3220 ZX= -23.5843 XY= 19.3469 YY= 122.8080 ZY= -26.8865 XZ= -15.6793 YZ= -25.4971 ZZ= 127.9418 Eigenvalues: 78.7244 99.1073 160.6229 35 C Isotropic = 114.2468 Anisotropy = 74.7648 XX= 107.1657 YX= 37.2615 ZX= -18.9724 XY= 37.8455 YY= 138.4066 ZY= 3.9165 XZ= -10.1201 YZ= 0.1165 ZZ= 97.1682 Eigenvalues: 74.3110 104.3395 164.0900 36 O Isotropic = 220.8394 Anisotropy = 117.4045 XX= 143.2665 YX= 35.6770 ZX= -1.8739 XY= 31.7519 YY= 235.6451 ZY= 20.1851 XZ= 5.8801 YZ= 37.9173 ZZ= 283.6064 Eigenvalues: 131.9222 231.4868 299.1090 37 H Isotropic = 27.8655 Anisotropy = 8.6306 XX= 26.2186 YX= 2.3627 ZX= -2.2493 XY= 1.4123 YY= 26.9339 ZY= -4.5937 XZ= -1.4557 YZ= -2.6641 ZZ= 30.4441 Eigenvalues: 24.3183 25.6590 33.6192 38 H Isotropic = 27.8443 Anisotropy = 10.4497 XX= 33.5059 YX= 0.6276 ZX= -3.3302 XY= 2.2922 YY= 25.6122 ZY= 0.0742 XZ= -3.2544 YZ= -0.6577 ZZ= 24.4147 Eigenvalues: 23.3334 25.3888 34.8108 39 H Isotropic = 28.0047 Anisotropy = 8.9299 XX= 26.7382 YX= -1.3335 ZX= -1.2684 XY= -2.0429 YY= 31.9105 ZY= -3.2929 XZ= 0.6681 YZ= -4.3789 ZZ= 25.3654 Eigenvalues: 23.3002 26.7560 33.9580 40 H Isotropic = 27.8788 Anisotropy = 9.3077 XX= 28.6088 YX= 4.8296 ZX= 1.3452 XY= 4.6646 YY= 29.9669 ZY= 0.3400 XZ= -0.3755 YZ= -0.9846 ZZ= 25.0606 Eigenvalues: 24.1328 25.4196 34.0839 41 H Isotropic = 30.8103 Anisotropy = 8.4807 XX= 35.7743 YX= 3.7899 ZX= 1.2686 XY= -0.3533 YY= 31.9442 ZY= 1.0570 XZ= -0.8395 YZ= 1.2183 ZZ= 24.7123 Eigenvalues: 24.5374 31.4294 36.4640 42 H Isotropic = 29.7653 Anisotropy = 5.7451 XX= 33.4132 YX= 0.2881 ZX= -0.5707 XY= -0.7447 YY= 25.3374 ZY= -3.4723 XZ= -0.7158 YZ= -3.1238 ZZ= 30.5452 Eigenvalues: 23.7148 31.9856 33.5954 43 H Isotropic = 29.9648 Anisotropy = 6.5588 XX= 33.9415 YX= 1.4136 ZX= 0.0887 XY= 0.8023 YY= 31.2032 ZY= 0.2351 XZ= 0.3605 YZ= -0.3745 ZZ= 24.7497 Eigenvalues: 24.7427 30.8144 34.3373 44 H Isotropic = 29.0888 Anisotropy = 4.7059 XX= 31.6888 YX= 0.8501 ZX= -0.7873 XY= -1.5370 YY= 24.9354 ZY= -2.4467 XZ= -0.5867 YZ= -2.8986 ZZ= 30.6422 Eigenvalues: 23.8374 31.2029 32.2261 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13557 -19.13011 -19.12812 -10.27599 -10.24476 Alpha occ. eigenvalues -- -10.22717 -10.22551 -10.18471 -10.18014 -10.17719 Alpha occ. eigenvalues -- -10.17664 -10.17582 -10.17526 -10.17283 -10.17122 Alpha occ. eigenvalues -- -10.17020 -10.17004 -10.16922 -10.16838 -10.16601 Alpha occ. eigenvalues -- -10.16275 -10.15942 -1.09178 -1.03348 -0.99754 Alpha occ. eigenvalues -- -0.86680 -0.85652 -0.81628 -0.79202 -0.75339 Alpha occ. eigenvalues -- -0.75004 -0.74537 -0.74319 -0.71700 -0.68009 Alpha occ. eigenvalues -- -0.64022 -0.63378 -0.61165 -0.60458 -0.60108 Alpha occ. eigenvalues -- -0.57632 -0.56902 -0.53293 -0.52029 -0.51714 Alpha occ. eigenvalues -- -0.49997 -0.49537 -0.47996 -0.46635 -0.46315 Alpha occ. eigenvalues -- -0.44970 -0.44835 -0.44359 -0.44021 -0.43211 Alpha occ. eigenvalues -- -0.42749 -0.42443 -0.41959 -0.41900 -0.40369 Alpha occ. eigenvalues -- -0.39350 -0.38254 -0.37512 -0.36765 -0.36296 Alpha occ. eigenvalues -- -0.36190 -0.35547 -0.35102 -0.34631 -0.34488 Alpha occ. eigenvalues -- -0.34318 -0.33739 -0.31945 -0.29535 -0.27826 Alpha occ. eigenvalues -- -0.26266 -0.26038 -0.25705 -0.25331 -0.24208 Alpha virt. eigenvalues -- -0.02417 -0.01906 -0.01216 -0.00541 -0.00454 Alpha virt. eigenvalues -- 0.00619 0.00892 0.01239 0.01638 0.02216 Alpha virt. eigenvalues -- 0.02905 0.03050 0.03593 0.04023 0.04297 Alpha virt. eigenvalues -- 0.04563 0.05052 0.05217 0.05764 0.06083 Alpha virt. eigenvalues -- 0.06676 0.06896 0.07141 0.07651 0.08158 Alpha virt. eigenvalues -- 0.08429 0.08760 0.09087 0.09385 0.09843 Alpha virt. eigenvalues -- 0.10142 0.10741 0.11027 0.11383 0.11724 Alpha virt. eigenvalues -- 0.11924 0.12291 0.12696 0.12958 0.13164 Alpha virt. eigenvalues -- 0.13985 0.14227 0.14356 0.14608 0.15056 Alpha virt. eigenvalues -- 0.15240 0.15366 0.15510 0.15882 0.16151 Alpha virt. eigenvalues -- 0.16205 0.16382 0.16746 0.17467 0.17481 Alpha virt. eigenvalues -- 0.17914 0.18143 0.18172 0.18509 0.18846 Alpha virt. eigenvalues -- 0.19195 0.19307 0.19449 0.19860 0.20179 Alpha virt. eigenvalues -- 0.20245 0.20377 0.20770 0.21160 0.21192 Alpha virt. eigenvalues -- 0.21270 0.21764 0.21849 0.22125 0.22597 Alpha virt. eigenvalues -- 0.22754 0.23175 0.23470 0.23587 0.23838 Alpha virt. eigenvalues -- 0.24280 0.24608 0.24756 0.24928 0.25169 Alpha virt. eigenvalues -- 0.25694 0.26001 0.26075 0.26496 0.26775 Alpha virt. eigenvalues -- 0.27199 0.27377 0.27647 0.27943 0.28386 Alpha virt. eigenvalues -- 0.28570 0.28891 0.29545 0.29726 0.30349 Alpha virt. eigenvalues -- 0.30445 0.30991 0.31261 0.31714 0.32061 Alpha virt. eigenvalues -- 0.32441 0.32491 0.33005 0.33153 0.33173 Alpha virt. eigenvalues -- 0.33980 0.34521 0.34771 0.35128 0.35401 Alpha virt. eigenvalues -- 0.35766 0.36274 0.36909 0.37178 0.37434 Alpha virt. eigenvalues -- 0.37971 0.38355 0.38986 0.40095 0.40708 Alpha virt. eigenvalues -- 0.41398 0.42508 0.42588 0.43087 0.44857 Alpha virt. eigenvalues -- 0.45728 0.46112 0.46736 0.47263 0.47612 Alpha virt. eigenvalues -- 0.48386 0.49066 0.49809 0.50094 0.50577 Alpha virt. eigenvalues -- 0.50819 0.51642 0.51731 0.52204 0.52402 Alpha virt. eigenvalues -- 0.52453 0.52812 0.53907 0.54131 0.54709 Alpha virt. eigenvalues -- 0.55317 0.55678 0.55739 0.56436 0.56839 Alpha virt. eigenvalues -- 0.57546 0.57716 0.58286 0.58823 0.59186 Alpha virt. eigenvalues -- 0.59455 0.60126 0.60623 0.60999 0.61430 Alpha virt. eigenvalues -- 0.61877 0.62509 0.62617 0.63418 0.64035 Alpha virt. eigenvalues -- 0.64627 0.64776 0.64841 0.65263 0.65480 Alpha virt. eigenvalues -- 0.65831 0.66143 0.66370 0.66869 0.67141 Alpha virt. eigenvalues -- 0.67784 0.68275 0.68490 0.68623 0.69259 Alpha virt. eigenvalues -- 0.69816 0.69999 0.70592 0.71150 0.71475 Alpha virt. eigenvalues -- 0.72264 0.72587 0.73181 0.73367 0.73795 Alpha virt. eigenvalues -- 0.74085 0.75046 0.75620 0.75734 0.76225 Alpha virt. eigenvalues -- 0.76671 0.77344 0.77908 0.78147 0.78167 Alpha virt. eigenvalues -- 0.78496 0.79790 0.80090 0.80416 0.80726 Alpha virt. eigenvalues -- 0.81351 0.81511 0.81619 0.82085 0.82549 Alpha virt. eigenvalues -- 0.82767 0.83094 0.83489 0.84502 0.84931 Alpha virt. eigenvalues -- 0.85214 0.85766 0.86625 0.87249 0.87704 Alpha virt. eigenvalues -- 0.87866 0.89402 0.90488 0.90934 0.91482 Alpha virt. eigenvalues -- 0.92279 0.93522 0.93568 0.95151 0.96423 Alpha virt. eigenvalues -- 0.97385 0.97891 0.98691 0.99413 1.00795 Alpha virt. eigenvalues -- 1.01167 1.02070 1.02397 1.03051 1.03854 Alpha virt. eigenvalues -- 1.04125 1.05161 1.05953 1.07072 1.07522 Alpha virt. eigenvalues -- 1.08463 1.09000 1.09624 1.11221 1.11820 Alpha virt. eigenvalues -- 1.12864 1.13532 1.14089 1.15427 1.16196 Alpha virt. eigenvalues -- 1.16859 1.17829 1.18600 1.19114 1.20326 Alpha virt. eigenvalues -- 1.20764 1.20875 1.21738 1.22447 1.23443 Alpha virt. eigenvalues -- 1.23918 1.24419 1.25011 1.25068 1.25905 Alpha virt. eigenvalues -- 1.26320 1.26659 1.27661 1.27735 1.28083 Alpha virt. eigenvalues -- 1.28755 1.29592 1.30252 1.30956 1.31166 Alpha virt. eigenvalues -- 1.31622 1.33294 1.34270 1.34782 1.34845 Alpha virt. eigenvalues -- 1.35453 1.36249 1.36573 1.37101 1.37549 Alpha virt. eigenvalues -- 1.38282 1.38544 1.38649 1.39509 1.40246 Alpha virt. eigenvalues -- 1.40650 1.41519 1.43417 1.44060 1.44777 Alpha virt. eigenvalues -- 1.45810 1.47745 1.48096 1.48304 1.49551 Alpha virt. eigenvalues -- 1.49969 1.50579 1.51010 1.51351 1.51789 Alpha virt. eigenvalues -- 1.53184 1.54453 1.55365 1.57011 1.57549 Alpha virt. eigenvalues -- 1.57798 1.58076 1.58241 1.59300 1.60341 Alpha virt. eigenvalues -- 1.61456 1.62426 1.63101 1.63389 1.64647 Alpha virt. eigenvalues -- 1.66194 1.66500 1.67228 1.68142 1.69271 Alpha virt. eigenvalues -- 1.70929 1.72493 1.73988 1.76471 1.77927 Alpha virt. eigenvalues -- 1.78751 1.79420 1.80343 1.80718 1.81471 Alpha virt. eigenvalues -- 1.82449 1.82589 1.83597 1.84140 1.85441 Alpha virt. eigenvalues -- 1.86499 1.87619 1.88480 1.89128 1.91377 Alpha virt. eigenvalues -- 1.93356 1.94514 1.95491 1.97616 1.98472 Alpha virt. eigenvalues -- 1.99770 2.01177 2.01308 2.02187 2.03531 Alpha virt. eigenvalues -- 2.04273 2.06343 2.10005 2.13404 2.14488 Alpha virt. eigenvalues -- 2.16793 2.17964 2.18890 2.19435 2.21393 Alpha virt. eigenvalues -- 2.22528 2.23223 2.23583 2.24541 2.25045 Alpha virt. eigenvalues -- 2.26305 2.27326 2.27471 2.28702 2.29323 Alpha virt. eigenvalues -- 2.30765 2.32406 2.33893 2.34509 2.34822 Alpha virt. eigenvalues -- 2.36204 2.37315 2.37725 2.38385 2.39319 Alpha virt. eigenvalues -- 2.41402 2.41821 2.42897 2.44288 2.46215 Alpha virt. eigenvalues -- 2.46915 2.47981 2.50063 2.50849 2.52831 Alpha virt. eigenvalues -- 2.53273 2.54244 2.56941 2.58268 2.61713 Alpha virt. eigenvalues -- 2.62749 2.66428 2.67209 2.67529 2.67748 Alpha virt. eigenvalues -- 2.68429 2.68579 2.69182 2.71825 2.73998 Alpha virt. eigenvalues -- 2.75340 2.75558 2.76304 2.77195 2.77408 Alpha virt. eigenvalues -- 2.78221 2.78602 2.78960 2.80739 2.81071 Alpha virt. eigenvalues -- 2.82344 2.84279 2.85090 2.85565 2.85593 Alpha virt. eigenvalues -- 2.86672 2.86774 2.88478 2.89883 2.91745 Alpha virt. eigenvalues -- 2.92524 2.93761 2.94486 2.95100 2.95730 Alpha virt. eigenvalues -- 2.97424 2.98519 2.98989 2.99454 3.01093 Alpha virt. eigenvalues -- 3.03632 3.04958 3.07783 3.08722 3.09305 Alpha virt. eigenvalues -- 3.11470 3.12501 3.13080 3.13830 3.14167 Alpha virt. eigenvalues -- 3.15442 3.16205 3.18423 3.19570 3.21200 Alpha virt. eigenvalues -- 3.22213 3.23177 3.24296 3.24560 3.26044 Alpha virt. eigenvalues -- 3.27266 3.28809 3.29758 3.30978 3.31278 Alpha virt. eigenvalues -- 3.31830 3.32040 3.33440 3.33689 3.34122 Alpha virt. eigenvalues -- 3.34933 3.35623 3.36220 3.36793 3.37245 Alpha virt. eigenvalues -- 3.37630 3.38655 3.39818 3.40429 3.41361 Alpha virt. eigenvalues -- 3.42119 3.42743 3.43628 3.45654 3.46519 Alpha virt. eigenvalues -- 3.47799 3.48428 3.48656 3.50255 3.51286 Alpha virt. eigenvalues -- 3.51553 3.52563 3.52922 3.53601 3.53962 Alpha virt. eigenvalues -- 3.54822 3.56491 3.56531 3.57822 3.58703 Alpha virt. eigenvalues -- 3.59007 3.59483 3.60132 3.60952 3.61456 Alpha virt. eigenvalues -- 3.62340 3.62585 3.63016 3.63698 3.64688 Alpha virt. eigenvalues -- 3.65805 3.66522 3.67167 3.68136 3.69042 Alpha virt. eigenvalues -- 3.69880 3.70463 3.71461 3.72309 3.73299 Alpha virt. eigenvalues -- 3.75235 3.75296 3.76575 3.76881 3.77724 Alpha virt. eigenvalues -- 3.78237 3.78818 3.79570 3.79969 3.81551 Alpha virt. eigenvalues -- 3.82916 3.83829 3.84467 3.85505 3.85951 Alpha virt. eigenvalues -- 3.87515 3.89201 3.90628 3.91073 3.92293 Alpha virt. eigenvalues -- 3.93410 3.93994 3.94330 3.95333 3.95912 Alpha virt. eigenvalues -- 3.97021 3.97204 3.97971 3.99945 4.00769 Alpha virt. eigenvalues -- 4.01319 4.02516 4.05067 4.05098 4.08505 Alpha virt. eigenvalues -- 4.10373 4.12088 4.14795 4.16721 4.18305 Alpha virt. eigenvalues -- 4.19589 4.22768 4.24068 4.25122 4.27376 Alpha virt. eigenvalues -- 4.28981 4.30187 4.33283 4.35012 4.38519 Alpha virt. eigenvalues -- 4.44971 4.49341 4.50355 4.54805 4.55433 Alpha virt. eigenvalues -- 4.57054 4.61718 4.63882 4.67494 4.68972 Alpha virt. eigenvalues -- 4.84831 4.85273 4.88612 4.94519 5.19783 Alpha virt. eigenvalues -- 5.24158 5.25602 5.30769 5.31396 5.45294 Alpha virt. eigenvalues -- 5.53375 5.55559 5.58078 5.82476 5.87794 Alpha virt. eigenvalues -- 6.93864 6.99545 7.09084 7.09885 7.12166 Alpha virt. eigenvalues -- 7.12769 7.14086 7.16471 7.20159 7.23925 Alpha virt. eigenvalues -- 7.24996 7.37268 7.42483 7.52402 7.56477 Alpha virt. eigenvalues -- 23.71198 23.73976 23.84138 23.90621 23.92318 Alpha virt. eigenvalues -- 23.99915 24.01386 24.01749 24.03445 24.06063 Alpha virt. eigenvalues -- 24.07325 24.09325 24.11749 24.12610 24.13835 Alpha virt. eigenvalues -- 24.14516 24.15791 24.20602 24.23989 50.04404 Alpha virt. eigenvalues -- 50.10441 50.11340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.908648 -0.536201 0.137852 2.427256 -0.820543 0.023004 2 O -0.536201 8.229705 0.163273 -0.268663 0.081543 -0.012562 3 H 0.137852 0.163273 0.532587 0.148838 -0.026563 -0.001154 4 C 2.427256 -0.268663 0.148838 11.171259 -2.019402 1.467733 5 C -0.820543 0.081543 -0.026563 -2.019402 10.802909 -3.845969 6 C 0.023004 -0.012562 -0.001154 1.467733 -3.845969 9.133870 7 C -0.549982 0.033122 -0.002292 -1.377097 1.239091 -0.337623 8 C -1.167748 0.082521 0.028813 0.386784 -0.924360 0.618487 9 C -1.389222 0.106602 -0.026252 -0.314497 0.764691 -0.571531 10 H -0.032856 0.002907 -0.001313 -0.050793 0.031836 -0.005657 11 H -0.000218 0.000120 0.000029 0.016316 -0.006982 0.021259 12 H 0.001020 -0.000011 -0.000002 0.001498 0.019547 -0.059574 13 H 0.001884 0.000031 0.000005 0.017012 0.004497 0.367630 14 H -0.015434 -0.000955 0.000476 -0.032803 0.401124 -0.039207 15 C -4.329247 0.248937 -0.068672 -2.989437 0.690499 -0.087869 16 C -2.293781 0.036031 -0.089056 -1.035056 -0.035177 0.166040 17 C -0.414066 0.060960 -0.023061 -0.294659 0.088046 -0.044998 18 C -0.413428 0.024123 -0.002834 0.019668 0.008821 0.024454 19 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0.015071 0.000378 -0.000111 0.029295 -0.009541 0.002289 36 O 0.049819 -0.000048 0.000037 0.023887 -0.002213 -0.000372 37 H -0.002244 -0.000002 0.000000 -0.001666 0.000411 0.000879 38 H 0.004476 0.000003 -0.000000 0.000833 -0.000106 -0.000043 39 H -0.006441 0.000038 0.000001 -0.008472 0.001968 0.005821 40 H 0.001088 0.000003 0.000000 0.000954 -0.000923 -0.000204 41 H 0.037347 -0.002281 0.000236 0.011777 -0.002463 -0.000810 42 H -0.011721 -0.001757 -0.001178 -0.004951 0.003301 -0.000154 43 H -0.027675 -0.018087 0.003466 0.029099 0.018508 -0.028065 44 H -0.049564 0.014059 -0.000586 -0.052978 -0.030746 0.021666 7 8 9 10 11 12 1 C -0.549982 -1.167748 -1.389222 -0.032856 -0.000218 0.001020 2 O 0.033122 0.082521 0.106602 0.002907 0.000120 -0.000011 3 H -0.002292 0.028813 -0.026252 -0.001313 0.000029 -0.000002 4 C -1.377097 0.386784 -0.314497 -0.050793 0.016316 0.001498 5 C 1.239091 -0.924360 0.764691 0.031836 -0.006982 0.019547 6 C -0.337623 0.618487 -0.571531 -0.005657 0.021259 -0.059574 7 C 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-0.042621 27 C 0.020522 -0.005025 0.068016 -0.022346 0.379001 0.391093 28 C -0.015006 -0.017283 -0.013290 -0.003349 -0.047752 -0.056572 29 C -0.015573 0.055536 -0.030432 0.022234 -0.006306 -0.010469 30 H -0.000023 0.000884 -0.000044 0.000022 -0.000024 0.000115 31 H -0.000065 0.000639 0.000112 -0.000056 0.001336 0.000099 32 H 0.000049 -0.000485 0.000054 -0.000109 0.000029 0.000583 33 O 0.009506 -0.009511 -0.067076 -0.041962 0.008547 -0.002244 34 C -0.017389 -0.054175 0.455090 0.386292 -0.003643 0.008574 35 C 0.409812 0.404047 -0.074883 -0.003448 0.007178 -0.003673 36 O -0.037322 -0.068938 -0.009897 0.009245 -0.001870 0.007863 37 H 0.585965 -0.049121 -0.006815 0.003987 -0.000061 0.000017 38 H -0.049121 0.625539 0.006704 -0.008675 0.000063 0.000086 39 H -0.006815 0.006704 0.634465 -0.056518 -0.000108 -0.000083 40 H 0.003987 -0.008675 -0.056518 0.606418 0.000070 -0.000016 41 H -0.000061 0.000063 -0.000108 0.000070 0.562996 -0.037196 42 H 0.000017 0.000086 -0.000083 -0.000016 -0.037196 0.556951 43 H -0.000142 0.000016 0.000248 0.000118 0.007726 -0.005795 44 H -0.000183 0.000000 -0.000726 0.000009 -0.007250 0.007280 43 44 1 C -0.027675 -0.049564 2 O -0.018087 0.014059 3 H 0.003466 -0.000586 4 C 0.029099 -0.052978 5 C 0.018508 -0.030746 6 C -0.028065 0.021666 7 C 0.001334 -0.002770 8 C -0.001716 -0.001269 9 C -0.008775 -0.004708 10 H -0.000005 0.000079 11 H -0.000000 -0.000001 12 H -0.000001 -0.000001 13 H 0.000047 0.000014 14 H -0.002257 0.000920 15 C -0.041734 0.008876 16 C -0.023205 0.033372 17 C 0.002865 -0.000738 18 C -0.000609 0.001279 19 C 0.001725 0.025073 20 C 0.035990 -0.034892 21 H -0.000379 0.000904 22 H -0.000002 -0.000016 23 H 0.000000 0.000001 24 H -0.000002 -0.000000 25 H -0.000116 -0.000025 26 C 0.486350 0.392244 27 C -0.064007 -0.025736 28 C -0.027227 0.031029 29 C -0.013389 0.017310 30 H -0.000003 -0.000005 31 H -0.000045 0.000030 32 H 0.000023 -0.000037 33 O 0.006084 0.001385 34 C -0.004591 -0.000108 35 C 0.006048 -0.001934 36 O 0.001574 -0.004143 37 H -0.000142 -0.000183 38 H 0.000016 0.000000 39 H 0.000248 -0.000726 40 H 0.000118 0.000009 41 H 0.007726 -0.007250 42 H -0.005795 0.007280 43 H 0.570483 -0.045562 44 H -0.045562 0.573732 Mulliken charges: 1 1 C 1.063616 2 O -0.378815 3 H 0.217158 4 C 0.558371 5 C -0.186876 6 C -0.347654 7 C -0.100367 8 C -0.397837 9 C -0.337422 10 H 0.112472 11 H 0.084318 12 H 0.083410 13 H 0.081742 14 H 0.100648 15 C 0.649362 16 C 0.283283 17 C -0.232386 18 C -0.069459 19 C -0.294417 20 C -0.851406 21 H 0.094390 22 H 0.080957 23 H 0.081011 24 H 0.081758 25 H 0.117447 26 C -0.419824 27 C -0.477301 28 C -0.212443 29 C -0.271009 30 H 0.117417 31 H 0.135828 32 H 0.138967 33 O -0.329518 34 C 0.066001 35 C 0.043995 36 O -0.286374 37 H 0.110899 38 H 0.109186 39 H 0.103598 40 H 0.107339 41 H 0.143243 42 H 0.150292 43 H 0.141684 44 H 0.134715 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.063616 2 O -0.161657 4 C 0.558371 5 C -0.086228 6 C -0.265911 7 C -0.016957 8 C -0.313519 9 C -0.224949 15 C 0.649362 16 C 0.400729 17 C -0.150628 18 C 0.011552 19 C -0.213460 20 C -0.757016 26 C -0.143425 27 C -0.183766 28 C -0.212443 29 C 0.121204 33 O -0.329518 34 C 0.276937 35 C 0.264080 36 O -0.286374 Electronic spatial extent (au): = 7384.5298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0759 Y= -1.6536 Z= 0.9783 Tot= 2.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.4385 YY= -124.0027 ZZ= -130.9144 XY= 2.5682 XZ= -3.2713 YZ= -3.9916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0133 YY= 2.4492 ZZ= -4.4625 XY= 2.5682 XZ= -3.2713 YZ= -3.9916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2843 YYY= 2.5146 ZZZ= -2.2693 XYY= -2.7130 XXY= -35.5332 XXZ= 4.5846 XZZ= -4.9405 YZZ= -2.7501 YYZ= 10.8403 XYZ= 13.0368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5595.8680 YYYY= -3141.0155 ZZZZ= -924.5313 XXXY= -14.6006 XXXZ= -150.1185 YYYX= 87.4775 YYYZ= -52.0668 ZZZX= -10.3794 ZZZY= 14.6901 XXYY= -1425.7050 XXZZ= -1171.0337 YYZZ= -669.0324 XXYZ= -51.2498 YYXZ= 23.3621 ZZXY= 33.0918 N-N= 1.816081034378D+03 E-N=-5.876253169812D+03 KE= 9.591784214602D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C19H22O3\ESSELMAN\01-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C19H22O3 diphenylhydroxyacetal\\0, 1\C\O,1,1.44038799\H,2,0.964388108,1,107.6134396\C,1,1.53967555,2,108. 276844,3,55.1005789,0\C,4,1.394674219,1,123.5457748,2,-133.0585447,0\C ,5,1.394347297,4,120.8586975,1,179.9584002,0\C,6,1.387856518,5,120.338 9053,4,-0.03752265,0\C,7,1.393070697,6,119.3344471,5,0.06551465,0\C,8, 1.387601044,7,120.2291362,6,0.05914544,0\H,9,1.082752312,8,119.8995896 ,7,179.8847015,0\H,8,1.083836818,7,120.0634676,6,179.8271946,0\H,7,1.0 83546843,6,120.3392873,5,-179.9587342,0\H,6,1.083858618,5,119.5347998, 4,-179.9187812,0\H,5,1.081615906,4,120.4986644,1,0.06843377,0\C,1,1.53 3216945,2,106.5884224,3,172.9551805,0\C,15,1.393915743,1,121.6213122,2 ,4.80023627,0\C,16,1.393329334,15,120.5432961,1,179.1531304,0\C,17,1.3 89006985,16,120.464692,15,-0.09576778,0\C,18,1.392156388,17,119.330895 3,16,0.18118009,0\C,19,1.388842205,18,120.18264,17,-0.00803745,0\H,20, 1.083809486,19,119.1930137,18,178.9946215,0\H,19,1.083759746,18,120.13 67639,17,179.6615416,0\H,18,1.08358109,17,120.3870378,16,179.9928495,0 \H,17,1.083986438,16,119.4833975,15,179.9408349,0\H,16,1.080704858,15, 119.3623838,1,-0.8370603,0\C,1,1.546527902,2,108.9084967,3,-67.6422414 7,0\C,26,1.526929007,1,113.7177813,2,-56.59097472,0\C,27,1.527040747,2 6,113.9629057,1,173.2193978,0\C,28,1.52565364,27,111.7887331,26,-178.8 986932,0\H,29,1.090899037,28,110.435862,27,-177.1882944,0\H,29,1.09120 4303,28,110.2968566,27,-56.86024164,0\H,29,1.091028638,28,110.050165,2 7,63.36699548,0\O,28,1.442406653,27,110.6825534,26,-57.83675563,0\C,33 ,1.426271186,28,109.1768216,27,122.1532919,0\C,34,1.524136976,33,103.4 70161,28,16.56076022,0\O,28,1.428864049,27,109.1411196,26,58.0731421,0 \H,35,1.089681239,36,108.2910607,28,155.3502907,0\H,35,1.096329706,36, 111.0692991,28,-84.81800373,0\H,34,1.095791869,35,111.4891526,36,87.30 407027,0\H,34,1.091419234,35,113.4499857,36,-148.9765831,0\H,27,1.0925 15237,26,110.2980637,1,-65.42923443,0\H,27,1.091501056,26,109.9243481, 1,52.22023481,0\H,26,1.094393838,1,107.9501333,2,64.6138661,0\H,26,1.0 90665353,1,109.6924137,2,-178.9554366,0\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-963.2120378\RMSD=4.740e-09\Dipole=0.6831116,0.3030392,-0.438 2833\Quadrupole=1.9003694,0.8855604,-2.7859299,1.6326648,-3.7823168,-1 .8973494\PG=C01 [X(C19H22O3)]\\@ The archive entry for this job was punched. TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 3 hours 4 minutes 6.0 seconds. Elapsed time: 0 days 0 hours 12 minutes 3.5 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 15:27:56 2026.