Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485131/Gau-15246.inp" -scrdir="/scratch/webmo-13362/485131/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15247. 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 2-Jun-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------------------------------------ C19H16O2 Wittig product from 9-anthraldehyde cis ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 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 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 H 10 B14 11 A13 12 D12 0 H 9 B15 8 A14 7 D13 0 C 8 B16 9 A15 10 D14 0 C 17 B17 8 A16 9 D15 0 C 18 B18 17 A17 8 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 17 A21 8 D20 0 H 23 B23 18 A22 17 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 17 B27 8 A26 9 D25 0 H 5 B28 6 A27 7 D26 0 H 4 B29 5 A28 6 D27 0 O 3 B30 4 A29 5 D28 0 C 1 B31 2 A30 3 D29 0 H 32 B32 1 A31 2 D30 0 H 32 B33 1 A32 2 D31 0 H 32 B34 1 A33 2 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.44357 B2 1.35855 B3 1.48251 B4 1.34477 B5 1.48391 B6 1.41586 B7 1.44533 B8 1.43039 B9 1.36806 B10 1.42402 B11 1.43056 B12 1.08381 B13 1.08676 B14 1.08659 B15 1.08747 B16 1.3977 B17 1.39773 B18 1.44316 B19 1.43125 B20 1.37124 B21 1.4236 B22 1.42948 B23 1.08751 B24 1.08654 B25 1.08674 B26 1.08549 B27 1.08817 B28 1.09209 B29 1.08624 B30 1.21412 B31 1.51737 B32 1.09483 B33 1.09551 B34 1.0948 B35 1.09511 B36 1.09511 A1 115.62407 A2 109.57604 A3 125.67524 A4 129.88296 A5 121.60531 A6 119.28079 A7 119.21273 A8 121.11503 A9 119.86032 A10 117.60765 A11 118.80305 A12 119.77249 A13 119.72417 A14 118.16319 A15 121.10425 A16 121.66808 A17 119.26329 A18 117.76145 A19 121.34161 A20 120.66631 A21 121.58111 A22 118.22099 A23 119.68122 A24 119.85567 A25 119.00371 A26 119.1385 A27 114.54301 A28 119.11772 A29 127.06183 A30 107.54292 A31 110.95399 A32 109.85956 A33 110.94518 A34 108.84478 A35 108.83939 D1 -179.0388 D2 177.36009 D3 3.45457 D4 68.26467 D5 175.70097 D6 -179.92257 D7 0.79841 D8 0.22269 D9 -1.36436 D10 -178.681 D11 -179.97137 D12 179.67533 D13 -179.51976 D14 -178.65953 D15 179.051 D16 0.47671 D17 179.36423 D18 1.04438 D19 -0.68341 D20 -179.51091 D21 -0.16856 D22 -179.66619 D23 179.90536 D24 -177.85135 D25 -0.54358 D26 -113.29987 D27 -179.72351 D28 -1.8831 D29 -179.83801 D30 60.23061 D31 -179.99737 D32 -60.23066 D33 -58.1821 D34 58.53999 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 1.443573 3 6 0 1.224936 0.000000 2.031097 4 6 0 1.068821 -0.023432 3.505180 5 6 0 2.071747 -0.080002 4.399237 6 6 0 3.539946 -0.063691 4.184481 7 6 0 4.207501 1.090806 3.708919 8 6 0 5.649182 1.081989 3.606630 9 6 0 6.322209 2.249705 3.127586 10 6 0 5.625696 3.375253 2.781746 11 6 0 4.206882 3.395879 2.901673 12 6 0 3.524633 2.294930 3.347968 13 1 0 2.445143 2.330097 3.437967 14 1 0 3.661477 4.297255 2.635022 15 1 0 6.148741 4.256648 2.420842 16 1 0 7.406540 2.221619 3.049964 17 6 0 6.362981 -0.058202 3.986119 18 6 0 5.718786 -1.198583 4.474175 19 6 0 4.279547 -1.204798 4.580294 20 6 0 3.652383 -2.394076 5.070956 21 6 0 4.390872 -3.485726 5.449414 22 6 0 5.810966 -3.471386 5.350526 23 6 0 6.451407 -2.359984 4.871442 24 1 0 7.535096 -2.339698 4.782684 25 1 0 6.380008 -4.347279 5.649811 26 1 0 3.889619 -4.375873 5.820075 27 1 0 2.569000 -2.433539 5.125770 28 1 0 7.448153 -0.055200 3.905492 29 1 0 1.767088 -0.175614 5.443601 30 1 0 0.042440 -0.043578 3.860233 31 8 0 2.265432 0.004215 1.405457 32 6 0 -1.446790 0.004090 -0.457365 33 1 0 -1.970615 0.893073 -0.091344 34 1 0 -1.491073 0.004168 -1.551978 35 1 0 -1.975478 -0.881944 -0.091280 36 1 0 0.546417 0.880666 -0.353727 37 1 0 0.540921 -0.884087 -0.353628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443573 0.000000 3 C 2.371882 1.358548 0.000000 4 C 3.664589 2.322315 1.482512 0.000000 5 C 4.863314 3.610330 2.516262 1.344767 0.000000 6 C 5.481346 4.477482 3.162339 2.563110 1.483912 7 C 5.713930 4.901501 3.591745 3.336817 2.531556 8 C 6.789090 6.145142 4.819435 4.712956 3.844020 9 C 7.403599 6.918626 5.678525 5.736533 5.011093 10 C 7.125932 6.695633 5.596651 5.730579 5.213984 11 C 6.135924 5.599634 4.602380 4.680100 4.345486 12 C 5.375745 4.616975 3.505633 3.380907 2.975962 13 H 4.819511 3.922458 2.982874 2.727247 2.621457 14 H 6.230261 5.769953 4.976731 5.113451 4.979967 15 H 7.860442 7.541957 6.520338 6.730562 6.272357 16 H 8.312323 7.897653 6.647249 6.739004 5.964731 17 C 7.508665 6.852405 5.497727 5.316074 4.311129 18 C 7.359304 6.582223 5.253563 4.893067 3.815460 19 C 6.383193 5.441055 4.156993 3.586120 2.484417 20 C 6.692241 5.677095 4.567804 3.840104 2.881762 21 C 7.818322 6.890342 5.818791 5.177215 4.252078 22 C 8.628208 7.815505 6.640843 6.146676 5.136944 23 C 8.421468 7.677269 6.399460 6.024814 4.960113 24 H 9.226371 8.567468 7.270731 6.986402 5.924647 25 H 9.566802 8.791801 7.653018 7.176615 6.191502 26 H 8.255342 7.309662 6.372217 5.679734 4.876263 27 H 6.228595 5.106902 4.160003 3.268863 2.512817 28 H 8.410166 7.844684 6.499603 6.391959 5.399087 29 H 5.725927 4.376490 3.459762 2.065966 1.092087 30 H 3.860712 2.417425 2.178517 1.086244 2.099985 31 O 2.665991 2.265757 1.214115 2.416916 3.001221 32 C 1.517367 2.388888 3.651107 4.693700 5.997813 33 H 2.165467 2.652711 3.938767 4.797201 6.119877 34 H 2.152197 3.346139 4.496126 5.668215 6.936694 35 H 2.165334 2.652567 3.940172 4.789501 6.098187 36 H 1.095111 2.074713 2.631225 3.997682 5.083324 37 H 1.095106 2.074641 2.633705 3.988710 5.057638 6 7 8 9 10 6 C 0.000000 7 C 1.415857 0.000000 8 C 2.468880 1.445332 0.000000 9 C 3.769590 2.480521 1.430388 0.000000 10 C 4.259619 2.844228 2.437222 1.368062 0.000000 11 C 3.749536 2.442336 2.816253 2.416476 1.424023 12 C 2.502614 1.430562 2.460048 2.806607 2.429439 13 H 2.736073 2.171442 3.442686 3.890301 3.411584 14 H 4.629626 3.425305 3.902939 3.393313 2.174804 15 H 5.346172 3.930663 3.425509 2.134806 1.086593 16 H 4.632529 3.456417 2.167244 1.087469 2.138742 17 C 2.830000 2.458283 1.397697 2.462758 3.712509 18 C 2.473711 2.847965 2.441001 3.750748 4.877803 19 C 1.416264 2.456478 2.837837 4.268070 5.101350 20 C 2.495832 3.782552 4.267843 5.698189 6.513034 21 C 3.746259 4.899754 5.083622 6.481984 7.464200 22 C 4.257884 5.106816 4.878583 6.159035 7.315014 23 C 3.771138 4.277210 3.753730 4.930208 6.159673 24 H 4.636731 4.898389 4.080161 5.027232 6.349034 25 H 5.344368 6.169248 5.846849 7.062942 8.272381 26 H 4.625187 5.868782 6.146841 7.554156 8.504432 27 H 2.728543 4.136806 4.914696 6.325511 6.969929 28 H 3.918161 3.442935 2.149143 2.680573 4.043781 29 H 2.177369 3.250931 4.475117 5.656432 5.880731 30 H 3.512562 4.319427 5.724226 6.725430 6.635081 31 O 3.058099 3.202850 4.178100 4.946249 4.954740 32 C 6.813139 7.107030 8.248075 8.846016 8.478009 33 H 7.040196 7.256047 8.471836 8.998494 8.492339 34 H 7.630381 7.831447 8.874467 9.380198 8.988536 35 H 7.026490 7.520803 8.698678 9.435037 9.173650 36 H 5.518002 5.472913 6.462443 6.881393 6.469407 37 H 5.501057 5.817929 6.755992 7.440617 7.336722 11 12 13 14 15 11 C 0.000000 12 C 1.369938 0.000000 13 H 2.127729 1.083807 0.000000 14 H 1.086761 2.129865 2.448245 0.000000 15 H 2.177829 3.404973 4.296834 2.496799 0.000000 16 H 3.411552 3.894019 4.977729 4.301853 2.473700 17 C 4.213723 3.741749 4.621028 5.300339 4.594989 18 C 5.086029 4.276363 4.923621 6.149735 5.844705 19 C 4.897885 3.786373 4.143119 5.868448 6.163158 20 C 6.207804 4.997177 5.142167 7.120938 7.582020 21 C 7.340390 6.211476 6.454113 8.308286 8.497453 22 C 7.465205 6.518279 6.974514 8.505648 8.271617 23 C 6.484430 5.705716 6.332603 7.556726 7.062355 24 H 6.892899 6.294601 7.037249 7.979131 7.142273 25 H 8.498896 7.587528 8.059948 9.550253 9.192784 26 H 8.307698 7.123492 7.261610 9.242281 9.548761 27 H 6.450688 5.141229 5.055319 7.259540 8.055420 28 H 4.839776 4.607380 5.562224 5.907358 4.741802 29 H 5.016927 3.685679 3.280383 5.611006 6.926825 30 H 5.485552 4.225719 3.403765 5.782854 7.605965 31 O 4.184647 3.256733 3.094046 4.678778 5.847587 32 C 7.399417 6.666600 5.977546 7.354489 9.168447 33 H 7.306413 6.632634 5.832666 7.123341 9.140496 34 H 7.987828 7.376609 6.767813 7.906347 9.603834 35 H 8.091916 7.223031 6.504973 8.126013 9.935734 36 H 5.506626 4.957061 4.481400 5.505387 7.105035 37 H 6.508023 5.719309 5.322897 6.746569 8.097684 16 17 18 19 20 16 H 0.000000 17 C 2.676376 0.000000 18 C 4.071201 1.397732 0.000000 19 C 4.884704 2.451209 1.443159 0.000000 20 C 6.283530 3.739053 2.460767 1.431246 0.000000 21 C 6.886611 4.216439 2.818771 2.443439 1.371239 22 C 6.344191 3.717008 2.437647 2.841817 2.428629 23 C 5.022066 2.467755 1.429478 2.477135 2.806333 24 H 4.881031 2.685813 2.167095 3.453630 3.893779 25 H 7.138865 4.600472 3.425437 3.928230 3.404411 26 H 7.973027 5.303130 3.905441 3.427071 2.131896 27 H 7.027181 4.619017 3.445409 2.175619 1.085486 28 H 2.432604 1.088168 2.149753 3.437587 4.608310 29 H 6.578727 4.822890 4.195493 2.849029 2.935093 30 H 7.747105 6.321811 5.825107 4.451965 4.474637 31 O 5.835433 4.842893 4.773825 3.949426 4.594705 32 C 9.777538 8.985597 8.781344 7.722069 7.893991 33 H 9.978171 9.326278 9.184002 8.080210 8.311005 34 H 10.259751 9.610440 9.473289 8.506845 8.721810 35 H 10.369271 9.318456 8.952393 7.813653 7.785116 36 H 7.774610 7.317660 7.374640 6.529164 7.056780 37 H 8.268409 7.308342 7.086387 6.198691 6.433302 21 22 23 24 25 21 C 0.000000 22 C 1.423605 0.000000 23 C 2.418089 1.369271 0.000000 24 H 3.412338 2.139108 1.087506 0.000000 25 H 2.176946 1.086540 2.135486 2.473159 0.000000 26 H 1.086741 2.174890 3.395066 4.302521 2.496366 27 H 2.128629 3.411449 3.891424 4.978817 4.296603 28 H 4.847595 4.054483 2.690463 2.448665 4.754527 29 H 4.223874 5.217635 5.200161 6.195965 6.222888 30 H 5.769120 6.873626 6.889350 7.890689 7.866969 31 O 5.748980 6.341465 5.926624 6.683483 7.340284 32 C 9.008172 9.923989 9.816647 10.659537 10.839316 33 H 9.504863 10.450620 10.302528 11.160892 11.408552 34 H 9.787550 10.632206 10.484871 11.273569 11.521925 35 H 8.832292 9.846175 9.890682 10.785711 10.713674 36 H 8.217157 8.899120 8.524852 9.251761 9.869380 37 H 7.434107 8.185650 8.025801 8.798806 9.062556 26 27 28 29 30 26 H 0.000000 27 H 2.449235 0.000000 28 H 5.915827 5.563426 0.000000 29 H 4.721127 2.417086 5.886831 0.000000 30 H 6.116416 3.700947 7.405861 2.344974 0.000000 31 O 6.427442 4.458198 5.754503 4.072750 3.312085 32 C 9.331002 7.296575 9.907474 6.721809 4.567464 33 H 9.851346 7.674161 10.275559 6.763738 4.532623 34 H 10.123427 8.186509 10.473646 7.719201 5.625475 35 H 9.030560 7.090651 10.269494 6.718676 4.515452 36 H 8.770635 6.715630 8.163991 6.017872 4.343464 37 H 7.843530 6.044643 8.157022 5.967687 4.325686 31 32 33 34 35 31 O 0.000000 32 C 4.153396 0.000000 33 H 4.579801 1.094830 0.000000 34 H 4.780978 1.095509 1.775827 0.000000 35 H 4.583756 1.094800 1.775024 1.775805 0.000000 36 H 2.611112 2.179909 2.530702 2.520996 3.087981 37 H 2.618664 2.179591 3.087864 2.520722 2.530038 36 37 36 H 0.000000 37 H 1.764762 0.000000 Stoichiometry C19H16O2 Framework group C1[X(C19H16O2)] Deg. of freedom 105 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 -4.531962 -0.580700 -1.041145 2 8 0 -3.745065 -0.863208 0.135667 3 6 0 -2.429773 -0.532520 0.056263 4 6 0 -1.748200 -0.899137 1.320736 5 6 0 -0.434425 -0.760728 1.572206 6 6 0 0.637764 -0.169673 0.733719 7 6 0 0.681365 1.217642 0.454244 8 6 0 1.798531 1.754155 -0.289449 9 6 0 1.841937 3.156181 -0.569535 10 6 0 0.854205 3.995461 -0.131826 11 6 0 -0.237220 3.474569 0.620042 12 6 0 -0.319816 2.136400 0.901489 13 1 0 -1.154934 1.758063 1.479482 14 1 0 -1.012549 4.149180 0.973332 15 1 0 0.899558 5.059053 -0.349538 16 1 0 2.686266 3.540306 -1.137114 17 6 0 2.821684 0.901245 -0.712839 18 6 0 2.800942 -0.467161 -0.428782 19 6 0 1.690965 -1.017225 0.311549 20 6 0 1.695618 -2.424474 0.572496 21 6 0 2.728199 -3.223994 0.154355 22 6 0 3.824880 -2.674912 -0.568452 23 6 0 3.853474 -1.336017 -0.853837 24 1 0 4.681178 -0.905897 -1.412919 25 1 0 4.631913 -3.324103 -0.896808 26 1 0 2.707681 -4.289538 0.366961 27 1 0 0.853637 -2.865305 1.096915 28 1 0 3.658610 1.314575 -1.272144 29 1 0 -0.092787 -1.163026 2.528289 30 1 0 -2.384223 -1.360394 2.070831 31 8 0 -1.926478 -0.027681 -0.926543 32 6 0 -5.957367 -1.013852 -0.753046 33 1 0 -6.367724 -0.466490 0.101738 34 1 0 -6.590032 -0.815676 -1.625170 35 1 0 -6.003517 -2.084737 -0.530196 36 1 0 -4.463560 0.489328 -1.263920 37 1 0 -4.101978 -1.119809 -1.891870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4144574 0.2220900 0.1600341 Standard basis: 6-31G(d) (6D, 7F) There are 347 symmetry adapted cartesian basis functions of A symmetry. There are 347 symmetry adapted basis functions of A symmetry. 347 basis functions, 652 primitive gaussians, 347 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1531.8004472831 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 347 RedAO= T EigKep= 1.91D-04 NBF= 347 NBsUse= 347 1.00D-06 EigRej= -1.00D+00 NBFU= 347 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -884.114828051 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 347 NBasis= 347 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 347 NOA= 73 NOB= 73 NVA= 274 NVB= 274 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= 37 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= 6.67D-13 3.33D-08 XBig12= 7.13D+01 2.68D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-13 3.33D-08 XBig12= 2.39D-01 1.88D-01. 3 vectors produced by pass 2 Test12= 6.67D-13 3.33D-08 XBig12= 1.00D-03 1.40D-02. 3 vectors produced by pass 3 Test12= 6.67D-13 3.33D-08 XBig12= 3.80D-06 7.01D-04. 3 vectors produced by pass 4 Test12= 6.67D-13 3.33D-08 XBig12= 1.41D-08 3.67D-05. 3 vectors produced by pass 5 Test12= 6.67D-13 3.33D-08 XBig12= 5.40D-11 1.70D-06. 2 vectors produced by pass 6 Test12= 6.67D-13 3.33D-08 XBig12= 1.35D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 130.3217 Anisotropy = 52.6437 XX= 133.7841 YX= -5.8523 ZX= 28.2943 XY= -2.1483 YY= 112.6992 ZY= -6.9398 XZ= 20.2666 YZ= -8.8320 ZZ= 144.4818 Eigenvalues: 110.4356 115.1120 165.4175 2 O Isotropic = 123.3393 Anisotropy = 164.3199 XX= 226.8566 YX= -2.9131 ZX= 31.3065 XY= 46.4459 YY= 153.9538 ZY= 89.6487 XZ= -75.8617 YZ= 56.1159 ZZ= -10.7926 Eigenvalues: -41.4512 178.5831 232.8859 3 C Isotropic = 34.5803 Anisotropy = 76.9146 XX= -25.0859 YX= -0.2784 ZX= -63.8125 XY= -9.3963 YY= 83.9096 ZY= -0.3064 XZ= -31.7820 YZ= 8.0254 ZZ= 44.9173 Eigenvalues: -49.3765 67.2608 85.8567 4 C Isotropic = 69.7931 Anisotropy = 113.3811 XX= 82.7606 YX= -18.4645 ZX= 11.8096 XY= -17.5264 YY= 117.3612 ZY= 56.8608 XZ= 10.3292 YZ= 60.2338 ZZ= 9.2575 Eigenvalues: -19.3501 83.3489 145.3805 5 C Isotropic = 50.0813 Anisotropy = 161.1393 XX= 50.2778 YX= -15.9615 ZX= -14.4332 XY= -17.5479 YY= 115.4452 ZY= 80.3359 XZ= -7.5930 YZ= 80.8886 ZZ= -15.4789 Eigenvalues: -53.9345 46.6710 157.5075 6 C Isotropic = 63.7192 Anisotropy = 133.5810 XX= 41.1234 YX= -0.4188 ZX= 64.6662 XY= -3.7849 YY= 41.4082 ZY= 28.5835 XZ= 63.1659 YZ= 31.8333 ZZ= 108.6261 Eigenvalues: -4.6145 42.9990 152.7732 7 C Isotropic = 66.2855 Anisotropy = 193.2121 XX= 49.7497 YX= 12.2311 ZX= 84.0294 XY= 12.2681 YY= 9.8917 ZY= 23.9693 XZ= 85.5367 YZ= 30.5223 ZZ= 139.2150 Eigenvalues: -2.9279 6.6908 195.0935 8 C Isotropic = 65.2885 Anisotropy = 196.2605 XX= 50.5532 YX= 5.4865 ZX= 83.2048 XY= 8.3802 YY= 3.5476 ZY= 31.0101 XZ= 84.1556 YZ= 30.4175 ZZ= 141.7647 Eigenvalues: -9.7872 9.5238 196.1289 9 C Isotropic = 66.5720 Anisotropy = 141.2298 XX= 49.1410 YX= -22.5033 ZX= 70.3774 XY= -26.4303 YY= 38.1552 ZY= 37.5245 XZ= 70.7863 YZ= 34.8471 ZZ= 112.4198 Eigenvalues: -23.4919 62.4827 160.7252 10 C Isotropic = 70.8009 Anisotropy = 159.6921 XX= 86.6889 YX= -8.0542 ZX= 55.8387 XY= -5.3778 YY= -11.1148 ZY= 37.1731 XZ= 55.8023 YZ= 38.4312 ZZ= 136.8286 Eigenvalues: -24.2704 59.4108 177.2623 11 C Isotropic = 70.0662 Anisotropy = 159.3134 XX= 39.2226 YX= 40.5522 ZX= 76.2720 XY= 42.0073 YY= 43.0283 ZY= -1.5620 XZ= 79.6970 YZ= -1.7065 ZZ= 127.9476 Eigenvalues: -25.9840 59.9075 176.2751 12 C Isotropic = 68.4585 Anisotropy = 157.1417 XX= 30.4232 YX= 1.9286 ZX= 87.1963 XY= 1.7006 YY= 58.2569 ZY= 19.9860 XZ= 85.1651 YZ= 23.3711 ZZ= 116.6955 Eigenvalues: -24.0216 56.1776 173.2196 13 H Isotropic = 24.1079 Anisotropy = 10.3970 XX= 22.3452 YX= -0.7272 ZX= -1.9281 XY= -0.2660 YY= 31.0109 ZY= -0.0493 XZ= -1.9932 YZ= -0.1494 ZZ= 18.9677 Eigenvalues: 18.0619 23.2226 31.0393 14 H Isotropic = 24.8023 Anisotropy = 6.3271 XX= 24.3291 YX= 0.7818 ZX= -2.5262 XY= 0.6095 YY= 28.4199 ZY= -1.3901 XZ= -2.5630 YZ= -1.3047 ZZ= 21.6579 Eigenvalues: 20.0420 25.3446 29.0204 15 H Isotropic = 24.7879 Anisotropy = 4.9887 XX= 26.0915 YX= -1.2195 ZX= -3.1507 XY= -0.7819 YY= 26.1731 ZY= -0.5234 XZ= -3.1742 YZ= -0.1203 ZZ= 22.0992 Eigenvalues: 20.2555 25.9945 28.1137 16 H Isotropic = 24.3383 Anisotropy = 7.2629 XX= 24.3370 YX= -2.0176 ZX= -2.7798 XY= -2.0559 YY= 28.2677 ZY= -0.5305 XZ= -2.5984 YZ= -0.4552 ZZ= 20.4100 Eigenvalues: 18.8391 24.9954 29.1802 17 C Isotropic = 66.2202 Anisotropy = 126.3733 XX= 39.1089 YX= -13.5429 ZX= 66.5584 XY= -12.4965 YY= 50.8758 ZY= 26.6736 XZ= 64.3294 YZ= 24.7893 ZZ= 108.6760 Eigenvalues: -10.2204 58.4121 150.4691 18 C Isotropic = 65.9401 Anisotropy = 195.8681 XX= 41.2206 YX= 15.4656 ZX= 85.5147 XY= 15.7544 YY= 14.8974 ZY= 27.4502 XZ= 87.5281 YZ= 24.1678 ZZ= 141.7023 Eigenvalues: -8.6114 9.9129 196.5188 19 C Isotropic = 67.1720 Anisotropy = 188.9546 XX= 50.5128 YX= 16.3228 ZX= 79.6198 XY= 8.1298 YY= 10.0755 ZY= 28.9823 XZ= 78.8333 YZ= 34.7295 ZZ= 140.9276 Eigenvalues: -1.1574 9.5316 193.1417 20 C Isotropic = 69.8815 Anisotropy = 152.4573 XX= 51.8307 YX= -32.7691 ZX= 70.3144 XY= -24.0371 YY= 30.9215 ZY= 38.4739 XZ= 72.2809 YZ= 29.3415 ZZ= 126.8924 Eigenvalues: -23.8218 61.9466 171.5198 21 C Isotropic = 70.5242 Anisotropy = 158.6448 XX= 85.3085 YX= -0.1370 ZX= 51.0995 XY= -3.5222 YY= -11.9572 ZY= 37.4870 XZ= 53.6360 YZ= 41.8513 ZZ= 138.2212 Eigenvalues: -23.9783 59.2634 176.2874 22 C Isotropic = 71.1770 Anisotropy = 159.2745 XX= 32.1412 YX= 41.6401 ZX= 74.0187 XY= 38.6784 YY= 47.0459 ZY= 3.7942 XZ= 74.8702 YZ= 3.1376 ZZ= 134.3438 Eigenvalues: -23.8514 60.0223 177.3600 23 C Isotropic = 66.2684 Anisotropy = 142.8045 XX= 25.3169 YX= -6.9117 ZX= 79.2046 XY= -2.5913 YY= 61.5857 ZY= 21.4630 XZ= 78.5920 YZ= 23.2264 ZZ= 111.9028 Eigenvalues: -24.2262 61.5601 161.4714 24 H Isotropic = 24.3241 Anisotropy = 7.3974 XX= 24.2011 YX= -2.1223 ZX= -2.6036 XY= -2.0643 YY= 28.3774 ZY= -0.7431 XZ= -2.5536 YZ= -0.8073 ZZ= 20.3939 Eigenvalues: 18.8026 24.9141 29.2557 25 H Isotropic = 24.7788 Anisotropy = 5.0990 XX= 24.7905 YX= 0.2506 ZX= -2.5999 XY= -0.2145 YY= 27.6357 ZY= -1.3922 XZ= -2.5055 YZ= -1.6507 ZZ= 21.9104 Eigenvalues: 20.1879 25.9705 28.1782 26 H Isotropic = 24.7544 Anisotropy = 6.0479 XX= 26.5845 YX= -1.5463 ZX= -3.3302 XY= -1.5063 YY= 25.8861 ZY= -0.4912 XZ= -3.2751 YZ= -0.2104 ZZ= 21.7926 Eigenvalues: 19.9333 25.5436 28.7864 27 H Isotropic = 24.2877 Anisotropy = 10.5504 XX= 25.2695 YX= -3.3192 ZX= -3.2059 XY= -4.3565 YY= 28.4356 ZY= -0.4456 XZ= -3.2645 YZ= 0.6845 ZZ= 19.1578 Eigenvalues: 17.5539 23.9878 31.3213 28 H Isotropic = 24.0262 Anisotropy = 8.8922 XX= 23.9456 YX= -2.5727 ZX= -3.2688 XY= -2.5309 YY= 28.8378 ZY= -0.7864 XZ= -3.2250 YZ= -0.8894 ZZ= 19.2951 Eigenvalues: 17.2979 24.8263 29.9543 29 H Isotropic = 24.4215 Anisotropy = 5.5144 XX= 26.0829 YX= -1.0923 ZX= -1.6265 XY= -0.3067 YY= 24.2552 ZY= -0.0229 XZ= -4.8283 YZ= -2.0628 ZZ= 22.9264 Eigenvalues: 20.4933 24.6734 28.0978 30 H Isotropic = 25.9051 Anisotropy = 6.0277 XX= 29.5872 YX= 0.0909 ZX= 0.9901 XY= 0.3487 YY= 24.7146 ZY= -0.6207 XZ= 1.9562 YZ= -0.2123 ZZ= 23.4136 Eigenvalues: 22.9619 24.8299 29.9236 31 O Isotropic = -64.2184 Anisotropy = 588.0955 XX= -200.6288 YX= -114.5541 ZX= -19.0771 XY= -132.9779 YY= 205.0207 ZY= 232.7356 XZ= 31.2145 YZ= 213.9490 ZZ= -197.0472 Eigenvalues: -325.9896 -194.5109 327.8453 32 C Isotropic = 175.2378 Anisotropy = 20.0443 XX= 187.3352 YX= 4.2326 ZX= 3.0096 XY= 6.4847 YY= 165.8314 ZY= -3.1261 XZ= -1.8035 YZ= -4.2000 ZZ= 172.5468 Eigenvalues: 163.1152 173.9975 188.6007 33 H Isotropic = 30.8472 Anisotropy = 7.4238 XX= 32.5385 YX= -1.4027 ZX= -3.5929 XY= -1.1580 YY= 28.9132 ZY= 2.0791 XZ= -2.2662 YZ= 2.8902 ZZ= 31.0901 Eigenvalues: 27.2089 29.5364 35.7964 34 H Isotropic = 31.2672 Anisotropy = 9.4010 XX= 34.1248 YX= -0.1842 ZX= 4.3150 XY= 0.0765 YY= 27.7756 ZY= -0.8549 XZ= 4.3812 YZ= -0.8674 ZZ= 31.9011 Eigenvalues: 27.3782 28.8888 37.5345 35 H Isotropic = 30.8733 Anisotropy = 7.8861 XX= 30.5397 YX= 2.8171 ZX= -0.6467 XY= 2.1147 YY= 34.8459 ZY= -1.2192 XZ= 0.5835 YZ= -1.4022 ZZ= 27.2343 Eigenvalues: 26.9652 29.5240 36.1307 36 H Isotropic = 28.2924 Anisotropy = 5.2423 XX= 30.0106 YX= -0.1095 ZX= 2.1696 XY= 0.8827 YY= 29.3545 ZY= -2.7807 XZ= 2.7192 YZ= -3.5136 ZZ= 25.5121 Eigenvalues: 22.9709 30.1190 31.7872 37 H Isotropic = 28.3862 Anisotropy = 5.5838 XX= 29.9872 YX= 0.5687 ZX= 0.9410 XY= 0.7119 YY= 24.3928 ZY= 2.1007 XZ= 0.8197 YZ= 2.7561 ZZ= 30.7785 Eigenvalues: 23.5574 29.4924 32.1087 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18365 -19.12656 -10.30821 -10.23950 -10.21519 Alpha occ. eigenvalues -- -10.20250 -10.20238 -10.19860 -10.19840 -10.19606 Alpha occ. eigenvalues -- -10.19517 -10.19046 -10.18989 -10.18915 -10.18873 Alpha occ. eigenvalues -- -10.18837 -10.18709 -10.18647 -10.18619 -10.18434 Alpha occ. eigenvalues -- -10.18355 -1.09167 -1.00429 -0.87941 -0.84451 Alpha occ. eigenvalues -- -0.81675 -0.79381 -0.77933 -0.75666 -0.74675 Alpha occ. eigenvalues -- -0.73427 -0.70289 -0.66570 -0.64024 -0.61568 Alpha occ. eigenvalues -- -0.61127 -0.58667 -0.57994 -0.54743 -0.53502 Alpha occ. eigenvalues -- -0.51963 -0.50875 -0.48674 -0.48416 -0.46342 Alpha occ. eigenvalues -- -0.46072 -0.45828 -0.44776 -0.43984 -0.42809 Alpha occ. eigenvalues -- -0.42380 -0.41451 -0.40735 -0.40250 -0.39553 Alpha occ. eigenvalues -- -0.39182 -0.38638 -0.38060 -0.37415 -0.36145 Alpha occ. eigenvalues -- -0.35556 -0.34692 -0.34325 -0.33362 -0.32179 Alpha occ. eigenvalues -- -0.30033 -0.29659 -0.29296 -0.27244 -0.26199 Alpha occ. eigenvalues -- -0.24990 -0.23557 -0.18901 Alpha virt. eigenvalues -- -0.06569 -0.03928 -0.00869 0.01093 0.04637 Alpha virt. eigenvalues -- 0.06794 0.09113 0.10050 0.10378 0.10754 Alpha virt. eigenvalues -- 0.11243 0.12449 0.13591 0.15059 0.15252 Alpha virt. eigenvalues -- 0.15700 0.15920 0.16572 0.16767 0.17434 Alpha virt. eigenvalues -- 0.17517 0.18905 0.19552 0.19661 0.19819 Alpha virt. eigenvalues -- 0.21871 0.22824 0.23756 0.25218 0.26592 Alpha virt. eigenvalues -- 0.27231 0.28799 0.30293 0.31106 0.32282 Alpha virt. eigenvalues -- 0.32598 0.33072 0.34556 0.36866 0.37828 Alpha virt. eigenvalues -- 0.42504 0.43661 0.46526 0.47593 0.49508 Alpha virt. eigenvalues -- 0.49589 0.50508 0.51180 0.52270 0.52449 Alpha virt. eigenvalues -- 0.53463 0.53719 0.54105 0.54639 0.55409 Alpha virt. eigenvalues -- 0.55608 0.55916 0.56697 0.56865 0.57483 Alpha virt. eigenvalues -- 0.58165 0.59205 0.59554 0.59875 0.60555 Alpha virt. eigenvalues -- 0.60864 0.61200 0.62087 0.62287 0.62760 Alpha virt. eigenvalues -- 0.62992 0.63274 0.64039 0.64481 0.65246 Alpha virt. eigenvalues -- 0.66080 0.67244 0.67562 0.68802 0.70760 Alpha virt. eigenvalues -- 0.71101 0.74034 0.74513 0.76847 0.77086 Alpha virt. eigenvalues -- 0.79642 0.80500 0.81608 0.82459 0.83372 Alpha virt. eigenvalues -- 0.83933 0.84419 0.84673 0.85184 0.85767 Alpha virt. eigenvalues -- 0.86001 0.86109 0.87249 0.88138 0.89022 Alpha virt. eigenvalues -- 0.90477 0.90668 0.91419 0.92291 0.92993 Alpha virt. eigenvalues -- 0.93456 0.93643 0.95205 0.95742 0.97400 Alpha virt. eigenvalues -- 0.97677 0.98044 0.99398 1.01967 1.02590 Alpha virt. eigenvalues -- 1.04025 1.05411 1.06772 1.07013 1.08806 Alpha virt. eigenvalues -- 1.10211 1.11589 1.12347 1.15193 1.17261 Alpha virt. eigenvalues -- 1.18878 1.19505 1.20222 1.22076 1.22941 Alpha virt. eigenvalues -- 1.25500 1.26025 1.26914 1.27094 1.29845 Alpha virt. eigenvalues -- 1.32276 1.34220 1.36615 1.37960 1.38976 Alpha virt. eigenvalues -- 1.40709 1.40962 1.41918 1.43479 1.44448 Alpha virt. eigenvalues -- 1.45443 1.46625 1.46980 1.49111 1.49617 Alpha virt. eigenvalues -- 1.50256 1.50653 1.50827 1.52158 1.53711 Alpha virt. eigenvalues -- 1.54651 1.56641 1.58025 1.60929 1.65984 Alpha virt. eigenvalues -- 1.69091 1.71247 1.73747 1.75518 1.77118 Alpha virt. eigenvalues -- 1.78440 1.80018 1.80877 1.82802 1.84595 Alpha virt. eigenvalues -- 1.85703 1.86841 1.88431 1.89433 1.89601 Alpha virt. eigenvalues -- 1.91354 1.91621 1.92641 1.93046 1.93678 Alpha virt. eigenvalues -- 1.94178 1.95384 1.96484 1.97146 1.98281 Alpha virt. eigenvalues -- 1.99638 2.00416 2.01090 2.03394 2.03566 Alpha virt. eigenvalues -- 2.04544 2.06410 2.07410 2.10632 2.11860 Alpha virt. eigenvalues -- 2.14082 2.14605 2.15990 2.18560 2.19212 Alpha virt. eigenvalues -- 2.20716 2.21845 2.23318 2.23826 2.26027 Alpha virt. eigenvalues -- 2.27477 2.28099 2.29338 2.31425 2.32383 Alpha virt. eigenvalues -- 2.32752 2.33264 2.34000 2.35288 2.36448 Alpha virt. eigenvalues -- 2.39105 2.39623 2.42457 2.44347 2.47480 Alpha virt. eigenvalues -- 2.50486 2.52677 2.58131 2.60164 2.61043 Alpha virt. eigenvalues -- 2.64799 2.65815 2.66159 2.66512 2.66889 Alpha virt. eigenvalues -- 2.67790 2.68380 2.68836 2.72367 2.73829 Alpha virt. eigenvalues -- 2.74991 2.75552 2.81933 2.83517 2.85445 Alpha virt. eigenvalues -- 2.86169 2.89443 2.94188 2.95077 2.97449 Alpha virt. eigenvalues -- 2.98270 3.11436 3.13753 3.16691 3.25282 Alpha virt. eigenvalues -- 3.31309 3.45163 3.50072 3.98382 4.08278 Alpha virt. eigenvalues -- 4.09120 4.10239 4.11694 4.12571 4.13248 Alpha virt. eigenvalues -- 4.15200 4.17929 4.19693 4.26990 4.33230 Alpha virt. eigenvalues -- 4.34909 4.35588 4.39890 4.40947 4.45170 Alpha virt. eigenvalues -- 4.47581 4.59793 4.66332 4.88681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.810466 0.196042 -0.013550 0.006079 -0.000182 -0.000000 2 O 0.196042 8.304333 0.236740 -0.079217 0.003481 0.000108 3 C -0.013550 0.236740 4.299173 0.386283 -0.034860 -0.002934 4 C 0.006079 -0.079217 0.386283 5.095129 0.560120 -0.035681 5 C -0.000182 0.003481 -0.034860 0.560120 5.159211 0.358249 6 C -0.000000 0.000108 -0.002934 -0.035681 0.358249 5.266089 7 C 0.000003 0.000005 -0.000218 -0.005239 -0.073461 0.354624 8 C 0.000000 -0.000000 -0.000100 -0.000089 0.010161 0.013102 9 C 0.000000 -0.000000 -0.000001 -0.000007 -0.000135 0.014428 10 C -0.000000 0.000000 0.000001 -0.000000 -0.000002 -0.000773 11 C -0.000000 -0.000000 0.000020 0.000138 0.000610 0.007857 12 C -0.000010 -0.000020 0.000612 -0.002650 -0.025254 -0.095936 13 H 0.000001 -0.000112 0.000404 0.006595 0.013319 -0.016076 14 H 0.000000 -0.000000 -0.000000 0.000002 -0.000007 -0.000193 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000015 16 H -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000156 17 C -0.000000 0.000000 -0.000007 0.000035 -0.000877 -0.114325 18 C 0.000000 -0.000000 -0.000011 -0.000105 0.010519 0.011372 19 C 0.000000 -0.000003 -0.000099 0.001757 -0.071342 0.351703 20 C -0.000000 0.000000 0.000047 -0.000277 -0.024133 -0.104304 21 C -0.000000 0.000000 0.000002 0.000023 0.000366 0.008083 22 C 0.000000 -0.000000 -0.000000 0.000001 0.000012 -0.000819 23 C 0.000000 0.000000 0.000000 -0.000002 -0.000160 0.014572 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000154 25 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000015 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000012 -0.000186 27 H 0.000000 -0.000001 0.000008 0.002153 0.016985 -0.018190 28 H -0.000000 0.000000 0.000000 -0.000000 0.000015 0.000849 29 H 0.000003 -0.000078 0.003979 -0.042187 0.350435 -0.037900 30 H -0.000273 0.005052 -0.033614 0.343967 -0.037602 0.003879 31 O 0.001789 -0.079586 0.539212 -0.068512 -0.008747 0.007166 32 C 0.369487 -0.044677 0.004650 -0.000090 0.000002 -0.000000 33 H -0.029337 0.001054 -0.000047 -0.000014 0.000000 0.000000 34 H -0.030140 0.002863 -0.000038 0.000006 -0.000000 -0.000000 35 H -0.029264 0.001036 -0.000035 -0.000016 0.000000 0.000000 36 H 0.374448 -0.035077 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0.479551 -0.021421 0.004650 22 C -0.038708 -0.020327 0.479551 4.909276 0.532945 -0.045857 23 C -0.024088 -0.066962 -0.021421 0.532945 5.075738 0.354517 24 H 0.004417 0.000426 0.004650 -0.045857 0.354517 0.600191 25 H 0.001016 0.004151 -0.041076 0.356646 -0.036003 -0.005491 26 H 0.002848 -0.036253 0.357106 -0.041623 0.004218 -0.000188 27 H -0.033317 0.345348 -0.045358 0.004608 0.000399 0.000019 28 H 0.003899 -0.000209 0.000022 0.000162 -0.007317 0.006782 29 H -0.006356 0.002835 0.000181 -0.000006 -0.000001 -0.000000 30 H -0.000075 -0.000033 -0.000000 0.000000 -0.000000 0.000000 31 O -0.000745 -0.000007 -0.000000 -0.000000 0.000000 0.000000 32 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 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0.000000 28 H -0.000000 29 H -0.000000 30 H 0.000004 31 O 0.005948 32 C -0.039570 33 H 0.005013 34 H -0.000120 35 H -0.005696 36 H -0.045846 37 H 0.583470 Mulliken charges: 1 1 C -0.030504 2 O -0.477184 3 C 0.621678 4 C -0.168745 5 C -0.206755 6 C 0.015516 7 C 0.120917 8 C 0.149253 9 C -0.185416 10 C -0.137314 11 C -0.137916 12 C -0.176803 13 H 0.129872 14 H 0.127786 15 H 0.129074 16 H 0.128898 17 C -0.295328 18 C 0.151345 19 C 0.085833 20 C -0.191352 21 C -0.133440 22 C -0.139534 23 C -0.184260 24 H 0.130576 25 H 0.130223 26 H 0.129619 27 H 0.131011 28 H 0.129469 29 H 0.161118 30 H 0.149506 31 O -0.488856 32 C -0.460022 33 H 0.160058 34 H 0.151792 35 H 0.160636 36 H 0.159306 37 H 0.159944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.288747 2 O -0.477184 3 C 0.621678 4 C -0.019238 5 C -0.045637 6 C 0.015516 7 C 0.120917 8 C 0.149253 9 C -0.056518 10 C -0.008240 11 C -0.010130 12 C -0.046931 17 C -0.165859 18 C 0.151345 19 C 0.085833 20 C -0.060341 21 C -0.003822 22 C -0.009311 23 C -0.053684 31 O -0.488856 32 C 0.012464 Electronic spatial extent (au): = 6853.2470 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6929 Y= -0.4883 Z= 0.8269 Tot= 1.1842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.7684 YY= -109.5361 ZZ= -119.8788 XY= -0.4288 XZ= -3.5354 YZ= -2.0347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2927 YY= 1.5250 ZZ= -8.8177 XY= -0.4288 XZ= -3.5354 YZ= -2.0347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.2121 YYY= 4.8392 ZZZ= 1.2807 XYY= 1.1142 XXY= -9.9504 XXZ= -46.6080 XZZ= -20.3288 YZZ= -7.7265 YYZ= -3.2642 XYZ= -9.7768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5272.0927 YYYY= -2709.5219 ZZZZ= -587.6445 XXXY= 0.7609 XXXZ= 19.5536 YYYX= -40.8580 YYYZ= -30.6776 ZZZX= 10.0161 ZZZY= -15.1990 XXYY= -1372.7104 XXZZ= -1020.3779 YYZZ= -610.8601 XXYZ= 24.0096 YYXZ= -32.5111 ZZXY= 22.4972 N-N= 1.531800447283D+03 E-N=-5.117112607654D+03 KE= 8.757184548970D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C19H16O2\BESSELMAN\02-Jun-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C19H16O2 Wittig product f rom 9-anthraldehyde cis\\0,1\C\O,1,1.443573393\C,2,1.358547973,1,115.6 240675\C,3,1.482511972,2,109.5760445,1,-179.0388007,0\C,4,1.344767252, 3,125.6752369,2,177.3600877,0\C,5,1.4839123,4,129.8829611,3,3.4545712, 0\C,6,1.415856713,5,121.6053144,4,68.26466604,0\C,7,1.445332262,6,119. 2807887,5,175.7009715,0\C,8,1.430387763,7,119.2127274,6,-179.9225715,0 \C,9,1.368062349,8,121.1150295,7,0.79841211,0\C,10,1.424023348,9,119.8 603247,8,0.22269327,0\C,7,1.430562039,8,117.6076455,9,-1.36435853,0\H, 12,1.083806656,7,118.8030508,8,-178.6810044,0\H,11,1.08676073,12,119.7 724919,7,-179.9713685,0\H,10,1.086592542,11,119.7241746,12,179.675335, 0\H,9,1.087469263,8,118.1631894,7,-179.5197642,0\C,8,1.397696899,9,121 .1042474,10,-178.6595285,0\C,17,1.397731587,8,121.668083,9,179.0510022 ,0\C,18,1.443159497,17,119.2632858,8,0.47670833,0\C,19,1.431245868,18, 117.7614466,17,179.3642322,0\C,20,1.371239457,19,121.3416053,18,1.0443 811,0\C,21,1.423604656,20,120.6663104,19,-0.68340766,0\C,18,1.42947756 6,17,121.5811093,8,-179.5109096,0\H,23,1.087506234,18,118.2209943,17,- 0.16856034,0\H,22,1.086539866,21,119.6812225,20,-179.6661914,0\H,21,1. 086741145,20,119.8556723,19,179.9053564,0\H,20,1.085485727,19,119.0037 132,18,-177.8513491,0\H,17,1.088167681,8,119.1384998,9,-0.54358288,0\H ,5,1.092087408,6,114.5430116,7,-113.2998677,0\H,4,1.086243889,5,119.11 77228,6,-179.7235052,0\O,3,1.214115277,4,127.0618344,5,-1.88309943,0\C ,1,1.517366503,2,107.542919,3,-179.838012,0\H,32,1.094830449,1,110.953 9904,2,60.23060502,0\H,32,1.095508558,1,109.8595592,2,-179.9973701,0\H ,32,1.094799812,1,110.9451828,2,-60.23065754,0\H,1,1.095110704,2,108.8 447774,3,-58.18210253,0\H,1,1.095106287,2,108.8393888,3,58.53999286,0\ \Version=ES64L-G16RevC.01\State=1-A\HF=-884.1148281\RMSD=6.390e-09\Dip ole=-0.4396332,-0.0021758,0.1541903\Quadrupole=4.6254292,-0.1378587,-4 .4875706,-0.2619201,3.0725354,-3.9805089\PG=C01 [X(C19H16O2)]\\@ The archive entry for this job was punched. LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 19 minutes 45.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 52.2 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 08:15:02 2020.