Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379303/Gau-12766.inp" -scrdir="/scratch/webmo-13362/379303/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12767. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; -------------------------------- C17H18O2 S,S hydrobenzoin acetal -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 9 B11 4 A10 5 D9 0 O 1 B12 2 A11 3 D10 0 C 2 B13 1 A12 13 D11 0 C 14 B14 2 A13 1 D12 0 C 15 B15 14 A14 2 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 2 A17 1 D16 0 H 19 B19 14 A18 2 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 18 A20 19 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 14 A22 2 D21 0 H 2 B24 1 A23 13 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 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 26 A34 1 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.54006 B2 1.43232 B3 1.43078 B4 1.5272 B5 1.09477 B6 1.09462 B7 1.09386 B8 1.5272 B9 1.09386 B10 1.09477 B11 1.09462 B12 1.43232 B13 1.51732 B14 1.4029 B15 1.39307 B16 1.39743 B17 1.39364 B18 1.39967 B19 1.08582 B20 1.08682 B21 1.08676 B22 1.08694 B23 1.0856 B24 1.10257 B25 1.51732 B26 1.4029 B27 1.39307 B28 1.39743 B29 1.39364 B30 1.39777 B31 1.08582 B32 1.08682 B33 1.08676 B34 1.08694 B35 1.0856 B36 1.10257 A1 102.38967 A2 109.14967 A3 108.00222 A4 110.34214 A5 110.31714 A6 109.94632 A7 113.09917 A8 109.94632 A9 110.34214 A10 110.31714 A11 102.38967 A12 118.03799 A13 118.59088 A14 120.71711 A15 120.2209 A16 119.51205 A17 122.73857 A18 120.28003 A19 119.53768 A20 120.25149 A21 120.07064 A22 119.1547 A23 108.62578 A24 118.03799 A25 118.59088 A26 120.71711 A27 120.2209 A28 119.51205 A29 120.24415 A30 119.07982 A31 120.21776 A32 120.23637 A33 119.70837 A34 119.1547 A35 108.62578 D1 -26.82674 D2 129.83909 D3 60.08675 D4 -179.67812 D5 -59.51015 D6 -62.67265 D7 177.73045 D8 -62.67265 D9 57.56248 D10 32.15856 D11 151.15629 D12 -160.31417 D13 -179.24247 D14 0.14293 D15 -0.14763 D16 20.46116 D17 -0.60202 D18 179.92762 D19 179.89002 D20 179.74858 D21 1.73261 D22 -83.16604 D23 151.15629 D24 -160.31417 D25 -179.24247 D26 0.14293 D27 -0.14763 D28 -0.00393 D29 179.82636 D30 -179.76726 D31 179.9584 D32 -179.75366 D33 1.73261 D34 -83.16604 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540056 3 8 0 1.398960 0.000000 1.847373 4 6 0 2.116165 -0.609971 0.770028 5 6 0 3.260825 0.321780 0.377681 6 1 0 3.933192 0.477410 1.227522 7 1 0 3.833267 -0.107360 -0.450780 8 1 0 2.862558 1.292576 0.068694 9 6 0 2.589272 -2.008032 1.162375 10 1 0 1.735388 -2.617904 1.471362 11 1 0 3.075647 -2.497662 0.312534 12 1 0 3.302304 -1.949422 1.990836 13 8 0 1.184329 -0.744616 -0.307317 14 6 0 -0.649231 1.171353 2.253283 15 6 0 -0.309263 1.413953 3.592567 16 6 0 -0.890361 2.467575 4.294597 17 6 0 -1.825636 3.297482 3.670631 18 6 0 -2.170150 3.065073 2.340397 19 6 0 -1.584440 2.009695 1.635500 20 1 0 -1.868804 1.844048 0.600750 21 1 0 -2.893399 3.705711 1.842727 22 1 0 -2.279622 4.119096 4.218266 23 1 0 -0.611968 2.643099 5.330514 24 1 0 0.427245 0.778621 4.074686 25 1 0 -0.446918 -0.944413 1.892201 26 6 0 -1.173094 -0.646080 -0.713227 27 6 0 -1.014412 -1.032412 -2.052511 28 6 0 -2.067162 -1.615089 -2.754541 29 6 0 -3.300675 -1.819856 -2.130575 30 6 0 -3.468631 -1.439732 -0.800341 31 6 0 -2.411041 -0.858024 -0.095444 32 1 0 -2.563610 -0.566434 0.939306 33 1 0 -4.421906 -1.597122 -0.302671 34 1 0 -4.122325 -2.273776 -2.678210 35 1 0 -1.924905 -1.911862 -3.790458 36 1 0 -0.052735 -0.886571 -2.534630 37 1 0 0.124326 1.037398 -0.352145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540056 0.000000 3 O 2.317300 1.432317 0.000000 4 C 2.333058 2.333058 1.430776 0.000000 5 C 3.298358 3.476728 2.393758 1.527201 0.000000 6 H 4.147858 3.974367 2.652257 2.166399 1.094772 7 H 3.861174 4.320751 3.349460 2.165970 1.094622 8 H 3.141610 3.468414 2.641320 2.160707 1.093862 9 C 3.476728 3.298358 2.432747 1.527201 2.548480 10 H 3.468414 3.141610 2.666081 2.160707 3.487812 11 H 3.974367 4.147858 3.377177 2.166399 2.826267 12 H 4.320751 3.861174 2.728286 2.165970 2.786098 13 O 1.432317 2.317300 2.289806 1.430776 2.432747 14 C 2.621231 1.517321 2.394142 3.608403 4.419072 15 C 3.873170 2.511515 2.821877 4.236236 4.926851 16 C 5.032418 3.803836 4.161589 5.561751 6.097459 17 C 5.261166 4.329628 4.959403 6.262545 6.750586 18 C 4.425120 3.839892 4.730359 5.860418 6.393231 19 C 3.037134 2.560944 3.603393 4.615860 5.282779 20 H 2.693296 2.788411 3.953842 4.683037 5.355385 21 H 5.049723 4.711228 5.670685 6.698621 7.174387 22 H 6.321186 5.416312 6.009996 7.319656 7.737329 23 H 5.981208 4.661335 4.812699 6.230827 6.702059 24 H 4.170354 2.685728 2.551745 3.962499 4.680355 25 H 2.161498 1.102569 2.073932 2.817892 4.200520 26 C 1.517321 2.621231 3.686401 3.608403 4.667598 27 C 2.511515 3.873170 4.700993 4.236236 5.100718 28 C 3.803836 5.032418 5.983321 5.561751 6.476860 29 C 4.329628 5.261166 6.420477 6.262545 7.343789 30 C 3.839892 4.425120 5.725090 5.860418 7.055227 31 C 2.560944 3.037134 4.361978 4.615860 5.812559 32 H 2.788411 2.693296 4.104557 4.683037 5.918478 33 H 4.711228 5.049723 6.407494 6.698621 7.947919 34 H 5.416312 6.321186 7.492367 7.319656 8.401565 35 H 4.661335 5.981208 6.818243 6.230827 7.018143 36 H 2.685728 4.170354 4.700572 3.962499 4.573986 37 H 1.102569 2.161498 2.745681 2.817892 3.298845 6 7 8 9 10 6 H 0.000000 7 H 1.780066 0.000000 8 H 1.775847 1.780996 0.000000 9 C 2.826267 2.786098 3.487812 0.000000 10 H 3.804046 3.794543 4.304631 1.093862 0.000000 11 H 3.228565 2.621103 3.804046 1.094772 1.775847 12 H 2.621103 3.104287 3.794543 1.094622 1.780996 13 O 3.377177 2.728286 2.666081 2.393758 2.641320 14 C 4.746824 5.388863 4.137607 4.667598 4.544918 15 C 4.946613 5.985282 4.742665 5.100718 4.993594 16 C 6.052633 7.173671 5.772632 6.476860 6.381795 17 C 6.861901 7.784738 6.242817 7.343789 7.246341 18 C 6.721999 7.341390 5.799184 7.055227 6.950157 19 C 5.740958 6.179484 4.769165 5.812559 5.697619 20 H 5.993638 6.117787 4.793015 5.918478 5.801481 21 H 7.576460 8.065217 6.488564 7.947919 7.845489 22 H 7.797787 8.776692 7.186806 8.401565 8.309810 23 H 6.494862 7.794132 6.448488 7.018143 6.934067 24 H 4.526448 5.732869 4.716235 4.573986 4.474920 25 H 4.652821 4.950777 4.391120 3.298845 2.782110 26 C 5.576996 5.042097 4.544918 4.419072 4.137607 27 C 6.125109 5.188569 4.993594 4.926851 4.742665 28 C 7.499308 6.511192 6.381795 6.097459 5.772632 29 C 8.299583 7.526452 7.246341 6.750586 6.242817 30 C 7.910413 7.430687 6.950157 6.393231 5.799184 31 C 6.616865 6.299296 5.697619 5.282779 4.769165 32 H 6.586433 6.562249 5.801481 5.355385 4.793015 33 H 8.743731 8.389828 7.845489 7.174387 6.488564 34 H 9.365635 8.540858 8.309810 7.737329 7.186806 35 H 8.075026 6.896827 6.934067 6.702059 6.448488 36 H 5.648171 4.477791 4.474920 4.680355 4.716235 37 H 4.161297 3.882839 2.782110 4.200520 4.391120 11 12 13 14 15 11 H 0.000000 12 H 1.780066 0.000000 13 O 2.652257 3.349460 0.000000 14 C 5.576996 5.042097 3.686401 0.000000 15 C 6.125109 5.188569 4.700993 1.402895 0.000000 16 C 7.499308 6.511192 5.983321 2.430082 1.393069 17 C 8.299583 7.526452 6.420477 2.813046 2.419331 18 C 7.910413 7.430687 5.725090 2.430424 2.785144 19 C 6.616865 6.299296 4.361978 1.399675 2.410622 20 H 6.586433 6.562249 4.104557 2.161190 3.401194 21 H 8.743731 8.389828 6.407494 3.409959 3.871932 22 H 9.365635 8.540858 7.492367 3.899810 3.404646 23 H 8.075026 6.896827 6.818243 3.411271 2.150090 24 H 5.648171 4.477791 4.700572 2.151871 1.085601 25 H 4.161297 3.882839 2.745681 2.155870 2.910685 26 C 4.746824 5.388863 2.394142 3.518192 4.850753 27 C 4.946613 5.985282 2.821877 4.850753 6.192645 28 C 6.052633 7.173671 4.161589 5.903650 7.249213 29 C 6.861901 7.784738 4.959403 5.932597 7.222218 30 C 6.721999 7.341390 4.730359 4.908299 6.117415 31 C 5.740958 6.179484 3.603393 3.569154 4.814642 32 H 5.993638 6.117787 3.953842 2.900221 4.005472 33 H 7.576460 8.065217 5.670685 5.332020 6.415083 34 H 7.797787 8.776692 6.009996 6.946289 8.213492 35 H 6.494862 7.794132 4.812699 6.903648 8.257143 36 H 4.526448 5.732869 2.551745 5.245471 6.549867 37 H 4.652821 4.950777 2.073932 2.721137 3.986295 16 17 18 19 20 16 C 0.000000 17 C 1.397432 0.000000 18 C 2.411174 1.393638 0.000000 19 C 2.786072 2.420399 1.397770 0.000000 20 H 3.871775 3.396838 2.146645 1.085822 0.000000 21 H 3.399530 2.155923 1.086822 2.152392 2.461320 22 H 2.159489 1.086765 2.156233 3.406396 4.293139 23 H 1.086939 2.157873 3.398057 3.872987 4.958708 24 H 2.153373 3.403439 3.870670 3.392941 4.298280 25 H 4.196405 4.801807 4.387071 3.175942 3.386018 26 C 5.903650 5.932597 4.908299 3.569154 2.900221 27 C 7.249213 7.222218 6.117415 4.814641 4.005472 28 C 8.230635 8.091633 6.919026 5.713539 4.823168 29 C 8.091633 7.875080 6.717903 5.638639 4.789006 30 C 6.919026 6.717903 5.643010 4.624072 3.912251 31 C 5.713539 5.638639 4.624072 3.450108 2.842516 32 H 4.823168 4.789006 3.912251 2.842516 2.531362 33 H 7.080145 6.817984 5.813113 4.981652 4.379058 34 H 9.030285 8.753370 7.582923 6.587646 5.725942 35 H 9.252992 9.100273 7.900469 6.703397 5.778642 36 H 7.654427 7.691212 6.623053 5.303249 4.537068 37 H 4.966609 5.009297 4.077483 2.795706 2.351863 21 22 23 24 25 21 H 0.000000 22 H 2.488131 0.000000 23 H 4.301015 2.489323 0.000000 24 H 4.957437 4.301921 2.476560 0.000000 25 H 5.254653 5.865876 4.971869 2.914832 0.000000 26 C 5.332020 6.946289 6.903648 5.245471 2.721137 27 C 6.415083 8.213492 8.257143 6.549867 3.986295 28 C 7.080145 9.030285 9.252992 7.654427 4.966609 29 C 6.817984 8.753370 9.100273 7.691212 5.009297 30 C 5.813113 7.582923 7.900469 6.623053 4.077483 31 C 4.981652 6.587646 6.703397 5.303249 2.795706 32 H 4.379058 5.725942 5.778642 4.537068 2.351863 33 H 5.921074 7.596276 8.014230 6.951236 4.587376 34 H 7.596276 9.582576 10.031846 8.695822 6.013691 35 H 8.014230 10.031846 10.279280 8.638969 5.950883 36 H 6.951236 8.695822 8.638969 6.832737 4.444722 37 H 4.587376 6.013691 5.950883 4.444722 3.048111 26 27 28 29 30 26 C 0.000000 27 C 1.402895 0.000000 28 C 2.430082 1.393069 0.000000 29 C 2.813046 2.419331 1.397432 0.000000 30 C 2.430424 2.785144 2.411174 1.393638 0.000000 31 C 1.399675 2.410622 2.786072 2.420399 1.397770 32 H 2.161190 3.401194 3.871775 3.396838 2.146645 33 H 3.409959 3.871932 3.399530 2.155923 1.086822 34 H 3.899810 3.404646 2.159489 1.086765 2.156233 35 H 3.411271 2.150090 1.086939 2.157873 3.398057 36 H 2.151871 1.085601 2.153373 3.403439 3.870670 37 H 2.155870 2.910685 4.196405 4.801807 4.387071 31 32 33 34 35 31 C 0.000000 32 H 1.085822 0.000000 33 H 2.152392 2.461320 0.000000 34 H 3.406396 4.293139 2.488131 0.000000 35 H 3.872987 4.958708 4.301015 2.489323 0.000000 36 H 3.392941 4.298280 4.957437 4.301921 2.476560 37 H 3.175942 3.386018 5.254653 5.865876 4.971869 36 37 36 H 0.000000 37 H 2.914832 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520747 -0.567244 0.448524 2 6 0 -0.520747 0.567244 0.448524 3 8 0 -0.443148 1.055662 1.792756 4 6 0 0.000000 0.000000 2.650845 5 6 0 1.158402 0.530841 3.492661 6 1 0 0.831023 1.383947 4.095620 7 1 0 1.531700 -0.251088 4.161566 8 1 0 1.973267 0.859464 2.841096 9 6 0 -1.158402 -0.530841 3.492661 10 1 0 -1.973267 -0.859464 2.841096 11 1 0 -0.831023 -1.383947 4.095620 12 1 0 -1.531700 0.251088 4.161566 13 8 0 0.443148 -1.055662 1.792756 14 6 0 -0.306418 1.732203 -0.499735 15 6 0 -0.971052 2.940114 -0.240259 16 6 0 -0.818583 4.033083 -1.090443 17 6 0 0.000000 3.937540 -2.218986 18 6 0 0.664800 2.742067 -2.485653 19 6 0 0.513969 1.646708 -1.630551 20 1 0 1.038470 0.723553 -1.857912 21 1 0 1.307262 2.656284 -3.358044 22 1 0 0.118592 4.789820 -2.882772 23 1 0 -1.338101 4.962397 -0.871555 24 1 0 -1.596536 3.020372 0.643403 25 1 0 -1.518565 0.129250 0.280661 26 6 0 0.306418 -1.732203 -0.499735 27 6 0 0.971052 -2.940114 -0.240259 28 6 0 0.818583 -4.033083 -1.090443 29 6 0 0.000000 -3.937540 -2.218986 30 6 0 -0.664800 -2.742067 -2.485653 31 6 0 -0.513969 -1.646708 -1.630551 32 1 0 -1.038470 -0.723553 -1.857912 33 1 0 -1.307262 -2.656284 -3.358044 34 1 0 -0.118592 -4.789820 -2.882772 35 1 0 1.338101 -4.962397 -0.871555 36 1 0 1.596536 -3.020372 0.643403 37 1 0 1.518565 -0.129250 0.280661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4547951 0.3141733 0.2048705 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted cartesian basis functions of B symmetry. There are 162 symmetry adapted basis functions of A symmetry. There are 159 symmetry adapted basis functions of B symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1402.1124386014 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 3.11D-04 NBF= 162 159 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 162 159 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.091127656 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 321 NBasis= 321 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 321 NOA= 68 NOB= 68 NVA= 253 NVB= 253 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.73D-13 3.33D-08 XBig12= 5.47D+01 1.60D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.73D-13 3.33D-08 XBig12= 1.48D-01 1.30D-01. 3 vectors produced by pass 2 Test12= 5.73D-13 3.33D-08 XBig12= 3.95D-04 3.58D-03. 3 vectors produced by pass 3 Test12= 5.73D-13 3.33D-08 XBig12= 5.33D-07 1.40D-04. 3 vectors produced by pass 4 Test12= 5.73D-13 3.33D-08 XBig12= 1.29D-09 6.58D-06. 3 vectors produced by pass 5 Test12= 5.73D-13 3.33D-08 XBig12= 3.19D-12 2.55D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 110.2345 Anisotropy = 48.3749 XX= 88.4989 YX= -18.6543 ZX= -4.6785 XY= -13.1689 YY= 107.6903 ZY= -15.5806 XZ= 3.0928 YZ= -15.8437 ZZ= 134.5145 Eigenvalues: 78.1456 110.0735 142.4845 2 C Isotropic = 110.2345 Anisotropy = 48.3749 XX= 88.4989 YX= -18.6543 ZX= 4.6785 XY= -13.1689 YY= 107.6903 ZY= 15.5806 XZ= -3.0928 YZ= 15.8437 ZZ= 134.5145 Eigenvalues: 78.1456 110.0735 142.4845 3 O Isotropic = 221.3884 Anisotropy = 122.2490 XX= 120.5396 YX= -43.3225 ZX= 10.7076 XY= -67.8310 YY= 275.6758 ZY= -9.3893 XZ= 8.8592 YZ= -22.2518 ZZ= 267.9499 Eigenvalues: 102.5622 258.7154 302.8878 4 C Isotropic = 82.1891 Anisotropy = 43.5546 XX= 71.2580 YX= -22.9817 ZX= 0.0000 XY= -22.6293 YY= 98.2127 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 77.0967 Eigenvalues: 58.2452 77.0967 111.2255 5 C Isotropic = 162.5324 Anisotropy = 37.2693 XX= 173.5000 YX= 7.2585 ZX= 15.7112 XY= 9.1925 YY= 153.9310 ZY= 4.6833 XZ= 17.4611 YZ= 4.7193 ZZ= 160.1664 Eigenvalues: 148.7688 151.4498 187.3786 6 H Isotropic = 30.7970 Anisotropy = 7.9331 XX= 28.4753 YX= 0.5939 ZX= 1.8263 XY= -0.2139 YY= 31.5602 ZY= 4.0274 XZ= 0.4270 YZ= 3.9436 ZZ= 32.3556 Eigenvalues: 27.5102 28.7952 36.0857 7 H Isotropic = 30.8325 Anisotropy = 8.5847 XX= 30.4897 YX= -2.2781 ZX= 4.1188 XY= -0.5429 YY= 29.3112 ZY= -1.6354 XZ= 3.5743 YZ= -2.8432 ZZ= 32.6966 Eigenvalues: 27.5378 28.4041 36.5557 8 H Isotropic = 30.7886 Anisotropy = 5.8568 XX= 33.6307 YX= 2.2262 ZX= 0.0183 XY= 2.7942 YY= 28.0214 ZY= -0.0944 XZ= 1.3291 YZ= 0.1551 ZZ= 30.7136 Eigenvalues: 27.0497 30.6230 34.6931 9 C Isotropic = 162.5324 Anisotropy = 37.2693 XX= 173.5000 YX= 7.2585 ZX= -15.7112 XY= 9.1925 YY= 153.9310 ZY= -4.6833 XZ= -17.4611 YZ= -4.7193 ZZ= 160.1664 Eigenvalues: 148.7688 151.4498 187.3786 10 H Isotropic = 30.7886 Anisotropy = 5.8568 XX= 33.6307 YX= 2.2262 ZX= -0.0183 XY= 2.7942 YY= 28.0214 ZY= 0.0944 XZ= -1.3291 YZ= -0.1551 ZZ= 30.7136 Eigenvalues: 27.0497 30.6230 34.6931 11 H Isotropic = 30.7970 Anisotropy = 7.9331 XX= 28.4753 YX= 0.5939 ZX= -1.8263 XY= -0.2139 YY= 31.5602 ZY= -4.0274 XZ= -0.4270 YZ= -3.9436 ZZ= 32.3556 Eigenvalues: 27.5102 28.7952 36.0857 12 H Isotropic = 30.8325 Anisotropy = 8.5847 XX= 30.4897 YX= -2.2781 ZX= -4.1188 XY= -0.5429 YY= 29.3112 ZY= 1.6354 XZ= -3.5743 YZ= 2.8432 ZZ= 32.6966 Eigenvalues: 27.5378 28.4041 36.5557 13 O Isotropic = 221.3884 Anisotropy = 122.2490 XX= 120.5396 YX= -43.3225 ZX= -10.7076 XY= -67.8310 YY= 275.6758 ZY= 9.3893 XZ= -8.8592 YZ= 22.2518 ZZ= 267.9499 Eigenvalues: 102.5622 258.7154 302.8878 14 C Isotropic = 56.5110 Anisotropy = 174.3677 XX= 111.7425 YX= 32.9686 ZX= 64.7722 XY= 28.7171 YY= 10.0050 ZY= 53.3512 XZ= 69.9049 YZ= 51.2401 ZZ= 47.7854 Eigenvalues: -28.6418 25.4186 172.7561 15 C Isotropic = 66.5288 Anisotropy = 166.6576 XX= 99.7606 YX= 34.8543 ZX= 94.5660 XY= 33.8868 YY= 61.1829 ZY= 12.4942 XZ= 89.5164 YZ= 16.8764 ZZ= 38.6428 Eigenvalues: -28.5915 50.5440 177.6338 16 C Isotropic = 68.2263 Anisotropy = 165.8545 XX= 109.5991 YX= 65.0630 ZX= 62.5885 XY= 64.1039 YY= 6.6771 ZY= 5.8754 XZ= 59.8831 YZ= 7.0810 ZZ= 88.4026 Eigenvalues: -28.8571 54.7400 178.7959 17 C Isotropic = 69.1112 Anisotropy = 166.2713 XX= 129.5640 YX= 23.1289 ZX= 59.2590 XY= 23.0513 YY= 17.6964 ZY= 60.4287 XZ= 59.5201 YZ= 59.1409 ZZ= 60.0733 Eigenvalues: -26.4244 53.7993 179.9588 18 C Isotropic = 68.9651 Anisotropy = 164.0979 XX= 101.9050 YX= 32.7779 ZX= 90.7216 XY= 33.1943 YY= 67.7575 ZY= 16.5306 XZ= 91.8709 YZ= 15.9664 ZZ= 37.2329 Eigenvalues: -27.6600 56.1917 178.3637 19 C Isotropic = 70.5561 Anisotropy = 159.1490 XX= 108.8195 YX= 63.0785 ZX= 60.0314 XY= 62.2966 YY= 16.3188 ZY= 4.7381 XZ= 60.3613 YZ= 6.6304 ZZ= 86.5299 Eigenvalues: -20.8773 55.8902 176.6554 20 H Isotropic = 25.2740 Anisotropy = 10.2802 XX= 21.5610 YX= 2.9350 ZX= -2.6565 XY= 0.7419 YY= 27.0639 ZY= -3.0846 XZ= -3.1483 YZ= -4.7613 ZZ= 27.1969 Eigenvalues: 20.3274 23.3670 32.1274 21 H Isotropic = 25.0778 Anisotropy = 5.7726 XX= 22.6712 YX= -0.6234 ZX= -1.7094 XY= -1.1584 YY= 27.8862 ZY= -1.9043 XZ= -1.4501 YZ= -2.2963 ZZ= 24.6761 Eigenvalues: 21.2794 25.0279 28.9262 22 H Isotropic = 25.0122 Anisotropy = 3.8354 XX= 23.7362 YX= -1.5899 ZX= -2.2927 XY= -1.8042 YY= 26.1375 ZY= -0.0821 XZ= -2.2999 YZ= -0.2769 ZZ= 25.1628 Eigenvalues: 21.5565 25.9110 27.5691 23 H Isotropic = 24.8615 Anisotropy = 4.8569 XX= 22.8340 YX= -0.4944 ZX= -2.1432 XY= -0.7096 YY= 25.9151 ZY= -1.9577 XZ= -2.2356 YZ= -1.9273 ZZ= 25.8355 Eigenvalues: 21.2052 25.2799 28.0995 24 H Isotropic = 24.4807 Anisotropy = 10.0815 XX= 21.3823 YX= -3.3543 ZX= 0.0276 XY= -3.5051 YY= 29.0154 ZY= -2.6504 XZ= 0.0261 YZ= -3.0097 ZZ= 23.0443 Eigenvalues: 19.7034 22.5369 31.2017 25 H Isotropic = 26.8727 Anisotropy = 4.4789 XX= 26.9333 YX= -0.2519 ZX= 0.0752 XY= 0.8349 YY= 25.5029 ZY= 0.3504 XZ= 2.7295 YZ= 3.5396 ZZ= 28.1820 Eigenvalues: 24.4078 26.3517 29.8587 26 C Isotropic = 56.5110 Anisotropy = 174.3677 XX= 111.7425 YX= 32.9686 ZX= -64.7722 XY= 28.7171 YY= 10.0050 ZY= -53.3512 XZ= -69.9049 YZ= -51.2401 ZZ= 47.7854 Eigenvalues: -28.6418 25.4186 172.7561 27 C Isotropic = 66.5288 Anisotropy = 166.6576 XX= 99.7606 YX= 34.8543 ZX= -94.5660 XY= 33.8868 YY= 61.1829 ZY= -12.4942 XZ= -89.5164 YZ= -16.8764 ZZ= 38.6428 Eigenvalues: -28.5915 50.5440 177.6338 28 C Isotropic = 68.2263 Anisotropy = 165.8545 XX= 109.5991 YX= 65.0630 ZX= -62.5885 XY= 64.1039 YY= 6.6771 ZY= -5.8754 XZ= -59.8831 YZ= -7.0810 ZZ= 88.4026 Eigenvalues: -28.8571 54.7400 178.7959 29 C Isotropic = 69.1112 Anisotropy = 166.2713 XX= 129.5640 YX= 23.1289 ZX= -59.2590 XY= 23.0513 YY= 17.6964 ZY= -60.4287 XZ= -59.5201 YZ= -59.1409 ZZ= 60.0733 Eigenvalues: -26.4244 53.7993 179.9588 30 C Isotropic = 68.9651 Anisotropy = 164.0979 XX= 101.9050 YX= 32.7779 ZX= -90.7216 XY= 33.1943 YY= 67.7575 ZY= -16.5306 XZ= -91.8709 YZ= -15.9664 ZZ= 37.2329 Eigenvalues: -27.6600 56.1917 178.3637 31 C Isotropic = 70.5561 Anisotropy = 159.1490 XX= 108.8195 YX= 63.0785 ZX= -60.0314 XY= 62.2966 YY= 16.3188 ZY= -4.7381 XZ= -60.3613 YZ= -6.6304 ZZ= 86.5299 Eigenvalues: -20.8773 55.8902 176.6554 32 H Isotropic = 25.2740 Anisotropy = 10.2802 XX= 21.5610 YX= 2.9350 ZX= 2.6565 XY= 0.7419 YY= 27.0639 ZY= 3.0846 XZ= 3.1483 YZ= 4.7613 ZZ= 27.1969 Eigenvalues: 20.3274 23.3670 32.1274 33 H Isotropic = 25.0778 Anisotropy = 5.7726 XX= 22.6712 YX= -0.6234 ZX= 1.7094 XY= -1.1584 YY= 27.8862 ZY= 1.9043 XZ= 1.4501 YZ= 2.2963 ZZ= 24.6761 Eigenvalues: 21.2794 25.0279 28.9262 34 H Isotropic = 25.0122 Anisotropy = 3.8354 XX= 23.7362 YX= -1.5899 ZX= 2.2927 XY= -1.8042 YY= 26.1375 ZY= 0.0821 XZ= 2.2999 YZ= 0.2769 ZZ= 25.1628 Eigenvalues: 21.5565 25.9110 27.5691 35 H Isotropic = 24.8615 Anisotropy = 4.8569 XX= 22.8340 YX= -0.4944 ZX= 2.1432 XY= -0.7096 YY= 25.9151 ZY= 1.9577 XZ= 2.2356 YZ= 1.9273 ZZ= 25.8355 Eigenvalues: 21.2052 25.2799 28.0995 36 H Isotropic = 24.4807 Anisotropy = 10.0815 XX= 21.3823 YX= -3.3543 ZX= -0.0276 XY= -3.5051 YY= 29.0154 ZY= 2.6504 XZ= -0.0261 YZ= 3.0097 ZZ= 23.0443 Eigenvalues: 19.7034 22.5369 31.2017 37 H Isotropic = 26.8727 Anisotropy = 4.4789 XX= 26.9333 YX= -0.2519 ZX= -0.0752 XY= 0.8349 YY= 25.5029 ZY= -0.3504 XZ= -2.7295 YZ= -3.5396 ZZ= 28.1820 Eigenvalues: 24.4078 26.3517 29.8587 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 (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14884 -19.14884 -10.28650 -10.24468 -10.24447 Alpha occ. eigenvalues -- -10.19820 -10.19820 -10.19064 -10.19064 -10.19001 Alpha occ. eigenvalues -- -10.19001 -10.18950 -10.18950 -10.18899 -10.18899 Alpha occ. eigenvalues -- -10.18674 -10.18674 -10.17274 -10.17273 -1.08200 Alpha occ. eigenvalues -- -0.98915 -0.85929 -0.85122 -0.80747 -0.75425 Alpha occ. eigenvalues -- -0.75243 -0.74295 -0.74204 -0.69374 -0.69253 Alpha occ. eigenvalues -- -0.64677 -0.61281 -0.60018 -0.58886 -0.57406 Alpha occ. eigenvalues -- -0.56416 -0.52450 -0.52286 -0.50371 -0.47565 Alpha occ. eigenvalues -- -0.46883 -0.45305 -0.44620 -0.44417 -0.43707 Alpha occ. eigenvalues -- -0.43463 -0.41944 -0.41917 -0.41607 -0.41320 Alpha occ. eigenvalues -- -0.38857 -0.38753 -0.37690 -0.37235 -0.36249 Alpha occ. eigenvalues -- -0.35775 -0.35527 -0.34792 -0.34298 -0.34269 Alpha occ. eigenvalues -- -0.32644 -0.32326 -0.26518 -0.25229 -0.25176 Alpha occ. eigenvalues -- -0.24670 -0.24488 -0.24265 Alpha virt. eigenvalues -- -0.00730 -0.00193 -0.00170 0.00230 0.09445 Alpha virt. eigenvalues -- 0.09459 0.09964 0.11120 0.12005 0.12152 Alpha virt. eigenvalues -- 0.13757 0.14800 0.14898 0.15447 0.15979 Alpha virt. eigenvalues -- 0.16346 0.16737 0.17145 0.17957 0.18033 Alpha virt. eigenvalues -- 0.18828 0.19170 0.19778 0.20127 0.20356 Alpha virt. eigenvalues -- 0.21506 0.22916 0.24413 0.25586 0.26060 Alpha virt. eigenvalues -- 0.27539 0.27936 0.30090 0.30199 0.30813 Alpha virt. eigenvalues -- 0.31896 0.33444 0.34179 0.34220 0.36670 Alpha virt. eigenvalues -- 0.38029 0.46403 0.50323 0.50438 0.50862 Alpha virt. eigenvalues -- 0.52065 0.52337 0.53574 0.54249 0.54560 Alpha virt. eigenvalues -- 0.55384 0.56005 0.57443 0.57590 0.58165 Alpha virt. eigenvalues -- 0.58892 0.59109 0.59415 0.59538 0.59671 Alpha virt. eigenvalues -- 0.60035 0.60482 0.61175 0.61313 0.61848 Alpha virt. eigenvalues -- 0.62155 0.62908 0.63132 0.63489 0.64241 Alpha virt. eigenvalues -- 0.65054 0.65487 0.67485 0.67864 0.68341 Alpha virt. eigenvalues -- 0.68660 0.73455 0.74555 0.74952 0.77590 Alpha virt. eigenvalues -- 0.78338 0.79669 0.81632 0.82766 0.83680 Alpha virt. eigenvalues -- 0.83984 0.84075 0.84704 0.84707 0.85472 Alpha virt. eigenvalues -- 0.85508 0.86974 0.87390 0.89369 0.89989 Alpha virt. eigenvalues -- 0.91166 0.91607 0.91769 0.92185 0.92848 Alpha virt. eigenvalues -- 0.93809 0.95102 0.95791 0.96937 0.97930 Alpha virt. eigenvalues -- 0.98356 0.99027 0.99250 1.00286 1.01715 Alpha virt. eigenvalues -- 1.03829 1.10129 1.10359 1.10922 1.12428 Alpha virt. eigenvalues -- 1.13180 1.13685 1.15350 1.16691 1.17369 Alpha virt. eigenvalues -- 1.20193 1.20920 1.21602 1.22846 1.22925 Alpha virt. eigenvalues -- 1.25089 1.28805 1.31424 1.34353 1.39024 Alpha virt. eigenvalues -- 1.41038 1.41821 1.42372 1.43688 1.43856 Alpha virt. eigenvalues -- 1.45510 1.46652 1.47875 1.48242 1.49411 Alpha virt. eigenvalues -- 1.49561 1.51063 1.51547 1.51936 1.53109 Alpha virt. eigenvalues -- 1.57606 1.59741 1.61734 1.68474 1.72843 Alpha virt. eigenvalues -- 1.73559 1.75212 1.77283 1.79223 1.80262 Alpha virt. eigenvalues -- 1.81965 1.82689 1.82876 1.84771 1.86984 Alpha virt. eigenvalues -- 1.88525 1.89644 1.89779 1.90103 1.92149 Alpha virt. eigenvalues -- 1.92955 1.94426 1.95245 1.95852 1.98671 Alpha virt. eigenvalues -- 1.98992 2.01290 2.03920 2.05333 2.05730 Alpha virt. eigenvalues -- 2.08541 2.11391 2.13157 2.13758 2.14331 Alpha virt. eigenvalues -- 2.14647 2.14932 2.15332 2.16477 2.16568 Alpha virt. eigenvalues -- 2.17449 2.18652 2.20919 2.22614 2.23882 Alpha virt. eigenvalues -- 2.24479 2.24639 2.28204 2.28816 2.30224 Alpha virt. eigenvalues -- 2.30424 2.31086 2.31111 2.35522 2.38263 Alpha virt. eigenvalues -- 2.40013 2.41099 2.41771 2.49570 2.51805 Alpha virt. eigenvalues -- 2.56970 2.57637 2.59648 2.59867 2.60452 Alpha virt. eigenvalues -- 2.63768 2.65201 2.65630 2.68410 2.70831 Alpha virt. eigenvalues -- 2.73266 2.73503 2.73799 2.74820 2.75676 Alpha virt. eigenvalues -- 2.76076 2.79896 2.80009 2.82544 2.86724 Alpha virt. eigenvalues -- 2.88600 2.93799 2.94345 3.01399 3.03160 Alpha virt. eigenvalues -- 3.13479 3.15793 3.40836 3.41916 4.03683 Alpha virt. eigenvalues -- 4.06656 4.08993 4.09401 4.11901 4.12953 Alpha virt. eigenvalues -- 4.15528 4.15849 4.27774 4.31195 4.33239 Alpha virt. eigenvalues -- 4.33246 4.36025 4.37477 4.44923 4.61057 Alpha virt. eigenvalues -- 4.65242 4.70864 4.76643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021755 0.307431 -0.032106 -0.042645 -0.002166 -0.000074 2 C 0.307431 5.021755 0.201528 -0.042645 0.004761 -0.000079 3 O -0.032106 0.201528 8.383776 0.207568 -0.058694 0.000100 4 C -0.042645 -0.042645 0.207568 4.462348 0.385406 -0.019747 5 C -0.002166 0.004761 -0.058694 0.385406 5.199736 0.349300 6 H -0.000074 -0.000079 0.000100 -0.019747 0.349300 0.568998 7 H 0.000144 -0.000213 0.003597 -0.024413 0.353167 -0.028876 8 H 0.001281 0.000169 0.000606 -0.019255 0.358292 -0.025588 9 C 0.004761 -0.002166 -0.048068 0.385406 -0.099865 0.000095 10 H 0.000169 0.001281 -0.001902 -0.019255 0.005521 -0.000106 11 H -0.000079 -0.000074 0.003461 -0.019747 0.000095 0.000206 12 H -0.000213 0.000144 -0.000615 -0.024413 0.000795 0.000672 13 O 0.201528 -0.032106 -0.044912 0.207568 -0.048068 0.003461 14 C -0.011327 0.321846 -0.040152 0.006035 0.000014 -0.000035 15 C 0.005684 -0.049311 -0.002077 -0.000366 0.000026 0.000009 16 C -0.000098 0.005242 0.000232 0.000002 0.000000 0.000000 17 C 0.000014 0.000322 0.000001 0.000000 0.000000 0.000000 18 C -0.000027 0.006797 -0.000062 0.000002 0.000000 0.000000 19 C -0.009642 -0.058959 0.001789 0.000080 -0.000019 0.000000 20 H 0.004915 -0.012724 0.000058 -0.000012 0.000002 0.000000 21 H -0.000001 -0.000171 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000175 -0.000002 0.000000 0.000000 0.000000 24 H 0.000337 -0.010139 0.008452 -0.000285 0.000036 0.000004 25 H -0.062866 0.344546 -0.044843 0.001618 -0.000315 -0.000009 26 C 0.321846 -0.011327 0.002784 0.006035 -0.000371 0.000003 27 C -0.049311 0.005684 -0.000009 -0.000366 -0.000002 0.000001 28 C 0.005242 -0.000098 0.000001 0.000002 0.000000 0.000000 29 C 0.000322 0.000014 0.000000 0.000000 0.000000 0.000000 30 C 0.006797 -0.000027 -0.000001 0.000002 0.000000 0.000000 31 C -0.058959 -0.009642 0.000052 0.000080 0.000004 0.000000 32 H -0.012724 0.004915 0.000028 -0.000012 0.000000 0.000000 33 H -0.000171 -0.000001 0.000000 0.000000 0.000000 0.000000 34 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000175 0.000001 0.000000 0.000000 0.000000 0.000000 36 H -0.010139 0.000337 0.000012 -0.000285 0.000000 0.000000 37 H 0.344546 -0.062866 -0.000702 0.001618 0.002177 -0.000173 7 8 9 10 11 12 1 C 0.000144 0.001281 0.004761 0.000169 -0.000079 -0.000213 2 C -0.000213 0.000169 -0.002166 0.001281 -0.000074 0.000144 3 O 0.003597 0.000606 -0.048068 -0.001902 0.003461 -0.000615 4 C -0.024413 -0.019255 0.385406 -0.019255 -0.019747 -0.024413 5 C 0.353167 0.358292 -0.099865 0.005521 0.000095 0.000795 6 H -0.028876 -0.025588 0.000095 -0.000106 0.000206 0.000672 7 H 0.572326 -0.025348 0.000795 -0.000035 0.000672 0.000181 8 H -0.025348 0.551756 0.005521 -0.000199 -0.000106 -0.000035 9 C 0.000795 0.005521 5.199736 0.358292 0.349300 0.353167 10 H -0.000035 -0.000199 0.358292 0.551756 -0.025588 -0.025348 11 H 0.000672 -0.000106 0.349300 -0.025588 0.568998 -0.028876 12 H 0.000181 -0.000035 0.353167 -0.025348 -0.028876 0.572326 13 O -0.000615 -0.001902 -0.058694 0.000606 0.000100 0.003597 14 C 0.000003 -0.000023 -0.000371 0.000018 0.000003 0.000009 15 C 0.000000 -0.000006 -0.000002 0.000003 0.000001 -0.000004 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000007 0.000004 -0.000001 0.000000 0.000000 20 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 0.000012 0.000000 0.000014 25 H 0.000025 0.000038 0.002177 0.000845 -0.000173 0.000082 26 C 0.000009 0.000018 0.000014 -0.000023 -0.000035 0.000003 27 C -0.000004 0.000003 0.000026 -0.000006 0.000009 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 -0.000001 -0.000019 0.000007 0.000000 0.000000 32 H 0.000000 0.000000 0.000002 -0.000002 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 0.000014 0.000012 0.000036 -0.000001 0.000004 0.000000 37 H 0.000082 0.000845 -0.000315 0.000038 -0.000009 0.000025 13 14 15 16 17 18 1 C 0.201528 -0.011327 0.005684 -0.000098 0.000014 -0.000027 2 C -0.032106 0.321846 -0.049311 0.005242 0.000322 0.006797 3 O -0.044912 -0.040152 -0.002077 0.000232 0.000001 -0.000062 4 C 0.207568 0.006035 -0.000366 0.000002 0.000000 0.000002 5 C -0.048068 0.000014 0.000026 0.000000 0.000000 0.000000 6 H 0.003461 -0.000035 0.000009 0.000000 0.000000 0.000000 7 H -0.000615 0.000003 0.000000 0.000000 0.000000 0.000000 8 H -0.001902 -0.000023 -0.000006 0.000000 0.000000 0.000000 9 C -0.058694 -0.000371 -0.000002 0.000000 0.000000 0.000000 10 H 0.000606 0.000018 0.000003 0.000000 0.000000 0.000000 11 H 0.000100 0.000003 0.000001 0.000000 0.000000 0.000000 12 H 0.003597 0.000009 -0.000004 0.000000 0.000000 0.000000 13 O 8.383776 0.002784 -0.000009 0.000001 0.000000 -0.000001 14 C 0.002784 4.745723 0.512470 -0.015788 -0.036077 -0.015441 15 C -0.000009 0.512470 4.978575 0.519447 -0.033449 -0.045140 16 C 0.000001 -0.015788 0.519447 4.880962 0.542506 -0.025722 17 C 0.000000 -0.036077 -0.033449 0.542506 4.850574 0.554201 18 C -0.000001 -0.015441 -0.045140 -0.025722 0.554201 4.874926 19 C 0.000052 0.540850 -0.051624 -0.046376 -0.035979 0.515028 20 H 0.000028 -0.043323 0.005807 0.000321 0.004709 -0.043409 21 H 0.000000 0.003578 0.000843 0.004558 -0.042807 0.356671 22 H 0.000000 0.000614 0.004630 -0.043509 0.359334 -0.043192 23 H 0.000000 0.003936 -0.040017 0.357682 -0.043832 0.004627 24 H 0.000012 -0.045632 0.359941 -0.045006 0.004827 0.000291 25 H -0.000702 -0.039508 -0.008084 -0.000131 0.000022 -0.000240 26 C -0.040152 -0.007335 -0.000265 0.000003 -0.000002 0.000084 27 C -0.002077 -0.000265 0.000003 0.000000 0.000000 0.000001 28 C 0.000232 0.000003 0.000000 0.000000 0.000000 0.000000 29 C 0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 30 C -0.000062 0.000084 0.000001 0.000000 0.000000 -0.000004 31 C 0.001789 -0.001282 0.000008 0.000002 0.000007 -0.000013 32 H 0.000058 0.000870 -0.000067 -0.000021 -0.000037 0.000197 33 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.008452 -0.000013 0.000000 0.000000 0.000000 0.000000 37 H -0.044843 0.001853 0.000152 -0.000028 -0.000001 -0.000224 19 20 21 22 23 24 1 C -0.009642 0.004915 -0.000001 0.000000 0.000001 0.000337 2 C -0.058959 -0.012724 -0.000171 0.000007 -0.000175 -0.010139 3 O 0.001789 0.000058 0.000000 0.000000 -0.000002 0.008452 4 C 0.000080 -0.000012 0.000000 0.000000 0.000000 -0.000285 5 C -0.000019 0.000002 0.000000 0.000000 0.000000 0.000036 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000007 -0.000002 0.000000 0.000000 0.000000 -0.000001 9 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 13 O 0.000052 0.000028 0.000000 0.000000 0.000000 0.000012 14 C 0.540850 -0.043323 0.003578 0.000614 0.003936 -0.045632 15 C -0.051624 0.005807 0.000843 0.004630 -0.040017 0.359941 16 C -0.046376 0.000321 0.004558 -0.043509 0.357682 -0.045006 17 C -0.035979 0.004709 -0.042807 0.359334 -0.043832 0.004827 18 C 0.515028 -0.043409 0.356671 -0.043192 0.004627 0.000291 19 C 4.999288 0.349963 -0.038711 0.004936 0.000828 0.005877 20 H 0.349963 0.592143 -0.005377 -0.000174 0.000017 -0.000161 21 H -0.038711 -0.005377 0.595771 -0.005579 -0.000187 0.000016 22 H 0.004936 -0.000174 -0.005579 0.599003 -0.005557 -0.000166 23 H 0.000828 0.000017 -0.000187 -0.005557 0.597200 -0.005525 24 H 0.005877 -0.000161 0.000016 -0.000166 -0.005525 0.581221 25 H 0.002970 0.000255 0.000004 0.000000 0.000003 0.000813 26 C -0.001282 0.000870 -0.000001 0.000000 0.000000 -0.000013 27 C 0.000008 -0.000067 0.000000 0.000000 0.000000 0.000000 28 C 0.000002 -0.000021 0.000000 0.000000 0.000000 0.000000 29 C 0.000007 -0.000037 0.000000 0.000000 0.000000 0.000000 30 C -0.000013 0.000197 0.000000 0.000000 0.000000 0.000000 31 C -0.004506 0.005844 -0.000006 0.000000 0.000000 0.000002 32 H 0.005844 -0.000824 0.000007 0.000000 0.000000 0.000002 33 H -0.000006 0.000007 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 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 37 H 0.003200 0.001935 0.000005 0.000000 0.000000 0.000009 25 26 27 28 29 30 1 C -0.062866 0.321846 -0.049311 0.005242 0.000322 0.006797 2 C 0.344546 -0.011327 0.005684 -0.000098 0.000014 -0.000027 3 O -0.044843 0.002784 -0.000009 0.000001 0.000000 -0.000001 4 C 0.001618 0.006035 -0.000366 0.000002 0.000000 0.000002 5 C -0.000315 -0.000371 -0.000002 0.000000 0.000000 0.000000 6 H -0.000009 0.000003 0.000001 0.000000 0.000000 0.000000 7 H 0.000025 0.000009 -0.000004 0.000000 0.000000 0.000000 8 H 0.000038 0.000018 0.000003 0.000000 0.000000 0.000000 9 C 0.002177 0.000014 0.000026 0.000000 0.000000 0.000000 10 H 0.000845 -0.000023 -0.000006 0.000000 0.000000 0.000000 11 H -0.000173 -0.000035 0.000009 0.000000 0.000000 0.000000 12 H 0.000082 0.000003 0.000000 0.000000 0.000000 0.000000 13 O -0.000702 -0.040152 -0.002077 0.000232 0.000001 -0.000062 14 C -0.039508 -0.007335 -0.000265 0.000003 -0.000002 0.000084 15 C -0.008084 -0.000265 0.000003 0.000000 0.000000 0.000001 16 C -0.000131 0.000003 0.000000 0.000000 0.000000 0.000000 17 C 0.000022 -0.000002 0.000000 0.000000 0.000000 0.000000 18 C -0.000240 0.000084 0.000001 0.000000 0.000000 -0.000004 19 C 0.002970 -0.001282 0.000008 0.000002 0.000007 -0.000013 20 H 0.000255 0.000870 -0.000067 -0.000021 -0.000037 0.000197 21 H 0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000813 -0.000013 0.000000 0.000000 0.000000 0.000000 25 H 0.648108 0.001853 0.000152 -0.000028 -0.000001 -0.000224 26 C 0.001853 4.745723 0.512470 -0.015788 -0.036077 -0.015441 27 C 0.000152 0.512470 4.978575 0.519447 -0.033449 -0.045140 28 C -0.000028 -0.015788 0.519447 4.880962 0.542506 -0.025722 29 C -0.000001 -0.036077 -0.033449 0.542506 4.850574 0.554201 30 C -0.000224 -0.015441 -0.045140 -0.025722 0.554201 4.874926 31 C 0.003200 0.540850 -0.051624 -0.046376 -0.035979 0.515028 32 H 0.001935 -0.043323 0.005807 0.000321 0.004709 -0.043409 33 H 0.000005 0.003578 0.000843 0.004558 -0.042807 0.356671 34 H 0.000000 0.000614 0.004630 -0.043509 0.359334 -0.043192 35 H 0.000000 0.003936 -0.040017 0.357682 -0.043832 0.004627 36 H 0.000009 -0.045632 0.359941 -0.045006 0.004827 0.000291 37 H 0.007044 -0.039508 -0.008084 -0.000131 0.000022 -0.000240 31 32 33 34 35 36 1 C -0.058959 -0.012724 -0.000171 0.000007 -0.000175 -0.010139 2 C -0.009642 0.004915 -0.000001 0.000000 0.000001 0.000337 3 O 0.000052 0.000028 0.000000 0.000000 0.000000 0.000012 4 C 0.000080 -0.000012 0.000000 0.000000 0.000000 -0.000285 5 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 8 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 9 C -0.000019 0.000002 0.000000 0.000000 0.000000 0.000036 10 H 0.000007 -0.000002 0.000000 0.000000 0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.001789 0.000058 0.000000 0.000000 -0.000002 0.008452 14 C -0.001282 0.000870 -0.000001 0.000000 0.000000 -0.000013 15 C 0.000008 -0.000067 0.000000 0.000000 0.000000 0.000000 16 C 0.000002 -0.000021 0.000000 0.000000 0.000000 0.000000 17 C 0.000007 -0.000037 0.000000 0.000000 0.000000 0.000000 18 C -0.000013 0.000197 0.000000 0.000000 0.000000 0.000000 19 C -0.004506 0.005844 -0.000006 0.000000 0.000000 0.000002 20 H 0.005844 -0.000824 0.000007 0.000000 0.000000 0.000002 21 H -0.000006 0.000007 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 25 H 0.003200 0.001935 0.000005 0.000000 0.000000 0.000009 26 C 0.540850 -0.043323 0.003578 0.000614 0.003936 -0.045632 27 C -0.051624 0.005807 0.000843 0.004630 -0.040017 0.359941 28 C -0.046376 0.000321 0.004558 -0.043509 0.357682 -0.045006 29 C -0.035979 0.004709 -0.042807 0.359334 -0.043832 0.004827 30 C 0.515028 -0.043409 0.356671 -0.043192 0.004627 0.000291 31 C 4.999288 0.349963 -0.038711 0.004936 0.000828 0.005877 32 H 0.349963 0.592143 -0.005377 -0.000174 0.000017 -0.000161 33 H -0.038711 -0.005377 0.595771 -0.005579 -0.000187 0.000016 34 H 0.004936 -0.000174 -0.005579 0.599003 -0.005557 -0.000166 35 H 0.000828 0.000017 -0.000187 -0.005557 0.597200 -0.005525 36 H 0.005877 -0.000161 0.000016 -0.000166 -0.005525 0.581221 37 H 0.002970 0.000255 0.000004 0.000000 0.000003 0.000813 37 1 C 0.344546 2 C -0.062866 3 O -0.000702 4 C 0.001618 5 C 0.002177 6 H -0.000173 7 H 0.000082 8 H 0.000845 9 C -0.000315 10 H 0.000038 11 H -0.000009 12 H 0.000025 13 O -0.044843 14 C 0.001853 15 C 0.000152 16 C -0.000028 17 C -0.000001 18 C -0.000224 19 C 0.003200 20 H 0.001935 21 H 0.000005 22 H 0.000000 23 H 0.000000 24 H 0.000009 25 H 0.007044 26 C -0.039508 27 C -0.008084 28 C -0.000131 29 C 0.000022 30 C -0.000240 31 C 0.002970 32 H 0.000255 33 H 0.000004 34 H 0.000000 35 H 0.000003 36 H 0.000813 37 H 0.648108 Mulliken charges: 1 1 C 0.065943 2 C 0.065943 3 O -0.539901 4 C 0.549675 5 C -0.449832 6 H 0.151840 7 H 0.148490 8 H 0.153919 9 C -0.449832 10 H 0.153919 11 H 0.151840 12 H 0.148490 13 O -0.539901 14 C 0.115881 15 C -0.157179 16 C -0.134278 17 C -0.124335 18 C -0.139346 19 C -0.183617 20 H 0.139059 21 H 0.131386 22 H 0.129651 23 H 0.131002 24 H 0.145061 25 H 0.141420 26 C 0.115881 27 C -0.157179 28 C -0.134278 29 C -0.124335 30 C -0.139346 31 C -0.183617 32 H 0.139059 33 H 0.131386 34 H 0.129651 35 H 0.131002 36 H 0.145061 37 H 0.141420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.207363 2 C 0.207363 3 O -0.539901 4 C 0.549675 5 C 0.004416 9 C 0.004416 13 O -0.539901 14 C 0.115881 15 C -0.012118 16 C -0.003276 17 C 0.005316 18 C -0.007960 19 C -0.044559 26 C 0.115881 27 C -0.012118 28 C -0.003276 29 C 0.005316 30 C -0.007960 31 C -0.044559 Electronic spatial extent (au): = 5399.1514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6535 Tot= 0.6535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.1033 YY= -105.2487 ZZ= -104.0394 XY= -2.2986 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6395 YY= 1.2151 ZZ= 2.4244 XY= -2.2986 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 26.2325 XYY= 0.0000 XXY= 0.0000 XXZ= 9.7366 XZZ= 0.0000 YZZ= 0.0000 YYZ= -22.2419 XYZ= -9.2973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.2243 YYYY= -3735.4356 ZZZZ= -2673.2017 XXXY= 143.8377 XXXZ= 0.0000 YYYX= 32.9524 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -767.0804 XXZZ= -552.0537 YYZZ= -1067.2882 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 90.4791 N-N= 1.402112438601D+03 E-N=-4.683432943086D+03 KE= 8.014441250150D+02 Symmetry A KE= 4.176039773094D+02 Symmetry B KE= 3.838401477057D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C17H18O2\BESSELMAN\01-Jun-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C17H18O2 S,S hydrobenzoin acetal\\0,1\C\C,1,1.540056094\O,2,1.432317499,1,102.3896733\C,3,1.430 775713,2,109.1496654,1,-26.82674139,0\C,4,1.527200556,3,108.0022222,2, 129.8390949,0\H,5,1.094772311,4,110.3421411,3,60.08675377,0\H,5,1.0946 22427,4,110.3171403,3,-179.6781169,0\H,5,1.09386242,4,109.9463246,3,-5 9.5101486,0\C,4,1.527200556,5,113.0991729,6,-62.67265192,0\H,9,1.09386 242,4,109.9463246,5,177.7304457,0\H,9,1.094772311,4,110.3421411,5,-62. 67265192,0\H,9,1.094622427,4,110.3171403,5,57.56247746,0\O,1,1.4323174 99,2,102.3896733,3,32.15856357,0\C,2,1.517320508,1,118.0379926,13,151. 1562942,0\C,14,1.402895268,2,118.5908804,1,-160.3141728,0\C,15,1.39306 8866,14,120.7171059,2,-179.2424661,0\C,16,1.397431893,15,120.2209038,1 4,0.14292947,0\C,17,1.393637694,16,119.5120536,15,-0.14763319,0\C,14,1 .399674623,2,122.7385734,1,20.46116004,0\H,19,1.085822028,14,120.28002 8,2,-0.60202094,0\H,18,1.086822065,19,119.5376763,14,179.9276195,0\H,1 7,1.086764517,18,120.2514911,19,179.8900163,0\H,16,1.086938554,17,120. 0706426,18,179.7485833,0\H,15,1.085601267,14,119.1546995,2,1.73261238, 0\H,2,1.102568588,1,108.6257795,13,-83.16603657,0\C,1,1.517320508,2,11 8.0379926,3,151.1562942,0\C,26,1.402895268,1,118.5908804,2,-160.314172 8,0\C,27,1.393068866,26,120.7171059,1,-179.2424661,0\C,28,1.397431893, 27,120.2209038,26,0.14292947,0\C,29,1.393637694,28,119.5120536,27,-0.1 4763319,0\C,30,1.397769924,29,120.2441471,28,-0.00392917,0\H,31,1.0858 22028,30,119.0798163,29,179.8263552,0\H,30,1.086822065,29,120.2177572, 28,-179.7672561,0\H,29,1.086764517,28,120.2363699,27,179.958405,0\H,28 ,1.086938554,27,119.7083727,26,-179.7536635,0\H,27,1.085601267,26,119. 1546995,1,1.73261238,0\H,1,1.102568588,2,108.6257795,3,-83.16603657,0\ \Version=EM64L-G09RevD.01\State=1-A\HF=-809.0911277\RMSD=8.122e-09\Dip ole=-0.2470329,0.0712056,0.\Quadrupole=1.4526781,-2.4081228,0.9554448, -1.2136892,0.4576195,1.5876144\PG=C02 [C2(C1),X(C16H18O2)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 11 minutes 40.1 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sat Jun 1 17:15:34 2019.