Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672934/Gau-12265.inp" -scrdir="/scratch/webmo-13362/672934/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12266. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------------- C17H14O trans,trans-dibenzylacetone ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 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 22 B22 21 A21 20 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 23 B25 24 A24 19 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 19 A27 24 D26 0 H 18 B29 17 A28 1 D27 0 H 17 B30 1 A29 2 D28 0 O 1 B31 2 A30 3 D29 0 Variables: B1 1.48261 B2 1.34188 B3 1.45945 B4 1.40437 B5 1.38548 B6 1.39458 B7 1.39021 B8 1.38896 B9 1.08415 B10 1.08341 B11 1.08341 B12 1.08357 B13 1.08289 B14 1.08707 B15 1.08443 B16 1.48261 B17 1.34188 B18 1.45945 B19 1.40437 B20 1.38548 B21 1.39458 B22 1.39021 B23 1.40265 B24 1.08415 B25 1.08341 B26 1.08341 B27 1.08357 B28 1.08289 B29 1.08707 B30 1.08443 B31 1.22537 A1 121.13799 A2 128.0963 A3 123.36363 A4 120.8033 A5 120.34389 A6 119.65915 A7 119.97088 A8 119.85228 A9 120.16114 A10 120.10628 A11 119.73892 A12 119.9471 A13 115.9243 A14 117.24018 A15 115.76201 A16 121.13799 A17 128.0963 A18 123.36363 A19 120.8033 A20 120.34389 A21 119.65915 A22 118.0652 A23 118.99015 A24 119.86798 A25 120.23456 A26 119.91719 A27 119.9471 A28 115.9243 A29 117.24018 A30 122.119 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 180. D15 180. D16 180. D17 0. D18 180. D19 0. D20 0. D21 0. D22 180. D23 180. D24 180. D25 180. D26 180. D27 0. D28 0. D29 0. 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 1.482613 3 6 0 1.148550 0.000000 2.176502 4 6 0 1.325359 0.000000 3.625207 5 6 0 0.254641 0.000000 4.533947 6 6 0 0.483756 0.000000 5.900353 7 6 0 1.787228 0.000000 6.396153 8 6 0 2.859705 0.000000 5.511580 9 6 0 2.629391 0.000000 4.141848 10 1 0 3.467183 0.000000 3.453750 11 1 0 3.875673 0.000000 5.887867 12 1 0 1.961957 0.000000 7.465380 13 1 0 -0.355264 0.000000 6.586046 14 1 0 -0.764667 0.000000 4.168360 15 1 0 2.060891 0.000000 1.585430 16 1 0 -0.964159 0.000000 1.978979 17 6 0 -1.335252 0.000000 -0.644394 18 6 0 -1.460974 0.000000 -1.980374 19 6 0 -2.688841 0.000000 -2.769266 20 6 0 -3.972629 0.000000 -2.199939 21 6 0 -5.103643 0.000000 -3.000169 22 6 0 -4.983631 0.000000 -4.389575 23 6 0 -3.720844 0.000000 -4.970991 24 6 0 -2.587355 0.000000 -4.168236 25 1 0 -1.603517 0.000000 -4.623688 26 1 0 -3.618156 0.000000 -6.049526 27 1 0 -5.870642 0.000000 -5.011661 28 1 0 -6.085850 0.000000 -2.542567 29 1 0 -4.086406 0.000000 -1.123046 30 1 0 -0.532116 0.000000 -2.545135 31 1 0 -2.201339 0.000000 0.008197 32 8 0 1.037821 0.000000 -0.651503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482613 0.000000 3 C 2.460960 1.341882 0.000000 4 C 3.859883 2.519381 1.459454 0.000000 5 C 4.541092 3.061940 2.521234 1.404366 0.000000 6 C 5.920151 4.444147 3.782726 2.425817 1.385482 7 C 6.641156 5.228485 4.267712 2.809175 2.411770 8 C 6.209301 4.940697 3.748439 2.431588 2.782467 9 C 4.905976 3.739682 2.460787 1.402647 2.406902 10 H 4.893848 3.988326 2.647154 2.148676 3.389285 11 H 7.048959 5.867461 4.605587 3.409360 3.865873 12 H 7.718885 6.296251 5.351062 3.892582 3.392379 13 H 6.595621 5.115783 4.658920 3.404565 2.140816 14 H 4.237917 2.792481 2.761865 2.159450 1.082886 15 H 2.600165 2.063454 1.087075 2.168340 3.457787 16 H 2.201354 1.084427 2.121922 2.819922 2.830783 17 C 1.482613 2.511386 3.758554 5.030740 5.416916 18 C 2.460960 3.758554 4.908078 6.259887 6.736446 19 C 3.859883 5.030740 6.259887 7.550038 7.874071 20 C 4.541092 5.416916 6.736446 7.874071 7.950788 21 C 5.920151 6.792828 8.117132 9.231883 9.245221 22 C 6.641156 7.701895 8.984265 10.200004 10.347403 23 C 6.209301 7.449408 8.648563 9.967887 10.302830 24 C 4.905976 6.215023 7.362926 8.720498 9.154503 25 H 4.893848 6.313333 7.335969 8.753432 9.344250 26 H 7.048959 8.356086 9.507314 10.864566 11.269803 27 H 7.718885 8.754429 10.046827 11.241793 11.341857 28 H 6.595621 7.296550 8.637485 9.641962 9.501519 29 H 4.237917 4.846460 6.188035 7.199521 7.130656 30 H 2.600165 4.062745 5.011835 6.443859 7.122666 31 H 2.201354 2.649490 3.990401 5.051767 5.149199 32 O 1.225369 2.373084 2.830172 4.286365 5.244260 6 7 8 9 10 6 C 0.000000 7 C 1.394580 0.000000 8 C 2.407546 1.390207 0.000000 9 C 2.774183 2.406477 1.388960 0.000000 10 H 3.858329 3.388212 2.145622 1.084147 0.000000 11 H 3.391940 2.149409 1.083413 2.145181 2.468155 12 H 2.152763 1.083411 2.150183 3.389888 4.284727 13 H 1.083572 2.150890 3.389764 3.857754 4.941900 14 H 2.135032 3.387510 3.865270 3.394162 4.291763 15 H 4.594118 4.818500 4.006589 2.618867 2.338436 16 H 4.180148 5.203994 5.205882 4.194235 4.670305 17 C 6.792828 7.701895 7.449408 6.215023 6.313333 18 C 8.117132 8.984265 8.648563 7.362926 7.335969 19 C 9.231883 10.200004 9.967887 8.720498 8.753432 20 C 9.245221 10.347403 10.302830 9.154503 9.344250 21 C 10.508964 11.652251 11.656105 10.526548 10.729033 22 C 11.652251 12.734852 12.631342 11.434303 11.529702 23 C 11.656105 12.631342 12.376910 11.107173 11.074475 24 C 10.526548 11.434303 11.107173 9.811826 9.734070 25 H 10.729033 11.529702 11.074475 9.734070 9.537138 26 H 12.634291 13.568828 13.252239 11.953909 11.853873 27 H 12.627368 13.739766 13.673242 12.491488 12.603895 28 H 10.697786 11.911593 12.037119 10.983479 11.279019 29 H 8.379411 9.541379 9.605556 8.533524 8.831975 30 H 8.506366 9.237206 8.741573 7.396679 7.209786 31 H 6.475125 7.530912 7.476723 6.357910 6.633550 32 O 6.575242 7.087388 6.426730 5.050674 4.770211 11 12 13 14 15 11 H 0.000000 12 H 2.480092 0.000000 13 H 4.288156 2.478455 0.000000 14 H 4.948683 4.278413 2.452104 0.000000 15 H 4.669518 5.880783 5.553734 3.828225 0.000000 16 H 6.221204 6.217938 4.647130 2.198451 3.050542 17 C 8.356086 8.754429 7.296550 4.846460 4.062745 18 C 9.507314 10.046827 8.637485 6.188035 5.011835 19 C 10.864566 11.241793 9.641962 7.199521 6.443859 20 C 11.269803 11.341857 9.501519 7.130656 7.122666 21 C 12.634291 12.627368 10.697786 8.379411 8.506366 22 C 13.568828 13.739766 11.911593 9.541379 9.237206 23 C 13.252239 13.673242 12.037119 9.605556 8.741573 24 C 11.953909 12.491488 10.983479 8.533524 7.396679 25 H 11.853873 12.603895 11.279019 8.831975 7.209786 26 H 14.094638 14.621572 13.050063 10.608845 9.515467 27 H 14.621572 14.731808 12.842360 10.504464 10.316531 28 H 13.050063 12.842360 10.778274 8.564551 9.132893 29 H 10.608845 10.504464 8.564551 6.247634 6.717521 30 H 9.515467 10.316531 9.132893 6.717521 4.877012 31 H 8.455802 8.540645 6.831990 4.401248 4.544696 32 O 7.128588 8.169323 7.370401 5.145877 2.459785 16 17 18 19 20 16 H 0.000000 17 C 2.649490 0.000000 18 C 3.990401 1.341882 0.000000 19 C 5.051767 2.519381 1.459454 0.000000 20 C 5.149199 3.061940 2.521234 1.404366 0.000000 21 C 6.475125 4.444147 3.782726 2.425817 1.385482 22 C 7.530912 5.228485 4.267712 2.809175 2.411770 23 C 7.476723 4.940697 3.748439 2.431588 2.782467 24 C 6.357910 3.739682 2.460787 1.402647 2.406902 25 H 6.633550 3.988326 2.647154 2.148676 3.389285 26 H 8.455802 5.867461 4.605587 3.409360 3.865873 27 H 8.540645 6.296251 5.351062 3.892582 3.392379 28 H 6.831990 5.115783 4.658920 3.404565 2.140816 29 H 4.401248 2.792481 2.761865 2.159450 1.082886 30 H 4.544696 2.063454 1.087075 2.168340 3.457787 31 H 2.326928 1.084427 2.121922 2.819922 2.830783 32 O 3.305656 2.373084 2.830172 4.286365 5.244260 21 22 23 24 25 21 C 0.000000 22 C 1.394580 0.000000 23 C 2.407546 1.390207 0.000000 24 C 2.774183 2.406477 1.388960 0.000000 25 H 3.858329 3.388212 2.145622 1.084147 0.000000 26 H 3.391940 2.149409 1.083413 2.145181 2.468155 27 H 2.152763 1.083411 2.150183 3.389888 4.284727 28 H 1.083572 2.150890 3.389764 3.857754 4.941900 29 H 2.135032 3.387510 3.865270 3.394162 4.291763 30 H 4.594118 4.818500 4.006589 2.618867 2.338436 31 H 4.180148 5.203994 5.205882 4.194235 4.670305 32 O 6.575242 7.087388 6.426730 5.050674 4.770211 26 27 28 29 30 26 H 0.000000 27 H 2.480092 0.000000 28 H 4.288156 2.478455 0.000000 29 H 4.948683 4.278413 2.452104 0.000000 30 H 4.669518 5.880783 5.553734 3.828225 0.000000 31 H 6.221204 6.217938 4.647130 2.198451 3.050542 32 O 7.128588 8.169323 7.370401 5.145877 2.459785 31 32 31 H 0.000000 32 O 3.305656 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.938868 2 6 0 -0.000000 -1.255693 0.150593 3 6 0 -0.000000 -2.454039 0.754426 4 6 0 -0.000000 -3.775019 0.133927 5 6 0 -0.000000 -3.975394 -1.256071 6 6 0 -0.000000 -5.254482 -1.788513 7 6 0 -0.000000 -6.367426 -0.948150 8 6 0 -0.000000 -6.188455 0.430489 9 6 0 -0.000000 -4.905913 0.963684 10 1 0 -0.000000 -4.768569 2.039096 11 1 0 -0.000000 -7.047319 1.090895 12 1 0 -0.000000 -7.365904 -1.368650 13 1 0 -0.000000 -5.389137 -2.863686 14 1 0 -0.000000 -3.123817 -1.924995 15 1 0 -0.000000 -2.438506 1.841390 16 1 0 -0.000000 -1.163464 -0.929905 17 6 0 0.000000 1.255693 0.150593 18 6 0 0.000000 2.454039 0.754426 19 6 0 0.000000 3.775019 0.133927 20 6 0 0.000000 3.975394 -1.256071 21 6 0 0.000000 5.254482 -1.788513 22 6 0 0.000000 6.367426 -0.948150 23 6 0 0.000000 6.188455 0.430489 24 6 0 0.000000 4.905913 0.963684 25 1 0 0.000000 4.768569 2.039096 26 1 0 0.000000 7.047319 1.090895 27 1 0 0.000000 7.365904 -1.368650 28 1 0 0.000000 5.389137 -2.863686 29 1 0 0.000000 3.123817 -1.924995 30 1 0 0.000000 2.438506 1.841390 31 1 0 0.000000 1.163464 -0.929905 32 8 0 -0.000000 -0.000000 2.164237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6295412 0.1152686 0.1076535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1049.9859001718 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.64D-06 NBF= 213 75 83 199 NBsUse= 565 1.00D-06 EigRej= 8.52D-07 NBFU= 211 75 83 196 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -731.652454990 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 565 NBasis= 570 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 565 NOA= 62 NOB= 62 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.13575253D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 32 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.04D-12 3.33D-08 XBig12= 2.95D+02 3.06D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.04D-12 3.33D-08 XBig12= 1.73D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 1.04D-12 3.33D-08 XBig12= 6.69D-03 4.32D-02. 3 vectors produced by pass 3 Test12= 1.04D-12 3.33D-08 XBig12= 2.67D-05 2.11D-03. 3 vectors produced by pass 4 Test12= 1.04D-12 3.33D-08 XBig12= 1.26D-07 1.87D-04. 3 vectors produced by pass 5 Test12= 1.04D-12 3.33D-08 XBig12= 3.31D-10 4.27D-06. 3 vectors produced by pass 6 Test12= 1.04D-12 3.33D-08 XBig12= 7.18D-13 2.15D-07. InvSVY: IOpt=1 It= 1 EMax= 2.30D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = -6.6911 Anisotropy = 158.3069 XX= 98.8468 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -90.9911 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -27.9290 Eigenvalues: -90.9911 -27.9290 98.8468 2 C Isotropic = 54.0998 Anisotropy = 123.9761 XX= 136.7505 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 54.3167 ZY= -40.9121 XZ= -0.0000 YZ= -32.8441 ZZ= -28.7678 Eigenvalues: -42.7751 68.3240 136.7505 3 C Isotropic = 32.3451 Anisotropy = 167.9491 XX= 144.3112 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 9.3376 ZY= -42.4939 XZ= 0.0000 YZ= -26.9454 ZZ= -56.6135 Eigenvalues: -71.5216 24.2456 144.3112 4 C Isotropic = 41.6178 Anisotropy = 198.7075 XX= 174.0894 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -45.4261 ZY= -19.9900 XZ= -0.0000 YZ= -19.0874 ZZ= -3.8099 Eigenvalues: -53.1616 3.9256 174.0894 5 C Isotropic = 53.8014 Anisotropy = 180.7042 XX= 174.2708 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -15.0321 ZY= 46.4422 XZ= -0.0000 YZ= 44.9705 ZZ= 2.1654 Eigenvalues: -52.9415 40.0748 174.2708 6 C Isotropic = 50.0663 Anisotropy = 183.9208 XX= 172.6802 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 38.6590 ZY= -11.5612 XZ= -0.0000 YZ= -11.2602 ZZ= -61.1403 Eigenvalues: -62.4283 39.9471 172.6802 7 C Isotropic = 47.6955 Anisotropy = 186.8312 XX= 172.2496 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -49.6418 ZY= -34.5527 XZ= 0.0000 YZ= -34.1882 ZZ= 20.4787 Eigenvalues: -63.6789 34.5157 172.2496 8 C Isotropic = 49.2754 Anisotropy = 183.9703 XX= 171.9223 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -25.9161 ZY= 49.7123 XZ= 0.0000 YZ= 48.8892 ZZ= 1.8200 Eigenvalues: -63.2622 39.1661 171.9223 9 C Isotropic = 43.7379 Anisotropy = 169.8563 XX= 156.9754 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 33.0519 ZY= -7.0557 XZ= -0.0000 YZ= -9.0319 ZZ= -58.8136 Eigenvalues: -59.5126 33.7509 156.9754 10 H Isotropic = 24.2053 Anisotropy = 7.1222 XX= 20.8615 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.9145 ZY= -0.8794 XZ= 0.0000 YZ= -0.0953 ZZ= 22.8398 Eigenvalues: 20.8615 22.8009 28.9534 11 H Isotropic = 24.2663 Anisotropy = 5.3800 XX= 21.1515 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.4292 ZY= 1.9761 XZ= -0.0000 YZ= 2.0050 ZZ= 26.2182 Eigenvalues: 21.1515 23.7945 27.8530 12 H Isotropic = 24.3075 Anisotropy = 5.1820 XX= 21.3848 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 24.4069 ZY= -1.4586 XZ= -0.0000 YZ= -1.4523 ZZ= 27.1308 Eigenvalues: 21.3848 23.7756 27.7622 13 H Isotropic = 24.3224 Anisotropy = 5.7544 XX= 21.0246 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.1391 ZY= -0.2586 XZ= -0.0000 YZ= -0.3257 ZZ= 23.8036 Eigenvalues: 21.0246 23.7841 28.1587 14 H Isotropic = 23.6944 Anisotropy = 8.2398 XX= 19.4236 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.4669 ZY= 3.9294 XZ= -0.0000 YZ= 2.6642 ZZ= 25.1927 Eigenvalues: 19.4236 22.4720 29.1876 15 H Isotropic = 23.6802 Anisotropy = 7.8828 XX= 20.6897 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 28.8393 ZY= -1.1197 XZ= -0.0000 YZ= -0.5701 ZZ= 21.5118 Eigenvalues: 20.6897 21.4156 28.9355 16 H Isotropic = 24.6646 Anisotropy = 9.3224 XX= 21.7012 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 30.8284 ZY= -1.2513 XZ= 0.0000 YZ= -0.1372 ZZ= 21.4643 Eigenvalues: 21.4131 21.7012 30.8796 17 C Isotropic = 54.0998 Anisotropy = 123.9761 XX= 136.7505 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 54.3167 ZY= 40.9121 XZ= -0.0000 YZ= 32.8441 ZZ= -28.7678 Eigenvalues: -42.7751 68.3240 136.7505 18 C Isotropic = 32.3451 Anisotropy = 167.9491 XX= 144.3112 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 9.3376 ZY= 42.4939 XZ= 0.0000 YZ= 26.9454 ZZ= -56.6135 Eigenvalues: -71.5216 24.2456 144.3112 19 C Isotropic = 41.6178 Anisotropy = 198.7075 XX= 174.0894 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -45.4261 ZY= 19.9900 XZ= -0.0000 YZ= 19.0874 ZZ= -3.8099 Eigenvalues: -53.1616 3.9256 174.0894 20 C Isotropic = 53.8014 Anisotropy = 180.7042 XX= 174.2708 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -15.0321 ZY= -46.4422 XZ= -0.0000 YZ= -44.9705 ZZ= 2.1654 Eigenvalues: -52.9415 40.0748 174.2708 21 C Isotropic = 50.0663 Anisotropy = 183.9208 XX= 172.6802 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 38.6590 ZY= 11.5612 XZ= -0.0000 YZ= 11.2602 ZZ= -61.1403 Eigenvalues: -62.4283 39.9471 172.6802 22 C Isotropic = 47.6955 Anisotropy = 186.8312 XX= 172.2496 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= -49.6418 ZY= 34.5527 XZ= -0.0000 YZ= 34.1882 ZZ= 20.4787 Eigenvalues: -63.6789 34.5157 172.2496 23 C Isotropic = 49.2754 Anisotropy = 183.9703 XX= 171.9223 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= -25.9161 ZY= -49.7123 XZ= -0.0000 YZ= -48.8892 ZZ= 1.8200 Eigenvalues: -63.2622 39.1661 171.9223 24 C Isotropic = 43.7379 Anisotropy = 169.8563 XX= 156.9754 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 33.0519 ZY= 7.0557 XZ= 0.0000 YZ= 9.0319 ZZ= -58.8136 Eigenvalues: -59.5126 33.7509 156.9754 25 H Isotropic = 24.2053 Anisotropy = 7.1222 XX= 20.8615 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 28.9145 ZY= 0.8794 XZ= -0.0000 YZ= 0.0953 ZZ= 22.8398 Eigenvalues: 20.8615 22.8009 28.9534 26 H Isotropic = 24.2663 Anisotropy = 5.3800 XX= 21.1515 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.4292 ZY= -1.9761 XZ= -0.0000 YZ= -2.0050 ZZ= 26.2182 Eigenvalues: 21.1515 23.7945 27.8530 27 H Isotropic = 24.3075 Anisotropy = 5.1820 XX= 21.3848 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 24.4069 ZY= 1.4586 XZ= 0.0000 YZ= 1.4523 ZZ= 27.1308 Eigenvalues: 21.3848 23.7756 27.7622 28 H Isotropic = 24.3224 Anisotropy = 5.7544 XX= 21.0246 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.1391 ZY= 0.2586 XZ= 0.0000 YZ= 0.3257 ZZ= 23.8036 Eigenvalues: 21.0246 23.7841 28.1587 29 H Isotropic = 23.6944 Anisotropy = 8.2398 XX= 19.4236 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 26.4669 ZY= -3.9294 XZ= -0.0000 YZ= -2.6642 ZZ= 25.1927 Eigenvalues: 19.4236 22.4720 29.1876 30 H Isotropic = 23.6802 Anisotropy = 7.8828 XX= 20.6897 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 28.8393 ZY= 1.1197 XZ= -0.0000 YZ= 0.5701 ZZ= 21.5118 Eigenvalues: 20.6897 21.4156 28.9355 31 H Isotropic = 24.6646 Anisotropy = 9.3224 XX= 21.7012 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 30.8284 ZY= 1.2513 XZ= 0.0000 YZ= 0.1372 ZZ= 21.4643 Eigenvalues: 21.4131 21.7012 30.8796 32 O Isotropic = -206.3622 Anisotropy = 934.1425 XX= 416.3994 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -311.0550 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -724.4311 Eigenvalues: -724.4311 -311.0550 416.3994 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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.09541 -10.25185 -10.19723 -10.19723 -10.19402 Alpha occ. eigenvalues -- -10.19401 -10.18816 -10.18816 -10.18804 -10.18804 Alpha occ. eigenvalues -- -10.18742 -10.18742 -10.18678 -10.18678 -10.18578 Alpha occ. eigenvalues -- -10.18578 -10.17826 -10.17825 -1.02845 -0.87735 Alpha occ. eigenvalues -- -0.87731 -0.81434 -0.80830 -0.76441 -0.76351 Alpha occ. eigenvalues -- -0.75997 -0.74316 -0.67501 -0.63861 -0.62394 Alpha occ. eigenvalues -- -0.62088 -0.60069 -0.56702 -0.53470 -0.52919 Alpha occ. eigenvalues -- -0.52771 -0.49922 -0.47902 -0.47351 -0.46592 Alpha occ. eigenvalues -- -0.46220 -0.44347 -0.43820 -0.43650 -0.42937 Alpha occ. eigenvalues -- -0.41919 -0.40691 -0.39258 -0.38898 -0.38632 Alpha occ. eigenvalues -- -0.38234 -0.36718 -0.36152 -0.35409 -0.35409 Alpha occ. eigenvalues -- -0.31787 -0.30937 -0.27097 -0.27096 -0.25313 Alpha occ. eigenvalues -- -0.24533 -0.23965 Alpha virt. eigenvalues -- -0.09834 -0.05226 -0.02657 -0.02575 -0.00398 Alpha virt. eigenvalues -- -0.00155 0.00109 0.00812 0.01914 0.02048 Alpha virt. eigenvalues -- 0.03008 0.03452 0.03668 0.04228 0.04474 Alpha virt. eigenvalues -- 0.04712 0.05274 0.05575 0.05599 0.06357 Alpha virt. eigenvalues -- 0.06744 0.07187 0.07497 0.07872 0.08415 Alpha virt. eigenvalues -- 0.08825 0.09000 0.09653 0.10105 0.10699 Alpha virt. eigenvalues -- 0.11264 0.11988 0.12532 0.12594 0.13148 Alpha virt. eigenvalues -- 0.13166 0.13587 0.13705 0.14360 0.14702 Alpha virt. eigenvalues -- 0.14725 0.14932 0.15218 0.15245 0.15553 Alpha virt. eigenvalues -- 0.15617 0.16534 0.17070 0.17351 0.17429 Alpha virt. eigenvalues -- 0.17469 0.17735 0.18771 0.18912 0.19010 Alpha virt. eigenvalues -- 0.19509 0.19564 0.19922 0.19930 0.20079 Alpha virt. eigenvalues -- 0.20479 0.21035 0.21296 0.22216 0.22233 Alpha virt. eigenvalues -- 0.22660 0.22987 0.23313 0.23527 0.23712 Alpha virt. eigenvalues -- 0.23844 0.23978 0.24228 0.24557 0.25331 Alpha virt. eigenvalues -- 0.25375 0.26488 0.26848 0.27249 0.28460 Alpha virt. eigenvalues -- 0.28921 0.29766 0.30427 0.30468 0.30706 Alpha virt. eigenvalues -- 0.30780 0.31399 0.31600 0.31779 0.32380 Alpha virt. eigenvalues -- 0.32499 0.34709 0.34897 0.35240 0.35278 Alpha virt. eigenvalues -- 0.35892 0.37414 0.38982 0.41063 0.41690 Alpha virt. eigenvalues -- 0.42202 0.43727 0.44479 0.44547 0.45859 Alpha virt. eigenvalues -- 0.46218 0.46691 0.48381 0.48881 0.49480 Alpha virt. eigenvalues -- 0.49860 0.50558 0.50662 0.50747 0.50803 Alpha virt. eigenvalues -- 0.51535 0.51681 0.52069 0.52336 0.52542 Alpha virt. eigenvalues -- 0.52823 0.52935 0.53479 0.53845 0.54585 Alpha virt. eigenvalues -- 0.55059 0.55084 0.55986 0.56152 0.56758 Alpha virt. eigenvalues -- 0.56841 0.57577 0.58426 0.58933 0.59796 Alpha virt. eigenvalues -- 0.59830 0.60246 0.60625 0.61523 0.62901 Alpha virt. eigenvalues -- 0.62919 0.63025 0.63439 0.63514 0.63962 Alpha virt. eigenvalues -- 0.64591 0.64808 0.65842 0.66820 0.67063 Alpha virt. eigenvalues -- 0.67787 0.68229 0.68366 0.68969 0.69292 Alpha virt. eigenvalues -- 0.70298 0.70430 0.70858 0.71914 0.72560 Alpha virt. eigenvalues -- 0.73394 0.74226 0.74686 0.75228 0.75472 Alpha virt. eigenvalues -- 0.75856 0.76115 0.76127 0.77389 0.77874 Alpha virt. eigenvalues -- 0.78318 0.79062 0.79320 0.79761 0.80083 Alpha virt. eigenvalues -- 0.80864 0.80883 0.81684 0.82312 0.82597 Alpha virt. eigenvalues -- 0.82689 0.82786 0.83923 0.83928 0.84003 Alpha virt. eigenvalues -- 0.84201 0.84491 0.85911 0.86453 0.87538 Alpha virt. eigenvalues -- 0.87552 0.89044 0.89295 0.91343 0.92098 Alpha virt. eigenvalues -- 0.93304 0.93530 0.95584 0.96937 0.99155 Alpha virt. eigenvalues -- 1.00506 1.00565 1.02652 1.03896 1.05672 Alpha virt. eigenvalues -- 1.06821 1.06908 1.07696 1.09799 1.10627 Alpha virt. eigenvalues -- 1.11048 1.13030 1.13218 1.13496 1.14285 Alpha virt. eigenvalues -- 1.15284 1.16954 1.16986 1.17730 1.18016 Alpha virt. eigenvalues -- 1.20134 1.20979 1.21507 1.21854 1.22388 Alpha virt. eigenvalues -- 1.22570 1.23520 1.24182 1.25403 1.26796 Alpha virt. eigenvalues -- 1.28016 1.28433 1.28709 1.31213 1.31686 Alpha virt. eigenvalues -- 1.32170 1.32348 1.32480 1.32831 1.33993 Alpha virt. eigenvalues -- 1.34332 1.34672 1.35015 1.36179 1.36568 Alpha virt. eigenvalues -- 1.38242 1.38802 1.40904 1.41813 1.44209 Alpha virt. eigenvalues -- 1.46982 1.47462 1.47754 1.48279 1.49395 Alpha virt. eigenvalues -- 1.51258 1.53662 1.55470 1.56259 1.56313 Alpha virt. eigenvalues -- 1.58143 1.59360 1.59632 1.59684 1.61022 Alpha virt. eigenvalues -- 1.61604 1.63920 1.65687 1.66364 1.66515 Alpha virt. eigenvalues -- 1.67185 1.69850 1.71178 1.71785 1.74252 Alpha virt. eigenvalues -- 1.74646 1.74745 1.77165 1.77297 1.78426 Alpha virt. eigenvalues -- 1.79818 1.81281 1.85437 1.86482 1.88935 Alpha virt. eigenvalues -- 1.89553 1.89881 1.93109 1.93870 1.95149 Alpha virt. eigenvalues -- 1.96933 1.99652 2.01732 2.08453 2.09083 Alpha virt. eigenvalues -- 2.09765 2.17110 2.18545 2.18886 2.19972 Alpha virt. eigenvalues -- 2.21559 2.21922 2.25995 2.26485 2.32874 Alpha virt. eigenvalues -- 2.33046 2.33286 2.33907 2.38527 2.41894 Alpha virt. eigenvalues -- 2.47712 2.51361 2.54315 2.58081 2.58375 Alpha virt. eigenvalues -- 2.60207 2.62856 2.62986 2.64561 2.65974 Alpha virt. eigenvalues -- 2.66195 2.66395 2.69293 2.71135 2.71160 Alpha virt. eigenvalues -- 2.72502 2.72991 2.73471 2.73790 2.75355 Alpha virt. eigenvalues -- 2.75995 2.76014 2.76191 2.76803 2.79724 Alpha virt. eigenvalues -- 2.80558 2.81764 2.82853 2.83003 2.83142 Alpha virt. eigenvalues -- 2.83263 2.84090 2.84718 2.86160 2.86270 Alpha virt. eigenvalues -- 2.89707 2.90184 2.93107 2.93887 2.95653 Alpha virt. eigenvalues -- 2.96587 2.97000 2.97459 2.98982 3.04773 Alpha virt. eigenvalues -- 3.07694 3.08514 3.09502 3.09559 3.10200 Alpha virt. eigenvalues -- 3.10633 3.11433 3.11989 3.12591 3.12912 Alpha virt. eigenvalues -- 3.16203 3.18235 3.18986 3.19204 3.21023 Alpha virt. eigenvalues -- 3.21723 3.23407 3.24526 3.25624 3.27075 Alpha virt. eigenvalues -- 3.27682 3.28497 3.28726 3.28868 3.28919 Alpha virt. eigenvalues -- 3.29633 3.31538 3.31839 3.32448 3.33474 Alpha virt. eigenvalues -- 3.33768 3.34528 3.35064 3.36846 3.37898 Alpha virt. eigenvalues -- 3.38449 3.42985 3.43786 3.43889 3.45245 Alpha virt. eigenvalues -- 3.46878 3.46959 3.48850 3.48925 3.50088 Alpha virt. eigenvalues -- 3.50321 3.51412 3.51951 3.52416 3.54707 Alpha virt. eigenvalues -- 3.55411 3.56439 3.56572 3.56924 3.58728 Alpha virt. eigenvalues -- 3.58831 3.59344 3.60524 3.60585 3.61386 Alpha virt. eigenvalues -- 3.61689 3.62373 3.62802 3.64636 3.66662 Alpha virt. eigenvalues -- 3.67278 3.67642 3.68482 3.68974 3.69310 Alpha virt. eigenvalues -- 3.69340 3.73852 3.74086 3.74476 3.75083 Alpha virt. eigenvalues -- 3.75175 3.75899 3.76372 3.78214 3.81121 Alpha virt. eigenvalues -- 3.82109 3.82788 3.84530 3.85961 3.86447 Alpha virt. eigenvalues -- 3.86778 3.87764 3.88464 3.91200 3.91624 Alpha virt. eigenvalues -- 3.93096 3.93708 3.94433 3.96479 3.96493 Alpha virt. eigenvalues -- 3.99149 4.02101 4.03830 4.11693 4.12071 Alpha virt. eigenvalues -- 4.13151 4.14046 4.15403 4.20876 4.25181 Alpha virt. eigenvalues -- 4.26501 4.31600 4.52533 4.53636 4.54927 Alpha virt. eigenvalues -- 4.57007 4.58962 4.64927 4.66482 4.76583 Alpha virt. eigenvalues -- 4.81376 4.81415 4.83525 5.07356 5.08426 Alpha virt. eigenvalues -- 5.19192 5.28984 5.29374 5.44489 6.07815 Alpha virt. eigenvalues -- 6.82693 6.91336 7.06860 7.27234 7.34651 Alpha virt. eigenvalues -- 23.66216 23.68193 23.84189 23.92040 23.98454 Alpha virt. eigenvalues -- 23.99557 24.01243 24.04009 24.04580 24.06776 Alpha virt. eigenvalues -- 24.06811 24.12849 24.12969 24.14250 24.15131 Alpha virt. eigenvalues -- 24.22191 24.26189 50.06550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.228762 -0.037788 -0.255486 -0.023684 -0.124334 0.163330 2 C -0.037788 6.212527 0.655017 -0.332324 0.247757 -0.166263 3 C -0.255486 0.655017 5.582920 0.173767 0.268538 -0.102535 4 C -0.023684 -0.332324 0.173767 5.027614 0.080255 0.113490 5 C -0.124334 0.247757 0.268538 0.080255 6.931818 -0.933952 6 C 0.163330 -0.166263 -0.102535 0.113490 -0.933952 6.578987 7 C -0.018640 0.015229 -0.047933 -0.257289 0.189773 0.307581 8 C 0.012574 -0.158027 -0.012671 0.067886 -0.447145 0.418395 9 C -0.116808 -0.049761 -0.343863 0.553556 -0.045483 -0.411762 10 H 0.000890 0.008451 -0.005409 -0.067202 0.009683 -0.006899 11 H -0.000014 0.000323 0.003022 0.013925 -0.005348 0.017393 12 H -0.000065 -0.000142 -0.001421 -0.003194 0.020252 -0.067758 13 H 0.000198 0.000205 0.002536 0.027881 -0.033039 0.390994 14 H -0.003384 0.012321 -0.012574 -0.044828 0.424191 -0.081371 15 H 0.003797 -0.029798 0.408629 -0.091851 -0.000480 0.005197 16 H -0.004657 0.292923 -0.012003 -0.038071 0.010906 0.024470 17 C -0.037788 -0.433433 -0.270296 -0.012024 -0.047758 0.036962 18 C -0.255486 -0.270296 0.120979 0.060131 -0.014729 0.001958 19 C -0.023684 -0.012024 0.060131 0.006167 -0.002684 0.000042 20 C -0.124334 -0.047758 -0.014729 -0.002684 0.001158 -0.000494 21 C 0.163330 0.036962 0.001958 0.000042 -0.000494 -0.000417 22 C -0.018640 -0.000668 -0.000580 -0.000086 0.000023 0.000004 23 C 0.012574 -0.000133 0.004767 0.000575 -0.000122 -0.000016 24 C -0.116808 0.040386 0.011167 0.003694 -0.001208 -0.000212 25 H 0.000890 -0.000156 -0.000127 -0.000013 0.000002 0.000000 26 H -0.000014 0.000012 -0.000000 0.000000 -0.000000 -0.000000 27 H -0.000065 0.000006 -0.000000 0.000000 -0.000000 -0.000000 28 H 0.000198 -0.000033 0.000007 -0.000001 0.000000 -0.000000 29 H -0.003384 -0.002047 0.000303 -0.000073 0.000007 0.000003 30 H 0.003797 0.002788 0.000376 0.000090 -0.000124 -0.000039 31 H -0.004657 0.022325 0.006570 0.001660 -0.001337 -0.001450 32 O 0.260969 0.063240 -0.128063 0.005166 -0.003532 0.003971 7 8 9 10 11 12 1 C -0.018640 0.012574 -0.116808 0.000890 -0.000014 -0.000065 2 C 0.015229 -0.158027 -0.049761 0.008451 0.000323 -0.000142 3 C -0.047933 -0.012671 -0.343863 -0.005409 0.003022 -0.001421 4 C -0.257289 0.067886 0.553556 -0.067202 0.013925 -0.003194 5 C 0.189773 -0.447145 -0.045483 0.009683 -0.005348 0.020252 6 C 0.307581 0.418395 -0.411762 -0.006899 0.017393 -0.067758 7 C 5.073566 0.344464 0.122749 0.022370 -0.063187 0.435111 8 C 0.344464 5.632321 0.009987 -0.061594 0.398385 -0.067900 9 C 0.122749 0.009987 5.843135 0.432279 -0.027212 0.022001 10 H 0.022370 -0.061594 0.432279 0.573712 -0.006156 -0.000398 11 H -0.063187 0.398385 -0.027212 -0.006156 0.586616 -0.005699 12 H 0.435111 -0.067900 0.022001 -0.000398 -0.005699 0.586149 13 H -0.068385 0.018311 -0.001480 0.000098 -0.000413 -0.005563 14 H 0.019975 -0.006615 0.015969 -0.000481 0.000113 -0.000422 15 H -0.001416 0.017947 -0.006602 0.007320 -0.000054 -0.000002 16 H -0.002842 0.005661 -0.010174 0.000085 -0.000000 -0.000001 17 C -0.000668 -0.000133 0.040386 -0.000156 0.000012 0.000006 18 C -0.000580 0.004767 0.011167 -0.000127 -0.000000 -0.000000 19 C -0.000086 0.000575 0.003694 -0.000013 0.000000 0.000000 20 C 0.000023 -0.000122 -0.001208 0.000002 -0.000000 -0.000000 21 C 0.000004 -0.000016 -0.000212 0.000000 -0.000000 -0.000000 22 C -0.000000 0.000001 0.000003 -0.000000 -0.000000 0.000000 23 C 0.000001 0.000001 0.000029 -0.000000 0.000000 -0.000000 24 C 0.000003 0.000029 0.000501 -0.000001 0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 0.000001 0.000010 0.000000 -0.000000 -0.000000 30 H 0.000001 -0.000006 -0.000135 0.000000 -0.000000 0.000000 31 H 0.000013 -0.000124 -0.000707 0.000000 -0.000000 0.000000 32 O -0.000052 0.001347 0.021393 -0.000249 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000198 -0.003384 0.003797 -0.004657 -0.037788 -0.255486 2 C 0.000205 0.012321 -0.029798 0.292923 -0.433433 -0.270296 3 C 0.002536 -0.012574 0.408629 -0.012003 -0.270296 0.120979 4 C 0.027881 -0.044828 -0.091851 -0.038071 -0.012024 0.060131 5 C -0.033039 0.424191 -0.000480 0.010906 -0.047758 -0.014729 6 C 0.390994 -0.081371 0.005197 0.024470 0.036962 0.001958 7 C -0.068385 0.019975 -0.001416 -0.002842 -0.000668 -0.000580 8 C 0.018311 -0.006615 0.017947 0.005661 -0.000133 0.004767 9 C -0.001480 0.015969 -0.006602 -0.010174 0.040386 0.011167 10 H 0.000098 -0.000481 0.007320 0.000085 -0.000156 -0.000127 11 H -0.000413 0.000113 -0.000054 -0.000000 0.000012 -0.000000 12 H -0.005563 -0.000422 -0.000002 -0.000001 0.000006 -0.000000 13 H 0.588603 -0.006553 0.000025 0.000044 -0.000033 0.000007 14 H -0.006553 0.599124 -0.000289 0.002546 -0.002047 0.000303 15 H 0.000025 -0.000289 0.537314 0.009171 0.002788 0.000376 16 H 0.000044 0.002546 0.009171 0.615207 0.022325 0.006570 17 C -0.000033 -0.002047 0.002788 0.022325 6.212527 0.655017 18 C 0.000007 0.000303 0.000376 0.006570 0.655017 5.582920 19 C -0.000001 -0.000073 0.000090 0.001660 -0.332324 0.173767 20 C 0.000000 0.000007 -0.000124 -0.001337 0.247757 0.268538 21 C -0.000000 0.000003 -0.000039 -0.001450 -0.166263 -0.102535 22 C -0.000000 -0.000000 0.000001 0.000013 0.015229 -0.047933 23 C 0.000000 0.000001 -0.000006 -0.000124 -0.158027 -0.012671 24 C 0.000000 0.000010 -0.000135 -0.000707 -0.049761 -0.343863 25 H -0.000000 0.000000 0.000000 0.000000 0.008451 -0.005409 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000323 0.003022 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000142 -0.001421 28 H 0.000000 -0.000000 0.000000 0.000000 0.000205 0.002536 29 H -0.000000 0.000000 -0.000000 -0.000081 0.012321 -0.012574 30 H 0.000000 -0.000000 -0.000008 -0.000030 -0.029798 0.408629 31 H 0.000000 -0.000081 -0.000030 0.003137 0.292923 -0.012003 32 O 0.000000 0.000070 0.010274 0.003962 0.063240 -0.128063 19 20 21 22 23 24 1 C -0.023684 -0.124334 0.163330 -0.018640 0.012574 -0.116808 2 C -0.012024 -0.047758 0.036962 -0.000668 -0.000133 0.040386 3 C 0.060131 -0.014729 0.001958 -0.000580 0.004767 0.011167 4 C 0.006167 -0.002684 0.000042 -0.000086 0.000575 0.003694 5 C -0.002684 0.001158 -0.000494 0.000023 -0.000122 -0.001208 6 C 0.000042 -0.000494 -0.000417 0.000004 -0.000016 -0.000212 7 C -0.000086 0.000023 0.000004 -0.000000 0.000001 0.000003 8 C 0.000575 -0.000122 -0.000016 0.000001 0.000001 0.000029 9 C 0.003694 -0.001208 -0.000212 0.000003 0.000029 0.000501 10 H -0.000013 0.000002 0.000000 -0.000000 -0.000000 -0.000001 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 -0.000000 13 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000073 0.000007 0.000003 -0.000000 0.000001 0.000010 15 H 0.000090 -0.000124 -0.000039 0.000001 -0.000006 -0.000135 16 H 0.001660 -0.001337 -0.001450 0.000013 -0.000124 -0.000707 17 C -0.332324 0.247757 -0.166263 0.015229 -0.158027 -0.049761 18 C 0.173767 0.268538 -0.102535 -0.047933 -0.012671 -0.343863 19 C 5.027614 0.080255 0.113490 -0.257289 0.067886 0.553556 20 C 0.080255 6.931818 -0.933952 0.189773 -0.447145 -0.045483 21 C 0.113490 -0.933952 6.578987 0.307581 0.418395 -0.411762 22 C -0.257289 0.189773 0.307581 5.073566 0.344464 0.122749 23 C 0.067886 -0.447145 0.418395 0.344464 5.632321 0.009987 24 C 0.553556 -0.045483 -0.411762 0.122749 0.009987 5.843135 25 H -0.067202 0.009683 -0.006899 0.022370 -0.061594 0.432279 26 H 0.013925 -0.005348 0.017393 -0.063187 0.398385 -0.027212 27 H -0.003194 0.020252 -0.067758 0.435111 -0.067900 0.022001 28 H 0.027881 -0.033039 0.390994 -0.068385 0.018311 -0.001480 29 H -0.044828 0.424191 -0.081371 0.019975 -0.006615 0.015969 30 H -0.091851 -0.000480 0.005197 -0.001416 0.017947 -0.006602 31 H -0.038071 0.010906 0.024470 -0.002842 0.005661 -0.010174 32 O 0.005166 -0.003532 0.003971 -0.000052 0.001347 0.021393 25 26 27 28 29 30 1 C 0.000890 -0.000014 -0.000065 0.000198 -0.003384 0.003797 2 C -0.000156 0.000012 0.000006 -0.000033 -0.002047 0.002788 3 C -0.000127 -0.000000 -0.000000 0.000007 0.000303 0.000376 4 C -0.000013 0.000000 0.000000 -0.000001 -0.000073 0.000090 5 C 0.000002 -0.000000 -0.000000 0.000000 0.000007 -0.000124 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000003 -0.000039 7 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 8 C -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000006 9 C -0.000001 0.000000 -0.000000 0.000000 0.000010 -0.000135 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 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 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000008 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000081 -0.000030 17 C 0.008451 0.000323 -0.000142 0.000205 0.012321 -0.029798 18 C -0.005409 0.003022 -0.001421 0.002536 -0.012574 0.408629 19 C -0.067202 0.013925 -0.003194 0.027881 -0.044828 -0.091851 20 C 0.009683 -0.005348 0.020252 -0.033039 0.424191 -0.000480 21 C -0.006899 0.017393 -0.067758 0.390994 -0.081371 0.005197 22 C 0.022370 -0.063187 0.435111 -0.068385 0.019975 -0.001416 23 C -0.061594 0.398385 -0.067900 0.018311 -0.006615 0.017947 24 C 0.432279 -0.027212 0.022001 -0.001480 0.015969 -0.006602 25 H 0.573712 -0.006156 -0.000398 0.000098 -0.000481 0.007320 26 H -0.006156 0.586616 -0.005699 -0.000413 0.000113 -0.000054 27 H -0.000398 -0.005699 0.586149 -0.005563 -0.000422 -0.000002 28 H 0.000098 -0.000413 -0.005563 0.588603 -0.006553 0.000025 29 H -0.000481 0.000113 -0.000422 -0.006553 0.599124 -0.000289 30 H 0.007320 -0.000054 -0.000002 0.000025 -0.000289 0.537314 31 H 0.000085 -0.000000 -0.000001 0.000044 0.002546 0.009171 32 O -0.000249 0.000002 0.000000 0.000000 0.000070 0.010274 31 32 1 C -0.004657 0.260969 2 C 0.022325 0.063240 3 C 0.006570 -0.128063 4 C 0.001660 0.005166 5 C -0.001337 -0.003532 6 C -0.001450 0.003971 7 C 0.000013 -0.000052 8 C -0.000124 0.001347 9 C -0.000707 0.021393 10 H 0.000000 -0.000249 11 H -0.000000 0.000002 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000081 0.000070 15 H -0.000030 0.010274 16 H 0.003137 0.003962 17 C 0.292923 0.063240 18 C -0.012003 -0.128063 19 C -0.038071 0.005166 20 C 0.010906 -0.003532 21 C 0.024470 0.003971 22 C -0.002842 -0.000052 23 C 0.005661 0.001347 24 C -0.010174 0.021393 25 H 0.000085 -0.000249 26 H -0.000000 0.000002 27 H -0.000001 0.000000 28 H 0.000044 0.000000 29 H 0.002546 0.000070 30 H 0.009171 0.010274 31 H 0.615207 0.003962 32 O 0.003962 8.293089 Mulliken charges: 1 1 C 0.318409 2 C -0.069821 3 C -0.092998 4 C 0.737422 5 C -0.522597 6 C -0.289606 7 C -0.069783 8 C -0.178298 9 C -0.061450 10 H 0.093796 11 H 0.088292 12 H 0.089047 13 H 0.086564 14 H 0.084084 15 H 0.127905 16 H 0.072796 17 C -0.069821 18 C -0.092998 19 C 0.737422 20 C -0.522597 21 C -0.289606 22 C -0.069783 23 C -0.178298 24 C -0.061450 25 H 0.093796 26 H 0.088292 27 H 0.089047 28 H 0.086564 29 H 0.084084 30 H 0.127905 31 H 0.072796 32 O -0.509117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.318409 2 C 0.002975 3 C 0.034907 4 C 0.737422 5 C -0.438512 6 C -0.203041 7 C 0.019263 8 C -0.090005 9 C 0.032345 17 C 0.002975 18 C 0.034907 19 C 0.737422 20 C -0.438512 21 C -0.203041 22 C 0.019263 23 C -0.090005 24 C 0.032345 32 O -0.509117 Electronic spatial extent (au): = 9293.6454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.0859 Tot= 3.0859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.7510 YY= -75.2647 ZZ= -101.9557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7605 YY= 21.7258 ZZ= -4.9653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -21.3565 XYY= -0.0000 XXY= -0.0000 XXZ= 5.7552 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.0188 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.4035 YYYY= -10291.1226 ZZZZ= -945.3373 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -2268.4658 XXZZ= -197.4335 YYZZ= -1923.3324 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.049985900172D+03 E-N=-3.800112604789D+03 KE= 7.285489328608D+02 Symmetry A1 KE= 4.017185209493D+02 Symmetry A2 KE= 8.587021271305D+00 Symmetry B1 KE= 1.232627589022D+01 Symmetry B2 KE= 3.059171147499D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C17H14O trans,t rans-dibenzylacetone\\0,1\C\C,1,1.482613364\C,2,1.341882047,1,121.1379 854\C,3,1.459454408,2,128.0963047,1,180.,0\C,4,1.404366256,3,123.36363 4,2,0.,0\C,5,1.38548208,4,120.8033027,3,180.,0\C,6,1.394580338,5,120.3 438896,4,0.,0\C,7,1.390207219,6,119.6591547,5,0.,0\C,8,1.388960363,7,1 19.9708769,6,0.,0\H,9,1.084146828,8,119.8522789,7,180.,0\H,8,1.0834128 74,7,120.1611415,6,180.,0\H,7,1.083410618,6,120.1062817,5,180.,0\H,6,1 .083572309,5,119.7389185,4,180.,0\H,5,1.082886284,4,119.9471047,9,180. ,0\H,3,1.08707498,2,115.9243024,1,0.,0\H,2,1.084427091,1,117.240177,3, 180.,0\C,1,1.482613364,2,115.7620075,3,180.,0\C,17,1.341882047,1,121.1 379854,2,180.,0\C,18,1.459454408,17,128.0963047,1,180.,0\C,19,1.404366 256,18,123.363634,17,0.,0\C,20,1.38548208,19,120.8033027,18,180.,0\C,2 1,1.394580338,20,120.3438896,19,0.,0\C,22,1.390207219,21,119.6591547,2 0,0.,0\C,19,1.402646755,20,118.0652009,21,0.,0\H,24,1.084146828,19,118 .9901459,20,180.,0\H,23,1.083412874,24,119.8679816,19,180.,0\H,22,1.08 3410618,23,120.2345636,24,180.,0\H,21,1.083572309,22,119.9171918,23,18 0.,0\H,20,1.082886284,19,119.9471047,24,180.,0\H,18,1.08707498,17,115. 9243024,1,0.,0\H,17,1.084427091,1,117.240177,2,0.,0\O,1,1.225369,2,122 .1189962,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-731.652455\RM SD=8.113e-09\Dipole=-1.028254,0.,0.6454977\Quadrupole=1.9180388,-12.46 10251,10.5429863,0.,8.9358971,0.\PG=C02V [C2(C1O1),SGV(C16H14)]\\@ The archive entry for this job was punched. EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 1 hours 5 minutes 45.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 48.8 seconds. File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 16:30:37 2021.