Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134262/Gau-1819052.inp" -scrdir="/scratch/webmo-1704971/134262/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1819053. 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 26-Apr-2024 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------------------------- C16H14 (1E,3Z)-1,4-diphenylbuta-1,3-diene Cs -------------------------------------------- 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 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 5 A13 4 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 3 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 H 24 B24 23 A23 22 D22 0 H 23 B25 22 A24 21 D23 0 H 22 B26 21 A25 20 D24 0 H 21 B27 20 A26 19 D25 0 H 20 B28 19 A27 24 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.35965 B2 1.44444 B3 1.35524 B4 1.46184 B5 1.41 B6 1.39073 B7 1.39867 B8 1.39552 B9 1.393 B10 1.08768 B11 1.08683 B12 1.08652 B13 1.08693 B14 1.08606 B15 1.09082 B16 1.08379 B17 1.09064 B18 1.46609 B19 1.41206 B20 1.39161 B21 1.39565 B22 1.39671 B23 1.39241 B24 1.08198 B25 1.08702 B26 1.08652 B27 1.08687 B28 1.08756 B29 1.08948 A1 131.7015 A2 121.97501 A3 127.84132 A4 123.54117 A5 120.95419 A6 120.48084 A7 119.41674 A8 120.08337 A9 119.69717 A10 120.17091 A11 120.23855 A12 119.56247 A13 119.91864 A14 117.38356 A15 119.10627 A16 114.79263 A17 134.01966 A18 116.7212 A19 121.91366 A20 120.04001 A21 119.16064 A22 120.73628 A23 118.28089 A24 119.95937 A25 120.47145 A26 119.71424 A27 118.71372 A28 114.03491 D1 180. D2 180. D3 0. D4 180. D5 0. D6 0. D7 0. D8 180. D9 180. D10 180. D11 180. D12 0. D13 0. D14 0. D15 180. D16 0. D17 180. D18 180. D19 0. D20 0. D21 0. D22 180. D23 180. D24 180. D25 180. D26 180. D27 180. 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 1.359646 3 6 0 1.078451 0.000000 2.320562 4 6 0 0.849490 0.000000 3.656317 5 6 0 1.835816 0.000000 4.735263 6 6 0 3.228872 0.000000 4.517341 7 6 0 4.119936 0.000000 5.585115 8 6 0 3.649049 0.000000 6.902135 9 6 0 2.273657 0.000000 7.138292 10 6 0 1.381499 0.000000 6.068484 11 1 0 0.310769 0.000000 6.259769 12 1 0 1.894320 0.000000 8.156768 13 1 0 4.348719 0.000000 7.733388 14 1 0 5.189409 0.000000 5.391092 15 1 0 3.618571 0.000000 3.503600 16 1 0 -0.189940 0.000000 3.987183 17 1 0 2.102002 0.000000 1.964279 18 1 0 -0.990119 0.000000 1.816991 19 6 0 1.054268 0.000000 -1.018794 20 6 0 0.634392 0.000000 -2.366987 21 6 0 1.543476 0.000000 -3.420623 22 6 0 2.914641 0.000000 -3.160352 23 6 0 3.355806 0.000000 -1.835149 24 6 0 2.445040 0.000000 -0.781911 25 1 0 2.830464 0.000000 0.229097 26 1 0 4.420830 0.000000 -1.617566 27 1 0 3.630599 0.000000 -3.977628 28 1 0 1.180708 0.000000 -4.445169 29 1 0 -0.431658 0.000000 -2.582236 30 1 0 -0.995017 0.000000 -0.443737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359646 0.000000 3 C 2.558918 1.444442 0.000000 4 C 3.753703 2.448740 1.355236 0.000000 5 C 5.078675 3.842526 2.530689 1.461836 0.000000 6 C 5.552655 4.516264 3.074109 2.530379 1.409998 7 C 6.940272 5.901564 4.461831 3.796851 2.437099 8 C 7.807370 6.635868 5.253455 4.286359 2.825447 9 C 7.491644 6.209852 4.963774 3.761969 2.442592 10 C 6.223747 4.907309 3.760154 2.470138 1.408503 11 H 6.267478 4.909967 4.013314 2.658605 2.156359 12 H 8.373847 7.056154 5.892958 4.620144 3.422005 13 H 8.872240 7.715953 6.324029 5.372812 3.911960 14 H 7.482903 6.571341 5.131095 4.673793 3.417118 15 H 5.036792 4.206019 2.802105 2.773289 2.166844 16 H 3.991705 2.634393 2.094383 1.090819 2.159470 17 H 2.876943 2.187234 1.083787 2.105179 2.783740 18 H 2.069249 1.090642 2.128982 2.601400 4.062293 19 C 1.466091 2.601627 3.339443 4.679594 5.806892 20 C 2.450527 3.780245 4.708535 6.027144 7.203151 21 C 3.752729 5.023275 5.759986 7.110885 8.161124 22 C 4.299181 5.378245 5.780312 7.122627 7.968978 23 C 3.824815 4.633374 4.738806 6.036374 6.743937 24 C 2.567023 3.250306 3.390119 4.716317 5.550709 25 H 2.839720 3.047895 2.728328 3.958546 4.614635 26 H 4.707469 5.329872 5.165302 6.369326 6.858625 27 H 5.385422 6.455055 6.795634 8.124757 8.895826 28 H 4.599304 5.923677 6.766503 8.108253 9.203776 29 H 2.618067 3.965447 5.130093 6.368743 7.660760 30 H 1.089477 2.059672 3.455519 4.495847 5.902174 6 7 8 9 10 6 C 0.000000 7 C 1.390732 0.000000 8 C 2.421527 1.398669 0.000000 9 C 2.789592 2.412697 1.395519 0.000000 10 C 2.412226 2.780770 2.415939 1.392996 0.000000 11 H 3.398732 3.868451 3.399522 2.150520 1.087682 12 H 3.876398 3.400995 2.157123 1.086825 2.150330 13 H 3.405439 2.160421 1.086516 2.158708 3.402396 14 H 2.146427 1.086931 2.157767 3.399165 3.867692 15 H 1.086064 2.141044 3.398672 3.875536 3.403398 16 H 3.459673 4.596565 4.820247 3.999850 2.607917 17 H 2.790691 4.145179 5.174532 5.176860 4.166968 18 H 5.009169 6.349127 6.883355 6.242474 4.868240 19 C 5.947915 7.280792 8.335107 8.247725 7.094828 20 C 7.356990 8.682450 9.747040 9.645597 8.468491 21 C 8.114913 9.367040 10.535310 10.584132 9.490489 22 C 7.684120 8.828132 10.089252 10.318572 9.355316 23 C 6.353758 7.459505 8.742204 9.038457 8.146490 24 C 5.356908 6.583638 7.777802 7.922058 6.932462 25 H 4.306711 5.509053 6.723059 6.931595 6.016472 26 H 6.249627 7.208963 8.554586 9.015287 8.265161 27 H 8.504462 9.575254 10.879778 11.198436 10.294795 28 H 9.193560 10.452064 11.612666 11.634909 10.515569 29 H 7.987707 9.350007 10.324992 10.089966 8.838693 30 H 6.515637 7.906313 8.690753 8.256597 6.932304 11 12 13 14 15 11 H 0.000000 12 H 2.471081 0.000000 13 H 4.298441 2.490647 0.000000 14 H 4.955374 4.301927 2.488596 0.000000 15 H 4.305580 4.962360 4.292344 2.455638 0.000000 16 H 2.327091 4.661500 5.885021 5.559528 3.839090 17 H 4.654003 6.195971 6.191151 4.612497 2.160901 18 H 4.629318 6.965111 7.969124 7.138681 4.907614 19 C 7.316438 9.213937 9.351689 7.627977 5.198817 20 C 8.632824 10.598908 10.761682 8.996442 6.585524 21 C 9.758562 11.582706 11.501362 9.536201 7.228477 22 C 9.773373 11.363022 10.987727 8.848828 6.701028 23 C 8.648696 10.098235 9.619915 7.455243 5.345212 24 C 7.358014 8.955629 8.725497 6.755555 4.443285 25 H 6.535890 7.982752 7.656335 5.675457 3.368008 26 H 8.885100 10.095586 9.351231 7.050673 5.183624 27 H 10.762228 12.257986 11.733012 9.497515 7.481237 28 H 10.740227 12.622126 12.583860 10.621756 8.314211 29 H 8.873119 10.988011 11.369437 9.755529 7.310387 30 H 6.829499 9.072869 9.768361 8.502490 6.071792 16 17 18 19 20 16 H 0.000000 17 H 3.056982 0.000000 18 H 2.313011 3.095627 0.000000 19 C 5.158281 3.161720 3.495883 0.000000 20 C 6.407418 4.573155 4.488286 1.412062 0.000000 21 C 7.607911 5.413789 5.818221 2.451143 1.391611 22 C 7.792668 5.188663 6.326223 2.836769 2.414324 23 C 6.817028 4.000960 5.676724 2.442030 2.772895 24 C 5.448613 2.767533 4.307507 1.410802 2.406432 25 H 4.821416 1.881891 4.137422 2.170738 3.400351 26 H 7.257576 4.266917 6.408943 3.419396 3.859890 27 H 8.833727 6.135378 7.411386 3.923286 3.401678 28 H 8.543022 6.475322 6.627755 3.428706 2.148790 29 H 6.573865 5.204828 4.434533 2.156925 1.087564 30 H 4.503465 3.923017 2.260733 2.128441 2.520688 21 22 23 24 25 21 C 0.000000 22 C 1.395648 0.000000 23 C 2.407959 1.396706 0.000000 24 C 2.788479 2.424357 1.392409 0.000000 25 H 3.869986 3.390494 2.130046 1.081984 0.000000 26 H 3.395612 2.156107 1.087023 2.145242 2.437095 27 H 2.160170 1.086524 2.160029 3.408541 4.282143 28 H 1.086874 2.158073 3.397536 3.875305 4.956859 29 H 2.145704 3.395870 3.860443 3.393606 4.306394 30 H 3.912262 4.760822 4.567898 3.456639 3.884200 26 27 28 29 30 26 H 0.000000 27 H 2.488847 0.000000 28 H 4.300434 2.494105 0.000000 29 H 4.947447 4.295235 2.463786 0.000000 30 H 5.541595 5.821057 4.554694 2.211460 0.000000 Stoichiometry C16H14 Framework group CS[SG(C16H14)] Deg. of freedom 57 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733790 -2.553498 0.000000 2 6 0 -0.463538 -1.909259 0.000000 3 6 0 -0.798736 -0.504248 0.000000 4 6 0 -2.083513 -0.072956 -0.000000 5 6 0 -2.566303 1.306855 -0.000000 6 6 0 -1.714327 2.430346 -0.000000 7 6 0 -2.232415 3.720974 -0.000000 8 6 0 -3.615325 3.930346 -0.000000 9 6 0 -4.474990 2.831050 -0.000000 10 6 0 -3.955628 1.538494 -0.000000 11 1 0 -4.631419 0.686227 -0.000000 12 1 0 -5.551618 2.979582 -0.000000 13 1 0 -4.015817 4.940358 -0.000000 14 1 0 -1.554808 4.570837 -0.000000 15 1 0 -0.636959 2.293183 -0.000000 16 1 0 -2.867391 -0.831522 0.000000 17 1 0 0.000000 0.228292 -0.000000 18 1 0 -1.335430 -2.564472 0.000000 19 6 0 2.130500 -2.107825 0.000000 20 6 0 3.118792 -3.116387 0.000000 21 6 0 4.477392 -2.815075 0.000000 22 6 0 4.897890 -1.484280 0.000000 23 6 0 3.939930 -0.467864 0.000000 24 6 0 2.580884 -0.770845 0.000000 25 1 0 1.873197 0.047610 0.000000 26 1 0 4.252961 0.573112 0.000000 27 1 0 5.956838 -1.241044 0.000000 28 1 0 5.207734 -3.619994 0.000000 29 1 0 2.803219 -4.157160 0.000000 30 1 0 0.653084 -3.639982 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5217695 0.1841792 0.1642946 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 64 symmetry adapted cartesian basis functions of A" symmetry. There are 204 symmetry adapted basis functions of A' symmetry. There are 64 symmetry adapted basis functions of A" symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 886.3390567087 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.38D-04 NBF= 204 64 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 204 64 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -618.109819690 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 268 NBasis= 268 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 268 NOA= 55 NOB= 55 NVA= 213 NVB= 213 **** Warning!!: The largest alpha MO coefficient is 0.10694703D+02 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= 30 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= 3.91D-13 3.33D-08 XBig12= 1.22D+02 4.39D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-13 3.33D-08 XBig12= 5.60D-01 4.27D-01. 3 vectors produced by pass 2 Test12= 3.91D-13 3.33D-08 XBig12= 1.50D-03 1.89D-02. 3 vectors produced by pass 3 Test12= 3.91D-13 3.33D-08 XBig12= 8.88D-06 1.31D-03. 3 vectors produced by pass 4 Test12= 3.91D-13 3.33D-08 XBig12= 1.93D-08 1.96D-05. 3 vectors produced by pass 5 Test12= 3.91D-13 3.33D-08 XBig12= 2.73D-11 8.37D-07. 1 vectors produced by pass 6 Test12= 3.91D-13 3.33D-08 XBig12= 6.32D-14 8.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 65.2356 Anisotropy = 111.8489 XX= 64.4505 YX= -22.1896 ZX= 0.0000 XY= -32.2958 YY= -8.5453 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 139.8015 Eigenvalues: -17.5914 73.4966 139.8015 2 C Isotropic = 65.1246 Anisotropy = 118.9585 XX= 27.8140 YX= -51.8155 ZX= -0.0000 XY= -41.7242 YY= 23.1295 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 144.4303 Eigenvalues: -21.3567 72.3002 144.4303 3 C Isotropic = 71.6213 Anisotropy = 146.4590 XX= 48.0988 YX= -29.7503 ZX= -0.0000 XY= -31.0493 YY= -2.4956 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 169.2606 Eigenvalues: -16.7471 62.3503 169.2606 4 C Isotropic = 58.3324 Anisotropy = 108.7226 XX= 53.2112 YX= -33.7333 ZX= 0.0000 XY= -34.2344 YY= -9.0280 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 130.8141 Eigenvalues: -23.9880 68.1712 130.8141 5 C Isotropic = 59.8973 Anisotropy = 179.9785 XX= 15.5960 YX= 15.5296 ZX= 0.0000 XY= 15.9109 YY= -15.7872 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 179.8829 Eigenvalues: -22.3071 22.1160 179.8829 6 C Isotropic = 72.8992 Anisotropy = 161.0469 XX= -19.0034 YX= 4.9241 ZX= -0.0000 XY= 6.6161 YY= 57.4371 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 180.2638 Eigenvalues: -19.4365 57.8702 180.2638 7 C Isotropic = 68.0128 Anisotropy = 163.9915 XX= 21.9876 YX= -40.8804 ZX= -0.0000 XY= -42.1414 YY= 4.7104 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 177.3405 Eigenvalues: -29.0512 55.7492 177.3405 8 C Isotropic = 68.7172 Anisotropy = 164.5372 XX= 42.6691 YX= 28.4868 ZX= 0.0000 XY= 27.8999 YY= -14.9261 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 178.4087 Eigenvalues: -26.4294 54.1724 178.4087 9 C Isotropic = 67.7989 Anisotropy = 164.0547 XX= -27.3772 YX= 11.1006 ZX= 0.0000 XY= 12.6315 YY= 53.6052 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 177.1687 Eigenvalues: -29.0800 55.3081 177.1687 10 C Isotropic = 64.9829 Anisotropy = 146.9375 XX= 20.9603 YX= -40.6216 ZX= -0.0000 XY= -38.3798 YY= 11.0472 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 162.9412 Eigenvalues: -23.8067 55.8142 162.9412 11 H Isotropic = 25.3172 Anisotropy = 6.3535 XX= 27.6127 YX= -2.2365 ZX= 0.0000 XY= -2.5432 YY= 26.6092 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.7299 Eigenvalues: 21.7299 24.6690 29.5529 12 H Isotropic = 25.0222 Anisotropy = 4.5529 XX= 25.3420 YX= 0.1109 ZX= 0.0000 XY= 0.2062 YY= 28.0482 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6765 Eigenvalues: 21.6765 25.3327 28.0575 13 H Isotropic = 25.1362 Anisotropy = 4.2365 XX= 27.6650 YX= 0.8121 ZX= 0.0000 XY= 0.7984 YY= 25.7665 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.9771 Eigenvalues: 21.9771 25.4709 27.9605 14 H Isotropic = 24.9449 Anisotropy = 5.2485 XX= 26.8315 YX= -1.6589 ZX= 0.0000 XY= -1.6575 YY= 26.7386 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2646 Eigenvalues: 21.2646 25.1262 28.4439 15 H Isotropic = 24.5244 Anisotropy = 8.0176 XX= 24.4408 YX= -0.9792 ZX= -0.0000 XY= -0.3284 YY= 29.7908 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3417 Eigenvalues: 19.3417 24.3621 29.8695 16 H Isotropic = 26.1194 Anisotropy = 7.4548 XX= 28.7290 YX= -2.7757 ZX= 0.0000 XY= -3.7737 YY= 26.5460 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 23.0832 Eigenvalues: 23.0832 24.1857 31.0893 17 H Isotropic = 24.5406 Anisotropy = 10.6647 XX= 28.8181 YX= -3.6049 ZX= 0.0000 XY= -4.1712 YY= 26.3132 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.4906 Eigenvalues: 18.4906 23.4808 31.6504 18 H Isotropic = 26.1898 Anisotropy = 6.9771 XX= 27.8614 YX= -3.2731 ZX= 0.0000 XY= -2.4116 YY= 28.1299 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.5780 Eigenvalues: 22.5780 25.1501 30.8412 19 C Isotropic = 58.3856 Anisotropy = 175.6797 XX= -21.3829 YX= -8.1239 ZX= 0.0000 XY= -8.2888 YY= 21.0343 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 175.5054 Eigenvalues: -22.9152 22.5666 175.5054 20 C Isotropic = 62.9077 Anisotropy = 145.7050 XX= 49.5591 YX= -18.9085 ZX= -0.0000 XY= -19.2276 YY= -20.8804 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 160.0443 Eigenvalues: -25.7108 54.3895 160.0443 21 C Isotropic = 68.1620 Anisotropy = 163.4402 XX= 17.3446 YX= 43.8305 ZX= 0.0000 XY= 41.0225 YY= 10.0192 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 177.1222 Eigenvalues: -28.9024 56.2662 177.1222 22 C Isotropic = 69.6197 Anisotropy = 164.4965 XX= -21.5761 YX= -17.0277 ZX= 0.0000 XY= -16.5061 YY= 51.1512 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 179.2840 Eigenvalues: -25.2555 54.8305 179.2840 23 C Isotropic = 68.1168 Anisotropy = 163.5707 XX= 49.5091 YX= -25.4248 ZX= 0.0000 XY= -22.8191 YY= -22.3227 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 177.1639 Eigenvalues: -29.6713 56.8577 177.1639 24 C Isotropic = 69.1404 Anisotropy = 156.7450 XX= 25.2198 YX= 34.7392 ZX= 0.0000 XY= 31.3804 YY= 8.5643 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 173.6370 Eigenvalues: -17.2005 50.9846 173.6370 25 H Isotropic = 24.3142 Anisotropy = 8.8537 XX= 29.5910 YX= 2.2226 ZX= -0.0000 XY= 1.2203 YY= 25.4805 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 17.8712 Eigenvalues: 17.8712 24.8548 30.2166 26 H Isotropic = 24.9211 Anisotropy = 5.4865 XX= 28.3881 YX= -0.8277 ZX= 0.0000 XY= -0.7762 YY= 25.2057 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.1695 Eigenvalues: 21.1695 25.0150 28.5788 27 H Isotropic = 25.1516 Anisotropy = 4.2615 XX= 25.6970 YX= -0.6214 ZX= 0.0000 XY= -0.6252 YY= 27.8234 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.9344 Eigenvalues: 21.9344 25.5278 27.9926 28 H Isotropic = 25.0220 Anisotropy = 4.5374 XX= 27.0138 YX= 1.3842 ZX= 0.0000 XY= 1.2119 YY= 26.4161 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.6363 Eigenvalues: 21.6363 25.3829 28.0470 29 H Isotropic = 25.3000 Anisotropy = 6.4365 XX= 29.1669 YX= -1.6025 ZX= 0.0000 XY= -1.1821 YY= 25.0195 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.7135 Eigenvalues: 21.7135 24.5954 29.5910 30 H Isotropic = 26.3122 Anisotropy = 7.4808 XX= 30.8306 YX= -1.2943 ZX= 0.0000 XY= -1.8158 YY= 26.1407 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.9652 Eigenvalues: 21.9652 25.6719 31.2994 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20062 -10.19965 -10.19516 -10.19246 -10.19208 Alpha occ. eigenvalues -- -10.19192 -10.19162 -10.19132 -10.19115 -10.19109 Alpha occ. eigenvalues -- -10.19078 -10.18991 -10.18946 -10.18906 -10.18895 Alpha occ. eigenvalues -- -10.18844 -0.85803 -0.85453 -0.81039 -0.77857 Alpha occ. eigenvalues -- -0.74735 -0.74496 -0.74216 -0.70571 -0.63923 Alpha occ. eigenvalues -- -0.61135 -0.60303 -0.59928 -0.56559 -0.54972 Alpha occ. eigenvalues -- -0.51680 -0.50234 -0.47416 -0.47111 -0.45613 Alpha occ. eigenvalues -- -0.45107 -0.42975 -0.42440 -0.41966 -0.41768 Alpha occ. eigenvalues -- -0.39968 -0.38409 -0.37493 -0.36995 -0.36644 Alpha occ. eigenvalues -- -0.34720 -0.34099 -0.33752 -0.33039 -0.32557 Alpha occ. eigenvalues -- -0.28665 -0.25181 -0.24969 -0.24684 -0.19435 Alpha virt. eigenvalues -- -0.06133 -0.00415 0.00119 0.00221 0.04980 Alpha virt. eigenvalues -- 0.07746 0.09312 0.09566 0.10217 0.12246 Alpha virt. eigenvalues -- 0.13122 0.14976 0.15750 0.16713 0.17040 Alpha virt. eigenvalues -- 0.17411 0.17822 0.17846 0.19185 0.20262 Alpha virt. eigenvalues -- 0.22179 0.25061 0.25717 0.28276 0.29427 Alpha virt. eigenvalues -- 0.30286 0.30441 0.31532 0.32450 0.33110 Alpha virt. eigenvalues -- 0.34110 0.38012 0.40181 0.43123 0.46293 Alpha virt. eigenvalues -- 0.48814 0.49618 0.50808 0.52030 0.54259 Alpha virt. eigenvalues -- 0.54266 0.54799 0.55249 0.56009 0.56741 Alpha virt. eigenvalues -- 0.56862 0.56906 0.57386 0.58553 0.58912 Alpha virt. eigenvalues -- 0.59068 0.59623 0.59700 0.60505 0.61388 Alpha virt. eigenvalues -- 0.61487 0.61555 0.62022 0.62305 0.63077 Alpha virt. eigenvalues -- 0.63312 0.64435 0.64950 0.65920 0.66885 Alpha virt. eigenvalues -- 0.68006 0.70614 0.71933 0.75524 0.77773 Alpha virt. eigenvalues -- 0.78710 0.79916 0.82164 0.83090 0.83609 Alpha virt. eigenvalues -- 0.83846 0.84637 0.85054 0.85886 0.87573 Alpha virt. eigenvalues -- 0.89346 0.90337 0.90904 0.91288 0.92276 Alpha virt. eigenvalues -- 0.92929 0.94308 0.94860 0.96435 0.98249 Alpha virt. eigenvalues -- 0.98910 0.99891 1.02734 1.03013 1.04073 Alpha virt. eigenvalues -- 1.08318 1.10816 1.11946 1.13809 1.14688 Alpha virt. eigenvalues -- 1.15094 1.17893 1.18823 1.19051 1.23685 Alpha virt. eigenvalues -- 1.25122 1.25449 1.27653 1.28529 1.30657 Alpha virt. eigenvalues -- 1.30769 1.37527 1.41374 1.42121 1.43020 Alpha virt. eigenvalues -- 1.44472 1.44701 1.45315 1.46241 1.46452 Alpha virt. eigenvalues -- 1.47642 1.48522 1.49188 1.49424 1.50756 Alpha virt. eigenvalues -- 1.51268 1.52030 1.57915 1.62180 1.66890 Alpha virt. eigenvalues -- 1.75174 1.76969 1.78496 1.80111 1.81807 Alpha virt. eigenvalues -- 1.81976 1.87709 1.89020 1.89900 1.91180 Alpha virt. eigenvalues -- 1.91318 1.92825 1.94089 1.96569 1.97404 Alpha virt. eigenvalues -- 1.98820 1.99569 2.01804 2.04361 2.04916 Alpha virt. eigenvalues -- 2.05351 2.10161 2.13525 2.13767 2.14259 Alpha virt. eigenvalues -- 2.14626 2.16183 2.16915 2.18356 2.21295 Alpha virt. eigenvalues -- 2.22069 2.25843 2.26660 2.28726 2.31067 Alpha virt. eigenvalues -- 2.31185 2.31932 2.32440 2.35945 2.39618 Alpha virt. eigenvalues -- 2.44152 2.51090 2.52090 2.58051 2.58232 Alpha virt. eigenvalues -- 2.58633 2.58976 2.62114 2.65818 2.66689 Alpha virt. eigenvalues -- 2.67576 2.71628 2.73763 2.75105 2.75736 Alpha virt. eigenvalues -- 2.75936 2.77569 2.79669 2.83001 2.88418 Alpha virt. eigenvalues -- 2.97508 3.01659 3.05228 3.19309 3.27335 Alpha virt. eigenvalues -- 3.41947 3.42264 4.06545 4.08011 4.09550 Alpha virt. eigenvalues -- 4.10064 4.11640 4.12113 4.14394 4.19024 Alpha virt. eigenvalues -- 4.24238 4.32801 4.33430 4.35628 4.43324 Alpha virt. eigenvalues -- 4.52923 4.71556 4.74477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065065 0.566550 -0.025863 0.002956 -0.000178 -0.000001 2 C 0.566550 4.920321 0.425252 0.001030 0.003796 0.000421 3 C -0.025863 0.425252 4.951339 0.551830 -0.013122 -0.015058 4 C 0.002956 0.001030 0.551830 5.069927 0.388158 -0.063739 5 C -0.000178 0.003796 -0.013122 0.388158 4.599402 0.523710 6 C -0.000001 0.000421 -0.015058 -0.063739 0.523710 5.020496 7 C 0.000000 -0.000006 0.000118 0.007363 -0.009772 0.520500 8 C -0.000000 0.000000 0.000020 0.000451 -0.033673 -0.036307 9 C -0.000000 0.000001 -0.000302 0.006421 -0.011104 -0.042976 10 C 0.000001 -0.000200 0.007212 -0.042643 0.508779 -0.062586 11 H 0.000000 -0.000007 0.000224 -0.010282 -0.044425 0.006138 12 H 0.000000 -0.000000 0.000002 -0.000172 0.003271 0.000822 13 H -0.000000 -0.000000 -0.000000 0.000006 0.000674 0.004736 14 H 0.000000 -0.000000 0.000004 -0.000185 0.003191 -0.038928 15 H -0.000009 0.000169 0.005546 -0.014881 -0.037767 0.349659 16 H 0.000443 -0.008181 -0.064919 0.354938 -0.043267 0.006339 17 H -0.004456 -0.052753 0.348230 -0.048445 -0.011790 0.004301 18 H -0.031053 0.355573 -0.062016 -0.008500 0.000340 0.000006 19 C 0.402558 -0.029267 -0.012841 0.000235 0.000000 0.000003 20 C -0.034898 0.007571 -0.000099 0.000002 0.000000 -0.000000 21 C 0.005934 -0.000279 0.000005 0.000000 0.000000 -0.000000 22 C 0.000435 0.000010 -0.000002 0.000000 -0.000000 0.000000 23 C 0.006686 0.000108 0.000109 -0.000004 0.000000 -0.000000 24 C -0.058386 -0.016064 0.002147 0.000181 0.000001 -0.000016 25 H -0.008510 0.001581 -0.001277 0.000413 -0.000024 -0.000044 26 H -0.000174 0.000001 0.000005 -0.000000 -0.000000 0.000000 27 H 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 H -0.000157 0.000002 -0.000000 0.000000 0.000000 -0.000000 29 H -0.010351 0.000416 0.000004 -0.000000 -0.000000 0.000000 30 H 0.347330 -0.042079 0.006106 -0.000165 0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000000 0.000001 0.000000 0.000000 2 C -0.000006 0.000000 0.000001 -0.000200 -0.000007 -0.000000 3 C 0.000118 0.000020 -0.000302 0.007212 0.000224 0.000002 4 C 0.007363 0.000451 0.006421 -0.042643 -0.010282 -0.000172 5 C -0.009772 -0.033673 -0.011104 0.508779 -0.044425 0.003271 6 C 0.520500 -0.036307 -0.042976 -0.062586 0.006138 0.000822 7 C 4.870487 0.541879 -0.024852 -0.046734 0.000325 0.004584 8 C 0.541879 4.861142 0.547001 -0.034849 0.004799 -0.042884 9 C -0.024852 0.547001 4.873865 0.508644 -0.046083 0.357405 10 C -0.046734 -0.034849 0.508644 5.038146 0.353732 -0.038449 11 H 0.000325 0.004799 -0.046083 0.353732 0.604241 -0.005618 12 H 0.004584 -0.042884 0.357405 -0.038449 -0.005618 0.595030 13 H -0.042775 0.359017 -0.042788 0.004653 -0.000179 -0.005447 14 H 0.357543 -0.042808 0.004555 0.000867 0.000017 -0.000188 15 H -0.048456 0.004900 0.000241 0.006537 -0.000174 0.000017 16 H -0.000146 -0.000010 0.000359 -0.010349 0.007796 -0.000010 17 H 0.000141 -0.000007 0.000009 0.000039 0.000008 0.000000 18 H 0.000000 -0.000000 -0.000000 -0.000010 0.000003 -0.000000 19 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000001 0.000000 -0.000000 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 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000009 0.000443 -0.004456 -0.031053 2 C -0.000000 -0.000000 0.000169 -0.008181 -0.052753 0.355573 3 C -0.000000 0.000004 0.005546 -0.064919 0.348230 -0.062016 4 C 0.000006 -0.000185 -0.014881 0.354938 -0.048445 -0.008500 5 C 0.000674 0.003191 -0.037767 -0.043267 -0.011790 0.000340 6 C 0.004736 -0.038928 0.349659 0.006339 0.004301 0.000006 7 C -0.042775 0.357543 -0.048456 -0.000146 0.000141 0.000000 8 C 0.359017 -0.042808 0.004900 -0.000010 -0.000007 -0.000000 9 C -0.042788 0.004555 0.000241 0.000359 0.000009 -0.000000 10 C 0.004653 0.000867 0.006537 -0.010349 0.000039 -0.000010 11 H -0.000179 0.000017 -0.000174 0.007796 0.000008 0.000003 12 H -0.005447 -0.000188 0.000017 -0.000010 0.000000 -0.000000 13 H 0.596513 -0.005404 -0.000180 -0.000000 -0.000000 0.000000 14 H -0.005404 0.595590 -0.005641 0.000003 0.000006 0.000000 15 H -0.000180 -0.005641 0.608579 -0.000077 0.003444 0.000004 16 H -0.000000 0.000003 -0.000077 0.616766 0.006402 0.007218 17 H -0.000000 0.000006 0.003444 0.006402 0.605184 0.005543 18 H 0.000000 0.000000 0.000004 0.007218 0.005543 0.616777 19 C -0.000000 0.000000 0.000008 -0.000003 0.001130 0.005305 20 C -0.000000 -0.000000 0.000000 -0.000000 -0.000064 -0.000181 21 C 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000002 22 C -0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000000 23 C 0.000000 0.000000 -0.000001 0.000000 0.000292 0.000003 24 C 0.000000 -0.000000 -0.000067 -0.000001 -0.002336 -0.000080 25 H -0.000000 -0.000000 0.000414 -0.000000 0.006789 -0.000067 26 H -0.000000 0.000000 -0.000001 0.000000 -0.000013 -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 0.000000 -0.000000 0.000000 0.000000 -0.000022 30 H 0.000000 -0.000000 -0.000000 -0.000015 -0.000065 -0.012005 19 20 21 22 23 24 1 C 0.402558 -0.034898 0.005934 0.000435 0.006686 -0.058386 2 C -0.029267 0.007571 -0.000279 0.000010 0.000108 -0.016064 3 C -0.012841 -0.000099 0.000005 -0.000002 0.000109 0.002147 4 C 0.000235 0.000002 0.000000 0.000000 -0.000004 0.000181 5 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 6 C 0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000016 7 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -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 0.000008 0.000000 -0.000000 0.000000 -0.000001 -0.000067 16 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000001 17 H 0.001130 -0.000064 -0.000001 -0.000001 0.000292 -0.002336 18 H 0.005305 -0.000181 0.000002 -0.000000 0.000003 -0.000080 19 C 4.603695 0.501344 -0.014662 -0.033388 -0.008655 0.523118 20 C 0.501344 5.036990 0.509841 -0.032504 -0.048459 -0.058682 21 C -0.014662 0.509841 4.876593 0.545243 -0.026392 -0.042710 22 C -0.033388 -0.032504 0.545243 4.859073 0.545116 -0.035497 23 C -0.008655 -0.048459 -0.026392 0.545116 4.871294 0.515979 24 C 0.523118 -0.058682 -0.042710 -0.035497 0.515979 5.034002 25 H -0.042564 0.006233 0.000427 0.004972 -0.047559 0.345136 26 H 0.003078 0.000862 0.004591 -0.042739 0.357464 -0.039108 27 H 0.000655 0.004734 -0.043081 0.358251 -0.042595 0.004782 28 H 0.003438 -0.039063 0.357881 -0.043310 0.004659 0.000751 29 H -0.045127 0.353318 -0.046128 0.004828 0.000399 0.005940 30 H -0.049118 -0.012116 0.000534 -0.000014 -0.000162 0.006544 25 26 27 28 29 30 1 C -0.008510 -0.000174 0.000004 -0.000157 -0.010351 0.347330 2 C 0.001581 0.000001 -0.000000 0.000002 0.000416 -0.042079 3 C -0.001277 0.000005 -0.000000 -0.000000 0.000004 0.006106 4 C 0.000413 -0.000000 -0.000000 0.000000 -0.000000 -0.000165 5 C -0.000024 -0.000000 -0.000000 0.000000 -0.000000 0.000001 6 C -0.000044 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 10 C 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 0.000414 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000015 17 H 0.006789 -0.000013 0.000000 -0.000000 0.000000 -0.000065 18 H -0.000067 -0.000000 0.000000 -0.000000 -0.000022 -0.012005 19 C -0.042564 0.003078 0.000655 0.003438 -0.045127 -0.049118 20 C 0.006233 0.000862 0.004734 -0.039063 0.353318 -0.012116 21 C 0.000427 0.004591 -0.043081 0.357881 -0.046128 0.000534 22 C 0.004972 -0.042739 0.358251 -0.043310 0.004828 -0.000014 23 C -0.047559 0.357464 -0.042595 0.004659 0.000399 -0.000162 24 C 0.345136 -0.039108 0.004782 0.000751 0.005940 0.006544 25 H 0.608648 -0.005885 -0.000191 0.000017 -0.000193 -0.000054 26 H -0.005885 0.597658 -0.005387 -0.000192 0.000018 0.000003 27 H -0.000191 -0.005387 0.598103 -0.005454 -0.000182 -0.000000 28 H 0.000017 -0.000192 -0.005454 0.596721 -0.005839 -0.000015 29 H -0.000193 0.000018 -0.000182 -0.005839 0.603905 0.008843 30 H -0.000054 0.000003 -0.000000 -0.000015 0.008843 0.621659 Mulliken charges: 1 1 C -0.223927 2 C -0.133968 3 C -0.102655 4 C -0.194895 5 C 0.173799 6 C -0.177474 7 C -0.130199 8 C -0.128671 9 C -0.130396 10 C -0.192791 11 H 0.129485 12 H 0.131637 13 H 0.131176 14 H 0.131378 15 H 0.127737 16 H 0.126715 17 H 0.138413 18 H 0.123158 19 C 0.191059 20 C -0.194830 21 C -0.127798 22 C -0.130474 23 C -0.128282 24 C -0.185636 25 H 0.131739 26 H 0.129820 27 H 0.130359 28 H 0.130561 29 H 0.130171 30 H 0.124790 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099137 2 C -0.010810 3 C 0.035758 4 C -0.068180 5 C 0.173799 6 C -0.049737 7 C 0.001178 8 C 0.002505 9 C 0.001241 10 C -0.063305 19 C 0.191059 20 C -0.064659 21 C 0.002763 22 C -0.000115 23 C 0.001539 24 C -0.053897 Electronic spatial extent (au): = 6195.7166 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0861 Y= 0.3783 Z= -0.0000 Tot= 0.3880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5945 YY= -82.0351 ZZ= -100.8204 XY= -1.1174 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2222 YY= 5.7816 ZZ= -13.0038 XY= -1.1174 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6755 YYY= 6.0649 ZZZ= -0.0000 XYY= -1.7484 XXY= 1.8099 XXZ= -0.0000 XZZ= -0.1047 YZZ= 0.3366 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4841.6287 YYYY= -2804.2684 ZZZZ= -104.6515 XXXY= 1333.2844 XXXZ= -0.0000 YYYX= 1337.0775 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1268.7873 XXZZ= -1010.1601 YYZZ= -588.7883 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 552.0912 N-N= 8.863390567087D+02 E-N=-3.202863624829D+03 KE= 6.119962716112D+02 Symmetry A' KE= 5.950084191053D+02 Symmetry A" KE= 1.698785250586D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C16H14\BESSELMAN\26-Apr-2024\0 \\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C16H14 (1E,3Z)-1,4-diphenyl buta-1,3-diene Cs\\0,1\C\C,1,1.359646362\C,2,1.444442318,1,131.7015039 \C,3,1.355236042,2,121.975008,1,180.,0\C,4,1.46183603,3,127.8413205,2, 180.,0\C,5,1.409998274,4,123.5411719,3,0.,0\C,6,1.390732486,5,120.9541 882,4,180.,0\C,7,1.398669469,6,120.4808431,5,0.,0\C,8,1.395519218,7,11 9.4167427,6,0.,0\C,9,1.392996016,8,120.083365,7,0.,0\H,10,1.087682176, 9,119.6971672,8,180.,0\H,9,1.086825471,8,120.1709145,7,180.,0\H,8,1.08 651649,7,120.2385509,6,180.,0\H,7,1.086930709,6,119.5624732,5,180.,0\H ,6,1.086064223,5,119.9186357,4,0.,0\H,4,1.09081946,3,117.3835618,2,0., 0\H,3,1.083786902,2,119.1062722,1,0.,0\H,2,1.090641891,1,114.7926274,3 ,180.,0\C,1,1.466091146,2,134.019664,3,0.,0\C,19,1.41206245,1,116.7211 972,2,180.,0\C,20,1.391610853,19,121.9136639,1,180.,0\C,21,1.395648201 ,20,120.0400132,19,0.,0\C,22,1.396706428,21,119.1606438,20,0.,0\C,23,1 .392409467,22,120.7362776,21,0.,0\H,24,1.081984047,23,118.2808857,22,1 80.,0\H,23,1.087023201,22,119.9593666,21,180.,0\H,22,1.086524099,21,12 0.4714502,20,180.,0\H,21,1.086874185,20,119.7142418,19,180.,0\H,20,1.0 87563679,19,118.7137194,24,180.,0\H,1,1.089477296,2,114.0349121,3,180. ,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-618.1098197\RMSD=4.203e-09 \Dipole=0.1150172,0.,0.1003418\Quadrupole=3.8456178,-9.6679777,5.82236 ,0.,0.0108198,0.\PG=CS [SG(C16H14)]\\@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 2 minutes 23.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 23.8 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 07:28:27 2024.