Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134124/Gau-126291.inp" -scrdir="/scratch/webmo-1704971/134124/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 126292. 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 24-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,3E)-1,4-diphenylbuta-1,3-diene ----------------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 17 D19 0 H 11 B22 10 A21 9 D20 0 H 10 B23 9 A22 8 D21 0 H 9 B24 8 A23 5 D22 0 H 8 B25 5 A24 6 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 4 A26 5 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.39553 B2 1.39864 B3 1.39085 B4 1.40999 B5 1.39306 B6 1.08773 B7 1.46201 B8 1.35415 B9 1.44222 B10 1.35415 B11 1.46201 B12 1.40999 B13 1.39085 B14 1.39864 B15 1.39553 B16 1.39306 B17 1.08773 B18 1.08688 B19 1.08653 B20 1.08698 B21 1.08608 B22 1.09068 B23 1.08959 B24 1.08959 B25 1.09068 B26 1.08608 B27 1.08698 B28 1.08653 B29 1.08688 A1 119.38764 A2 120.50041 A3 120.95539 A4 120.09945 A5 119.68997 A6 118.83054 A7 127.74315 A8 123.75519 A9 123.75519 A10 127.74315 A11 123.47528 A12 120.95539 A13 120.50041 A14 119.38764 A15 120.09945 A16 119.68997 A17 120.16387 A18 120.25802 A19 119.54646 A20 119.88027 A21 117.42318 A22 116.20257 A23 120.04224 A24 114.83367 A25 119.88027 A26 119.54646 A27 120.35434 A28 120.16387 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 0. D13 0. D14 0. D15 180. D16 180. D17 180. D18 180. D19 180. D20 0. D21 0. D22 0. D23 0. 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 1.395534 3 6 0 1.218664 0.000000 2.081869 4 6 0 2.421811 0.000000 1.384094 5 6 0 2.442566 0.000000 -0.025745 6 6 0 1.205216 0.000000 -0.698624 7 1 0 1.197442 0.000000 -1.786328 8 6 0 3.673804 0.000000 -0.814119 9 6 0 4.949288 0.000000 -0.359313 10 6 0 6.106834 0.000000 -1.219603 11 6 0 7.382318 0.000000 -0.764796 12 6 0 8.613556 0.000000 -1.553170 13 6 0 8.634311 0.000000 -2.963010 14 6 0 9.837458 0.000000 -3.660785 15 6 0 11.056122 0.000000 -2.974450 16 6 0 11.056122 0.000000 -1.578916 17 6 0 9.850906 0.000000 -0.880292 18 1 0 9.858680 0.000000 0.207412 19 1 0 11.995831 0.000000 -1.032785 20 1 0 11.993709 0.000000 -3.523525 21 1 0 9.826730 0.000000 -4.747714 22 1 0 7.700676 0.000000 -3.517884 23 1 0 7.530305 0.000000 0.315793 24 1 0 5.909818 0.000000 -2.291238 25 1 0 5.146303 0.000000 0.712322 26 1 0 3.525817 0.000000 -1.894709 27 1 0 3.355446 0.000000 1.938969 28 1 0 1.229391 0.000000 3.168798 29 1 0 -0.937587 0.000000 1.944609 30 1 0 -0.939709 0.000000 -0.546131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395534 0.000000 3 C 2.412327 1.398641 0.000000 4 C 2.789424 2.421838 1.390846 0.000000 5 C 2.442702 2.825980 2.437207 1.409992 0.000000 6 C 1.393062 2.416204 2.780526 2.412015 1.408475 7 H 2.150543 3.399723 3.868256 3.398625 2.156382 8 C 3.762928 4.287121 3.796639 2.529749 1.462013 9 C 4.962314 5.251185 4.458355 3.070441 2.528818 10 C 6.227427 6.643219 5.898638 4.512054 3.853849 11 C 7.421828 7.691921 6.789266 5.405956 4.994731 12 C 8.752467 9.104296 8.240021 6.853118 6.357212 13 C 9.128568 9.672034 8.968982 7.582379 6.853118 14 C 10.496520 11.060829 10.356723 8.968982 8.240021 15 C 11.449244 11.888422 11.060829 9.672034 9.104296 16 C 11.168295 11.449244 10.496520 9.128568 8.752467 17 C 9.890160 10.110377 9.126336 7.766524 7.457462 18 H 9.860861 9.930015 8.841011 7.529382 7.419778 19 H 12.040208 12.239146 11.218218 9.874369 9.606196 20 H 12.500571 12.963263 12.145866 10.756671 10.171470 21 H 10.913543 11.588966 10.988267 9.614151 8.764865 22 H 8.466164 9.134665 8.565847 7.203875 6.312112 23 H 7.536924 7.607321 6.554071 5.219002 5.099190 24 H 6.338432 6.965504 6.413345 5.066978 4.141774 25 H 5.195367 5.191456 4.159569 2.806089 2.802666 26 H 4.002662 4.822560 4.597405 3.459679 2.160198 27 H 3.875386 3.399167 2.141555 1.086075 2.166437 28 H 3.398924 2.157746 1.086982 2.146400 3.417148 29 H 2.158837 1.086533 2.160615 3.405838 3.912510 30 H 1.086882 2.157108 3.400729 3.876285 3.422073 6 7 8 9 10 6 C 0.000000 7 H 1.087732 0.000000 8 C 2.471288 2.660368 0.000000 9 C 3.759416 4.014065 1.354145 0.000000 10 C 4.929227 4.941994 2.466587 1.442224 0.000000 11 C 6.177456 6.268669 3.708842 2.466587 1.354145 12 C 7.457462 7.419778 4.994731 3.853849 2.528818 13 C 7.766524 7.529382 5.405956 4.512054 3.070441 14 C 9.126336 8.841011 6.789266 5.898638 4.458355 15 C 10.110377 9.930015 7.691921 6.643219 5.251185 16 C 9.890160 9.860861 7.421828 6.227427 4.962314 17 C 8.647598 8.700766 6.177456 4.929227 3.759416 18 H 8.700766 8.887746 6.268669 4.941994 4.014065 19 H 10.795788 10.824649 8.324899 7.078653 5.891960 20 H 11.152204 10.935137 8.749954 7.722442 6.321658 21 H 9.525001 9.123290 7.302853 6.561060 5.126909 22 H 7.080906 6.729810 4.850365 4.188879 2.796861 23 H 6.405918 6.672635 4.018619 2.667848 2.093731 24 H 4.966860 4.739349 2.679858 2.157534 1.089594 25 H 4.186041 4.672981 2.120914 1.089594 2.157534 26 H 2.610710 2.330896 1.090676 2.093731 2.667848 27 H 3.402996 4.305208 2.771434 2.796861 4.188879 28 H 3.867498 4.955229 4.673199 5.126909 6.561060 29 H 3.402688 4.298633 5.373594 6.321658 7.722442 30 H 2.150339 2.470932 4.621290 5.891960 7.078653 11 12 13 14 15 11 C 0.000000 12 C 1.462013 0.000000 13 C 2.529749 1.409992 0.000000 14 C 3.796639 2.437207 1.390846 0.000000 15 C 4.287121 2.825980 2.421838 1.398641 0.000000 16 C 3.762928 2.442702 2.789424 2.412327 1.395534 17 C 2.471288 1.408475 2.412015 2.780526 2.416204 18 H 2.660368 2.156382 3.398625 3.868256 3.399723 19 H 4.621290 3.422073 3.876285 3.400729 2.157108 20 H 5.373594 3.912510 3.405838 2.160615 1.086533 21 H 4.673199 3.417148 2.146400 1.086982 2.157746 22 H 2.771434 2.166437 1.086075 2.141555 3.399167 23 H 1.090676 2.160198 3.459679 4.597405 4.822560 24 H 2.120914 2.802666 2.806089 4.159569 5.191456 25 H 2.679858 4.141774 5.066978 6.413345 6.965504 26 H 4.018619 5.099190 5.219002 6.554071 7.607321 27 H 4.850365 6.312112 7.203875 8.565847 9.134665 28 H 7.302853 8.764865 9.614151 10.988267 11.588966 29 H 8.749954 10.171470 10.756671 12.145866 12.963263 30 H 8.324899 9.606196 9.874369 11.218218 12.239146 16 17 18 19 20 16 C 0.000000 17 C 1.393062 0.000000 18 H 2.150543 1.087732 0.000000 19 H 1.086882 2.150339 2.470932 0.000000 20 H 2.158837 3.402688 4.298633 2.490741 0.000000 21 H 3.398924 3.867498 4.955229 4.301824 2.488862 22 H 3.875386 3.402996 4.305208 4.962265 4.293036 23 H 4.002662 2.610710 2.330896 4.664717 5.887473 24 H 5.195367 4.186041 4.672981 6.214760 6.207436 25 H 6.338432 4.966860 4.739349 7.068340 8.051669 26 H 7.536924 6.405918 6.672635 8.513756 8.623122 27 H 8.466164 7.080906 6.729810 9.137154 10.220491 28 H 10.913543 9.525001 9.123290 11.557228 12.675083 29 H 12.500571 11.152204 10.935137 13.271706 14.039904 30 H 12.040208 10.795788 10.824649 12.944691 13.271706 21 22 23 24 25 21 H 0.000000 22 H 2.456132 0.000000 23 H 5.559916 3.837461 0.000000 24 H 4.623470 2.170676 3.069623 0.000000 25 H 7.191550 4.941606 2.416754 3.099085 0.000000 26 H 6.916730 4.479302 4.574084 2.416754 3.069623 27 H 9.305334 6.975548 4.479302 4.941606 2.170676 28 H 11.686975 9.305334 6.916730 7.191550 4.623470 29 H 12.675083 10.220491 8.623122 8.051669 6.207436 30 H 11.557228 9.137154 8.513756 7.068340 6.214760 26 27 28 29 30 26 H 0.000000 27 H 3.837461 0.000000 28 H 5.559916 2.456132 0.000000 29 H 5.887473 4.293036 2.488862 0.000000 30 H 4.664717 4.962265 4.301824 2.490741 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.961878 5.500681 0.000000 2 6 0 0.365006 5.932994 0.000000 3 6 0 1.395100 4.986895 0.000000 4 6 0 1.104365 3.626775 0.000000 5 6 0 -0.229691 3.170296 0.000000 6 6 0 -1.252779 4.138331 0.000000 7 1 0 -2.289384 3.808770 0.000000 8 6 0 -0.597866 1.755401 0.000000 9 6 0 0.229691 0.683553 0.000000 10 6 0 -0.229691 -0.683553 -0.000000 11 6 0 0.597866 -1.755401 -0.000000 12 6 0 0.229691 -3.170296 -0.000000 13 6 0 -1.104365 -3.626775 -0.000000 14 6 0 -1.395100 -4.986895 -0.000000 15 6 0 -0.365006 -5.932994 -0.000000 16 6 0 0.961878 -5.500681 -0.000000 17 6 0 1.252779 -4.138331 -0.000000 18 1 0 2.289384 -3.808770 -0.000000 19 1 0 1.772249 -6.224981 -0.000000 20 1 0 -0.596622 -6.994553 -0.000000 21 1 0 -2.431883 -5.313407 -0.000000 22 1 0 -1.921168 -2.910959 -0.000000 23 1 0 1.671142 -1.561360 -0.000000 24 1 0 -1.309641 -0.828204 0.000000 25 1 0 1.309641 0.828204 0.000000 26 1 0 -1.671142 1.561360 0.000000 27 1 0 1.921168 2.910959 0.000000 28 1 0 2.431883 5.313407 0.000000 29 1 0 0.596622 6.994553 0.000000 30 1 0 -1.772249 6.224981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5785706 0.1440888 0.1364634 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9328773047 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+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= 4.46D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AU) (BG) (BG) (AU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -618.117382549 A.U. after 14 cycles NFock= 14 Conv=0.27D-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 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= 1.30D+02 2.67D+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= 4.44D-01 2.13D-01. 3 vectors produced by pass 2 Test12= 3.91D-13 3.33D-08 XBig12= 8.69D-04 5.60D-03. 3 vectors produced by pass 3 Test12= 3.91D-13 3.33D-08 XBig12= 1.40D-06 3.86D-04. 3 vectors produced by pass 4 Test12= 3.91D-13 3.33D-08 XBig12= 6.80D-09 3.02D-05. 3 vectors produced by pass 5 Test12= 3.91D-13 3.33D-08 XBig12= 1.58D-11 7.84D-07. 1 vectors produced by pass 6 Test12= 3.91D-13 3.33D-08 XBig12= 3.14D-14 4.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 67.8602 Anisotropy = 163.7879 XX= 8.9850 YX= 41.3487 ZX= -0.0000 XY= 42.9179 YY= 17.5435 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.0522 Eigenvalues: -29.0858 55.6143 177.0522 2 C Isotropic = 69.1880 Anisotropy = 163.9736 XX= 51.5835 YX= -15.7297 ZX= -0.0000 XY= -16.3697 YY= -22.5233 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 178.5038 Eigenvalues: -25.8499 54.9102 178.5038 3 C Isotropic = 68.0799 Anisotropy = 163.9728 XX= -21.7981 YX= -22.9134 ZX= -0.0000 XY= -24.2792 YY= 48.6426 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.3950 Eigenvalues: -28.9719 55.8164 177.3950 4 C Isotropic = 73.2833 Anisotropy = 161.4600 XX= 10.4198 YX= 36.8569 ZX= 0.0000 XY= 38.4537 YY= 28.5067 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 180.9233 Eigenvalues: -19.2628 58.1893 180.9233 5 C Isotropic = 59.7605 Anisotropy = 180.2537 XX= 20.1621 YX= -8.7120 ZX= -0.0000 XY= -8.1988 YY= -20.8102 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 179.9296 Eigenvalues: -22.4865 21.8384 179.9296 6 C Isotropic = 65.4382 Anisotropy = 146.4264 XX= -18.0649 YX= -20.5164 ZX= 0.0000 XY= -18.3423 YY= 51.3237 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 163.0557 Eigenvalues: -23.1349 56.3936 163.0557 7 H Isotropic = 25.3398 Anisotropy = 6.4130 XX= 25.0564 YX= -1.1287 ZX= -0.0000 XY= -1.4763 YY= 29.2430 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.7201 Eigenvalues: 21.7201 24.6843 29.6152 8 C Isotropic = 61.7183 Anisotropy = 109.8417 XX= 5.0490 YX= -41.6382 ZX= -0.0000 XY= -40.8061 YY= 45.1597 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 134.9461 Eigenvalues: -20.7376 70.9463 134.9461 9 C Isotropic = 67.8548 Anisotropy = 132.9349 XX= 1.3953 YX= -32.4501 ZX= -0.0000 XY= -38.4451 YY= 45.6909 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 156.4780 Eigenvalues: -18.2547 65.3409 156.4780 10 C Isotropic = 67.8548 Anisotropy = 132.9349 XX= 1.3953 YX= -32.4501 ZX= 0.0000 XY= -38.4451 YY= 45.6909 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 156.4780 Eigenvalues: -18.2547 65.3409 156.4780 11 C Isotropic = 61.7183 Anisotropy = 109.8417 XX= 5.0490 YX= -41.6382 ZX= 0.0000 XY= -40.8061 YY= 45.1597 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 134.9461 Eigenvalues: -20.7376 70.9463 134.9461 12 C Isotropic = 59.7605 Anisotropy = 180.2537 XX= 20.1621 YX= -8.7120 ZX= 0.0000 XY= -8.1988 YY= -20.8102 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 179.9296 Eigenvalues: -22.4865 21.8384 179.9296 13 C Isotropic = 73.2833 Anisotropy = 161.4600 XX= 10.4198 YX= 36.8569 ZX= -0.0000 XY= 38.4537 YY= 28.5067 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 180.9233 Eigenvalues: -19.2628 58.1893 180.9233 14 C Isotropic = 68.0799 Anisotropy = 163.9728 XX= -21.7981 YX= -22.9134 ZX= 0.0000 XY= -24.2792 YY= 48.6426 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.3950 Eigenvalues: -28.9719 55.8164 177.3950 15 C Isotropic = 69.1880 Anisotropy = 163.9736 XX= 51.5835 YX= -15.7297 ZX= 0.0000 XY= -16.3697 YY= -22.5233 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 178.5038 Eigenvalues: -25.8499 54.9102 178.5038 16 C Isotropic = 67.8602 Anisotropy = 163.7879 XX= 8.9850 YX= 41.3487 ZX= 0.0000 XY= 42.9179 YY= 17.5435 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.0522 Eigenvalues: -29.0858 55.6143 177.0522 17 C Isotropic = 65.4382 Anisotropy = 146.4264 XX= -18.0649 YX= -20.5164 ZX= 0.0000 XY= -18.3423 YY= 51.3237 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 163.0557 Eigenvalues: -23.1349 56.3936 163.0557 18 H Isotropic = 25.3398 Anisotropy = 6.4130 XX= 25.0564 YX= -1.1287 ZX= 0.0000 XY= -1.4763 YY= 29.2430 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7201 Eigenvalues: 21.7201 24.6843 29.6152 19 H Isotropic = 25.0415 Anisotropy = 4.6023 XX= 26.3275 YX= 1.3064 ZX= 0.0000 XY= 1.3916 YY= 27.0886 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.7084 Eigenvalues: 21.7084 25.3064 28.1097 20 H Isotropic = 25.1766 Anisotropy = 4.1778 XX= 27.8432 YX= -0.5132 ZX= 0.0000 XY= -0.5375 YY= 25.6355 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.0512 Eigenvalues: 22.0512 25.5169 27.9618 21 H Isotropic = 25.0006 Anisotropy = 5.0093 XX= 25.3414 YX= -0.6038 ZX= -0.0000 XY= -0.6025 YY= 28.2188 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.4415 Eigenvalues: 21.4415 25.2201 28.3401 22 H Isotropic = 24.6364 Anisotropy = 7.9602 XX= 25.6516 YX= 2.1912 ZX= -0.0000 XY= 2.8257 YY= 28.4769 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.7805 Eigenvalues: 19.7805 24.1854 29.9431 23 H Isotropic = 26.0353 Anisotropy = 7.8625 XX= 25.0290 YX= -1.6341 ZX= 0.0000 XY= -2.6562 YY= 30.5405 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.5366 Eigenvalues: 22.5366 24.2925 31.2770 24 H Isotropic = 25.4498 Anisotropy = 8.2462 XX= 23.8559 YX= -0.5299 ZX= -0.0000 XY= -1.5606 YY= 30.7932 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.7003 Eigenvalues: 21.7003 23.7019 30.9473 25 H Isotropic = 25.4498 Anisotropy = 8.2462 XX= 23.8559 YX= -0.5299 ZX= 0.0000 XY= -1.5606 YY= 30.7932 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.7003 Eigenvalues: 21.7003 23.7019 30.9473 26 H Isotropic = 26.0353 Anisotropy = 7.8625 XX= 25.0290 YX= -1.6341 ZX= -0.0000 XY= -2.6562 YY= 30.5405 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.5366 Eigenvalues: 22.5366 24.2925 31.2770 27 H Isotropic = 24.6364 Anisotropy = 7.9602 XX= 25.6516 YX= 2.1912 ZX= 0.0000 XY= 2.8257 YY= 28.4769 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.7805 Eigenvalues: 19.7805 24.1854 29.9431 28 H Isotropic = 25.0006 Anisotropy = 5.0093 XX= 25.3414 YX= -0.6038 ZX= 0.0000 XY= -0.6025 YY= 28.2188 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.4415 Eigenvalues: 21.4415 25.2201 28.3401 29 H Isotropic = 25.1766 Anisotropy = 4.1778 XX= 27.8432 YX= -0.5132 ZX= -0.0000 XY= -0.5375 YY= 25.6355 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.0512 Eigenvalues: 22.0512 25.5169 27.9618 30 H Isotropic = 25.0415 Anisotropy = 4.6023 XX= 26.3275 YX= 1.3064 ZX= -0.0000 XY= 1.3916 YY= 27.0886 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.7084 Eigenvalues: 21.7084 25.3064 28.1097 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BU) (BG) (AG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19875 -10.19875 -10.19275 -10.19257 -10.19199 Alpha occ. eigenvalues -- -10.19178 -10.19013 -10.19013 -10.18969 -10.18969 Alpha occ. eigenvalues -- -10.18919 -10.18919 -10.18902 -10.18902 -10.18880 Alpha occ. eigenvalues -- -10.18880 -0.85667 -0.85480 -0.81208 -0.77925 Alpha occ. eigenvalues -- -0.74676 -0.74368 -0.74251 -0.70257 -0.63669 Alpha occ. eigenvalues -- -0.61144 -0.60379 -0.59419 -0.56174 -0.55044 Alpha occ. eigenvalues -- -0.52001 -0.50579 -0.47420 -0.46782 -0.45231 Alpha occ. eigenvalues -- -0.45039 -0.42847 -0.42792 -0.41869 -0.41638 Alpha occ. eigenvalues -- -0.40028 -0.38371 -0.37415 -0.36992 -0.36118 Alpha occ. eigenvalues -- -0.35051 -0.34034 -0.33773 -0.33548 -0.32661 Alpha occ. eigenvalues -- -0.28671 -0.25001 -0.24984 -0.24679 -0.19226 Alpha virt. eigenvalues -- -0.05974 -0.00314 0.00185 0.00392 0.05215 Alpha virt. eigenvalues -- 0.09021 0.09476 0.09561 0.09639 0.12368 Alpha virt. eigenvalues -- 0.13885 0.13943 0.15490 0.16336 0.17035 Alpha virt. eigenvalues -- 0.17043 0.17594 0.17710 0.18832 0.19232 Alpha virt. eigenvalues -- 0.22894 0.23035 0.25004 0.27356 0.29957 Alpha virt. eigenvalues -- 0.30010 0.30608 0.30816 0.32793 0.33466 Alpha virt. eigenvalues -- 0.35767 0.36840 0.39875 0.43760 0.44371 Alpha virt. eigenvalues -- 0.46048 0.50361 0.51095 0.52022 0.54231 Alpha virt. eigenvalues -- 0.54615 0.55026 0.55282 0.55603 0.56823 Alpha virt. eigenvalues -- 0.56946 0.56987 0.57890 0.58011 0.58447 Alpha virt. eigenvalues -- 0.59259 0.59524 0.59799 0.60204 0.60668 Alpha virt. eigenvalues -- 0.61613 0.61623 0.61939 0.62288 0.62330 Alpha virt. eigenvalues -- 0.62682 0.65085 0.65350 0.65731 0.65955 Alpha virt. eigenvalues -- 0.68418 0.69615 0.72551 0.75575 0.78253 Alpha virt. eigenvalues -- 0.78548 0.81095 0.82181 0.82993 0.83420 Alpha virt. eigenvalues -- 0.83933 0.83947 0.85074 0.85411 0.86024 Alpha virt. eigenvalues -- 0.88195 0.89612 0.91085 0.91200 0.92201 Alpha virt. eigenvalues -- 0.93146 0.94133 0.94233 0.95507 0.96837 Alpha virt. eigenvalues -- 0.97756 1.01113 1.01691 1.02870 1.03882 Alpha virt. eigenvalues -- 1.06715 1.07999 1.10704 1.13992 1.15181 Alpha virt. eigenvalues -- 1.16191 1.16408 1.18392 1.19810 1.20183 Alpha virt. eigenvalues -- 1.25319 1.25551 1.25801 1.27354 1.30331 Alpha virt. eigenvalues -- 1.30723 1.36434 1.37329 1.42401 1.43133 Alpha virt. eigenvalues -- 1.43625 1.43823 1.45088 1.46238 1.46479 Alpha virt. eigenvalues -- 1.47200 1.48413 1.49339 1.49376 1.51242 Alpha virt. eigenvalues -- 1.51452 1.53388 1.60330 1.60644 1.65699 Alpha virt. eigenvalues -- 1.75252 1.78818 1.78852 1.80905 1.81634 Alpha virt. eigenvalues -- 1.82282 1.86331 1.87052 1.89951 1.90067 Alpha virt. eigenvalues -- 1.90588 1.92202 1.93277 1.95439 1.97838 Alpha virt. eigenvalues -- 1.97991 1.99978 2.03949 2.04349 2.05064 Alpha virt. eigenvalues -- 2.05225 2.12834 2.13084 2.13987 2.14373 Alpha virt. eigenvalues -- 2.14941 2.16379 2.17087 2.18338 2.23172 Alpha virt. eigenvalues -- 2.24173 2.25901 2.27131 2.28524 2.30002 Alpha virt. eigenvalues -- 2.31253 2.31361 2.32634 2.37260 2.41604 Alpha virt. eigenvalues -- 2.45515 2.50815 2.51360 2.53022 2.55951 Alpha virt. eigenvalues -- 2.59075 2.59359 2.64420 2.66040 2.66088 Alpha virt. eigenvalues -- 2.67517 2.71506 2.72440 2.74872 2.75567 Alpha virt. eigenvalues -- 2.75984 2.76961 2.81613 2.87335 2.95067 Alpha virt. eigenvalues -- 2.95522 2.98117 3.05643 3.17342 3.22780 Alpha virt. eigenvalues -- 3.42132 3.42427 4.07801 4.08169 4.09783 Alpha virt. eigenvalues -- 4.10170 4.11761 4.11855 4.13516 4.19213 Alpha virt. eigenvalues -- 4.23037 4.32881 4.33078 4.34953 4.42720 Alpha virt. eigenvalues -- 4.49592 4.71312 4.72838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873945 0.547183 -0.024871 -0.043072 -0.010961 0.508820 2 C 0.547183 4.862082 0.542108 -0.036354 -0.033698 -0.034974 3 C -0.024871 0.542108 4.870881 0.520235 -0.009608 -0.046724 4 C -0.043072 -0.036354 0.520235 5.025316 0.524158 -0.062552 5 C -0.010961 -0.033698 -0.009608 0.524158 4.590251 0.508089 6 C 0.508820 -0.034974 -0.046724 -0.062552 0.508089 5.040269 7 H -0.046434 0.004814 0.000323 0.006230 -0.044535 0.353506 8 C 0.006374 0.000464 0.007390 -0.065801 0.390377 -0.042380 9 C -0.000297 0.000020 0.000106 -0.014861 -0.011998 0.007338 10 C 0.000002 0.000000 -0.000006 0.000428 0.003827 -0.000209 11 C 0.000000 -0.000000 0.000000 0.000001 -0.000218 0.000002 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 -0.000000 24 H -0.000000 0.000000 0.000000 0.000004 0.000298 -0.000006 25 H 0.000006 -0.000006 0.000114 0.003399 -0.011426 0.000090 26 H 0.000332 -0.000007 -0.000152 0.006359 -0.042683 -0.010352 27 H 0.000244 0.004876 -0.048800 0.350635 -0.037020 0.006530 28 H 0.004565 -0.042946 0.357369 -0.038969 0.003175 0.000875 29 H -0.042879 0.358924 -0.042893 0.004735 0.000671 0.004662 30 H 0.357251 -0.042989 0.004608 0.000814 0.003292 -0.038631 7 8 9 10 11 12 1 C -0.046434 0.006374 -0.000297 0.000002 0.000000 0.000000 2 C 0.004814 0.000464 0.000020 0.000000 -0.000000 -0.000000 3 C 0.000323 0.007390 0.000106 -0.000006 0.000000 0.000000 4 C 0.006230 -0.065801 -0.014861 0.000428 0.000001 0.000000 5 C -0.044535 0.390377 -0.011998 0.003827 -0.000218 -0.000000 6 C 0.353506 -0.042380 0.007338 -0.000209 0.000002 0.000000 7 H 0.606723 -0.010438 0.000233 -0.000007 0.000000 -0.000000 8 C -0.010438 5.085212 0.551135 -0.003032 0.001680 -0.000218 9 C 0.000233 0.551135 4.920557 0.413645 -0.003032 0.003827 10 C -0.000007 -0.003032 0.413645 4.920557 0.551135 -0.011998 11 C 0.000000 0.001680 -0.003032 0.551135 5.085212 0.390377 12 C -0.000000 -0.000218 0.003827 -0.011998 0.390377 4.590251 13 C -0.000000 0.000001 0.000428 -0.014861 -0.065801 0.524158 14 C 0.000000 0.000000 -0.000006 0.000106 0.007390 -0.009608 15 C -0.000000 -0.000000 0.000000 0.000020 0.000464 -0.033698 16 C -0.000000 0.000000 0.000002 -0.000297 0.006374 -0.010961 17 C 0.000000 0.000002 -0.000209 0.007338 -0.042380 0.508089 18 H 0.000000 0.000000 -0.000007 0.000233 -0.010438 -0.044535 19 H 0.000000 0.000000 -0.000000 0.000002 -0.000170 0.003292 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000005 0.000671 21 H -0.000000 0.000000 -0.000000 0.000004 -0.000187 0.003175 22 H 0.000000 -0.000014 0.000090 0.005351 -0.014779 -0.037020 23 H 0.000000 0.000470 -0.008688 -0.062831 0.354894 -0.042683 24 H 0.000003 -0.005559 -0.054953 0.357723 -0.049066 -0.011426 25 H 0.000006 -0.049066 0.357723 -0.054953 -0.005559 0.000298 26 H 0.007795 0.354894 -0.062831 -0.008688 0.000470 0.000004 27 H -0.000173 -0.014779 0.005351 0.000090 -0.000014 -0.000000 28 H 0.000018 -0.000187 0.000004 -0.000000 0.000000 0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.005667 -0.000170 0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C 0.000001 0.000000 -0.000000 0.000000 0.000002 0.000000 9 C 0.000428 -0.000006 0.000000 0.000002 -0.000209 -0.000007 10 C -0.014861 0.000106 0.000020 -0.000297 0.007338 0.000233 11 C -0.065801 0.007390 0.000464 0.006374 -0.042380 -0.010438 12 C 0.524158 -0.009608 -0.033698 -0.010961 0.508089 -0.044535 13 C 5.025316 0.520235 -0.036354 -0.043072 -0.062552 0.006230 14 C 0.520235 4.870881 0.542108 -0.024871 -0.046724 0.000323 15 C -0.036354 0.542108 4.862082 0.547183 -0.034974 0.004814 16 C -0.043072 -0.024871 0.547183 4.873945 0.508820 -0.046434 17 C -0.062552 -0.046724 -0.034974 0.508820 5.040269 0.353506 18 H 0.006230 0.000323 0.004814 -0.046434 0.353506 0.606723 19 H 0.000814 0.004608 -0.042989 0.357251 -0.038631 -0.005667 20 H 0.004735 -0.042893 0.358924 -0.042879 0.004662 -0.000180 21 H -0.038969 0.357369 -0.042946 0.004565 0.000875 0.000018 22 H 0.350635 -0.048800 0.004876 0.000244 0.006530 -0.000173 23 H 0.006359 -0.000152 -0.000007 0.000332 -0.010352 0.007795 24 H 0.003399 0.000114 -0.000006 0.000006 0.000090 0.000006 25 H 0.000004 0.000000 0.000000 -0.000000 -0.000006 0.000003 26 H -0.000003 -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 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000004 5 C -0.000000 0.000000 0.000000 -0.000000 0.000004 0.000298 6 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000006 7 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000003 8 C 0.000000 -0.000000 0.000000 -0.000014 0.000470 -0.005559 9 C -0.000000 -0.000000 -0.000000 0.000090 -0.008688 -0.054953 10 C 0.000002 -0.000000 0.000004 0.005351 -0.062831 0.357723 11 C -0.000170 0.000005 -0.000187 -0.014779 0.354894 -0.049066 12 C 0.003292 0.000671 0.003175 -0.037020 -0.042683 -0.011426 13 C 0.000814 0.004735 -0.038969 0.350635 0.006359 0.003399 14 C 0.004608 -0.042893 0.357369 -0.048800 -0.000152 0.000114 15 C -0.042989 0.358924 -0.042946 0.004876 -0.000007 -0.000006 16 C 0.357251 -0.042879 0.004565 0.000244 0.000332 0.000006 17 C -0.038631 0.004662 0.000875 0.006530 -0.010352 0.000090 18 H -0.005667 -0.000180 0.000018 -0.000173 0.007795 0.000006 19 H 0.596642 -0.005465 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005465 0.598024 -0.005424 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005424 0.596956 -0.005597 0.000003 0.000005 22 H 0.000017 -0.000179 -0.005597 0.605610 -0.000053 0.004658 23 H -0.000010 -0.000000 0.000003 -0.000053 0.619657 0.006262 24 H 0.000000 -0.000000 0.000005 0.004658 0.006262 0.610823 25 H -0.000000 0.000000 0.000000 0.000004 0.005846 0.005352 26 H 0.000000 0.000000 0.000000 0.000002 0.000018 0.005846 27 H 0.000000 0.000000 0.000000 -0.000000 0.000002 0.000004 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 25 26 27 28 29 30 1 C 0.000006 0.000332 0.000244 0.004565 -0.042879 0.357251 2 C -0.000006 -0.000007 0.004876 -0.042946 0.358924 -0.042989 3 C 0.000114 -0.000152 -0.048800 0.357369 -0.042893 0.004608 4 C 0.003399 0.006359 0.350635 -0.038969 0.004735 0.000814 5 C -0.011426 -0.042683 -0.037020 0.003175 0.000671 0.003292 6 C 0.000090 -0.010352 0.006530 0.000875 0.004662 -0.038631 7 H 0.000006 0.007795 -0.000173 0.000018 -0.000180 -0.005667 8 C -0.049066 0.354894 -0.014779 -0.000187 0.000005 -0.000170 9 C 0.357723 -0.062831 0.005351 0.000004 -0.000000 0.000002 10 C -0.054953 -0.008688 0.000090 -0.000000 -0.000000 -0.000000 11 C -0.005559 0.000470 -0.000014 0.000000 -0.000000 0.000000 12 C 0.000298 0.000004 -0.000000 0.000000 0.000000 -0.000000 13 C 0.000004 -0.000003 0.000000 -0.000000 0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.000006 -0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 H 0.000004 0.000002 -0.000000 0.000000 0.000000 0.000000 23 H 0.005846 0.000018 0.000002 0.000000 0.000000 0.000000 24 H 0.005352 0.005846 0.000004 0.000000 0.000000 -0.000000 25 H 0.610823 0.006262 0.004658 0.000005 -0.000000 0.000000 26 H 0.006262 0.619657 -0.000053 0.000003 -0.000000 -0.000010 27 H 0.004658 -0.000053 0.605610 -0.005597 -0.000179 0.000017 28 H 0.000005 0.000003 -0.005597 0.596956 -0.005424 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005424 0.598024 -0.005465 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005465 0.596642 Mulliken charges: 1 1 C -0.130207 2 C -0.129498 3 C -0.130082 4 C -0.180703 5 C 0.178005 6 C -0.194353 7 H 0.127782 8 C -0.206359 9 C -0.103580 10 C -0.103580 11 C -0.206359 12 C 0.178005 13 C -0.180703 14 C -0.130082 15 C -0.129498 16 C -0.130207 17 C -0.194353 18 H 0.127782 19 H 0.130496 20 H 0.129999 21 H 0.130342 22 H 0.128600 23 H 0.123136 24 H 0.126422 25 H 0.126422 26 H 0.123136 27 H 0.128600 28 H 0.130342 29 H 0.129999 30 H 0.130496 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000289 2 C 0.000501 3 C 0.000260 4 C -0.052104 5 C 0.178005 6 C -0.066571 8 C -0.083223 9 C 0.022842 10 C 0.022842 11 C -0.083223 12 C 0.178005 13 C -0.052104 14 C 0.000260 15 C 0.000501 16 C 0.000289 17 C -0.066571 Electronic spatial extent (au): = 7392.7085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3184 YY= -80.5546 ZZ= -100.8017 XY= 0.1081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5732 YY= 7.3369 ZZ= -12.9101 XY= 0.1081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.6487 YYYY= -8496.8792 ZZZZ= -104.5982 XXXY= -31.4361 XXXZ= 0.0000 YYYX= -26.8924 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1531.3670 XXZZ= -140.2592 YYZZ= -1766.0825 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -13.9873 N-N= 8.669328773047D+02 E-N=-3.164128772486D+03 KE= 6.120021258836D+02 Symmetry AG KE= 2.991264588211D+02 Symmetry BG KE= 8.669491268210D+00 Symmetry AU KE= 8.329915543765D+00 Symmetry BU KE= 2.958762602506D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C16H14\BESSELMAN\24-Apr-2024\0 \\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C16H14 (1E,3E)-1,4-diphenyl buta-1,3-diene\\0,1\C\C,1,1.395534191\C,2,1.398641114,1,119.3876393\C, 3,1.390846237,2,120.5004133,1,0.,0\C,4,1.409992372,3,120.9553862,2,0., 0\C,1,1.393061705,2,120.0994518,3,0.,0\H,6,1.087731759,1,119.689967,2, 180.,0\C,5,1.462012548,6,118.8305378,1,180.,0\C,8,1.354145016,5,127.74 31516,6,180.,0\C,9,1.442224198,8,123.7551902,5,180.,0\C,10,1.354145016 ,9,123.7551902,8,180.,0\C,11,1.462012548,10,127.7431516,9,180.,0\C,12, 1.409992372,11,123.4752843,10,0.,0\C,13,1.390846237,12,120.9553862,11, 180.,0\C,14,1.398641114,13,120.5004133,12,0.,0\C,15,1.395534191,14,119 .3876393,13,0.,0\C,16,1.393061705,15,120.0994518,14,0.,0\H,17,1.087731 759,16,119.689967,15,180.,0\H,16,1.086881616,15,120.1638692,14,180.,0\ H,15,1.08653278,14,120.2580202,13,180.,0\H,14,1.086981635,13,119.54645 84,12,180.,0\H,13,1.08607536,12,119.8802692,17,180.,0\H,11,1.090675608 ,10,117.4231782,9,0.,0\H,10,1.089594381,9,116.2025664,8,0.,0\H,9,1.089 594381,8,120.0422433,5,0.,0\H,8,1.090675608,5,114.8336703,6,0.,0\H,4,1 .08607536,5,119.8802692,6,180.,0\H,3,1.086981635,4,119.5464584,5,180., 0\H,2,1.08653278,1,120.3543405,6,180.,0\H,1,1.086881616,2,120.1638692, 3,180.,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-618.1173825\RMSD=2.7 39e-09\Dipole=0.,0.,0.\Quadrupole=5.2816674,-9.5983498,4.3166825,0.,-0 .451164,0.\PG=C02H [SGH(C16H14)]\\@ The archive entry for this job was punched. MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 1 minutes 36.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 36.5 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 24 07:41:00 2024.