Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611627/Gau-23601.inp" -scrdir="/scratch/webmo-13362/611627/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23602. 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 20-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------ 2'-Bromo-2-,6-dimethoxybenzene ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 H 13 B13 12 A12 5 D11 0 H 13 B14 12 A13 5 D12 0 H 13 B15 12 A14 5 D13 0 C 4 B16 5 A15 6 D14 0 C 17 B17 4 A16 5 D15 0 C 18 B18 17 A17 4 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 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 Br 18 B26 17 A25 4 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.41785 B2 1.36306 B3 1.40749 B4 1.40691 B5 1.40184 B6 1.39261 B7 1.40092 B8 1.08306 B9 1.08682 B10 1.08301 B11 1.36535 B12 1.41782 B13 1.0916 B14 1.09819 B15 1.09783 B16 1.49101 B17 1.40167 B18 1.39384 B19 1.39402 B20 1.39523 B21 1.39306 B22 1.08602 B23 1.08647 B24 1.08661 B25 1.08457 B26 1.91522 B27 1.09145 B28 1.09752 B29 1.09816 A1 118.5915 A2 115.21977 A3 118.55682 A4 120.91775 A5 119.04383 A6 120.96965 A7 121.01755 A8 119.24232 A9 119.91348 A10 123.65765 A11 118.53776 A12 105.7584 A13 111.69443 A14 111.59965 A15 120.73074 A16 122.96619 A17 122.11547 A18 119.47801 A19 119.82356 A20 119.82337 A21 120.02138 A22 120.30038 A23 119.60472 A24 119.66199 A25 120.15564 A26 105.75889 A27 111.47379 A28 111.67182 D1 174.60989 D2 179.22838 D3 0.17675 D4 0.08694 D5 -0.29815 D6 -179.93897 D7 179.9012 D8 -179.82789 D9 -179.61681 D10 1.60349 D11 179.01926 D12 -62.22978 D13 60.28477 D14 179.55108 D15 107.78229 D16 179.58867 D17 0.35001 D18 0.0634 D19 -0.21383 D20 -179.90387 D21 179.90233 D22 179.96602 D23 -179.90843 D24 -0.90347 D25 -177.0592 D26 -58.31253 D27 64.25275 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417846 3 6 0 1.196837 0.000000 2.070153 4 6 0 1.116752 0.119612 3.470262 5 6 0 2.310119 0.110741 4.215369 6 6 0 3.554377 -0.010595 3.581133 7 6 0 3.598022 -0.121440 2.193624 8 6 0 2.435407 -0.119222 1.426494 9 1 0 2.497988 -0.210323 0.349087 10 1 0 4.561037 -0.214043 1.698444 11 1 0 4.474531 -0.012332 4.152289 12 8 0 2.158300 0.232647 5.566764 13 6 0 3.320370 0.272353 6.378070 14 1 0 2.962689 0.389323 7.402749 15 1 0 3.901164 -0.656506 6.301066 16 1 0 3.964750 1.122798 6.119722 17 6 0 -0.204970 0.238884 4.149920 18 6 0 -0.987286 1.400761 4.097875 19 6 0 -2.224694 1.489986 4.733216 20 6 0 -2.706898 0.397510 5.452430 21 6 0 -1.948603 -0.771051 5.530749 22 6 0 -0.715688 -0.841397 4.886094 23 1 0 -0.123503 -1.749936 4.943635 24 1 0 -2.316237 -1.626589 6.090500 25 1 0 -3.671052 0.465011 5.948995 26 1 0 -2.797749 2.408324 4.665668 27 35 0 -0.362300 2.939531 3.144125 28 1 0 -1.049045 0.053891 -0.296427 29 1 0 0.536492 0.869080 -0.401775 30 1 0 0.443323 -0.919217 -0.405539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417846 0.000000 3 C 2.391224 1.363056 0.000000 4 C 3.647487 2.339626 1.407489 0.000000 5 C 4.808144 3.629744 2.419424 1.406907 0.000000 6 C 5.045615 4.160952 2.800209 2.443618 1.401840 7 C 4.215744 3.682708 2.407422 2.800824 2.408331 8 C 2.824944 2.438339 1.400916 2.443948 2.801143 9 H 2.531016 2.725147 2.167786 3.429053 3.884136 10 H 4.871713 4.574671 3.391434 3.887643 3.392201 11 H 6.104350 5.243925 3.883133 3.428885 2.168826 12 O 5.975052 4.682510 3.633844 2.343698 1.365349 13 C 7.195749 5.975186 4.810584 3.651659 2.392489 14 H 7.983094 6.689406 5.630842 4.352549 3.265402 15 H 7.439994 6.284578 5.064091 4.045833 2.733172 16 H 7.377732 6.252004 5.032001 4.017104 2.718203 17 C 4.161840 2.750147 2.519437 1.491010 2.519202 18 C 4.441784 3.181103 3.293050 2.542088 3.542715 19 C 5.438075 4.261572 4.584631 3.825995 4.768124 20 C 6.100352 4.874748 5.180439 4.315844 5.175230 21 C 5.914453 4.616009 4.739624 3.799380 4.543622 22 C 5.009399 3.639904 3.506455 2.507180 3.242213 23 H 5.245670 3.938110 3.614204 2.684076 3.148810 24 H 6.716020 5.463006 5.581278 4.658355 5.285603 25 H 7.005955 5.850143 6.241634 5.402452 6.237417 26 H 5.949444 4.916886 5.337925 4.689405 5.618894 27 Br 4.319447 3.428139 3.496450 3.200922 4.036265 28 H 1.091453 2.010506 3.263065 4.345451 5.625257 29 H 1.097518 2.086659 2.702181 3.986361 5.003883 30 H 1.098161 2.089553 2.746233 4.068723 5.089060 6 7 8 9 10 6 C 0.000000 7 C 1.392614 0.000000 8 C 2.430301 1.392898 0.000000 9 H 3.406167 2.149486 1.083061 0.000000 10 H 2.144591 1.086819 2.145052 2.465147 0.000000 11 H 1.083007 2.148614 3.405790 4.290719 2.463641 12 O 2.439452 3.684597 4.164425 5.247453 4.575650 13 C 2.820935 4.212096 5.045254 6.103926 4.865668 14 H 3.887772 5.272524 6.020985 7.094340 5.954650 15 H 2.817001 4.153225 5.118453 6.131397 4.670689 16 H 2.810235 4.134836 5.089980 6.101544 4.657296 17 C 3.810309 4.291816 3.810103 4.685521 5.378634 18 C 4.783895 5.193103 4.600157 5.366203 6.256896 19 C 6.080847 6.553644 5.936371 6.664485 7.626251 20 C 6.547661 7.116259 6.551219 7.314670 8.203004 21 C 5.887452 6.505648 6.040640 6.851001 7.574446 22 C 4.541653 5.135740 4.734952 5.595570 6.196653 23 H 4.290515 4.905538 4.645161 5.509309 5.902130 24 H 6.585778 7.240827 6.826655 7.625378 8.281445 25 H 7.618386 8.202815 7.621233 8.358954 9.289542 26 H 6.883088 7.308666 6.653320 7.316763 8.356612 27 Br 4.922863 5.094816 4.487025 5.090684 6.022813 28 H 6.019230 5.275067 3.890994 3.614961 5.960229 29 H 5.073955 4.134028 2.815171 2.361434 4.667016 30 H 5.137880 4.164640 2.822187 2.300792 4.677562 11 12 13 14 15 11 H 0.000000 12 O 2.725009 0.000000 13 C 2.523337 1.417816 0.000000 14 H 3.607281 2.010579 1.091597 0.000000 15 H 2.315373 2.089825 1.098194 1.785552 0.000000 16 H 2.327915 2.088395 1.097828 1.785572 1.789651 17 C 4.686240 2.755455 4.170587 4.542862 4.721175 18 C 5.641917 3.662900 5.002849 5.248571 5.743112 19 C 6.890141 4.635336 5.910661 5.936902 6.677703 20 C 7.309668 4.869333 6.099216 5.995667 6.745192 21 C 6.613052 4.227926 5.437713 5.382532 5.901380 22 C 5.306994 3.142720 4.444794 4.623708 4.832355 23 H 4.978695 3.086349 4.243526 4.488680 4.385904 24 H 7.244102 4.873658 5.954832 5.801117 6.296148 25 H 8.355030 5.846490 7.007226 6.791587 7.662912 26 H 7.681744 5.487073 6.702692 6.689591 7.546068 27 Br 5.755417 4.421518 5.579812 5.974528 6.408969 28 H 7.092627 6.685509 7.980503 8.688144 8.278657 29 H 6.084779 6.217617 7.353391 8.187013 7.653529 30 H 6.151982 6.319521 7.464221 8.308360 7.550115 16 17 18 19 20 16 H 0.000000 17 C 4.695529 0.000000 18 C 5.356099 1.401672 0.000000 19 C 6.353459 2.446380 1.393843 0.000000 20 C 6.744050 2.825125 2.407986 1.394020 0.000000 21 C 6.237091 2.442726 2.773811 2.413415 1.395234 22 C 5.223639 1.403493 2.392138 2.781334 2.412580 23 H 5.133186 2.142901 3.374658 3.867347 3.397694 24 H 6.856441 3.421007 3.860248 3.400535 2.157945 25 H 7.665984 3.911717 3.391884 2.149568 1.086613 26 H 7.035499 3.419791 2.148337 1.084574 2.161162 27 Br 5.556803 2.886151 1.915217 2.845153 4.157797 28 H 8.212654 4.529535 4.596495 5.361141 5.992988 29 H 7.372059 4.654550 4.780317 5.863259 6.709222 30 H 7.690859 4.744860 5.263998 6.271314 6.780373 21 22 23 24 25 21 C 0.000000 22 C 1.393057 0.000000 23 H 2.152652 1.086019 0.000000 24 H 1.086472 2.151483 2.477619 0.000000 25 H 2.160928 3.401564 4.301377 2.496065 0.000000 26 H 3.402623 3.865780 4.951766 4.306103 2.487178 27 Br 4.688363 4.177888 5.028554 5.774811 4.993834 28 H 5.953631 5.269839 5.618600 6.724777 6.785959 29 H 6.637813 5.696950 5.989010 7.517716 7.628825 30 H 6.401780 5.417633 5.442890 7.093241 7.695731 26 27 28 29 30 26 H 0.000000 27 Br 2.920391 0.000000 28 H 5.764001 4.542679 0.000000 29 H 6.258228 4.203332 1.785934 0.000000 30 H 6.877080 5.304628 1.784939 1.790726 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567947 -3.283197 1.539077 2 8 0 0.262136 -1.922697 1.282552 3 6 0 1.231250 -1.125366 0.750570 4 6 0 0.818404 0.177655 0.414831 5 6 0 1.766999 1.065686 -0.124573 6 6 0 3.094703 0.664710 -0.328477 7 6 0 3.468358 -0.633565 0.009516 8 6 0 2.555065 -1.536711 0.548393 9 1 0 2.873353 -2.539499 0.805552 10 1 0 4.496485 -0.948352 -0.148724 11 1 0 3.825287 1.344968 -0.748477 12 8 0 1.297441 2.311134 -0.428800 13 6 0 2.187873 3.246431 -1.014079 14 1 0 1.599401 4.150090 -1.183446 15 1 0 3.027254 3.480850 -0.345860 16 1 0 2.580900 2.884695 -1.973195 17 6 0 -0.590296 0.611623 0.639210 18 6 0 -1.660009 0.168036 -0.150491 19 6 0 -2.971774 0.578837 0.080407 20 6 0 -3.239764 1.464687 1.122876 21 6 0 -2.195947 1.931666 1.922286 22 6 0 -0.892116 1.506709 1.677245 23 1 0 -0.077409 1.866937 2.298474 24 1 0 -2.395802 2.623484 2.735838 25 1 0 -4.261566 1.786725 1.304370 26 1 0 -3.769582 0.209371 -0.554650 27 35 0 -1.345590 -1.030584 -1.610802 28 1 0 -0.357370 -3.730938 1.905936 29 1 0 0.886165 -3.802528 0.626071 30 1 0 1.347764 -3.386051 2.305408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308575 0.3400228 0.2753817 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.3561165909 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= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. 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) = -3263.44878852 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 296 NBasis= 296 NAE= 74 NBE= 74 NFC= 0 NFV= 0 NROrb= 296 NOA= 74 NOB= 74 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.19730532D+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= 5.48D-13 3.33D-08 XBig12= 3.97D+01 1.66D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.48D-13 3.33D-08 XBig12= 1.13D-01 1.35D-01. 3 vectors produced by pass 2 Test12= 5.48D-13 3.33D-08 XBig12= 3.33D-04 4.12D-03. 3 vectors produced by pass 3 Test12= 5.48D-13 3.33D-08 XBig12= 5.79D-07 2.23D-04. 3 vectors produced by pass 4 Test12= 5.48D-13 3.33D-08 XBig12= 1.61D-09 1.19D-05. 3 vectors produced by pass 5 Test12= 5.48D-13 3.33D-08 XBig12= 3.97D-12 3.53D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 137.0288 Anisotropy = 67.4457 XX= 111.9337 YX= -7.9235 ZX= 4.1762 XY= -11.9903 YY= 177.8528 ZY= -10.9528 XZ= 3.4770 YZ= -13.6349 ZZ= 121.3001 Eigenvalues: 110.0204 119.0735 181.9926 2 O Isotropic = 234.6033 Anisotropy = 94.5443 XX= 243.6244 YX= 59.2446 ZX= -4.4183 XY= 24.7682 YY= 171.1831 ZY= 28.5062 XZ= 2.0415 YZ= 30.1540 ZZ= 289.0025 Eigenvalues: 146.7143 259.4628 297.6329 3 C Isotropic = 39.2087 Anisotropy = 125.2431 XX= 12.3846 YX= -19.5442 ZX= 36.0832 XY= -13.7390 YY= 6.9551 ZY= 43.4144 XZ= 34.8293 YZ= 44.0842 ZZ= 98.2864 Eigenvalues: -31.5989 26.5209 122.7041 4 C Isotropic = 75.7441 Anisotropy = 116.7177 XX= 36.4416 YX= 12.8376 ZX= 26.3763 XY= 13.7297 YY= 55.2686 ZY= 32.2026 XZ= 25.4867 YZ= 30.8973 ZZ= 135.5219 Eigenvalues: 28.3560 45.3203 153.5559 5 C Isotropic = 40.1015 Anisotropy = 123.0385 XX= 29.9973 YX= 21.3304 ZX= 17.5805 XY= 14.9487 YY= -12.3865 ZY= 43.1573 XZ= 16.6118 YZ= 42.3982 ZZ= 102.6937 Eigenvalues: -29.0633 27.2406 122.1272 6 C Isotropic = 92.8479 Anisotropy = 133.7132 XX= 52.5748 YX= -11.3759 ZX= 37.7883 XY= -26.7983 YY= 69.3880 ZY= 45.3708 XZ= 42.7117 YZ= 41.7414 ZZ= 156.5809 Eigenvalues: 16.0454 80.5082 181.9900 7 C Isotropic = 66.8052 Anisotropy = 164.8243 XX= -13.5479 YX= 32.2486 ZX= 38.5092 XY= 32.0416 YY= 58.2569 ZY= 31.5344 XZ= 39.4039 YZ= 31.9669 ZZ= 155.7066 Eigenvalues: -29.6080 53.3356 176.6881 8 C Isotropic = 92.9267 Anisotropy = 133.9279 XX= 79.5100 YX= 22.3236 ZX= 19.8689 XY= 37.4198 YY= 37.5301 ZY= 38.7463 XZ= 19.0696 YZ= 45.4709 ZZ= 161.7401 Eigenvalues: 15.7624 80.8058 182.2120 9 H Isotropic = 26.0735 Anisotropy = 6.6506 XX= 30.0541 YX= 0.2641 ZX= -1.7283 XY= 0.2728 YY= 25.6892 ZY= -1.6039 XZ= -1.7124 YZ= -1.6428 ZZ= 22.4772 Eigenvalues: 21.5358 26.1775 30.5072 10 H Isotropic = 25.0994 Anisotropy = 4.0221 XX= 26.1240 YX= 0.1155 ZX= -1.0527 XY= 0.1206 YY= 27.0425 ZY= -1.8807 XZ= -0.9075 YZ= -1.8268 ZZ= 22.1317 Eigenvalues: 21.3432 26.1742 27.7808 11 H Isotropic = 26.0698 Anisotropy = 6.3273 XX= 28.3776 YX= -2.1864 ZX= -0.7340 XY= -2.2080 YY= 27.7462 ZY= -1.2937 XZ= -0.8743 YZ= -1.2387 ZZ= 22.0858 Eigenvalues: 21.5655 26.3560 30.2880 12 O Isotropic = 236.1405 Anisotropy = 90.5917 XX= 203.5981 YX= -55.6587 ZX= 46.3433 XY= -28.1024 YY= 230.7702 ZY= 29.8275 XZ= 34.5199 YZ= 36.9045 ZZ= 274.0533 Eigenvalues: 150.9071 260.9795 296.5350 13 C Isotropic = 137.2032 Anisotropy = 67.4567 XX= 133.9911 YX= 27.8317 ZX= -14.2547 XY= 31.6592 YY= 147.6553 ZY= -19.0572 XZ= -16.3823 YZ= -17.3408 ZZ= 129.9630 Eigenvalues: 110.2633 119.1719 182.1743 14 H Isotropic = 28.4757 Anisotropy = 9.1261 XX= 27.1730 YX= 1.4048 ZX= -1.3445 XY= 0.0245 YY= 33.1207 ZY= -3.1251 XZ= -1.1186 YZ= -3.7450 ZZ= 25.1333 Eigenvalues: 23.6206 27.2467 34.5598 15 H Isotropic = 28.6808 Anisotropy = 9.4738 XX= 30.4475 YX= 3.5574 ZX= 1.3035 XY= 5.3531 YY= 30.5150 ZY= 0.5282 XZ= -0.3038 YZ= 0.6527 ZZ= 25.0798 Eigenvalues: 25.0162 26.0295 34.9966 16 H Isotropic = 28.7302 Anisotropy = 9.2406 XX= 27.8468 YX= 0.5664 ZX= -3.4345 XY= 2.7921 YY= 27.2867 ZY= -3.3866 XZ= -3.6289 YZ= -2.6389 ZZ= 31.0572 Eigenvalues: 25.4355 25.8645 34.8907 17 C Isotropic = 57.4037 Anisotropy = 151.7654 XX= -20.7797 YX= 31.3369 ZX= -1.2148 XY= 32.5945 YY= 104.4856 ZY= -58.6214 XZ= 3.4016 YZ= -58.2363 ZZ= 88.5051 Eigenvalues: -30.7038 44.3342 158.5806 18 C Isotropic = 51.6623 Anisotropy = 99.9340 XX= 59.8920 YX= 13.1624 ZX= 3.9158 XY= 15.6491 YY= 63.8608 ZY= -66.3763 XZ= 7.5253 YZ= -69.1080 ZZ= 31.2342 Eigenvalues: -24.2780 60.9800 118.2850 19 C Isotropic = 64.3891 Anisotropy = 137.5675 XX= 14.0270 YX= -13.6768 ZX= -48.0330 XY= -10.4011 YY= 110.6282 ZY= -59.0530 XZ= -43.7809 YZ= -62.4662 ZZ= 68.5121 Eigenvalues: -25.9812 63.0477 156.1008 20 C Isotropic = 69.1861 Anisotropy = 158.7433 XX= -11.0954 YX= 34.2459 ZX= 2.6832 XY= 36.8314 YY= 119.3116 ZY= -61.3689 XZ= 3.6690 YZ= -61.4835 ZZ= 99.3422 Eigenvalues: -23.4775 56.0209 175.0150 21 C Isotropic = 70.7425 Anisotropy = 162.7550 XX= 57.2828 YX= 23.3102 ZX= 2.4831 XY= 22.0659 YY= 97.1482 ZY= -97.2579 XZ= -1.3611 YZ= -97.4546 ZZ= 57.7965 Eigenvalues: -24.5771 57.5588 179.2458 22 C Isotropic = 62.5436 Anisotropy = 154.8954 XX= 12.7733 YX= -5.9522 ZX= -41.5824 XY= -10.7595 YY= 110.6293 ZY= -70.4215 XZ= -51.8654 YZ= -72.9260 ZZ= 64.2283 Eigenvalues: -31.3803 53.2039 165.8072 23 H Isotropic = 25.1073 Anisotropy = 9.2411 XX= 25.4355 YX= -1.7611 ZX= -2.4137 XY= -2.3642 YY= 24.3861 ZY= 3.0873 XZ= -4.3071 YZ= 4.2465 ZZ= 25.5004 Eigenvalues: 21.0686 22.9852 31.2681 24 H Isotropic = 25.1348 Anisotropy = 4.1684 XX= 27.7873 YX= -0.5616 ZX= 0.3817 XY= -0.8246 YY= 23.5656 ZY= 1.9703 XZ= -0.1738 YZ= 2.0483 ZZ= 24.0514 Eigenvalues: 21.7273 25.7633 27.9137 25 H Isotropic = 25.1297 Anisotropy = 3.6863 XX= 26.1413 YX= -0.5048 ZX= 0.3113 XY= -0.3095 YY= 24.1232 ZY= 2.9205 XZ= 0.3212 YZ= 2.9204 ZZ= 25.1247 Eigenvalues: 21.6025 26.1995 27.5873 26 H Isotropic = 24.9415 Anisotropy = 9.4854 XX= 28.5927 YX= -3.0914 ZX= -1.8914 XY= -3.2323 YY= 23.1286 ZY= 3.2230 XZ= -1.9462 YZ= 3.1583 ZZ= 23.1032 Eigenvalues: 19.8132 23.7461 31.2650 27 Br Isotropic = 2206.3700 Anisotropy = 1069.1199 XX= 1872.4972 YX= -74.1957 ZX= -96.3732 XY= -114.0536 YY= 2250.9998 ZY= 504.9094 XZ= -128.8902 YZ= 516.6949 ZZ= 2495.6131 Eigenvalues: 1845.4614 1854.5321 2919.1167 28 H Isotropic = 28.4161 Anisotropy = 9.2052 XX= 27.6155 YX= 0.8126 ZX= -1.0882 XY= 2.4141 YY= 32.4393 ZY= -3.6688 XZ= -1.3712 YZ= -3.7320 ZZ= 25.1933 Eigenvalues: 23.5674 27.1279 34.5529 29 H Isotropic = 28.6582 Anisotropy = 8.8668 XX= 26.1604 YX= -0.6660 ZX= -0.4148 XY= -2.1906 YY= 33.9287 ZY= 2.5237 XZ= 0.7865 YZ= 1.2573 ZZ= 25.8855 Eigenvalues: 25.1602 26.2449 34.5694 30 H Isotropic = 28.6672 Anisotropy = 9.8969 XX= 27.3252 YX= -1.2946 ZX= 2.1010 XY= -3.4852 YY= 29.9661 ZY= -4.4417 XZ= 2.3933 YZ= -4.6183 ZZ= 28.7103 Eigenvalues: 24.7537 25.9827 35.2651 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89561 -61.85702 -56.37797 -56.37388 -56.37379 Alpha occ. eigenvalues -- -19.17486 -19.17343 -10.24684 -10.24596 -10.23893 Alpha occ. eigenvalues -- -10.23685 -10.23395 -10.20156 -10.19111 -10.19071 Alpha occ. eigenvalues -- -10.18998 -10.18791 -10.18716 -10.18670 -10.17944 Alpha occ. eigenvalues -- -10.17898 -8.56771 -6.52147 -6.50888 -6.50848 Alpha occ. eigenvalues -- -2.63718 -2.63362 -2.63332 -2.62327 -2.62327 Alpha occ. eigenvalues -- -1.06231 -1.06020 -0.86729 -0.84272 -0.78696 Alpha occ. eigenvalues -- -0.77590 -0.75026 -0.73347 -0.70969 -0.70097 Alpha occ. eigenvalues -- -0.68279 -0.62235 -0.59634 -0.58192 -0.57659 Alpha occ. eigenvalues -- -0.53759 -0.50797 -0.49677 -0.48378 -0.47446 Alpha occ. eigenvalues -- -0.46977 -0.46311 -0.45323 -0.44361 -0.44102 Alpha occ. eigenvalues -- -0.41978 -0.40708 -0.40408 -0.38989 -0.38118 Alpha occ. eigenvalues -- -0.37695 -0.36197 -0.35277 -0.34069 -0.33988 Alpha occ. eigenvalues -- -0.33211 -0.31733 -0.30043 -0.29486 -0.27043 Alpha occ. eigenvalues -- -0.24799 -0.22883 -0.21604 -0.21307 Alpha virt. eigenvalues -- -0.00926 0.00145 0.01129 0.02265 0.02605 Alpha virt. eigenvalues -- 0.09192 0.10654 0.10854 0.11698 0.13403 Alpha virt. eigenvalues -- 0.14034 0.15182 0.15514 0.15657 0.16020 Alpha virt. eigenvalues -- 0.16805 0.16925 0.17167 0.18358 0.18865 Alpha virt. eigenvalues -- 0.19121 0.20353 0.24012 0.25702 0.26099 Alpha virt. eigenvalues -- 0.28598 0.29704 0.30230 0.31711 0.33186 Alpha virt. eigenvalues -- 0.35286 0.37076 0.37585 0.40103 0.43526 Alpha virt. eigenvalues -- 0.44676 0.45722 0.46498 0.47101 0.48506 Alpha virt. eigenvalues -- 0.48862 0.49957 0.50446 0.51306 0.53006 Alpha virt. eigenvalues -- 0.53054 0.53484 0.55249 0.55835 0.56370 Alpha virt. eigenvalues -- 0.56943 0.57529 0.57831 0.58551 0.58844 Alpha virt. eigenvalues -- 0.60348 0.60746 0.61196 0.61693 0.62151 Alpha virt. eigenvalues -- 0.63065 0.63796 0.64330 0.64973 0.66660 Alpha virt. eigenvalues -- 0.68154 0.68705 0.70538 0.73278 0.73539 Alpha virt. eigenvalues -- 0.75131 0.76289 0.78378 0.81030 0.82277 Alpha virt. eigenvalues -- 0.83464 0.84205 0.84714 0.84740 0.85071 Alpha virt. eigenvalues -- 0.85588 0.85688 0.86580 0.86957 0.87612 Alpha virt. eigenvalues -- 0.89179 0.89917 0.92023 0.93074 0.93740 Alpha virt. eigenvalues -- 0.94411 0.95876 0.97476 0.99100 1.00387 Alpha virt. eigenvalues -- 1.01129 1.02590 1.05690 1.05985 1.07598 Alpha virt. eigenvalues -- 1.07832 1.09953 1.11646 1.12538 1.14257 Alpha virt. eigenvalues -- 1.15316 1.18889 1.20485 1.22223 1.23401 Alpha virt. eigenvalues -- 1.23995 1.27542 1.28614 1.31902 1.33160 Alpha virt. eigenvalues -- 1.36275 1.39228 1.40395 1.42387 1.43150 Alpha virt. eigenvalues -- 1.44805 1.47013 1.47207 1.47640 1.48528 Alpha virt. eigenvalues -- 1.49499 1.52101 1.52827 1.54294 1.55766 Alpha virt. eigenvalues -- 1.57840 1.63035 1.67394 1.70206 1.71886 Alpha virt. eigenvalues -- 1.74316 1.76206 1.79070 1.81318 1.83009 Alpha virt. eigenvalues -- 1.84202 1.86811 1.88745 1.91603 1.93297 Alpha virt. eigenvalues -- 1.94301 1.94388 1.95207 1.96348 1.98203 Alpha virt. eigenvalues -- 1.98726 2.01388 2.04720 2.06575 2.06984 Alpha virt. eigenvalues -- 2.08616 2.10171 2.11176 2.12798 2.13124 Alpha virt. eigenvalues -- 2.14554 2.16824 2.17508 2.20458 2.21151 Alpha virt. eigenvalues -- 2.22464 2.24381 2.25524 2.26349 2.27384 Alpha virt. eigenvalues -- 2.29338 2.30231 2.34747 2.35444 2.38505 Alpha virt. eigenvalues -- 2.39964 2.40263 2.41343 2.50334 2.53970 Alpha virt. eigenvalues -- 2.55947 2.56450 2.58655 2.62873 2.63812 Alpha virt. eigenvalues -- 2.64253 2.68124 2.68712 2.69635 2.73530 Alpha virt. eigenvalues -- 2.74563 2.75986 2.78124 2.80715 2.82597 Alpha virt. eigenvalues -- 2.85032 2.88514 3.00506 3.05581 3.08145 Alpha virt. eigenvalues -- 3.09434 3.26858 3.37848 3.46367 4.05840 Alpha virt. eigenvalues -- 4.08195 4.09255 4.11308 4.11921 4.16342 Alpha virt. eigenvalues -- 4.21684 4.24688 4.30638 4.36584 4.37439 Alpha virt. eigenvalues -- 4.41733 4.48922 4.62942 4.72138 4.87825 Alpha virt. eigenvalues -- 8.65683 73.43731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889461 0.250118 -0.043448 0.006256 -0.000039 -0.000000 2 O 0.250118 8.205399 0.297642 -0.072321 0.003265 0.000082 3 C -0.043448 0.297642 4.571717 0.511261 0.000027 -0.054549 4 C 0.006256 -0.072321 0.511261 5.236406 0.512120 -0.069293 5 C -0.000039 0.003265 0.000027 0.512120 4.580210 0.435680 6 C -0.000000 0.000082 -0.054549 -0.069293 0.435680 5.156329 7 C 0.000269 0.004112 0.011069 -0.031719 0.011102 0.501117 8 C -0.007668 -0.071039 0.439665 -0.069471 -0.054659 -0.029253 9 H 0.006563 -0.007870 -0.043895 0.003561 0.000652 0.004731 10 H -0.000007 -0.000055 0.002955 0.000954 0.002973 -0.037425 11 H -0.000000 0.000002 0.000659 0.003534 -0.044486 0.354277 12 O 0.000000 -0.000009 0.003137 -0.069637 0.302516 -0.071433 13 C -0.000000 0.000000 -0.000033 0.006113 -0.043959 -0.007895 14 H 0.000000 -0.000000 0.000006 0.000078 0.003078 0.000151 15 H 0.000000 -0.000000 -0.000021 -0.000336 -0.005217 0.005508 16 H 0.000000 0.000000 -0.000018 -0.000279 -0.005136 0.005724 17 C -0.000240 0.001433 -0.052694 0.250019 -0.053750 0.009685 18 C -0.000051 0.000092 -0.005468 -0.051445 -0.000074 -0.000078 19 C 0.000003 -0.000289 0.000118 0.007759 -0.000035 0.000002 20 C -0.000001 0.000021 0.000028 0.000011 0.000030 0.000000 21 C 0.000001 -0.000049 -0.000007 0.006811 0.000197 0.000003 22 C 0.000005 -0.000467 0.000250 -0.054998 -0.003576 0.000148 23 H -0.000001 -0.000006 0.000323 -0.006444 0.001686 -0.000099 24 H -0.000000 0.000000 -0.000001 -0.000189 -0.000006 -0.000000 25 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 26 H 0.000000 -0.000002 -0.000003 -0.000136 -0.000001 -0.000000 27 Br 0.000468 0.000949 -0.001515 -0.010736 0.000136 0.000124 28 H 0.386946 -0.033649 0.003137 0.000085 0.000006 -0.000000 29 H 0.362879 -0.035016 -0.004653 -0.000186 -0.000029 -0.000002 30 H 0.362263 -0.035202 -0.005696 -0.000413 -0.000011 -0.000004 7 8 9 10 11 12 1 C 0.000269 -0.007668 0.006563 -0.000007 -0.000000 0.000000 2 O 0.004112 -0.071039 -0.007870 -0.000055 0.000002 -0.000009 3 C 0.011069 0.439665 -0.043895 0.002955 0.000659 0.003137 4 C -0.031719 -0.069471 0.003561 0.000954 0.003534 -0.069637 5 C 0.011102 -0.054659 0.000652 0.002973 -0.044486 0.302516 6 C 0.501117 -0.029253 0.004731 -0.037425 0.354277 -0.071433 7 C 4.861567 0.501143 -0.039266 0.355714 -0.039154 0.004120 8 C 0.501143 5.151851 0.353979 -0.037350 0.004713 0.000086 9 H -0.039266 0.353979 0.595242 -0.005428 -0.000174 0.000002 10 H 0.355714 -0.037350 -0.005428 0.593375 -0.005441 -0.000055 11 H -0.039154 0.004713 -0.000174 -0.005441 0.595952 -0.007998 12 O 0.004120 0.000086 0.000002 -0.000055 -0.007998 8.199168 13 C 0.000288 -0.000002 -0.000000 -0.000007 0.006538 0.250572 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000068 -0.033895 15 H -0.000120 -0.000001 0.000000 0.000003 0.001669 -0.035364 16 H -0.000126 -0.000005 0.000000 0.000003 0.001632 -0.034912 17 C -0.000692 0.009658 -0.000130 0.000009 -0.000130 -0.002317 18 C 0.000021 0.000147 -0.000004 0.000000 -0.000000 -0.000513 19 C -0.000000 0.000004 -0.000000 0.000000 -0.000000 -0.000058 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000023 21 C -0.000000 0.000003 -0.000000 0.000000 -0.000000 -0.000191 22 C 0.000008 -0.000074 -0.000000 0.000000 -0.000003 0.003145 23 H -0.000016 -0.000015 0.000001 -0.000000 0.000004 0.000517 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 25 H -0.000000 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 Br -0.000050 -0.000431 0.000007 -0.000001 0.000003 0.000017 28 H 0.000000 0.000138 -0.000070 -0.000000 -0.000000 -0.000000 29 H -0.000147 0.006029 0.001613 0.000002 0.000000 0.000000 30 H -0.000094 0.005009 0.001595 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000240 -0.000051 2 O 0.000000 -0.000000 -0.000000 0.000000 0.001433 0.000092 3 C -0.000033 0.000006 -0.000021 -0.000018 -0.052694 -0.005468 4 C 0.006113 0.000078 -0.000336 -0.000279 0.250019 -0.051445 5 C -0.043959 0.003078 -0.005217 -0.005136 -0.053750 -0.000074 6 C -0.007895 0.000151 0.005508 0.005724 0.009685 -0.000078 7 C 0.000288 0.000000 -0.000120 -0.000126 -0.000692 0.000021 8 C -0.000002 -0.000000 -0.000001 -0.000005 0.009658 0.000147 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000130 -0.000004 10 H -0.000007 -0.000000 0.000003 0.000003 0.000009 0.000000 11 H 0.006538 -0.000068 0.001669 0.001632 -0.000130 -0.000000 12 O 0.250572 -0.033895 -0.035364 -0.034912 -0.002317 -0.000513 13 C 4.891148 0.386789 0.361984 0.363206 -0.000039 0.000007 14 H 0.386789 0.536704 -0.032415 -0.031322 -0.000051 0.000003 15 H 0.361984 -0.032415 0.604093 -0.049637 0.000052 -0.000001 16 H 0.363206 -0.031322 -0.049637 0.596562 0.000021 -0.000001 17 C -0.000039 -0.000051 0.000052 0.000021 4.881686 0.504265 18 C 0.000007 0.000003 -0.000001 -0.000001 0.504265 4.847086 19 C -0.000000 0.000000 -0.000000 0.000000 -0.025020 0.492490 20 C -0.000001 -0.000000 0.000000 0.000000 -0.035964 -0.025170 21 C 0.000004 0.000001 0.000000 -0.000000 -0.019011 -0.044514 22 C -0.000051 0.000021 -0.000010 0.000005 0.518368 -0.024948 23 H -0.000018 -0.000003 0.000003 0.000002 -0.040559 0.005765 24 H 0.000000 0.000000 -0.000000 0.000000 0.003740 0.000914 25 H -0.000000 -0.000000 0.000000 0.000000 0.000792 0.004020 26 H 0.000000 0.000000 0.000000 -0.000000 0.004488 -0.039251 27 Br -0.000007 -0.000001 0.000000 0.000002 -0.061332 0.266611 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000062 0.000031 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000026 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000036 -0.000004 19 20 21 22 23 24 1 C 0.000003 -0.000001 0.000001 0.000005 -0.000001 -0.000000 2 O -0.000289 0.000021 -0.000049 -0.000467 -0.000006 0.000000 3 C 0.000118 0.000028 -0.000007 0.000250 0.000323 -0.000001 4 C 0.007759 0.000011 0.006811 -0.054998 -0.006444 -0.000189 5 C -0.000035 0.000030 0.000197 -0.003576 0.001686 -0.000006 6 C 0.000002 0.000000 0.000003 0.000148 -0.000099 -0.000000 7 C -0.000000 0.000000 -0.000000 0.000008 -0.000016 0.000000 8 C 0.000004 0.000000 0.000003 -0.000074 -0.000015 -0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 0.000000 12 O -0.000058 0.000023 -0.000191 0.003145 0.000517 -0.000001 13 C -0.000000 -0.000001 0.000004 -0.000051 -0.000018 0.000000 14 H 0.000000 -0.000000 0.000001 0.000021 -0.000003 0.000000 15 H -0.000000 0.000000 0.000000 -0.000010 0.000003 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000005 0.000002 0.000000 17 C -0.025020 -0.035964 -0.019011 0.518368 -0.040559 0.003740 18 C 0.492490 -0.025170 -0.044514 -0.024948 0.005765 0.000914 19 C 4.998276 0.515710 -0.025592 -0.054789 0.000471 0.004338 20 C 0.515710 4.872792 0.539459 -0.027002 0.004702 -0.042693 21 C -0.025592 0.539459 4.887238 0.514192 -0.044643 0.356501 22 C -0.054789 -0.027002 0.514192 4.937318 0.356086 -0.037743 23 H 0.000471 0.004702 -0.044643 0.356086 0.591329 -0.005450 24 H 0.004338 -0.042693 0.356501 -0.037743 -0.005450 0.595352 25 H -0.040303 0.358089 -0.040986 0.004311 -0.000191 -0.005147 26 H 0.357130 -0.041636 0.004401 0.000520 0.000017 -0.000175 27 Br -0.070637 0.005793 0.000016 0.006594 -0.000127 0.000009 28 H 0.000001 -0.000000 0.000000 0.000002 -0.000000 0.000000 29 H 0.000001 0.000000 -0.000000 -0.000002 -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 0.000000 0.000000 0.000468 0.386946 0.362879 0.362263 2 O 0.000000 -0.000002 0.000949 -0.033649 -0.035016 -0.035202 3 C 0.000000 -0.000003 -0.001515 0.003137 -0.004653 -0.005696 4 C 0.000007 -0.000136 -0.010736 0.000085 -0.000186 -0.000413 5 C 0.000000 -0.000001 0.000136 0.000006 -0.000029 -0.000011 6 C 0.000000 -0.000000 0.000124 -0.000000 -0.000002 -0.000004 7 C -0.000000 0.000000 -0.000050 0.000000 -0.000147 -0.000094 8 C 0.000000 -0.000000 -0.000431 0.000138 0.006029 0.005009 9 H -0.000000 0.000000 0.000007 -0.000070 0.001613 0.001595 10 H -0.000000 -0.000000 -0.000001 -0.000000 0.000002 0.000004 11 H -0.000000 0.000000 0.000003 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000000 0.000017 -0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000002 -0.000000 -0.000000 0.000000 17 C 0.000792 0.004488 -0.061332 -0.000062 0.000026 0.000036 18 C 0.004020 -0.039251 0.266611 0.000031 0.000003 -0.000004 19 C -0.040303 0.357130 -0.070637 0.000001 0.000001 -0.000000 20 C 0.358089 -0.041636 0.005793 -0.000000 0.000000 0.000000 21 C -0.040986 0.004401 0.000016 0.000000 -0.000000 0.000000 22 C 0.004311 0.000520 0.006594 0.000002 -0.000002 0.000000 23 H -0.000191 0.000017 -0.000127 -0.000000 -0.000000 0.000000 24 H -0.005147 -0.000175 0.000009 0.000000 0.000000 -0.000000 25 H 0.591726 -0.005547 -0.000161 -0.000000 0.000000 0.000000 26 H -0.005547 0.573545 -0.002245 0.000000 -0.000000 -0.000000 27 Br -0.000161 -0.002245 35.008655 -0.000028 0.000347 0.000034 28 H -0.000000 0.000000 -0.000028 0.535531 -0.030415 -0.033150 29 H 0.000000 -0.000000 0.000347 -0.030415 0.593503 -0.049282 30 H 0.000000 -0.000000 0.000034 -0.033150 -0.049282 0.606101 Mulliken charges: 1 1 C -0.213779 2 O -0.507140 3 C 0.370005 4 C -0.107370 5 C 0.357301 6 C -0.203530 7 C -0.139145 8 C -0.202455 9 H 0.128891 10 H 0.129775 11 H 0.128474 12 O -0.506919 13 C -0.214637 14 H 0.170923 15 H 0.149809 16 H 0.154281 17 C 0.107714 18 C 0.070069 19 C -0.159581 20 C -0.124191 21 C -0.133833 22 C -0.137311 23 H 0.136668 24 H 0.130551 25 H 0.133391 26 H 0.148894 27 Br -0.142494 28 H 0.171496 29 H 0.155329 30 H 0.148814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261861 2 O -0.507140 3 C 0.370005 4 C -0.107370 5 C 0.357301 6 C -0.075056 7 C -0.009371 8 C -0.073564 12 O -0.506919 13 C 0.260376 17 C 0.107714 18 C 0.070069 19 C -0.010687 20 C 0.009200 21 C -0.003282 22 C -0.000643 27 Br -0.142494 Electronic spatial extent (au): = 4571.1917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7013 Y= 0.3915 Z= 0.9281 Tot= 1.9771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5712 YY= -95.2914 ZZ= -109.4387 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5292 YY= 5.8090 ZZ= -8.3382 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4493 YYY= -42.2079 ZZZ= -46.6420 XYY= 13.4526 XXY= 6.8612 XXZ= -20.4778 XZZ= -12.4505 YZZ= -5.9840 YYZ= -5.8821 XYZ= -16.8004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2608.2186 YYYY= -1812.2437 ZZZZ= -957.1595 XXXY= 31.7484 XXXZ= 18.2417 YYYX= 96.1920 YYYZ= -37.7857 ZZZX= 59.4963 ZZZY= 49.7026 XXYY= -740.7907 XXZZ= -644.2234 YYZZ= -438.5568 XXYZ= 4.1525 YYXZ= -4.9512 ZZXY= 13.9972 N-N= 1.580356116591D+03 E-N=-1.090303207388D+04 KE= 3.241183069554D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C14H13Br1O2\HILL\20-May-2021\0 \\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\2'-Bromo-2-,6-dimethoxybenz ene\\0,1\C\O,1,1.4178464\C,2,1.363056291,1,118.5915015\C,3,1.407489333 ,2,115.2197675,1,174.6098889,0\C,4,1.40690732,3,118.5568163,2,179.2283 837,0\C,5,1.401840399,4,120.9177514,3,0.17674685,0\C,6,1.392614314,5,1 19.0438318,4,0.08694406,0\C,3,1.400916417,4,120.9696544,5,-0.29815085, 0\H,8,1.083061298,3,121.0175461,4,-179.9389656,0\H,7,1.086819157,6,119 .2423229,5,179.9012006,0\H,6,1.083006892,7,119.9134801,8,-179.8278926, 0\O,5,1.365349367,6,123.6576458,7,-179.6168092,0\C,12,1.41781562,5,118 .5377594,6,1.60348547,0\H,13,1.091597024,12,105.7583987,5,179.0192622, 0\H,13,1.098193682,12,111.6944346,5,-62.22977926,0\H,13,1.097828155,12 ,111.5996523,5,60.28477143,0\C,4,1.491009675,5,120.7307361,6,179.55108 19,0\C,17,1.401671502,4,122.9661914,5,107.7822869,0\C,18,1.393843163,1 7,122.1154713,4,179.5886687,0\C,19,1.394020288,18,119.4780059,17,0.350 01085,0\C,20,1.395234292,19,119.8235632,18,0.06339853,0\C,21,1.3930573 64,20,119.8233745,19,-0.21382906,0\H,22,1.086018959,21,120.0213823,20, -179.9038714,0\H,21,1.086471823,20,120.3003775,19,179.9023283,0\H,20,1 .086613028,19,119.6047179,18,179.9660181,0\H,19,1.084573706,18,119.661 9873,17,-179.9084338,0\Br,18,1.915217332,17,120.1556426,4,-0.90347385, 0\H,1,1.091452738,2,105.7588873,3,-177.0592028,0\H,1,1.097518246,2,111 .4737897,3,-58.31252835,0\H,1,1.098160599,2,111.6718207,3,64.25275462, 0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3263.4487885\RMSD=9.088e-09\ Dipole=0.5164263,-0.5783058,-0.0626178\Quadrupole=2.8853822,-7.4386687 ,4.5532864,-0.4902096,0.809715,-0.5324579\PG=C01 [X(C14H13Br1O2)]\\@ The archive entry for this job was punched. PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 14 minutes 47.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.5 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu May 20 09:03:33 2021.