Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385225/Gau-299816.inp" -scrdir="/scratch/webmo-1704971/385225/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 299817. 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). 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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 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------- C9H10ONBr 5-bromo-2-methylacetanilide ------------------------------------- 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 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 Br 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 C 12 B12 3 A11 4 D10 0 C 13 B13 12 A12 3 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50803 B2 1.41035 B3 1.39833 B4 1.38564 B5 1.38399 B6 1.39047 B7 1.08416 B8 1.08098 B9 1.91915 B10 1.07721 B11 1.40972 B12 1.3788 B13 1.51829 B14 1.09091 B15 1.09091 B16 1.09118 B17 1.21569 B18 1.00616 B19 1.08958 B20 1.09576 B21 1.09576 A1 121.57334 A2 120.45049 A3 119.00487 A4 122.037 A5 118.13295 A6 118.92705 A7 121.04372 A8 119.24377 A9 121.40114 A10 121.98427 A11 129.58631 A12 114.52704 A13 108.45655 A14 108.45655 A15 114.20917 A16 121.35384 A17 115.13237 A18 110.52148 A19 112.13903 A20 112.13903 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 121.77954 D13 -121.77954 D14 0. D15 -58.22046 D16 180. D17 180. D18 -60.62871 D19 60.62871 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 1.508029 3 6 0 1.201573 0.000000 2.246471 4 6 0 1.174171 0.000000 3.644535 5 6 0 -0.050617 0.000000 4.292535 6 6 0 -1.248206 0.000000 3.598848 7 6 0 -1.200940 0.000000 2.209182 8 1 0 -2.131465 0.000000 1.652824 9 1 0 -2.194792 0.000000 4.120859 10 35 0 -0.078659 0.000000 6.211479 11 1 0 2.100254 0.000000 4.194771 12 7 0 2.411688 0.000000 1.523339 13 6 0 3.710984 0.000000 1.984778 14 6 0 4.767188 0.000000 0.894073 15 1 0 5.398941 0.879658 1.025085 16 1 0 5.398941 -0.879658 1.025085 17 1 0 4.363523 0.000000 -0.119701 18 8 0 4.016742 -0.000000 3.161390 19 1 0 2.311249 0.000000 0.522202 20 1 0 -1.020435 0.000000 -0.381961 21 1 0 0.497813 0.884511 -0.412945 22 1 0 0.497813 -0.884511 -0.412945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508029 0.000000 3 C 2.547628 1.410346 0.000000 4 C 3.829009 2.437896 1.398332 0.000000 5 C 4.292833 2.784966 2.398825 1.385645 0.000000 6 C 3.809163 2.435066 2.798275 2.422809 1.383988 7 C 2.514506 1.390638 2.402803 2.775139 2.379833 8 H 2.697215 2.136377 3.385493 3.859293 3.361250 9 H 4.668896 3.412329 3.879256 3.402469 2.151036 10 Br 6.211977 4.704108 4.166567 2.856359 1.919149 11 H 4.691180 3.410228 2.145577 1.077214 2.153092 12 N 2.852508 2.411737 1.409716 2.455794 3.705590 13 C 4.208414 3.741483 2.523019 3.031537 4.413093 14 C 4.850304 4.806561 3.813475 4.524910 5.895829 15 H 5.565354 5.491411 4.459089 5.048167 6.414648 16 H 5.565354 5.491411 4.459089 5.048167 6.414648 17 H 4.365164 4.657234 3.949265 4.933704 6.241190 18 O 5.111615 4.343711 2.960110 2.883338 4.221718 19 H 2.369508 2.512713 2.050483 3.322936 4.449025 20 H 1.089579 2.147871 3.441798 4.585735 4.774040 21 H 1.095765 2.172629 2.889659 4.207489 4.819199 22 H 1.095765 2.172629 2.889659 4.207489 4.819199 6 7 8 9 10 6 C 0.000000 7 C 1.390470 0.000000 8 H 2.137090 1.084163 0.000000 9 H 1.080981 2.154588 2.468847 0.000000 10 Br 2.862461 4.156669 4.999534 2.974678 0.000000 11 H 3.401075 3.852331 4.936491 4.295682 2.968968 12 N 4.207442 3.677155 4.544998 5.288362 5.308530 13 C 5.215247 4.917048 5.851872 6.280210 5.676830 14 C 6.595512 6.111307 6.940253 7.673416 7.194237 15 H 7.182104 6.762715 7.607553 8.247569 7.594510 16 H 7.182104 6.762715 7.607553 8.247569 7.594510 17 H 6.731947 6.032159 6.732511 7.809855 7.734133 18 O 5.283091 5.303858 6.330578 6.285200 5.106403 19 H 4.704835 3.896328 4.584322 5.766691 6.170861 20 H 3.987320 2.597422 2.318348 4.653439 6.660360 21 H 4.463790 3.247102 3.458737 5.346761 6.708030 22 H 4.463790 3.247102 3.458737 5.346761 6.708030 11 12 13 14 15 11 H 0.000000 12 N 2.689525 0.000000 13 C 2.734689 1.378803 0.000000 14 C 4.243483 2.438105 1.518290 0.000000 15 H 4.658545 3.153686 2.131667 1.090905 0.000000 16 H 4.658545 3.153686 2.131667 1.090905 1.759316 17 H 4.872068 2.551320 2.203324 1.091184 1.776633 18 O 2.177338 2.293341 1.215691 2.388284 2.692224 19 H 3.678625 1.006162 2.024447 2.483933 3.249697 20 H 5.539420 3.925511 5.290348 5.926622 6.630382 21 H 4.957945 2.862599 4.105595 4.551727 5.107740 22 H 4.957945 2.862599 4.105595 4.551727 5.403821 16 17 18 19 20 16 H 0.000000 17 H 1.776633 0.000000 18 O 2.692224 3.299366 0.000000 19 H 3.249697 2.150318 3.142296 0.000000 20 H 6.630382 5.390341 6.158612 3.452192 0.000000 21 H 5.403821 3.976439 5.093240 2.223828 1.757383 22 H 5.107740 3.976439 5.093240 2.223828 1.757383 21 22 21 H 0.000000 22 H 1.769022 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308582 -3.280372 -0.000000 2 6 0 -0.383440 -2.089463 -0.000000 3 6 0 -0.879320 -0.769168 -0.000000 4 6 0 0.000000 0.318090 0.000000 5 6 0 1.364764 0.078444 -0.000000 6 6 0 1.884954 -1.204063 -0.000000 7 6 0 0.995099 -2.272503 -0.000000 8 1 0 1.388632 -3.282721 -0.000000 9 1 0 2.952726 -1.372533 -0.000000 10 35 0 2.564137 1.576655 0.000000 11 1 0 -0.393782 1.320749 0.000000 12 7 0 -2.278588 -0.597857 -0.000000 13 6 0 -3.021576 0.563637 0.000000 14 6 0 -4.524796 0.350250 0.000000 15 1 0 -4.943326 0.841278 0.879658 16 1 0 -4.943326 0.841278 -0.879658 17 1 0 -4.827943 -0.697979 0.000000 18 8 0 -2.541212 1.680397 0.000000 19 1 0 -2.813444 -1.450083 -0.000000 20 1 0 -0.737056 -4.208025 -0.000000 21 1 0 -1.955043 -3.301083 0.884511 22 1 0 -1.955043 -3.301083 -0.884511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0150736 0.3785247 0.2766579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 314 symmetry adapted cartesian basis functions of A' symmetry. There are 122 symmetry adapted cartesian basis functions of A" symmetry. There are 288 symmetry adapted basis functions of A' symmetry. There are 122 symmetry adapted basis functions of A" symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 922.0492583319 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 410 RedAO= T EigKep= 2.23D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.47D-07 NBFU= 286 122 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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') (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') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (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. SCF Done: E(RB3LYP) = -3053.26787109 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 408 NBasis= 410 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 408 NOA= 57 NOB= 57 NVA= 351 NVB= 351 **** Warning!!: The largest alpha MO coefficient is 0.12907846D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 22 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= 6.67D-13 3.33D-08 XBig12= 1.03D+02 1.78D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-13 3.33D-08 XBig12= 3.75D-01 1.96D-01. 3 vectors produced by pass 2 Test12= 6.67D-13 3.33D-08 XBig12= 1.45D-03 1.47D-02. 3 vectors produced by pass 3 Test12= 6.67D-13 3.33D-08 XBig12= 5.99D-06 5.27D-04. 3 vectors produced by pass 4 Test12= 6.67D-13 3.33D-08 XBig12= 1.52D-08 3.02D-05. 3 vectors produced by pass 5 Test12= 6.67D-13 3.33D-08 XBig12= 3.78D-11 1.76D-06. 3 vectors produced by pass 6 Test12= 6.67D-13 3.33D-08 XBig12= 8.50D-14 7.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.70D-17 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.9690 Anisotropy = 30.3916 XX= 165.5274 YX= 11.8882 ZX= -0.0000 XY= 13.8472 YY= 176.8263 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 152.5534 Eigenvalues: 152.5534 157.1236 185.2301 2 C Isotropic = 57.6164 Anisotropy = 164.3873 XX= 14.2267 YX= -30.4870 ZX= -0.0000 XY= -21.2396 YY= -8.5854 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 167.2080 Eigenvalues: -25.4461 31.0874 167.2080 3 C Isotropic = 38.3482 Anisotropy = 145.3116 XX= -53.1831 YX= 17.0251 ZX= 0.0000 XY= 12.2408 YY= 33.0050 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 135.2226 Eigenvalues: -55.5997 35.4216 135.2226 4 C Isotropic = 57.4466 Anisotropy = 147.8530 XX= 33.2419 YX= 20.8144 ZX= 0.0000 XY= 21.1588 YY= -16.9174 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 156.0152 Eigenvalues: -24.5398 40.8643 156.0152 5 C Isotropic = 35.6228 Anisotropy = 117.5923 XX= 6.9384 YX= -52.8360 ZX= 0.0000 XY= -49.4379 YY= -14.0877 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 114.0177 Eigenvalues: -55.7811 48.6317 114.0177 6 C Isotropic = 52.5673 Anisotropy = 144.5718 XX= -43.7419 YX= 14.2686 ZX= -0.0000 XY= 13.7131 YY= 52.4953 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 148.9485 Eigenvalues: -45.7346 54.4880 148.9485 7 C Isotropic = 48.7254 Anisotropy = 151.5042 XX= 37.2522 YX= 35.4396 ZX= -0.0000 XY= 33.4826 YY= -40.8042 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 149.7282 Eigenvalues: -53.8410 50.2891 149.7282 8 H Isotropic = 24.7627 Anisotropy = 6.8718 XX= 28.5271 YX= 1.4607 ZX= -0.0000 XY= 2.3820 YY= 24.8241 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9368 Eigenvalues: 20.9368 24.0073 29.3439 9 H Isotropic = 24.7184 Anisotropy = 8.9206 XX= 23.5317 YX= 1.0436 ZX= -0.0000 XY= -0.0288 YY= 30.6293 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.9941 Eigenvalues: 19.9941 23.4956 30.6654 10 Br Isotropic = 1953.7353 Anisotropy = 1491.0074 XX= 2079.9166 YX= 703.2448 ZX= -0.0000 XY= 692.1514 YY= 2386.8169 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 1394.4726 Eigenvalues: 1394.4726 1518.9931 2947.7403 11 H Isotropic = 22.4833 Anisotropy = 14.7105 XX= 32.1420 YX= 1.3386 ZX= 0.0000 XY= 1.2645 YY= 20.8723 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 14.4357 Eigenvalues: 14.4357 20.7239 32.2903 12 N Isotropic = 103.1490 Anisotropy = 111.8613 XX= 101.9007 YX= -61.4644 ZX= 0.0000 XY= -129.1242 YY= 57.9563 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 149.5898 Eigenvalues: -17.8661 149.5898 177.7231 13 C Isotropic = 12.2359 Anisotropy = 103.6751 XX= -57.4536 YX= 38.6106 ZX= 0.0000 XY= 57.5886 YY= 12.8086 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 81.3526 Eigenvalues: -81.8856 37.2406 81.3526 14 C Isotropic = 158.0216 Anisotropy = 47.6226 XX= 188.5274 YX= 8.9436 ZX= 0.0000 XY= 4.8046 YY= 151.7419 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 133.7955 Eigenvalues: 133.7955 150.4993 189.7700 15 H Isotropic = 29.6744 Anisotropy = 6.5339 XX= 30.7946 YX= -2.0595 ZX= -3.2379 XY= -0.2449 YY= 28.5448 ZY= 1.6233 XZ= -2.7013 YZ= 1.9985 ZZ= 29.6837 Eigenvalues: 26.8177 28.1751 34.0303 16 H Isotropic = 29.6744 Anisotropy = 6.5339 XX= 30.7946 YX= -2.0595 ZX= 3.2379 XY= -0.2449 YY= 28.5448 ZY= -1.6233 XZ= 2.7013 YZ= -1.9985 ZZ= 29.6837 Eigenvalues: 26.8177 28.1751 34.0303 17 H Isotropic = 30.3931 Anisotropy = 5.7336 XX= 32.6227 YX= 3.0801 ZX= -0.0000 XY= -0.0976 YY= 32.8192 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 25.7374 Eigenvalues: 25.7374 31.2265 34.2155 18 O Isotropic = -108.1679 Anisotropy = 669.6568 XX= -215.2605 YX= -8.9866 ZX= 0.0000 XY= -36.0057 YY= -447.5132 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 338.2699 Eigenvalues: -449.6721 -213.1016 338.2699 19 H Isotropic = 25.1923 Anisotropy = 10.6357 XX= 29.4569 YX= -2.5209 ZX= 0.0000 XY= -4.0999 YY= 28.4046 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 17.7153 Eigenvalues: 17.7153 25.5788 32.2827 20 H Isotropic = 29.7483 Anisotropy = 7.8029 XX= 30.1472 YX= -0.5916 ZX= -0.0000 XY= -2.4788 YY= 34.4595 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 24.6382 Eigenvalues: 24.6382 29.6565 34.9502 21 H Isotropic = 29.7914 Anisotropy = 8.0520 XX= 30.3959 YX= 0.5404 ZX= -3.5085 XY= 2.0852 YY= 29.6584 ZY= -1.8971 XZ= -4.7363 YZ= -2.6648 ZZ= 29.3197 Eigenvalues: 25.4914 28.7233 35.1594 22 H Isotropic = 29.7914 Anisotropy = 8.0520 XX= 30.3959 YX= 0.5404 ZX= 3.5085 XY= 2.0852 YY= 29.6584 ZY= 1.8971 XZ= 4.7363 YZ= 2.6648 ZZ= 29.3197 Eigenvalues: 25.4914 28.7233 35.1594 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") 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') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (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 -- -482.81320 -62.46742 -56.28727 -56.28337 -56.28326 Alpha occ. eigenvalues -- -19.10476 -14.37037 -10.29316 -10.23711 -10.23229 Alpha occ. eigenvalues -- -10.19995 -10.19306 -10.18981 -10.18880 -10.18484 Alpha occ. eigenvalues -- -10.18237 -8.68585 -6.51692 -6.50444 -6.50411 Alpha occ. eigenvalues -- -2.62730 -2.62364 -2.62347 -2.61349 -2.61346 Alpha occ. eigenvalues -- -1.05961 -0.96299 -0.87989 -0.81980 -0.77972 Alpha occ. eigenvalues -- -0.76610 -0.74243 -0.69520 -0.65459 -0.61135 Alpha occ. eigenvalues -- -0.58969 -0.53844 -0.50264 -0.49855 -0.47803 Alpha occ. eigenvalues -- -0.47270 -0.44943 -0.44570 -0.42805 -0.42090 Alpha occ. eigenvalues -- -0.41864 -0.41623 -0.40705 -0.38004 -0.37703 Alpha occ. eigenvalues -- -0.36099 -0.33506 -0.30381 -0.28846 -0.27266 Alpha occ. eigenvalues -- -0.25389 -0.23623 Alpha virt. eigenvalues -- -0.03764 -0.02667 -0.01955 -0.01247 0.00600 Alpha virt. eigenvalues -- 0.01327 0.01876 0.02698 0.03232 0.03356 Alpha virt. eigenvalues -- 0.03922 0.05006 0.05253 0.05492 0.05675 Alpha virt. eigenvalues -- 0.06652 0.07439 0.07961 0.08570 0.08997 Alpha virt. eigenvalues -- 0.09393 0.09756 0.10795 0.10973 0.11468 Alpha virt. eigenvalues -- 0.13107 0.13291 0.13580 0.14056 0.14432 Alpha virt. eigenvalues -- 0.14858 0.15308 0.15807 0.16455 0.16823 Alpha virt. eigenvalues -- 0.17634 0.17779 0.18216 0.18832 0.19847 Alpha virt. eigenvalues -- 0.19897 0.20340 0.20497 0.21025 0.21534 Alpha virt. eigenvalues -- 0.22137 0.23198 0.23600 0.23869 0.24707 Alpha virt. eigenvalues -- 0.25021 0.25520 0.25889 0.26310 0.26699 Alpha virt. eigenvalues -- 0.27296 0.28514 0.29442 0.29465 0.30150 Alpha virt. eigenvalues -- 0.30829 0.32566 0.32850 0.33938 0.34128 Alpha virt. eigenvalues -- 0.35200 0.35448 0.36631 0.36928 0.37493 Alpha virt. eigenvalues -- 0.39823 0.41112 0.42221 0.43309 0.44205 Alpha virt. eigenvalues -- 0.44550 0.44811 0.46159 0.47299 0.47846 Alpha virt. eigenvalues -- 0.48352 0.50051 0.50713 0.52255 0.52864 Alpha virt. eigenvalues -- 0.53072 0.53776 0.53929 0.54489 0.56086 Alpha virt. eigenvalues -- 0.57378 0.57668 0.57996 0.59566 0.60510 Alpha virt. eigenvalues -- 0.60639 0.60913 0.61866 0.62117 0.62150 Alpha virt. eigenvalues -- 0.62861 0.64662 0.66407 0.66453 0.67347 Alpha virt. eigenvalues -- 0.68359 0.68770 0.69462 0.70392 0.70811 Alpha virt. eigenvalues -- 0.71195 0.73332 0.74063 0.75440 0.75816 Alpha virt. eigenvalues -- 0.76616 0.78233 0.78937 0.78949 0.79197 Alpha virt. eigenvalues -- 0.81547 0.82286 0.83220 0.85108 0.85446 Alpha virt. eigenvalues -- 0.85960 0.87187 0.88296 0.88428 0.92851 Alpha virt. eigenvalues -- 0.93349 0.94656 0.95215 0.96808 0.98559 Alpha virt. eigenvalues -- 1.00312 1.00380 1.03204 1.04686 1.06550 Alpha virt. eigenvalues -- 1.08097 1.10549 1.11103 1.11915 1.14632 Alpha virt. eigenvalues -- 1.14738 1.16107 1.16134 1.16965 1.18496 Alpha virt. eigenvalues -- 1.20593 1.21692 1.22318 1.24614 1.25891 Alpha virt. eigenvalues -- 1.26709 1.28629 1.29467 1.30643 1.31107 Alpha virt. eigenvalues -- 1.31647 1.33029 1.34656 1.36070 1.37252 Alpha virt. eigenvalues -- 1.38904 1.42150 1.43499 1.44940 1.46003 Alpha virt. eigenvalues -- 1.46644 1.49663 1.53306 1.54458 1.55536 Alpha virt. eigenvalues -- 1.59992 1.62141 1.62730 1.64499 1.67403 Alpha virt. eigenvalues -- 1.69597 1.71946 1.72310 1.75428 1.76109 Alpha virt. eigenvalues -- 1.78204 1.78964 1.80370 1.83312 1.83572 Alpha virt. eigenvalues -- 1.85652 1.87378 1.90866 1.92132 1.92168 Alpha virt. eigenvalues -- 1.95421 1.95705 1.98040 1.99960 2.00326 Alpha virt. eigenvalues -- 2.04093 2.06282 2.08104 2.13604 2.15217 Alpha virt. eigenvalues -- 2.17118 2.20084 2.21852 2.25500 2.25527 Alpha virt. eigenvalues -- 2.27688 2.27990 2.30053 2.32144 2.33506 Alpha virt. eigenvalues -- 2.34240 2.34450 2.36133 2.40482 2.43622 Alpha virt. eigenvalues -- 2.49746 2.52505 2.54946 2.59694 2.61670 Alpha virt. eigenvalues -- 2.64148 2.64820 2.64887 2.67835 2.69765 Alpha virt. eigenvalues -- 2.72491 2.76053 2.76860 2.80672 2.80768 Alpha virt. eigenvalues -- 2.81239 2.84558 2.84564 2.87580 2.89700 Alpha virt. eigenvalues -- 2.89778 2.91196 2.97393 2.99932 3.05909 Alpha virt. eigenvalues -- 3.10052 3.10884 3.13069 3.13659 3.15555 Alpha virt. eigenvalues -- 3.17234 3.19945 3.20994 3.22288 3.24201 Alpha virt. eigenvalues -- 3.27075 3.27526 3.28150 3.29202 3.32747 Alpha virt. eigenvalues -- 3.35516 3.36338 3.36958 3.39564 3.43258 Alpha virt. eigenvalues -- 3.44503 3.45297 3.45611 3.48648 3.49052 Alpha virt. eigenvalues -- 3.49450 3.50432 3.51910 3.52416 3.57434 Alpha virt. eigenvalues -- 3.58158 3.59431 3.61058 3.61951 3.62992 Alpha virt. eigenvalues -- 3.63381 3.65062 3.68174 3.72087 3.72604 Alpha virt. eigenvalues -- 3.76539 3.78712 3.79368 3.82707 3.86935 Alpha virt. eigenvalues -- 3.90399 3.90991 3.92886 3.94505 3.97009 Alpha virt. eigenvalues -- 3.98231 4.05970 4.09585 4.18691 4.18957 Alpha virt. eigenvalues -- 4.19503 4.20494 4.27557 4.35203 4.35383 Alpha virt. eigenvalues -- 4.40060 4.50299 4.62799 4.78581 4.81882 Alpha virt. eigenvalues -- 4.97156 5.05027 5.07284 5.08349 5.12776 Alpha virt. eigenvalues -- 5.28230 5.33593 5.42364 5.57004 5.74027 Alpha virt. eigenvalues -- 6.12760 6.20276 6.25285 6.26148 6.42260 Alpha virt. eigenvalues -- 6.43605 6.82702 6.92027 7.00191 7.06236 Alpha virt. eigenvalues -- 7.24547 7.30524 7.57149 7.70028 7.88342 Alpha virt. eigenvalues -- 23.64463 23.92370 23.96363 24.01990 24.07645 Alpha virt. eigenvalues -- 24.09123 24.12460 24.17481 24.23579 35.70484 Alpha virt. eigenvalues -- 48.12941 50.05150 289.77943 289.90984 290.10983 Alpha virt. eigenvalues -- 1020.97050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238898 -0.271031 -0.565276 -0.017929 0.156449 -0.038126 2 C -0.271031 7.111792 0.318508 -0.615174 0.585703 -0.193152 3 C -0.565276 0.318508 8.116295 0.168512 -1.867581 0.087204 4 C -0.017929 -0.615174 0.168512 6.282006 -0.116340 -0.534685 5 C 0.156449 0.585703 -1.867581 -0.116340 7.637889 0.105880 6 C -0.038126 -0.193152 0.087204 -0.534685 0.105880 6.295797 7 C -0.073321 -0.976522 -0.099983 0.509994 -0.481394 0.337037 8 H -0.003041 -0.097732 0.011202 0.006777 0.022204 -0.005643 9 H -0.001835 0.011399 0.003430 -0.011538 -0.073377 0.450020 10 Br -0.000100 0.024607 -0.039874 0.039508 0.021209 0.047894 11 H -0.007317 -0.006395 -0.021320 0.433744 -0.057831 -0.003264 12 N 0.031559 -0.150081 -0.019163 -0.009907 0.025622 -0.021032 13 C -0.005094 -0.149269 0.086458 -0.027120 -0.155774 0.021334 14 C -0.075961 -0.004049 -0.137842 -0.037522 -0.012000 0.005528 15 H -0.001053 0.001390 -0.008725 -0.000141 -0.000455 0.000118 16 H -0.001053 0.001390 -0.008725 -0.000141 -0.000455 0.000118 17 H 0.005240 -0.006625 0.035861 -0.003272 0.000165 -0.000387 18 O -0.003421 0.009825 -0.296730 0.095386 0.048421 0.001725 19 H -0.017400 0.012260 -0.081706 0.018949 -0.002556 0.004468 20 H 0.399397 -0.079987 0.006893 -0.002897 -0.004140 0.024754 21 H 0.409878 -0.041007 -0.004624 0.003179 0.004192 -0.004722 22 H 0.409878 -0.041007 -0.004624 0.003179 0.004192 -0.004722 7 8 9 10 11 12 1 C -0.073321 -0.003041 -0.001835 -0.000100 -0.007317 0.031559 2 C -0.976522 -0.097732 0.011399 0.024607 -0.006395 -0.150081 3 C -0.099983 0.011202 0.003430 -0.039874 -0.021320 -0.019163 4 C 0.509994 0.006777 -0.011538 0.039508 0.433744 -0.009907 5 C -0.481394 0.022204 -0.073377 0.021209 -0.057831 0.025622 6 C 0.337037 -0.005643 0.450020 0.047894 -0.003264 -0.021032 7 C 6.535994 0.394970 -0.040304 0.035275 0.002776 0.058690 8 H 0.394970 0.589516 -0.005767 -0.000569 0.000060 -0.000539 9 H -0.040304 -0.005767 0.559080 -0.004288 0.000105 0.000324 10 Br 0.035275 -0.000569 -0.004288 34.941280 -0.009152 -0.000419 11 H 0.002776 0.000060 0.000105 -0.009152 0.479536 -0.009009 12 N 0.058690 -0.000539 0.000324 -0.000419 -0.009009 6.720749 13 C 0.057424 0.000142 0.000544 -0.005556 0.002309 0.389010 14 C 0.032237 0.000015 0.000079 0.000570 0.006964 -0.064209 15 H 0.000098 0.000000 -0.000000 0.000004 0.000001 0.001745 16 H 0.000098 0.000000 -0.000000 0.000004 0.000001 0.001745 17 H -0.001295 0.000000 0.000000 -0.000023 0.000011 -0.005747 18 O 0.015950 -0.000009 -0.000002 0.002161 -0.001053 0.016473 19 H 0.012276 -0.000088 -0.000002 0.000082 -0.000182 0.363616 20 H 0.024434 0.005791 -0.000080 -0.000023 0.000021 0.000277 21 H -0.013070 0.000192 0.000018 -0.000003 -0.000001 0.000283 22 H -0.013070 0.000192 0.000018 -0.000003 -0.000001 0.000283 13 14 15 16 17 18 1 C -0.005094 -0.075961 -0.001053 -0.001053 0.005240 -0.003421 2 C -0.149269 -0.004049 0.001390 0.001390 -0.006625 0.009825 3 C 0.086458 -0.137842 -0.008725 -0.008725 0.035861 -0.296730 4 C -0.027120 -0.037522 -0.000141 -0.000141 -0.003272 0.095386 5 C -0.155774 -0.012000 -0.000455 -0.000455 0.000165 0.048421 6 C 0.021334 0.005528 0.000118 0.000118 -0.000387 0.001725 7 C 0.057424 0.032237 0.000098 0.000098 -0.001295 0.015950 8 H 0.000142 0.000015 0.000000 0.000000 0.000000 -0.000009 9 H 0.000544 0.000079 -0.000000 -0.000000 0.000000 -0.000002 10 Br -0.005556 0.000570 0.000004 0.000004 -0.000023 0.002161 11 H 0.002309 0.006964 0.000001 0.000001 0.000011 -0.001053 12 N 0.389010 -0.064209 0.001745 0.001745 -0.005747 0.016473 13 C 5.282059 -0.455157 -0.035902 -0.035902 -0.046673 0.427825 14 C -0.455157 6.103259 0.418699 0.418699 0.372861 0.012619 15 H -0.035902 0.418699 0.524425 -0.024119 -0.027601 -0.000286 16 H -0.035902 0.418699 -0.024119 0.524425 -0.027601 -0.000286 17 H -0.046673 0.372861 -0.027601 -0.027601 0.582304 0.006254 18 O 0.427825 0.012619 -0.000286 -0.000286 0.006254 8.132361 19 H -0.035449 0.040124 -0.000802 -0.000802 0.007405 0.004794 20 H 0.000069 0.000876 0.000000 0.000000 -0.000013 0.000008 21 H 0.001962 -0.001222 -0.000034 0.000018 0.000028 -0.000062 22 H 0.001962 -0.001222 0.000018 -0.000034 0.000028 -0.000062 19 20 21 22 1 C -0.017400 0.399397 0.409878 0.409878 2 C 0.012260 -0.079987 -0.041007 -0.041007 3 C -0.081706 0.006893 -0.004624 -0.004624 4 C 0.018949 -0.002897 0.003179 0.003179 5 C -0.002556 -0.004140 0.004192 0.004192 6 C 0.004468 0.024754 -0.004722 -0.004722 7 C 0.012276 0.024434 -0.013070 -0.013070 8 H -0.000088 0.005791 0.000192 0.000192 9 H -0.000002 -0.000080 0.000018 0.000018 10 Br 0.000082 -0.000023 -0.000003 -0.000003 11 H -0.000182 0.000021 -0.000001 -0.000001 12 N 0.363616 0.000277 0.000283 0.000283 13 C -0.035449 0.000069 0.001962 0.001962 14 C 0.040124 0.000876 -0.001222 -0.001222 15 H -0.000802 0.000000 -0.000034 0.000018 16 H -0.000802 0.000000 0.000018 -0.000034 17 H 0.007405 -0.000013 0.000028 0.000028 18 O 0.004794 0.000008 -0.000062 -0.000062 19 H 0.464465 -0.000357 0.001532 0.001532 20 H -0.000357 0.537245 -0.021165 -0.021165 21 H 0.001532 -0.021165 0.577583 -0.048935 22 H 0.001532 -0.021165 -0.048935 0.577583 Mulliken charges: 1 1 C -0.569339 2 C 0.555157 3 C 0.321808 4 C -0.184567 5 C 0.159979 6 C -0.576142 7 C -0.318295 8 H 0.082328 9 H 0.112174 10 Br -0.052582 11 H 0.189997 12 N -0.330273 13 C 0.680797 14 C -0.623345 15 H 0.152622 16 H 0.152622 17 H 0.109081 18 O -0.471890 19 H 0.207841 20 H 0.130064 21 H 0.135981 22 H 0.135981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167312 2 C 0.555157 3 C 0.321808 4 C 0.005430 5 C 0.159979 6 C -0.463968 7 C -0.235967 10 Br -0.052582 12 N -0.122432 13 C 0.680797 14 C -0.209020 18 O -0.471890 Electronic spatial extent (au): = 3605.1940 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8818 Y= -4.9669 Z= -0.0000 Tot= 5.7424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3346 YY= -81.7851 ZZ= -86.4859 XY= 5.8784 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8673 YY= -1.5832 ZZ= -6.2840 XY= 5.8784 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1955 YYY= 21.3679 ZZZ= -0.0000 XYY= 32.6472 XXY= -5.6514 XXZ= -0.0000 XZZ= 15.7885 YZZ= 21.7230 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2562.8839 YYYY= -1375.2218 ZZZZ= -111.7123 XXXY= -140.7715 XXXZ= 0.0000 YYYX= -114.2442 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -703.2801 XXZZ= -488.5500 YYZZ= -268.1612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.0925 N-N= 9.220492583319D+02 E-N=-9.112562507978D+03 KE= 3.048454983028D+03 Symmetry A' KE= 2.654450615023D+03 Symmetry A" KE= 3.940043680054D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\21- May-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C9H10ONBr 5-bromo-2-methylacet anilide\\0,1\C\C,1,1.508028553\C,2,1.410346008,1,121.5733411\C,3,1.398 332443,2,120.4504857,1,180.,0\C,4,1.385644608,3,119.0048721,2,0.,0\C,5 ,1.383987659,4,122.0370035,3,0.,0\C,6,1.390469688,5,118.1329534,4,0.,0 \H,7,1.084163003,6,118.9270487,5,180.,0\H,6,1.080980659,5,121.0437245, 4,180.,0\Br,5,1.919148716,6,119.2437711,7,180.,0\H,4,1.07721369,5,121. 401139,6,180.,0\N,3,1.409715714,4,121.9842727,5,180.,0\C,12,1.37880279 9,3,129.58631,4,0.,0\C,13,1.518289953,12,114.5270359,3,180.,0\H,14,1.0 90905154,13,108.4565497,12,121.7795386,0\H,14,1.090905154,13,108.45654 97,12,-121.7795386,0\H,14,1.091183825,13,114.2091713,12,0.,0\O,13,1.21 569104,14,121.3538363,15,-58.22046144,0\H,12,1.006161916,3,115.1323712 ,4,180.,0\H,1,1.089578844,2,110.5214751,3,180.,0\H,1,1.095764792,2,112 .1390278,3,-60.62870783,0\H,1,1.095764792,2,112.1390278,3,60.62870783, 0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3053.2678711\RMSD=6.030e-09 \Dipole=-0.3034526,0.,-2.2387478\Quadrupole=-1.029914,-4.6720327,5.701 9467,0.,-4.4847663,0.\PG=CS [SG(C9H6Br1N1O1),X(H4)]\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 25 minutes 21.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 40.5 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 15:08:36 2026.