Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385223/Gau-55206.inp" -scrdir="/scratch/webmo-1704971/385223/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 55207. 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 3-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 Br 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 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 1.50713 B2 1.41627 B3 1.39588 B4 1.38728 B5 1.386 B6 1.38855 B7 1.93062 B8 1.08077 B9 1.08317 B10 1.07752 B11 1.41072 B12 1.37884 B13 1.51865 B14 1.09093 B15 1.09093 B16 1.09116 B17 1.21595 B18 1.00563 B19 1.08579 B20 1.0955 B21 1.0955 A1 119.95825 A2 121.08849 A3 119.55884 A4 120.93069 A5 118.73019 A6 116.15971 A7 121.00776 A8 119.60726 A9 121.17394 A10 121.91804 A11 129.58945 A12 114.40806 A13 108.44931 A14 108.44931 A15 114.23208 A16 121.2398 A17 115.35572 A18 111.35092 A19 111.4699 A20 111.4699 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 121.7871 D13 -121.7871 D14 0. D15 -58.2129 D16 180. D17 180. D18 -60.34049 D19 60.34049 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 1.507127 3 6 0 1.227042 0.000000 2.214368 4 6 0 1.254576 0.000000 3.609977 5 6 0 0.061588 0.000000 4.318013 6 6 0 -1.157829 0.000000 3.659221 7 6 0 -1.166310 0.000000 2.270697 8 35 0 -2.904343 0.000000 1.430134 9 1 0 -2.087974 0.000000 4.209571 10 1 0 0.084783 0.000000 5.400939 11 1 0 2.204761 0.000000 4.118116 12 7 0 2.409524 0.000000 1.445037 13 6 0 3.725536 0.000000 1.856498 14 6 0 4.737176 0.000000 0.723860 15 1 0 5.373727 0.879645 0.829506 16 1 0 5.373727 -0.879645 0.829506 17 1 0 4.293402 0.000000 -0.272986 18 8 0 4.080840 0.000000 3.019381 19 1 0 2.274913 0.000000 0.448461 20 1 0 -1.011273 0.000000 -0.395315 21 1 0 0.504485 0.885910 -0.400966 22 1 0 0.504485 -0.885910 -0.400966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507127 0.000000 3 C 2.531611 1.416270 0.000000 4 C 3.821765 2.448661 1.395881 0.000000 5 C 4.318453 2.811562 2.404913 1.387277 0.000000 6 C 3.838029 2.443784 2.788406 2.412907 1.385996 7 C 2.552713 1.394030 2.394015 2.766651 2.387308 8 Br 3.237359 2.905364 4.205159 4.695564 4.139637 9 H 4.698949 3.415090 3.869130 3.395903 2.152296 10 H 5.401605 3.894736 3.385113 2.139150 1.083174 11 H 4.671173 3.417344 2.140139 1.077524 2.152475 12 N 2.809615 2.410324 1.410721 2.453746 3.710364 13 C 4.162475 3.741881 2.523994 3.029906 4.414020 14 C 4.792161 4.801494 3.813483 4.523071 5.897378 15 H 5.508066 5.487247 4.459441 5.046999 6.415783 16 H 5.508066 5.487247 4.459441 5.046999 6.415783 17 H 4.302071 4.647806 3.948353 4.930706 6.243839 18 O 5.076408 4.352030 2.965166 2.887313 4.223841 19 H 2.318695 2.509184 2.053402 3.322088 4.457829 20 H 1.085793 2.154520 3.438094 4.601785 4.833890 21 H 1.095498 2.163367 2.854276 4.175540 4.821800 22 H 1.095498 2.163367 2.854276 4.175540 4.821800 6 7 8 9 10 6 C 0.000000 7 C 1.388550 0.000000 8 Br 2.831808 1.930623 0.000000 9 H 1.080766 2.146788 2.896847 0.000000 10 H 2.139548 3.371001 4.970127 2.477949 0.000000 11 H 3.393758 3.844097 5.773057 4.293709 2.477890 12 N 4.198645 3.669919 5.313888 5.279218 4.588418 13 C 5.205484 4.909350 6.643574 6.271671 5.081155 14 C 6.585395 6.102774 7.674089 7.663736 6.596956 15 H 7.172327 6.754472 8.346315 8.238664 7.045899 16 H 7.172327 6.754472 8.346315 8.238664 7.045899 17 H 6.721470 6.023186 7.396496 7.798415 7.064410 18 O 5.277599 5.300294 7.163692 6.282581 4.651913 19 H 4.700287 3.893913 5.271468 5.760272 5.415137 20 H 4.057183 2.670516 2.629825 4.729086 5.898974 21 H 4.475851 3.273251 3.969619 5.363090 5.884139 22 H 4.475851 3.273251 3.969619 5.363090 5.884139 11 12 13 14 15 11 H 0.000000 12 N 2.680911 0.000000 13 C 2.725376 1.378835 0.000000 14 C 4.234868 2.436813 1.518646 0.000000 15 H 4.650922 3.152642 2.131905 1.090932 0.000000 16 H 4.650922 3.152642 2.131905 1.090932 1.759290 17 H 4.862530 2.549627 2.203900 1.091163 1.776616 18 O 2.174142 2.296052 1.215951 2.387508 2.690888 19 H 3.670326 1.005626 2.021602 2.477616 3.243704 20 H 5.542015 3.884423 5.244809 5.856383 6.560654 21 H 4.908959 2.796737 4.031892 4.468304 5.022312 22 H 4.908959 2.796737 4.031892 4.468304 5.323604 16 17 18 19 20 16 H 0.000000 17 H 1.776616 0.000000 18 O 2.690888 3.299221 0.000000 19 H 3.243704 2.143544 3.141815 0.000000 20 H 6.560654 5.306085 6.131049 3.392783 0.000000 21 H 5.323604 3.893213 5.027318 2.154247 1.755674 22 H 5.022312 3.893213 5.027318 2.154247 1.755674 21 22 21 H 0.000000 22 H 1.771820 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 0.516926 1.862425 0.000000 2 6 0 -0.000000 0.446721 0.000000 3 6 0 0.910034 -0.638479 -0.000000 4 6 0 0.457221 -1.958874 -0.000000 5 6 0 -0.906248 -2.214781 -0.000000 6 6 0 -1.825737 -1.177706 -0.000000 7 6 0 -1.357457 0.129499 -0.000000 8 35 0 -2.701758 1.515198 0.000000 9 1 0 -2.888223 -1.375642 -0.000000 10 1 0 -1.255891 -3.239972 -0.000000 11 1 0 1.175481 -2.762092 -0.000000 12 7 0 2.284658 -0.321393 0.000000 13 6 0 3.379714 -1.159271 0.000000 14 6 0 4.718469 -0.442320 0.000000 15 1 0 5.280171 -0.759887 0.879645 16 1 0 5.280171 -0.759887 -0.879645 17 1 0 4.643520 0.646266 0.000000 18 8 0 3.314611 -2.373478 -0.000000 19 1 0 2.500026 0.660900 0.000000 20 1 0 -0.297415 2.580614 0.000000 21 1 0 1.128335 2.066036 0.885910 22 1 0 1.128335 2.066036 -0.885910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7196230 0.3122323 0.2651230 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 930.8842097047 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= 1.99D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 7.99D-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) = -3053.26564282 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 0.13808915D+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= 1.15D+02 2.56D+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= 3.50D-01 1.58D-01. 3 vectors produced by pass 2 Test12= 6.67D-13 3.33D-08 XBig12= 1.23D-03 1.39D-02. 3 vectors produced by pass 3 Test12= 6.67D-13 3.33D-08 XBig12= 5.29D-06 6.14D-04. 3 vectors produced by pass 4 Test12= 6.67D-13 3.33D-08 XBig12= 1.43D-08 3.47D-05. 3 vectors produced by pass 5 Test12= 6.67D-13 3.33D-08 XBig12= 3.63D-11 1.55D-06. 3 vectors produced by pass 6 Test12= 6.67D-13 3.33D-08 XBig12= 9.34D-14 6.85D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.3588 Anisotropy = 22.3736 XX= 162.1420 YX= 7.7174 ZX= 0.0000 XY= 6.5416 YY= 178.6178 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.3167 Eigenvalues: 158.3167 159.4853 181.2745 2 C Isotropic = 55.7550 Anisotropy = 148.9778 XX= 28.9240 YX= -15.0322 ZX= 0.0000 XY= -11.0716 YY= -16.7325 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 155.0736 Eigenvalues: -20.2003 32.3918 155.0736 3 C Isotropic = 36.8223 Anisotropy = 146.0749 XX= -56.3471 YX= -13.6949 ZX= -0.0000 XY= -15.4446 YY= 32.6085 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 134.2056 Eigenvalues: -58.6726 34.9340 134.2056 4 C Isotropic = 61.6700 Anisotropy = 174.4576 XX= 10.3013 YX= 28.2563 ZX= 0.0000 XY= 32.8918 YY= -3.2665 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.9751 Eigenvalues: -27.8002 34.8351 177.9751 5 C Isotropic = 50.4655 Anisotropy = 178.5827 XX= 30.6881 YX= -28.5575 ZX= -0.0000 XY= -29.6454 YY= -48.8121 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 169.5207 Eigenvalues: -58.3263 40.2022 169.5207 6 C Isotropic = 51.4339 Anisotropy = 141.8792 XX= -41.3551 YX= -20.0366 ZX= 0.0000 XY= -27.1048 YY= 49.6369 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 146.0201 Eigenvalues: -47.0984 55.3802 146.0201 7 C Isotropic = 35.3732 Anisotropy = 93.2212 XX= 9.4386 YX= 52.4886 ZX= -0.0000 XY= 55.3432 YY= -0.8396 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 97.5207 Eigenvalues: -49.8608 58.4598 97.5207 8 Br Isotropic = 2004.0702 Anisotropy = 1294.1954 XX= 2218.3986 YX= -689.6906 ZX= -0.0000 XY= -617.3676 YY= 2208.2379 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 1585.5740 Eigenvalues: 1559.7694 1585.5740 2866.8671 9 H Isotropic = 24.5368 Anisotropy = 9.7387 XX= 23.2796 YX= -1.0492 ZX= 0.0000 XY= -0.4577 YY= 30.9560 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.3747 Eigenvalues: 19.3747 23.2063 31.0292 10 H Isotropic = 24.6054 Anisotropy = 4.9536 XX= 27.4418 YX= -0.9982 ZX= 0.0000 XY= -1.2030 YY= 25.3087 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.0658 Eigenvalues: 21.0658 24.8426 27.9078 11 H Isotropic = 22.6108 Anisotropy = 10.0890 XX= 28.3995 YX= 2.7127 ZX= 0.0000 XY= 1.9586 YY= 23.5168 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 15.9161 Eigenvalues: 15.9161 22.5794 29.3368 12 N Isotropic = 101.5917 Anisotropy = 112.3812 XX= 155.8014 YX= -24.0245 ZX= 0.0000 XY= -96.3945 YY= 1.4765 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 147.4971 Eigenvalues: -19.2346 147.4971 176.5124 13 C Isotropic = 12.1016 Anisotropy = 103.6139 XX= -80.3386 YX= 3.6783 ZX= 0.0000 XY= 22.6258 YY= 35.4659 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 81.1775 Eigenvalues: -81.8136 36.9408 81.1775 14 C Isotropic = 157.8031 Anisotropy = 47.5393 XX= 179.6970 YX= 19.0275 ZX= -0.0000 XY= 14.7873 YY= 160.3235 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 133.3888 Eigenvalues: 133.3888 150.5246 189.4960 15 H Isotropic = 29.6718 Anisotropy = 6.5778 XX= 31.2799 YX= -1.2208 ZX= 3.5855 XY= 0.5230 YY= 28.0668 ZY= -0.4354 XZ= 3.2231 YZ= -0.9716 ZZ= 29.6688 Eigenvalues: 26.8757 28.0828 34.0570 16 H Isotropic = 29.6718 Anisotropy = 6.5778 XX= 31.2799 YX= -1.2208 ZX= -3.5855 XY= 0.5230 YY= 28.0668 ZY= 0.4354 XZ= -3.2231 YZ= 0.9716 ZZ= 29.6688 Eigenvalues: 26.8757 28.0828 34.0570 17 H Isotropic = 30.3705 Anisotropy = 5.3970 XX= 31.8138 YX= 2.5048 ZX= 0.0000 XY= -0.7675 YY= 33.6183 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.6794 Eigenvalues: 25.6794 31.4636 33.9685 18 O Isotropic = -106.7441 Anisotropy = 667.3645 XX= -226.4516 YX= 71.6575 ZX= 0.0000 XY= 45.2828 YY= -431.9462 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 338.1656 Eigenvalues: -447.4180 -210.9798 338.1656 19 H Isotropic = 25.0452 Anisotropy = 11.9569 XX= 31.8787 YX= -1.9232 ZX= -0.0000 XY= -3.7273 YY= 26.0003 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 17.2564 Eigenvalues: 17.2564 24.8626 33.0164 20 H Isotropic = 28.6117 Anisotropy = 9.7937 XX= 35.0835 YX= 0.8274 ZX= -0.0000 XY= -1.9419 YY= 29.7284 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.0233 Eigenvalues: 21.0233 29.6711 35.1408 21 H Isotropic = 29.9665 Anisotropy = 8.5202 XX= 30.8583 YX= 0.5561 ZX= 3.1910 XY= 1.8299 YY= 29.6419 ZY= 2.7190 XZ= 4.3136 YZ= 4.1002 ZZ= 29.3994 Eigenvalues: 25.2446 29.0083 35.6467 22 H Isotropic = 29.9665 Anisotropy = 8.5202 XX= 30.8583 YX= 0.5561 ZX= -3.1910 XY= 1.8299 YY= 29.6419 ZY= -2.7190 XZ= -4.3136 YZ= -4.1002 ZZ= 29.3994 Eigenvalues: 25.2446 29.0083 35.6467 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 -- -482.82113 -62.47538 -56.29520 -56.29135 -56.29123 Alpha occ. eigenvalues -- -19.10480 -14.36959 -10.29319 -10.23803 -10.23710 Alpha occ. eigenvalues -- -10.20747 -10.18967 -10.18959 -10.18510 -10.18444 Alpha occ. eigenvalues -- -10.17697 -8.69381 -6.52475 -6.51242 -6.51217 Alpha occ. eigenvalues -- -2.63514 -2.63153 -2.63141 -2.62156 -2.62152 Alpha occ. eigenvalues -- -1.05935 -0.96297 -0.88199 -0.81216 -0.79622 Alpha occ. eigenvalues -- -0.76228 -0.73111 -0.70756 -0.65072 -0.61453 Alpha occ. eigenvalues -- -0.57581 -0.55056 -0.50294 -0.49626 -0.47729 Alpha occ. eigenvalues -- -0.47281 -0.45027 -0.44071 -0.42800 -0.42565 Alpha occ. eigenvalues -- -0.41838 -0.41301 -0.40483 -0.37925 -0.37671 Alpha occ. eigenvalues -- -0.36236 -0.33758 -0.30749 -0.29547 -0.27233 Alpha occ. eigenvalues -- -0.25416 -0.23833 Alpha virt. eigenvalues -- -0.03771 -0.02577 -0.02187 -0.01655 0.00669 Alpha virt. eigenvalues -- 0.01598 0.01894 0.03117 0.03155 0.03346 Alpha virt. eigenvalues -- 0.04029 0.04931 0.05088 0.05845 0.06329 Alpha virt. eigenvalues -- 0.06888 0.07433 0.07733 0.07861 0.09215 Alpha virt. eigenvalues -- 0.09664 0.09706 0.10397 0.11521 0.11917 Alpha virt. eigenvalues -- 0.12244 0.13122 0.13224 0.13779 0.15004 Alpha virt. eigenvalues -- 0.15326 0.16225 0.16387 0.16571 0.17075 Alpha virt. eigenvalues -- 0.17238 0.17568 0.18135 0.19078 0.19598 Alpha virt. eigenvalues -- 0.19984 0.20535 0.21276 0.21474 0.21499 Alpha virt. eigenvalues -- 0.22331 0.23196 0.23952 0.23994 0.24010 Alpha virt. eigenvalues -- 0.25102 0.25552 0.26383 0.26787 0.27079 Alpha virt. eigenvalues -- 0.27327 0.28257 0.28647 0.29736 0.29924 Alpha virt. eigenvalues -- 0.30873 0.31634 0.32453 0.33497 0.33713 Alpha virt. eigenvalues -- 0.34442 0.35275 0.36051 0.36587 0.38496 Alpha virt. eigenvalues -- 0.39318 0.40612 0.42348 0.42423 0.44161 Alpha virt. eigenvalues -- 0.45345 0.45961 0.46824 0.47744 0.48563 Alpha virt. eigenvalues -- 0.49568 0.50142 0.51214 0.51228 0.52298 Alpha virt. eigenvalues -- 0.52773 0.53469 0.53920 0.54370 0.55514 Alpha virt. eigenvalues -- 0.57537 0.57588 0.58842 0.59489 0.59890 Alpha virt. eigenvalues -- 0.61303 0.61470 0.61803 0.62248 0.62639 Alpha virt. eigenvalues -- 0.64093 0.64683 0.65739 0.65868 0.67806 Alpha virt. eigenvalues -- 0.68296 0.69617 0.69788 0.70194 0.70442 Alpha virt. eigenvalues -- 0.71458 0.73707 0.74298 0.74837 0.75655 Alpha virt. eigenvalues -- 0.77642 0.78225 0.78840 0.79371 0.79545 Alpha virt. eigenvalues -- 0.82040 0.82446 0.82650 0.83556 0.85816 Alpha virt. eigenvalues -- 0.86522 0.88001 0.88280 0.90476 0.91033 Alpha virt. eigenvalues -- 0.92417 0.94107 0.94763 0.96166 0.97399 Alpha virt. eigenvalues -- 1.00494 1.02553 1.03134 1.06709 1.07368 Alpha virt. eigenvalues -- 1.08132 1.09722 1.10112 1.12801 1.14382 Alpha virt. eigenvalues -- 1.15073 1.16237 1.17318 1.18150 1.18963 Alpha virt. eigenvalues -- 1.19797 1.21963 1.22653 1.24799 1.26188 Alpha virt. eigenvalues -- 1.27631 1.28388 1.29693 1.30688 1.31336 Alpha virt. eigenvalues -- 1.31507 1.33118 1.33640 1.37351 1.38179 Alpha virt. eigenvalues -- 1.39513 1.42837 1.43545 1.44222 1.44884 Alpha virt. eigenvalues -- 1.47358 1.51405 1.52438 1.53896 1.56608 Alpha virt. eigenvalues -- 1.58889 1.60161 1.62411 1.62511 1.69294 Alpha virt. eigenvalues -- 1.69601 1.72096 1.73044 1.74394 1.74461 Alpha virt. eigenvalues -- 1.78120 1.78597 1.82080 1.82711 1.83286 Alpha virt. eigenvalues -- 1.85205 1.87692 1.90239 1.91779 1.92651 Alpha virt. eigenvalues -- 1.92765 1.96231 1.99031 2.00806 2.01593 Alpha virt. eigenvalues -- 2.02541 2.06992 2.10104 2.14519 2.16915 Alpha virt. eigenvalues -- 2.17486 2.19850 2.22736 2.24496 2.25887 Alpha virt. eigenvalues -- 2.30000 2.30507 2.32061 2.32109 2.32588 Alpha virt. eigenvalues -- 2.33322 2.34041 2.35339 2.39945 2.42429 Alpha virt. eigenvalues -- 2.47735 2.52387 2.57104 2.61958 2.63259 Alpha virt. eigenvalues -- 2.64225 2.64903 2.65352 2.68008 2.68712 Alpha virt. eigenvalues -- 2.73176 2.76265 2.78021 2.81414 2.82009 Alpha virt. eigenvalues -- 2.82029 2.82141 2.85133 2.87913 2.88274 Alpha virt. eigenvalues -- 2.91288 2.93973 2.98586 3.00951 3.06035 Alpha virt. eigenvalues -- 3.10154 3.11085 3.13476 3.13485 3.14419 Alpha virt. eigenvalues -- 3.17468 3.18268 3.22486 3.22887 3.24455 Alpha virt. eigenvalues -- 3.27045 3.27403 3.28512 3.29537 3.33036 Alpha virt. eigenvalues -- 3.34532 3.36402 3.38060 3.39320 3.42028 Alpha virt. eigenvalues -- 3.44239 3.46430 3.46456 3.46983 3.48265 Alpha virt. eigenvalues -- 3.49227 3.50302 3.52096 3.52729 3.57914 Alpha virt. eigenvalues -- 3.58109 3.58955 3.61575 3.62365 3.63236 Alpha virt. eigenvalues -- 3.65626 3.66707 3.69009 3.71442 3.72250 Alpha virt. eigenvalues -- 3.74437 3.77931 3.79588 3.81899 3.84110 Alpha virt. eigenvalues -- 3.90030 3.90845 3.92806 3.94435 3.95927 Alpha virt. eigenvalues -- 3.99469 4.05845 4.06988 4.19060 4.19321 Alpha virt. eigenvalues -- 4.19634 4.22039 4.27174 4.33424 4.35735 Alpha virt. eigenvalues -- 4.37498 4.53700 4.62195 4.75111 4.84009 Alpha virt. eigenvalues -- 4.97100 5.05139 5.07616 5.08393 5.12652 Alpha virt. eigenvalues -- 5.28043 5.33861 5.41933 5.56480 5.73996 Alpha virt. eigenvalues -- 6.12565 6.19724 6.24767 6.27121 6.42450 Alpha virt. eigenvalues -- 6.44283 6.82654 6.92097 6.98479 7.06232 Alpha virt. eigenvalues -- 7.24676 7.30321 7.56595 7.70028 7.89777 Alpha virt. eigenvalues -- 23.62516 23.91299 23.96159 24.01337 24.07580 Alpha virt. eigenvalues -- 24.09611 24.11456 24.17701 24.23202 35.70489 Alpha virt. eigenvalues -- 48.12260 50.05237 289.77381 289.90975 290.11996 Alpha virt. eigenvalues -- 1020.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.205179 -0.281975 -0.236382 -0.195922 0.198019 -0.176755 2 C -0.281975 8.260078 0.932745 -0.922729 0.384098 -1.656360 3 C -0.236382 0.932745 7.192677 0.019100 -1.106703 -0.208013 4 C -0.195922 -0.922729 0.019100 6.825252 -0.750812 0.128982 5 C 0.198019 0.384098 -1.106703 -0.750812 7.028997 0.335564 6 C -0.176755 -1.656360 -0.208013 0.128982 0.335564 6.872791 7 C -0.023776 -0.669709 -0.213832 0.346639 -0.282005 0.533298 8 Br 0.047553 0.109751 0.001617 -0.021551 0.030057 0.093422 9 H -0.005439 -0.036119 0.002702 0.029530 -0.038941 0.471977 10 H 0.000764 0.013486 0.013562 -0.061416 0.414768 -0.050549 11 H -0.000344 0.001599 -0.073544 0.433248 -0.034606 0.013722 12 N 0.031214 -0.167366 -0.063646 0.021924 0.043121 0.016870 13 C -0.005678 -0.098894 0.005099 -0.058763 -0.057804 0.037299 14 C -0.008901 -0.020535 -0.222931 0.072088 0.036372 0.004411 15 H -0.000832 0.000788 -0.007919 0.001547 0.000189 0.000068 16 H -0.000832 0.000788 -0.007919 0.001547 0.000189 0.000068 17 H 0.004904 -0.004052 0.026612 -0.003562 -0.000305 -0.000017 18 O -0.003473 0.002855 -0.358145 0.135343 0.083109 0.006089 19 H -0.014837 0.004471 -0.072932 0.024541 -0.001587 0.003901 20 H 0.422359 0.016230 0.005193 -0.006145 -0.000272 -0.016124 21 H 0.395112 -0.055672 0.000246 0.002647 0.000094 0.001257 22 H 0.395112 -0.055672 0.000246 0.002647 0.000094 0.001257 7 8 9 10 11 12 1 C -0.023776 0.047553 -0.005439 0.000764 -0.000344 0.031214 2 C -0.669709 0.109751 -0.036119 0.013486 0.001599 -0.167366 3 C -0.213832 0.001617 0.002702 0.013562 -0.073544 -0.063646 4 C 0.346639 -0.021551 0.029530 -0.061416 0.433248 0.021924 5 C -0.282005 0.030057 -0.038941 0.414768 -0.034606 0.043121 6 C 0.533298 0.093422 0.471977 -0.050549 0.013722 0.016870 7 C 6.189600 -0.163113 -0.083501 0.005103 0.009912 0.016544 8 Br -0.163113 35.013037 -0.008744 -0.000578 -0.000137 0.000099 9 H -0.083501 -0.008744 0.559579 -0.005985 -0.000296 0.000347 10 H 0.005103 -0.000578 -0.005985 0.582987 -0.004766 -0.000424 11 H 0.009912 -0.000137 -0.000296 -0.004766 0.504124 -0.007076 12 N 0.016544 0.000099 0.000347 -0.000424 -0.007076 6.727870 13 C 0.024879 -0.001064 0.000003 0.001685 0.003625 0.397557 14 C 0.018013 -0.000039 -0.000004 0.000213 0.001894 -0.068263 15 H -0.000195 0.000003 -0.000000 0.000000 -0.000002 0.001315 16 H -0.000195 0.000003 -0.000000 0.000000 -0.000002 0.001315 17 H 0.000040 -0.000052 -0.000000 -0.000000 0.000029 -0.005074 18 O 0.010374 0.000112 0.000010 -0.000046 -0.004221 0.022490 19 H 0.004771 0.000133 0.000005 0.000031 -0.000150 0.363911 20 H -0.050470 0.007981 -0.000014 -0.000000 0.000021 0.001193 21 H 0.009017 0.000966 0.000020 -0.000002 -0.000017 -0.000635 22 H 0.009017 0.000966 0.000020 -0.000002 -0.000017 -0.000635 13 14 15 16 17 18 1 C -0.005678 -0.008901 -0.000832 -0.000832 0.004904 -0.003473 2 C -0.098894 -0.020535 0.000788 0.000788 -0.004052 0.002855 3 C 0.005099 -0.222931 -0.007919 -0.007919 0.026612 -0.358145 4 C -0.058763 0.072088 0.001547 0.001547 -0.003562 0.135343 5 C -0.057804 0.036372 0.000189 0.000189 -0.000305 0.083109 6 C 0.037299 0.004411 0.000068 0.000068 -0.000017 0.006089 7 C 0.024879 0.018013 -0.000195 -0.000195 0.000040 0.010374 8 Br -0.001064 -0.000039 0.000003 0.000003 -0.000052 0.000112 9 H 0.000003 -0.000004 -0.000000 -0.000000 -0.000000 0.000010 10 H 0.001685 0.000213 0.000000 0.000000 -0.000000 -0.000046 11 H 0.003625 0.001894 -0.000002 -0.000002 0.000029 -0.004221 12 N 0.397557 -0.068263 0.001315 0.001315 -0.005074 0.022490 13 C 5.048017 -0.239645 -0.028632 -0.028632 -0.053973 0.430616 14 C -0.239645 5.796490 0.409331 0.409331 0.386741 0.008272 15 H -0.028632 0.409331 0.525618 -0.024247 -0.027647 -0.000234 16 H -0.028632 0.409331 -0.024247 0.525618 -0.027647 -0.000234 17 H -0.053973 0.386741 -0.027647 -0.027647 0.580704 0.006034 18 O 0.430616 0.008272 -0.000234 -0.000234 0.006034 8.127394 19 H -0.037234 0.038252 -0.000788 -0.000788 0.007525 0.005588 20 H 0.000112 0.000870 0.000000 0.000000 -0.000018 0.000006 21 H 0.001281 -0.000978 -0.000039 0.000021 -0.000017 -0.000045 22 H 0.001281 -0.000978 0.000021 -0.000039 -0.000017 -0.000045 19 20 21 22 1 C -0.014837 0.422359 0.395112 0.395112 2 C 0.004471 0.016230 -0.055672 -0.055672 3 C -0.072932 0.005193 0.000246 0.000246 4 C 0.024541 -0.006145 0.002647 0.002647 5 C -0.001587 -0.000272 0.000094 0.000094 6 C 0.003901 -0.016124 0.001257 0.001257 7 C 0.004771 -0.050470 0.009017 0.009017 8 Br 0.000133 0.007981 0.000966 0.000966 9 H 0.000005 -0.000014 0.000020 0.000020 10 H 0.000031 -0.000000 -0.000002 -0.000002 11 H -0.000150 0.000021 -0.000017 -0.000017 12 N 0.363911 0.001193 -0.000635 -0.000635 13 C -0.037234 0.000112 0.001281 0.001281 14 C 0.038252 0.000870 -0.000978 -0.000978 15 H -0.000788 0.000000 -0.000039 0.000021 16 H -0.000788 0.000000 0.000021 -0.000039 17 H 0.007525 -0.000018 -0.000017 -0.000017 18 O 0.005588 0.000006 -0.000045 -0.000045 19 H 0.464690 -0.000277 0.001509 0.001509 20 H -0.000277 0.498274 -0.018993 -0.018993 21 H 0.001509 -0.018993 0.575780 -0.048134 22 H 0.001509 -0.018993 -0.048134 0.575780 Mulliken charges: 1 1 C -0.745070 2 C 0.242195 3 C 0.372167 4 C -0.024133 5 C -0.281636 6 C -0.413160 7 C 0.309590 8 Br -0.110423 9 H 0.114850 10 H 0.091170 11 H 0.157003 12 N -0.332649 13 C 0.658865 14 C -0.620005 15 H 0.151653 16 H 0.151653 17 H 0.109794 18 O -0.471850 19 H 0.207757 20 H 0.159068 21 H 0.136580 22 H 0.136580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.312841 2 C 0.242195 3 C 0.372167 4 C 0.132870 5 C -0.190466 6 C -0.298310 7 C 0.309590 8 Br -0.110423 12 N -0.124893 13 C 0.658865 14 C -0.206905 18 O -0.471850 Electronic spatial extent (au): = 3704.0172 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5795 Y= 2.5867 Z= 0.0000 Tot= 3.0308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.4584 YY= -87.7561 ZZ= -86.5120 XY= 14.2872 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1171 YY= -3.1806 ZZ= -1.9365 XY= 14.2872 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9296 YYY= 58.4719 ZZZ= -0.0000 XYY= -57.8440 XXY= 42.6023 XXZ= -0.0000 XZZ= -16.5356 YZZ= 16.7885 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.3956 YYYY= -1204.9248 ZZZZ= -111.8994 XXXY= 498.5887 XXXZ= -0.0000 YYYX= 495.7259 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -810.8374 XXZZ= -535.9252 YYZZ= -227.5654 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 129.6996 N-N= 9.308842097047D+02 E-N=-9.129978011466D+03 KE= 3.048453569878D+03 Symmetry A' KE= 2.654464103035D+03 Symmetry A" KE= 3.939894668428D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\21- May-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C9H10ONBr 3-bromo-2-methylacet anilide\\0,1\C\C,1,1.507126506\C,2,1.416270074,1,119.9582476\C,3,1.395 880571,2,121.0884936,1,180.,0\C,4,1.387276507,3,119.5588357,2,0.,0\C,5 ,1.385995879,4,120.9306926,3,0.,0\C,6,1.388549988,5,118.7301917,4,0.,0 \Br,7,1.93062273,6,116.1597062,5,180.,0\H,6,1.080766189,5,121.0077575, 4,180.,0\H,5,1.083174092,6,119.6072642,7,180.,0\H,4,1.077524023,5,121. 1739424,6,180.,0\N,3,1.410721331,4,121.918043,5,180.,0\C,12,1.37883544 6,3,129.5894482,4,0.,0\C,13,1.518645818,12,114.4080564,3,180.,0\H,14,1 .09093229,13,108.4493106,12,121.7871037,0\H,14,1.09093229,13,108.44931 06,12,-121.7871037,0\H,14,1.091163064,13,114.2320779,12,0.,0\O,13,1.21 5951084,14,121.2397988,15,-58.2128963,0\H,12,1.005625633,3,115.3557158 ,4,180.,0\H,1,1.085793122,2,111.3509169,3,180.,0\H,1,1.095497573,2,111 .4699041,3,-60.34048893,0\H,1,1.095497573,2,111.4699041,3,60.34048893, 0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3053.2656428\RMSD=7.834e-09 \Dipole=0.2346734,0.,-1.1690851\Quadrupole=-3.7658722,-1.4397434,5.205 6156,0.,-10.1105985,0.\PG=CS [SG(C9H6Br1N1O1),X(H4)]\\@ The archive entry for this job was punched. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 25 minutes 47.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.7 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 15:08:10 2026.