Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385221/Gau-210144.inp" -scrdir="/scratch/webmo-1704971/385221/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 210145. 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 4-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 Br 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 1.50851 B2 1.40991 B3 1.39724 B4 1.38959 B5 1.38362 B6 1.38664 B7 1.08227 B8 1.91901 B9 1.08149 B10 1.07809 B11 1.41051 B12 1.37777 B13 1.51824 B14 1.09098 B15 1.09111 B16 1.09098 B17 1.21646 B18 1.0061 B19 1.08936 B20 1.09557 B21 1.09557 A1 121.58329 A2 119.9305 A3 120.38522 A4 119.54376 A5 120.6801 A6 119.93976 A7 119.91603 A8 120.69354 A9 120.30514 A10 122.44579 A11 129.44494 A12 114.54482 A13 108.47531 A14 114.19565 A15 108.47531 A16 121.32083 A17 115.29528 A18 110.62909 A19 111.99565 A20 111.99565 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 -121.79855 D13 0. D14 121.79855 D15 58.20145 D16 180. D17 180. D18 -60.55973 D19 60.55973 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 1.508510 3 6 0 1.201077 0.000000 2.246935 4 6 0 1.160777 0.000000 3.643598 5 6 0 -0.057714 0.000000 4.311599 6 6 0 -1.234613 0.000000 3.584056 7 6 0 -1.209356 0.000000 2.197649 8 1 0 -2.137201 0.000000 1.640508 9 35 0 -2.923299 0.000000 4.495608 10 1 0 -0.077160 0.000000 5.392919 11 1 0 2.085243 0.000000 4.198249 12 7 0 2.412735 0.000000 1.524842 13 6 0 3.709358 0.000000 1.990686 14 6 0 4.769850 0.000000 0.904220 15 1 0 5.401523 -0.879440 1.037669 16 1 0 4.370002 0.000000 -0.110986 17 1 0 5.401523 0.879440 1.037669 18 8 0 4.011309 -0.000000 3.169072 19 1 0 2.316345 0.000000 0.523375 20 1 0 -1.019506 0.000000 -0.383798 21 1 0 0.499296 0.884653 -0.410331 22 1 0 0.499296 -0.884653 -0.410331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508510 0.000000 3 C 2.547804 1.409914 0.000000 4 C 3.824031 2.430227 1.397244 0.000000 5 C 4.311985 2.803683 2.418138 1.389585 0.000000 6 C 3.790742 2.414986 2.778575 2.396130 1.383622 7 C 2.508427 1.391924 2.410937 2.776382 2.407294 8 H 2.694234 2.141273 3.392913 3.858630 3.385114 9 Br 5.362478 4.179525 4.697554 4.172002 2.871487 10 H 5.393471 3.885174 3.395748 2.143038 1.081494 11 H 4.687593 3.403370 2.142282 1.078088 2.145953 12 N 2.854196 2.412791 1.410508 2.461001 3.724129 13 C 4.209770 3.740565 2.521336 3.037661 4.424644 14 C 4.854800 4.807977 3.813008 4.530960 5.908944 15 H 5.570155 5.492864 4.458642 5.054523 6.426142 16 H 4.371411 4.660438 3.949921 4.939233 6.258109 17 H 5.570155 5.492864 4.458642 5.054523 6.426142 18 O 5.112105 4.341436 2.957658 2.889759 4.226383 19 H 2.374737 2.517130 2.052920 3.327330 4.470660 20 H 1.089355 2.149471 3.442637 4.579689 4.792891 21 H 1.095573 2.171143 2.887243 4.201727 4.836269 22 H 1.095573 2.171143 2.887243 4.201727 4.836269 6 7 8 9 10 6 C 0.000000 7 C 1.386637 0.000000 8 H 2.142905 1.082268 0.000000 9 Br 1.919007 2.866743 2.961342 0.000000 10 H 2.147483 3.389928 4.280695 2.984238 0.000000 11 H 3.376193 3.854449 4.936707 5.017362 2.470470 12 N 4.188498 3.684048 4.551406 6.107267 4.600173 13 C 5.194390 4.923066 5.857037 7.089907 5.090472 14 C 6.575341 6.117505 6.946185 8.490148 6.606204 15 H 7.162109 6.769246 7.613750 9.057230 7.053905 16 H 6.713051 6.038131 6.738800 8.626294 7.076031 17 H 7.162109 6.769246 7.613750 9.057230 7.053905 18 O 5.262311 5.310273 6.335668 7.060346 4.654146 19 H 4.687971 3.903045 4.591520 6.575143 5.425985 20 H 3.973680 2.588419 2.312370 5.237655 5.853074 21 H 4.443443 3.240936 3.455383 6.046901 5.898527 22 H 4.443443 3.240936 3.455383 6.046901 5.898527 11 12 13 14 15 11 H 0.000000 12 N 2.693390 0.000000 13 C 2.740635 1.377766 0.000000 14 C 4.249440 2.437450 1.518240 0.000000 15 H 4.664803 3.153348 2.131919 1.090978 0.000000 16 H 4.877461 2.550848 2.203060 1.091110 1.776755 17 H 4.664803 3.153348 2.131919 1.090978 1.758880 18 O 2.183789 2.293236 1.216458 2.388502 2.692395 19 H 3.682133 1.006095 2.023236 2.482888 3.249036 20 H 5.534855 3.927237 5.291534 5.930906 6.635028 21 H 4.953468 2.861601 4.105118 4.555029 5.407454 22 H 4.953468 2.861601 4.105118 4.555029 5.111611 16 17 18 19 20 16 H 0.000000 17 H 1.776755 0.000000 18 O 3.299613 2.692395 0.000000 19 H 2.149400 3.249036 3.142072 0.000000 20 H 5.396409 6.635028 6.158895 3.457003 0.000000 21 H 3.981781 5.111611 5.092051 2.226227 1.757861 22 H 3.981781 5.407454 5.092051 2.226227 1.757861 21 22 21 H 0.000000 22 H 1.769306 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 2.545819 1.350140 0.000000 2 6 0 1.244549 0.587054 0.000000 3 6 0 0.000000 1.249591 0.000000 4 6 0 -1.184402 0.508320 -0.000000 5 6 0 -1.144254 -0.880685 -0.000000 6 6 0 0.078678 -1.527870 -0.000000 7 6 0 1.261842 -0.804763 0.000000 8 1 0 2.211797 -1.323308 0.000000 9 35 0 0.146584 -3.445675 -0.000000 10 1 0 -2.067184 -1.444449 -0.000000 11 1 0 -2.130499 1.025210 -0.000000 12 7 0 0.009969 2.660064 0.000000 13 6 0 -1.047778 3.542907 0.000000 14 6 0 -0.647026 5.007301 0.000000 15 1 0 -1.081676 5.484688 0.879440 16 1 0 0.430975 5.175930 0.000000 17 1 0 -1.081676 5.484688 -0.879440 18 8 0 -2.217020 3.207284 0.000000 19 1 0 0.922613 3.083512 0.000000 20 1 0 3.392612 0.664840 0.000000 21 1 0 2.647208 1.988410 -0.884653 22 1 0 2.647208 1.988410 0.884653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8781472 0.2702561 0.2369544 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 907.4971685233 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= 2.26D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 9.05D-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) = -3053.26828646 A.U. after 15 cycles NFock= 15 Conv=0.22D-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 0.14486070D+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= 1.00D+02 2.68D+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= 3.15D-01 1.64D-01. 3 vectors produced by pass 2 Test12= 6.67D-13 3.33D-08 XBig12= 1.22D-03 1.57D-02. 3 vectors produced by pass 3 Test12= 6.67D-13 3.33D-08 XBig12= 6.53D-06 6.71D-04. 3 vectors produced by pass 4 Test12= 6.67D-13 3.33D-08 XBig12= 2.19D-08 4.69D-05. 3 vectors produced by pass 5 Test12= 6.67D-13 3.33D-08 XBig12= 9.52D-11 4.25D-06. 2 vectors produced by pass 6 Test12= 6.67D-13 3.33D-08 XBig12= 3.93D-13 2.30D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.5688 Anisotropy = 30.6842 XX= 179.4380 YX= 12.0869 ZX= 0.0000 XY= 10.2756 YY= 162.6473 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 151.6210 Eigenvalues: 151.6210 157.0605 185.0249 2 C Isotropic = 54.1224 Anisotropy = 160.2278 XX= -15.7768 YX= -18.0904 ZX= -0.0000 XY= -28.6815 YY= 17.2030 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 160.9409 Eigenvalues: -27.9019 29.3281 160.9409 3 C Isotropic = 39.9692 Anisotropy = 148.5557 XX= 34.6234 YX= 2.9610 ZX= 0.0000 XY= 5.7455 YY= -53.7222 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 139.0063 Eigenvalues: -53.9362 34.8374 139.0063 4 C Isotropic = 59.2167 Anisotropy = 170.9769 XX= -15.9392 YX= 26.0998 ZX= -0.0000 XY= 24.4920 YY= 20.3879 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 173.2013 Eigenvalues: -28.9172 33.3660 173.2013 5 C Isotropic = 47.1114 Anisotropy = 153.7827 XX= -26.3678 YX= -44.4785 ZX= 0.0000 XY= -43.8474 YY= 18.0689 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 149.6332 Eigenvalues: -53.5865 45.2876 149.6332 6 C Isotropic = 43.3187 Anisotropy = 106.9477 XX= 62.0665 YX= -1.0901 ZX= -0.0000 XY= 2.5319 YY= -46.7274 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 114.6172 Eigenvalues: -46.7322 62.0712 114.6172 7 C Isotropic = 46.0444 Anisotropy = 126.9990 XX= -25.3358 YX= 44.1033 ZX= -0.0000 XY= 44.1946 YY= 32.7585 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 130.7104 Eigenvalues: -49.1362 56.5590 130.7104 8 H Isotropic = 24.5433 Anisotropy = 11.3733 XX= 24.7640 YX= 4.3687 ZX= 0.0000 XY= 4.4424 YY= 29.4889 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.3770 Eigenvalues: 19.3770 22.1274 32.1255 9 Br Isotropic = 1984.6191 Anisotropy = 1480.5068 XX= 1553.0714 YX= -52.0037 ZX= 0.0000 XY= -48.6919 YY= 2969.8367 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 1430.9493 Eigenvalues: 1430.9493 1551.2844 2971.6237 10 H Isotropic = 24.4241 Anisotropy = 9.2402 XX= 25.6318 YX= -3.1559 ZX= -0.0000 XY= -4.0046 YY= 27.9960 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.6446 Eigenvalues: 19.6446 23.0435 30.5842 11 H Isotropic = 22.6806 Anisotropy = 10.6858 XX= 22.4120 YX= 0.4848 ZX= -0.0000 XY= 1.4316 YY= 29.6802 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 15.9494 Eigenvalues: 15.9494 22.2878 29.8044 12 N Isotropic = 103.8272 Anisotropy = 111.8922 XX= 35.3288 YX= -121.4605 ZX= -0.0000 XY= -52.9920 YY= 125.2510 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 150.9019 Eigenvalues: -17.8422 150.9019 178.4221 13 C Isotropic = 12.2044 Anisotropy = 103.7974 XX= 23.5324 YX= 45.9791 ZX= -0.0000 XY= 27.5015 YY= -68.3217 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 81.4027 Eigenvalues: -81.2092 36.4198 81.4027 14 C Isotropic = 157.9855 Anisotropy = 47.4985 XX= 154.0739 YX= 9.0695 ZX= 0.0000 XY= 13.2781 YY= 186.1419 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 133.7408 Eigenvalues: 133.7408 150.5645 189.6512 15 H Isotropic = 29.6863 Anisotropy = 6.5528 XX= 28.3371 YX= -0.0449 ZX= -1.2109 XY= -1.8179 YY= 31.0047 ZY= 3.3981 XZ= -1.6586 YZ= 2.9254 ZZ= 29.7170 Eigenvalues: 26.8781 28.1259 34.0549 16 H Isotropic = 30.4000 Anisotropy = 5.5744 XX= 33.1764 YX= -0.2937 ZX= 0.0000 XY= 2.9312 YY= 32.2659 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.7577 Eigenvalues: 25.7577 31.3260 34.1163 17 H Isotropic = 29.6863 Anisotropy = 6.5528 XX= 28.3371 YX= -0.0449 ZX= 1.2109 XY= -1.8179 YY= 31.0047 ZY= -3.3981 XZ= 1.6586 YZ= -2.9254 ZZ= 29.7170 Eigenvalues: 26.8781 28.1259 34.0549 18 O Isotropic = -105.6415 Anisotropy = 664.6902 XX= -444.6782 YX= -6.7748 ZX= -0.0000 XY= 20.3567 YY= -209.7317 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 337.4853 Eigenvalues: -444.8743 -209.5355 337.4853 19 H Isotropic = 25.2073 Anisotropy = 11.0507 XX= 27.4650 YX= -4.1626 ZX= -0.0000 XY= -2.4246 YY= 30.4513 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 17.7055 Eigenvalues: 17.7055 25.3419 32.5744 20 H Isotropic = 29.7697 Anisotropy = 7.3306 XX= 33.8074 YX= -2.7856 ZX= 0.0000 XY= -0.7507 YY= 30.9757 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 24.5259 Eigenvalues: 24.5259 30.1264 34.6568 21 H Isotropic = 29.7758 Anisotropy = 8.0302 XX= 29.7726 YX= 2.0669 ZX= -2.3040 XY= 0.5922 YY= 30.3445 ZY= -3.2734 XZ= -3.1964 YZ= -4.3229 ZZ= 29.2102 Eigenvalues: 25.4915 28.7067 35.1292 22 H Isotropic = 29.7758 Anisotropy = 8.0302 XX= 29.7726 YX= 2.0669 ZX= 2.3040 XY= 0.5922 YY= 30.3445 ZY= 3.2734 XZ= 3.1964 YZ= 4.3229 ZZ= 29.2102 Eigenvalues: 25.4915 28.7067 35.1292 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 -- -482.81664 -62.47084 -56.29068 -56.28678 -56.28671 Alpha occ. eigenvalues -- -19.10445 -14.37010 -10.29286 -10.23431 -10.23067 Alpha occ. eigenvalues -- -10.20397 -10.19409 -10.19080 -10.18989 -10.18753 Alpha occ. eigenvalues -- -10.18146 -8.68928 -6.52030 -6.50782 -6.50764 Alpha occ. eigenvalues -- -2.63068 -2.62700 -2.62693 -2.61695 -2.61693 Alpha occ. eigenvalues -- -1.05907 -0.96239 -0.88152 -0.81698 -0.78997 Alpha occ. eigenvalues -- -0.76563 -0.72919 -0.71079 -0.64839 -0.61011 Alpha occ. eigenvalues -- -0.58670 -0.55668 -0.50312 -0.48286 -0.47286 Alpha occ. eigenvalues -- -0.47264 -0.45165 -0.45052 -0.43327 -0.42623 Alpha occ. eigenvalues -- -0.41879 -0.41383 -0.40635 -0.38149 -0.36962 Alpha occ. eigenvalues -- -0.36864 -0.33880 -0.29515 -0.29252 -0.27228 Alpha occ. eigenvalues -- -0.26809 -0.23090 Alpha virt. eigenvalues -- -0.03713 -0.02805 -0.01965 -0.01470 0.00477 Alpha virt. eigenvalues -- 0.01367 0.01629 0.02798 0.03342 0.03394 Alpha virt. eigenvalues -- 0.04011 0.04844 0.04928 0.05865 0.06073 Alpha virt. eigenvalues -- 0.06507 0.07516 0.07657 0.07719 0.08714 Alpha virt. eigenvalues -- 0.09501 0.10012 0.11091 0.11405 0.11849 Alpha virt. eigenvalues -- 0.12098 0.12565 0.13238 0.14180 0.14599 Alpha virt. eigenvalues -- 0.15311 0.15712 0.15946 0.16615 0.16917 Alpha virt. eigenvalues -- 0.17257 0.17489 0.18401 0.18768 0.19167 Alpha virt. eigenvalues -- 0.19716 0.19770 0.20810 0.21251 0.21689 Alpha virt. eigenvalues -- 0.22373 0.23414 0.23566 0.24006 0.24601 Alpha virt. eigenvalues -- 0.25093 0.25496 0.25856 0.26563 0.27789 Alpha virt. eigenvalues -- 0.27961 0.28067 0.29015 0.29388 0.29989 Alpha virt. eigenvalues -- 0.30029 0.31896 0.32564 0.34035 0.34195 Alpha virt. eigenvalues -- 0.34395 0.35668 0.35952 0.36529 0.38553 Alpha virt. eigenvalues -- 0.39614 0.41255 0.41990 0.42353 0.44016 Alpha virt. eigenvalues -- 0.44038 0.45574 0.46372 0.46718 0.47639 Alpha virt. eigenvalues -- 0.49186 0.49862 0.50936 0.51272 0.52205 Alpha virt. eigenvalues -- 0.52887 0.53384 0.53774 0.55182 0.56677 Alpha virt. eigenvalues -- 0.56953 0.57815 0.58285 0.59070 0.60301 Alpha virt. eigenvalues -- 0.61024 0.61321 0.61436 0.61865 0.62931 Alpha virt. eigenvalues -- 0.63704 0.64464 0.65516 0.66419 0.66914 Alpha virt. eigenvalues -- 0.68471 0.68934 0.69585 0.69589 0.70608 Alpha virt. eigenvalues -- 0.71063 0.72918 0.73340 0.74103 0.76326 Alpha virt. eigenvalues -- 0.77163 0.77621 0.78806 0.79974 0.80687 Alpha virt. eigenvalues -- 0.81391 0.82770 0.84147 0.84185 0.85564 Alpha virt. eigenvalues -- 0.86636 0.86734 0.87371 0.89909 0.89924 Alpha virt. eigenvalues -- 0.92595 0.93011 0.94392 0.94985 0.98260 Alpha virt. eigenvalues -- 1.02183 1.02814 1.02901 1.04415 1.06872 Alpha virt. eigenvalues -- 1.07318 1.09970 1.10180 1.11753 1.14234 Alpha virt. eigenvalues -- 1.14360 1.15500 1.15680 1.17186 1.18254 Alpha virt. eigenvalues -- 1.18790 1.21985 1.23545 1.24827 1.25715 Alpha virt. eigenvalues -- 1.27619 1.28776 1.29372 1.29912 1.30555 Alpha virt. eigenvalues -- 1.31550 1.32852 1.33659 1.35906 1.37357 Alpha virt. eigenvalues -- 1.38709 1.42502 1.43455 1.43863 1.44883 Alpha virt. eigenvalues -- 1.47984 1.51164 1.53217 1.54590 1.56284 Alpha virt. eigenvalues -- 1.59112 1.61529 1.62691 1.63901 1.69662 Alpha virt. eigenvalues -- 1.70397 1.73349 1.73578 1.75689 1.75814 Alpha virt. eigenvalues -- 1.77546 1.79601 1.80484 1.82702 1.83842 Alpha virt. eigenvalues -- 1.85125 1.85804 1.89177 1.90343 1.91387 Alpha virt. eigenvalues -- 1.94854 1.95601 1.98896 2.00551 2.01189 Alpha virt. eigenvalues -- 2.01797 2.07738 2.08114 2.13768 2.16644 Alpha virt. eigenvalues -- 2.16899 2.18560 2.21102 2.24504 2.25714 Alpha virt. eigenvalues -- 2.28095 2.29523 2.31050 2.31983 2.33370 Alpha virt. eigenvalues -- 2.33709 2.33864 2.37163 2.39882 2.42986 Alpha virt. eigenvalues -- 2.48167 2.52505 2.55226 2.60536 2.61674 Alpha virt. eigenvalues -- 2.63639 2.64710 2.64854 2.65848 2.68373 Alpha virt. eigenvalues -- 2.73890 2.76273 2.77919 2.80751 2.80806 Alpha virt. eigenvalues -- 2.81290 2.84374 2.84897 2.87141 2.89952 Alpha virt. eigenvalues -- 2.90544 2.91852 2.96950 3.00472 3.05821 Alpha virt. eigenvalues -- 3.09085 3.10150 3.12629 3.14601 3.15381 Alpha virt. eigenvalues -- 3.17091 3.18756 3.21833 3.22244 3.22877 Alpha virt. eigenvalues -- 3.26933 3.27173 3.27748 3.29743 3.33786 Alpha virt. eigenvalues -- 3.34218 3.35590 3.36976 3.39237 3.43854 Alpha virt. eigenvalues -- 3.45137 3.45456 3.46316 3.48132 3.48465 Alpha virt. eigenvalues -- 3.50348 3.50934 3.51977 3.53814 3.56567 Alpha virt. eigenvalues -- 3.58210 3.58878 3.59006 3.61665 3.63090 Alpha virt. eigenvalues -- 3.63783 3.65087 3.69145 3.71907 3.72113 Alpha virt. eigenvalues -- 3.75490 3.78463 3.79185 3.84997 3.87779 Alpha virt. eigenvalues -- 3.89377 3.90116 3.92844 3.93804 3.97155 Alpha virt. eigenvalues -- 4.01673 4.04692 4.07061 4.18181 4.18866 Alpha virt. eigenvalues -- 4.19452 4.20390 4.27219 4.35129 4.35677 Alpha virt. eigenvalues -- 4.38903 4.57686 4.58559 4.74367 4.84898 Alpha virt. eigenvalues -- 4.97272 5.05073 5.07459 5.08400 5.12638 Alpha virt. eigenvalues -- 5.28217 5.33488 5.42688 5.57004 5.74074 Alpha virt. eigenvalues -- 6.12558 6.19813 6.24781 6.25008 6.41420 Alpha virt. eigenvalues -- 6.43151 6.82695 6.92069 6.99061 7.06230 Alpha virt. eigenvalues -- 7.24548 7.30332 7.56847 7.69884 7.87754 Alpha virt. eigenvalues -- 23.64685 23.92422 23.96215 24.02151 24.06563 Alpha virt. eigenvalues -- 24.09098 24.12715 24.17436 24.23757 35.70609 Alpha virt. eigenvalues -- 48.12102 50.05084 289.77635 289.90914 290.10759 Alpha virt. eigenvalues -- 1020.96097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.970402 -0.278942 -0.447938 0.069603 0.147233 -0.211009 2 C -0.278942 5.835236 0.682820 -0.231697 -0.026544 -0.210150 3 C -0.447938 0.682820 8.040343 -0.039478 -1.557268 0.233746 4 C 0.069603 -0.231697 -0.039478 5.727147 -0.071413 -0.230083 5 C 0.147233 -0.026544 -1.557268 -0.071413 8.512691 0.215254 6 C -0.211009 -0.210150 0.233746 -0.230083 0.215254 5.831082 7 C 0.058296 0.188945 -0.441460 0.304127 -1.327477 0.343873 8 H 0.022577 -0.047439 -0.011295 -0.002679 0.014052 -0.042867 9 Br -0.006554 0.023654 0.003961 0.019263 0.115157 -0.140610 10 H 0.000313 0.003007 0.024749 -0.013681 0.413645 -0.084668 11 H 0.001824 0.016560 -0.111931 0.431308 -0.012897 0.012582 12 N 0.041446 -0.114577 -0.096302 0.013893 0.071833 -0.034742 13 C -0.010729 -0.044154 -0.011433 -0.066086 -0.058672 0.001139 14 C -0.001896 0.011845 -0.275591 0.068030 0.021185 -0.003890 15 H -0.001101 0.001430 -0.006855 -0.000475 -0.000340 0.000124 16 H 0.006276 -0.011698 0.034082 -0.000499 0.001218 -0.000378 17 H -0.001101 0.001430 -0.006855 -0.000475 -0.000340 0.000124 18 O -0.001530 0.020383 -0.303145 0.107898 0.068857 0.002827 19 H -0.023114 0.024545 -0.077487 0.011091 -0.004499 0.005754 20 H 0.404664 -0.070733 0.008028 -0.004507 0.000651 0.025981 21 H 0.407931 -0.048424 -0.005776 0.004898 0.003048 -0.003428 22 H 0.407931 -0.048424 -0.005776 0.004898 0.003048 -0.003428 7 8 9 10 11 12 1 C 0.058296 0.022577 -0.006554 0.000313 0.001824 0.041446 2 C 0.188945 -0.047439 0.023654 0.003007 0.016560 -0.114577 3 C -0.441460 -0.011295 0.003961 0.024749 -0.111931 -0.096302 4 C 0.304127 -0.002679 0.019263 -0.013681 0.431308 0.013893 5 C -1.327477 0.014052 0.115157 0.413645 -0.012897 0.071833 6 C 0.343873 -0.042867 -0.140610 -0.084668 0.012582 -0.034742 7 C 6.619430 0.399445 0.106374 -0.006885 0.013158 0.041183 8 H 0.399445 0.563793 -0.004318 -0.000063 0.000040 -0.000929 9 Br 0.106374 -0.004318 34.954398 -0.005980 -0.000346 -0.000730 10 H -0.006885 -0.000063 -0.005980 0.558834 -0.005035 -0.000784 11 H 0.013158 0.000040 -0.000346 -0.005035 0.502893 -0.005878 12 N 0.041183 -0.000929 -0.000730 -0.000784 -0.005878 6.719857 13 C 0.029584 -0.000682 -0.000293 0.001184 0.002340 0.394518 14 C 0.029479 -0.000087 -0.000086 0.000094 0.002136 -0.063573 15 H -0.000023 0.000000 0.000000 0.000000 -0.000002 0.001198 16 H -0.001589 0.000000 -0.000003 -0.000000 0.000028 -0.005353 17 H -0.000023 0.000000 0.000000 0.000000 -0.000002 0.001198 18 O 0.009451 -0.000005 0.000088 0.000089 -0.004661 0.011512 19 H 0.009029 -0.000101 -0.000046 0.000022 -0.000150 0.365156 20 H 0.004559 0.005844 0.000287 -0.000001 0.000021 0.000365 21 H -0.004839 0.000126 -0.000022 -0.000004 -0.000005 0.000639 22 H -0.004839 0.000126 -0.000022 -0.000004 -0.000005 0.000639 13 14 15 16 17 18 1 C -0.010729 -0.001896 -0.001101 0.006276 -0.001101 -0.001530 2 C -0.044154 0.011845 0.001430 -0.011698 0.001430 0.020383 3 C -0.011433 -0.275591 -0.006855 0.034082 -0.006855 -0.303145 4 C -0.066086 0.068030 -0.000475 -0.000499 -0.000475 0.107898 5 C -0.058672 0.021185 -0.000340 0.001218 -0.000340 0.068857 6 C 0.001139 -0.003890 0.000124 -0.000378 0.000124 0.002827 7 C 0.029584 0.029479 -0.000023 -0.001589 -0.000023 0.009451 8 H -0.000682 -0.000087 0.000000 0.000000 0.000000 -0.000005 9 Br -0.000293 -0.000086 0.000000 -0.000003 0.000000 0.000088 10 H 0.001184 0.000094 0.000000 -0.000000 0.000000 0.000089 11 H 0.002340 0.002136 -0.000002 0.000028 -0.000002 -0.004661 12 N 0.394518 -0.063573 0.001198 -0.005353 0.001198 0.011512 13 C 5.070140 -0.256714 -0.033021 -0.045985 -0.033021 0.424757 14 C -0.256714 5.871334 0.414179 0.374640 0.414179 -0.015143 15 H -0.033021 0.414179 0.525716 -0.027599 -0.024325 0.000021 16 H -0.045985 0.374640 -0.027599 0.582222 -0.027599 0.006152 17 H -0.033021 0.414179 -0.024325 -0.027599 0.525716 0.000021 18 O 0.424757 -0.015143 0.000021 0.006152 0.000021 8.140202 19 H -0.037894 0.041910 -0.000779 0.007308 -0.000779 0.005263 20 H -0.000006 0.000810 0.000000 -0.000013 0.000000 0.000009 21 H 0.002486 -0.001100 0.000017 0.000032 -0.000034 -0.000063 22 H 0.002486 -0.001100 -0.000034 0.000032 0.000017 -0.000063 19 20 21 22 1 C -0.023114 0.404664 0.407931 0.407931 2 C 0.024545 -0.070733 -0.048424 -0.048424 3 C -0.077487 0.008028 -0.005776 -0.005776 4 C 0.011091 -0.004507 0.004898 0.004898 5 C -0.004499 0.000651 0.003048 0.003048 6 C 0.005754 0.025981 -0.003428 -0.003428 7 C 0.009029 0.004559 -0.004839 -0.004839 8 H -0.000101 0.005844 0.000126 0.000126 9 Br -0.000046 0.000287 -0.000022 -0.000022 10 H 0.000022 -0.000001 -0.000004 -0.000004 11 H -0.000150 0.000021 -0.000005 -0.000005 12 N 0.365156 0.000365 0.000639 0.000639 13 C -0.037894 -0.000006 0.002486 0.002486 14 C 0.041910 0.000810 -0.001100 -0.001100 15 H -0.000779 0.000000 0.000017 -0.000034 16 H 0.007308 -0.000013 0.000032 0.000032 17 H -0.000779 0.000000 -0.000034 0.000017 18 O 0.005263 0.000009 -0.000063 -0.000063 19 H 0.464788 -0.000309 0.001406 0.001406 20 H -0.000309 0.533713 -0.020842 -0.020842 21 H 0.001406 -0.020842 0.573978 -0.047844 22 H 0.001406 -0.020842 -0.047844 0.573978 Mulliken charges: 1 1 C -0.554580 2 C 0.322928 3 C 0.370860 4 C -0.101081 5 C -0.528424 6 C 0.292765 7 C -0.369796 8 H 0.104461 9 Br -0.064171 10 H 0.115167 11 H 0.158023 12 N -0.340569 13 C 0.670058 14 C -0.630641 15 H 0.151871 16 H 0.108727 17 H 0.151871 18 O -0.472918 19 H 0.207480 20 H 0.132321 21 H 0.137823 22 H 0.137823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146613 2 C 0.322928 3 C 0.370860 4 C 0.056942 5 C -0.413257 6 C 0.292765 7 C -0.265335 9 Br -0.064171 12 N -0.133089 13 C 0.670058 14 C -0.218171 18 O -0.472918 Electronic spatial extent (au): = 4106.7058 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7090 Y= 3.0821 Z= -0.0000 Tot= 4.8224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.0069 YY= -77.1798 ZZ= -86.4696 XY= 11.1766 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1214 YY= 5.7056 ZZ= -3.5841 XY= 11.1766 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5920 YYY= -18.6808 ZZZ= -0.0000 XYY= 26.2208 XXY= -54.5477 XXZ= 0.0000 XZZ= -1.0807 YZZ= -25.0551 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.9688 YYYY= -3505.6099 ZZZZ= -111.6052 XXXY= 274.7312 XXXZ= 0.0000 YYYX= 247.3948 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -862.6967 XXZZ= -168.6763 YYZZ= -659.0960 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 60.6836 N-N= 9.074971685233D+02 E-N=-9.083314240647D+03 KE= 3.048455897452D+03 Symmetry A' KE= 2.654438617141D+03 Symmetry A" KE= 3.940172803109D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\21- May-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C9H10ONBr 4-bromo-2-methylacet anilide\\0,1\C\C,1,1.508510476\C,2,1.409914001,1,121.5832903\C,3,1.397 243999,2,119.9305037,1,180.,0\C,4,1.389585101,3,120.3852188,2,0.,0\C,5 ,1.383622456,4,119.5437612,3,0.,0\C,6,1.3866365,5,120.6801,4,0.,0\H,7, 1.082267721,6,119.9397569,5,180.,0\Br,6,1.919006838,5,119.9160292,4,18 0.,0\H,5,1.081494167,6,120.6935438,7,180.,0\H,4,1.078088496,5,120.3051 398,6,180.,0\N,3,1.410508229,4,122.445794,5,180.,0\C,12,1.377766482,3, 129.4449365,4,0.,0\C,13,1.518239755,12,114.5448226,3,180.,0\H,14,1.090 978315,13,108.4753056,12,-121.7985461,0\H,14,1.091110396,13,114.195651 ,12,0.,0\H,14,1.090978315,13,108.4753056,12,121.7985461,0\O,13,1.21645 783,14,121.320832,15,58.20145387,0\H,12,1.006095065,3,115.2952789,4,18 0.,0\H,1,1.089355073,2,110.6290883,3,180.,0\H,1,1.095572568,2,111.9956 451,3,-60.55972856,0\H,1,1.095572568,2,111.9956451,3,60.55972856,0\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-3053.2682865\RMSD=2.227e-09\Dipo le=0.3078712,0.,-1.8721521\Quadrupole=-4.4989677,-2.6647261,7.1636938, 0.,-6.5961691,0.\PG=CS [SG(C9H6Br1N1O1),X(H4)]\\@ The archive entry for this job was punched. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 25 minutes 51.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.4 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 15:07:41 2026.