Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324285/Gau-22126.inp" -scrdir="/scratch/webmo-13362/324285/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22127. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; --------- C6H3FClBr --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 Cl 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 F 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.91 B7 1.76 B8 1.09 B9 1.49 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 -180. D7 -180. D8 -180. D9 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 35 0 1.233653 0.000000 -2.622250 8 17 0 3.991511 0.000000 -0.880000 9 1 0 3.411274 0.000000 1.969500 10 9 0 1.233653 0.000000 3.626750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 Br 2.897947 4.230613 4.759000 4.230613 2.897947 8 Cl 4.087366 4.609000 4.087366 2.762955 1.760000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 F 3.830824 2.524244 1.490000 2.524244 3.830824 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 Br 1.910000 0.000000 8 Cl 2.762955 3.262088 0.000000 9 H 3.454536 5.081949 2.907976 0.000000 10 F 4.339000 6.249000 5.283614 2.736514 0.000000 11 H 3.454536 5.081949 5.699000 4.355242 2.736514 12 H 2.184034 3.009485 4.946835 5.029000 4.705904 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H3BrClF Framework group CS[SG(C6H3BrClF)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680713 0.450630 0.000000 2 6 0 1.680713 1.875130 0.000000 3 6 0 0.447060 2.587380 0.000000 4 6 0 -0.786594 1.875130 0.000000 5 6 0 -0.786594 0.450630 0.000000 6 6 0 0.447060 -0.261620 0.000000 7 35 0 0.447060 -2.171620 0.000000 8 17 0 -2.310798 -0.429370 0.000000 9 1 0 -1.730561 2.420130 0.000000 10 9 0 0.447060 4.077380 0.000000 11 1 0 2.624681 2.420130 0.000000 12 1 0 2.624681 -0.094370 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6364309 0.5765891 0.4263623 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 119 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 160 basis functions, 343 primitive gaussians, 160 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3512687759 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 7.66D-04 NBF= 119 41 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 119 41 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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") 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3362.15666711 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 160 NOA= 50 NOB= 50 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.19697032D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 12 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.83D-13 3.33D-08 XBig12= 1.26D+01 9.03D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.83D-13 3.33D-08 XBig12= 3.67D-02 7.04D-02. 3 vectors produced by pass 2 Test12= 1.83D-13 3.33D-08 XBig12= 1.25D-04 3.19D-03. 3 vectors produced by pass 3 Test12= 1.83D-13 3.33D-08 XBig12= 2.17D-07 1.60D-04. 3 vectors produced by pass 4 Test12= 1.83D-13 3.33D-08 XBig12= 5.49D-10 6.72D-06. 3 vectors produced by pass 5 Test12= 1.83D-13 3.33D-08 XBig12= 2.23D-12 7.49D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 57.7785 Anisotropy = 142.0347 XX= -11.3154 YX= 38.1550 ZX= 0.0000 XY= 36.4690 YY= 32.1826 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 152.4683 Eigenvalues: -32.7544 53.6216 152.4683 2 C Isotropic = 70.9375 Anisotropy = 140.3863 XX= 13.1991 YX= -17.3487 ZX= 0.0000 XY= -32.5056 YY= 35.0849 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 164.5283 Eigenvalues: -3.0813 51.3654 164.5283 3 C Isotropic = 15.2947 Anisotropy = 85.2004 XX= 23.0418 YX= -2.5126 ZX= 0.0000 XY= 0.3864 YY= -49.2526 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 72.0950 Eigenvalues: -49.2683 23.0575 72.0950 4 C Isotropic = 68.6260 Anisotropy = 122.3621 XX= 17.2372 YX= 16.9535 ZX= 0.0000 XY= 29.6535 YY= 38.4401 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 150.2007 Eigenvalues: 2.2370 53.4403 150.2007 5 C Isotropic = 45.0889 Anisotropy = 98.9804 XX= -7.0743 YX= -39.2063 ZX= 0.0000 XY= -39.7252 YY= 31.2652 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 111.0759 Eigenvalues: -31.7797 55.9705 111.0759 6 C Isotropic = 49.7389 Anisotropy = 99.1063 XX= 53.9855 YX= -3.2148 ZX= 0.0000 XY= 0.9534 YY= -20.5785 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 115.8098 Eigenvalues: -20.5957 54.0027 115.8098 7 Br Isotropic = 2123.3857 Anisotropy = 1100.2793 XX= 1710.0661 YX= -37.1791 ZX= 0.0000 XY= -16.7201 YY= 2856.2720 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1803.8191 Eigenvalues: 1709.4328 1803.8191 2856.9053 8 Cl Isotropic = 663.7908 Anisotropy = 445.4415 XX= 852.2991 YX= 205.9271 ZX= 0.0000 XY= 183.7897 YY= 610.6471 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 528.4262 Eigenvalues: 502.1944 528.4262 960.7518 9 H Isotropic = 25.0554 Anisotropy = 7.2558 XX= 25.3869 YX= 1.7892 ZX= 0.0000 XY= 1.5495 YY= 29.2741 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.5051 Eigenvalues: 20.5051 24.7684 29.8926 10 F Isotropic = 236.3694 Anisotropy = 167.7365 XX= 119.9171 YX= -0.7469 ZX= 0.0000 XY= -0.3130 YY= 348.1925 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 240.9986 Eigenvalues: 119.9159 240.9986 348.1938 11 H Isotropic = 25.1979 Anisotropy = 4.1659 XX= 26.3538 YX= -0.5542 ZX= 0.0000 XY= -1.2442 YY= 27.4765 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7634 Eigenvalues: 21.7634 25.8551 27.9752 12 H Isotropic = 24.5978 Anisotropy = 8.7802 XX= 26.4147 YX= 2.9336 ZX= 0.0000 XY= 3.7877 YY= 27.6533 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.7254 Eigenvalues: 19.7254 23.6168 30.4513 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.92751-101.56810 -61.88911 -56.41039 -56.40605 Alpha occ. eigenvalues -- -56.40604 -24.70556 -10.30988 -10.29040 -10.27858 Alpha occ. eigenvalues -- -10.24040 -10.24036 -10.23589 -9.48388 -8.60023 Alpha occ. eigenvalues -- -7.24825 -7.23809 -7.23756 -6.55461 -6.54126 Alpha occ. eigenvalues -- -6.54068 -2.67021 -2.66650 -2.66606 -2.65540 Alpha occ. eigenvalues -- -2.65539 -1.17440 -0.91170 -0.85458 -0.81763 Alpha occ. eigenvalues -- -0.76413 -0.73351 -0.64085 -0.61287 -0.53436 Alpha occ. eigenvalues -- -0.50694 -0.49339 -0.46366 -0.45580 -0.44010 Alpha occ. eigenvalues -- -0.41402 -0.40731 -0.39614 -0.37600 -0.34830 Alpha occ. eigenvalues -- -0.33572 -0.32293 -0.29425 -0.27299 -0.25426 Alpha virt. eigenvalues -- -0.04424 -0.03876 -0.02695 0.02191 0.05870 Alpha virt. eigenvalues -- 0.10799 0.11991 0.13626 0.15446 0.21816 Alpha virt. eigenvalues -- 0.22744 0.24550 0.28018 0.29266 0.36291 Alpha virt. eigenvalues -- 0.38534 0.39448 0.41256 0.42114 0.43232 Alpha virt. eigenvalues -- 0.44947 0.46198 0.47303 0.48817 0.49951 Alpha virt. eigenvalues -- 0.50303 0.51294 0.51340 0.54335 0.55219 Alpha virt. eigenvalues -- 0.56998 0.58164 0.60515 0.61069 0.63480 Alpha virt. eigenvalues -- 0.67695 0.68394 0.72818 0.73964 0.76983 Alpha virt. eigenvalues -- 0.80886 0.82627 0.84148 0.85638 0.85703 Alpha virt. eigenvalues -- 0.87853 0.88481 0.92585 0.93956 0.95170 Alpha virt. eigenvalues -- 0.96969 1.03535 1.07695 1.10780 1.12285 Alpha virt. eigenvalues -- 1.19876 1.20571 1.20732 1.21980 1.34128 Alpha virt. eigenvalues -- 1.37829 1.39846 1.39908 1.42642 1.43257 Alpha virt. eigenvalues -- 1.44379 1.51155 1.52669 1.56060 1.64914 Alpha virt. eigenvalues -- 1.69994 1.73178 1.79900 1.84185 1.86308 Alpha virt. eigenvalues -- 1.89631 1.91219 1.92410 1.93285 1.98756 Alpha virt. eigenvalues -- 2.04145 2.05332 2.08391 2.10196 2.16932 Alpha virt. eigenvalues -- 2.22827 2.23212 2.23465 2.36660 2.38505 Alpha virt. eigenvalues -- 2.51214 2.55155 2.56626 2.63368 2.64870 Alpha virt. eigenvalues -- 2.69116 2.76986 3.00102 3.00302 3.25201 Alpha virt. eigenvalues -- 3.98096 4.05080 4.06869 4.22560 4.26519 Alpha virt. eigenvalues -- 4.32593 4.49914 4.90588 8.60467 73.04440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996091 0.449034 -0.006809 -0.030994 -0.041415 0.502171 2 C 0.449034 5.096829 0.459281 -0.073469 -0.027949 -0.023519 3 C -0.006809 0.459281 4.572960 0.445952 -0.004996 -0.026176 4 C -0.030994 -0.073469 0.445952 5.176703 0.431438 -0.038632 5 C -0.041415 -0.027949 -0.004996 0.431438 5.118457 0.453010 6 C 0.502171 -0.023519 -0.026176 -0.038632 0.453010 4.873054 7 Br -0.058196 0.004451 0.000191 0.004424 -0.065847 0.289853 8 Cl 0.004010 0.000081 0.002647 -0.063579 0.261902 -0.071094 9 H 0.000090 0.005050 -0.029472 0.354019 -0.038079 0.003496 10 F 0.001928 -0.033026 0.266712 -0.032060 0.002043 -0.000050 11 H -0.037417 0.354142 -0.032563 0.005300 0.000144 0.003712 12 H 0.363313 -0.035411 0.002871 0.000085 0.004670 -0.036547 7 8 9 10 11 12 1 C -0.058196 0.004010 0.000090 0.001928 -0.037417 0.363313 2 C 0.004451 0.000081 0.005050 -0.033026 0.354142 -0.035411 3 C 0.000191 0.002647 -0.029472 0.266712 -0.032563 0.002871 4 C 0.004424 -0.063579 0.354019 -0.032060 0.005300 0.000085 5 C -0.065847 0.261902 -0.038079 0.002043 0.000144 0.004670 6 C 0.289853 -0.071094 0.003496 -0.000050 0.003712 -0.036547 7 Br 34.907183 -0.003628 -0.000092 0.000000 -0.000100 -0.001205 8 Cl -0.003628 16.834808 -0.000786 -0.000011 0.000007 -0.000109 9 H -0.000092 -0.000786 0.519916 -0.001049 -0.000122 0.000007 10 F 0.000000 -0.000011 -0.001049 9.122574 -0.000898 -0.000009 11 H -0.000100 0.000007 -0.000122 -0.000898 0.540358 -0.004886 12 H -0.001205 -0.000109 0.000007 -0.000009 -0.004886 0.529385 Mulliken charges: 1 1 C -0.141806 2 C -0.175494 3 C 0.349403 4 C -0.179188 5 C -0.093378 6 C 0.070721 7 Br -0.077035 8 Cl 0.035752 9 H 0.187021 10 F -0.326154 11 H 0.172324 12 H 0.177835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036028 2 C -0.003170 3 C 0.349403 4 C 0.007833 5 C -0.093378 6 C 0.070721 7 Br -0.077035 8 Cl 0.035752 10 F -0.326154 Electronic spatial extent (au): = 2207.8867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2629 Y= -0.0371 Z= 0.0000 Tot= 1.2635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4068 YY= -74.0515 ZZ= -71.2864 XY= -0.4751 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1748 YY= -4.4699 ZZ= -1.7049 XY= -0.4751 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8197 YYY= -86.3832 ZZZ= 0.0000 XYY= -2.3681 XXY= -5.3190 XXZ= 0.0000 XZZ= 1.2906 YZZ= -15.6777 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.2670 YYYY= -1677.1583 ZZZZ= -73.8392 XXXY= -39.5303 XXXZ= 0.0000 YYYX= -82.8418 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -362.1242 XXZZ= -150.4175 YYZZ= -277.5100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.1141 N-N= 7.173512687759D+02 E-N=-9.432352879033D+03 KE= 3.341403573878D+03 Symmetry A' KE= 2.905651195336D+03 Symmetry A" KE= 4.357523785416D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H3Br1Cl1F1\AVANAARTSEN\26-Ja n-2019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C6H3FClBr\\0,1\C\C, 1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0.00000085,0\C,4,1.4245 ,3,120.,2,0.,0\C,1,1.4245,2,120.,3,-0.00000085,0\Br,6,1.91,1,120.,2,18 0.,0\Cl,5,1.76,4,120.,3,180.,0\H,4,1.09,3,120.,2,-180.,0\F,3,1.49,2,12 0.,1,-179.9999991,0\H,2,1.09,1,120.,6,-180.,0\H,1,1.09,2,120.,3,180.,0 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-3362.1566671\RMSD=3.244e-09\ Dipole=-0.4968709,0.,-0.0146141\Quadrupole=4.5907879,-1.267518,-3.3232 7,0.,0.3532053,0.\PG=CS [SG(C6H3Br1Cl1F1)]\\@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 22.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 16:08:06 2019.