Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324290/Gau-23345.inp" -scrdir="/scratch/webmo-13362/324290/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23346. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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; ----------------------- 1-Bromo-4-chlorobenzene ----------------------- 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 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 Cl 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 1.09 B8 1.09 B9 1.76 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 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 17 0 1.233653 0.000000 3.896750 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 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 Cl 4.087366 2.762955 1.760000 2.762955 4.087366 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 H 2.184034 3.009485 0.000000 9 H 3.454536 5.081949 2.514500 0.000000 10 Cl 4.609000 6.519000 4.946835 2.907976 0.000000 11 H 3.454536 5.081949 5.029000 4.355242 2.907976 12 H 2.184034 3.009485 4.355242 5.029000 4.946835 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.233653 0.032130 2 6 0 0.000000 -1.233653 -1.392370 3 6 0 0.000000 0.000000 -2.104620 4 6 0 0.000000 1.233653 -1.392370 5 6 0 0.000000 1.233653 0.032130 6 6 0 0.000000 0.000000 0.744380 7 35 0 0.000000 0.000000 2.654380 8 1 0 0.000000 2.177621 0.577130 9 1 0 0.000000 2.177621 -1.937370 10 17 0 0.000000 0.000000 -3.864620 11 1 0 0.000000 -2.177621 -1.937370 12 1 0 0.000000 -2.177621 0.577130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 0.4246154 0.3940971 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 42 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 147 basis functions, 319 primitive gaussians, 147 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 577.7038381914 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 147 RedAO= T EigKep= 6.93D-04 NBF= 68 13 24 42 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 68 13 24 42 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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A1) (A1) (B1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -3262.94346374 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 147 NOA= 46 NOB= 46 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19671169D+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= 1.55D-13 3.33D-08 XBig12= 7.77D+00 9.02D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.55D-13 3.33D-08 XBig12= 1.50D-02 5.49D-02. 3 vectors produced by pass 2 Test12= 1.55D-13 3.33D-08 XBig12= 6.86D-05 2.99D-03. 3 vectors produced by pass 3 Test12= 1.55D-13 3.33D-08 XBig12= 1.24D-07 1.37D-04. 3 vectors produced by pass 4 Test12= 1.55D-13 3.33D-08 XBig12= 3.31D-10 5.88D-06. 3 vectors produced by pass 5 Test12= 1.55D-13 3.33D-08 XBig12= 8.68D-13 5.57D-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 = 57.1605 Anisotropy = 142.7947 XX= 152.3570 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -11.4801 ZY= 37.7557 XZ= 0.0000 YZ= 38.8644 ZZ= 30.6048 Eigenvalues: -34.1463 53.2709 152.3570 2 C Isotropic = 60.0014 Anisotropy = 142.2964 XX= 154.8656 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -5.8472 ZY= -33.3680 XZ= 0.0000 YZ= -38.2703 ZZ= 30.9856 Eigenvalues: -27.7070 52.8454 154.8656 3 C Isotropic = 47.6056 Anisotropy = 113.9385 XX= 123.5646 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 54.8594 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -35.6073 Eigenvalues: -35.6073 54.8594 123.5646 4 C Isotropic = 60.0014 Anisotropy = 142.2964 XX= 154.8656 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -5.8472 ZY= 33.3680 XZ= 0.0000 YZ= 38.2703 ZZ= 30.9856 Eigenvalues: -27.7070 52.8454 154.8656 5 C Isotropic = 57.1605 Anisotropy = 142.7947 XX= 152.3570 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -11.4801 ZY= -37.7557 XZ= 0.0000 YZ= -38.8644 ZZ= 30.6048 Eigenvalues: -34.1463 53.2709 152.3570 6 C Isotropic = 49.5018 Anisotropy = 115.1679 XX= 126.2804 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 54.0414 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -31.8164 Eigenvalues: -31.8164 54.0414 126.2804 7 Br Isotropic = 2171.9527 Anisotropy = 1139.6107 XX= 1794.2014 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 1789.9635 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 2931.6932 Eigenvalues: 1789.9635 1794.2014 2931.6932 8 H Isotropic = 24.8167 Anisotropy = 8.5589 XX= 20.3475 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.0498 ZY= -2.8746 XZ= 0.0000 YZ= -3.7730 ZZ= 28.0527 Eigenvalues: 20.3475 23.5798 30.5226 9 H Isotropic = 24.9172 Anisotropy = 6.9198 XX= 20.9353 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.0146 ZY= 1.9566 XZ= 0.0000 YZ= 2.9739 ZZ= 27.8019 Eigenvalues: 20.9353 24.2861 29.5304 10 Cl Isotropic = 719.9994 Anisotropy = 442.7089 XX= 599.6904 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 545.1691 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1015.1387 Eigenvalues: 545.1691 599.6904 1015.1387 11 H Isotropic = 24.9172 Anisotropy = 6.9198 XX= 20.9353 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.0146 ZY= -1.9566 XZ= 0.0000 YZ= -2.9739 ZZ= 27.8019 Eigenvalues: 20.9353 24.2861 29.5304 12 H Isotropic = 24.8167 Anisotropy = 8.5589 XX= 20.3475 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.0498 ZY= 2.8746 XZ= 0.0000 YZ= 3.7730 ZZ= 28.0527 Eigenvalues: 20.3475 23.5798 30.5226 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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.92047-101.55908 -61.88228 -56.40363 -56.39945 Alpha occ. eigenvalues -- -56.39939 -10.27185 -10.26539 -10.22623 -10.22623 Alpha occ. eigenvalues -- -10.22576 -10.22576 -9.47513 -8.59374 -7.23921 Alpha occ. eigenvalues -- -7.22937 -7.22905 -6.54786 -6.53489 -6.53460 Alpha occ. eigenvalues -- -2.66354 -2.65985 -2.65964 -2.64928 -2.64928 Alpha occ. eigenvalues -- -0.89477 -0.85445 -0.79514 -0.76577 -0.71575 Alpha occ. eigenvalues -- -0.63290 -0.60049 -0.51788 -0.48113 -0.48006 Alpha occ. eigenvalues -- -0.44443 -0.43269 -0.40271 -0.38123 -0.37492 Alpha occ. eigenvalues -- -0.35709 -0.32173 -0.30524 -0.29512 -0.27207 Alpha occ. eigenvalues -- -0.24270 Alpha virt. eigenvalues -- -0.03209 -0.03154 -0.00460 0.02290 0.11572 Alpha virt. eigenvalues -- 0.12059 0.12652 0.15004 0.16807 0.22259 Alpha virt. eigenvalues -- 0.24297 0.25481 0.26032 0.29607 0.38216 Alpha virt. eigenvalues -- 0.38831 0.39951 0.41720 0.43347 0.43778 Alpha virt. eigenvalues -- 0.45608 0.45723 0.47280 0.47470 0.48311 Alpha virt. eigenvalues -- 0.51504 0.52771 0.53484 0.54653 0.56295 Alpha virt. eigenvalues -- 0.58144 0.58201 0.59392 0.62275 0.64645 Alpha virt. eigenvalues -- 0.68217 0.71527 0.73309 0.75824 0.77452 Alpha virt. eigenvalues -- 0.80993 0.82437 0.83790 0.85987 0.86382 Alpha virt. eigenvalues -- 0.86391 0.90615 0.90658 0.91647 0.96497 Alpha virt. eigenvalues -- 0.97503 1.02804 1.07373 1.09281 1.11522 Alpha virt. eigenvalues -- 1.21146 1.22201 1.22542 1.32832 1.38858 Alpha virt. eigenvalues -- 1.40611 1.40805 1.43762 1.48142 1.51840 Alpha virt. eigenvalues -- 1.55320 1.56193 1.72600 1.75478 1.78550 Alpha virt. eigenvalues -- 1.87035 1.93475 1.95420 1.99822 2.01441 Alpha virt. eigenvalues -- 2.06953 2.09635 2.10104 2.10379 2.23676 Alpha virt. eigenvalues -- 2.24999 2.25362 2.45045 2.54292 2.56407 Alpha virt. eigenvalues -- 2.57352 2.66714 2.67314 2.67759 2.74675 Alpha virt. eigenvalues -- 2.96736 3.24684 4.00293 4.04982 4.07905 Alpha virt. eigenvalues -- 4.23181 4.29466 4.33697 4.60628 8.59605 Alpha virt. eigenvalues -- 72.77209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957284 0.497638 -0.029001 -0.032853 -0.041587 0.514213 2 C 0.497638 4.944237 0.515337 -0.037920 -0.032853 -0.024467 3 C -0.029001 0.515337 4.955553 0.515337 -0.029001 -0.029130 4 C -0.032853 -0.037920 0.515337 4.944237 0.497638 -0.024467 5 C -0.041587 -0.032853 -0.029001 0.497638 4.957284 0.514213 6 C 0.514213 -0.024467 -0.029130 -0.024467 0.514213 4.784828 7 Br -0.056050 0.004526 0.000221 0.004526 -0.056050 0.262755 8 H 0.004550 0.000228 0.003888 -0.038075 0.360450 -0.039471 9 H 0.000422 0.003780 -0.039337 0.360656 -0.033853 0.003382 10 Cl 0.003520 -0.062509 0.239259 -0.062509 0.003520 0.000441 11 H -0.033853 0.360656 -0.039337 0.003780 0.000422 0.003382 12 H 0.360450 -0.038075 0.003888 0.000228 0.004550 -0.039471 7 8 9 10 11 12 1 C -0.056050 0.004550 0.000422 0.003520 -0.033853 0.360450 2 C 0.004526 0.000228 0.003780 -0.062509 0.360656 -0.038075 3 C 0.000221 0.003888 -0.039337 0.239259 -0.039337 0.003888 4 C 0.004526 -0.038075 0.360656 -0.062509 0.003780 0.000228 5 C -0.056050 0.360450 -0.033853 0.003520 0.000422 0.004550 6 C 0.262755 -0.039471 0.003382 0.000441 0.003382 -0.039471 7 Br 34.953656 -0.001454 -0.000107 0.000004 -0.000107 -0.001454 8 H -0.001454 0.549970 -0.004885 -0.000117 0.000010 -0.000142 9 H -0.000107 -0.004885 0.543537 0.000411 -0.000150 0.000010 10 Cl 0.000004 -0.000117 0.000411 16.885080 0.000411 -0.000117 11 H -0.000107 0.000010 -0.000150 0.000411 0.543537 -0.004885 12 H -0.001454 -0.000142 0.000010 -0.000117 -0.004885 0.549970 Mulliken charges: 1 1 C -0.144733 2 C -0.130577 3 C -0.067679 4 C -0.130577 5 C -0.144733 6 C 0.073793 7 Br -0.110466 8 H 0.165047 9 H 0.166135 10 Cl -0.007394 11 H 0.166135 12 H 0.165047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020314 2 C 0.035559 3 C -0.067679 4 C 0.035559 5 C 0.020314 6 C 0.073793 7 Br -0.110466 10 Cl -0.007394 Electronic spatial extent (au): = 2349.9351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1721 Tot= 0.1721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8795 YY= -57.9569 ZZ= -69.6718 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7100 YY= 7.2125 ZZ= -4.5024 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 89.8711 XYY= 0.0000 XXY= 0.0000 XXZ= 25.1728 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.3006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.9586 YYYY= -291.8534 ZZZZ= -2238.8626 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.4036 XXZZ= -401.1564 YYZZ= -423.0928 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.777038381914D+02 E-N=-8.916632676965D+03 KE= 3.243086342137D+03 Symmetry A1 KE= 2.355977385707D+03 Symmetry A2 KE= 4.505034038202D+01 Symmetry B1 KE= 3.842492786352D+02 Symmetry B2 KE= 4.578093374128D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H4Br1Cl1\AVANAARTSEN\26-Jan- 2019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\1-Bromo-4-chlorobenze ne\\0,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0.,0\C,4,1. 4245,3,120.,2,-0.00000085,0\C,1,1.4245,2,120.,3,0.,0\Br,6,1.91,1,120., 2,-180.,0\H,5,1.09,4,120.,3,-179.9999988,0\H,4,1.09,3,120.,2,-180.,0\C l,3,1.76,2,120.,1,180.,0\H,2,1.09,1,120.,6,-179.9999988,0\H,1,1.09,2,1 20.,3,-180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-3262.9434637\RM SD=2.419e-09\Dipole=0.,0.,-0.0677038\Quadrupole=5.3622892,-2.014853,-3 .3474363,0.,0.,0.\PG=C02V [C2(Cl1C1C1Br1),SGV(C4H4)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 47.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:19:27 2019.