Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124264/Gau-10188.inp" -scrdir="/scratch/webmo-13362/124264/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10189. 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 14-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; ----------------------- 21. 4-bromobenzaldehyde ----------------------- 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 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Br 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39105 B2 1.38597 B3 1.38709 B4 1.38994 B5 1.38271 B6 1.08322 B7 1.48154 B8 1.20194 B9 1.10742 B10 1.08476 B11 1.08127 B12 1.89416 B13 1.08157 A1 121.69172 A2 118.69781 A3 120.45615 A4 119.00733 A5 121.06217 A6 120.32624 A7 124.09004 A8 115.09437 A9 119.78069 A10 121.11273 A11 119.11318 A12 120.01963 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 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 1.391046 3 6 0 1.179302 0.000000 2.119163 4 6 0 2.385249 0.000000 1.433799 5 6 0 2.405763 0.000000 0.044012 6 6 0 1.209261 0.000000 -0.670506 7 1 0 1.248101 0.000000 -1.753031 8 6 0 3.703679 0.000000 -0.670387 9 8 0 3.813883 0.000000 -1.867262 10 1 0 4.598735 0.000000 -0.018266 11 1 0 3.318691 0.000000 1.986415 12 1 0 1.150955 0.000000 3.200065 13 35 0 -1.654854 0.000000 2.312625 14 1 0 -0.936482 0.000000 -0.541106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391046 0.000000 3 C 2.425202 1.385968 0.000000 4 C 2.783018 2.385632 1.387094 0.000000 5 C 2.406166 2.757208 2.410489 1.389938 0.000000 6 C 1.382711 2.390044 2.789830 2.410611 1.393612 7 H 2.151947 3.382748 3.872806 3.383636 2.137650 8 C 3.763862 4.238720 3.762189 2.483114 1.481537 9 O 4.246454 5.016202 4.778347 3.596943 2.373978 10 H 4.598771 4.809836 4.032508 2.647265 2.193856 11 H 3.867758 3.371672 2.143503 1.084758 2.146245 12 H 3.400752 2.144119 1.081273 2.154803 3.396353 13 Br 2.843726 1.894162 2.840752 4.134582 4.651367 14 H 1.081570 2.147140 3.399055 3.864472 3.393076 6 7 8 9 10 6 C 0.000000 7 H 1.083222 0.000000 8 C 2.494418 2.683651 0.000000 9 O 2.866406 2.568324 1.201938 0.000000 10 H 3.451659 3.773083 1.107423 2.008676 0.000000 11 H 3.392481 4.274436 2.684550 3.885363 2.378499 12 H 3.871010 4.954049 4.636463 5.724420 4.716443 13 Br 4.135484 4.995669 6.132881 6.883207 6.673861 14 H 2.149641 2.498232 4.641961 4.932004 5.559855 11 12 13 14 11 H 0.000000 12 H 2.484356 0.000000 13 Br 4.984231 2.942807 0.000000 14 H 4.949228 4.284128 2.942760 0.000000 Stoichiometry C7H5BrO Framework group CS[SG(C7H5BrO)] Deg. of freedom 25 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 -1.124368 -0.169223 0.000000 2 6 0 0.000000 0.649804 0.000000 3 6 0 1.282885 0.125291 0.000000 4 6 0 1.438955 -1.252995 0.000000 5 6 0 0.327684 -2.087863 0.000000 6 6 0 -0.954337 -1.541440 0.000000 7 1 0 -1.806462 -2.210209 0.000000 8 6 0 0.514437 -3.557582 0.000000 9 8 0 -0.388098 -4.351362 0.000000 10 1 0 1.568535 -3.897087 0.000000 11 1 0 2.435226 -1.682114 0.000000 12 1 0 2.139876 0.784623 0.000000 13 35 0 -0.229451 2.530017 0.000000 14 1 0 -2.113125 0.269130 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0735466 0.4648701 0.4258510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 214 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 299 basis functions, 476 primitive gaussians, 319 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 588.8291972173 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 299 RedAO= T EigKep= 3.63D-06 NBF= 214 85 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 214 85 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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") 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') 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(RM062X) = -2919.09587414 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 299 NBasis= 299 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 299 NOA= 45 NOB= 45 NVA= 254 NVB= 254 **** Warning!!: The largest alpha MO coefficient is 0.19387912D+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= 14 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= 3.81D-13 3.33D-08 XBig12= 1.24D+02 6.51D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.81D-13 3.33D-08 XBig12= 1.05D+00 3.02D-01. 3 vectors produced by pass 2 Test12= 3.81D-13 3.33D-08 XBig12= 9.73D-03 4.25D-02. 3 vectors produced by pass 3 Test12= 3.81D-13 3.33D-08 XBig12= 2.58D-04 5.75D-03. 3 vectors produced by pass 4 Test12= 3.81D-13 3.33D-08 XBig12= 2.43D-06 5.58D-04. 3 vectors produced by pass 5 Test12= 3.81D-13 3.33D-08 XBig12= 2.75D-08 5.26D-05. 3 vectors produced by pass 6 Test12= 3.81D-13 3.33D-08 XBig12= 4.52D-10 5.80D-06. 3 vectors produced by pass 7 Test12= 3.81D-13 3.33D-08 XBig12= 4.63D-12 6.34D-07. 3 vectors produced by pass 8 Test12= 3.81D-13 3.33D-08 XBig12= 4.72D-14 6.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 34.7233 Anisotropy = 183.2657 XX= -67.0286 YX= 39.1361 ZX= 0.0000 XY= 34.2352 YY= 14.2981 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 156.9004 Eigenvalues: -81.1315 28.4010 156.9004 2 C Isotropic = 21.3785 Anisotropy = 159.8089 XX= 28.3297 YX= 12.7982 ZX= 0.0000 XY= 14.7265 YY= -92.1120 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 127.9178 Eigenvalues: -93.6646 29.8823 127.9178 3 C Isotropic = 36.0160 Anisotropy = 182.6464 XX= -40.8591 YX= -55.9721 ZX= 0.0000 XY= -49.8364 YY= -8.8731 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.7803 Eigenvalues: -80.1349 30.4027 157.7803 4 C Isotropic = 33.4114 Anisotropy = 211.8336 XX= -64.1213 YX= 24.3804 ZX= 0.0000 XY= 44.8364 YY= -10.2783 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.6338 Eigenvalues: -81.0462 6.6466 174.6338 5 C Isotropic = 31.8539 Anisotropy = 208.9426 XX= -5.4705 YX= 5.0799 ZX= 0.0000 XY= 2.7795 YY= -70.1169 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.1489 Eigenvalues: -70.3549 -5.2325 171.1489 6 C Isotropic = 40.6064 Anisotropy = 223.0371 XX= -52.5904 YX= -33.7136 ZX= 0.0000 XY= -45.7435 YY= -14.8882 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 189.2978 Eigenvalues: -77.7134 10.2348 189.2978 7 H Isotropic = 23.0960 Anisotropy = 6.8262 XX= 22.9451 YX= -1.9611 ZX= 0.0000 XY= -2.2575 YY= 26.7005 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.6423 Eigenvalues: 19.6423 21.9988 27.6468 8 C Isotropic = -23.9216 Anisotropy = 163.4061 XX= -80.9936 YX= 45.5981 ZX= 0.0000 XY= 42.6916 YY= -75.7869 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 85.0158 Eigenvalues: -122.6118 -34.1687 85.0158 9 O Isotropic = -427.7948 Anisotropy = 1227.6963 XX= -831.2417 YX= -281.2683 ZX= 0.0000 XY= -377.3371 YY= -842.8120 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 390.6694 Eigenvalues: -1166.3804 -507.6733 390.6694 10 H Isotropic = 21.1999 Anisotropy = 3.1338 XX= 20.8707 YX= -1.8443 ZX= 0.0000 XY= 2.1365 YY= 23.2803 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.4487 Eigenvalues: 19.4487 20.8619 23.2892 11 H Isotropic = 23.7283 Anisotropy = 5.2354 XX= 22.4245 YX= 0.6440 ZX= 0.0000 XY= 1.7447 YY= 26.9210 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.8394 Eigenvalues: 21.8394 22.1269 27.2185 12 H Isotropic = 23.6768 Anisotropy = 10.6608 XX= 25.3860 YX= -4.6394 ZX= 0.0000 XY= -5.2311 YY= 26.2719 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3726 Eigenvalues: 19.3726 20.8739 30.7840 13 Br Isotropic = 1943.2716 Anisotropy = 1328.4537 XX= 1597.3625 YX= -138.0035 ZX= 0.0000 XY= -148.5299 YY= 2812.2410 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1420.2112 Eigenvalues: 1420.2112 1580.6961 2828.9073 14 H Isotropic = 23.8886 Anisotropy = 10.5135 XX= 23.1358 YX= 3.9127 ZX= 0.0000 XY= 4.5329 YY= 28.6002 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.9299 Eigenvalues: 19.9299 20.8384 30.8976 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.33883 -63.33186 -57.15878 -57.15620 -57.15611 Alpha occ. eigenvalues -- -19.63570 -10.64139 -10.62643 -10.57913 -10.57555 Alpha occ. eigenvalues -- -10.57461 -10.57323 -10.57166 -9.02664 -6.85432 Alpha occ. eigenvalues -- -6.84435 -6.84409 -2.88557 -2.88203 -2.88175 Alpha occ. eigenvalues -- -2.87291 -2.87290 -1.18874 -1.00792 -0.92829 Alpha occ. eigenvalues -- -0.88106 -0.85151 -0.74406 -0.72726 -0.67557 Alpha occ. eigenvalues -- -0.61302 -0.57433 -0.55381 -0.53150 -0.52172 Alpha occ. eigenvalues -- -0.51987 -0.50344 -0.46819 -0.44218 -0.43836 Alpha occ. eigenvalues -- -0.39233 -0.36436 -0.34653 -0.34153 -0.31546 Alpha virt. eigenvalues -- -0.04882 -0.01109 0.00054 0.01124 0.01718 Alpha virt. eigenvalues -- 0.02680 0.02992 0.04354 0.04441 0.05354 Alpha virt. eigenvalues -- 0.05398 0.06869 0.07003 0.07771 0.08526 Alpha virt. eigenvalues -- 0.09009 0.10139 0.10224 0.11645 0.13050 Alpha virt. eigenvalues -- 0.13995 0.14303 0.14369 0.14826 0.15604 Alpha virt. eigenvalues -- 0.16771 0.17295 0.17782 0.18333 0.19471 Alpha virt. eigenvalues -- 0.20495 0.20555 0.21722 0.21883 0.22504 Alpha virt. eigenvalues -- 0.22994 0.23587 0.24097 0.25811 0.26428 Alpha virt. eigenvalues -- 0.27034 0.27672 0.28291 0.30009 0.31116 Alpha virt. eigenvalues -- 0.31630 0.32583 0.34057 0.34861 0.36216 Alpha virt. eigenvalues -- 0.37923 0.38239 0.40697 0.41370 0.42228 Alpha virt. eigenvalues -- 0.43646 0.46211 0.49200 0.49499 0.51097 Alpha virt. eigenvalues -- 0.52098 0.53035 0.53615 0.53695 0.54253 Alpha virt. eigenvalues -- 0.54813 0.56741 0.59066 0.59613 0.60791 Alpha virt. eigenvalues -- 0.62113 0.62342 0.63796 0.65464 0.65765 Alpha virt. eigenvalues -- 0.66980 0.68437 0.68830 0.68840 0.70913 Alpha virt. eigenvalues -- 0.72093 0.73006 0.75538 0.77619 0.78773 Alpha virt. eigenvalues -- 0.79287 0.79975 0.82000 0.82128 0.82537 Alpha virt. eigenvalues -- 0.84461 0.84616 0.84957 0.86790 0.90244 Alpha virt. eigenvalues -- 0.91279 0.93038 0.94137 0.94243 0.97669 Alpha virt. eigenvalues -- 1.02202 1.04037 1.06409 1.07358 1.09494 Alpha virt. eigenvalues -- 1.11563 1.14938 1.17243 1.17345 1.20196 Alpha virt. eigenvalues -- 1.20335 1.22987 1.25354 1.27326 1.29532 Alpha virt. eigenvalues -- 1.30291 1.32449 1.32871 1.34499 1.34978 Alpha virt. eigenvalues -- 1.36589 1.40549 1.47384 1.49634 1.51536 Alpha virt. eigenvalues -- 1.52002 1.53373 1.56247 1.59582 1.63012 Alpha virt. eigenvalues -- 1.63649 1.67664 1.74233 1.76297 1.77840 Alpha virt. eigenvalues -- 1.79370 1.79818 1.80736 1.86462 1.88085 Alpha virt. eigenvalues -- 1.90969 1.94116 1.95122 1.99053 2.01921 Alpha virt. eigenvalues -- 2.03845 2.09739 2.12396 2.13981 2.17237 Alpha virt. eigenvalues -- 2.19520 2.28378 2.30046 2.35981 2.38866 Alpha virt. eigenvalues -- 2.46326 2.50170 2.52020 2.58876 2.62990 Alpha virt. eigenvalues -- 2.68053 2.71210 2.73909 2.74920 2.76193 Alpha virt. eigenvalues -- 2.78151 2.78880 2.84330 2.88846 2.89297 Alpha virt. eigenvalues -- 2.92438 2.95327 2.96780 2.99562 3.07353 Alpha virt. eigenvalues -- 3.09715 3.12089 3.12809 3.15366 3.15689 Alpha virt. eigenvalues -- 3.16668 3.26414 3.27482 3.29344 3.31620 Alpha virt. eigenvalues -- 3.32059 3.35367 3.37283 3.38384 3.40849 Alpha virt. eigenvalues -- 3.44800 3.45256 3.46208 3.47712 3.55203 Alpha virt. eigenvalues -- 3.55762 3.56077 3.56862 3.58762 3.59293 Alpha virt. eigenvalues -- 3.60016 3.60409 3.63457 3.66032 3.73758 Alpha virt. eigenvalues -- 3.74541 3.77611 3.83001 3.85271 3.88240 Alpha virt. eigenvalues -- 3.91039 3.94675 3.96528 3.97511 4.03297 Alpha virt. eigenvalues -- 4.05800 4.10552 4.17936 4.43703 4.49327 Alpha virt. eigenvalues -- 4.64218 4.78969 4.86776 5.14191 5.25864 Alpha virt. eigenvalues -- 5.35516 6.13686 6.32469 6.37226 6.37530 Alpha virt. eigenvalues -- 6.53794 6.55331 6.79665 6.86089 7.00142 Alpha virt. eigenvalues -- 7.11020 7.19555 7.23178 7.64062 7.76551 Alpha virt. eigenvalues -- 7.92940 23.71006 24.02671 24.06960 24.10730 Alpha virt. eigenvalues -- 24.15759 24.20527 24.24245 48.51886 50.09789 Alpha virt. eigenvalues -- 290.79256 290.92864 291.129751021.12197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.381049 -0.155961 -0.961079 -0.432233 -0.130763 -1.190225 2 C -0.155961 6.718665 -0.176077 0.221237 -0.787516 0.160765 3 C -0.961079 -0.176077 8.231580 -0.795379 0.058867 -0.733949 4 C -0.432233 0.221237 -0.795379 7.715871 -0.326419 -0.371321 5 C -0.130763 -0.787516 0.058867 -0.326419 7.111802 0.536140 6 C -1.190225 0.160765 -0.733949 -0.371321 0.536140 7.770558 7 H -0.026277 0.002671 -0.002489 0.012746 0.015319 0.351653 8 C 0.271340 -0.161176 0.154333 0.155586 -0.973671 -0.202088 9 O 0.073991 -0.016068 0.029297 0.004643 0.016550 -0.210188 10 H 0.001160 0.003316 0.051621 0.152162 -0.196705 -0.104994 11 H 0.008306 -0.002093 0.044493 0.307828 -0.012771 -0.013049 12 H -0.009138 -0.009649 0.375031 -0.001823 0.002184 -0.005438 13 Br 0.220990 -0.507066 0.217870 0.049584 0.065549 0.045098 14 H 0.388308 -0.027659 -0.009654 -0.005108 0.016119 -0.011705 7 8 9 10 11 12 1 C -0.026277 0.271340 0.073991 0.001160 0.008306 -0.009138 2 C 0.002671 -0.161176 -0.016068 0.003316 -0.002093 -0.009649 3 C -0.002489 0.154333 0.029297 0.051621 0.044493 0.375031 4 C 0.012746 0.155586 0.004643 0.152162 0.307828 -0.001823 5 C 0.015319 -0.973671 0.016550 -0.196705 -0.012771 0.002184 6 C 0.351653 -0.202088 -0.210188 -0.104994 -0.013049 -0.005438 7 H 0.482576 -0.005135 0.004774 0.000148 -0.000224 0.000028 8 C -0.005135 5.938799 0.408396 0.433025 0.005739 -0.002154 9 O 0.004774 0.408396 8.112559 -0.056819 0.000624 0.000000 10 H 0.000148 0.433025 -0.056819 0.591236 0.006074 0.000063 11 H -0.000224 0.005739 0.000624 0.006074 0.516063 -0.003602 12 H 0.000028 -0.002154 0.000000 0.000063 -0.003602 0.502467 13 Br -0.000055 -0.000330 0.000022 0.000072 -0.000118 -0.006684 14 H -0.003338 -0.001857 0.000166 0.000030 0.000040 0.000075 13 14 1 C 0.220990 0.388308 2 C -0.507066 -0.027659 3 C 0.217870 -0.009654 4 C 0.049584 -0.005108 5 C 0.065549 0.016119 6 C 0.045098 -0.011705 7 H -0.000055 -0.003338 8 C -0.000330 -0.001857 9 O 0.000022 0.000166 10 H 0.000072 0.000030 11 H -0.000118 0.000040 12 H -0.006684 0.000075 13 Br 34.990860 -0.006585 14 H -0.006585 0.501120 Mulliken charges: 1 1 C -0.439466 2 C 0.736613 3 C -0.484464 4 C -0.687372 5 C 0.605314 6 C -0.021258 7 H 0.167604 8 C -0.020807 9 O -0.367948 10 H 0.119612 11 H 0.142690 12 H 0.158640 13 Br -0.069207 14 H 0.160048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.279417 2 C 0.736613 3 C -0.325824 4 C -0.544682 5 C 0.605314 6 C 0.146346 8 C 0.098805 9 O -0.367948 13 Br -0.069207 Electronic spatial extent (au): = 2254.3140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6506 Y= 1.3067 Z= 0.0000 Tot= 2.1052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0154 YY= -78.9285 ZZ= -67.1248 XY= -6.0900 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6742 YY= -11.2390 ZZ= 0.5648 XY= -6.0900 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7123 YYY= 153.6461 ZZZ= 0.0000 XYY= 23.9130 XXY= 14.9802 XXZ= 0.0000 XZZ= -3.5954 YZZ= 22.4437 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.9733 YYYY= -2566.9539 ZZZZ= -76.2343 XXXY= 48.2185 XXXZ= 0.0000 YYYX= -65.7370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -400.7264 XXZZ= -79.0773 YYZZ= -378.0417 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.8632 N-N= 5.888291972173D+02 E-N=-8.134314785046D+03 KE= 2.915046120008D+03 Symmetry A' KE= 2.527796312283D+03 Symmetry A" KE= 3.872498077250D+02 1\1\GINC-COMPUTE-0-11\SP\RM062X\6-311+G(2d,p)\C7H5Br1O1\ZDANOVSKAIA\14 -May-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\21. 4-bromo benzaldehyde\\0,1\C\C,1,1.391046464\C,2,1.385968185,1,121.6917208\C,3, 1.387094249,2,118.6978093,1,0.,0\C,4,1.389938061,3,120.4561509,2,0.,0\ C,1,1.382711241,2,119.0073307,3,0.,0\H,6,1.08322158,1,121.0621683,2,18 0.,0\C,5,1.481536575,6,120.3262384,1,180.,0\O,8,1.201938482,5,124.0900 417,6,0.,0\H,8,1.107423243,5,115.0943697,6,180.,0\H,4,1.084757587,5,11 9.7806862,6,180.,0\H,3,1.081273444,4,121.1127329,5,180.,0\Br,2,1.89416 1858,1,119.113178,6,180.,0\H,1,1.081570043,2,120.0196257,3,180.,0\\Ver sion=EM64L-G09RevD.01\State=1-A'\HF=-2919.0958741\RMSD=7.021e-09\Dipol e=-0.0331835,0.,0.8275956\Quadrupole=1.6016038,0.4199165,-2.0215204,0. ,9.1419594,0.\PG=CS [SG(C7H5Br1O1)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 18 minutes 20.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 17:01:24 2017.