Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286359/Gau-11396.inp" -scrdir="/scratch/webmo-13362/286359/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11397. 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 8-Aug-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #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; ----------------------- C9H9O3Br R,R unobserved ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 O 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 1 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 Br 1 B21 2 A20 3 D19 0 Variables: B1 1.54844 B2 1.52822 B3 1.33993 B4 0.97717 B5 1.21471 B6 1.09192 B7 1.41381 B8 0.97509 B9 1.50415 B10 1.40158 B11 1.39254 B12 1.39774 B13 1.39443 B14 1.39903 B15 1.08714 B16 1.08656 B17 1.08659 B18 1.08659 B19 1.08653 B20 1.09108 B21 2.0054 A1 111.12738 A2 114.29177 A3 106.89775 A4 121.58616 A5 110.07598 A6 108.98276 A7 105.91252 A8 113.28036 A9 121.65686 A10 120.39154 A11 120.21389 A12 119.72521 A13 119.07437 A14 119.63843 A15 120.23883 A16 120.16611 A17 120.0876 A18 120.06936 A19 108.3213 A20 108.90274 D1 104.99919 D2 -178.93119 D3 -76.67728 D4 122.82564 D5 -118.76845 D6 83.95733 D7 178.94564 D8 69.4198 D9 -176.87534 D10 -0.15525 D11 -0.1278 D12 0.41116 D13 179.91393 D14 -179.71179 D15 179.82236 D16 179.50419 D17 178.20167 D18 55.20908 D19 -56.94143 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 1.548442 3 6 0 1.425495 0.000000 2.099278 4 8 0 1.825740 1.179688 2.592795 5 1 0 2.747304 1.062797 2.895971 6 8 0 2.104914 -1.006908 2.106190 7 1 0 -0.555949 0.861817 1.923263 8 8 0 -0.643424 -1.171912 2.008333 9 1 0 0.036871 -1.870447 2.001949 10 6 0 -1.381455 -0.025424 -0.594488 11 6 0 -2.243315 1.075798 -0.499988 12 6 0 -3.539697 1.001005 -1.002948 13 6 0 -3.991880 -0.173935 -1.610172 14 6 0 -3.138275 -1.271750 -1.713165 15 6 0 -1.839187 -1.196259 -1.208424 16 1 0 -1.177914 -2.055482 -1.287945 17 1 0 -3.479578 -2.187647 -2.187773 18 1 0 -5.002709 -0.229317 -2.004936 19 1 0 -4.197222 1.862702 -0.926747 20 1 0 -1.884600 1.999688 -0.054681 21 1 0 0.590995 -0.850618 -0.342976 22 35 0 1.034943 1.590112 -0.649676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548442 0.000000 3 C 2.537519 1.528219 0.000000 4 O 3.383427 2.411569 1.339933 0.000000 5 H 4.130843 3.239297 1.873883 0.977169 0.000000 6 O 3.143336 2.399085 1.214710 2.257416 2.306534 7 H 2.179621 1.091925 2.167909 2.494345 3.449352 8 O 2.412628 1.413814 2.379511 3.459536 4.156785 9 H 2.740024 1.924993 2.331591 3.585035 4.092632 10 C 1.504154 2.549748 3.890499 4.679441 5.514905 11 C 2.537675 3.222712 4.623169 5.112075 6.036471 12 C 3.812790 4.476724 5.939608 6.461363 7.398091 13 C 4.307901 5.093349 6.567969 7.303556 8.200696 14 C 3.794872 4.701511 6.081123 7.013722 7.831621 15 C 2.504782 3.523344 4.798965 5.790171 6.556316 16 H 2.696532 3.695616 4.740888 5.877789 6.529636 17 H 4.656137 5.554509 6.871997 7.895516 8.670864 18 H 5.394391 6.140536 7.630135 8.351775 9.260191 19 H 4.684570 5.216598 6.651423 7.009262 7.967399 20 H 2.748356 3.181269 4.426626 4.631215 5.571233 21 H 1.091081 2.156453 2.717452 3.776969 4.336081 22 Br 2.005403 2.903668 3.199645 3.362652 3.972637 6 7 8 9 10 6 O 0.000000 7 H 3.256653 0.000000 8 O 2.755025 2.037386 0.000000 9 H 2.243517 2.796944 0.975086 0.000000 10 C 4.517935 2.794231 2.938333 3.486723 0.000000 11 C 5.480595 2.960597 3.728743 4.487683 1.401579 12 C 6.749820 4.181487 4.709329 5.483291 2.424542 13 C 7.188608 5.036225 5.030079 5.670662 2.804993 14 C 6.492199 4.944100 4.481495 4.923623 2.427176 15 C 5.155428 3.961040 3.431904 3.778970 1.399032 16 H 4.837004 4.382845 3.454247 3.511886 2.154865 17 H 7.142745 5.894697 5.165539 5.479033 3.408208 18 H 8.247685 6.032826 5.999848 6.644231 3.891583 19 H 7.559781 4.731088 5.518429 6.359340 3.406459 20 H 5.442904 2.640516 3.981908 4.785365 2.155372 21 H 2.883538 3.063292 2.675009 2.616444 2.152849 22 Br 3.934989 3.111489 4.184579 4.472441 2.907229 11 12 13 14 15 11 C 0.000000 12 C 1.392540 0.000000 13 C 2.419053 1.397738 0.000000 14 C 2.789934 2.414738 1.394434 0.000000 15 C 2.414010 2.786023 2.416741 1.395741 0.000000 16 H 3.400128 3.873158 3.400361 2.153617 1.087138 17 H 3.876472 3.402194 2.156644 1.086558 2.152408 18 H 3.403300 2.158257 1.086592 2.155901 3.402541 19 H 2.149208 1.086586 2.158037 3.400678 3.872585 20 H 1.086530 2.153119 3.403647 3.876155 3.398127 21 H 3.430604 4.574569 4.802752 3.995275 2.602739 22 Br 3.321732 4.625925 5.413258 5.170784 4.041866 16 17 18 19 20 16 H 0.000000 17 H 2.474837 0.000000 18 H 4.298606 2.487652 0.000000 19 H 4.959723 4.302386 2.487538 0.000000 20 H 4.297063 4.962642 4.300530 2.475376 0.000000 21 H 2.339594 4.664813 5.868360 5.534430 3.786282 22 Br 4.312131 6.084250 6.449829 5.246582 3.007575 21 22 21 H 0.000000 22 Br 2.499663 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171080 0.124237 -0.435512 2 6 0 -0.954036 1.058951 0.518932 3 6 0 -2.448603 1.044907 0.200300 4 8 0 -3.191593 0.349800 1.072202 5 1 0 -4.115984 0.397521 0.759021 6 8 0 -2.901941 1.648429 -0.751418 7 1 0 -0.780350 0.766008 1.556389 8 8 0 -0.486683 2.382796 0.351939 9 1 0 -0.973781 2.743938 -0.411674 10 6 0 1.311267 0.120528 -0.180338 11 6 0 1.856808 -0.449035 0.978285 12 6 0 3.226663 -0.380690 1.219105 13 6 0 4.070842 0.254798 0.304125 14 6 0 3.536199 0.818654 -0.853748 15 6 0 2.163044 0.750198 -1.094275 16 1 0 1.749860 1.193822 -1.996686 17 1 0 4.185354 1.310555 -1.572941 18 1 0 5.139892 0.304296 0.492177 19 1 0 3.638010 -0.829109 2.119318 20 1 0 1.206585 -0.968925 1.676477 21 1 0 -0.392207 0.419379 -1.462377 22 35 0 -0.930350 -1.726885 -0.299507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9265536 0.4074992 0.3250072 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.8284707943 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75662460 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 228 NOA= 61 NOB= 61 NVA= 167 NVB= 167 **** Warning!!: The largest alpha MO coefficient is 0.19756815D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 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. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.40D-13 3.33D-08 XBig12= 2.65D+01 1.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.40D-13 3.33D-08 XBig12= 8.35D-02 9.69D-02. 3 vectors produced by pass 2 Test12= 3.40D-13 3.33D-08 XBig12= 2.05D-04 4.39D-03. 3 vectors produced by pass 3 Test12= 3.40D-13 3.33D-08 XBig12= 6.60D-07 2.16D-04. 3 vectors produced by pass 4 Test12= 3.40D-13 3.33D-08 XBig12= 2.34D-09 1.58D-05. 3 vectors produced by pass 5 Test12= 3.40D-13 3.33D-08 XBig12= 9.16D-12 6.26D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 122.6603 Anisotropy = 28.8055 XX= 129.0101 YX= 3.5872 ZX= -1.7049 XY= 5.3392 YY= 139.1201 ZY= -10.7170 XZ= -5.5323 YZ= -0.7637 ZZ= 99.8507 Eigenvalues: 98.7357 127.3812 141.8640 2 C Isotropic = 114.6759 Anisotropy = 29.4393 XX= 107.3018 YX= 7.8952 ZX= -7.6357 XY= 4.5774 YY= 132.1545 ZY= 3.8101 XZ= -8.8253 YZ= 8.7671 ZZ= 104.5713 Eigenvalues: 95.4671 114.2584 134.3021 3 C Isotropic = 22.7127 Anisotropy = 100.8532 XX= -37.4803 YX= -38.1321 ZX= 28.5707 XY= -49.3297 YY= 64.7495 ZY= 29.8072 XZ= 42.0480 YZ= 34.4508 ZZ= 40.8690 Eigenvalues: -71.4106 49.6006 89.9482 4 O Isotropic = 131.4981 Anisotropy = 157.5860 XX= 95.4873 YX= 22.5658 ZX= -62.2522 XY= 103.3103 YY= 171.0384 ZY= 22.3069 XZ= -149.4939 YZ= 6.1198 ZZ= 127.9686 Eigenvalues: -13.3932 171.3321 236.5555 5 H Isotropic = 26.1266 Anisotropy = 11.8176 XX= 33.7041 YX= 0.2015 ZX= -0.0744 XY= 2.3976 YY= 22.9667 ZY= 1.5510 XZ= -2.8578 YZ= 0.5372 ZZ= 21.7091 Eigenvalues: 20.8326 23.5423 34.0050 6 O Isotropic = -28.7155 Anisotropy = 512.7073 XX= -172.8924 YX= -49.8102 ZX= -37.2406 XY= -52.1621 YY= 105.4184 ZY= 276.1002 XZ= 8.2833 YZ= 238.6857 ZZ= -18.6724 Eigenvalues: -229.2369 -169.9989 313.0894 7 H Isotropic = 27.9833 Anisotropy = 3.1292 XX= 26.6333 YX= 0.9455 ZX= -0.9886 XY= -0.8080 YY= 27.7033 ZY= 0.1371 XZ= -1.4658 YZ= -0.5001 ZZ= 29.6132 Eigenvalues: 26.1929 27.6874 30.0694 8 O Isotropic = 267.3785 Anisotropy = 44.5976 XX= 265.1839 YX= -9.1337 ZX= 37.8401 XY= 1.6949 YY= 280.4371 ZY= -10.2440 XZ= 20.9762 YZ= -12.5251 ZZ= 256.5146 Eigenvalues: 230.3320 274.6934 297.1103 9 H Isotropic = 30.4094 Anisotropy = 14.7581 XX= 29.0861 YX= -1.6270 ZX= 5.7590 XY= -2.9283 YY= 31.6404 ZY= -6.7480 XZ= 5.1180 YZ= -6.2361 ZZ= 30.5017 Eigenvalues: 23.0510 27.9291 40.2481 10 C Isotropic = 56.9558 Anisotropy = 169.4599 XX= -23.1563 YX= -15.0174 ZX= -10.5984 XY= -16.6581 YY= 139.1411 ZY= 54.5814 XZ= -19.1865 YZ= 58.8845 ZZ= 54.8827 Eigenvalues: -26.1271 27.0654 169.9291 11 C Isotropic = 67.4289 Anisotropy = 169.0063 XX= 22.6818 YX= -32.3862 ZX= 16.8299 XY= -23.3281 YY= 127.0730 ZY= 84.0666 XZ= 30.6952 YZ= 78.7860 ZZ= 52.5320 Eigenvalues: -25.5221 47.7091 180.0998 12 C Isotropic = 67.4587 Anisotropy = 166.6364 XX= 44.7179 YX= -1.7371 ZX= -31.8416 XY= -0.7068 YY= 133.0305 ZY= 80.9384 XZ= -32.4966 YZ= 81.6035 ZZ= 24.6278 Eigenvalues: -29.4517 53.2782 178.5497 13 C Isotropic = 67.7560 Anisotropy = 168.0171 XX= -22.5243 YX= -18.8385 ZX= -18.8394 XY= -21.5094 YY= 147.7643 ZY= 52.0955 XZ= -22.8143 YZ= 53.0570 ZZ= 78.0280 Eigenvalues: -27.2854 50.7860 179.7674 14 C Isotropic = 69.0819 Anisotropy = 163.2222 XX= 26.5059 YX= -35.4176 ZX= 24.0094 XY= -35.8503 YY= 130.1675 ZY= 76.8491 XZ= 24.9611 YZ= 74.0097 ZZ= 50.5722 Eigenvalues: -25.5970 54.9460 177.8967 15 C Isotropic = 65.9339 Anisotropy = 148.2767 XX= 50.6769 YX= -0.2923 ZX= -33.6367 XY= 6.7644 YY= 125.3165 ZY= 72.4386 XZ= -29.1455 YZ= 74.8055 ZZ= 21.8082 Eigenvalues: -27.5427 60.5593 164.7850 16 H Isotropic = 25.1576 Anisotropy = 8.1321 XX= 28.9419 YX= 1.8400 ZX= -2.4687 XY= 1.5812 YY= 22.3032 ZY= -1.6452 XZ= -2.4295 YZ= -1.5884 ZZ= 24.2277 Eigenvalues: 21.3693 23.5244 30.5790 17 H Isotropic = 25.0534 Anisotropy = 4.6868 XX= 27.7439 YX= 0.1296 ZX= 1.1355 XY= 0.1985 YY= 22.3518 ZY= -1.7771 XZ= 1.0540 YZ= -1.9004 ZZ= 25.0645 Eigenvalues: 21.3573 25.6249 28.1779 18 H Isotropic = 24.9739 Anisotropy = 3.9374 XX= 25.7907 YX= 0.5130 ZX= 0.1046 XY= 0.4219 YY= 23.0486 ZY= -2.6356 XZ= -0.0951 YZ= -2.5504 ZZ= 26.0822 Eigenvalues: 21.5223 25.8005 27.5988 19 H Isotropic = 24.8562 Anisotropy = 5.2539 XX= 28.1948 YX= 0.9336 ZX= 0.1952 XY= 1.0559 YY= 22.2109 ZY= -1.7023 XZ= 0.1369 YZ= -1.6737 ZZ= 24.1630 Eigenvalues: 21.1105 25.0993 28.3589 20 H Isotropic = 24.5718 Anisotropy = 11.1817 XX= 28.3741 YX= -0.8690 ZX= 5.9580 XY= -0.3459 YY= 21.3171 ZY= -2.1303 XZ= 4.4586 YZ= -1.0747 ZZ= 24.0241 Eigenvalues: 19.8141 21.8750 32.0262 21 H Isotropic = 27.8740 Anisotropy = 7.8511 XX= 26.3069 YX= 2.1679 ZX= 0.0709 XY= 1.6469 YY= 29.0794 ZY= -3.8529 XZ= -1.3437 YZ= -3.9913 ZZ= 28.2357 Eigenvalues: 24.3087 26.2053 33.1081 22 Br Isotropic = 2188.2222 Anisotropy = 1168.7006 XX= 2144.1773 YX= 354.4940 ZX= 62.1327 XY= 402.7215 YY= 2788.1418 ZY= -129.7015 XZ= 23.2831 YZ= -74.1442 ZZ= 1632.3474 Eigenvalues: 1609.7395 1987.5711 2967.3559 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.90148 -61.86330 -56.38368 -56.37986 -56.37976 Alpha occ. eigenvalues -- -19.21778 -19.16507 -19.16125 -10.33898 -10.27046 Alpha occ. eigenvalues -- -10.26054 -10.20902 -10.19873 -10.19694 -10.19663 Alpha occ. eigenvalues -- -10.19625 -10.19600 -8.57378 -6.52728 -6.51478 Alpha occ. eigenvalues -- -6.51468 -2.64290 -2.63943 -2.63937 -2.62939 Alpha occ. eigenvalues -- -2.62939 -1.12811 -1.05064 -1.02875 -0.86872 Alpha occ. eigenvalues -- -0.82293 -0.75311 -0.74952 -0.73865 -0.67292 Alpha occ. eigenvalues -- -0.62167 -0.61091 -0.58616 -0.55158 -0.51832 Alpha occ. eigenvalues -- -0.50705 -0.48985 -0.47674 -0.45877 -0.45071 Alpha occ. eigenvalues -- -0.44033 -0.42893 -0.42594 -0.41409 -0.38445 Alpha occ. eigenvalues -- -0.36774 -0.36146 -0.35193 -0.34673 -0.33676 Alpha occ. eigenvalues -- -0.30749 -0.29330 -0.28131 -0.27212 -0.25600 Alpha occ. eigenvalues -- -0.24844 Alpha virt. eigenvalues -- -0.03597 -0.01114 -0.00636 0.01834 0.06207 Alpha virt. eigenvalues -- 0.08483 0.09501 0.11255 0.12557 0.14523 Alpha virt. eigenvalues -- 0.15200 0.15802 0.18466 0.19065 0.20079 Alpha virt. eigenvalues -- 0.21072 0.23426 0.23578 0.28353 0.29837 Alpha virt. eigenvalues -- 0.31048 0.31722 0.32544 0.33842 0.36425 Alpha virt. eigenvalues -- 0.42494 0.43943 0.44908 0.46794 0.47175 Alpha virt. eigenvalues -- 0.49081 0.50079 0.50611 0.52047 0.53704 Alpha virt. eigenvalues -- 0.54966 0.55451 0.56078 0.57205 0.57774 Alpha virt. eigenvalues -- 0.58925 0.59277 0.60857 0.61436 0.61502 Alpha virt. eigenvalues -- 0.62980 0.64551 0.66356 0.67980 0.70084 Alpha virt. eigenvalues -- 0.73374 0.73849 0.75785 0.77577 0.79759 Alpha virt. eigenvalues -- 0.80682 0.82271 0.83100 0.83220 0.83847 Alpha virt. eigenvalues -- 0.85308 0.85580 0.87832 0.88936 0.89883 Alpha virt. eigenvalues -- 0.91287 0.93748 0.94269 0.95518 0.97746 Alpha virt. eigenvalues -- 0.99171 1.00558 1.01373 1.04961 1.06335 Alpha virt. eigenvalues -- 1.08382 1.10082 1.12124 1.12515 1.16256 Alpha virt. eigenvalues -- 1.17904 1.20834 1.24085 1.26625 1.30129 Alpha virt. eigenvalues -- 1.35505 1.38138 1.40098 1.42095 1.42362 Alpha virt. eigenvalues -- 1.45232 1.46652 1.47997 1.48744 1.50363 Alpha virt. eigenvalues -- 1.51608 1.54482 1.59637 1.62708 1.63579 Alpha virt. eigenvalues -- 1.69463 1.70972 1.75069 1.77553 1.80471 Alpha virt. eigenvalues -- 1.81289 1.82302 1.83212 1.85599 1.86921 Alpha virt. eigenvalues -- 1.89305 1.91138 1.92571 1.93956 1.97111 Alpha virt. eigenvalues -- 1.98304 2.00891 2.03665 2.04776 2.06511 Alpha virt. eigenvalues -- 2.13223 2.14058 2.15486 2.17180 2.20464 Alpha virt. eigenvalues -- 2.23690 2.26232 2.29446 2.31156 2.31712 Alpha virt. eigenvalues -- 2.35018 2.37581 2.42040 2.45360 2.48750 Alpha virt. eigenvalues -- 2.54973 2.57456 2.58730 2.61549 2.64840 Alpha virt. eigenvalues -- 2.68515 2.71626 2.72124 2.74246 2.74901 Alpha virt. eigenvalues -- 2.78194 2.81943 2.91321 2.92927 2.96585 Alpha virt. eigenvalues -- 3.05218 3.08009 3.40430 3.80631 3.84172 Alpha virt. eigenvalues -- 4.08463 4.11376 4.13980 4.19719 4.29665 Alpha virt. eigenvalues -- 4.31804 4.33915 4.41283 4.62065 4.70119 Alpha virt. eigenvalues -- 8.66562 73.72998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343192 0.278593 -0.025113 -0.000535 -0.000339 -0.003862 2 C 0.278593 5.033301 0.279305 -0.071683 0.009073 -0.075165 3 C -0.025113 0.279305 4.450246 0.260238 -0.004237 0.534573 4 O -0.000535 -0.071683 0.260238 8.219182 0.214898 -0.083291 5 H -0.000339 0.009073 -0.004237 0.214898 0.354069 0.009578 6 O -0.003862 -0.075165 0.534573 -0.083291 0.009578 8.071645 7 H -0.049902 0.361305 -0.036548 0.004384 -0.000426 0.003164 8 O -0.054445 0.262948 -0.024348 0.001126 -0.000150 -0.012196 9 H -0.000877 -0.037969 -0.009077 0.000855 -0.000092 0.026750 10 C 0.312099 -0.039154 0.004925 -0.000125 0.000008 0.000078 11 C -0.063577 -0.005563 0.000132 -0.000004 0.000000 0.000000 12 C 0.006273 0.000106 0.000001 0.000000 0.000000 0.000000 13 C 0.000386 0.000018 0.000000 0.000000 0.000000 0.000000 14 C 0.006798 -0.000204 0.000000 0.000000 0.000000 0.000000 15 C -0.042752 -0.001152 -0.000062 0.000000 0.000000 -0.000008 16 H -0.010682 0.000155 -0.000023 0.000000 0.000000 -0.000001 17 H -0.000187 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000184 -0.000001 0.000000 0.000000 0.000000 0.000000 20 H -0.009660 -0.000075 -0.000070 -0.000005 0.000000 0.000000 21 H 0.340709 -0.038592 -0.007621 0.000189 -0.000027 0.006525 22 Br 0.226782 -0.047887 0.005875 -0.001519 0.000610 -0.000990 7 8 9 10 11 12 1 C -0.049902 -0.054445 -0.000877 0.312099 -0.063577 0.006273 2 C 0.361305 0.262948 -0.037969 -0.039154 -0.005563 0.000106 3 C -0.036548 -0.024348 -0.009077 0.004925 0.000132 0.000001 4 O 0.004384 0.001126 0.000855 -0.000125 -0.000004 0.000000 5 H -0.000426 -0.000150 -0.000092 0.000008 0.000000 0.000000 6 O 0.003164 -0.012196 0.026750 0.000078 0.000000 0.000000 7 H 0.563144 -0.039627 0.006889 -0.007357 0.003870 -0.000074 8 O -0.039627 8.238255 0.230327 0.000371 -0.000831 -0.000031 9 H 0.006889 0.230327 0.373092 -0.000997 0.000012 -0.000001 10 C -0.007357 0.000371 -0.000997 4.685489 0.534474 -0.016205 11 C 0.003870 -0.000831 0.000012 0.534474 4.971170 0.527757 12 C -0.000074 -0.000031 -0.000001 -0.016205 0.527757 4.859652 13 C 0.000000 0.000013 -0.000001 -0.034081 -0.035412 0.545423 14 C -0.000003 -0.000030 -0.000002 -0.019312 -0.046091 -0.025769 15 C 0.000260 0.003979 0.000270 0.542125 -0.044112 -0.045220 16 H 0.000009 0.000297 0.000075 -0.044582 0.006137 0.000339 17 H 0.000000 -0.000002 0.000000 0.003829 0.000823 0.004514 18 H 0.000000 0.000000 0.000000 0.000690 0.004742 -0.042644 19 H 0.000004 0.000000 0.000000 0.003454 -0.039130 0.358177 20 H 0.002121 0.000030 0.000001 -0.044741 0.355601 -0.040787 21 H 0.005941 -0.000591 0.003987 -0.037758 0.005324 -0.000155 22 Br 0.004118 0.002838 0.000001 -0.046808 -0.010177 0.000046 13 14 15 16 17 18 1 C 0.000386 0.006798 -0.042752 -0.010682 -0.000187 0.000007 2 C 0.000018 -0.000204 -0.001152 0.000155 0.000001 0.000000 3 C 0.000000 0.000000 -0.000062 -0.000023 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 -0.000008 -0.000001 0.000000 0.000000 7 H 0.000000 -0.000003 0.000260 0.000009 0.000000 0.000000 8 O 0.000013 -0.000030 0.003979 0.000297 -0.000002 0.000000 9 H -0.000001 -0.000002 0.000270 0.000075 0.000000 0.000000 10 C -0.034081 -0.019312 0.542125 -0.044582 0.003829 0.000690 11 C -0.035412 -0.046091 -0.044112 0.006137 0.000823 0.004742 12 C 0.545423 -0.025769 -0.045220 0.000339 0.004514 -0.042644 13 C 4.847180 0.553057 -0.036660 0.004768 -0.042470 0.359418 14 C 0.553057 4.860014 0.523058 -0.043054 0.357541 -0.042759 15 C -0.036660 0.523058 4.949185 0.353219 -0.039095 0.004764 16 H 0.004768 -0.043054 0.353219 0.600798 -0.005567 -0.000176 17 H -0.042470 0.357541 -0.039095 -0.005567 0.590959 -0.005502 18 H 0.359418 -0.042759 0.004764 -0.000176 -0.005502 0.592197 19 H -0.042200 0.004456 0.000921 0.000017 -0.000183 -0.005402 20 H 0.004470 0.000412 0.005523 -0.000169 0.000017 -0.000170 21 H 0.000008 0.000140 -0.005031 0.007464 -0.000012 0.000000 22 Br 0.000026 -0.000194 0.002804 0.000064 0.000003 0.000000 19 20 21 22 1 C -0.000184 -0.009660 0.340709 0.226782 2 C -0.000001 -0.000075 -0.038592 -0.047887 3 C 0.000000 -0.000070 -0.007621 0.005875 4 O 0.000000 -0.000005 0.000189 -0.001519 5 H 0.000000 0.000000 -0.000027 0.000610 6 O 0.000000 0.000000 0.006525 -0.000990 7 H 0.000004 0.002121 0.005941 0.004118 8 O 0.000000 0.000030 -0.000591 0.002838 9 H 0.000000 0.000001 0.003987 0.000001 10 C 0.003454 -0.044741 -0.037758 -0.046808 11 C -0.039130 0.355601 0.005324 -0.010177 12 C 0.358177 -0.040787 -0.000155 0.000046 13 C -0.042200 0.004470 0.000008 0.000026 14 C 0.004456 0.000412 0.000140 -0.000194 15 C 0.000921 0.005523 -0.005031 0.002804 16 H 0.000017 -0.000169 0.007464 0.000064 17 H -0.000183 0.000017 -0.000012 0.000003 18 H -0.005402 -0.000170 0.000000 0.000000 19 H 0.589085 -0.005184 0.000002 0.000001 20 H -0.005184 0.577979 0.000151 0.008891 21 H 0.000002 0.000151 0.565930 -0.036231 22 Br 0.000001 0.008891 -0.036231 35.033117 Mulliken charges: 1 1 C -0.252723 2 C 0.092641 3 C 0.571803 4 O -0.543710 5 H 0.417036 6 O -0.476802 7 H 0.178728 8 O -0.607932 9 H 0.406755 10 C 0.203577 11 C -0.165144 12 C -0.131402 13 C -0.123944 14 C -0.128060 15 C -0.172015 16 H 0.130912 17 H 0.135333 18 H 0.134834 19 H 0.136167 20 H 0.145666 21 H 0.189649 22 Br -0.141370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063075 2 C 0.271369 3 C 0.571803 4 O -0.126674 6 O -0.476802 8 O -0.201177 10 C 0.203577 11 C -0.019477 12 C 0.004765 13 C 0.010890 14 C 0.007273 15 C -0.041103 22 Br -0.141370 Electronic spatial extent (au): = 3311.5131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2092 Y= 0.2607 Z= 0.2746 Tot= 0.4326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2199 YY= -92.0140 ZZ= -84.7504 XY= 1.1784 XZ= -3.2189 YZ= -4.1276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1082 YY= -8.6859 ZZ= -1.4223 XY= 1.1784 XZ= -3.2189 YZ= -4.1276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.6153 YYY= -43.2201 ZZZ= -6.6981 XYY= -21.9787 XXY= -13.1831 XXZ= 17.9901 XZZ= -7.3203 YZZ= -11.9951 YYZ= -8.0428 XYZ= -14.8635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2330.3639 YYYY= -834.6498 ZZZZ= -376.7056 XXXY= 70.5502 XXXZ= -58.2258 YYYX= 27.1586 YYYZ= -9.4976 ZZZX= 6.8799 ZZZY= 1.5905 XXYY= -641.1164 XXZZ= -528.8191 YYZZ= -206.8575 XXYZ= 2.4892 YYXZ= -12.1433 ZZXY= 11.4112 N-N= 1.103828470794D+03 E-N=-9.680401418896D+03 KE= 3.124779034565D+03 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H9Br1O3\BESSELMAN\08-Aug-201 8\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H9O3Br R,R unobserved\ \0,1\C\C,1,1.548442349\C,2,1.528219259,1,111.1273784\O,3,1.3399332,2,1 14.2917653,1,104.9991937,0\H,4,0.977168539,3,106.8977477,2,-178.931185 7,0\O,3,1.214710376,2,121.5861573,1,-76.67728341,0\H,2,1.091924656,1,1 10.0759849,3,122.8256355,0\O,2,1.41381437,1,108.9827585,3,-118.7684467 ,0\H,8,0.975086058,2,105.9125205,1,83.95733021,0\C,1,1.504154299,2,113 .2803553,3,178.9456425,0\C,10,1.401579199,1,121.6568622,2,69.41979645, 0\C,11,1.392540088,10,120.3915393,1,-176.8753431,0\C,12,1.397738478,11 ,120.2138878,10,-0.15524837,0\C,13,1.394434154,12,119.7252056,11,-0.12 779613,0\C,10,1.399031525,11,119.0743694,12,0.41115905,0\H,15,1.087137 932,10,119.63843,11,179.9139304,0\H,14,1.086557582,13,120.2388259,12,- 179.7117945,0\H,13,1.086591648,14,120.1661076,15,179.8223636,0\H,12,1. 086586121,13,120.0876023,14,179.5041935,0\H,11,1.086530087,12,120.0693 584,13,178.2016744,0\H,1,1.091080968,2,108.3213031,3,55.20908172,0\Br, 1,2.00540294,2,108.9027432,3,-56.94142698,0\\Version=EM64L-G09RevD.01\ State=1-A\HF=-3145.7566246\RMSD=7.818e-09\Dipole=-0.1450407,-0.019581, 0.0868822\Quadrupole=2.6512043,-0.4910084,-2.160196,1.1003925,6.161667 3,4.5184695\PG=C01 [X(C9H9Br1O3)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 6 minutes 46.6 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 8 06:40:08 2018.