Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286357/Gau-11153.inp" -scrdir="/scratch/webmo-13362/286357/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11154. 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 8-Aug-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %Mem=8GB --------------------------------------- #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 observed --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 3 D4 0 Br 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 11 A17 12 D16 0 H 1 B19 2 A18 3 D17 0 O 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 Variables: B1 1.54738 B2 1.5194 B3 1.2161 B4 1.34301 B5 0.97634 B6 1.09062 B7 1.98719 B8 1.516 B9 1.39888 B10 1.39553 B11 1.39549 B12 1.39637 B13 1.40035 B14 1.0854 B15 1.08688 B16 1.08679 B17 1.08672 B18 1.0865 B19 1.09807 B20 1.42113 B21 0.97351 A1 112.3538 A2 124.52727 A3 112.39557 A4 106.73306 A5 111.39219 A6 110.89115 A7 112.09151 A8 120.83951 A9 120.46204 A10 120.12835 A11 119.67271 A12 119.1626 A13 119.30737 A14 119.70713 A15 120.15541 A16 120.16426 A17 119.84607 A18 107.69884 A19 107.60631 A20 105.73433 D1 -10.11561 D2 169.10194 D3 179.19884 D4 124.21553 D5 -118.58042 D6 -172.858 D7 -95.2566 D8 178.78598 D9 0.24912 D10 0.11046 D11 -0.42909 D12 -178.33073 D13 -179.59982 D14 179.73144 D15 -179.52255 D16 -179.99277 D17 66.29045 D18 -53.36579 D19 68.8503 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 1.547385 3 6 0 1.405218 0.000000 2.125249 4 8 0 2.417823 -0.175967 1.475202 5 8 0 1.414714 0.234760 3.447543 6 1 0 2.348220 0.203716 3.731853 7 1 0 -0.571015 0.839733 1.945189 8 35 0 -0.888160 -1.630326 2.256005 9 6 0 -1.393803 0.174645 -0.570148 10 6 0 -2.160753 -0.934643 -0.941806 11 6 0 -3.452502 -0.766051 -1.442263 12 6 0 -3.988328 0.514993 -1.580880 13 6 0 -3.224798 1.626581 -1.218604 14 6 0 -1.935146 1.457979 -0.715017 15 1 0 -1.332183 2.321634 -0.453067 16 1 0 -3.631863 2.627885 -1.332653 17 1 0 -4.992626 0.647033 -1.974658 18 1 0 -4.036784 -1.636309 -1.729014 19 1 0 -1.748066 -1.934125 -0.835904 20 1 0 0.420636 -0.957802 -0.333829 21 8 0 0.808269 1.086979 -0.429855 22 1 0 1.720717 0.849495 -0.187457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547385 0.000000 3 C 2.547806 1.519396 0.000000 4 O 2.837790 2.425292 1.216098 0.000000 5 O 3.733909 2.380573 1.343006 2.250567 0.000000 6 H 4.413883 3.213649 1.874015 2.289427 0.976335 7 H 2.194304 1.090623 2.154778 3.191502 2.562455 8 Br 2.921703 1.987192 2.816849 3.695177 3.193984 9 C 1.516000 2.541089 3.889753 4.339917 4.902369 10 C 2.535628 3.426147 4.795469 5.232674 5.780817 11 C 3.819257 4.630831 6.075476 6.581832 6.971485 12 C 4.321014 5.094901 6.564369 7.131328 7.386232 13 C 3.811835 4.549262 5.938364 6.507300 6.725709 14 C 2.526211 3.314959 4.620697 5.139570 5.481307 15 H 2.714768 3.341632 4.419395 4.900895 5.207229 16 H 4.676769 5.328304 6.650943 7.234938 7.351547 17 H 5.407794 6.144083 7.626289 8.215450 8.403823 18 H 4.686430 5.450498 6.866457 7.352656 7.747030 19 H 2.737756 3.532229 4.738403 5.078086 5.749361 20 H 1.098071 2.152506 2.816708 2.805818 4.087685 21 O 1.421126 2.396727 2.840145 2.795521 4.016001 22 H 1.928120 2.586926 2.483906 2.074118 3.699292 6 7 8 9 10 6 H 0.000000 7 H 3.481181 0.000000 8 Br 4.001999 2.509657 0.000000 9 C 5.701824 2.728781 3.391273 0.000000 10 C 6.593162 3.743049 3.511333 1.398878 0.000000 11 C 7.833282 4.728249 4.582576 2.425641 1.395527 12 C 8.274894 4.921042 5.379138 2.805169 2.418655 13 C 7.588815 4.203723 5.304737 2.425110 2.787235 14 C 6.300401 3.052832 4.411437 1.400352 2.413912 15 H 5.961920 2.920110 4.811883 2.151062 3.395399 16 H 8.202878 4.828098 6.207957 3.407156 3.874084 17 H 9.308535 5.912105 6.319139 3.891956 3.404113 18 H 8.600875 5.625132 5.078804 3.407033 2.152098 19 H 6.497255 4.100514 3.223605 2.154771 1.086504 20 H 4.646985 3.067316 2.978670 2.151853 2.652120 21 O 4.524535 2.757606 4.180366 2.387710 3.628242 22 H 4.021416 3.130545 4.350431 3.209690 4.337971 11 12 13 14 15 11 C 0.000000 12 C 1.395492 0.000000 13 C 2.413827 1.396370 0.000000 14 C 2.788828 2.419607 1.394715 0.000000 15 H 3.874024 3.404560 2.156651 1.085396 0.000000 16 H 3.400439 2.157081 1.086884 2.151512 2.481127 17 H 2.156903 1.086789 2.157857 3.404778 4.303298 18 H 1.086721 2.156941 3.400925 3.875525 4.960668 19 H 2.153409 3.401756 3.873736 3.399409 4.293135 20 H 4.033186 4.812819 4.555333 3.395734 3.720389 21 O 4.755298 4.965821 4.144748 2.783035 2.471123 22 H 5.562977 5.886146 5.111286 3.743515 3.399697 16 17 18 19 20 16 H 0.000000 17 H 2.487493 0.000000 18 H 4.301676 2.487494 0.000000 19 H 4.960583 4.299571 2.474787 0.000000 20 H 5.502504 5.879730 4.719694 2.430752 0.000000 21 O 4.785834 6.019166 5.707772 3.978290 2.083413 22 H 5.755367 6.950111 6.457897 4.494605 2.231133 21 22 21 O 0.000000 22 H 0.973507 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 -0.020681 0.943525 -0.639610 2 6 0 1.014784 0.316074 0.323986 3 6 0 2.416040 0.858968 0.099686 4 8 0 2.743094 1.554553 -0.842700 5 8 0 3.266452 0.498896 1.074782 6 1 0 4.136155 0.877331 0.843191 7 1 0 0.721035 0.450088 1.365720 8 35 0 1.134431 -1.649021 0.053766 9 6 0 -1.439246 0.530919 -0.299482 10 6 0 -2.046606 -0.549890 -0.947422 11 6 0 -3.343788 -0.938715 -0.610332 12 6 0 -4.048698 -0.246546 0.375265 13 6 0 -3.450490 0.837850 1.020309 14 6 0 -2.152725 1.224239 0.686033 15 1 0 -1.693979 2.080067 1.171001 16 1 0 -3.996798 1.387684 1.782246 17 1 0 -5.060526 -0.546244 0.635063 18 1 0 -3.804481 -1.778960 -1.122887 19 1 0 -1.502010 -1.091985 -1.715562 20 1 0 0.228069 0.614468 -1.657257 21 8 0 0.084086 2.355958 -0.522757 22 1 0 0.946842 2.589497 -0.908538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9708033 0.4039055 0.3183419 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 1104.7081311738 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. NBasis= 228 RedAO= T EigKep= 4.65D-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. Keep R1 ints in memory in canonical form, NReq=346958007. 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) = -3145.75681828 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 0.19752153D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=346785504. 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= 3.40D-13 3.33D-08 XBig12= 2.26D+01 1.33D+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= 6.32D-02 9.59D-02. 3 vectors produced by pass 2 Test12= 3.40D-13 3.33D-08 XBig12= 2.00D-04 4.81D-03. 3 vectors produced by pass 3 Test12= 3.40D-13 3.33D-08 XBig12= 1.18D-06 5.23D-04. 3 vectors produced by pass 4 Test12= 3.40D-13 3.33D-08 XBig12= 4.48D-09 1.52D-05. 3 vectors produced by pass 5 Test12= 3.40D-13 3.33D-08 XBig12= 1.25D-11 9.20D-07. 1 vectors produced by pass 6 Test12= 3.40D-13 3.33D-08 XBig12= 5.26D-14 6.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 114.6167 Anisotropy = 38.7409 XX= 101.1040 YX= -1.2203 ZX= 4.5746 XY= 1.8287 YY= 140.1258 ZY= 1.4148 XZ= 4.5828 YZ= 5.3782 ZZ= 102.6203 Eigenvalues: 97.1296 106.2765 140.4440 2 C Isotropic = 130.3058 Anisotropy = 33.0303 XX= 138.5353 YX= -6.8525 ZX= 18.7624 XY= -5.3175 YY= 135.9221 ZY= -5.7632 XZ= 21.2408 YZ= 4.0172 ZZ= 116.4600 Eigenvalues: 104.4743 134.1171 152.3260 3 C Isotropic = 25.5209 Anisotropy = 96.8732 XX= -38.5561 YX= -10.3974 ZX= -38.3402 XY= 3.2633 YY= 79.7649 ZY= 22.0903 XZ= -58.0179 YZ= 14.0121 ZZ= 35.3537 Eigenvalues: -62.4849 48.9446 90.1030 4 O Isotropic = -50.0510 Anisotropy = 503.7796 XX= -150.3506 YX= -84.5118 ZX= -68.3787 XY= -89.4542 YY= 88.5508 ZY= 249.8522 XZ= -78.4149 YZ= 231.1272 ZZ= -88.3532 Eigenvalues: -257.4644 -178.4906 285.8021 5 O Isotropic = 130.8855 Anisotropy = 173.9408 XX= 117.7785 YX= -42.8545 ZX= 51.7158 XY= -113.6113 YY= 114.1706 ZY= 26.2753 XZ= 150.2781 YZ= 46.9303 ZZ= 160.7075 Eigenvalues: -17.9004 163.7110 246.8460 6 H Isotropic = 26.2383 Anisotropy = 11.8054 XX= 33.2862 YX= 3.1014 ZX= 0.1648 XY= 0.8717 YY= 23.1776 ZY= 1.5603 XZ= 3.8109 YZ= 1.9881 ZZ= 22.2512 Eigenvalues: 20.8682 23.7382 34.1086 7 H Isotropic = 28.3311 Anisotropy = 6.0232 XX= 27.1854 YX= -0.5872 ZX= -0.5949 XY= -3.3425 YY= 28.4699 ZY= 2.2957 XZ= 1.0409 YZ= 4.0003 ZZ= 29.3379 Eigenvalues: 24.6203 28.0264 32.3465 8 Br Isotropic = 2194.1916 Anisotropy = 1153.1129 XX= 1891.7174 YX= -86.8145 ZX= 148.3987 XY= -39.2841 YY= 2934.3895 ZY= 173.9208 XZ= 113.9699 YZ= 185.3903 ZZ= 1756.4680 Eigenvalues: 1649.4141 1970.2272 2962.9336 9 C Isotropic = 57.8963 Anisotropy = 169.6457 XX= 0.2483 YX= -50.5867 ZX= 43.2460 XY= -50.1006 YY= 80.8326 ZY= -57.8980 XZ= 49.7407 YZ= -55.4012 ZZ= 92.6080 Eigenvalues: -27.6214 30.3168 170.9934 10 C Isotropic = 66.4544 Anisotropy = 156.3340 XX= 52.5621 YX= -11.0345 ZX= 58.2088 XY= -1.7749 YY= 81.0296 ZY= -77.4771 XZ= 52.4371 YZ= -84.5008 ZZ= 65.7713 Eigenvalues: -27.0941 55.7801 170.6770 11 C Isotropic = 69.5331 Anisotropy = 163.6758 XX= 56.9694 YX= -55.8180 ZX= 14.8398 XY= -55.1971 YY= 54.4514 ZY= -81.9024 XZ= 14.5394 YZ= -82.2390 ZZ= 97.1786 Eigenvalues: -25.9808 55.9298 178.6503 12 C Isotropic = 68.3147 Anisotropy = 166.6508 XX= 1.0305 YX= -49.1785 ZX= 49.8525 XY= -50.5280 YY= 93.9051 ZY= -49.2766 XZ= 51.4170 YZ= -47.9478 ZZ= 110.0083 Eigenvalues: -27.4235 52.9523 179.4152 13 C Isotropic = 68.0685 Anisotropy = 166.5468 XX= 50.6096 YX= -7.9574 ZX= 60.1687 XY= -6.8685 YY= 80.2221 ZY= -83.3122 XZ= 60.3778 YZ= -84.3777 ZZ= 73.3739 Eigenvalues: -28.8256 53.9315 179.0997 14 C Isotropic = 70.3234 Anisotropy = 172.3986 XX= 54.8968 YX= -53.9799 ZX= 20.5575 XY= -51.9083 YY= 54.5694 ZY= -85.3745 XZ= 14.3589 YZ= -89.0081 ZZ= 101.5039 Eigenvalues: -26.2873 52.0016 185.2558 15 H Isotropic = 24.5720 Anisotropy = 9.7881 XX= 28.0453 YX= -0.8683 ZX= -4.7361 XY= -0.5507 YY= 22.4287 ZY= 1.7328 XZ= -4.5187 YZ= 1.4600 ZZ= 23.2420 Eigenvalues: 19.9893 22.6293 31.0974 16 H Isotropic = 24.9075 Anisotropy = 4.8330 XX= 27.1800 YX= 1.8736 ZX= -1.1143 XY= 1.8439 YY= 24.4536 ZY= 1.8019 XZ= -1.0655 YZ= 1.7169 ZZ= 23.0888 Eigenvalues: 21.2249 25.3680 28.1295 17 H Isotropic = 24.9864 Anisotropy = 3.9207 XX= 25.4450 YX= 0.7414 ZX= -1.0793 XY= 0.6332 YY= 25.0282 ZY= 2.7856 XZ= -0.9882 YZ= 2.8379 ZZ= 24.4859 Eigenvalues: 21.5454 25.8136 27.6001 18 H Isotropic = 25.0211 Anisotropy = 5.0090 XX= 27.6112 YX= 0.8609 ZX= -1.8068 XY= 0.9687 YY= 23.5808 ZY= 1.7244 XZ= -1.8376 YZ= 1.8104 ZZ= 23.8712 Eigenvalues: 21.3588 25.3440 28.3604 19 H Isotropic = 24.9173 Anisotropy = 8.6779 XX= 28.6186 YX= 2.8135 ZX= 2.3214 XY= 2.4782 YY= 23.1200 ZY= 1.4710 XZ= 2.3109 YZ= 1.9434 ZZ= 23.0133 Eigenvalues: 21.3499 22.6994 30.7026 20 H Isotropic = 27.2652 Anisotropy = 3.2158 XX= 24.7230 YX= 0.5135 ZX= 0.7841 XY= 1.3438 YY= 28.7641 ZY= 0.8979 XZ= -0.2978 YZ= 0.4221 ZZ= 28.3084 Eigenvalues: 24.5173 27.8691 29.4090 21 O Isotropic = 268.5392 Anisotropy = 29.3302 XX= 284.6958 YX= 2.5917 ZX= -14.2286 XY= -0.4692 YY= 266.7893 ZY= -9.0012 XZ= -5.2019 YZ= -7.6866 ZZ= 254.1326 Eigenvalues: 248.0759 269.4491 288.0927 22 H Isotropic = 28.9805 Anisotropy = 17.2355 XX= 36.2285 YX= 3.3211 ZX= -6.3089 XY= 3.1585 YY= 29.7096 ZY= -4.1562 XZ= -6.9371 YZ= -3.1223 ZZ= 21.0033 Eigenvalues: 18.0454 28.4252 40.4708 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 -- -482.91412 -61.87595 -56.39653 -56.39244 -56.39235 Alpha occ. eigenvalues -- -19.22245 -19.17068 -19.15383 -10.35307 -10.26813 Alpha occ. eigenvalues -- -10.26010 -10.19698 -10.18995 -10.18964 -10.18912 Alpha occ. eigenvalues -- -10.18886 -10.18737 -8.58653 -6.54068 -6.52719 Alpha occ. eigenvalues -- -6.52711 -2.65617 -2.65244 -2.65236 -2.64160 Alpha occ. eigenvalues -- -2.64160 -1.13502 -1.04770 -1.02880 -0.85662 Alpha occ. eigenvalues -- -0.83293 -0.76320 -0.74309 -0.72488 -0.67982 Alpha occ. eigenvalues -- -0.61600 -0.60745 -0.57637 -0.53803 -0.51781 Alpha occ. eigenvalues -- -0.50791 -0.50430 -0.47973 -0.45688 -0.44920 Alpha occ. eigenvalues -- -0.43143 -0.42717 -0.41831 -0.41174 -0.39685 Alpha occ. eigenvalues -- -0.36024 -0.35821 -0.34728 -0.34318 -0.33373 Alpha occ. eigenvalues -- -0.31442 -0.29393 -0.28417 -0.27501 -0.24776 Alpha occ. eigenvalues -- -0.24582 Alpha virt. eigenvalues -- -0.05221 -0.00478 0.00038 0.02156 0.05821 Alpha virt. eigenvalues -- 0.09538 0.10994 0.12025 0.13195 0.14818 Alpha virt. eigenvalues -- 0.16104 0.16442 0.17918 0.18967 0.19281 Alpha virt. eigenvalues -- 0.21900 0.23582 0.25423 0.28279 0.29564 Alpha virt. eigenvalues -- 0.30697 0.32118 0.32370 0.34179 0.36516 Alpha virt. eigenvalues -- 0.42390 0.43386 0.44756 0.46431 0.46963 Alpha virt. eigenvalues -- 0.48112 0.49098 0.50547 0.52906 0.53689 Alpha virt. eigenvalues -- 0.55019 0.55062 0.56860 0.57929 0.58791 Alpha virt. eigenvalues -- 0.59577 0.60860 0.61099 0.61822 0.62215 Alpha virt. eigenvalues -- 0.64150 0.64791 0.65456 0.67450 0.68922 Alpha virt. eigenvalues -- 0.71647 0.73992 0.76118 0.77309 0.79207 Alpha virt. eigenvalues -- 0.81954 0.83178 0.83692 0.83983 0.84497 Alpha virt. eigenvalues -- 0.85523 0.85998 0.88078 0.90247 0.90865 Alpha virt. eigenvalues -- 0.91572 0.93109 0.93535 0.94640 0.97230 Alpha virt. eigenvalues -- 0.99192 0.99898 1.01897 1.04537 1.08457 Alpha virt. eigenvalues -- 1.10210 1.11271 1.12325 1.14693 1.16671 Alpha virt. eigenvalues -- 1.18943 1.20613 1.24558 1.27978 1.31686 Alpha virt. eigenvalues -- 1.34001 1.37363 1.40189 1.43002 1.44176 Alpha virt. eigenvalues -- 1.45836 1.48558 1.49086 1.51313 1.52970 Alpha virt. eigenvalues -- 1.53840 1.59850 1.60713 1.63339 1.66865 Alpha virt. eigenvalues -- 1.70287 1.71599 1.74727 1.76225 1.78376 Alpha virt. eigenvalues -- 1.79813 1.81301 1.81923 1.84114 1.88441 Alpha virt. eigenvalues -- 1.89382 1.91018 1.92296 1.96443 1.97578 Alpha virt. eigenvalues -- 1.99234 2.00070 2.04223 2.05126 2.06575 Alpha virt. eigenvalues -- 2.13328 2.14094 2.14632 2.15439 2.16980 Alpha virt. eigenvalues -- 2.20525 2.28108 2.31131 2.31930 2.33193 Alpha virt. eigenvalues -- 2.37497 2.42011 2.43628 2.44960 2.47179 Alpha virt. eigenvalues -- 2.53788 2.56874 2.59901 2.62264 2.62815 Alpha virt. eigenvalues -- 2.65882 2.72277 2.74081 2.74991 2.75405 Alpha virt. eigenvalues -- 2.80419 2.81869 2.88797 2.92823 2.99399 Alpha virt. eigenvalues -- 3.07151 3.08784 3.41313 3.82735 3.84060 Alpha virt. eigenvalues -- 4.09232 4.12138 4.13280 4.15287 4.21911 Alpha virt. eigenvalues -- 4.33965 4.39121 4.42092 4.60314 4.71389 Alpha virt. eigenvalues -- 8.65162 73.66452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985778 0.243471 -0.029460 0.009125 0.002430 -0.000246 2 C 0.243471 5.485486 0.266321 -0.082532 -0.091473 0.010139 3 C -0.029460 0.266321 4.383248 0.527411 0.299469 -0.007364 4 O 0.009125 -0.082532 0.527411 8.069779 -0.080067 0.008834 5 O 0.002430 -0.091473 0.299469 -0.080067 8.194982 0.221180 6 H -0.000246 0.010139 -0.007364 0.008834 0.221180 0.347768 7 H -0.032617 0.337477 -0.028197 0.001975 0.002169 -0.000394 8 Br -0.030357 0.214296 -0.031497 -0.000529 -0.000983 -0.000483 9 C 0.336423 -0.035659 0.004646 0.000597 -0.000022 0.000001 10 C -0.050152 -0.001046 -0.000014 -0.000005 0.000000 0.000000 11 C 0.006523 -0.000256 0.000001 0.000000 0.000000 0.000000 12 C 0.000381 0.000022 0.000000 0.000000 0.000000 0.000000 13 C 0.006197 -0.000047 0.000003 0.000000 0.000000 0.000000 14 C -0.049798 -0.010258 0.000124 -0.000002 -0.000002 0.000000 15 H -0.012195 0.000390 -0.000058 0.000003 0.000001 0.000000 16 H -0.000183 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.009765 -0.000174 -0.000025 0.000001 0.000000 0.000000 20 H 0.368955 -0.065427 -0.004101 0.003412 0.000035 -0.000001 21 O 0.212810 -0.045213 0.006279 -0.014404 -0.000041 0.000025 22 H -0.020842 -0.006809 0.002216 0.029866 0.000227 -0.000028 7 8 9 10 11 12 1 C -0.032617 -0.030357 0.336423 -0.050152 0.006523 0.000381 2 C 0.337477 0.214296 -0.035659 -0.001046 -0.000256 0.000022 3 C -0.028197 -0.031497 0.004646 -0.000014 0.000001 0.000000 4 O 0.001975 -0.000529 0.000597 -0.000005 0.000000 0.000000 5 O 0.002169 -0.000983 -0.000022 0.000000 0.000000 0.000000 6 H -0.000394 -0.000483 0.000001 0.000000 0.000000 0.000000 7 H 0.522962 -0.031772 -0.003309 0.000340 -0.000028 -0.000003 8 Br -0.031772 34.971305 -0.006736 0.001233 -0.000150 0.000013 9 C -0.003309 -0.006736 4.725285 0.538367 -0.015503 -0.034464 10 C 0.000340 0.001233 0.538367 4.961037 0.518463 -0.035705 11 C -0.000028 -0.000150 -0.015503 0.518463 4.871466 0.550608 12 C -0.000003 0.000013 -0.034464 -0.035705 0.550608 4.849522 13 C -0.000101 -0.000007 -0.018580 -0.045874 -0.025580 0.546739 14 C 0.004994 0.000349 0.533391 -0.046642 -0.045607 -0.034738 15 H 0.001495 0.000021 -0.041921 0.006128 0.000310 0.004534 16 H 0.000004 0.000000 0.003564 0.000889 0.004560 -0.043170 17 H 0.000000 0.000000 0.000655 0.004797 -0.043084 0.359255 18 H 0.000000 -0.000021 0.003626 -0.038845 0.356891 -0.043076 19 H 0.000073 0.004113 -0.044069 0.354704 -0.044140 0.004704 20 H 0.005856 0.005241 -0.047941 -0.004891 0.000091 0.000004 21 O 0.001860 0.002859 -0.042378 0.001651 -0.000076 0.000004 22 H -0.000511 0.000031 0.006224 -0.000155 0.000004 0.000000 13 14 15 16 17 18 1 C 0.006197 -0.049798 -0.012195 -0.000183 0.000007 -0.000179 2 C -0.000047 -0.010258 0.000390 -0.000002 0.000000 0.000002 3 C 0.000003 0.000124 -0.000058 0.000000 0.000000 0.000000 4 O 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 5 O 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000101 0.004994 0.001495 0.000004 0.000000 0.000000 8 Br -0.000007 0.000349 0.000021 0.000000 0.000000 -0.000021 9 C -0.018580 0.533391 -0.041921 0.003564 0.000655 0.003626 10 C -0.045874 -0.046642 0.006128 0.000889 0.004797 -0.038845 11 C -0.025580 -0.045607 0.000310 0.004560 -0.043084 0.356891 12 C 0.546739 -0.034738 0.004534 -0.043170 0.359255 -0.043076 13 C 4.879496 0.515048 -0.044531 0.357914 -0.043257 0.004580 14 C 0.515048 4.968851 0.356012 -0.040201 0.004622 0.000839 15 H -0.044531 0.356012 0.576234 -0.005127 -0.000166 0.000016 16 H 0.357914 -0.040201 -0.005127 0.596389 -0.005540 -0.000186 17 H -0.043257 0.004622 -0.000166 -0.005540 0.598198 -0.005576 18 H 0.004580 0.000839 0.000016 -0.000186 -0.005576 0.596107 19 H 0.000345 0.006023 -0.000163 0.000017 -0.000174 -0.005477 20 H -0.000104 0.006421 0.000356 0.000002 0.000000 -0.000008 21 O 0.000294 -0.001825 0.010851 -0.000001 0.000000 0.000000 22 H 0.000001 0.000020 -0.000339 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.009765 0.368955 0.212810 -0.020842 2 C -0.000174 -0.065427 -0.045213 -0.006809 3 C -0.000025 -0.004101 0.006279 0.002216 4 O 0.000001 0.003412 -0.014404 0.029866 5 O 0.000000 0.000035 -0.000041 0.000227 6 H 0.000000 -0.000001 0.000025 -0.000028 7 H 0.000073 0.005856 0.001860 -0.000511 8 Br 0.004113 0.005241 0.002859 0.000031 9 C -0.044069 -0.047941 -0.042378 0.006224 10 C 0.354704 -0.004891 0.001651 -0.000155 11 C -0.044140 0.000091 -0.000076 0.000004 12 C 0.004704 0.000004 0.000004 0.000000 13 C 0.000345 -0.000104 0.000294 0.000001 14 C 0.006023 0.006421 -0.001825 0.000020 15 H -0.000163 0.000356 0.010851 -0.000339 16 H 0.000017 0.000002 -0.000001 0.000000 17 H -0.000174 0.000000 0.000000 0.000000 18 H -0.005477 -0.000008 0.000000 0.000000 19 H 0.593060 0.006168 0.000062 -0.000011 20 H 0.006168 0.612826 -0.032617 -0.006400 21 O 0.000062 -0.032617 8.311296 0.227356 22 H -0.000011 -0.006400 0.227356 0.348232 Mulliken charges: 1 1 C 0.063695 2 C -0.218708 3 C 0.610998 4 O -0.473465 5 O -0.547903 6 H 0.420569 7 H 0.217729 8 Br -0.096928 9 C 0.137802 10 C -0.164280 11 C -0.134493 12 C -0.124629 13 C -0.132535 14 C -0.167621 15 H 0.148149 16 H 0.131070 17 H 0.130264 18 H 0.131307 19 H 0.134730 20 H 0.152122 21 O -0.638792 22 H 0.420917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215817 2 C -0.000980 3 C 0.610998 4 O -0.473465 5 O -0.127334 8 Br -0.096928 9 C 0.137802 10 C -0.029549 11 C -0.003186 12 C 0.005635 13 C -0.001465 14 C -0.019472 21 O -0.217875 Electronic spatial extent (au): = 3328.8332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9997 Y= -0.0773 Z= 0.8717 Tot= 1.3287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4011 YY= -89.0044 ZZ= -86.2949 XY= 5.3937 XZ= 1.4524 YZ= 5.4200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8324 YY= -5.7710 ZZ= -3.0614 XY= 5.3937 XZ= 1.4524 YZ= 5.4200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.9186 YYY= -46.5267 ZZZ= -0.6463 XYY= 24.3187 XXY= -8.9215 XXZ= 26.0923 XZZ= 16.0232 YZZ= -9.5094 YYZ= 1.8589 XYZ= -1.6777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2436.1698 YYYY= -866.2462 ZZZZ= -326.1145 XXXY= 60.5428 XXXZ= 30.8238 YYYX= -18.4876 YYYZ= -0.6738 ZZZX= 2.3180 ZZZY= -3.7761 XXYY= -615.3327 XXZZ= -542.1013 YYZZ= -193.8777 XXYZ= 57.6877 YYXZ= 6.3879 ZZXY= -13.7673 N-N= 1.104708131174D+03 E-N=-9.681980351876D+03 KE= 3.124787238131D+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 observed\\0 ,1\C\C,1,1.547384818\C,2,1.519395525,1,112.3538005\O,3,1.216097934,2,1 24.5272668,1,-10.11560891,0\O,3,1.343005817,2,112.3955697,1,169.101943 7,0\H,5,0.976335367,3,106.7330563,2,179.198835,0\H,2,1.090622737,1,111 .3921917,3,124.2155258,0\Br,2,1.987192143,1,110.8911513,3,-118.5804211 ,0\C,1,1.516000471,2,112.0915098,3,-172.8580019,0\C,9,1.398878303,1,12 0.8395136,2,-95.25660364,0\C,10,1.395527029,9,120.462044,1,178.7859843 ,0\C,11,1.395491841,10,120.1283478,9,0.24911998,0\C,12,1.396370029,11, 119.672713,10,0.1104593,0\C,9,1.400351642,10,119.1626031,11,-0.4290914 8,0\H,14,1.085395513,9,119.3073731,10,-178.3307317,0\H,13,1.08688447,1 4,119.7071276,9,-179.599823,0\H,12,1.086788753,11,120.155409,10,179.73 14414,0\H,11,1.086720906,12,120.164259,13,-179.5225533,0\H,10,1.086503 959,11,119.8460717,12,-179.9927666,0\H,1,1.098071258,2,107.6988372,3,6 6.29044887,0\O,1,1.421125514,2,107.6063139,3,-53.3657878,0\H,21,0.9735 06733,1,105.7343263,2,68.85029943,0\\Version=EM64L-G09RevD.01\State=1- A\HF=-3145.7568183\RMSD=8.358e-09\Dipole=0.1245834,0.1360507,0.4891012 \Quadrupole=2.418791,-0.4597915,-1.9589995,0.6374234,7.2865326,2.89666 85\PG=C01 [X(C9H9Br1O3)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 8 minutes 19.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 8 06:34:17 2018.