Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199613/Gau-615830.inp" -scrdir="/scratch/webmo-1704971/199613/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 615831. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jan-2025 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C8H7OBr alpha-bromoacetophenone (H2O) ------------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 Br 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52671 B2 1.49994 B3 1.39956 B4 1.38633 B5 1.39328 B6 1.39076 B7 1.39924 B8 1.08248 B9 1.08319 B10 1.08354 B11 1.08332 B12 1.08222 B13 1.20841 B14 1.95297 B15 1.08832 B16 1.08832 A1 116.45401 A2 117.75656 A3 120.47419 A4 120.06555 A5 119.96393 A6 119.05354 A7 120.8013 A8 119.83169 A9 120.06338 A10 120.05161 A11 121.12953 A12 122.18448 A13 113.6394 A14 110.54946 A15 110.54946 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -60.16849 D14 60.16849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 estimate D2E/DX2 ! ! R2 R(1,15) 1.953 estimate D2E/DX2 ! ! R3 R(1,16) 1.0883 estimate D2E/DX2 ! ! R4 R(1,17) 1.0883 estimate D2E/DX2 ! ! R5 R(2,3) 1.4999 estimate D2E/DX2 ! ! R6 R(2,14) 1.2084 estimate D2E/DX2 ! ! R7 R(3,4) 1.3996 estimate D2E/DX2 ! ! R8 R(3,8) 1.3992 estimate D2E/DX2 ! ! R9 R(4,5) 1.3863 estimate D2E/DX2 ! ! R10 R(4,13) 1.0822 estimate D2E/DX2 ! ! R11 R(5,6) 1.3933 estimate D2E/DX2 ! ! R12 R(5,12) 1.0833 estimate D2E/DX2 ! ! R13 R(6,7) 1.3908 estimate D2E/DX2 ! ! R14 R(6,11) 1.0835 estimate D2E/DX2 ! ! R15 R(7,8) 1.3898 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0825 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.6394 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.5495 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.5495 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.6163 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.6163 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.6411 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.454 estimate D2E/DX2 ! ! A8 A(1,2,14) 122.1845 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.3615 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.7566 estimate D2E/DX2 ! ! A11 A(2,3,8) 123.1899 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.0535 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4742 estimate D2E/DX2 ! ! A14 A(3,4,13) 118.3963 estimate D2E/DX2 ! ! A15 A(5,4,13) 121.1295 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0655 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.8828 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0516 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9639 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0634 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.9727 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0357 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1326 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.8317 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.4071 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.8013 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.7916 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.1685 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 119.8315 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.1685 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -119.8315 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.526713 3 6 0 1.342880 0.000000 2.194903 4 6 0 1.374695 0.000000 3.594098 5 6 0 2.585191 0.000000 4.269836 6 6 0 3.782423 0.000000 3.557195 7 6 0 3.763032 0.000000 2.166575 8 6 0 2.550282 0.000000 1.487768 9 1 0 2.558693 0.000000 0.405322 10 1 0 4.692176 0.000000 1.609801 11 1 0 4.728515 0.000000 4.085381 12 1 0 2.598638 0.000000 5.353075 13 1 0 0.434636 0.000000 4.130273 14 8 0 -1.022721 0.000000 2.170368 15 35 0 -1.789095 0.000000 -0.783102 16 1 0 0.506937 0.884034 -0.382017 17 1 0 0.506937 -0.884034 -0.382017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526713 0.000000 3 C 2.573116 1.499935 0.000000 4 C 3.848029 2.482714 1.399557 0.000000 5 C 4.991464 3.769342 2.418405 1.386335 0.000000 6 C 5.192337 4.292969 2.794138 2.408011 1.393277 7 C 4.342172 3.817045 2.420318 2.782441 2.410605 8 C 2.952523 2.550579 1.399235 2.412184 2.782287 9 H 2.590598 2.793641 2.163516 3.401492 3.864605 10 H 4.960643 4.692912 3.400019 3.865633 3.393401 11 H 6.248935 5.376396 3.877683 3.389612 2.151246 12 H 5.950490 4.625362 3.398673 2.142904 1.083323 13 H 4.153079 2.639589 2.137888 1.082217 2.155079 14 O 2.399262 1.208408 2.365729 2.788299 4.174302 15 Br 1.952975 2.921661 4.321780 5.400875 6.683305 16 H 1.088319 2.163736 2.849708 4.164615 5.171112 17 H 1.088319 2.163736 2.849708 4.164615 5.171112 6 7 8 9 10 6 C 0.000000 7 C 1.390755 0.000000 8 C 2.408464 1.389799 0.000000 9 H 3.381098 2.133646 1.082479 0.000000 10 H 2.149417 1.083192 2.145368 2.450004 0.000000 11 H 1.083545 2.148016 3.390028 4.272114 2.475846 12 H 2.150938 3.392580 3.865610 4.947915 4.288940 13 H 3.396483 3.864496 3.385084 4.287993 4.947669 14 O 5.001270 4.785755 3.637622 3.992733 5.742324 15 Br 7.062577 6.287027 4.897657 4.507285 6.908897 16 H 5.198819 4.228356 2.907382 2.368781 4.718589 17 H 5.198819 4.228356 2.907382 2.368781 4.718589 11 12 13 14 15 11 H 0.000000 12 H 2.478593 0.000000 13 H 4.294114 2.485589 0.000000 14 O 6.061682 4.821190 2.442359 0.000000 15 Br 8.135193 7.543532 5.393165 3.051280 0.000000 16 H 6.209741 6.168308 4.598642 3.104197 2.492819 17 H 6.209741 6.168308 4.598642 3.104197 2.492819 16 17 16 H 0.000000 17 H 1.768068 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161946 -0.485967 0.000000 2 6 0 0.000000 0.504353 -0.000000 3 6 0 -1.379619 -0.084253 -0.000000 4 6 0 -2.465151 0.799138 -0.000000 5 6 0 -3.764642 0.316181 -0.000000 6 6 0 -3.998866 -1.057267 -0.000000 7 6 0 -2.927919 -1.944550 -0.000000 8 6 0 -1.624630 -1.461870 -0.000000 9 1 0 -0.806261 -2.170413 0.000000 10 1 0 -3.106870 -3.012858 -0.000000 11 1 0 -5.014549 -1.434702 -0.000000 12 1 0 -4.597793 1.008603 -0.000000 13 1 0 -2.263441 1.862391 -0.000000 14 8 0 0.173529 1.700237 -0.000000 15 35 0 2.918464 0.367705 0.000000 16 1 0 1.123860 -1.119585 0.884034 17 1 0 1.123860 -1.119585 -0.884034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4334632 0.3681551 0.3331930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 683.1166444737 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.161946 -0.485967 -0.000000 2 C 2 1.9255 1.100 0.000000 0.504353 0.000000 3 C 3 1.9255 1.100 -1.379619 -0.084253 0.000000 4 C 4 1.9255 1.100 -2.465151 0.799138 0.000000 5 C 5 1.9255 1.100 -3.764642 0.316181 -0.000000 6 C 6 1.9255 1.100 -3.998866 -1.057267 0.000000 7 C 7 1.9255 1.100 -2.927919 -1.944550 0.000000 8 C 8 1.9255 1.100 -1.624630 -1.461870 -0.000000 9 H 9 1.4430 1.100 -0.806261 -2.170413 -0.000000 10 H 10 1.4430 1.100 -3.106870 -3.012858 -0.000000 11 H 11 1.4430 1.100 -5.014549 -1.434702 -0.000000 12 H 12 1.4430 1.100 -4.597793 1.008603 -0.000000 13 H 13 1.4430 1.100 -2.263441 1.862391 0.000000 14 O 14 1.7500 1.100 0.173529 1.700237 0.000000 15 Br 15 2.0945 1.100 2.918464 0.367705 0.000000 16 H 16 1.4430 1.100 1.123860 -1.119585 0.884034 17 H 17 1.4430 1.100 1.123860 -1.119585 -0.884034 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.00D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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') (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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 7921875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 957 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 821 446. Error on total polarization charges = 0.01840 SCF Done: E(RB3LYP) = -2958.55318235 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0015 ********************************************************************** 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") 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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -482.82001 -62.47431 -56.29420 -56.29017 -56.29015 Alpha occ. eigenvalues -- -19.13531 -10.28766 -10.24041 -10.20131 -10.19643 Alpha occ. eigenvalues -- -10.19240 -10.19137 -10.18874 -10.18815 -8.69288 Alpha occ. eigenvalues -- -6.52414 -6.51126 -6.51115 -2.63437 -2.63067 Alpha occ. eigenvalues -- -2.63061 -2.62035 -2.62034 -1.07385 -0.87993 Alpha occ. eigenvalues -- -0.82826 -0.78302 -0.76722 -0.71644 -0.64136 Alpha occ. eigenvalues -- -0.62117 -0.56720 -0.53542 -0.49121 -0.48466 Alpha occ. eigenvalues -- -0.47820 -0.45738 -0.44944 -0.44013 -0.40943 Alpha occ. eigenvalues -- -0.39537 -0.37944 -0.37542 -0.36149 -0.29501 Alpha occ. eigenvalues -- -0.29473 -0.28375 -0.27674 -0.27466 Alpha virt. eigenvalues -- -0.07989 -0.02956 -0.02572 -0.00400 0.01330 Alpha virt. eigenvalues -- 0.01406 0.02526 0.03790 0.03840 0.04248 Alpha virt. eigenvalues -- 0.04545 0.05676 0.06206 0.06407 0.07315 Alpha virt. eigenvalues -- 0.07323 0.08663 0.08951 0.09593 0.10532 Alpha virt. eigenvalues -- 0.11399 0.12944 0.12992 0.13538 0.13797 Alpha virt. eigenvalues -- 0.14532 0.14914 0.15493 0.15663 0.15956 Alpha virt. eigenvalues -- 0.17066 0.17241 0.17951 0.19165 0.19563 Alpha virt. eigenvalues -- 0.20093 0.21041 0.21166 0.21744 0.22126 Alpha virt. eigenvalues -- 0.22755 0.23270 0.24264 0.25353 0.25668 Alpha virt. eigenvalues -- 0.26261 0.27218 0.27949 0.28014 0.28757 Alpha virt. eigenvalues -- 0.29000 0.31180 0.31636 0.31895 0.32741 Alpha virt. eigenvalues -- 0.32834 0.33295 0.34634 0.34907 0.36696 Alpha virt. eigenvalues -- 0.37928 0.41216 0.41563 0.43935 0.45115 Alpha virt. eigenvalues -- 0.45614 0.46781 0.48039 0.48609 0.50158 Alpha virt. eigenvalues -- 0.50708 0.51657 0.52082 0.52743 0.53470 Alpha virt. eigenvalues -- 0.54254 0.55549 0.55629 0.58247 0.58966 Alpha virt. eigenvalues -- 0.59079 0.60423 0.61579 0.62187 0.62916 Alpha virt. eigenvalues -- 0.63172 0.64230 0.65624 0.66950 0.68498 Alpha virt. eigenvalues -- 0.69138 0.70227 0.71005 0.71280 0.72216 Alpha virt. eigenvalues -- 0.72964 0.74439 0.75241 0.77190 0.77642 Alpha virt. eigenvalues -- 0.78616 0.79415 0.80874 0.81760 0.82612 Alpha virt. eigenvalues -- 0.82834 0.83471 0.84678 0.85199 0.87992 Alpha virt. eigenvalues -- 0.91152 0.94122 0.97079 0.99402 1.00176 Alpha virt. eigenvalues -- 1.01532 1.04731 1.06304 1.09207 1.09859 Alpha virt. eigenvalues -- 1.09945 1.13943 1.15602 1.15690 1.16290 Alpha virt. eigenvalues -- 1.19337 1.19512 1.20445 1.24609 1.24830 Alpha virt. eigenvalues -- 1.27785 1.29197 1.30590 1.31786 1.32343 Alpha virt. eigenvalues -- 1.32366 1.33342 1.35193 1.37198 1.41225 Alpha virt. eigenvalues -- 1.47821 1.49478 1.49968 1.53452 1.55816 Alpha virt. eigenvalues -- 1.57111 1.58374 1.60334 1.62910 1.65221 Alpha virt. eigenvalues -- 1.68291 1.71003 1.71475 1.76691 1.77318 Alpha virt. eigenvalues -- 1.79142 1.82601 1.82890 1.86421 1.89122 Alpha virt. eigenvalues -- 1.90925 1.92122 1.92966 1.95927 1.97716 Alpha virt. eigenvalues -- 1.98788 2.01923 2.04509 2.08098 2.15447 Alpha virt. eigenvalues -- 2.17690 2.19540 2.21227 2.23815 2.25193 Alpha virt. eigenvalues -- 2.29031 2.32750 2.33929 2.36970 2.45587 Alpha virt. eigenvalues -- 2.55502 2.59372 2.62848 2.65053 2.65628 Alpha virt. eigenvalues -- 2.66576 2.70388 2.73408 2.74981 2.76550 Alpha virt. eigenvalues -- 2.77029 2.79038 2.81933 2.82527 2.82955 Alpha virt. eigenvalues -- 2.85299 2.91932 2.93941 2.97937 3.01324 Alpha virt. eigenvalues -- 3.05882 3.06170 3.09185 3.10078 3.11391 Alpha virt. eigenvalues -- 3.14571 3.17468 3.18403 3.21418 3.27193 Alpha virt. eigenvalues -- 3.27702 3.27760 3.29099 3.29809 3.33405 Alpha virt. eigenvalues -- 3.34682 3.38050 3.38185 3.38262 3.42389 Alpha virt. eigenvalues -- 3.44635 3.45256 3.46712 3.51651 3.52632 Alpha virt. eigenvalues -- 3.54288 3.56516 3.58660 3.59133 3.60810 Alpha virt. eigenvalues -- 3.61485 3.62679 3.63766 3.66087 3.68084 Alpha virt. eigenvalues -- 3.73776 3.75147 3.76194 3.79843 3.83228 Alpha virt. eigenvalues -- 3.86289 3.87901 3.90767 3.91756 3.93775 Alpha virt. eigenvalues -- 3.96453 4.03491 4.07592 4.08917 4.15778 Alpha virt. eigenvalues -- 4.16323 4.33412 4.52958 4.56981 4.64435 Alpha virt. eigenvalues -- 4.81788 4.89470 5.06044 5.28771 5.36194 Alpha virt. eigenvalues -- 6.04375 6.19292 6.22499 6.26511 6.32751 Alpha virt. eigenvalues -- 6.38520 6.79722 6.82206 6.87054 7.03287 Alpha virt. eigenvalues -- 7.23098 7.27508 7.55678 7.61821 7.75655 Alpha virt. eigenvalues -- 23.65437 23.89272 23.97504 23.99992 24.07509 Alpha virt. eigenvalues -- 24.10518 24.15386 24.17295 48.04747 50.03570 Alpha virt. eigenvalues -- 289.76494 289.82547 290.004011020.87083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.750173 -0.706360 0.588933 -0.204091 0.016582 -0.012047 2 C -0.706360 7.890351 -2.430416 0.333559 -0.074996 0.040840 3 C 0.588933 -2.430416 8.505366 -0.354336 -0.167231 -0.636880 4 C -0.204091 0.333559 -0.354336 7.468936 -0.265501 0.104367 5 C 0.016582 -0.074996 -0.167231 -0.265501 6.231315 0.303224 6 C -0.012047 0.040840 -0.636880 0.104367 0.303224 5.422741 7 C -0.139278 0.107127 0.006910 -0.527174 0.201337 0.208335 8 C 0.062730 0.490014 -0.406153 -1.172021 -0.387714 0.308399 9 H -0.006074 -0.005388 -0.080436 0.007957 -0.000455 0.018808 10 H 0.002489 -0.002255 0.034655 -0.005578 0.020501 -0.084775 11 H 0.000030 0.000549 -0.005191 0.028863 -0.083554 0.455817 12 H 0.000191 0.002228 0.026843 -0.067449 0.450687 -0.083744 13 H 0.002540 -0.005703 -0.099501 0.463283 -0.047480 0.030322 14 O 0.053241 0.009173 0.155559 0.047928 0.071224 -0.005406 15 Br 0.197367 0.054213 -0.052020 -0.013892 0.000960 -0.000560 16 H 0.424567 -0.042590 0.004848 0.010956 -0.000554 -0.000341 17 H 0.424567 -0.042590 0.004848 0.010956 -0.000554 -0.000341 7 8 9 10 11 12 1 C -0.139278 0.062730 -0.006074 0.002489 0.000030 0.000191 2 C 0.107127 0.490014 -0.005388 -0.002255 0.000549 0.002228 3 C 0.006910 -0.406153 -0.080436 0.034655 -0.005191 0.026843 4 C -0.527174 -1.172021 0.007957 -0.005578 0.028863 -0.067449 5 C 0.201337 -0.387714 -0.000455 0.020501 -0.083554 0.450687 6 C 0.208335 0.308399 0.018808 -0.084775 0.455817 -0.083744 7 C 6.696115 -0.502491 -0.041115 0.428734 -0.079353 0.026304 8 C -0.502491 8.156145 0.436702 -0.048577 0.026889 -0.010835 9 H -0.041115 0.436702 0.550133 -0.005321 -0.000335 0.000093 10 H 0.428734 -0.048577 -0.005321 0.550500 -0.005010 -0.000326 11 H -0.079353 0.026889 -0.000335 -0.005010 0.550056 -0.005061 12 H 0.026304 -0.010835 0.000093 -0.000326 -0.005061 0.552342 13 H -0.009628 0.004602 -0.000335 0.000087 -0.000310 -0.005247 14 O -0.014693 -0.161847 0.000816 0.000022 0.000003 0.000164 15 Br 0.007264 0.013481 0.000863 0.000000 0.000002 -0.000015 16 H -0.005146 -0.018058 -0.001257 0.000010 0.000000 -0.000000 17 H -0.005146 -0.018058 -0.001257 0.000010 0.000000 -0.000000 13 14 15 16 17 1 C 0.002540 0.053241 0.197367 0.424567 0.424567 2 C -0.005703 0.009173 0.054213 -0.042590 -0.042590 3 C -0.099501 0.155559 -0.052020 0.004848 0.004848 4 C 0.463283 0.047928 -0.013892 0.010956 0.010956 5 C -0.047480 0.071224 0.000960 -0.000554 -0.000554 6 C 0.030322 -0.005406 -0.000560 -0.000341 -0.000341 7 C -0.009628 -0.014693 0.007264 -0.005146 -0.005146 8 C 0.004602 -0.161847 0.013481 -0.018058 -0.018058 9 H -0.000335 0.000816 0.000863 -0.001257 -0.001257 10 H 0.000087 0.000022 0.000000 0.000010 0.000010 11 H -0.000310 0.000003 0.000002 0.000000 0.000000 12 H -0.005247 0.000164 -0.000015 -0.000000 -0.000000 13 H 0.530775 0.006793 0.000163 0.000038 0.000038 14 O 0.006793 8.346399 -0.021230 -0.001012 -0.001012 15 Br 0.000163 -0.021230 34.909550 -0.037566 -0.037566 16 H 0.000038 -0.001012 -0.037566 0.496241 -0.034852 17 H 0.000038 -0.001012 -0.037566 -0.034852 0.496241 Mulliken charges: 1 1 C -0.455559 2 C 0.382243 3 C 0.904202 4 C 0.133236 5 C -0.267789 6 C -0.068758 7 C -0.358101 8 C -0.773209 9 H 0.126602 10 H 0.114833 11 H 0.116604 12 H 0.113826 13 H 0.129564 14 O -0.486121 15 Br -0.021011 16 H 0.204718 17 H 0.204718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046123 2 C 0.382243 3 C 0.904202 4 C 0.262800 5 C -0.153963 6 C 0.047847 7 C -0.243269 8 C -0.646606 14 O -0.486121 15 Br -0.021011 Electronic spatial extent (au): = 2899.6975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0913 Y= -4.7850 Z= 0.0000 Tot= 6.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5739 YY= -69.9618 ZZ= -73.3391 XY= -0.7348 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7177 YY= -0.6702 ZZ= -4.0475 XY= -0.7348 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4609 YYY= -8.3197 ZZZ= -0.0000 XYY= 14.6624 XXY= -0.5193 XXZ= 0.0000 XZZ= 41.4135 YZZ= 6.2093 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2557.4538 YYYY= -519.4113 ZZZZ= -92.1118 XXXY= -155.4843 XXXZ= 0.0000 YYYX= -192.2944 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -513.2283 XXZZ= -537.3410 YYZZ= -111.7700 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -80.9464 N-N= 6.831166444737D+02 E-N=-8.414605870987D+03 KE= 2.954153539456D+03 Symmetry A' KE= 2.565529704466D+03 Symmetry A" KE= 3.886238349899D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003575555 0.000000000 0.002022336 2 6 0.008764137 0.000000000 -0.004625456 3 6 -0.001678314 -0.000000000 -0.000755517 4 6 -0.000651711 0.000000000 0.000090563 5 6 -0.000748405 -0.000000000 0.001418688 6 6 0.000577045 -0.000000000 0.000179353 7 6 0.000239044 0.000000000 -0.000516047 8 6 -0.000274473 -0.000000000 -0.002034277 9 1 0.000243137 0.000000000 0.000230400 10 1 -0.000299931 0.000000000 -0.000017800 11 1 -0.000179944 0.000000000 -0.000014001 12 1 0.000004558 -0.000000000 -0.000113100 13 1 0.000690708 -0.000000000 0.000848366 14 8 -0.007260745 -0.000000000 0.003914914 15 35 -0.001823253 0.000000000 -0.000715897 16 1 -0.000588704 -0.000256894 0.000043737 17 1 -0.000588704 0.000256894 0.000043737 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764137 RMS 0.001982918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008229893 RMS 0.001094284 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00413 0.00553 0.00767 0.01688 0.02112 Eigenvalues --- 0.02157 0.02180 0.02193 0.02202 0.02212 Eigenvalues --- 0.02218 0.02232 0.06773 0.07370 0.15890 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22355 Eigenvalues --- 0.23475 0.25000 0.25000 0.25000 0.29729 Eigenvalues --- 0.32384 0.35008 0.35008 0.35569 0.35596 Eigenvalues --- 0.35611 0.35696 0.35728 0.42150 0.42579 Eigenvalues --- 0.46097 0.46399 0.47123 0.47723 1.00709 RFO step: Lambda=-1.75794969D-04 EMin= 4.12587375D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00668833 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 2.83D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88507 -0.00139 0.00000 -0.00468 -0.00468 2.88039 R2 3.69059 0.00196 0.00000 0.01230 0.01230 3.70289 R3 2.05663 -0.00050 0.00000 -0.00142 -0.00142 2.05520 R4 2.05663 -0.00050 0.00000 -0.00142 -0.00142 2.05520 R5 2.83447 -0.00217 0.00000 -0.00669 -0.00669 2.82778 R6 2.28356 0.00823 0.00000 0.00817 0.00817 2.29173 R7 2.64478 0.00144 0.00000 0.00320 0.00320 2.64798 R8 2.64417 0.00055 0.00000 0.00121 0.00121 2.64538 R9 2.61979 0.00001 0.00000 0.00005 0.00005 2.61985 R10 2.04509 -0.00018 0.00000 -0.00050 -0.00050 2.04459 R11 2.63291 0.00082 0.00000 0.00173 0.00173 2.63464 R12 2.04718 -0.00011 0.00000 -0.00032 -0.00032 2.04687 R13 2.62815 0.00096 0.00000 0.00199 0.00199 2.63014 R14 2.04760 -0.00016 0.00000 -0.00046 -0.00046 2.04714 R15 2.62634 0.00009 0.00000 0.00016 0.00016 2.62650 R16 2.04694 -0.00025 0.00000 -0.00070 -0.00070 2.04624 R17 2.04559 -0.00023 0.00000 -0.00064 -0.00064 2.04495 A1 1.98338 -0.00042 0.00000 -0.00272 -0.00272 1.98067 A2 1.92945 0.00028 0.00000 0.00214 0.00213 1.93158 A3 1.92945 0.00028 0.00000 0.00214 0.00213 1.93158 A4 1.86081 -0.00014 0.00000 -0.00239 -0.00239 1.85841 A5 1.86081 -0.00014 0.00000 -0.00239 -0.00239 1.85841 A6 1.89615 0.00013 0.00000 0.00320 0.00319 1.89934 A7 2.03251 -0.00084 0.00000 -0.00336 -0.00336 2.02914 A8 2.13252 -0.00021 0.00000 -0.00085 -0.00085 2.13167 A9 2.11816 0.00105 0.00000 0.00421 0.00421 2.12237 A10 2.05524 0.00113 0.00000 0.00443 0.00443 2.05967 A11 2.15007 -0.00167 0.00000 -0.00676 -0.00676 2.14331 A12 2.07788 0.00054 0.00000 0.00233 0.00233 2.08021 A13 2.10267 -0.00012 0.00000 -0.00035 -0.00035 2.10232 A14 2.06640 0.00116 0.00000 0.00706 0.00706 2.07346 A15 2.11411 -0.00104 0.00000 -0.00671 -0.00671 2.10740 A16 2.09554 -0.00039 0.00000 -0.00170 -0.00170 2.09383 A17 2.09235 0.00020 0.00000 0.00088 0.00088 2.09323 A18 2.09530 0.00019 0.00000 0.00082 0.00082 2.09612 A19 2.09377 0.00033 0.00000 0.00144 0.00144 2.09520 A20 2.09550 -0.00025 0.00000 -0.00121 -0.00121 2.09429 A21 2.09392 -0.00009 0.00000 -0.00023 -0.00023 2.09369 A22 2.09502 0.00023 0.00000 0.00096 0.00096 2.09598 A23 2.09671 0.00006 0.00000 0.00060 0.00060 2.09731 A24 2.09146 -0.00029 0.00000 -0.00156 -0.00156 2.08990 A25 2.10150 -0.00060 0.00000 -0.00268 -0.00268 2.09882 A26 2.10838 0.00055 0.00000 0.00291 0.00291 2.11129 A27 2.07331 0.00005 0.00000 -0.00023 -0.00023 2.07308 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.05014 -0.00026 0.00000 -0.00340 -0.00340 -1.05354 D4 2.09145 -0.00026 0.00000 -0.00340 -0.00340 2.08805 D5 1.05014 0.00026 0.00000 0.00340 0.00340 1.05354 D6 -2.09145 0.00026 0.00000 0.00340 0.00340 -2.08805 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008230 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.023334 0.001800 NO RMS Displacement 0.006694 0.001200 NO Predicted change in Energy=-8.796068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010245 0.000000 0.003065 2 6 0 0.000984 -0.000000 1.527274 3 6 0 1.338884 0.000000 2.197519 4 6 0 1.373139 -0.000000 3.598352 5 6 0 2.585052 -0.000000 4.271603 6 6 0 3.780372 0.000000 3.553984 7 6 0 3.757719 0.000000 2.162358 8 6 0 2.543964 0.000000 1.485175 9 1 0 2.551136 0.000000 0.403059 10 1 0 4.684911 0.000000 1.603055 11 1 0 4.727601 0.000000 4.079626 12 1 0 2.601690 -0.000000 5.354630 13 1 0 0.438050 -0.000000 4.142620 14 8 0 -1.029846 -0.000000 2.166108 15 35 0 -1.782164 -0.000000 -0.788674 16 1 0 0.515742 0.884434 -0.377792 17 1 0 0.515742 -0.884434 -0.377792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524237 0.000000 3 C 2.565329 1.496397 0.000000 4 C 3.844940 2.484385 1.401251 0.000000 5 C 4.984982 3.769449 2.419660 1.386362 0.000000 6 C 5.179082 4.288511 2.793002 2.407643 1.394190 7 C 4.325056 3.810037 2.419090 2.783577 2.413309 8 C 2.935368 2.543329 1.399876 2.415854 2.786731 9 H 2.572182 2.786958 2.165558 3.405521 3.868693 10 H 4.940898 4.684540 3.398424 3.866400 3.395667 11 H 6.234725 5.371722 3.876303 3.388811 2.151132 12 H 5.945993 4.627345 3.400298 2.143327 1.083155 13 H 4.161602 2.651615 2.143577 1.081952 2.150873 14 O 2.400113 1.212732 2.368938 2.797437 4.183371 15 Br 1.959485 2.922881 4.319525 5.403881 6.684233 16 H 1.087567 2.162516 2.844647 4.162580 5.165379 17 H 1.087567 2.162516 2.844647 4.162580 5.165379 6 7 8 9 10 6 C 0.000000 7 C 1.391810 0.000000 8 C 2.410120 1.389884 0.000000 9 H 3.382212 2.133302 1.082140 0.000000 10 H 2.150423 1.082823 2.144189 2.448058 0.000000 11 H 1.083301 2.148624 3.391083 4.272487 2.476939 12 H 2.152120 3.395144 3.869886 4.951830 4.291169 13 H 3.393761 3.865442 3.390707 4.295283 4.948255 14 O 5.006435 4.787566 3.638102 3.991462 5.742427 15 Br 7.056947 6.276854 4.887308 4.494187 6.895174 16 H 5.186415 4.212481 2.892500 2.352611 4.699782 17 H 5.186415 4.212481 2.892500 2.352611 4.699782 11 12 13 14 15 11 H 0.000000 12 H 2.478938 0.000000 13 H 4.290013 2.479981 0.000000 14 O 6.067103 4.832672 2.461974 0.000000 15 Br 8.128800 7.547076 5.408051 3.049053 0.000000 16 H 6.196011 6.163933 4.606776 3.105236 2.496281 17 H 6.196011 6.163933 4.606776 3.105236 2.496281 16 17 16 H 0.000000 17 H 1.768867 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150643 -0.493185 -0.000000 2 6 0 0.000000 0.506475 0.000000 3 6 0 -1.379927 -0.072321 0.000000 4 6 0 -2.465282 0.813968 0.000000 5 6 0 -3.765443 0.332737 0.000000 6 6 0 -3.999311 -1.041698 0.000000 7 6 0 -2.928497 -1.930796 0.000000 8 6 0 -1.624154 -1.450729 0.000000 9 1 0 -0.807640 -2.160893 -0.000000 10 1 0 -3.107888 -2.998656 0.000000 11 1 0 -5.015081 -1.418199 0.000000 12 1 0 -4.598153 1.025427 0.000000 13 1 0 -2.269339 1.878029 0.000000 14 8 0 0.186531 1.704776 0.000000 15 35 0 2.918765 0.351401 -0.000000 16 1 0 1.110461 -1.124822 0.884434 17 1 0 1.110461 -1.124822 -0.884434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4226059 0.3687123 0.3335471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 682.9997989390 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.150643 -0.493185 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.506475 0.000000 3 C 3 1.9255 1.100 -1.379927 -0.072321 0.000000 4 C 4 1.9255 1.100 -2.465282 0.813968 0.000000 5 C 5 1.9255 1.100 -3.765443 0.332737 -0.000000 6 C 6 1.9255 1.100 -3.999311 -1.041698 0.000000 7 C 7 1.9255 1.100 -2.928497 -1.930796 0.000000 8 C 8 1.9255 1.100 -1.624154 -1.450729 0.000000 9 H 9 1.4430 1.100 -0.807640 -2.160893 0.000000 10 H 10 1.4430 1.100 -3.107888 -2.998656 0.000000 11 H 11 1.4430 1.100 -5.015081 -1.418199 0.000000 12 H 12 1.4430 1.100 -4.598153 1.025427 0.000000 13 H 13 1.4430 1.100 -2.269339 1.878029 0.000000 14 O 14 1.7500 1.100 0.186531 1.704776 0.000000 15 Br 15 2.0945 1.100 2.918765 0.351401 -0.000000 16 H 16 1.4430 1.100 1.110461 -1.124822 0.884434 17 H 17 1.4430 1.100 1.110461 -1.124822 -0.884434 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.98D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199613/Gau-615831.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002365 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") 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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. 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. Inv3: Mode=1 IEnd= 7912128. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 957 748. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1293 551. Error on total polarization charges = 0.01840 SCF Done: E(RB3LYP) = -2958.55328439 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000776597 -0.000000000 0.000853902 2 6 0.003061122 0.000000000 -0.001398709 3 6 -0.001392510 0.000000000 0.000181536 4 6 -0.000046657 0.000000000 -0.000395365 5 6 -0.000102171 0.000000000 0.000094171 6 6 0.000138131 0.000000000 -0.000183406 7 6 0.000054908 -0.000000000 0.000194526 8 6 0.000093104 -0.000000000 -0.000214366 9 1 0.000122871 -0.000000000 0.000191773 10 1 0.000025133 0.000000000 0.000034833 11 1 0.000022434 0.000000000 -0.000021333 12 1 0.000021295 0.000000000 -0.000064322 13 1 0.000105179 -0.000000000 0.000126331 14 8 -0.001845138 -0.000000000 0.001160491 15 35 -0.000202594 -0.000000000 -0.000185757 16 1 -0.000415852 0.000016197 -0.000187152 17 1 -0.000415852 -0.000016197 -0.000187152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061122 RMS 0.000630697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178039 RMS 0.000319694 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-8.80D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4466D-02 Trust test= 1.16D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00553 0.00767 0.01689 0.02112 Eigenvalues --- 0.02157 0.02179 0.02193 0.02202 0.02212 Eigenvalues --- 0.02218 0.02232 0.06771 0.06795 0.14489 Eigenvalues --- 0.15954 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16353 0.21973 0.22026 0.22375 Eigenvalues --- 0.23599 0.24314 0.25000 0.28455 0.29918 Eigenvalues --- 0.31069 0.34973 0.35008 0.35574 0.35590 Eigenvalues --- 0.35621 0.35693 0.35739 0.42091 0.42685 Eigenvalues --- 0.46019 0.46902 0.47700 0.48072 0.88324 RFO step: Lambda=-2.29730802D-05 EMin= 4.12587375D-03 Quartic linear search produced a step of 0.20936. Iteration 1 RMS(Cart)= 0.00350275 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 ClnCor: largest displacement from symmetrization is 5.35D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88039 -0.00029 -0.00098 -0.00081 -0.00179 2.87860 R2 3.70289 0.00026 0.00258 0.00111 0.00369 3.70657 R3 2.05520 -0.00011 -0.00030 -0.00028 -0.00058 2.05462 R4 2.05520 -0.00011 -0.00030 -0.00028 -0.00058 2.05462 R5 2.82778 -0.00089 -0.00140 -0.00281 -0.00421 2.82357 R6 2.29173 0.00218 0.00171 0.00198 0.00369 2.29542 R7 2.64798 -0.00018 0.00067 -0.00071 -0.00004 2.64794 R8 2.64538 0.00033 0.00025 0.00080 0.00106 2.64644 R9 2.61985 0.00005 0.00001 0.00011 0.00012 2.61997 R10 2.04459 -0.00003 -0.00011 -0.00005 -0.00015 2.04444 R11 2.63464 0.00005 0.00036 -0.00002 0.00034 2.63498 R12 2.04687 -0.00006 -0.00007 -0.00019 -0.00026 2.04661 R13 2.63014 -0.00026 0.00042 -0.00082 -0.00040 2.62974 R14 2.04714 0.00001 -0.00010 0.00007 -0.00003 2.04711 R15 2.62650 0.00011 0.00003 0.00029 0.00032 2.62682 R16 2.04624 0.00000 -0.00015 0.00006 -0.00009 2.04615 R17 2.04495 -0.00019 -0.00013 -0.00060 -0.00074 2.04421 A1 1.98067 -0.00001 -0.00057 -0.00081 -0.00138 1.97929 A2 1.93158 0.00032 0.00045 0.00281 0.00325 1.93483 A3 1.93158 0.00032 0.00045 0.00281 0.00325 1.93483 A4 1.85841 -0.00034 -0.00050 -0.00379 -0.00429 1.85412 A5 1.85841 -0.00034 -0.00050 -0.00379 -0.00429 1.85412 A6 1.89934 0.00001 0.00067 0.00247 0.00311 1.90245 A7 2.02914 0.00088 -0.00070 0.00452 0.00381 2.03296 A8 2.13167 -0.00043 -0.00018 -0.00201 -0.00219 2.12948 A9 2.12237 -0.00045 0.00088 -0.00251 -0.00163 2.12074 A10 2.05967 -0.00000 0.00093 -0.00036 0.00057 2.06023 A11 2.14331 0.00021 -0.00142 0.00149 0.00007 2.14338 A12 2.08021 -0.00021 0.00049 -0.00113 -0.00064 2.07957 A13 2.10232 0.00009 -0.00007 0.00049 0.00042 2.10274 A14 2.07346 0.00012 0.00148 0.00050 0.00198 2.07545 A15 2.10740 -0.00021 -0.00140 -0.00100 -0.00240 2.10500 A16 2.09383 0.00008 -0.00036 0.00047 0.00011 2.09394 A17 2.09323 -0.00002 0.00019 -0.00009 0.00009 2.09332 A18 2.09612 -0.00006 0.00017 -0.00037 -0.00020 2.09592 A19 2.09520 -0.00007 0.00030 -0.00055 -0.00025 2.09495 A20 2.09429 0.00006 -0.00025 0.00050 0.00025 2.09455 A21 2.09369 0.00001 -0.00005 0.00005 0.00000 2.09369 A22 2.09598 0.00003 0.00020 0.00010 0.00030 2.09628 A23 2.09731 -0.00006 0.00012 -0.00048 -0.00036 2.09695 A24 2.08990 0.00003 -0.00033 0.00038 0.00006 2.08996 A25 2.09882 0.00007 -0.00056 0.00062 0.00006 2.09889 A26 2.11129 0.00010 0.00061 0.00055 0.00116 2.11245 A27 2.07308 -0.00016 -0.00005 -0.00118 -0.00123 2.07185 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05354 -0.00022 -0.00071 -0.00342 -0.00414 -1.05768 D4 2.08805 -0.00022 -0.00071 -0.00342 -0.00414 2.08391 D5 1.05354 0.00022 0.00071 0.00342 0.00414 1.05768 D6 -2.08805 0.00022 0.00071 0.00342 0.00414 -2.08391 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.010567 0.001800 NO RMS Displacement 0.003500 0.001200 NO Predicted change in Energy=-1.432793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010045 0.000000 0.002244 2 6 0 0.004712 -0.000000 1.525522 3 6 0 1.339790 0.000000 2.196426 4 6 0 1.373103 -0.000000 3.597261 5 6 0 2.584337 -0.000000 4.271867 6 6 0 3.780674 0.000000 3.555592 7 6 0 3.759342 0.000000 2.164157 8 6 0 2.546285 0.000000 1.485378 9 1 0 2.556129 0.000000 0.403672 10 1 0 4.687225 0.000000 1.606088 11 1 0 4.727388 0.000000 4.082124 12 1 0 2.599888 -0.000000 5.354775 13 1 0 0.438798 -0.000000 4.142712 14 8 0 -1.027528 -0.000000 2.165784 15 35 0 -1.787268 -0.000000 -0.783181 16 1 0 0.510150 0.885168 -0.383124 17 1 0 0.510150 -0.885168 -0.383124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523288 0.000000 3 C 2.565668 1.494170 0.000000 4 C 3.844746 2.482860 1.401231 0.000000 5 C 4.985645 3.767874 2.419990 1.386428 0.000000 6 C 5.181112 4.287082 2.793788 2.407932 1.394371 7 C 4.327944 3.808557 2.419768 2.783510 2.413105 8 C 2.938061 2.541891 1.400436 2.415866 2.786749 9 H 2.577535 2.787163 2.166436 3.405666 3.868298 10 H 4.944525 4.683206 3.399091 3.866287 3.395367 11 H 6.236887 5.370278 3.877072 3.389148 2.151435 12 H 5.946165 4.625810 3.400444 2.143329 1.083020 13 H 4.162608 2.652945 2.144719 1.081870 2.149423 14 O 2.399471 1.214683 2.367516 2.795023 4.181047 15 Br 1.961435 2.922551 4.319323 5.401501 6.683146 16 H 1.087260 2.163774 2.850596 4.167934 5.172496 17 H 1.087260 2.163774 2.850596 4.167934 5.172496 6 7 8 9 10 6 C 0.000000 7 C 1.391598 0.000000 8 C 2.410291 1.390054 0.000000 9 H 3.381437 2.132377 1.081751 0.000000 10 H 2.149977 1.082778 2.144340 2.446911 0.000000 11 H 1.083284 2.148421 3.391210 4.271461 2.476362 12 H 2.152049 3.394757 3.869769 4.951297 4.290645 13 H 3.393058 3.865320 3.391597 4.296919 4.948090 14 O 5.005035 4.786871 3.638007 3.993449 5.742096 15 Br 7.058820 6.281058 4.891426 4.502634 6.901280 16 H 5.195511 4.222489 2.901838 2.364022 4.710461 17 H 5.195511 4.222489 2.901838 2.364022 4.710461 11 12 13 14 15 11 H 0.000000 12 H 2.479092 0.000000 13 H 4.289018 2.477782 0.000000 14 O 6.065594 4.829888 2.461374 0.000000 15 Br 8.130925 7.544644 5.405534 3.045259 0.000000 16 H 6.205406 6.170414 4.612137 3.105625 2.494333 17 H 6.205406 6.170414 4.612137 3.105625 2.494333 16 17 16 H 0.000000 17 H 1.770335 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151527 -0.496794 -0.000000 2 6 0 -0.000000 0.500398 0.000000 3 6 0 -1.379148 -0.074490 0.000000 4 6 0 -2.463030 0.813568 0.000000 5 6 0 -3.764242 0.334997 0.000000 6 6 0 -4.001125 -1.039105 0.000000 7 6 0 -2.932182 -1.930120 0.000000 8 6 0 -1.626618 -1.452888 0.000000 9 1 0 -0.812847 -2.165602 0.000000 10 1 0 -3.113995 -2.997524 0.000000 11 1 0 -5.017600 -1.413649 0.000000 12 1 0 -4.595481 1.029241 0.000000 13 1 0 -2.267463 1.877615 0.000000 14 8 0 0.187531 1.700517 0.000000 15 35 0 2.918877 0.353911 -0.000000 16 1 0 1.117668 -1.127244 0.885168 17 1 0 1.117668 -1.127244 -0.885168 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4287548 0.3685580 0.3334803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 682.9695343598 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.151527 -0.496794 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.500398 0.000000 3 C 3 1.9255 1.100 -1.379148 -0.074490 0.000000 4 C 4 1.9255 1.100 -2.463030 0.813568 0.000000 5 C 5 1.9255 1.100 -3.764242 0.334997 0.000000 6 C 6 1.9255 1.100 -4.001125 -1.039105 0.000000 7 C 7 1.9255 1.100 -2.932182 -1.930120 0.000000 8 C 8 1.9255 1.100 -1.626618 -1.452888 0.000000 9 H 9 1.4430 1.100 -0.812847 -2.165602 0.000000 10 H 10 1.4430 1.100 -3.113995 -2.997524 0.000000 11 H 11 1.4430 1.100 -5.017600 -1.413649 0.000000 12 H 12 1.4430 1.100 -4.595481 1.029241 0.000000 13 H 13 1.4430 1.100 -2.267463 1.877615 0.000000 14 O 14 1.7500 1.100 0.187531 1.700517 0.000000 15 Br 15 2.0945 1.100 2.918877 0.353911 -0.000000 16 H 16 1.4430 1.100 1.117668 -1.127244 0.885168 17 H 17 1.4430 1.100 1.117668 -1.127244 -0.885168 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.98D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199613/Gau-615831.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000016 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") 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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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. Inv3: Mode=1 IEnd= 7873200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 957 907. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1292 552. Error on total polarization charges = 0.01840 SCF Done: E(RB3LYP) = -2958.55329805 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097429 0.000000000 0.000204089 2 6 0.000123289 -0.000000000 0.000058513 3 6 -0.000295216 0.000000000 0.000039975 4 6 0.000173726 0.000000000 0.000037750 5 6 0.000050750 0.000000000 -0.000169832 6 6 -0.000034784 0.000000000 -0.000015710 7 6 -0.000067341 0.000000000 0.000033271 8 6 0.000071935 0.000000000 0.000266915 9 1 -0.000086475 -0.000000000 -0.000122394 10 1 0.000031233 0.000000000 -0.000020645 11 1 0.000021707 -0.000000000 0.000001739 12 1 -0.000011409 -0.000000000 0.000018547 13 1 -0.000043582 0.000000000 -0.000081292 14 8 0.000129175 0.000000000 -0.000086007 15 35 -0.000015986 0.000000000 -0.000094938 16 1 0.000025204 0.000004365 -0.000034991 17 1 0.000025204 -0.000004365 -0.000034991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295216 RMS 0.000085805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229167 RMS 0.000065871 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-05 DEPred=-1.43D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.0454D-01 4.4988D-02 Trust test= 9.53D-01 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00413 0.00553 0.00767 0.01689 0.02112 Eigenvalues --- 0.02156 0.02179 0.02193 0.02202 0.02212 Eigenvalues --- 0.02218 0.02232 0.06805 0.06810 0.13919 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16206 0.16401 0.21971 0.22044 0.22458 Eigenvalues --- 0.23374 0.23987 0.25055 0.28775 0.29947 Eigenvalues --- 0.30878 0.35008 0.35022 0.35576 0.35597 Eigenvalues --- 0.35637 0.35729 0.35927 0.42189 0.42712 Eigenvalues --- 0.46154 0.46982 0.47752 0.48015 0.90553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25143181D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98533 0.01467 Iteration 1 RMS(Cart)= 0.00108557 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.07D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87860 -0.00003 0.00003 -0.00019 -0.00016 2.87843 R2 3.70657 0.00005 -0.00005 0.00048 0.00043 3.70700 R3 2.05462 0.00003 0.00001 0.00005 0.00006 2.05469 R4 2.05462 0.00003 0.00001 0.00005 0.00006 2.05469 R5 2.82357 -0.00018 0.00006 -0.00072 -0.00066 2.82291 R6 2.29542 -0.00016 -0.00005 0.00002 -0.00003 2.29539 R7 2.64794 -0.00012 0.00000 -0.00025 -0.00025 2.64769 R8 2.64644 -0.00008 -0.00002 -0.00013 -0.00014 2.64630 R9 2.61997 -0.00002 -0.00000 -0.00004 -0.00004 2.61992 R10 2.04444 -0.00000 0.00000 -0.00001 -0.00001 2.04443 R11 2.63498 -0.00005 -0.00001 -0.00009 -0.00009 2.63489 R12 2.04661 0.00002 0.00000 0.00004 0.00004 2.04665 R13 2.62974 -0.00008 0.00001 -0.00018 -0.00017 2.62957 R14 2.04711 0.00002 0.00000 0.00005 0.00005 2.04716 R15 2.62682 -0.00006 -0.00000 -0.00011 -0.00011 2.62671 R16 2.04615 0.00004 0.00000 0.00009 0.00010 2.04625 R17 2.04421 0.00012 0.00001 0.00029 0.00030 2.04451 A1 1.97929 0.00022 0.00002 0.00098 0.00100 1.98029 A2 1.93483 -0.00001 -0.00005 0.00008 0.00004 1.93487 A3 1.93483 -0.00001 -0.00005 0.00008 0.00004 1.93487 A4 1.85412 -0.00008 0.00006 -0.00043 -0.00036 1.85376 A5 1.85412 -0.00008 0.00006 -0.00043 -0.00036 1.85376 A6 1.90245 -0.00004 -0.00005 -0.00038 -0.00042 1.90202 A7 2.03296 -0.00009 -0.00006 -0.00018 -0.00024 2.03272 A8 2.12948 0.00004 0.00003 0.00005 0.00008 2.12956 A9 2.12074 0.00005 0.00002 0.00014 0.00016 2.12090 A10 2.06023 0.00023 -0.00001 0.00092 0.00091 2.06115 A11 2.14338 -0.00017 -0.00000 -0.00063 -0.00063 2.14275 A12 2.07957 -0.00006 0.00001 -0.00029 -0.00029 2.07929 A13 2.10274 -0.00000 -0.00001 -0.00001 -0.00002 2.10273 A14 2.07545 -0.00009 -0.00003 -0.00047 -0.00050 2.07494 A15 2.10500 0.00010 0.00004 0.00048 0.00052 2.10551 A16 2.09394 0.00005 -0.00000 0.00024 0.00024 2.09419 A17 2.09332 -0.00004 -0.00000 -0.00021 -0.00021 2.09312 A18 2.09592 -0.00001 0.00000 -0.00004 -0.00004 2.09588 A19 2.09495 -0.00005 0.00000 -0.00019 -0.00019 2.09476 A20 2.09455 0.00003 -0.00000 0.00014 0.00013 2.09468 A21 2.09369 0.00002 -0.00000 0.00006 0.00006 2.09375 A22 2.09628 -0.00003 -0.00000 -0.00014 -0.00014 2.09614 A23 2.09695 0.00002 0.00001 0.00005 0.00006 2.09701 A24 2.08996 0.00002 -0.00000 0.00008 0.00008 2.09004 A25 2.09889 0.00009 -0.00000 0.00039 0.00039 2.09928 A26 2.11245 -0.00014 -0.00002 -0.00067 -0.00069 2.11176 A27 2.07185 0.00004 0.00002 0.00028 0.00030 2.07215 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05768 0.00004 0.00006 0.00018 0.00024 -1.05744 D4 2.08391 0.00004 0.00006 0.00018 0.00024 2.08415 D5 1.05768 -0.00004 -0.00006 -0.00018 -0.00024 1.05744 D6 -2.08391 -0.00004 -0.00006 -0.00018 -0.00024 -2.08415 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004563 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-6.257372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010711 0.000000 0.002784 2 6 0 0.004480 -0.000000 1.525973 3 6 0 1.339009 0.000000 2.197190 4 6 0 1.373106 -0.000000 3.597872 5 6 0 2.584709 -0.000000 4.271768 6 6 0 3.780763 0.000000 3.555118 7 6 0 3.758701 0.000000 2.163786 8 6 0 2.545244 0.000000 1.485846 9 1 0 2.554046 0.000000 0.403971 10 1 0 4.686301 0.000000 1.605149 11 1 0 4.727748 0.000000 4.081219 12 1 0 2.600661 -0.000000 5.354693 13 1 0 0.438839 -0.000000 4.143376 14 8 0 -1.028073 -0.000000 2.165698 15 35 0 -1.785556 -0.000000 -0.785596 16 1 0 0.511265 0.885060 -0.382337 17 1 0 0.511265 -0.885060 -0.382337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523202 0.000000 3 C 2.565111 1.493820 0.000000 4 C 3.844577 2.483123 1.401097 0.000000 5 C 4.984946 3.767886 2.419843 1.386405 0.000000 6 C 5.179997 4.286926 2.793945 2.408037 1.394322 7 C 4.326357 3.808015 2.419923 2.783463 2.412850 8 C 2.936551 2.541080 1.400361 2.415483 2.786201 9 H 2.574783 2.785529 2.166090 3.405234 3.867918 10 H 4.942541 4.682490 3.399246 3.866291 3.395224 11 H 6.235710 5.370153 3.877257 3.389285 2.151494 12 H 5.945651 4.625932 3.400234 2.143202 1.083043 13 H 4.162667 2.653199 2.144283 1.081864 2.149707 14 O 2.399430 1.214666 2.367292 2.795851 4.181832 15 Br 1.961662 2.923625 4.319713 5.402956 6.684021 16 H 1.087293 2.163750 2.849991 4.167513 5.171382 17 H 1.087293 2.163750 2.849991 4.167513 5.171382 6 7 8 9 10 6 C 0.000000 7 C 1.391506 0.000000 8 C 2.410061 1.389994 0.000000 9 H 3.381503 2.132638 1.081911 0.000000 10 H 2.149972 1.082828 2.144378 2.447312 0.000000 11 H 1.083312 2.148395 3.391060 4.271666 2.476417 12 H 2.152002 3.394546 3.869244 4.950941 4.290569 13 H 3.393303 3.865264 3.391078 4.296190 4.948083 14 O 5.005536 4.786775 3.637416 3.991899 5.741801 15 Br 7.058732 6.279940 4.890325 4.499690 6.899318 16 H 5.193891 4.220417 2.900088 2.361052 4.707903 17 H 5.193891 4.220417 2.900088 2.361052 4.707903 11 12 13 14 15 11 H 0.000000 12 H 2.479161 0.000000 13 H 4.289360 2.478056 0.000000 14 O 6.066194 4.830880 2.462325 0.000000 15 Br 8.130745 7.545995 5.407652 3.046952 0.000000 16 H 6.203660 6.169475 4.612013 3.105701 2.494261 17 H 6.203660 6.169475 4.612013 3.105701 2.494261 16 17 16 H 0.000000 17 H 1.770120 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149983 -0.497126 -0.000000 2 6 0 -0.000000 0.501715 0.000000 3 6 0 -1.379539 -0.071320 0.000000 4 6 0 -2.463024 0.817012 0.000000 5 6 0 -3.764365 0.338860 0.000000 6 6 0 -4.002007 -1.035061 0.000000 7 6 0 -2.933461 -1.926409 0.000000 8 6 0 -1.627846 -1.449492 0.000000 9 1 0 -0.813905 -2.162254 -0.000000 10 1 0 -3.115612 -2.993806 0.000000 11 1 0 -5.018666 -1.409184 0.000000 12 1 0 -4.595258 1.033554 0.000000 13 1 0 -2.266571 1.880889 0.000000 14 8 0 0.189215 1.701553 0.000000 15 35 0 2.919648 0.349278 -0.000000 16 1 0 1.115080 -1.127725 0.885060 17 1 0 1.115080 -1.127725 -0.885060 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4274254 0.3685551 0.3334652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 682.9487365809 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.149983 -0.497126 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.501715 0.000000 3 C 3 1.9255 1.100 -1.379539 -0.071320 0.000000 4 C 4 1.9255 1.100 -2.463024 0.817012 0.000000 5 C 5 1.9255 1.100 -3.764365 0.338860 0.000000 6 C 6 1.9255 1.100 -4.002007 -1.035061 0.000000 7 C 7 1.9255 1.100 -2.933461 -1.926409 -0.000000 8 C 8 1.9255 1.100 -1.627846 -1.449492 -0.000000 9 H 9 1.4430 1.100 -0.813905 -2.162254 -0.000000 10 H 10 1.4430 1.100 -3.115612 -2.993806 0.000000 11 H 11 1.4430 1.100 -5.018666 -1.409184 0.000000 12 H 12 1.4430 1.100 -4.595258 1.033554 0.000000 13 H 13 1.4430 1.100 -2.266571 1.880889 0.000000 14 O 14 1.7500 1.100 0.189215 1.701553 0.000000 15 Br 15 2.0945 1.100 2.919648 0.349278 -0.000000 16 H 16 1.4430 1.100 1.115080 -1.127725 0.885060 17 H 17 1.4430 1.100 1.115080 -1.127725 -0.885060 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.97D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199613/Gau-615831.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000641 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") 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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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. Inv3: Mode=1 IEnd= 7892652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.22D-15 for 1481 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1292 552. Error on total polarization charges = 0.01840 SCF Done: E(RB3LYP) = -2958.55329843 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067605 0.000000000 0.000036415 2 6 -0.000033921 -0.000000000 0.000021191 3 6 -0.000069144 -0.000000000 0.000001963 4 6 0.000059161 0.000000000 0.000047510 5 6 0.000005311 -0.000000000 -0.000035714 6 6 -0.000018015 -0.000000000 0.000016684 7 6 -0.000013532 0.000000000 -0.000045047 8 6 0.000086998 -0.000000000 0.000030210 9 1 -0.000008739 -0.000000000 -0.000004947 10 1 -0.000001355 0.000000000 -0.000007519 11 1 -0.000002817 0.000000000 0.000001341 12 1 -0.000004587 0.000000000 0.000007235 13 1 -0.000021188 -0.000000000 -0.000011904 14 8 0.000062850 0.000000000 -0.000061850 15 35 0.000021670 0.000000000 0.000029376 16 1 0.000002457 0.000000987 -0.000012473 17 1 0.000002457 -0.000000987 -0.000012473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086998 RMS 0.000028321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087590 RMS 0.000021117 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.76D-07 DEPred=-6.26D-07 R= 6.02D-01 Trust test= 6.02D-01 RLast= 2.33D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00413 0.00553 0.00767 0.01689 0.02112 Eigenvalues --- 0.02156 0.02179 0.02193 0.02202 0.02212 Eigenvalues --- 0.02218 0.02232 0.06797 0.06830 0.13829 Eigenvalues --- 0.15174 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.16324 0.21131 0.22040 0.22128 Eigenvalues --- 0.23173 0.24113 0.25645 0.28766 0.30846 Eigenvalues --- 0.34130 0.34928 0.35008 0.35568 0.35578 Eigenvalues --- 0.35628 0.35689 0.36703 0.42420 0.43401 Eigenvalues --- 0.46611 0.46626 0.47537 0.49013 0.90029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.20153889D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01782 -0.01695 -0.00087 Iteration 1 RMS(Cart)= 0.00023903 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00003 -0.00000 -0.00011 -0.00011 2.87832 R2 3.70700 -0.00003 0.00001 -0.00016 -0.00015 3.70685 R3 2.05469 0.00001 0.00000 0.00003 0.00003 2.05471 R4 2.05469 0.00001 0.00000 0.00003 0.00003 2.05471 R5 2.82291 0.00001 -0.00002 0.00000 -0.00001 2.82290 R6 2.29539 -0.00009 0.00000 -0.00009 -0.00009 2.29530 R7 2.64769 0.00001 -0.00000 0.00002 0.00001 2.64770 R8 2.64630 0.00005 -0.00000 0.00008 0.00008 2.64638 R9 2.61992 -0.00003 -0.00000 -0.00007 -0.00007 2.61986 R10 2.04443 0.00001 -0.00000 0.00003 0.00003 2.04446 R11 2.63489 -0.00001 -0.00000 -0.00003 -0.00003 2.63485 R12 2.04665 0.00001 0.00000 0.00003 0.00003 2.04668 R13 2.62957 0.00002 -0.00000 0.00005 0.00004 2.62961 R14 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R15 2.62671 -0.00003 -0.00000 -0.00007 -0.00007 2.62664 R16 2.04625 0.00000 0.00000 0.00001 0.00001 2.04626 R17 2.04451 0.00000 0.00000 0.00003 0.00004 2.04455 A1 1.98029 -0.00004 0.00002 -0.00012 -0.00011 1.98018 A2 1.93487 0.00002 0.00000 0.00009 0.00009 1.93496 A3 1.93487 0.00002 0.00000 0.00009 0.00009 1.93496 A4 1.85376 0.00001 -0.00001 0.00002 0.00001 1.85377 A5 1.85376 0.00001 -0.00001 0.00002 0.00001 1.85377 A6 1.90202 -0.00001 -0.00000 -0.00010 -0.00010 1.90192 A7 2.03272 0.00008 -0.00000 0.00025 0.00024 2.03296 A8 2.12956 -0.00007 -0.00000 -0.00023 -0.00023 2.12933 A9 2.12090 -0.00002 0.00000 -0.00002 -0.00002 2.12089 A10 2.06115 -0.00002 0.00002 -0.00003 -0.00001 2.06113 A11 2.14275 0.00004 -0.00001 0.00010 0.00008 2.14284 A12 2.07929 -0.00002 -0.00001 -0.00007 -0.00007 2.07922 A13 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A14 2.07494 -0.00003 -0.00001 -0.00017 -0.00018 2.07477 A15 2.10551 0.00002 0.00001 0.00015 0.00016 2.10567 A16 2.09419 0.00001 0.00000 0.00002 0.00002 2.09421 A17 2.09312 -0.00001 -0.00000 -0.00007 -0.00007 2.09305 A18 2.09588 0.00001 -0.00000 0.00005 0.00005 2.09593 A19 2.09476 0.00001 -0.00000 0.00002 0.00002 2.09477 A20 2.09468 -0.00001 0.00000 -0.00005 -0.00005 2.09463 A21 2.09375 0.00000 0.00000 0.00003 0.00003 2.09378 A22 2.09614 -0.00001 -0.00000 -0.00006 -0.00006 2.09608 A23 2.09701 0.00001 0.00000 0.00006 0.00006 2.09706 A24 2.09004 0.00000 0.00000 -0.00000 0.00000 2.09004 A25 2.09928 0.00001 0.00001 0.00006 0.00007 2.09935 A26 2.11176 -0.00001 -0.00001 -0.00010 -0.00011 2.11165 A27 2.07215 0.00000 0.00000 0.00004 0.00004 2.07219 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05744 -0.00000 0.00000 0.00000 0.00000 -1.05743 D4 2.08415 -0.00000 0.00000 0.00000 0.00000 2.08416 D5 1.05744 0.00000 -0.00000 -0.00000 -0.00000 1.05743 D6 -2.08415 0.00000 -0.00000 -0.00000 -0.00000 -2.08416 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-4.600773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,15) 1.9617 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2147 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4004 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3915 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.39 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0828 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.4623 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.8598 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8598 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.2125 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.2125 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.9779 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4663 -DE/DX = 0.0001 ! ! A8 A(1,2,14) 122.0149 -DE/DX = -0.0001 ! ! A9 A(3,2,14) 121.5188 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0951 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7706 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1344 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4774 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.8856 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.6371 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.988 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9268 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0852 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0207 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0164 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.963 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0999 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1496 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7505 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2798 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.995 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.7253 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -60.5868 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 119.4132 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 60.5868 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -119.4132 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010711 0.000000 0.002784 2 6 0 0.004480 -0.000000 1.525973 3 6 0 1.339009 0.000000 2.197190 4 6 0 1.373106 -0.000000 3.597872 5 6 0 2.584709 -0.000000 4.271768 6 6 0 3.780763 0.000000 3.555118 7 6 0 3.758701 0.000000 2.163786 8 6 0 2.545244 0.000000 1.485846 9 1 0 2.554046 0.000000 0.403971 10 1 0 4.686301 0.000000 1.605149 11 1 0 4.727748 0.000000 4.081219 12 1 0 2.600661 -0.000000 5.354693 13 1 0 0.438839 -0.000000 4.143376 14 8 0 -1.028073 -0.000000 2.165698 15 35 0 -1.785556 -0.000000 -0.785596 16 1 0 0.511265 0.885060 -0.382337 17 1 0 0.511265 -0.885060 -0.382337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523202 0.000000 3 C 2.565111 1.493820 0.000000 4 C 3.844577 2.483123 1.401097 0.000000 5 C 4.984946 3.767886 2.419843 1.386405 0.000000 6 C 5.179997 4.286926 2.793945 2.408037 1.394322 7 C 4.326357 3.808015 2.419923 2.783463 2.412850 8 C 2.936551 2.541080 1.400361 2.415483 2.786201 9 H 2.574783 2.785529 2.166090 3.405234 3.867918 10 H 4.942541 4.682490 3.399246 3.866291 3.395224 11 H 6.235710 5.370153 3.877257 3.389285 2.151494 12 H 5.945651 4.625932 3.400234 2.143202 1.083043 13 H 4.162667 2.653199 2.144283 1.081864 2.149707 14 O 2.399430 1.214666 2.367292 2.795851 4.181832 15 Br 1.961662 2.923625 4.319713 5.402956 6.684021 16 H 1.087293 2.163750 2.849991 4.167513 5.171382 17 H 1.087293 2.163750 2.849991 4.167513 5.171382 6 7 8 9 10 6 C 0.000000 7 C 1.391506 0.000000 8 C 2.410061 1.389994 0.000000 9 H 3.381503 2.132638 1.081911 0.000000 10 H 2.149972 1.082828 2.144378 2.447312 0.000000 11 H 1.083312 2.148395 3.391060 4.271666 2.476417 12 H 2.152002 3.394546 3.869244 4.950941 4.290569 13 H 3.393303 3.865264 3.391078 4.296190 4.948083 14 O 5.005536 4.786775 3.637416 3.991899 5.741801 15 Br 7.058732 6.279940 4.890325 4.499690 6.899318 16 H 5.193891 4.220417 2.900088 2.361052 4.707903 17 H 5.193891 4.220417 2.900088 2.361052 4.707903 11 12 13 14 15 11 H 0.000000 12 H 2.479161 0.000000 13 H 4.289360 2.478056 0.000000 14 O 6.066194 4.830880 2.462325 0.000000 15 Br 8.130745 7.545995 5.407652 3.046952 0.000000 16 H 6.203660 6.169475 4.612013 3.105701 2.494261 17 H 6.203660 6.169475 4.612013 3.105701 2.494261 16 17 16 H 0.000000 17 H 1.770120 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149983 -0.497126 -0.000000 2 6 0 0.000000 0.501715 -0.000000 3 6 0 -1.379539 -0.071320 0.000000 4 6 0 -2.463024 0.817012 0.000000 5 6 0 -3.764365 0.338860 0.000000 6 6 0 -4.002007 -1.035061 0.000000 7 6 0 -2.933461 -1.926409 0.000000 8 6 0 -1.627846 -1.449492 0.000000 9 1 0 -0.813905 -2.162254 0.000000 10 1 0 -3.115612 -2.993806 0.000000 11 1 0 -5.018666 -1.409184 0.000000 12 1 0 -4.595258 1.033554 0.000000 13 1 0 -2.266571 1.880889 0.000000 14 8 0 0.189215 1.701553 -0.000000 15 35 0 2.919648 0.349278 -0.000000 16 1 0 1.115080 -1.127725 0.885060 17 1 0 1.115080 -1.127725 -0.885060 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4274254 0.3685551 0.3334652 ********************************************************************** 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") 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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -482.81964 -62.47392 -56.29382 -56.28978 -56.28976 Alpha occ. eigenvalues -- -19.13479 -10.28774 -10.24086 -10.20185 -10.19699 Alpha occ. eigenvalues -- -10.19298 -10.19213 -10.18908 -10.18854 -8.69246 Alpha occ. eigenvalues -- -6.52371 -6.51084 -6.51072 -2.63393 -2.63024 Alpha occ. eigenvalues -- -2.63017 -2.61993 -2.61991 -1.07012 -0.88011 Alpha occ. eigenvalues -- -0.82739 -0.78351 -0.76764 -0.71701 -0.64230 Alpha occ. eigenvalues -- -0.62136 -0.56782 -0.53546 -0.49131 -0.48508 Alpha occ. eigenvalues -- -0.47837 -0.45768 -0.44843 -0.44071 -0.40872 Alpha occ. eigenvalues -- -0.39394 -0.37863 -0.37537 -0.36207 -0.29497 Alpha occ. eigenvalues -- -0.29416 -0.28395 -0.27693 -0.27492 Alpha virt. eigenvalues -- -0.08131 -0.02991 -0.02743 -0.00406 0.01327 Alpha virt. eigenvalues -- 0.01363 0.02522 0.03774 0.03847 0.04234 Alpha virt. eigenvalues -- 0.04537 0.05677 0.06195 0.06377 0.07315 Alpha virt. eigenvalues -- 0.07325 0.08667 0.08955 0.09584 0.10535 Alpha virt. eigenvalues -- 0.11404 0.12946 0.12990 0.13507 0.13799 Alpha virt. eigenvalues -- 0.14538 0.14922 0.15473 0.15666 0.15979 Alpha virt. eigenvalues -- 0.17098 0.17276 0.17938 0.19164 0.19586 Alpha virt. eigenvalues -- 0.20099 0.21075 0.21208 0.21723 0.22139 Alpha virt. eigenvalues -- 0.22758 0.23255 0.24260 0.25380 0.25688 Alpha virt. eigenvalues -- 0.26271 0.27280 0.27921 0.28006 0.28766 Alpha virt. eigenvalues -- 0.28973 0.31166 0.31599 0.31877 0.32762 Alpha virt. eigenvalues -- 0.32790 0.33277 0.34666 0.34903 0.36682 Alpha virt. eigenvalues -- 0.37916 0.41201 0.41562 0.43923 0.45143 Alpha virt. eigenvalues -- 0.45618 0.46759 0.47839 0.48507 0.50090 Alpha virt. eigenvalues -- 0.50678 0.51691 0.52081 0.52714 0.53454 Alpha virt. eigenvalues -- 0.54265 0.55542 0.55580 0.58221 0.58922 Alpha virt. eigenvalues -- 0.58926 0.60382 0.61553 0.62124 0.62941 Alpha virt. eigenvalues -- 0.63183 0.64209 0.65592 0.66931 0.68430 Alpha virt. eigenvalues -- 0.69078 0.70250 0.70990 0.71214 0.72256 Alpha virt. eigenvalues -- 0.72918 0.74411 0.75173 0.77142 0.77737 Alpha virt. eigenvalues -- 0.78613 0.79300 0.80826 0.81682 0.82571 Alpha virt. eigenvalues -- 0.82786 0.83455 0.84662 0.85183 0.87884 Alpha virt. eigenvalues -- 0.91251 0.94193 0.97092 0.99460 1.00217 Alpha virt. eigenvalues -- 1.01494 1.04766 1.06317 1.09224 1.09979 Alpha virt. eigenvalues -- 1.10012 1.13937 1.15579 1.15705 1.16384 Alpha virt. eigenvalues -- 1.19317 1.19457 1.20468 1.24727 1.24836 Alpha virt. eigenvalues -- 1.27879 1.29153 1.30674 1.31777 1.32301 Alpha virt. eigenvalues -- 1.32340 1.33275 1.35207 1.37282 1.41198 Alpha virt. eigenvalues -- 1.47817 1.49289 1.49939 1.53402 1.55735 Alpha virt. eigenvalues -- 1.57073 1.58257 1.60291 1.62903 1.65221 Alpha virt. eigenvalues -- 1.68174 1.71092 1.71561 1.76651 1.77228 Alpha virt. eigenvalues -- 1.79149 1.82695 1.82973 1.86385 1.89163 Alpha virt. eigenvalues -- 1.90946 1.92268 1.92912 1.95909 1.97570 Alpha virt. eigenvalues -- 1.98876 2.01847 2.04577 2.08242 2.15680 Alpha virt. eigenvalues -- 2.17901 2.19281 2.21320 2.23901 2.25312 Alpha virt. eigenvalues -- 2.28970 2.32621 2.33768 2.36910 2.45478 Alpha virt. eigenvalues -- 2.55378 2.59168 2.62786 2.65332 2.65589 Alpha virt. eigenvalues -- 2.66596 2.70380 2.73414 2.74908 2.76552 Alpha virt. eigenvalues -- 2.77022 2.79041 2.82227 2.82477 2.82888 Alpha virt. eigenvalues -- 2.85402 2.91847 2.93995 2.97767 3.01174 Alpha virt. eigenvalues -- 3.05925 3.06186 3.09087 3.09806 3.11252 Alpha virt. eigenvalues -- 3.14469 3.17540 3.18486 3.21247 3.27276 Alpha virt. eigenvalues -- 3.27677 3.27715 3.29123 3.29772 3.33490 Alpha virt. eigenvalues -- 3.34629 3.37912 3.38009 3.38242 3.42330 Alpha virt. eigenvalues -- 3.44755 3.45113 3.46654 3.51732 3.52600 Alpha virt. eigenvalues -- 3.54218 3.56442 3.58626 3.59238 3.60807 Alpha virt. eigenvalues -- 3.61667 3.62643 3.63648 3.65895 3.67952 Alpha virt. eigenvalues -- 3.73737 3.75131 3.76053 3.79749 3.83307 Alpha virt. eigenvalues -- 3.86174 3.87906 3.90706 3.91646 3.93617 Alpha virt. eigenvalues -- 3.96388 4.03732 4.07652 4.09023 4.15739 Alpha virt. eigenvalues -- 4.16470 4.33702 4.52986 4.57048 4.64630 Alpha virt. eigenvalues -- 4.81511 4.89731 5.05962 5.28462 5.35785 Alpha virt. eigenvalues -- 6.03475 6.19334 6.22515 6.26419 6.32684 Alpha virt. eigenvalues -- 6.38400 6.79736 6.81928 6.87101 7.03202 Alpha virt. eigenvalues -- 7.23205 7.27245 7.55705 7.61847 7.75573 Alpha virt. eigenvalues -- 23.65560 23.89251 23.97452 23.99891 24.07358 Alpha virt. eigenvalues -- 24.10352 24.15217 24.16876 48.04673 50.03352 Alpha virt. eigenvalues -- 289.76509 289.82565 290.002571020.86980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754045 -0.714501 0.593954 -0.201402 0.018194 -0.012021 2 C -0.714501 7.934840 -2.470216 0.327940 -0.077740 0.037472 3 C 0.593954 -2.470216 8.527368 -0.366276 -0.156929 -0.630007 4 C -0.201402 0.327940 -0.366276 7.472894 -0.265887 0.112523 5 C 0.018194 -0.077740 -0.156929 -0.265887 6.213891 0.298566 6 C -0.012021 0.037472 -0.630007 0.112523 0.298566 5.421115 7 C -0.145182 0.113265 0.001556 -0.531835 0.205141 0.208304 8 C 0.063768 0.498920 -0.397805 -1.158401 -0.382751 0.301727 9 H -0.007080 -0.003749 -0.082246 0.006836 -0.000177 0.018816 10 H 0.002580 -0.002386 0.034645 -0.005416 0.020311 -0.084527 11 H 0.000034 0.000569 -0.005050 0.029111 -0.083414 0.455270 12 H 0.000189 0.002321 0.027079 -0.068192 0.451439 -0.083700 13 H 0.002515 -0.005383 -0.099837 0.465329 -0.049305 0.030603 14 O 0.051029 0.014294 0.153646 0.048502 0.071239 -0.005365 15 Br 0.197208 0.057898 -0.055580 -0.014511 0.000854 -0.000528 16 H 0.424920 -0.043562 0.006180 0.010990 -0.000531 -0.000375 17 H 0.424920 -0.043562 0.006180 0.010990 -0.000531 -0.000375 7 8 9 10 11 12 1 C -0.145182 0.063768 -0.007080 0.002580 0.000034 0.000189 2 C 0.113265 0.498920 -0.003749 -0.002386 0.000569 0.002321 3 C 0.001556 -0.397805 -0.082246 0.034645 -0.005050 0.027079 4 C -0.531835 -1.158401 0.006836 -0.005416 0.029111 -0.068192 5 C 0.205141 -0.382751 -0.000177 0.020311 -0.083414 0.451439 6 C 0.208304 0.301727 0.018816 -0.084527 0.455270 -0.083700 7 C 6.735644 -0.535155 -0.040244 0.427579 -0.078986 0.026365 8 C -0.535155 8.148805 0.438396 -0.047537 0.026498 -0.010941 9 H -0.040244 0.438396 0.548749 -0.005305 -0.000332 0.000091 10 H 0.427579 -0.047537 -0.005305 0.550274 -0.005011 -0.000323 11 H -0.078986 0.026498 -0.000332 -0.005011 0.549668 -0.005003 12 H 0.026365 -0.010941 0.000091 -0.000323 -0.005003 0.551464 13 H -0.009816 0.004798 -0.000330 0.000086 -0.000313 -0.005268 14 O -0.014043 -0.159050 0.000767 0.000022 0.000003 0.000156 15 Br 0.008094 0.015139 0.000902 -0.000000 0.000002 -0.000015 16 H -0.005678 -0.018379 -0.001342 0.000011 0.000000 -0.000000 17 H -0.005678 -0.018379 -0.001342 0.000011 0.000000 -0.000000 13 14 15 16 17 1 C 0.002515 0.051029 0.197208 0.424920 0.424920 2 C -0.005383 0.014294 0.057898 -0.043562 -0.043562 3 C -0.099837 0.153646 -0.055580 0.006180 0.006180 4 C 0.465329 0.048502 -0.014511 0.010990 0.010990 5 C -0.049305 0.071239 0.000854 -0.000531 -0.000531 6 C 0.030603 -0.005365 -0.000528 -0.000375 -0.000375 7 C -0.009816 -0.014043 0.008094 -0.005678 -0.005678 8 C 0.004798 -0.159050 0.015139 -0.018379 -0.018379 9 H -0.000330 0.000767 0.000902 -0.001342 -0.001342 10 H 0.000086 0.000022 -0.000000 0.000011 0.000011 11 H -0.000313 0.000003 0.000002 0.000000 0.000000 12 H -0.005268 0.000156 -0.000015 -0.000000 -0.000000 13 H 0.530383 0.006607 0.000162 0.000035 0.000035 14 O 0.006607 8.347720 -0.022706 -0.000912 -0.000912 15 Br 0.000162 -0.022706 34.914061 -0.037435 -0.037435 16 H 0.000035 -0.000912 -0.037435 0.494573 -0.034415 17 H 0.000035 -0.000912 -0.037435 -0.034415 0.494573 Mulliken charges: 1 1 C -0.453171 2 C 0.373580 3 C 0.913338 4 C 0.126805 5 C -0.262369 6 C -0.067497 7 C -0.359332 8 C -0.769654 9 H 0.127588 10 H 0.114985 11 H 0.116954 12 H 0.114339 13 H 0.129699 14 O -0.490999 15 Br -0.026110 16 H 0.205921 17 H 0.205921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041330 2 C 0.373580 3 C 0.913338 4 C 0.256504 5 C -0.148030 6 C 0.049458 7 C -0.244347 8 C -0.642065 14 O -0.490999 15 Br -0.026110 Electronic spatial extent (au): = 2897.5107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2359 Y= -4.8273 Z= 0.0000 Tot= 6.4223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4691 YY= -69.9627 ZZ= -73.3436 XY= -0.8103 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7894 YY= -0.7042 ZZ= -4.0852 XY= -0.8103 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0079 YYY= -8.9286 ZZZ= 0.0000 XYY= 14.3512 XXY= -0.4042 XXZ= 0.0000 XZZ= 41.3514 YZZ= 5.8737 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2555.7678 YYYY= -515.0895 ZZZZ= -92.1279 XXXY= -149.1147 XXXZ= 0.0000 YYYX= -185.5853 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -512.8367 XXZZ= -537.7267 YYZZ= -110.8613 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -78.1181 N-N= 6.829487365809D+02 E-N=-8.414272690785D+03 KE= 2.954130900202D+03 Symmetry A' KE= 2.565510664894D+03 Symmetry A" KE= 3.886202353076D+02 B after Tr= -0.003196 -0.000000 0.002521 Rot= 1.000000 0.000000 -0.000391 0.000000 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 Br,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.5232018 B2=1.49382025 B3=1.40109683 B4=1.38640457 B5=1.39432161 B6=1.39150627 B7=1.40036124 B8=1.08191058 B9=1.08282809 B10=1.08331153 B11=1.08304309 B12=1.08186385 B13=1.21466623 B14=1.96166174 B15=1.08729261 B16=1.08729261 A1=116.46627217 A2=118.09508551 A3=120.47735099 A4=119.98798268 A5=120.02069016 A6=119.13435765 A7=120.99496729 A8=119.75051327 A9=120.01635839 A10=120.08519462 A11=120.63707887 A12=122.01487809 A13=113.46229036 A14=110.85979496 A15=110.85979496 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-60.58676054 D14=60.58676054 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\21-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\C 8H7OBr alpha-bromoacetophenone (H2O)\\0,1\C,0.0107106986,0.,0.00278422 28\C,0.0044803557,0.,1.5259732797\C,1.3390092511,0.,2.1971897576\C,1.3 731055697,0.,3.5978716483\C,2.5847086134,0.,4.2717675602\C,3.780762951 ,0.,3.5551178675\C,3.7587013568,0.,2.1637864996\C,2.5452437503,0.,1.48 5846008\H,2.5540459845,0.,0.4039712374\H,4.68630065,0.,1.6051486787\H, 4.7277483834,0.,4.0812190486\H,2.6006605238,0.,5.3546931704\H,0.438838 9107,0.,4.1433761867\O,-1.0280731474,0.,2.1656976837\Br,-1.7855557091, 0.,-0.7855962526\H,0.5112654292,0.885060217,-0.3823373138\H,0.51126542 92,-0.885060217,-0.3823373138\\Version=ES64L-G16RevC.01\State=1-A'\HF= -2958.5532984\RMSD=5.927e-09\RMSF=2.832e-05\Dipole=2.5266246,0.,0.0231 367\Quadrupole=0.6204204,-3.0372287,2.4168083,0.,1.9304606,0.\PG=CS [S G(C8H5Br1O1),X(H2)]\\@ The archive entry for this job was punched. WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 25 minutes 41.5 seconds. Elapsed time: 0 days 0 hours 25 minutes 45.6 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 07:02:54 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199613/Gau-615831.chk" ------------------------------------- C8H7OBr alpha-bromoacetophenone (H2O) ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0107106986,0.,0.0027842228 C,0,0.0044803557,0.,1.5259732797 C,0,1.3390092511,0.,2.1971897576 C,0,1.3731055697,0.,3.5978716483 C,0,2.5847086134,0.,4.2717675602 C,0,3.780762951,0.,3.5551178675 C,0,3.7587013568,0.,2.1637864996 C,0,2.5452437503,0.,1.485846008 H,0,2.5540459845,0.,0.4039712374 H,0,4.68630065,0.,1.6051486787 H,0,4.7277483834,0.,4.0812190486 H,0,2.6006605238,0.,5.3546931704 H,0,0.4388389107,0.,4.1433761867 O,0,-1.0280731474,0.,2.1656976837 Br,0,-1.7855557091,0.,-0.7855962526 H,0,0.5112654292,0.885060217,-0.3823373138 H,0,0.5112654292,-0.885060217,-0.3823373138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.9617 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4938 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2147 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4011 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4004 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3864 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3915 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.39 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.4623 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.8598 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.8598 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.2125 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 106.2125 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.9779 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4663 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 122.0149 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.5188 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0951 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.7706 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1344 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4774 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.8856 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.6371 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.988 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9268 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0852 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0207 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0164 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.963 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0999 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1496 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.7505 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2798 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.995 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.7253 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -60.5868 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 119.4132 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 60.5868 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -119.4132 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010711 0.000000 0.002784 2 6 0 0.004480 -0.000000 1.525973 3 6 0 1.339009 0.000000 2.197190 4 6 0 1.373106 -0.000000 3.597872 5 6 0 2.584709 -0.000000 4.271768 6 6 0 3.780763 0.000000 3.555118 7 6 0 3.758701 0.000000 2.163786 8 6 0 2.545244 0.000000 1.485846 9 1 0 2.554046 0.000000 0.403971 10 1 0 4.686301 0.000000 1.605149 11 1 0 4.727748 0.000000 4.081219 12 1 0 2.600661 -0.000000 5.354693 13 1 0 0.438839 -0.000000 4.143376 14 8 0 -1.028073 -0.000000 2.165698 15 35 0 -1.785556 -0.000000 -0.785596 16 1 0 0.511265 0.885060 -0.382337 17 1 0 0.511265 -0.885060 -0.382337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523202 0.000000 3 C 2.565111 1.493820 0.000000 4 C 3.844577 2.483123 1.401097 0.000000 5 C 4.984946 3.767886 2.419843 1.386405 0.000000 6 C 5.179997 4.286926 2.793945 2.408037 1.394322 7 C 4.326357 3.808015 2.419923 2.783463 2.412850 8 C 2.936551 2.541080 1.400361 2.415483 2.786201 9 H 2.574783 2.785529 2.166090 3.405234 3.867918 10 H 4.942541 4.682490 3.399246 3.866291 3.395224 11 H 6.235710 5.370153 3.877257 3.389285 2.151494 12 H 5.945651 4.625932 3.400234 2.143202 1.083043 13 H 4.162667 2.653199 2.144283 1.081864 2.149707 14 O 2.399430 1.214666 2.367292 2.795851 4.181832 15 Br 1.961662 2.923625 4.319713 5.402956 6.684021 16 H 1.087293 2.163750 2.849991 4.167513 5.171382 17 H 1.087293 2.163750 2.849991 4.167513 5.171382 6 7 8 9 10 6 C 0.000000 7 C 1.391506 0.000000 8 C 2.410061 1.389994 0.000000 9 H 3.381503 2.132638 1.081911 0.000000 10 H 2.149972 1.082828 2.144378 2.447312 0.000000 11 H 1.083312 2.148395 3.391060 4.271666 2.476417 12 H 2.152002 3.394546 3.869244 4.950941 4.290569 13 H 3.393303 3.865264 3.391078 4.296190 4.948083 14 O 5.005536 4.786775 3.637416 3.991899 5.741801 15 Br 7.058732 6.279940 4.890325 4.499690 6.899318 16 H 5.193891 4.220417 2.900088 2.361052 4.707903 17 H 5.193891 4.220417 2.900088 2.361052 4.707903 11 12 13 14 15 11 H 0.000000 12 H 2.479161 0.000000 13 H 4.289360 2.478056 0.000000 14 O 6.066194 4.830880 2.462325 0.000000 15 Br 8.130745 7.545995 5.407652 3.046952 0.000000 16 H 6.203660 6.169475 4.612013 3.105701 2.494261 17 H 6.203660 6.169475 4.612013 3.105701 2.494261 16 17 16 H 0.000000 17 H 1.770120 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149983 -0.497126 0.000000 2 6 0 -0.000000 0.501715 0.000000 3 6 0 -1.379539 -0.071320 0.000000 4 6 0 -2.463024 0.817012 0.000000 5 6 0 -3.764365 0.338860 0.000000 6 6 0 -4.002007 -1.035061 0.000000 7 6 0 -2.933461 -1.926409 0.000000 8 6 0 -1.627846 -1.449492 0.000000 9 1 0 -0.813905 -2.162254 0.000000 10 1 0 -3.115612 -2.993806 0.000000 11 1 0 -5.018666 -1.409184 0.000000 12 1 0 -4.595258 1.033554 0.000000 13 1 0 -2.266571 1.880889 0.000000 14 8 0 0.189215 1.701553 0.000000 15 35 0 2.919648 0.349278 0.000000 16 1 0 1.115080 -1.127725 0.885060 17 1 0 1.115080 -1.127725 -0.885060 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4274254 0.3685551 0.3334652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 682.9487365809 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.149983 -0.497126 0.000000 2 C 2 1.9255 1.100 0.000000 0.501715 0.000000 3 C 3 1.9255 1.100 -1.379539 -0.071320 0.000000 4 C 4 1.9255 1.100 -2.463024 0.817012 0.000000 5 C 5 1.9255 1.100 -3.764365 0.338860 0.000000 6 C 6 1.9255 1.100 -4.002007 -1.035061 -0.000000 7 C 7 1.9255 1.100 -2.933461 -1.926409 -0.000000 8 C 8 1.9255 1.100 -1.627846 -1.449492 -0.000000 9 H 9 1.4430 1.100 -0.813905 -2.162254 -0.000000 10 H 10 1.4430 1.100 -3.115612 -2.993806 -0.000000 11 H 11 1.4430 1.100 -5.018666 -1.409184 0.000000 12 H 12 1.4430 1.100 -4.595258 1.033554 0.000000 13 H 13 1.4430 1.100 -2.266571 1.880889 0.000000 14 O 14 1.7500 1.100 0.189215 1.701553 0.000000 15 Br 15 2.0945 1.100 2.919648 0.349278 -0.000000 16 H 16 1.4430 1.100 1.115080 -1.127725 0.885060 17 H 17 1.4430 1.100 1.115080 -1.127725 -0.885060 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.97D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199613/Gau-615831.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") 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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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. Inv3: Mode=1 IEnd= 7892652. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 817 438. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1292 552. Error on total polarization charges = 0.01840 SCF Done: E(RB3LYP) = -2958.55329843 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.18169061D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.78D-14 1.96D-09 XBig12= 1.84D+02 6.50D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.78D-14 1.96D-09 XBig12= 3.57D+01 1.05D+00. 51 vectors produced by pass 2 Test12= 2.78D-14 1.96D-09 XBig12= 6.84D-01 1.22D-01. 51 vectors produced by pass 3 Test12= 2.78D-14 1.96D-09 XBig12= 2.78D-03 8.34D-03. 51 vectors produced by pass 4 Test12= 2.78D-14 1.96D-09 XBig12= 9.01D-06 3.89D-04. 49 vectors produced by pass 5 Test12= 2.78D-14 1.96D-09 XBig12= 1.57D-08 1.51D-05. 21 vectors produced by pass 6 Test12= 2.78D-14 1.96D-09 XBig12= 2.38D-11 5.41D-07. 3 vectors produced by pass 7 Test12= 2.78D-14 1.96D-09 XBig12= 3.19D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 51 vectors. Isotropic polarizability for W= 0.000000 161.63 Bohr**3. 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") 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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -482.81964 -62.47392 -56.29382 -56.28978 -56.28976 Alpha occ. eigenvalues -- -19.13479 -10.28774 -10.24086 -10.20185 -10.19699 Alpha occ. eigenvalues -- -10.19298 -10.19213 -10.18908 -10.18854 -8.69246 Alpha occ. eigenvalues -- -6.52371 -6.51084 -6.51072 -2.63393 -2.63024 Alpha occ. eigenvalues -- -2.63017 -2.61993 -2.61991 -1.07012 -0.88011 Alpha occ. eigenvalues -- -0.82739 -0.78351 -0.76764 -0.71701 -0.64230 Alpha occ. eigenvalues -- -0.62136 -0.56782 -0.53546 -0.49131 -0.48508 Alpha occ. eigenvalues -- -0.47837 -0.45768 -0.44843 -0.44071 -0.40872 Alpha occ. eigenvalues -- -0.39394 -0.37863 -0.37537 -0.36207 -0.29497 Alpha occ. eigenvalues -- -0.29416 -0.28395 -0.27693 -0.27492 Alpha virt. eigenvalues -- -0.08131 -0.02991 -0.02743 -0.00406 0.01327 Alpha virt. eigenvalues -- 0.01363 0.02522 0.03774 0.03847 0.04234 Alpha virt. eigenvalues -- 0.04537 0.05677 0.06195 0.06377 0.07315 Alpha virt. eigenvalues -- 0.07325 0.08667 0.08955 0.09584 0.10535 Alpha virt. eigenvalues -- 0.11404 0.12946 0.12990 0.13507 0.13799 Alpha virt. eigenvalues -- 0.14538 0.14922 0.15473 0.15666 0.15979 Alpha virt. eigenvalues -- 0.17098 0.17276 0.17938 0.19164 0.19586 Alpha virt. eigenvalues -- 0.20099 0.21075 0.21208 0.21723 0.22139 Alpha virt. eigenvalues -- 0.22758 0.23255 0.24260 0.25380 0.25688 Alpha virt. eigenvalues -- 0.26271 0.27280 0.27921 0.28006 0.28766 Alpha virt. eigenvalues -- 0.28973 0.31166 0.31599 0.31877 0.32762 Alpha virt. eigenvalues -- 0.32790 0.33277 0.34666 0.34903 0.36682 Alpha virt. eigenvalues -- 0.37916 0.41201 0.41562 0.43923 0.45143 Alpha virt. eigenvalues -- 0.45618 0.46759 0.47839 0.48507 0.50090 Alpha virt. eigenvalues -- 0.50678 0.51691 0.52081 0.52714 0.53454 Alpha virt. eigenvalues -- 0.54265 0.55542 0.55580 0.58221 0.58922 Alpha virt. eigenvalues -- 0.58926 0.60382 0.61553 0.62124 0.62941 Alpha virt. eigenvalues -- 0.63183 0.64209 0.65592 0.66931 0.68430 Alpha virt. eigenvalues -- 0.69078 0.70250 0.70990 0.71214 0.72256 Alpha virt. eigenvalues -- 0.72918 0.74411 0.75173 0.77142 0.77737 Alpha virt. eigenvalues -- 0.78613 0.79300 0.80826 0.81682 0.82571 Alpha virt. eigenvalues -- 0.82786 0.83455 0.84662 0.85183 0.87884 Alpha virt. eigenvalues -- 0.91251 0.94193 0.97092 0.99460 1.00217 Alpha virt. eigenvalues -- 1.01494 1.04766 1.06317 1.09224 1.09979 Alpha virt. eigenvalues -- 1.10012 1.13937 1.15579 1.15705 1.16384 Alpha virt. eigenvalues -- 1.19317 1.19457 1.20468 1.24727 1.24836 Alpha virt. eigenvalues -- 1.27879 1.29153 1.30674 1.31777 1.32301 Alpha virt. eigenvalues -- 1.32340 1.33275 1.35207 1.37282 1.41198 Alpha virt. eigenvalues -- 1.47817 1.49289 1.49939 1.53402 1.55735 Alpha virt. eigenvalues -- 1.57073 1.58257 1.60291 1.62903 1.65221 Alpha virt. eigenvalues -- 1.68174 1.71092 1.71561 1.76651 1.77228 Alpha virt. eigenvalues -- 1.79149 1.82695 1.82973 1.86385 1.89163 Alpha virt. eigenvalues -- 1.90946 1.92268 1.92912 1.95909 1.97570 Alpha virt. eigenvalues -- 1.98876 2.01847 2.04577 2.08242 2.15680 Alpha virt. eigenvalues -- 2.17901 2.19281 2.21320 2.23901 2.25312 Alpha virt. eigenvalues -- 2.28970 2.32621 2.33768 2.36910 2.45478 Alpha virt. eigenvalues -- 2.55378 2.59168 2.62786 2.65332 2.65589 Alpha virt. eigenvalues -- 2.66596 2.70380 2.73414 2.74908 2.76552 Alpha virt. eigenvalues -- 2.77022 2.79041 2.82227 2.82477 2.82888 Alpha virt. eigenvalues -- 2.85402 2.91847 2.93995 2.97767 3.01174 Alpha virt. eigenvalues -- 3.05925 3.06186 3.09087 3.09806 3.11252 Alpha virt. eigenvalues -- 3.14469 3.17540 3.18486 3.21247 3.27276 Alpha virt. eigenvalues -- 3.27677 3.27715 3.29123 3.29772 3.33490 Alpha virt. eigenvalues -- 3.34629 3.37912 3.38009 3.38242 3.42330 Alpha virt. eigenvalues -- 3.44755 3.45113 3.46654 3.51732 3.52600 Alpha virt. eigenvalues -- 3.54218 3.56442 3.58626 3.59238 3.60807 Alpha virt. eigenvalues -- 3.61667 3.62643 3.63648 3.65895 3.67952 Alpha virt. eigenvalues -- 3.73737 3.75131 3.76053 3.79749 3.83307 Alpha virt. eigenvalues -- 3.86174 3.87906 3.90706 3.91646 3.93617 Alpha virt. eigenvalues -- 3.96388 4.03732 4.07652 4.09023 4.15739 Alpha virt. eigenvalues -- 4.16470 4.33702 4.52986 4.57048 4.64630 Alpha virt. eigenvalues -- 4.81511 4.89731 5.05962 5.28462 5.35785 Alpha virt. eigenvalues -- 6.03475 6.19334 6.22515 6.26419 6.32684 Alpha virt. eigenvalues -- 6.38400 6.79736 6.81928 6.87101 7.03202 Alpha virt. eigenvalues -- 7.23205 7.27245 7.55705 7.61847 7.75573 Alpha virt. eigenvalues -- 23.65560 23.89251 23.97452 23.99891 24.07358 Alpha virt. eigenvalues -- 24.10352 24.15217 24.16876 48.04673 50.03352 Alpha virt. eigenvalues -- 289.76509 289.82565 290.002571020.86980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754045 -0.714501 0.593953 -0.201402 0.018194 -0.012021 2 C -0.714501 7.934839 -2.470216 0.327940 -0.077740 0.037472 3 C 0.593953 -2.470216 8.527368 -0.366276 -0.156929 -0.630007 4 C -0.201402 0.327940 -0.366276 7.472893 -0.265887 0.112523 5 C 0.018194 -0.077740 -0.156929 -0.265887 6.213891 0.298566 6 C -0.012021 0.037472 -0.630007 0.112523 0.298566 5.421115 7 C -0.145181 0.113265 0.001556 -0.531835 0.205141 0.208304 8 C 0.063768 0.498919 -0.397805 -1.158401 -0.382751 0.301727 9 H -0.007080 -0.003749 -0.082246 0.006836 -0.000177 0.018816 10 H 0.002580 -0.002386 0.034645 -0.005416 0.020311 -0.084527 11 H 0.000034 0.000569 -0.005050 0.029111 -0.083414 0.455270 12 H 0.000189 0.002321 0.027079 -0.068192 0.451439 -0.083700 13 H 0.002515 -0.005383 -0.099837 0.465329 -0.049305 0.030603 14 O 0.051029 0.014294 0.153646 0.048502 0.071239 -0.005365 15 Br 0.197208 0.057898 -0.055580 -0.014511 0.000854 -0.000528 16 H 0.424920 -0.043562 0.006180 0.010990 -0.000531 -0.000375 17 H 0.424920 -0.043562 0.006180 0.010990 -0.000531 -0.000375 7 8 9 10 11 12 1 C -0.145181 0.063768 -0.007080 0.002580 0.000034 0.000189 2 C 0.113265 0.498919 -0.003749 -0.002386 0.000569 0.002321 3 C 0.001556 -0.397805 -0.082246 0.034645 -0.005050 0.027079 4 C -0.531835 -1.158401 0.006836 -0.005416 0.029111 -0.068192 5 C 0.205141 -0.382751 -0.000177 0.020311 -0.083414 0.451439 6 C 0.208304 0.301727 0.018816 -0.084527 0.455270 -0.083700 7 C 6.735644 -0.535155 -0.040244 0.427579 -0.078986 0.026365 8 C -0.535155 8.148804 0.438396 -0.047537 0.026498 -0.010941 9 H -0.040244 0.438396 0.548749 -0.005305 -0.000332 0.000091 10 H 0.427579 -0.047537 -0.005305 0.550274 -0.005011 -0.000323 11 H -0.078986 0.026498 -0.000332 -0.005011 0.549668 -0.005003 12 H 0.026365 -0.010941 0.000091 -0.000323 -0.005003 0.551464 13 H -0.009816 0.004798 -0.000330 0.000086 -0.000313 -0.005268 14 O -0.014043 -0.159050 0.000767 0.000022 0.000003 0.000156 15 Br 0.008094 0.015139 0.000902 -0.000000 0.000002 -0.000015 16 H -0.005678 -0.018379 -0.001342 0.000011 0.000000 -0.000000 17 H -0.005678 -0.018379 -0.001342 0.000011 0.000000 -0.000000 13 14 15 16 17 1 C 0.002515 0.051029 0.197208 0.424920 0.424920 2 C -0.005383 0.014294 0.057898 -0.043562 -0.043562 3 C -0.099837 0.153646 -0.055580 0.006180 0.006180 4 C 0.465329 0.048502 -0.014511 0.010990 0.010990 5 C -0.049305 0.071239 0.000854 -0.000531 -0.000531 6 C 0.030603 -0.005365 -0.000528 -0.000375 -0.000375 7 C -0.009816 -0.014043 0.008094 -0.005678 -0.005678 8 C 0.004798 -0.159050 0.015139 -0.018379 -0.018379 9 H -0.000330 0.000767 0.000902 -0.001342 -0.001342 10 H 0.000086 0.000022 -0.000000 0.000011 0.000011 11 H -0.000313 0.000003 0.000002 0.000000 0.000000 12 H -0.005268 0.000156 -0.000015 -0.000000 -0.000000 13 H 0.530383 0.006607 0.000162 0.000035 0.000035 14 O 0.006607 8.347720 -0.022706 -0.000912 -0.000912 15 Br 0.000162 -0.022706 34.914062 -0.037436 -0.037436 16 H 0.000035 -0.000912 -0.037436 0.494573 -0.034415 17 H 0.000035 -0.000912 -0.037436 -0.034415 0.494573 Mulliken charges: 1 1 C -0.453171 2 C 0.373580 3 C 0.913338 4 C 0.126805 5 C -0.262369 6 C -0.067497 7 C -0.359332 8 C -0.769653 9 H 0.127588 10 H 0.114985 11 H 0.116954 12 H 0.114339 13 H 0.129699 14 O -0.490999 15 Br -0.026110 16 H 0.205921 17 H 0.205921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041330 2 C 0.373580 3 C 0.913338 4 C 0.256504 5 C -0.148030 6 C 0.049458 7 C -0.244347 8 C -0.642065 14 O -0.490999 15 Br -0.026110 APT charges: 1 1 C 0.173625 2 C 1.339592 3 C -0.425538 4 C 0.009468 5 C -0.121002 6 C 0.048169 7 C -0.126362 8 C 0.033447 9 H 0.072482 10 H 0.048800 11 H 0.051355 12 H 0.045843 13 H 0.095143 14 O -0.995694 15 Br -0.272437 16 H 0.011555 17 H 0.011555 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.196735 2 C 1.339592 3 C -0.425538 4 C 0.104611 5 C -0.075159 6 C 0.099524 7 C -0.077562 8 C 0.105929 14 O -0.995694 15 Br -0.272437 Electronic spatial extent (au): = 2897.5107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2359 Y= -4.8273 Z= 0.0000 Tot= 6.4223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4691 YY= -69.9627 ZZ= -73.3436 XY= -0.8103 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7894 YY= -0.7042 ZZ= -4.0852 XY= -0.8103 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0079 YYY= -8.9286 ZZZ= 0.0000 XYY= 14.3512 XXY= -0.4042 XXZ= 0.0000 XZZ= 41.3514 YZZ= 5.8737 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2555.7680 YYYY= -515.0895 ZZZZ= -92.1279 XXXY= -149.1148 XXXZ= 0.0000 YYYX= -185.5853 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -512.8367 XXZZ= -537.7267 YYZZ= -110.8613 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -78.1181 N-N= 6.829487365809D+02 E-N=-8.414272690483D+03 KE= 2.954130899690D+03 Symmetry A' KE= 2.565510664567D+03 Symmetry A" KE= 3.886202351231D+02 Exact polarizability: 217.184 19.880 169.788 -0.000 -0.000 97.915 Approx polarizability: 232.669 22.743 209.671 0.000 -0.000 114.295 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0050 -0.0023 0.0029 5.0209 10.8049 14.0926 Low frequencies --- 35.0348 76.8046 124.5355 Diagonal vibrational polarizability: 24.2735744 5.3334928 76.4234543 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 34.9420 76.6362 124.5085 Red. masses -- 6.5803 2.8960 6.2522 Frc consts -- 0.0047 0.0100 0.0571 IR Inten -- 1.0781 9.5958 0.2366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.09 0.00 -0.00 0.32 0.11 -0.18 -0.00 2 6 -0.00 0.00 0.21 0.00 -0.00 0.07 0.06 -0.24 -0.00 3 6 -0.00 0.00 0.10 0.00 -0.00 0.06 0.03 -0.17 -0.00 4 6 -0.00 0.00 -0.14 0.00 -0.00 0.10 0.14 -0.04 -0.00 5 6 -0.00 -0.00 -0.28 0.00 0.00 0.03 0.08 0.14 -0.00 6 6 0.00 -0.00 -0.16 -0.00 0.00 -0.09 -0.09 0.17 0.00 7 6 0.00 -0.00 0.09 -0.00 0.00 -0.12 -0.20 0.03 0.00 8 6 0.00 0.00 0.21 -0.00 -0.00 -0.04 -0.13 -0.14 -0.00 9 1 0.00 0.00 0.41 -0.00 -0.00 -0.06 -0.21 -0.24 -0.00 10 1 0.00 -0.00 0.19 -0.00 0.00 -0.21 -0.34 0.05 0.00 11 1 0.00 -0.00 -0.27 -0.00 0.00 -0.16 -0.14 0.29 0.00 12 1 -0.00 -0.00 -0.49 0.00 0.00 0.07 0.17 0.24 -0.00 13 1 -0.00 0.00 -0.23 0.00 -0.00 0.18 0.28 -0.07 -0.00 14 8 -0.00 0.00 0.38 0.00 -0.00 -0.09 0.06 -0.24 0.00 15 35 0.00 -0.00 -0.09 -0.00 0.00 -0.04 -0.01 0.12 0.00 16 1 0.09 -0.00 0.09 0.03 0.29 0.53 0.18 -0.18 0.00 17 1 -0.09 0.00 0.09 -0.03 -0.29 0.53 0.18 -0.18 -0.00 4 5 6 A" A' A' Frequencies -- 157.9529 190.0531 308.4663 Red. masses -- 4.1641 13.9058 6.8501 Frc consts -- 0.0612 0.2959 0.3840 IR Inten -- 0.4391 1.5282 11.5153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.15 0.05 0.18 0.00 0.03 -0.18 -0.00 2 6 -0.00 -0.00 0.03 -0.13 0.03 0.00 0.05 -0.07 -0.00 3 6 -0.00 -0.00 0.26 -0.17 -0.09 -0.00 -0.12 0.18 0.00 4 6 0.00 -0.00 0.21 -0.18 -0.08 -0.00 -0.25 0.07 0.00 5 6 -0.00 0.00 -0.04 -0.21 -0.02 0.00 -0.22 -0.10 -0.00 6 6 -0.00 0.00 -0.23 -0.27 -0.01 0.00 -0.12 -0.13 -0.00 7 6 -0.00 0.00 -0.04 -0.29 -0.03 -0.00 -0.01 0.01 0.00 8 6 -0.00 -0.00 0.22 -0.25 -0.08 -0.00 -0.08 0.18 0.00 9 1 -0.00 -0.00 0.31 -0.28 -0.12 -0.00 -0.01 0.25 0.00 10 1 -0.00 0.00 -0.14 -0.32 -0.02 -0.00 0.14 -0.02 0.00 11 1 -0.00 0.00 -0.50 -0.29 0.02 0.00 -0.08 -0.23 -0.00 12 1 0.00 0.00 -0.13 -0.17 0.02 0.00 -0.30 -0.19 -0.00 13 1 0.00 -0.00 0.28 -0.17 -0.08 -0.00 -0.43 0.11 0.00 14 8 -0.00 -0.00 -0.18 -0.32 0.06 0.00 0.38 -0.13 0.00 15 35 0.00 0.00 0.01 0.30 0.00 -0.00 0.04 0.04 0.00 16 1 0.02 -0.20 -0.30 0.08 0.17 -0.01 0.11 -0.17 0.01 17 1 -0.02 0.20 -0.30 0.08 0.17 0.01 0.11 -0.17 -0.01 7 8 9 A" A" A' Frequencies -- 408.4119 423.5073 452.0698 Red. masses -- 2.8537 3.1342 7.6351 Frc consts -- 0.2805 0.3312 0.9193 IR Inten -- 0.0062 0.6555 0.2227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.02 0.22 0.00 2 6 -0.00 -0.00 -0.08 0.00 0.00 0.20 0.17 0.24 -0.00 3 6 -0.00 0.00 -0.07 0.00 -0.00 0.22 0.13 -0.11 -0.00 4 6 -0.00 0.00 0.23 0.00 -0.00 -0.01 0.08 -0.22 0.00 5 6 -0.00 0.00 -0.16 0.00 -0.00 -0.18 0.01 -0.10 0.00 6 6 0.00 -0.00 -0.07 -0.00 0.00 0.19 -0.22 -0.04 -0.00 7 6 0.00 0.00 0.23 -0.00 -0.00 -0.04 -0.21 -0.05 0.00 8 6 0.00 0.00 -0.15 -0.00 -0.00 -0.16 -0.12 -0.15 0.00 9 1 0.00 0.00 -0.37 -0.00 -0.00 -0.45 -0.26 -0.32 0.00 10 1 0.00 0.00 0.49 -0.00 -0.00 -0.12 -0.23 -0.05 0.00 11 1 0.00 -0.00 -0.15 -0.00 0.00 0.42 -0.25 0.05 -0.00 12 1 -0.00 -0.00 -0.33 0.00 0.00 -0.44 0.14 0.05 0.00 13 1 -0.00 0.00 0.53 0.00 -0.00 -0.09 0.05 -0.21 0.00 14 8 -0.00 0.00 0.03 0.00 0.00 -0.09 0.34 0.23 0.00 15 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 16 1 -0.04 0.11 0.07 0.08 -0.27 -0.17 -0.11 0.21 -0.01 17 1 0.04 -0.11 0.07 -0.08 0.27 -0.17 -0.11 0.21 0.01 10 11 12 A" A' A' Frequencies -- 568.9887 618.5743 632.9610 Red. masses -- 2.2301 6.9446 6.4906 Frc consts -- 0.4254 1.5656 1.5321 IR Inten -- 12.8188 95.8132 15.0759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.10 0.45 -0.01 0.00 0.12 0.00 0.00 2 6 -0.00 -0.00 0.21 0.23 -0.04 0.00 0.08 -0.01 0.00 3 6 -0.00 -0.00 -0.16 0.18 0.05 -0.00 0.01 0.16 -0.00 4 6 0.00 0.00 -0.04 -0.04 -0.14 -0.00 0.15 0.25 -0.00 5 6 0.00 0.00 0.07 -0.12 -0.06 0.00 0.31 -0.17 0.00 6 6 0.00 0.00 -0.10 -0.20 -0.03 -0.00 -0.01 -0.16 -0.00 7 6 0.00 -0.00 0.08 0.02 0.24 0.00 -0.16 -0.25 0.00 8 6 -0.00 -0.00 -0.05 0.07 0.16 -0.00 -0.29 0.18 -0.00 9 1 0.00 -0.00 0.11 -0.03 0.05 0.00 -0.19 0.29 0.00 10 1 -0.00 -0.00 0.31 0.18 0.21 0.00 0.07 -0.29 0.00 11 1 0.00 0.00 -0.10 -0.13 -0.20 -0.00 -0.15 0.21 -0.00 12 1 0.00 -0.00 0.30 -0.01 0.07 0.00 0.23 -0.26 0.00 13 1 0.00 0.00 0.17 -0.21 -0.11 0.00 -0.08 0.29 0.00 14 8 0.00 -0.00 -0.07 -0.21 0.02 -0.00 -0.09 0.01 -0.00 15 35 0.00 0.00 -0.01 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 16 1 0.13 -0.49 -0.26 0.38 -0.05 -0.02 0.09 -0.01 -0.01 17 1 -0.13 0.49 -0.26 0.38 -0.05 0.02 0.09 -0.01 0.01 13 14 15 A" A' A" Frequencies -- 700.5853 704.5677 767.8343 Red. masses -- 1.7390 5.8142 1.7269 Frc consts -- 0.5029 1.7005 0.5999 IR Inten -- 67.7572 23.1438 67.3657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.31 0.37 0.00 0.00 -0.00 -0.06 2 6 0.00 0.00 -0.00 -0.02 -0.08 -0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.10 -0.16 -0.05 -0.00 -0.00 -0.00 0.16 4 6 0.00 -0.00 0.08 -0.11 0.14 0.00 -0.00 0.00 -0.09 5 6 0.00 -0.00 -0.14 -0.10 0.13 -0.00 -0.00 0.00 0.02 6 6 -0.00 -0.00 0.07 0.16 0.05 0.00 0.00 0.00 -0.12 7 6 -0.00 0.00 -0.14 0.01 -0.15 -0.00 -0.00 -0.00 0.01 8 6 0.00 0.00 0.07 -0.01 -0.13 0.00 -0.00 -0.00 -0.11 9 1 -0.00 -0.00 0.52 0.13 0.03 0.00 0.00 -0.00 0.15 10 1 0.00 0.00 0.17 -0.18 -0.12 0.00 -0.00 -0.00 0.60 11 1 -0.00 -0.00 0.59 0.16 0.05 0.00 0.00 0.00 0.40 12 1 0.00 0.00 0.16 -0.25 -0.05 0.00 -0.00 -0.00 0.53 13 1 -0.00 -0.00 0.50 0.03 0.12 0.00 0.00 0.00 0.06 14 8 -0.00 0.00 -0.00 0.08 -0.11 0.00 -0.00 0.00 -0.00 15 35 0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 16 1 0.01 -0.01 -0.01 0.33 0.30 -0.05 0.01 0.21 0.09 17 1 -0.01 0.01 -0.01 0.33 0.30 0.05 -0.01 -0.21 0.09 16 17 18 A' A" A" Frequencies -- 780.7060 858.0138 898.8552 Red. masses -- 6.5098 1.2558 1.8880 Frc consts -- 2.3377 0.5447 0.8987 IR Inten -- 0.2911 0.1402 6.5133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.39 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 2 6 -0.11 -0.19 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.20 3 6 0.06 0.02 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.07 4 6 0.10 -0.10 -0.00 0.00 -0.00 -0.08 -0.00 0.00 -0.03 5 6 0.12 -0.13 0.00 0.00 -0.00 -0.07 -0.00 0.00 0.00 6 6 -0.14 -0.06 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.06 7 6 0.03 0.21 0.00 0.00 0.00 0.06 -0.00 -0.00 0.03 8 6 0.01 0.19 -0.00 0.00 0.00 0.08 -0.00 -0.00 -0.03 9 1 -0.04 0.14 0.00 -0.00 0.00 -0.53 -0.00 -0.00 0.19 10 1 0.29 0.17 0.00 0.00 0.00 -0.43 -0.00 -0.00 -0.23 11 1 -0.13 -0.09 0.00 -0.00 0.00 0.07 0.00 -0.00 -0.32 12 1 0.27 0.04 0.00 0.00 0.00 0.54 -0.00 -0.00 -0.08 13 1 -0.01 -0.08 0.00 0.00 -0.00 0.46 -0.00 0.00 0.26 14 8 0.05 -0.28 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 15 35 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 16 1 -0.15 0.35 -0.03 -0.02 -0.01 -0.00 0.27 0.47 0.18 17 1 -0.15 0.35 0.03 0.02 0.01 -0.00 -0.27 -0.47 0.18 19 20 21 A" A' A" Frequencies -- 962.8717 995.4236 998.4146 Red. masses -- 1.4940 4.0499 1.3852 Frc consts -- 0.8161 2.3644 0.8136 IR Inten -- 0.3829 107.7720 0.2244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 -0.15 0.07 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.08 0.35 -0.10 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.08 0.18 0.02 0.00 0.00 0.00 0.01 4 6 0.00 -0.00 -0.08 -0.01 0.12 0.00 -0.00 0.00 -0.10 5 6 0.00 -0.00 -0.02 -0.17 0.11 -0.00 -0.00 0.00 0.08 6 6 -0.00 0.00 0.09 -0.01 -0.04 0.00 -0.00 -0.00 0.03 7 6 0.00 0.00 0.03 -0.02 -0.12 0.00 -0.00 -0.00 -0.10 8 6 0.00 0.00 -0.11 0.01 -0.02 -0.00 0.00 -0.00 0.07 9 1 0.00 0.00 0.60 -0.06 -0.12 0.00 -0.00 -0.00 -0.39 10 1 0.00 0.00 -0.17 -0.01 -0.13 -0.00 -0.00 -0.00 0.55 11 1 -0.00 0.00 -0.53 0.03 -0.17 -0.00 0.00 -0.00 -0.19 12 1 0.00 0.00 0.09 -0.29 -0.01 0.00 -0.00 -0.00 -0.42 13 1 0.00 -0.00 0.46 -0.04 0.14 -0.00 -0.00 0.00 0.55 14 8 0.00 0.00 0.02 -0.08 -0.06 0.00 -0.00 -0.00 0.00 15 35 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 16 1 -0.12 -0.14 -0.05 -0.52 0.10 0.01 -0.02 0.00 -0.00 17 1 0.12 0.14 -0.05 -0.52 0.10 -0.01 0.02 -0.00 -0.00 22 23 24 A' A" A' Frequencies -- 1018.5205 1020.1521 1046.5999 Red. masses -- 6.1414 1.3317 2.0880 Frc consts -- 3.7537 0.8166 1.3475 IR Inten -- 14.4658 0.0001 1.9873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 2 6 -0.08 0.01 0.00 0.00 -0.00 -0.01 0.05 -0.01 -0.00 3 6 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 4 6 0.06 0.38 -0.00 -0.00 -0.00 -0.05 -0.07 0.06 -0.00 5 6 0.06 -0.04 0.00 -0.00 0.00 0.10 0.07 -0.16 0.00 6 6 -0.36 -0.13 -0.00 0.00 0.00 -0.10 0.13 0.05 -0.00 7 6 0.01 0.06 0.00 -0.00 -0.00 0.07 -0.04 0.17 -0.00 8 6 0.30 -0.26 -0.00 -0.00 0.00 -0.03 -0.02 -0.09 -0.00 9 1 0.26 -0.33 0.00 -0.00 0.00 0.19 -0.24 -0.34 0.00 10 1 0.01 0.04 -0.00 0.00 -0.00 -0.43 -0.41 0.24 -0.00 11 1 -0.38 -0.12 0.00 0.00 0.00 0.58 0.14 0.05 0.00 12 1 0.06 -0.01 -0.00 -0.00 0.00 -0.55 -0.17 -0.46 -0.00 13 1 0.00 0.40 0.00 0.00 -0.00 0.34 -0.45 0.13 0.00 14 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 15 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.12 -0.01 0.00 -0.02 -0.02 -0.01 -0.09 0.01 -0.00 17 1 0.12 -0.01 -0.00 0.02 0.02 -0.01 -0.09 0.01 0.00 25 26 27 A' A" A' Frequencies -- 1106.7058 1168.2461 1182.0161 Red. masses -- 1.6113 1.1244 1.1677 Frc consts -- 1.1627 0.9041 0.9612 IR Inten -- 8.0104 1.0045 37.4220 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 -0.00 0.03 0.01 -0.00 -0.00 2 6 -0.01 0.01 -0.00 0.00 0.00 -0.09 0.03 -0.00 0.00 3 6 -0.04 -0.07 0.00 -0.00 -0.00 0.02 -0.05 -0.01 -0.00 4 6 0.08 0.07 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 5 6 -0.05 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.06 0.00 6 6 0.02 -0.08 0.00 -0.00 0.00 0.00 -0.03 0.06 -0.00 7 6 0.04 0.10 -0.00 0.00 0.00 -0.00 0.04 0.00 0.00 8 6 -0.11 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 9 1 -0.31 -0.21 0.00 0.00 0.00 -0.00 0.04 0.03 0.00 10 1 0.25 0.07 0.00 0.00 0.00 0.01 0.33 -0.05 -0.00 11 1 0.19 -0.52 0.00 -0.00 0.00 0.00 -0.24 0.63 -0.00 12 1 -0.21 -0.17 -0.00 0.00 -0.00 -0.00 -0.33 -0.43 0.00 13 1 0.60 -0.02 0.00 0.00 -0.00 0.03 0.33 -0.06 -0.00 14 8 0.01 0.02 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 15 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.01 -0.02 -0.01 0.70 -0.08 -0.01 -0.10 0.00 -0.00 17 1 -0.01 -0.02 0.01 -0.70 0.08 -0.01 -0.10 0.00 0.00 28 29 30 A' A' A' Frequencies -- 1197.4427 1208.6216 1295.5581 Red. masses -- 1.4523 1.5605 1.8553 Frc consts -- 1.2269 1.3431 1.8347 IR Inten -- 200.1594 94.7288 36.6063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.06 -0.00 -0.00 -0.16 0.01 0.00 2 6 -0.09 -0.00 -0.00 0.07 -0.00 0.00 0.16 -0.02 -0.00 3 6 0.14 0.04 0.00 -0.14 -0.06 -0.00 -0.08 -0.09 0.00 4 6 -0.00 0.01 -0.00 -0.06 0.00 0.00 -0.04 0.01 -0.00 5 6 -0.04 0.03 -0.00 0.07 0.01 0.00 0.04 0.00 -0.00 6 6 0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 7 6 0.04 -0.04 -0.00 0.07 0.03 0.00 0.00 0.04 -0.00 8 6 -0.05 -0.03 -0.00 -0.04 -0.04 0.00 -0.02 -0.00 -0.00 9 1 -0.42 -0.46 -0.00 -0.14 -0.14 0.00 0.12 0.17 -0.00 10 1 0.51 -0.12 0.00 0.54 -0.04 -0.00 0.22 0.01 0.00 11 1 -0.05 0.19 0.00 -0.02 0.04 -0.00 -0.01 0.03 0.00 12 1 -0.06 0.02 -0.00 0.37 0.36 0.00 0.05 0.02 -0.00 13 1 -0.35 0.08 0.00 -0.32 0.05 -0.00 -0.06 0.02 0.00 14 8 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 15 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.26 -0.01 -0.01 -0.35 -0.00 -0.01 0.64 0.07 0.05 17 1 0.26 -0.01 0.01 -0.35 -0.00 0.01 0.64 0.07 -0.05 31 32 33 A' A' A' Frequencies -- 1331.4331 1359.4698 1430.4773 Red. masses -- 5.2633 1.4564 1.0944 Frc consts -- 5.4973 1.5859 1.3194 IR Inten -- 17.1459 12.4917 36.2385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.08 -0.00 2 6 0.09 -0.01 -0.00 0.03 -0.01 -0.00 -0.01 0.01 0.00 3 6 -0.14 0.33 0.00 -0.03 0.07 0.00 0.00 0.01 -0.00 4 6 0.19 -0.05 -0.00 -0.12 -0.01 -0.00 0.00 -0.00 0.00 5 6 -0.14 -0.20 -0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.07 0.19 0.00 0.04 -0.09 0.00 0.00 0.00 0.00 7 6 0.24 -0.06 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 8 6 -0.12 -0.18 0.00 0.08 0.05 0.00 0.00 -0.00 0.00 9 1 -0.09 -0.16 -0.00 -0.38 -0.48 -0.00 -0.01 -0.02 0.00 10 1 -0.41 0.05 0.00 -0.22 0.02 0.00 0.03 -0.01 0.00 11 1 0.07 -0.20 0.00 -0.10 0.29 0.00 0.01 -0.02 0.00 12 1 0.34 0.37 -0.00 0.24 0.25 -0.00 -0.01 -0.01 0.00 13 1 0.17 -0.04 0.00 0.54 -0.13 0.00 0.01 -0.01 -0.00 14 8 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 15 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.19 0.02 0.01 0.07 0.01 0.00 -0.02 0.56 0.43 17 1 0.19 0.02 -0.01 0.07 0.01 -0.00 -0.02 0.56 -0.43 34 35 36 A' A' A' Frequencies -- 1481.7532 1525.3229 1614.3151 Red. masses -- 2.1597 2.0837 5.1065 Frc consts -- 2.7939 2.8563 7.8406 IR Inten -- 29.5730 0.5044 24.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.03 -0.01 0.00 0.03 0.01 -0.00 -0.03 -0.06 0.00 3 6 0.06 -0.15 -0.00 -0.13 -0.03 0.00 0.10 -0.24 -0.00 4 6 0.05 0.09 0.00 0.11 -0.07 -0.00 -0.19 0.11 0.00 5 6 -0.13 -0.05 0.00 0.06 0.14 -0.00 0.06 -0.17 0.00 6 6 0.04 -0.12 0.00 -0.08 -0.05 0.00 -0.15 0.32 0.00 7 6 0.14 0.04 0.00 0.12 -0.05 0.00 0.16 -0.17 0.00 8 6 -0.10 0.04 0.00 0.04 0.11 0.00 0.02 0.19 0.00 9 1 0.01 0.19 0.00 -0.36 -0.34 -0.00 -0.31 -0.16 -0.00 10 1 -0.45 0.16 -0.00 -0.46 0.04 0.00 -0.27 -0.12 -0.00 11 1 -0.23 0.60 0.00 -0.12 -0.01 0.00 0.15 -0.51 0.00 12 1 0.20 0.38 0.00 -0.35 -0.33 -0.00 0.18 -0.05 0.00 13 1 -0.12 0.13 -0.00 -0.44 0.02 -0.00 0.30 0.03 -0.00 14 8 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.02 0.06 -0.00 15 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.01 0.04 0.03 0.03 0.01 0.01 -0.01 0.03 0.02 17 1 -0.01 0.04 -0.03 0.03 0.01 -0.01 -0.01 0.03 -0.02 37 38 39 A' A' A' Frequencies -- 1630.9078 1721.3737 3100.5985 Red. masses -- 5.2568 11.6553 1.0570 Frc consts -- 8.2381 20.3480 5.9869 IR Inten -- 60.1313 336.4278 26.2372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.07 0.00 2 6 0.02 0.07 -0.00 0.09 0.76 -0.00 0.00 0.00 0.00 3 6 -0.15 -0.11 0.00 0.07 -0.10 0.00 0.00 0.00 0.00 4 6 0.27 0.05 -0.00 -0.09 0.04 -0.00 -0.00 -0.00 0.00 5 6 -0.23 -0.19 -0.00 0.04 -0.01 -0.00 0.00 0.00 0.00 6 6 0.12 0.09 0.00 -0.03 0.03 0.00 0.00 -0.00 0.00 7 6 -0.25 -0.05 0.00 0.08 -0.01 0.00 -0.00 0.00 -0.00 8 6 0.23 0.19 0.00 -0.07 -0.01 0.00 0.00 -0.00 -0.00 9 1 -0.25 -0.37 -0.00 0.02 0.11 -0.00 -0.02 0.02 0.00 10 1 0.29 -0.15 0.00 -0.08 0.02 0.00 -0.00 -0.01 -0.00 11 1 0.17 0.00 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 12 1 0.19 0.34 -0.00 0.04 -0.01 -0.00 -0.00 0.00 0.00 13 1 -0.31 0.17 -0.00 0.12 0.03 -0.00 0.00 -0.00 0.00 14 8 -0.00 -0.04 -0.00 -0.07 -0.50 -0.00 -0.00 -0.00 0.00 15 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.03 -0.01 -0.00 0.13 -0.14 -0.09 -0.01 -0.39 0.58 17 1 0.03 -0.01 0.00 0.13 -0.14 0.09 -0.01 -0.39 -0.58 40 41 42 A" A' A' Frequencies -- 3158.6190 3171.5784 3181.0149 Red. masses -- 1.1072 1.0867 1.0892 Frc consts -- 6.5083 6.4406 6.4937 IR Inten -- 1.9715 0.2850 9.7092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 0.00 5 6 0.00 -0.00 0.00 0.04 -0.03 -0.00 0.04 -0.04 0.00 6 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.00 0.01 -0.00 7 6 0.00 0.00 0.00 0.01 0.04 -0.00 -0.01 -0.06 0.00 8 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 9 1 -0.00 0.00 -0.00 -0.11 0.09 0.00 0.23 -0.20 -0.00 10 1 -0.00 -0.00 0.00 -0.07 -0.43 0.00 0.11 0.65 -0.00 11 1 0.00 0.00 -0.00 0.65 0.24 0.00 -0.07 -0.03 -0.00 12 1 -0.00 0.00 0.00 -0.41 0.34 -0.00 -0.50 0.42 0.00 13 1 0.00 -0.00 0.00 -0.02 -0.13 -0.00 -0.04 -0.21 0.00 14 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.01 -0.41 0.57 0.00 0.00 -0.00 -0.00 -0.00 0.01 17 1 0.01 0.41 0.57 0.00 0.00 0.00 -0.00 -0.00 -0.01 43 44 45 A' A' A' Frequencies -- 3188.9110 3198.6746 3201.8948 Red. masses -- 1.0927 1.0936 1.0944 Frc consts -- 6.5471 6.5926 6.6104 IR Inten -- 21.9308 12.7685 7.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.02 0.00 0.01 0.03 0.00 -0.01 -0.07 0.00 5 6 -0.03 0.02 0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 6 6 -0.05 -0.02 -0.00 0.02 0.00 -0.00 0.02 0.01 0.00 7 6 -0.00 -0.03 0.00 0.01 0.04 0.00 0.00 0.02 -0.00 8 6 -0.03 0.03 -0.00 -0.05 0.04 -0.00 -0.02 0.01 -0.00 9 1 0.36 -0.31 -0.00 0.59 -0.51 0.00 0.18 -0.15 0.00 10 1 0.05 0.33 0.00 -0.08 -0.46 0.00 -0.04 -0.21 0.00 11 1 0.62 0.23 0.00 -0.18 -0.06 -0.00 -0.18 -0.07 -0.00 12 1 0.30 -0.25 -0.00 0.02 -0.02 -0.00 -0.28 0.23 -0.00 13 1 0.05 0.27 0.00 -0.06 -0.36 0.00 0.15 0.84 0.00 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 17 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 35 and mass 78.91834 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 526.558859 4896.801173 5412.083164 X 0.987399 -0.158249 0.000000 Y 0.158249 0.987399 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16449 0.01769 0.01600 Rotational constants (GHZ): 3.42743 0.36856 0.33347 Zero-point vibrational energy 336177.9 (Joules/Mol) 80.34844 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.27 110.26 179.14 227.26 273.44 (Kelvin) 443.81 587.61 609.33 650.43 818.65 889.99 910.69 1007.99 1013.72 1104.74 1123.26 1234.49 1293.25 1385.36 1432.19 1436.50 1465.42 1467.77 1505.82 1592.30 1680.85 1700.66 1722.85 1738.94 1864.02 1915.64 1955.97 2058.14 2131.91 2194.60 2322.64 2346.51 2476.67 4461.07 4544.55 4563.19 4576.77 4588.13 4602.18 4606.81 Zero-point correction= 0.128043 (Hartree/Particle) Thermal correction to Energy= 0.137027 Thermal correction to Enthalpy= 0.137971 Thermal correction to Gibbs Free Energy= 0.091562 Sum of electronic and zero-point Energies= -2958.425255 Sum of electronic and thermal Energies= -2958.416272 Sum of electronic and thermal Enthalpies= -2958.415328 Sum of electronic and thermal Free Energies= -2958.461737 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.985 32.748 97.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.013 Vibrational 84.208 26.787 24.910 Vibration 1 0.594 1.983 5.527 Vibration 2 0.599 1.965 3.975 Vibration 3 0.610 1.928 3.029 Vibration 4 0.621 1.894 2.574 Vibration 5 0.633 1.854 2.227 Vibration 6 0.698 1.658 1.371 Vibration 7 0.773 1.452 0.932 Vibration 8 0.786 1.419 0.880 Vibration 9 0.811 1.356 0.790 Vibration 10 0.925 1.098 0.506 Vibration 11 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.766685D-42 -42.115383 -96.974253 Total V=0 0.603164D+17 16.780436 38.638381 Vib (Bot) 0.523676D-56 -56.280937 -129.591646 Vib (Bot) 1 0.592351D+01 0.772579 1.778930 Vib (Bot) 2 0.268866D+01 0.429535 0.989041 Vib (Bot) 3 0.163957D+01 0.214729 0.494432 Vib (Bot) 4 0.128071D+01 0.107451 0.247414 Vib (Bot) 5 0.105305D+01 0.022451 0.051695 Vib (Bot) 6 0.613554D+00 -0.212147 -0.488488 Vib (Bot) 7 0.433709D+00 -0.362802 -0.835382 Vib (Bot) 8 0.413493D+00 -0.383532 -0.883114 Vib (Bot) 9 0.378700D+00 -0.421705 -0.971012 Vib (Bot) 10 0.270759D+00 -0.567417 -1.306526 Vib (Bot) 11 0.236771D+00 -0.625672 -1.440662 Vib (V=0) 0.411985D+03 2.614882 6.020987 Vib (V=0) 1 0.644458D+01 0.809195 1.863239 Vib (V=0) 2 0.323475D+01 0.509841 1.173952 Vib (V=0) 3 0.221411D+01 0.345200 0.794851 Vib (V=0) 4 0.187485D+01 0.272967 0.628530 Vib (V=0) 5 0.166573D+01 0.221604 0.510263 Vib (V=0) 6 0.129148D+01 0.111089 0.255793 Vib (V=0) 7 0.116189D+01 0.065166 0.150051 Vib (V=0) 8 0.114883D+01 0.060255 0.138742 Vib (V=0) 9 0.112723D+01 0.052011 0.119760 Vib (V=0) 10 0.106860D+01 0.028817 0.066353 Vib (V=0) 11 0.105323D+01 0.022522 0.051859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.133723D+07 6.126208 14.106114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067574 -0.000000000 0.000036425 2 6 -0.000033896 -0.000000000 0.000021200 3 6 -0.000069109 0.000000000 0.000001958 4 6 0.000059166 -0.000000000 0.000047495 5 6 0.000005286 0.000000000 -0.000035716 6 6 -0.000018022 0.000000000 0.000016690 7 6 -0.000013540 0.000000000 -0.000045057 8 6 0.000086952 0.000000000 0.000030217 9 1 -0.000008736 -0.000000000 -0.000004937 10 1 -0.000001347 -0.000000000 -0.000007521 11 1 -0.000002810 0.000000000 0.000001344 12 1 -0.000004585 -0.000000000 0.000007235 13 1 -0.000021181 -0.000000000 -0.000011907 14 8 0.000062844 -0.000000000 -0.000061849 15 35 0.000021655 -0.000000000 0.000029366 16 1 0.000002448 0.000000982 -0.000012472 17 1 0.000002448 -0.000000982 -0.000012472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086952 RMS 0.000028314 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087584 RMS 0.000021115 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00216 0.00376 0.01479 0.01706 0.01768 Eigenvalues --- 0.02183 0.02332 0.02508 0.02743 0.02846 Eigenvalues --- 0.02863 0.03687 0.05249 0.06410 0.10839 Eigenvalues --- 0.11296 0.11352 0.11868 0.12398 0.12425 Eigenvalues --- 0.12769 0.17285 0.18466 0.18635 0.19493 Eigenvalues --- 0.19608 0.20482 0.21912 0.26878 0.29680 Eigenvalues --- 0.33184 0.34255 0.34495 0.35211 0.35650 Eigenvalues --- 0.35699 0.35886 0.36631 0.36967 0.41085 Eigenvalues --- 0.41864 0.45294 0.45694 0.50167 0.80313 Angle between quadratic step and forces= 34.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026666 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.62D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00003 0.00000 -0.00009 -0.00009 2.87834 R2 3.70700 -0.00003 0.00000 -0.00020 -0.00020 3.70680 R3 2.05469 0.00001 0.00000 0.00004 0.00004 2.05472 R4 2.05469 0.00001 0.00000 0.00004 0.00004 2.05472 R5 2.82291 0.00001 0.00000 -0.00003 -0.00003 2.82288 R6 2.29539 -0.00009 0.00000 -0.00008 -0.00008 2.29530 R7 2.64769 0.00001 0.00000 0.00003 0.00003 2.64771 R8 2.64630 0.00005 0.00000 0.00012 0.00012 2.64642 R9 2.61992 -0.00003 0.00000 -0.00006 -0.00006 2.61986 R10 2.04443 0.00001 0.00000 0.00004 0.00004 2.04447 R11 2.63489 -0.00001 0.00000 -0.00005 -0.00005 2.63484 R12 2.04665 0.00001 0.00000 0.00003 0.00003 2.04668 R13 2.62957 0.00002 0.00000 0.00007 0.00007 2.62964 R14 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R15 2.62671 -0.00003 0.00000 -0.00010 -0.00010 2.62661 R16 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R17 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 A1 1.98029 -0.00004 0.00000 -0.00011 -0.00011 1.98018 A2 1.93487 0.00002 0.00000 0.00011 0.00011 1.93498 A3 1.93487 0.00002 0.00000 0.00011 0.00011 1.93498 A4 1.85376 0.00001 0.00000 0.00003 0.00003 1.85379 A5 1.85376 0.00001 0.00000 0.00003 0.00003 1.85379 A6 1.90202 -0.00001 0.00000 -0.00019 -0.00019 1.90183 A7 2.03272 0.00008 0.00000 0.00027 0.00027 2.03299 A8 2.12956 -0.00007 0.00000 -0.00022 -0.00022 2.12934 A9 2.12090 -0.00002 0.00000 -0.00005 -0.00005 2.12085 A10 2.06115 -0.00002 0.00000 -0.00003 -0.00003 2.06112 A11 2.14275 0.00004 0.00000 0.00010 0.00010 2.14285 A12 2.07929 -0.00002 0.00000 -0.00007 -0.00007 2.07921 A13 2.10273 0.00001 0.00000 0.00002 0.00002 2.10274 A14 2.07494 -0.00003 0.00000 -0.00021 -0.00021 2.07473 A15 2.10551 0.00002 0.00000 0.00020 0.00020 2.10571 A16 2.09419 0.00001 0.00000 0.00002 0.00002 2.09421 A17 2.09312 -0.00001 0.00000 -0.00007 -0.00007 2.09305 A18 2.09588 0.00001 0.00000 0.00005 0.00005 2.09593 A19 2.09476 0.00001 0.00000 0.00003 0.00003 2.09478 A20 2.09468 -0.00001 0.00000 -0.00007 -0.00007 2.09461 A21 2.09375 0.00000 0.00000 0.00004 0.00004 2.09379 A22 2.09614 -0.00001 0.00000 -0.00006 -0.00006 2.09608 A23 2.09701 0.00001 0.00000 0.00005 0.00005 2.09705 A24 2.09004 0.00000 0.00000 0.00001 0.00001 2.09006 A25 2.09928 0.00001 0.00000 0.00007 0.00007 2.09935 A26 2.11176 -0.00001 0.00000 -0.00014 -0.00014 2.11162 A27 2.07215 0.00000 0.00000 0.00007 0.00007 2.07222 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05744 -0.00000 0.00000 0.00005 0.00005 -1.05739 D4 2.08415 -0.00000 0.00000 0.00005 0.00005 2.08420 D5 1.05744 0.00000 0.00000 -0.00005 -0.00005 1.05739 D6 -2.08415 0.00000 0.00000 -0.00005 -0.00005 -2.08420 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-5.167126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,15) 1.9617 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2147 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4004 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3915 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.39 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0828 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.4623 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.8598 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8598 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.2125 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.2125 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.9779 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4663 -DE/DX = 0.0001 ! ! A8 A(1,2,14) 122.0149 -DE/DX = -0.0001 ! ! A9 A(3,2,14) 121.5188 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0951 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7706 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1344 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4774 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.8856 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.6371 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.988 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9268 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0852 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0207 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0164 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.963 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0999 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1496 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7505 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2798 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.995 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.7253 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -60.5868 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 119.4132 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 60.5868 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -119.4132 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.252673D+01 0.642231D+01 0.214225D+02 x 0.252662D+01 0.642204D+01 0.214216D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.231366D-01 0.588074D-01 0.196160D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.161629D+03 0.239510D+02 0.266490D+02 aniso 0.109564D+03 0.162357D+02 0.180646D+02 xx 0.209638D+03 0.310651D+02 0.345646D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.979153D+02 0.145095D+02 0.161440D+02 zx 0.263806D+02 0.390921D+01 0.434958D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.177334D+03 0.262782D+02 0.292384D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00507586 0.00000000 0.02028762 6 -2.88347315 -0.00000000 0.03487134 6 -4.12874294 -0.00000000 2.56827428 6 -6.77494714 -0.00000000 2.65694132 6 -8.02740720 -0.00000000 4.95810418 6 -6.65249611 -0.00000000 7.20582383 6 -4.02375286 -0.00000000 7.14005997 6 -2.76368206 -0.00000000 4.83532266 1 -0.71916845 0.00000000 4.83323529 1 -2.95207369 -0.00000000 8.88322857 1 -7.63025519 -0.00000000 9.00439543 1 -10.07347819 -0.00000000 5.00698632 1 -7.82192441 -0.00000000 0.90094650 8 -4.11019343 -0.00000000 -1.90522056 35 1.45360273 0.00000000 -3.38766356 1 0.73132932 1.67252141 0.95949527 1 0.73132932 -1.67252141 0.95949527 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.252673D+01 0.642231D+01 0.214225D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.252673D+01 0.642231D+01 0.214225D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.161629D+03 0.239510D+02 0.266490D+02 aniso 0.109564D+03 0.162357D+02 0.180646D+02 xx 0.176854D+03 0.262070D+02 0.291592D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.979153D+02 0.145095D+02 0.161440D+02 zx -0.260804D+02 -0.386472D+01 -0.430008D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.210118D+03 0.311363D+02 0.346438D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\21-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H7OBr alpha-bromoacetophenone (H2O)\\0,1\C,0.0107106 986,0.,0.0027842228\C,0.0044803557,0.,1.5259732797\C,1.3390092511,0.,2 .1971897576\C,1.3731055697,0.,3.5978716483\C,2.5847086134,0.,4.2717675 602\C,3.780762951,0.,3.5551178675\C,3.7587013568,0.,2.1637864996\C,2.5 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0245,0.00000098,0.00001247\\\@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 45 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 45 minutes 55.1 seconds. File lengths (MBytes): RWF= 240 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 07:48:49 2025.