Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225132/Gau-2189413.inp" -scrdir="/scratch/webmo-1704971/225132/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2189414. 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 15-Feb-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; --------------------------------------------- C6H5OBr para-bromination arenium phenoxide Cs --------------------------------------------- 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 H 6 B6 5 A5 4 D4 0 H 5 B7 6 A6 1 D5 0 O 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 3 A9 4 D8 0 Br 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.48946 B2 1.33889 B3 1.43599 B4 1.43599 B5 1.33889 B6 1.07407 B7 1.06106 B8 1.135 B9 1.06106 B10 1.07407 B11 2.05374 B12 1.09448 A1 122.20852 A2 121.25326 A3 118.79265 A4 121.25326 A5 120.11633 A6 120.18836 A7 120.60277 A8 118.55342 A9 120.11633 A10 108.75436 A11 109.03737 D1 -0.29184 D2 0.3107 D3 -0.3107 D4 -179.52787 D5 179.4698 D6 -179.82264 D7 179.50176 D8 179.52787 D9 121.9602 D10 -122.0448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4895 estimate D2E/DX2 ! ! R2 R(1,6) 1.4895 estimate D2E/DX2 ! ! R3 R(1,12) 2.0537 estimate D2E/DX2 ! ! R4 R(1,13) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.3389 estimate D2E/DX2 ! ! R6 R(2,11) 1.0741 estimate D2E/DX2 ! ! R7 R(3,4) 1.436 estimate D2E/DX2 ! ! R8 R(3,10) 1.0611 estimate D2E/DX2 ! ! R9 R(4,5) 1.436 estimate D2E/DX2 ! ! R10 R(4,9) 1.135 estimate D2E/DX2 ! ! R11 R(5,6) 1.3389 estimate D2E/DX2 ! ! R12 R(5,8) 1.0611 estimate D2E/DX2 ! ! R13 R(6,7) 1.0741 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.2826 estimate D2E/DX2 ! ! A2 A(2,1,12) 108.7544 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.0374 estimate D2E/DX2 ! ! A4 A(6,1,12) 108.7544 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.0374 estimate D2E/DX2 ! ! A6 A(12,1,13) 106.7054 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2085 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.6749 estimate D2E/DX2 ! ! A9 A(3,2,11) 120.1163 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2533 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.1884 estimate D2E/DX2 ! ! A12 A(4,3,10) 118.5534 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.7926 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.6028 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.6028 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.2533 estimate D2E/DX2 ! ! A17 A(4,5,8) 118.5534 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.1884 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.2085 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.6749 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.1163 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2463 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.5776 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 121.9602 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -57.8637 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -122.0448 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 58.1313 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.2463 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 179.5776 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -121.9602 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 57.8637 estimate D2E/DX2 ! ! D11 D(13,1,6,5) 122.0448 estimate D2E/DX2 ! ! D12 D(13,1,6,7) -58.1313 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.2918 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -179.4698 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 179.5279 estimate D2E/DX2 ! ! D16 D(11,2,3,10) 0.3499 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.3107 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 179.8226 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 179.5018 estimate D2E/DX2 ! ! D20 D(10,3,4,9) -0.9863 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.3107 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -179.5018 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -179.8226 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.9863 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.2918 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.5279 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.4698 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.3499 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= 72 maximum allowed number of steps= 100. 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 1.489456 3 6 0 1.132856 0.000000 2.203089 4 6 0 2.417538 -0.006253 1.561509 5 6 0 2.474044 -0.005766 0.126629 6 6 0 1.357669 -0.005837 -0.612519 7 1 0 1.421204 -0.013122 -1.684680 8 1 0 3.425195 -0.018503 -0.343475 9 8 0 3.370953 -0.003163 2.177312 10 1 0 1.095474 -0.008487 3.263456 11 1 0 -0.951185 -0.002924 1.988310 12 35 0 -1.029388 -1.649914 -0.660302 13 1 0 -0.548948 0.876975 -0.357002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489456 0.000000 3 C 2.477289 1.338893 0.000000 4 C 2.877992 2.418620 1.435992 0.000000 5 C 2.477289 2.824575 2.471943 1.435992 0.000000 6 C 1.489456 2.502318 2.824575 2.418620 1.338893 7 H 2.204119 3.477805 3.898469 3.395654 2.095082 8 H 3.442423 3.884834 3.426389 2.155107 1.061060 9 O 4.012982 3.440419 2.238248 1.135000 2.238248 10 H 3.442423 2.084997 1.061060 2.155107 3.426389 11 H 2.204119 1.074066 2.095082 3.395654 3.898469 12 Br 2.053742 2.898847 3.949243 4.418072 3.949243 13 H 1.094477 2.116562 3.186160 3.641540 3.186160 6 7 8 9 10 6 C 0.000000 7 H 1.074066 0.000000 8 H 2.084997 2.411398 0.000000 9 O 3.440419 4.326269 2.521417 0.000000 10 H 3.884834 4.958847 4.293909 2.521417 0.000000 11 H 3.477805 4.372549 4.958847 4.326269 2.411398 12 Br 2.898847 3.119910 4.754492 5.488793 4.754492 13 H 2.116562 2.537026 4.073804 4.750055 4.073804 11 12 13 11 H 0.000000 12 Br 3.119910 0.000000 13 H 2.537026 2.589977 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.679130 -0.563261 -0.000000 2 6 0 -0.676190 0.244866 1.251159 3 6 0 -0.676190 1.583673 1.235971 4 6 0 -0.672801 2.314724 0.000000 5 6 0 -0.676190 1.583673 -1.235971 6 6 0 -0.676190 0.244866 -1.251159 7 1 0 -0.671099 -0.283481 -2.186275 8 1 0 -0.665564 2.127590 -2.146954 9 8 0 -0.675860 3.449719 0.000000 10 1 0 -0.665564 2.127590 2.146954 11 1 0 -0.671099 -0.283481 2.186275 12 35 0 0.970756 -1.786262 -0.000000 13 1 0 -1.556124 -1.218059 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0386276 0.7234455 0.6651895 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 530.3274170722 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.11D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 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") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.05730245 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0012 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82557 -62.47970 -56.29972 -56.29553 -56.29548 Alpha occ. eigenvalues -- -19.11407 -10.26821 -10.25255 -10.21619 -10.21619 Alpha occ. eigenvalues -- -10.19198 -10.19197 -8.69790 -6.52939 -6.51617 Alpha occ. eigenvalues -- -6.51594 -2.63942 -2.63581 -2.63563 -2.62513 Alpha occ. eigenvalues -- -2.62513 -1.10279 -0.88892 -0.80125 -0.79442 Alpha occ. eigenvalues -- -0.72717 -0.64576 -0.62540 -0.53905 -0.51503 Alpha occ. eigenvalues -- -0.49271 -0.46837 -0.46546 -0.44673 -0.43593 Alpha occ. eigenvalues -- -0.39585 -0.39289 -0.31741 -0.30125 -0.29673 Alpha occ. eigenvalues -- -0.28974 -0.26641 Alpha virt. eigenvalues -- -0.10301 -0.03467 -0.02943 -0.00139 0.01443 Alpha virt. eigenvalues -- 0.02255 0.02911 0.03587 0.04639 0.05781 Alpha virt. eigenvalues -- 0.06043 0.06477 0.07387 0.08253 0.08688 Alpha virt. eigenvalues -- 0.08798 0.10006 0.11292 0.12018 0.12259 Alpha virt. eigenvalues -- 0.13352 0.13422 0.14408 0.15459 0.16069 Alpha virt. eigenvalues -- 0.17284 0.17452 0.18161 0.18788 0.19160 Alpha virt. eigenvalues -- 0.20053 0.20208 0.20456 0.21897 0.22661 Alpha virt. eigenvalues -- 0.24593 0.25493 0.25896 0.26908 0.27664 Alpha virt. eigenvalues -- 0.28478 0.31319 0.31785 0.32551 0.33510 Alpha virt. eigenvalues -- 0.35120 0.36947 0.37387 0.38240 0.38976 Alpha virt. eigenvalues -- 0.41225 0.42535 0.42779 0.44949 0.45775 Alpha virt. eigenvalues -- 0.47174 0.48857 0.49944 0.51035 0.52834 Alpha virt. eigenvalues -- 0.53229 0.53678 0.53870 0.56920 0.58146 Alpha virt. eigenvalues -- 0.58664 0.60050 0.62362 0.62392 0.62953 Alpha virt. eigenvalues -- 0.63951 0.68299 0.68794 0.69585 0.70262 Alpha virt. eigenvalues -- 0.72446 0.73536 0.73804 0.75741 0.76382 Alpha virt. eigenvalues -- 0.79267 0.80487 0.80838 0.81891 0.82561 Alpha virt. eigenvalues -- 0.85042 0.86070 0.87720 0.92499 0.97556 Alpha virt. eigenvalues -- 0.99554 1.05434 1.07907 1.08610 1.09267 Alpha virt. eigenvalues -- 1.09861 1.12348 1.13720 1.16928 1.19513 Alpha virt. eigenvalues -- 1.20691 1.23677 1.25425 1.29195 1.29901 Alpha virt. eigenvalues -- 1.30729 1.31200 1.31910 1.34711 1.39467 Alpha virt. eigenvalues -- 1.43069 1.47074 1.48947 1.51945 1.53507 Alpha virt. eigenvalues -- 1.55507 1.63984 1.69523 1.72689 1.74219 Alpha virt. eigenvalues -- 1.78013 1.82071 1.83003 1.84416 1.86139 Alpha virt. eigenvalues -- 1.87890 1.88222 1.94046 1.96149 2.00658 Alpha virt. eigenvalues -- 2.00677 2.02272 2.03146 2.11212 2.12497 Alpha virt. eigenvalues -- 2.15555 2.17114 2.21366 2.31463 2.31775 Alpha virt. eigenvalues -- 2.34266 2.42455 2.43385 2.57962 2.61064 Alpha virt. eigenvalues -- 2.62077 2.66017 2.70003 2.70804 2.75371 Alpha virt. eigenvalues -- 2.75954 2.79711 2.85785 2.87595 2.88432 Alpha virt. eigenvalues -- 2.94755 2.96284 2.96902 3.01139 3.09582 Alpha virt. eigenvalues -- 3.10676 3.12665 3.14028 3.17771 3.23920 Alpha virt. eigenvalues -- 3.25762 3.26696 3.32265 3.32847 3.33903 Alpha virt. eigenvalues -- 3.39039 3.39137 3.40363 3.46331 3.48349 Alpha virt. eigenvalues -- 3.51000 3.54532 3.54545 3.57194 3.57330 Alpha virt. eigenvalues -- 3.59885 3.62943 3.66758 3.71348 3.72897 Alpha virt. eigenvalues -- 3.74541 3.75239 3.75344 3.82818 3.83390 Alpha virt. eigenvalues -- 3.89469 3.90175 3.91144 3.94486 4.13758 Alpha virt. eigenvalues -- 4.33693 4.48434 4.50752 4.64184 4.84240 Alpha virt. eigenvalues -- 5.09083 5.09803 5.49150 6.18734 6.21673 Alpha virt. eigenvalues -- 6.21739 6.30154 6.30546 6.35703 6.82416 Alpha virt. eigenvalues -- 6.83857 6.89469 7.05951 7.27309 7.30499 Alpha virt. eigenvalues -- 7.56556 7.58546 7.72430 23.69600 23.88176 Alpha virt. eigenvalues -- 23.90530 24.08845 24.16257 24.30150 48.04804 Alpha virt. eigenvalues -- 50.13599 289.77186 289.79212 289.959521020.87169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445810 -0.108025 0.298684 -0.480154 0.298684 -0.108025 2 C -0.108025 5.551690 0.103474 0.353351 -0.276557 0.332919 3 C 0.298684 0.103474 5.712810 -0.009467 -0.194625 -0.276557 4 C -0.480154 0.353351 -0.009467 5.367418 -0.009467 0.353351 5 C 0.298684 -0.276557 -0.194625 -0.009467 5.712810 0.103474 6 C -0.108025 0.332919 -0.276557 0.353351 0.103474 5.551690 7 H -0.049022 0.015964 -0.012619 0.010444 -0.017172 0.397666 8 H 0.018395 -0.010911 0.031143 -0.067782 0.442498 -0.066559 9 O 0.018633 -0.052862 -0.095550 0.338942 -0.095550 -0.052862 10 H 0.018395 -0.066559 0.442498 -0.067782 0.031143 -0.010911 11 H -0.049022 0.397666 -0.017172 0.010444 -0.012619 0.015964 12 Br 0.111777 0.021083 -0.007280 0.026760 -0.007280 0.021083 13 H 0.412772 -0.032862 -0.007662 0.006654 -0.007662 -0.032862 7 8 9 10 11 12 1 C -0.049022 0.018395 0.018633 0.018395 -0.049022 0.111777 2 C 0.015964 -0.010911 -0.052862 -0.066559 0.397666 0.021083 3 C -0.012619 0.031143 -0.095550 0.442498 -0.017172 -0.007280 4 C 0.010444 -0.067782 0.338942 -0.067782 0.010444 0.026760 5 C -0.017172 0.442498 -0.095550 0.031143 -0.012619 -0.007280 6 C 0.397666 -0.066559 -0.052862 -0.010911 0.015964 0.021083 7 H 0.561501 -0.008838 -0.000825 0.000100 -0.000370 -0.003726 8 H -0.008838 0.550739 0.009502 -0.000396 0.000100 -0.000152 9 O -0.000825 0.009502 8.369196 0.009502 -0.000825 0.000150 10 H 0.000100 -0.000396 0.009502 0.550739 -0.008838 -0.000152 11 H -0.000370 0.000100 -0.000825 -0.008838 0.561501 -0.003726 12 Br -0.003726 -0.000152 0.000150 -0.000152 -0.003726 34.958029 13 H -0.004156 -0.000382 0.000246 -0.000382 -0.004156 -0.046324 13 1 C 0.412772 2 C -0.032862 3 C -0.007662 4 C 0.006654 5 C -0.007662 6 C -0.032862 7 H -0.004156 8 H -0.000382 9 O 0.000246 10 H -0.000382 11 H -0.004156 12 Br -0.046324 13 H 0.572520 Mulliken charges: 1 1 C 0.171099 2 C -0.228369 3 C 0.032322 4 C 0.167289 5 C 0.032322 6 C -0.228369 7 H 0.111053 8 H 0.102642 9 O -0.447695 10 H 0.102642 11 H 0.111053 12 Br -0.070242 13 H 0.144255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315354 2 C -0.117317 3 C 0.134964 4 C 0.167289 5 C 0.134964 6 C -0.117317 9 O -0.447695 12 Br -0.070242 Electronic spatial extent (au): = 1551.1931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3681 Y= -2.2420 Z= 0.0000 Tot= 2.6265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8992 YY= -73.9470 ZZ= -53.2134 XY= 3.4403 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1207 YY= -11.9271 ZZ= 8.8065 XY= 3.4403 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8378 YYY= -103.4477 ZZZ= -0.0000 XYY= 19.4572 XXY= -21.6859 XXZ= -0.0000 XZZ= 5.2913 YZZ= -8.6173 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -287.2054 YYYY= -1459.2585 ZZZZ= -298.0888 XXXY= 190.4759 XXXZ= 0.0000 YYYX= 228.7595 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -240.4417 XXZZ= -109.5308 YYZZ= -242.1351 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 62.4128 N-N= 5.303274170722D+02 E-N=-7.929241598989D+03 KE= 2.877641712903D+03 Symmetry A' KE= 2.415798704764D+03 Symmetry A" KE= 4.618430081390D+02 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 0.007053337 0.005121065 0.004541540 2 6 0.004937219 -0.004293041 -0.000324142 3 6 -0.041088421 -0.001107397 -0.013805944 4 6 -0.104936832 0.000493011 -0.067780209 5 6 -0.029484728 -0.001157282 -0.031771059 6 6 0.001724094 -0.004279227 0.004650496 7 1 -0.002099095 0.000350018 -0.007220366 8 1 0.015767712 0.000924840 -0.003995598 9 8 0.156095314 -0.000015215 0.100822215 10 1 0.002844713 0.000980396 0.016012098 11 1 -0.007443871 0.000372995 0.001054544 12 35 0.003130790 0.010369219 0.001993389 13 1 -0.006500232 -0.007759383 -0.004176963 ------------------------------------------------------------------- Cartesian Forces: Max 0.156095314 RMS 0.037541436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.185824084 RMS 0.024988074 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01021 0.01576 0.01613 0.01705 0.02024 Eigenvalues --- 0.02034 0.02327 0.02383 0.05439 0.07185 Eigenvalues --- 0.10875 0.12411 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16960 0.22000 0.22482 0.23610 Eigenvalues --- 0.24999 0.32510 0.33012 0.34300 0.36721 Eigenvalues --- 0.36721 0.38383 0.38383 0.38900 0.39514 Eigenvalues --- 0.53695 0.57453 1.45657 RFO step: Lambda=-3.53597518D-02 EMin= 1.02107046D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03901224 RMS(Int)= 0.00058291 Iteration 2 RMS(Cart)= 0.00064891 RMS(Int)= 0.00023042 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00023042 ClnCor: largest displacement from symmetrization is 5.19D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81466 -0.00052 0.00000 -0.00521 -0.00534 2.80932 R2 2.81466 -0.00052 0.00000 -0.00521 -0.00534 2.80932 R3 3.88101 -0.01054 0.00000 -0.06610 -0.06610 3.81491 R4 2.06826 -0.00159 0.00000 -0.00422 -0.00422 2.06405 R5 2.53014 -0.00046 0.00000 -0.00073 -0.00073 2.52941 R6 2.02969 0.00708 0.00000 0.01759 0.01759 2.04728 R7 2.71363 0.03597 0.00000 0.08566 0.08580 2.79943 R8 2.00511 0.01589 0.00000 0.03791 0.03791 2.04303 R9 2.71363 0.03597 0.00000 0.08566 0.08580 2.79943 R10 2.14484 0.18582 0.00000 0.12455 0.12455 2.26939 R11 2.53014 -0.00046 0.00000 -0.00073 -0.00073 2.52941 R12 2.00511 0.01589 0.00000 0.03791 0.03791 2.04303 R13 2.02969 0.00708 0.00000 0.01759 0.01759 2.04728 A1 1.99461 0.00687 0.00000 0.02003 0.01918 2.01379 A2 1.89812 -0.00188 0.00000 -0.00681 -0.00665 1.89147 A3 1.90306 0.00061 0.00000 0.02262 0.02186 1.92492 A4 1.89812 -0.00188 0.00000 -0.00681 -0.00665 1.89147 A5 1.90306 0.00061 0.00000 0.02262 0.02186 1.92492 A6 1.86236 -0.00515 0.00000 -0.05765 -0.05747 1.80489 A7 2.13294 0.00173 0.00000 -0.00109 -0.00117 2.13177 A8 2.05381 -0.00342 0.00000 -0.01255 -0.01253 2.04129 A9 2.09643 0.00169 0.00000 0.01366 0.01368 2.11010 A10 2.11627 0.00430 0.00000 0.02006 0.02026 2.13653 A11 2.09768 0.00127 0.00000 0.00751 0.00740 2.10508 A12 2.06915 -0.00557 0.00000 -0.02747 -0.02759 2.04156 A13 2.07332 -0.01893 0.00000 -0.05804 -0.05768 2.01564 A14 2.10492 0.00947 0.00000 0.02905 0.02886 2.13377 A15 2.10492 0.00947 0.00000 0.02905 0.02886 2.13377 A16 2.11627 0.00430 0.00000 0.02006 0.02026 2.13653 A17 2.06915 -0.00557 0.00000 -0.02747 -0.02759 2.04156 A18 2.09768 0.00127 0.00000 0.00751 0.00740 2.10508 A19 2.13294 0.00173 0.00000 -0.00109 -0.00117 2.13177 A20 2.05381 -0.00342 0.00000 -0.01255 -0.01253 2.04129 A21 2.09643 0.00169 0.00000 0.01366 0.01368 2.11010 D1 0.00430 0.00186 0.00000 0.02289 0.02317 0.02746 D2 -3.13422 0.00126 0.00000 0.01270 0.01309 -3.12113 D3 2.12861 0.00270 0.00000 0.02264 0.02260 2.15121 D4 -1.00991 0.00209 0.00000 0.01246 0.01252 -0.99739 D5 -2.13008 -0.00414 0.00000 -0.03737 -0.03764 -2.16773 D6 1.01458 -0.00474 0.00000 -0.04755 -0.04772 0.96686 D7 -0.00430 -0.00186 0.00000 -0.02289 -0.02317 -0.02746 D8 3.13422 -0.00126 0.00000 -0.01270 -0.01309 3.12113 D9 -2.12861 -0.00270 0.00000 -0.02264 -0.02260 -2.15121 D10 1.00991 -0.00209 0.00000 -0.01246 -0.01252 0.99739 D11 2.13008 0.00414 0.00000 0.03737 0.03764 2.16773 D12 -1.01458 0.00474 0.00000 0.04755 0.04772 -0.96686 D13 -0.00509 -0.00074 0.00000 -0.00835 -0.00818 -0.01328 D14 -3.13234 -0.00114 0.00000 -0.01682 -0.01680 3.13405 D15 3.13335 -0.00014 0.00000 0.00203 0.00224 3.13559 D16 0.00611 -0.00053 0.00000 -0.00644 -0.00638 -0.00027 D17 0.00542 -0.00058 0.00000 -0.00819 -0.00805 -0.00263 D18 3.13850 0.00000 0.00000 0.00006 0.00007 3.13857 D19 3.13290 -0.00014 0.00000 0.00042 0.00053 3.13343 D20 -0.01721 0.00044 0.00000 0.00867 0.00866 -0.00856 D21 -0.00542 0.00058 0.00000 0.00819 0.00805 0.00263 D22 -3.13290 0.00014 0.00000 -0.00042 -0.00053 -3.13343 D23 -3.13850 -0.00000 0.00000 -0.00006 -0.00007 -3.13857 D24 0.01721 -0.00044 0.00000 -0.00867 -0.00866 0.00856 D25 0.00509 0.00074 0.00000 0.00835 0.00818 0.01328 D26 -3.13335 0.00014 0.00000 -0.00203 -0.00224 -3.13559 D27 3.13234 0.00114 0.00000 0.01682 0.01680 -3.13405 D28 -0.00611 0.00053 0.00000 0.00644 0.00638 0.00027 Item Value Threshold Converged? Maximum Force 0.185824 0.000450 NO RMS Force 0.024988 0.000300 NO Maximum Displacement 0.179823 0.001800 NO RMS Displacement 0.038960 0.001200 NO Predicted change in Energy=-1.878589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001538 0.005867 0.000977 2 6 0 -0.012869 -0.007472 1.487475 3 6 0 1.113492 -0.003763 2.210592 4 6 0 2.457338 -0.002735 1.587205 5 6 0 2.472911 -0.009607 0.105907 6 6 0 1.350552 -0.013334 -0.623407 7 1 0 1.390552 -0.023926 -1.705990 8 1 0 3.441520 -0.016876 -0.374272 9 8 0 3.466112 0.003666 2.238756 10 1 0 1.074119 -0.006698 3.290995 11 1 0 -0.983243 -0.013721 1.969176 12 35 0 -1.028382 -1.599768 -0.659791 13 1 0 -0.578227 0.851373 -0.375842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486628 0.000000 3 C 2.473647 1.338507 0.000000 4 C 2.923550 2.472224 1.481396 0.000000 5 C 2.473647 2.843912 2.505544 1.481396 0.000000 6 C 1.486628 2.512922 2.843912 2.472224 1.338507 7 H 2.200905 3.488278 3.926421 3.461736 2.110610 8 H 3.460463 3.924155 3.478708 2.194586 1.081124 9 O 4.124431 3.559193 2.352800 1.200910 2.352800 10 H 3.460463 2.105760 1.081124 2.194586 3.478708 11 H 2.200905 1.083374 2.110610 3.461736 3.926421 12 Br 2.018765 2.859620 3.920964 4.444069 3.920964 13 H 1.092246 2.128190 3.206682 3.714526 3.206682 6 7 8 9 10 6 C 0.000000 7 H 1.083374 0.000000 8 H 2.105760 2.445402 0.000000 9 O 3.559193 4.457548 2.613225 0.000000 10 H 3.924155 5.007023 4.363355 2.613225 0.000000 11 H 3.488278 4.375140 5.007023 4.457548 2.445402 12 Br 2.859620 3.070676 4.750483 5.583284 4.750483 13 H 2.128190 2.532101 4.112447 4.889929 4.112447 11 12 13 11 H 0.000000 12 Br 3.070676 0.000000 13 H 2.532101 2.508258 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.666485 -0.569563 0.000000 2 6 0 -0.648009 0.224809 1.256461 3 6 0 -0.648009 1.563311 1.252772 4 6 0 -0.649763 2.353939 -0.000000 5 6 0 -0.648009 1.563311 -1.252772 6 6 0 -0.648009 0.224809 -1.256461 7 1 0 -0.641126 -0.328984 -2.187570 8 1 0 -0.641371 2.116410 -2.181678 9 8 0 -0.652829 3.554845 -0.000000 10 1 0 -0.641371 2.116410 2.181678 11 1 0 -0.641126 -0.328984 2.187570 12 35 0 0.935749 -1.797675 0.000000 13 1 0 -1.513910 -1.258672 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0139568 0.7159901 0.6567366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 527.5227995138 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.44D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.000000 0.000000 0.006408 Ang= 0.73 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") 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') 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. SCF Done: E(RB3LYP) = -2881.07618752 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0014 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 0.004007068 0.003982230 0.002577113 2 6 0.004180791 -0.000782196 0.000145686 3 6 -0.004443230 -0.000559844 -0.001488633 4 6 -0.026300813 -0.000009689 -0.016987704 5 6 -0.003185605 -0.000565251 -0.003435717 6 6 0.001850158 -0.000772177 0.003754028 7 1 -0.000337673 0.000312853 -0.000287725 8 1 0.002331412 0.000352477 0.000673912 9 8 0.024571062 0.000105824 0.015870188 10 1 0.001573964 0.000355733 0.001846610 11 1 -0.000400342 0.000313122 -0.000190699 12 35 -0.001453829 0.000392508 -0.000940120 13 1 -0.002392962 -0.003125589 -0.001536938 ------------------------------------------------------------------- Cartesian Forces: Max 0.026300813 RMS 0.007141206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029250774 RMS 0.003864949 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-02 DEPred=-1.88D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4841D-01 Trust test= 1.01D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01013 0.01589 0.01613 0.01718 0.02040 Eigenvalues --- 0.02050 0.02335 0.02393 0.05184 0.07079 Eigenvalues --- 0.11281 0.12572 0.15920 0.15999 0.16000 Eigenvalues --- 0.16012 0.17169 0.21998 0.22516 0.24010 Eigenvalues --- 0.25000 0.32599 0.33031 0.34296 0.36721 Eigenvalues --- 0.36744 0.38300 0.38383 0.39464 0.41209 Eigenvalues --- 0.53762 0.57470 1.24987 RFO step: Lambda=-8.57035472D-04 EMin= 1.01316774D-02 Quartic linear search produced a step of 0.16094. Iteration 1 RMS(Cart)= 0.01221130 RMS(Int)= 0.00024986 Iteration 2 RMS(Cart)= 0.00020942 RMS(Int)= 0.00012679 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012679 ClnCor: largest displacement from symmetrization is 7.51D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80932 -0.00043 -0.00086 -0.00184 -0.00268 2.80664 R2 2.80932 -0.00043 -0.00086 -0.00184 -0.00268 2.80664 R3 3.81491 0.00074 -0.01064 0.01172 0.00108 3.81600 R4 2.06405 -0.00062 -0.00068 -0.00158 -0.00226 2.06178 R5 2.52941 -0.00325 -0.00012 -0.00646 -0.00657 2.52284 R6 2.04728 0.00027 0.00283 -0.00129 0.00154 2.04882 R7 2.79943 -0.00036 0.01381 -0.01086 0.00293 2.80236 R8 2.04303 0.00179 0.00610 0.00072 0.00682 2.04985 R9 2.79943 -0.00036 0.01381 -0.01086 0.00293 2.80236 R10 2.26939 0.02925 0.02005 0.00575 0.02579 2.29518 R11 2.52941 -0.00325 -0.00012 -0.00646 -0.00657 2.52284 R12 2.04303 0.00179 0.00610 0.00072 0.00682 2.04985 R13 2.04728 0.00027 0.00283 -0.00129 0.00154 2.04882 A1 2.01379 -0.00005 0.00309 0.00181 0.00462 2.01840 A2 1.89147 0.00037 -0.00107 0.00169 0.00067 1.89213 A3 1.92492 0.00074 0.00352 0.01506 0.01803 1.94295 A4 1.89147 0.00037 -0.00107 0.00169 0.00067 1.89213 A5 1.92492 0.00074 0.00352 0.01506 0.01803 1.94295 A6 1.80489 -0.00246 -0.00925 -0.04071 -0.04978 1.75511 A7 2.13177 0.00054 -0.00019 0.00012 -0.00000 2.13177 A8 2.04129 -0.00063 -0.00202 -0.00151 -0.00359 2.03769 A9 2.11010 0.00009 0.00220 0.00131 0.00344 2.11354 A10 2.13653 -0.00133 0.00326 -0.00888 -0.00560 2.13093 A11 2.10508 0.00234 0.00119 0.01499 0.01612 2.12121 A12 2.04156 -0.00101 -0.00444 -0.00605 -0.01055 2.03101 A13 2.01564 0.00163 -0.00928 0.01564 0.00640 2.02204 A14 2.13377 -0.00082 0.00464 -0.00782 -0.00320 2.13057 A15 2.13377 -0.00082 0.00464 -0.00782 -0.00320 2.13057 A16 2.13653 -0.00133 0.00326 -0.00888 -0.00560 2.13093 A17 2.04156 -0.00101 -0.00444 -0.00605 -0.01055 2.03101 A18 2.10508 0.00234 0.00119 0.01499 0.01612 2.12121 A19 2.13177 0.00054 -0.00019 0.00012 -0.00000 2.13177 A20 2.04129 -0.00063 -0.00202 -0.00151 -0.00359 2.03769 A21 2.11010 0.00009 0.00220 0.00131 0.00344 2.11354 D1 0.02746 0.00024 0.00373 0.00268 0.00650 0.03397 D2 -3.12113 0.00009 0.00211 -0.00886 -0.00665 -3.12778 D3 2.15121 0.00097 0.00364 0.00740 0.01106 2.16227 D4 -0.99739 0.00082 0.00202 -0.00415 -0.00209 -0.99948 D5 -2.16773 -0.00136 -0.00606 -0.03213 -0.03836 -2.20609 D6 0.96686 -0.00152 -0.00768 -0.04368 -0.05151 0.91535 D7 -0.02746 -0.00024 -0.00373 -0.00268 -0.00650 -0.03397 D8 3.12113 -0.00009 -0.00211 0.00886 0.00665 3.12778 D9 -2.15121 -0.00097 -0.00364 -0.00740 -0.01106 -2.16227 D10 0.99739 -0.00082 -0.00202 0.00415 0.00209 0.99948 D11 2.16773 0.00136 0.00606 0.03213 0.03836 2.20609 D12 -0.96686 0.00152 0.00768 0.04368 0.05151 -0.91535 D13 -0.01328 -0.00009 -0.00132 -0.00108 -0.00240 -0.01567 D14 3.13405 -0.00028 -0.00270 -0.01480 -0.01761 3.11643 D15 3.13559 0.00007 0.00036 0.01093 0.01134 -3.13625 D16 -0.00027 -0.00012 -0.00103 -0.00279 -0.00387 -0.00414 D17 -0.00263 -0.00008 -0.00130 -0.00066 -0.00191 -0.00454 D18 3.13857 -0.00007 0.00001 -0.00330 -0.00321 3.13536 D19 3.13343 0.00012 0.00009 0.01266 0.01264 -3.13711 D20 -0.00856 0.00012 0.00139 0.01002 0.01134 0.00278 D21 0.00263 0.00008 0.00130 0.00066 0.00191 0.00454 D22 -3.13343 -0.00012 -0.00009 -0.01266 -0.01264 3.13711 D23 -3.13857 0.00007 -0.00001 0.00330 0.00321 -3.13536 D24 0.00856 -0.00012 -0.00139 -0.01002 -0.01134 -0.00278 D25 0.01328 0.00009 0.00132 0.00108 0.00240 0.01567 D26 -3.13559 -0.00007 -0.00036 -0.01093 -0.01134 3.13625 D27 -3.13405 0.00028 0.00270 0.01480 0.01761 -3.11643 D28 0.00027 0.00012 0.00103 0.00279 0.00387 0.00414 Item Value Threshold Converged? Maximum Force 0.029251 0.000450 NO RMS Force 0.003865 0.000300 NO Maximum Displacement 0.049162 0.001800 NO RMS Displacement 0.012235 0.001200 NO Predicted change in Energy=-5.821764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006932 0.008229 0.004454 2 6 0 -0.011006 -0.010403 1.489437 3 6 0 1.110698 -0.008412 2.213368 4 6 0 2.453946 -0.007137 1.585027 5 6 0 2.474280 -0.014274 0.102237 6 6 0 1.353099 -0.016267 -0.622503 7 1 0 1.386810 -0.016547 -1.706167 8 1 0 3.452639 -0.009044 -0.366198 9 8 0 3.474179 0.001093 2.243974 10 1 0 1.086071 0.001130 3.297779 11 1 0 -0.984924 -0.006351 1.965809 12 35 0 -1.037971 -1.584368 -0.666027 13 1 0 -0.599339 0.825357 -0.389406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485208 0.000000 3 C 2.469388 1.335029 0.000000 4 C 2.913130 2.466807 1.482946 0.000000 5 C 2.469388 2.846223 2.513218 1.482946 0.000000 6 C 1.485208 2.514181 2.846223 2.466807 1.335029 7 H 2.197931 3.487952 3.929257 3.459888 2.110195 8 H 3.465628 3.929404 3.484085 2.191956 1.084732 9 O 4.127627 3.565947 2.363699 1.214560 2.363699 10 H 3.465628 2.115139 1.084732 2.191956 3.484085 11 H 2.197931 1.084188 2.110195 3.459888 3.929257 12 Br 2.019339 2.859728 3.923179 4.443915 3.923179 13 H 1.091049 2.138850 3.223946 3.730145 3.223946 6 7 8 9 10 6 C 0.000000 7 H 1.084188 0.000000 8 H 2.115139 2.462361 0.000000 9 O 3.565947 4.467778 2.610281 0.000000 10 H 3.929404 5.013006 4.361820 2.610281 0.000000 11 H 3.487952 4.371342 5.013006 4.467778 2.462361 12 Br 2.859728 3.069122 4.768345 5.598329 4.768345 13 H 2.138850 2.527341 4.137063 4.920127 4.137063 11 12 13 11 H 0.000000 12 Br 3.069122 0.000000 13 H 2.527341 2.464892 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.663105 -0.560532 0.000000 2 6 0 -0.640362 0.230067 1.257091 3 6 0 -0.640362 1.565096 1.256609 4 6 0 -0.643392 2.352531 -0.000000 5 6 0 -0.640362 1.565096 -1.256609 6 6 0 -0.640362 0.230067 -1.257091 7 1 0 -0.643082 -0.329570 -2.185671 8 1 0 -0.646900 2.132783 -2.180910 9 8 0 -0.649811 3.567074 -0.000000 10 1 0 -0.646900 2.132783 2.180910 11 1 0 -0.643082 -0.329570 2.185671 12 35 0 0.927641 -1.804419 0.000000 13 1 0 -1.481314 -1.282282 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0273518 0.7144318 0.6546528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 527.1843321507 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.44D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001644 Ang= 0.19 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") 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') 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. SCF Done: E(RB3LYP) = -2881.07696776 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0014 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 0.001850904 0.001462490 0.001191441 2 6 -0.000392811 0.001006106 -0.001052299 3 6 0.002299867 0.000121108 0.001337597 4 6 -0.010147399 -0.000343717 -0.006553264 5 6 0.002165369 0.000121686 0.001545831 6 6 -0.001118187 0.001009225 0.000070747 7 1 -0.000025995 -0.000011491 0.000229954 8 1 -0.000554361 -0.000288378 0.000654868 9 8 0.006414674 0.000118373 0.004142918 10 1 0.000368216 -0.000292344 -0.000773488 11 1 0.000198888 -0.000012458 -0.000118216 12 35 -0.001571682 -0.002712859 -0.001007618 13 1 0.000512517 -0.000177742 0.000331529 ------------------------------------------------------------------- Cartesian Forces: Max 0.010147399 RMS 0.002496524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007636827 RMS 0.001206871 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-04 DEPred=-5.82D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4853D-01 3.6931D-01 Trust test= 1.34D+00 RLast= 1.23D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00982 0.01594 0.01612 0.01737 0.02039 Eigenvalues --- 0.02053 0.02340 0.02414 0.04795 0.06628 Eigenvalues --- 0.11529 0.12812 0.15531 0.15995 0.15999 Eigenvalues --- 0.16010 0.17258 0.21998 0.22590 0.23814 Eigenvalues --- 0.25000 0.32519 0.33036 0.34242 0.36721 Eigenvalues --- 0.36733 0.38383 0.38394 0.39472 0.42841 Eigenvalues --- 0.53768 0.58116 1.04548 RFO step: Lambda=-2.51779040D-04 EMin= 9.81966607D-03 Quartic linear search produced a step of 0.13351. Iteration 1 RMS(Cart)= 0.00978024 RMS(Int)= 0.00005442 Iteration 2 RMS(Cart)= 0.00006906 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001703 ClnCor: largest displacement from symmetrization is 6.73D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80664 -0.00065 -0.00036 -0.00202 -0.00238 2.80425 R2 2.80664 -0.00065 -0.00036 -0.00202 -0.00238 2.80425 R3 3.81600 0.00329 0.00014 0.02770 0.02784 3.84384 R4 2.06178 -0.00054 -0.00030 -0.00179 -0.00209 2.05969 R5 2.52284 0.00033 -0.00088 0.00077 -0.00011 2.52273 R6 2.04882 -0.00023 0.00021 -0.00038 -0.00018 2.04864 R7 2.80236 -0.00236 0.00039 -0.00511 -0.00471 2.79765 R8 2.04985 -0.00078 0.00091 -0.00168 -0.00077 2.04908 R9 2.80236 -0.00236 0.00039 -0.00511 -0.00471 2.79765 R10 2.29518 0.00764 0.00344 0.00741 0.01086 2.30604 R11 2.52284 0.00033 -0.00088 0.00077 -0.00011 2.52273 R12 2.04985 -0.00078 0.00091 -0.00168 -0.00077 2.04908 R13 2.04882 -0.00023 0.00021 -0.00038 -0.00018 2.04864 A1 2.01840 0.00016 0.00062 0.00181 0.00234 2.02075 A2 1.89213 0.00001 0.00009 0.00082 0.00092 1.89306 A3 1.94295 -0.00021 0.00241 -0.00289 -0.00053 1.94242 A4 1.89213 0.00001 0.00009 0.00082 0.00092 1.89306 A5 1.94295 -0.00021 0.00241 -0.00289 -0.00053 1.94242 A6 1.75511 0.00025 -0.00665 0.00272 -0.00391 1.75120 A7 2.13177 -0.00021 -0.00000 -0.00044 -0.00049 2.13128 A8 2.03769 0.00009 -0.00048 -0.00007 -0.00056 2.03713 A9 2.11354 0.00012 0.00046 0.00075 0.00120 2.11474 A10 2.13093 -0.00070 -0.00075 -0.00297 -0.00374 2.12719 A11 2.12121 0.00071 0.00215 0.00419 0.00634 2.12755 A12 2.03101 -0.00001 -0.00141 -0.00117 -0.00258 2.02844 A13 2.02204 0.00167 0.00085 0.00574 0.00658 2.02862 A14 2.13057 -0.00084 -0.00043 -0.00287 -0.00330 2.12727 A15 2.13057 -0.00084 -0.00043 -0.00287 -0.00330 2.12727 A16 2.13093 -0.00070 -0.00075 -0.00297 -0.00374 2.12719 A17 2.03101 -0.00001 -0.00141 -0.00117 -0.00258 2.02844 A18 2.12121 0.00071 0.00215 0.00419 0.00634 2.12755 A19 2.13177 -0.00021 -0.00000 -0.00044 -0.00049 2.13128 A20 2.03769 0.00009 -0.00048 -0.00007 -0.00056 2.03713 A21 2.11354 0.00012 0.00046 0.00075 0.00120 2.11474 D1 0.03397 -0.00039 0.00087 -0.02269 -0.02181 0.01216 D2 -3.12778 -0.00016 -0.00089 -0.00886 -0.00974 -3.13752 D3 2.16227 -0.00025 0.00148 -0.01974 -0.01826 2.14401 D4 -0.99948 -0.00002 -0.00028 -0.00591 -0.00619 -1.00567 D5 -2.20609 -0.00004 -0.00512 -0.01751 -0.02264 -2.22873 D6 0.91535 0.00018 -0.00688 -0.00369 -0.01058 0.90478 D7 -0.03397 0.00039 -0.00087 0.02269 0.02181 -0.01216 D8 3.12778 0.00016 0.00089 0.00886 0.00974 3.13752 D9 -2.16227 0.00025 -0.00148 0.01974 0.01826 -2.14401 D10 0.99948 0.00002 0.00028 0.00591 0.00619 1.00567 D11 2.20609 0.00004 0.00512 0.01751 0.02264 2.22873 D12 -0.91535 -0.00018 0.00688 0.00369 0.01058 -0.90478 D13 -0.01567 0.00014 -0.00032 0.00832 0.00800 -0.00767 D14 3.11643 0.00030 -0.00235 0.01481 0.01246 3.12889 D15 -3.13625 -0.00009 0.00151 -0.00608 -0.00457 -3.14082 D16 -0.00414 0.00006 -0.00052 0.00041 -0.00012 -0.00426 D17 -0.00454 0.00012 -0.00026 0.00709 0.00683 0.00229 D18 3.13536 0.00004 -0.00043 0.00131 0.00089 3.13624 D19 -3.13711 -0.00003 0.00169 0.00089 0.00257 -3.13454 D20 0.00278 -0.00011 0.00151 -0.00489 -0.00338 -0.00059 D21 0.00454 -0.00012 0.00026 -0.00709 -0.00683 -0.00229 D22 3.13711 0.00003 -0.00169 -0.00089 -0.00257 3.13454 D23 -3.13536 -0.00004 0.00043 -0.00131 -0.00089 -3.13624 D24 -0.00278 0.00011 -0.00151 0.00489 0.00338 0.00059 D25 0.01567 -0.00014 0.00032 -0.00832 -0.00800 0.00767 D26 3.13625 0.00009 -0.00151 0.00608 0.00457 3.14082 D27 -3.11643 -0.00030 0.00235 -0.01481 -0.01246 -3.12889 D28 0.00414 -0.00006 0.00052 -0.00041 0.00012 0.00426 Item Value Threshold Converged? Maximum Force 0.007637 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.041268 0.001800 NO RMS Displacement 0.009789 0.001200 NO Predicted change in Energy=-1.368524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008334 0.009219 0.005357 2 6 0 -0.011142 0.000455 1.489151 3 6 0 1.110163 -0.005593 2.213571 4 6 0 2.449065 -0.013590 1.581892 5 6 0 2.474252 -0.011458 0.101655 6 6 0 1.352810 -0.005409 -0.622553 7 1 0 1.384745 -0.003192 -1.706175 8 1 0 3.455008 -0.010458 -0.360817 9 8 0 3.474137 -0.013576 2.243987 10 1 0 1.091947 -0.000299 3.297731 11 1 0 -0.985747 0.006998 1.963877 12 35 0 -1.032014 -1.606206 -0.662119 13 1 0 -0.606144 0.816115 -0.393776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483948 0.000000 3 C 2.467885 1.334970 0.000000 4 C 2.905711 2.461995 1.480453 0.000000 5 C 2.467885 2.846485 2.514154 1.480453 0.000000 6 C 1.483948 2.513900 2.846485 2.461995 1.334970 7 H 2.196361 3.486922 3.929353 3.456049 2.110769 8 H 3.466127 3.928957 3.482212 2.187704 1.084326 9 O 4.125988 3.566111 2.364183 1.220304 2.364183 10 H 3.466127 2.118436 1.084326 2.187704 3.482212 11 H 2.196361 1.084095 2.110769 3.456049 3.929353 12 Br 2.034071 2.872543 3.926892 4.437333 3.926892 13 H 1.089941 2.136526 3.227874 3.731753 3.227874 6 7 8 9 10 6 C 0.000000 7 H 1.084095 0.000000 8 H 2.118436 2.469015 0.000000 9 O 3.566111 4.468719 2.604876 0.000000 10 H 3.928957 5.012466 4.355357 2.604876 0.000000 11 H 3.486922 4.369053 5.012466 4.468719 2.469015 12 Br 2.872543 3.082276 4.771851 5.593507 4.771851 13 H 2.136526 2.521368 4.144547 4.928983 4.144547 11 12 13 11 H 0.000000 12 Br 3.082276 0.000000 13 H 2.521368 2.474068 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.669462 -0.565455 -0.000000 2 6 0 -0.661340 0.223286 1.256950 3 6 0 -0.661340 1.558256 1.257077 4 6 0 -0.659818 2.340240 0.000000 5 6 0 -0.661340 1.558256 -1.257077 6 6 0 -0.661340 0.223286 -1.256950 7 1 0 -0.663177 -0.337839 -2.184526 8 1 0 -0.667082 2.131163 -2.177679 9 8 0 -0.665361 3.560531 0.000000 10 1 0 -0.667082 2.131163 2.177679 11 1 0 -0.663177 -0.337839 2.184526 12 35 0 0.951551 -1.794179 -0.000000 13 1 0 -1.473033 -1.301829 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9837739 0.7136325 0.6551771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 526.3947921107 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.36D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.000000 0.000000 -0.004762 Ang= -0.55 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") 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') 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. SCF Done: E(RB3LYP) = -2881.07711832 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0014 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 0.000833167 0.001111650 0.000535057 2 6 -0.001111983 -0.000578526 -0.000765084 3 6 0.002414558 -0.000212874 0.000822284 4 6 -0.002560407 0.000454260 -0.001655031 5 6 0.001741972 -0.000209983 0.001863598 6 6 -0.001156155 -0.000578336 -0.000696697 7 1 0.000073428 0.000160108 0.000165860 8 1 -0.000593693 0.000056968 0.000160973 9 8 0.000185746 -0.000201240 0.000120532 10 1 -0.000097280 0.000054834 -0.000607584 11 1 0.000181787 0.000159642 -0.000001904 12 35 0.000289237 -0.000099757 0.000187095 13 1 -0.000200377 -0.000116746 -0.000129099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560407 RMS 0.000881469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606076 RMS 0.000401703 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.51D-04 DEPred=-1.37D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 8.4853D-01 2.1028D-01 Trust test= 1.10D+00 RLast= 7.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00892 0.01594 0.01615 0.01751 0.02038 Eigenvalues --- 0.02076 0.02342 0.02416 0.04532 0.07034 Eigenvalues --- 0.11551 0.13752 0.15649 0.15999 0.16000 Eigenvalues --- 0.16013 0.17310 0.21999 0.22286 0.23000 Eigenvalues --- 0.24999 0.32467 0.33039 0.34271 0.36721 Eigenvalues --- 0.36725 0.37750 0.38383 0.38616 0.39479 Eigenvalues --- 0.53767 0.59073 1.01017 RFO step: Lambda=-5.11096091D-05 EMin= 8.92450832D-03 Quartic linear search produced a step of 0.12613. Iteration 1 RMS(Cart)= 0.00595687 RMS(Int)= 0.00002681 Iteration 2 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 ClnCor: largest displacement from symmetrization is 8.09D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80425 -0.00046 -0.00030 -0.00161 -0.00191 2.80234 R2 2.80425 -0.00046 -0.00030 -0.00161 -0.00191 2.80234 R3 3.84384 -0.00013 0.00351 0.00004 0.00355 3.84739 R4 2.05969 0.00007 -0.00026 0.00003 -0.00023 2.05946 R5 2.52273 0.00065 -0.00001 0.00108 0.00107 2.52380 R6 2.04864 -0.00016 -0.00002 -0.00041 -0.00043 2.04821 R7 2.79765 -0.00161 -0.00059 -0.00455 -0.00514 2.79251 R8 2.04908 -0.00061 -0.00010 -0.00151 -0.00160 2.04748 R9 2.79765 -0.00161 -0.00059 -0.00455 -0.00514 2.79251 R10 2.30604 0.00022 0.00137 0.00168 0.00305 2.30909 R11 2.52273 0.00065 -0.00001 0.00108 0.00107 2.52380 R12 2.04908 -0.00061 -0.00010 -0.00151 -0.00160 2.04748 R13 2.04864 -0.00016 -0.00002 -0.00041 -0.00043 2.04821 A1 2.02075 0.00028 0.00030 0.00197 0.00224 2.02299 A2 1.89306 -0.00029 0.00012 -0.00460 -0.00449 1.88857 A3 1.94242 0.00004 -0.00007 0.00390 0.00381 1.94624 A4 1.89306 -0.00029 0.00012 -0.00460 -0.00449 1.88857 A5 1.94242 0.00004 -0.00007 0.00390 0.00381 1.94624 A6 1.75120 0.00016 -0.00049 -0.00177 -0.00225 1.74895 A7 2.13128 -0.00034 -0.00006 -0.00137 -0.00143 2.12985 A8 2.03713 0.00025 -0.00007 0.00098 0.00091 2.03804 A9 2.11474 0.00009 0.00015 0.00037 0.00051 2.11526 A10 2.12719 -0.00026 -0.00047 -0.00165 -0.00212 2.12506 A11 2.12755 0.00002 0.00080 0.00080 0.00160 2.12915 A12 2.02844 0.00024 -0.00032 0.00084 0.00051 2.02895 A13 2.02862 0.00091 0.00083 0.00407 0.00489 2.03351 A14 2.12727 -0.00046 -0.00042 -0.00201 -0.00243 2.12484 A15 2.12727 -0.00046 -0.00042 -0.00201 -0.00243 2.12484 A16 2.12719 -0.00026 -0.00047 -0.00165 -0.00212 2.12506 A17 2.02844 0.00024 -0.00032 0.00084 0.00051 2.02895 A18 2.12755 0.00002 0.00080 0.00080 0.00160 2.12915 A19 2.13128 -0.00034 -0.00006 -0.00137 -0.00143 2.12985 A20 2.03713 0.00025 -0.00007 0.00098 0.00091 2.03804 A21 2.11474 0.00009 0.00015 0.00037 0.00051 2.11526 D1 0.01216 0.00022 -0.00275 0.00004 -0.00271 0.00945 D2 -3.13752 0.00015 -0.00123 -0.00230 -0.00353 -3.14105 D3 2.14401 -0.00020 -0.00230 -0.00822 -0.01052 2.13349 D4 -1.00567 -0.00026 -0.00078 -0.01056 -0.01134 -1.01701 D5 -2.22873 -0.00014 -0.00286 -0.01084 -0.01370 -2.24243 D6 0.90478 -0.00020 -0.00133 -0.01317 -0.01452 0.89026 D7 -0.01216 -0.00022 0.00275 -0.00004 0.00271 -0.00945 D8 3.13752 -0.00015 0.00123 0.00230 0.00353 3.14105 D9 -2.14401 0.00020 0.00230 0.00822 0.01052 -2.13349 D10 1.00567 0.00026 0.00078 0.01056 0.01134 1.01701 D11 2.22873 0.00014 0.00286 0.01084 0.01370 2.24243 D12 -0.90478 0.00020 0.00133 0.01317 0.01452 -0.89026 D13 -0.00767 -0.00006 0.00101 0.00114 0.00215 -0.00552 D14 3.12889 -0.00007 0.00157 -0.00145 0.00012 3.12901 D15 -3.14082 0.00000 -0.00058 0.00358 0.00300 -3.13782 D16 -0.00426 -0.00001 -0.00001 0.00099 0.00097 -0.00329 D17 0.00229 -0.00009 0.00086 -0.00218 -0.00132 0.00097 D18 3.13624 0.00009 0.00011 0.00588 0.00599 -3.14095 D19 -3.13454 -0.00008 0.00032 0.00028 0.00060 -3.13394 D20 -0.00059 0.00010 -0.00043 0.00834 0.00791 0.00732 D21 -0.00229 0.00009 -0.00086 0.00218 0.00132 -0.00097 D22 3.13454 0.00008 -0.00032 -0.00028 -0.00060 3.13394 D23 -3.13624 -0.00009 -0.00011 -0.00588 -0.00599 3.14095 D24 0.00059 -0.00010 0.00043 -0.00834 -0.00791 -0.00732 D25 0.00767 0.00006 -0.00101 -0.00114 -0.00215 0.00552 D26 3.14082 -0.00000 0.00058 -0.00358 -0.00300 3.13782 D27 -3.12889 0.00007 -0.00157 0.00145 -0.00012 -3.12901 D28 0.00426 0.00001 0.00001 -0.00099 -0.00097 0.00329 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.021646 0.001800 NO RMS Displacement 0.005962 0.001200 NO Predicted change in Energy=-2.724570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009447 0.012915 0.006066 2 6 0 -0.011682 0.003918 1.488824 3 6 0 1.110309 -0.005637 2.213185 4 6 0 2.445198 -0.014775 1.579398 5 6 0 2.473961 -0.011500 0.101947 6 6 0 1.352299 -0.001946 -0.622924 7 1 0 1.384043 0.003876 -1.706312 8 1 0 3.454844 -0.010794 -0.358262 9 8 0 3.471581 -0.024186 2.242366 10 1 0 1.094208 -0.000646 3.296533 11 1 0 -0.986142 0.014065 1.963267 12 35 0 -1.020559 -1.614224 -0.654698 13 1 0 -0.612094 0.811940 -0.397607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482936 0.000000 3 C 2.466499 1.335535 0.000000 4 C 2.899832 2.458620 1.477734 0.000000 5 C 2.466499 2.846417 2.513346 1.477734 0.000000 6 C 1.482936 2.513953 2.846417 2.458620 1.335535 7 H 2.195868 3.486681 3.929055 3.452866 2.111387 8 H 3.464688 3.927945 3.479829 2.184932 1.083478 9 O 4.121746 3.563950 2.361526 1.221916 2.361526 10 H 3.464688 2.119156 1.083478 2.184932 3.479829 11 H 2.195868 1.083868 2.111387 3.452866 3.929055 12 Br 2.035952 2.868955 3.918279 4.422770 3.918279 13 H 1.089819 2.138228 3.232853 3.733502 3.232853 6 7 8 9 10 6 C 0.000000 7 H 1.083868 0.000000 8 H 2.119156 2.470965 0.000000 9 O 3.563950 4.466616 2.600716 0.000000 10 H 3.927945 5.011235 4.350888 2.600716 0.000000 11 H 3.486681 4.368488 5.011235 4.466616 2.470965 12 Br 2.868955 3.083221 4.763203 5.576785 4.763203 13 H 2.138228 2.519968 4.149509 4.934062 4.149509 11 12 13 11 H 0.000000 12 Br 3.083221 0.000000 13 H 2.519968 2.473704 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.675219 -0.570933 -0.000000 2 6 0 -0.668918 0.215878 1.256976 3 6 0 -0.668918 1.551413 1.256673 4 6 0 -0.668274 2.328890 0.000000 5 6 0 -0.668918 1.551413 -1.256673 6 6 0 -0.668918 0.215878 -1.256976 7 1 0 -0.672889 -0.345308 -2.184244 8 1 0 -0.675875 2.125640 -2.175444 9 8 0 -0.667604 3.550806 0.000000 10 1 0 -0.675875 2.125640 2.175444 11 1 0 -0.672889 -0.345308 2.184244 12 35 0 0.960637 -1.782988 -0.000000 13 1 0 -1.468924 -1.317752 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9608376 0.7169011 0.6586380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 526.8613178334 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.34D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002294 Ang= -0.26 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") 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') 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. SCF Done: E(RB3LYP) = -2881.07714850 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0014 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 0.000109378 0.000392782 0.000069557 2 6 -0.000505680 -0.000120755 -0.000116082 3 6 0.000886777 0.000227350 0.000052666 4 6 0.000469133 -0.000640988 0.000304793 5 6 0.000413267 0.000229386 0.000785766 6 6 -0.000314077 -0.000121579 -0.000412727 7 1 0.000040095 0.000020430 0.000043013 8 1 -0.000158155 -0.000005234 -0.000110704 9 8 -0.000884923 0.000188652 -0.000572097 10 1 -0.000165963 -0.000005200 -0.000098615 11 1 0.000055748 0.000020363 0.000018779 12 35 0.000049052 -0.000204860 0.000032252 13 1 0.000005348 0.000019652 0.000003400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886777 RMS 0.000336585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055176 RMS 0.000179956 Search for a local minimum. Step number 5 out of a maximum of 72 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 5 DE= -3.02D-05 DEPred=-2.72D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2626D-01 Trust test= 1.11D+00 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00708 0.01594 0.01709 0.01787 0.02037 Eigenvalues --- 0.02272 0.02342 0.02425 0.04539 0.06851 Eigenvalues --- 0.11620 0.14069 0.15888 0.15999 0.16000 Eigenvalues --- 0.16066 0.17286 0.21966 0.22000 0.23797 Eigenvalues --- 0.25000 0.32541 0.33041 0.34256 0.35228 Eigenvalues --- 0.36721 0.36729 0.38383 0.38412 0.39484 Eigenvalues --- 0.53764 0.59006 0.99719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.31029893D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41513 -0.41513 Iteration 1 RMS(Cart)= 0.00413315 RMS(Int)= 0.00001262 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 ClnCor: largest displacement from symmetrization is 1.31D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80234 -0.00005 -0.00079 0.00032 -0.00048 2.80187 R2 2.80234 -0.00005 -0.00079 0.00032 -0.00048 2.80187 R3 3.84739 0.00013 0.00148 0.00076 0.00224 3.84963 R4 2.05946 0.00001 -0.00010 0.00005 -0.00005 2.05941 R5 2.52380 0.00033 0.00044 0.00034 0.00079 2.52458 R6 2.04821 -0.00004 -0.00018 -0.00004 -0.00022 2.04800 R7 2.79251 -0.00036 -0.00213 -0.00002 -0.00215 2.79036 R8 2.04748 -0.00010 -0.00066 0.00008 -0.00058 2.04690 R9 2.79251 -0.00036 -0.00213 -0.00002 -0.00215 2.79036 R10 2.30909 -0.00106 0.00126 -0.00128 -0.00002 2.30907 R11 2.52380 0.00033 0.00044 0.00034 0.00079 2.52458 R12 2.04748 -0.00010 -0.00066 0.00008 -0.00058 2.04690 R13 2.04821 -0.00004 -0.00018 -0.00004 -0.00022 2.04800 A1 2.02299 0.00004 0.00093 -0.00034 0.00057 2.02357 A2 1.88857 -0.00008 -0.00186 -0.00018 -0.00204 1.88653 A3 1.94624 0.00000 0.00158 -0.00034 0.00123 1.94747 A4 1.88857 -0.00008 -0.00186 -0.00018 -0.00204 1.88653 A5 1.94624 0.00000 0.00158 -0.00034 0.00123 1.94747 A6 1.74895 0.00012 -0.00094 0.00169 0.00076 1.74971 A7 2.12985 -0.00012 -0.00059 -0.00005 -0.00065 2.12920 A8 2.03804 0.00010 0.00038 0.00024 0.00062 2.03867 A9 2.11526 0.00002 0.00021 -0.00019 0.00003 2.11528 A10 2.12506 0.00006 -0.00088 0.00062 -0.00026 2.12481 A11 2.12915 -0.00020 0.00066 -0.00145 -0.00079 2.12836 A12 2.02895 0.00014 0.00021 0.00085 0.00106 2.03001 A13 2.03351 0.00007 0.00203 -0.00078 0.00123 2.03474 A14 2.12484 -0.00003 -0.00101 0.00039 -0.00065 2.12419 A15 2.12484 -0.00003 -0.00101 0.00039 -0.00065 2.12419 A16 2.12506 0.00006 -0.00088 0.00062 -0.00026 2.12481 A17 2.02895 0.00014 0.00021 0.00085 0.00106 2.03001 A18 2.12915 -0.00020 0.00066 -0.00145 -0.00079 2.12836 A19 2.12985 -0.00012 -0.00059 -0.00005 -0.00065 2.12920 A20 2.03804 0.00010 0.00038 0.00024 0.00062 2.03867 A21 2.11526 0.00002 0.00021 -0.00019 0.00003 2.11528 D1 0.00945 0.00002 -0.00113 -0.00294 -0.00407 0.00538 D2 -3.14105 0.00002 -0.00146 -0.00267 -0.00414 3.13800 D3 2.13349 -0.00012 -0.00437 -0.00355 -0.00792 2.12557 D4 -1.01701 -0.00012 -0.00471 -0.00328 -0.00799 -1.02500 D5 -2.24243 -0.00002 -0.00569 -0.00182 -0.00751 -2.24994 D6 0.89026 -0.00002 -0.00603 -0.00155 -0.00758 0.88267 D7 -0.00945 -0.00002 0.00113 0.00294 0.00407 -0.00538 D8 3.14105 -0.00002 0.00146 0.00267 0.00414 -3.13800 D9 -2.13349 0.00012 0.00437 0.00355 0.00792 -2.12557 D10 1.01701 0.00012 0.00471 0.00328 0.00799 1.02500 D11 2.24243 0.00002 0.00569 0.00182 0.00751 2.24994 D12 -0.89026 0.00002 0.00603 0.00155 0.00758 -0.88267 D13 -0.00552 -0.00007 0.00089 -0.00283 -0.00194 -0.00746 D14 3.12901 -0.00002 0.00005 -0.00010 -0.00005 3.12896 D15 -3.13782 -0.00007 0.00124 -0.00311 -0.00186 -3.13969 D16 -0.00329 -0.00002 0.00040 -0.00038 0.00002 -0.00327 D17 0.00097 0.00012 -0.00055 0.00834 0.00779 0.00877 D18 -3.14095 -0.00006 0.00249 -0.00619 -0.00370 3.13854 D19 -3.13394 0.00007 0.00025 0.00577 0.00601 -3.12793 D20 0.00732 -0.00011 0.00328 -0.00876 -0.00548 0.00184 D21 -0.00097 -0.00012 0.00055 -0.00834 -0.00779 -0.00877 D22 3.13394 -0.00007 -0.00025 -0.00577 -0.00601 3.12793 D23 3.14095 0.00006 -0.00249 0.00619 0.00370 -3.13854 D24 -0.00732 0.00011 -0.00328 0.00876 0.00548 -0.00184 D25 0.00552 0.00007 -0.00089 0.00283 0.00194 0.00746 D26 3.13782 0.00007 -0.00124 0.00311 0.00186 3.13969 D27 -3.12901 0.00002 -0.00005 0.00010 0.00005 -3.12896 D28 0.00329 0.00002 -0.00040 0.00038 -0.00002 0.00327 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.013804 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-6.554068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009501 0.014314 0.006097 2 6 0 -0.012033 0.006540 1.488605 3 6 0 1.110558 -0.005555 2.212764 4 6 0 2.443953 -0.021297 1.578612 5 6 0 2.473680 -0.011416 0.102347 6 6 0 1.351961 0.000676 -0.623164 7 1 0 1.384109 0.009627 -1.706404 8 1 0 3.454104 -0.009764 -0.358113 9 8 0 3.470339 -0.029178 2.241578 10 1 0 1.094041 0.000382 3.295793 11 1 0 -0.986186 0.019817 1.963342 12 35 0 -1.013255 -1.620763 -0.649962 13 1 0 -0.615361 0.809623 -0.399710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482685 0.000000 3 C 2.466192 1.335951 0.000000 4 C 2.898384 2.457793 1.476597 0.000000 5 C 2.466192 2.846191 2.512368 1.476597 0.000000 6 C 1.482685 2.513977 2.846191 2.457793 1.335951 7 H 2.195957 3.486733 3.928733 3.451892 2.111680 8 H 3.463888 3.927435 3.478741 2.184363 1.083171 9 O 4.120275 3.563027 2.360075 1.221906 2.360075 10 H 3.463888 2.118813 1.083171 2.184363 3.478741 11 H 2.195957 1.083755 2.111680 3.451892 3.928733 12 Br 2.037135 2.867757 3.913398 4.413289 3.913398 13 H 1.089793 2.138850 3.235481 3.736788 3.235481 6 7 8 9 10 6 C 0.000000 7 H 1.083755 0.000000 8 H 2.118813 2.470455 0.000000 9 O 3.563027 4.465471 2.599814 0.000000 10 H 3.927435 5.010609 4.349831 2.599814 0.000000 11 H 3.486733 4.368688 5.010609 4.465471 2.470455 12 Br 2.867757 3.085708 4.757919 5.567473 4.757919 13 H 2.138850 2.518992 4.151345 4.936895 4.151345 11 12 13 11 H 0.000000 12 Br 3.085708 0.000000 13 H 2.518992 2.475423 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.678549 -0.575457 -0.000000 2 6 0 -0.674962 0.210876 1.256989 3 6 0 -0.674962 1.546827 1.256184 4 6 0 -0.669176 2.322911 0.000000 5 6 0 -0.674962 1.546827 -1.256184 6 6 0 -0.674962 0.210876 -1.256989 7 1 0 -0.680999 -0.349926 -2.184344 8 1 0 -0.683950 2.120509 -2.174915 9 8 0 -0.672356 3.544813 0.000000 10 1 0 -0.683950 2.120509 2.174915 11 1 0 -0.680999 -0.349926 2.184344 12 35 0 0.967465 -1.775690 -0.000000 13 1 0 -1.467083 -1.327696 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9448991 0.7186957 0.6606534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 527.0768934358 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.33D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001672 Ang= -0.19 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07715109 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0014 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 -0.000052941 0.000009276 -0.000034220 2 6 -0.000009714 0.000014584 0.000090196 3 6 -0.000135170 -0.000312881 -0.000175392 4 6 0.000937148 0.000929028 0.000602725 5 6 -0.000216254 -0.000312532 -0.000049856 6 6 0.000078258 0.000014206 -0.000046004 7 1 0.000008006 0.000069125 -0.000018846 8 1 0.000056649 -0.000013770 -0.000111142 9 8 -0.000553849 -0.000336522 -0.000356798 10 1 -0.000078046 -0.000013191 0.000097396 11 1 -0.000013711 0.000069218 0.000014777 12 35 -0.000037227 -0.000079563 -0.000023824 13 1 0.000016850 -0.000036977 0.000010986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937148 RMS 0.000278212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656646 RMS 0.000119542 Search for a local minimum. Step number 6 out of a maximum of 72 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 5 6 DE= -2.60D-06 DEPred=-6.55D-06 R= 3.96D-01 Trust test= 3.96D-01 RLast= 2.97D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00574 0.01594 0.01730 0.01896 0.02037 Eigenvalues --- 0.02342 0.02389 0.03776 0.04508 0.06601 Eigenvalues --- 0.11641 0.13728 0.15287 0.15999 0.16000 Eigenvalues --- 0.16030 0.17268 0.21999 0.22469 0.24098 Eigenvalues --- 0.24998 0.32541 0.33041 0.34211 0.36721 Eigenvalues --- 0.36729 0.37595 0.38383 0.39033 0.39485 Eigenvalues --- 0.53762 0.58408 0.98778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.27876194D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61681 0.56378 -0.18059 Iteration 1 RMS(Cart)= 0.00073357 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 ClnCor: largest displacement from symmetrization is 6.53D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80187 0.00005 -0.00016 0.00040 0.00024 2.80211 R2 2.80187 0.00005 -0.00016 0.00040 0.00024 2.80211 R3 3.84963 0.00009 -0.00021 0.00004 -0.00017 3.84945 R4 2.05941 -0.00004 -0.00002 0.00003 0.00001 2.05942 R5 2.52458 0.00001 -0.00011 0.00011 -0.00000 2.52458 R6 2.04800 0.00002 0.00001 0.00002 0.00002 2.04802 R7 2.79036 0.00022 -0.00010 0.00060 0.00050 2.79086 R8 2.04690 0.00010 -0.00007 0.00023 0.00016 2.04706 R9 2.79036 0.00022 -0.00010 0.00060 0.00050 2.79086 R10 2.30907 -0.00066 0.00056 -0.00136 -0.00080 2.30826 R11 2.52458 0.00001 -0.00011 0.00011 -0.00000 2.52458 R12 2.04690 0.00010 -0.00007 0.00023 0.00016 2.04706 R13 2.04800 0.00002 0.00001 0.00002 0.00002 2.04802 A1 2.02357 -0.00002 0.00019 -0.00048 -0.00030 2.02327 A2 1.88653 0.00000 -0.00003 0.00017 0.00014 1.88667 A3 1.94747 0.00001 0.00022 -0.00042 -0.00021 1.94726 A4 1.88653 0.00000 -0.00003 0.00017 0.00014 1.88667 A5 1.94747 0.00001 0.00022 -0.00042 -0.00021 1.94726 A6 1.74971 0.00000 -0.00070 0.00129 0.00060 1.75030 A7 2.12920 0.00002 -0.00001 0.00012 0.00012 2.12932 A8 2.03867 -0.00000 -0.00007 0.00009 0.00001 2.03868 A9 2.11528 -0.00002 0.00008 -0.00021 -0.00013 2.11515 A10 2.12481 0.00009 -0.00028 0.00068 0.00040 2.12521 A11 2.12836 -0.00012 0.00059 -0.00127 -0.00067 2.12769 A12 2.03001 0.00003 -0.00031 0.00059 0.00027 2.03028 A13 2.03474 -0.00020 0.00041 -0.00113 -0.00071 2.03403 A14 2.12419 0.00010 -0.00019 0.00057 0.00038 2.12457 A15 2.12419 0.00010 -0.00019 0.00057 0.00038 2.12457 A16 2.12481 0.00009 -0.00028 0.00068 0.00040 2.12521 A17 2.03001 0.00003 -0.00031 0.00059 0.00027 2.03028 A18 2.12836 -0.00012 0.00059 -0.00127 -0.00067 2.12769 A19 2.12920 0.00002 -0.00001 0.00012 0.00012 2.12932 A20 2.03867 -0.00000 -0.00007 0.00009 0.00001 2.03868 A21 2.11528 -0.00002 0.00008 -0.00021 -0.00013 2.11515 D1 0.00538 -0.00000 0.00107 -0.00092 0.00015 0.00553 D2 3.13800 0.00000 0.00095 -0.00048 0.00046 3.13846 D3 2.12557 -0.00002 0.00113 -0.00090 0.00023 2.12580 D4 -1.02500 -0.00001 0.00101 -0.00047 0.00055 -1.02445 D5 -2.24994 -0.00001 0.00040 0.00051 0.00091 -2.24904 D6 0.88267 -0.00000 0.00028 0.00094 0.00123 0.88390 D7 -0.00538 0.00000 -0.00107 0.00092 -0.00015 -0.00553 D8 -3.13800 -0.00000 -0.00095 0.00048 -0.00046 -3.13846 D9 -2.12557 0.00002 -0.00113 0.00090 -0.00023 -2.12580 D10 1.02500 0.00001 -0.00101 0.00047 -0.00055 1.02445 D11 2.24994 0.00001 -0.00040 -0.00051 -0.00091 2.24904 D12 -0.88267 0.00000 -0.00028 -0.00094 -0.00123 -0.88390 D13 -0.00746 0.00008 0.00113 0.00027 0.00140 -0.00606 D14 3.12896 0.00005 0.00004 0.00087 0.00092 3.12988 D15 -3.13969 0.00007 0.00126 -0.00018 0.00107 -3.13862 D16 -0.00327 0.00004 0.00017 0.00042 0.00058 -0.00268 D17 0.00877 -0.00015 -0.00322 0.00040 -0.00282 0.00594 D18 3.13854 0.00015 0.00250 0.00098 0.00348 -3.14117 D19 -3.12793 -0.00012 -0.00220 -0.00016 -0.00236 -3.13029 D20 0.00184 0.00018 0.00353 0.00042 0.00395 0.00579 D21 -0.00877 0.00015 0.00322 -0.00040 0.00282 -0.00594 D22 3.12793 0.00012 0.00220 0.00016 0.00236 3.13029 D23 -3.13854 -0.00015 -0.00250 -0.00098 -0.00348 3.14117 D24 -0.00184 -0.00018 -0.00353 -0.00042 -0.00395 -0.00579 D25 0.00746 -0.00008 -0.00113 -0.00027 -0.00140 0.00606 D26 3.13969 -0.00007 -0.00126 0.00018 -0.00107 3.13862 D27 -3.12896 -0.00005 -0.00004 -0.00087 -0.00092 -3.12988 D28 0.00327 -0.00004 -0.00017 -0.00042 -0.00058 0.00268 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.004383 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-3.003059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009306 0.014204 0.005971 2 6 0 -0.012008 0.006512 1.488610 3 6 0 1.110608 -0.005273 2.212733 4 6 0 2.444496 -0.018978 1.578956 5 6 0 2.473672 -0.011133 0.102404 6 6 0 1.351976 0.000649 -0.623143 7 1 0 1.384292 0.009087 -1.706396 8 1 0 3.453875 -0.010254 -0.358733 9 8 0 3.470498 -0.030193 2.241683 10 1 0 1.093381 -0.000106 3.295841 11 1 0 -0.986103 0.019277 1.963507 12 35 0 -1.013439 -1.620767 -0.650081 13 1 0 -0.615142 0.809980 -0.399570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482812 0.000000 3 C 2.466382 1.335949 0.000000 4 C 2.899230 2.458297 1.476861 0.000000 5 C 2.466382 2.846135 2.512263 1.476861 0.000000 6 C 1.482812 2.513958 2.846135 2.458297 1.335949 7 H 2.196090 3.486792 3.928699 3.452297 2.111615 8 H 3.463909 3.927506 3.478989 2.184848 1.083258 9 O 4.120708 3.563189 2.360199 1.221480 2.360199 10 H 3.463909 2.118493 1.083258 2.184848 3.478989 11 H 2.196090 1.083768 2.111615 3.452297 3.928699 12 Br 2.037043 2.867909 3.913707 4.414935 3.913707 13 H 1.089797 2.138820 3.235271 3.736726 3.235271 6 7 8 9 10 6 C 0.000000 7 H 1.083768 0.000000 8 H 2.118493 2.469766 0.000000 9 O 3.563189 4.465549 2.600546 0.000000 10 H 3.927506 5.010697 4.350626 2.600546 0.000000 11 H 3.486792 4.368875 5.010697 4.465549 2.469766 12 Br 2.867909 3.085667 4.757682 5.567578 4.757682 13 H 2.138820 2.519317 4.151066 4.937060 4.151066 11 12 13 11 H 0.000000 12 Br 3.085667 0.000000 13 H 2.519317 2.475869 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.678496 -0.575488 -0.000000 2 6 0 -0.674810 0.211100 1.256979 3 6 0 -0.674810 1.547049 1.256131 4 6 0 -0.670886 2.323732 0.000000 5 6 0 -0.674810 1.547049 -1.256131 6 6 0 -0.674810 0.211100 -1.256979 7 1 0 -0.680467 -0.349561 -2.184437 8 1 0 -0.682889 2.120187 -2.175313 9 8 0 -0.670445 3.545212 0.000000 10 1 0 -0.682889 2.120187 2.175313 11 1 0 -0.680467 -0.349561 2.184437 12 35 0 0.967134 -1.776090 -0.000000 13 1 0 -1.467676 -1.327055 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9446315 0.7185525 0.6605390 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 527.0504948489 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.33D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000120 Ang= 0.01 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07715426 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0014 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 0.000036419 0.000123022 0.000023181 2 6 0.000008539 -0.000019980 0.000013713 3 6 -0.000097796 -0.000026417 -0.000079582 4 6 0.000326830 0.000069578 0.000210907 5 6 -0.000112826 -0.000026352 -0.000056313 6 6 0.000015960 -0.000020012 0.000002222 7 1 0.000003842 0.000019794 -0.000009450 8 1 0.000032580 0.000004955 -0.000046501 9 8 -0.000139175 -0.000043156 -0.000089773 10 1 -0.000028975 0.000005220 0.000048801 11 1 -0.000006983 0.000019841 0.000007311 12 35 -0.000018248 -0.000037940 -0.000011681 13 1 -0.000020166 -0.000068554 -0.000012835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326830 RMS 0.000080321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165217 RMS 0.000037973 Search for a local minimum. Step number 7 out of a maximum of 72 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 5 6 7 DE= -3.16D-06 DEPred=-3.00D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 8.4853D-01 3.0165D-02 Trust test= 1.05D+00 RLast= 1.01D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00648 0.01594 0.01717 0.01892 0.02037 Eigenvalues --- 0.02341 0.02393 0.04422 0.04673 0.06598 Eigenvalues --- 0.11635 0.14183 0.14584 0.15999 0.16000 Eigenvalues --- 0.16024 0.17264 0.22000 0.22565 0.22873 Eigenvalues --- 0.25000 0.32628 0.33041 0.34253 0.36721 Eigenvalues --- 0.36721 0.37286 0.38383 0.38746 0.39484 Eigenvalues --- 0.53762 0.58348 0.94046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.28533631D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44713 -0.23398 -0.15623 -0.05693 Iteration 1 RMS(Cart)= 0.00114812 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 7.07D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80211 -0.00000 -0.00010 0.00004 -0.00007 2.80204 R2 2.80211 -0.00000 -0.00010 0.00004 -0.00007 2.80204 R3 3.84945 0.00004 0.00060 -0.00002 0.00058 3.85004 R4 2.05942 -0.00003 -0.00002 -0.00011 -0.00013 2.05929 R5 2.52458 -0.00001 0.00023 -0.00021 0.00002 2.52460 R6 2.04802 0.00001 -0.00006 0.00007 0.00001 2.04803 R7 2.79086 0.00011 -0.00053 0.00072 0.00019 2.79105 R8 2.04706 0.00005 -0.00014 0.00024 0.00010 2.04716 R9 2.79086 0.00011 -0.00053 0.00072 0.00019 2.79105 R10 2.30826 -0.00017 -0.00019 -0.00002 -0.00021 2.30805 R11 2.52458 -0.00001 0.00023 -0.00021 0.00002 2.52460 R12 2.04706 0.00005 -0.00014 0.00024 0.00010 2.04716 R13 2.04802 0.00001 -0.00006 0.00007 0.00001 2.04803 A1 2.02327 -0.00000 0.00012 -0.00013 -0.00001 2.02325 A2 1.88667 -0.00000 -0.00063 0.00031 -0.00032 1.88635 A3 1.94726 0.00001 0.00039 0.00004 0.00043 1.94769 A4 1.88667 -0.00000 -0.00063 0.00031 -0.00032 1.88635 A5 1.94726 0.00001 0.00039 0.00004 0.00043 1.94769 A6 1.75030 -0.00002 0.00030 -0.00061 -0.00031 1.74999 A7 2.12932 0.00001 -0.00017 0.00017 0.00000 2.12932 A8 2.03868 -0.00000 0.00019 -0.00013 0.00006 2.03874 A9 2.11515 -0.00001 -0.00002 -0.00003 -0.00006 2.11510 A10 2.12521 0.00004 0.00000 0.00017 0.00017 2.12538 A11 2.12769 -0.00005 -0.00038 0.00000 -0.00038 2.12731 A12 2.03028 0.00001 0.00038 -0.00017 0.00021 2.03049 A13 2.03403 -0.00010 0.00022 -0.00055 -0.00033 2.03370 A14 2.12457 0.00005 -0.00011 0.00028 0.00017 2.12474 A15 2.12457 0.00005 -0.00011 0.00028 0.00017 2.12474 A16 2.12521 0.00004 0.00000 0.00017 0.00017 2.12538 A17 2.03028 0.00001 0.00038 -0.00017 0.00021 2.03049 A18 2.12769 -0.00005 -0.00038 0.00000 -0.00038 2.12731 A19 2.12932 0.00001 -0.00017 0.00017 0.00000 2.12932 A20 2.03868 -0.00000 0.00019 -0.00013 0.00006 2.03874 A21 2.11515 -0.00001 -0.00002 -0.00003 -0.00006 2.11510 D1 0.00553 0.00000 -0.00096 -0.00036 -0.00132 0.00421 D2 3.13846 0.00000 -0.00087 -0.00021 -0.00109 3.13738 D3 2.12580 -0.00001 -0.00218 0.00020 -0.00199 2.12382 D4 -1.02445 -0.00001 -0.00210 0.00035 -0.00176 -1.02620 D5 -2.24904 -0.00003 -0.00198 -0.00034 -0.00232 -2.25135 D6 0.88390 -0.00003 -0.00189 -0.00019 -0.00209 0.88181 D7 -0.00553 -0.00000 0.00096 0.00036 0.00132 -0.00421 D8 -3.13846 -0.00000 0.00087 0.00021 0.00109 -3.13738 D9 -2.12580 0.00001 0.00218 -0.00020 0.00199 -2.12382 D10 1.02445 0.00001 0.00210 -0.00035 0.00176 1.02620 D11 2.24904 0.00003 0.00198 0.00034 0.00232 2.25135 D12 -0.88390 0.00003 0.00189 0.00019 0.00209 -0.88181 D13 -0.00606 0.00000 0.00034 0.00000 0.00034 -0.00572 D14 3.12988 0.00000 0.00041 0.00001 0.00041 3.13029 D15 -3.13862 0.00000 0.00025 -0.00015 0.00010 -3.13852 D16 -0.00268 0.00000 0.00032 -0.00015 0.00017 -0.00251 D17 0.00594 -0.00000 0.00032 0.00035 0.00068 0.00662 D18 -3.14117 0.00002 0.00111 0.00026 0.00137 -3.13980 D19 -3.13029 -0.00001 0.00026 0.00035 0.00061 -3.12968 D20 0.00579 0.00002 0.00105 0.00025 0.00130 0.00709 D21 -0.00594 0.00000 -0.00032 -0.00035 -0.00068 -0.00662 D22 3.13029 0.00001 -0.00026 -0.00035 -0.00061 3.12968 D23 3.14117 -0.00002 -0.00111 -0.00026 -0.00137 3.13980 D24 -0.00579 -0.00002 -0.00105 -0.00025 -0.00130 -0.00709 D25 0.00606 -0.00000 -0.00034 -0.00000 -0.00034 0.00572 D26 3.13862 -0.00000 -0.00025 0.00015 -0.00010 3.13852 D27 -3.12988 -0.00000 -0.00041 -0.00001 -0.00041 -3.13029 D28 0.00268 -0.00000 -0.00032 0.00015 -0.00017 0.00251 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004660 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-3.132007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009263 0.014458 0.005943 2 6 0 -0.012034 0.007313 1.488549 3 6 0 1.110590 -0.005033 2.212667 4 6 0 2.444663 -0.019513 1.579065 5 6 0 2.473605 -0.010893 0.102414 6 6 0 1.351911 0.001449 -0.623145 7 1 0 1.384304 0.010547 -1.706394 8 1 0 3.453688 -0.009989 -0.359106 9 8 0 3.470551 -0.032658 2.241724 10 1 0 1.092965 0.000160 3.295822 11 1 0 -0.986094 0.020737 1.963512 12 35 0 -1.011703 -1.622473 -0.648955 13 1 0 -0.616298 0.808902 -0.400314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482776 0.000000 3 C 2.466361 1.335958 0.000000 4 C 2.899490 2.458510 1.476960 0.000000 5 C 2.466361 2.846068 2.512173 1.476960 0.000000 6 C 1.482776 2.513888 2.846068 2.458510 1.335958 7 H 2.196099 3.486751 3.928639 3.452464 2.111593 8 H 3.463802 3.927513 3.479101 2.185115 1.083311 9 O 4.120856 3.563323 2.360302 1.221367 2.360302 10 H 3.463802 2.118328 1.083311 2.185115 3.479101 11 H 2.196099 1.083772 2.111593 3.452464 3.928639 12 Br 2.037352 2.867832 3.912687 4.413617 3.912687 13 H 1.089730 2.139038 3.236094 3.738141 3.236094 6 7 8 9 10 6 C 0.000000 7 H 1.083772 0.000000 8 H 2.118328 2.469405 0.000000 9 O 3.563323 4.465639 2.600983 0.000000 10 H 3.927513 5.010704 4.351048 2.600983 0.000000 11 H 3.486751 4.368879 5.010704 4.465639 2.469405 12 Br 2.867832 3.086386 4.756452 5.565442 4.756452 13 H 2.139038 2.519052 4.151755 4.938717 4.151755 11 12 13 11 H 0.000000 12 Br 3.086386 0.000000 13 H 2.519052 2.475834 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.679288 -0.576673 0.000000 2 6 0 -0.676480 0.209908 1.256944 3 6 0 -0.676480 1.545866 1.256086 4 6 0 -0.672108 2.322808 -0.000000 5 6 0 -0.676480 1.545866 -1.256086 6 6 0 -0.676480 0.209908 -1.256944 7 1 0 -0.682561 -0.350696 -2.184439 8 1 0 -0.684822 2.118692 -2.175524 9 8 0 -0.670249 3.544173 -0.000000 10 1 0 -0.684822 2.118692 2.175524 11 1 0 -0.682561 -0.350696 2.184439 12 35 0 0.968785 -1.774446 0.000000 13 1 0 -1.466809 -1.329882 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9397084 0.7188779 0.6609574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 527.0718370168 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.33D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000367 Ang= -0.04 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07715470 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0014 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 0.000030302 0.000061576 0.000019401 2 6 0.000026507 -0.000008660 -0.000004306 3 6 -0.000096013 0.000008872 -0.000012158 4 6 0.000140151 -0.000026015 0.000090596 5 6 -0.000050545 0.000008676 -0.000082553 6 6 0.000006954 -0.000008576 0.000025967 7 1 0.000001269 0.000004340 -0.000005681 8 1 0.000015865 0.000005915 -0.000004361 9 8 -0.000042588 -0.000003239 -0.000027499 10 1 0.000002565 0.000005972 0.000016231 11 1 -0.000004646 0.000004366 0.000003476 12 35 -0.000016664 -0.000020290 -0.000010707 13 1 -0.000013157 -0.000032937 -0.000008407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140151 RMS 0.000039068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071581 RMS 0.000017611 Search for a local minimum. Step number 8 out of a maximum of 72 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 5 6 7 8 DE= -4.38D-07 DEPred=-3.13D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.11D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00463 0.01594 0.01679 0.01881 0.02037 Eigenvalues --- 0.02341 0.02400 0.04406 0.04868 0.06949 Eigenvalues --- 0.11639 0.14136 0.15164 0.15999 0.16000 Eigenvalues --- 0.16077 0.17260 0.20988 0.22000 0.23177 Eigenvalues --- 0.25000 0.32541 0.33041 0.34119 0.34301 Eigenvalues --- 0.36721 0.36730 0.38383 0.38723 0.39484 Eigenvalues --- 0.53762 0.59431 0.92480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.03660951D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.92848 -1.14274 0.15534 0.05892 0.00000 Iteration 1 RMS(Cart)= 0.00088159 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 6.34D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80204 -0.00001 -0.00008 -0.00000 -0.00009 2.80195 R2 2.80204 -0.00001 -0.00008 -0.00000 -0.00009 2.80195 R3 3.85004 0.00003 0.00045 0.00016 0.00061 3.85064 R4 2.05929 -0.00001 -0.00012 0.00002 -0.00009 2.05920 R5 2.52460 -0.00002 -0.00003 0.00000 -0.00003 2.52457 R6 2.04803 0.00001 0.00001 0.00000 0.00002 2.04805 R7 2.79105 0.00007 0.00019 0.00006 0.00025 2.79130 R8 2.04716 0.00002 0.00009 -0.00004 0.00006 2.04722 R9 2.79105 0.00007 0.00019 0.00006 0.00025 2.79130 R10 2.30805 -0.00005 -0.00003 -0.00008 -0.00010 2.30794 R11 2.52460 -0.00002 -0.00003 0.00000 -0.00003 2.52457 R12 2.04716 0.00002 0.00009 -0.00004 0.00006 2.04722 R13 2.04803 0.00001 0.00001 0.00000 0.00002 2.04805 A1 2.02325 0.00000 0.00002 0.00001 0.00003 2.02329 A2 1.88635 -0.00000 -0.00021 0.00003 -0.00018 1.88617 A3 1.94769 0.00000 0.00037 -0.00005 0.00032 1.94800 A4 1.88635 -0.00000 -0.00021 0.00003 -0.00018 1.88617 A5 1.94769 0.00000 0.00037 -0.00005 0.00032 1.94800 A6 1.74999 -0.00001 -0.00046 0.00004 -0.00043 1.74957 A7 2.12932 0.00001 0.00002 0.00002 0.00003 2.12935 A8 2.03874 -0.00001 0.00001 0.00000 0.00002 2.03875 A9 2.11510 -0.00001 -0.00003 -0.00002 -0.00005 2.11505 A10 2.12538 0.00001 0.00009 -0.00004 0.00005 2.12543 A11 2.12731 0.00000 -0.00016 0.00010 -0.00006 2.12725 A12 2.03049 -0.00001 0.00007 -0.00006 0.00001 2.03049 A13 2.03370 -0.00004 -0.00023 0.00003 -0.00020 2.03349 A14 2.12474 0.00002 0.00011 -0.00001 0.00010 2.12484 A15 2.12474 0.00002 0.00011 -0.00001 0.00010 2.12484 A16 2.12538 0.00001 0.00009 -0.00004 0.00005 2.12543 A17 2.03049 -0.00001 0.00007 -0.00006 0.00001 2.03049 A18 2.12731 0.00000 -0.00016 0.00010 -0.00006 2.12725 A19 2.12932 0.00001 0.00002 0.00002 0.00003 2.12935 A20 2.03874 -0.00001 0.00001 0.00000 0.00002 2.03875 A21 2.11510 -0.00001 -0.00003 -0.00002 -0.00005 2.11505 D1 0.00421 -0.00000 -0.00101 0.00000 -0.00101 0.00320 D2 3.13738 -0.00000 -0.00086 -0.00005 -0.00092 3.13646 D3 2.12382 0.00000 -0.00143 0.00007 -0.00136 2.12246 D4 -1.02620 0.00000 -0.00128 0.00001 -0.00126 -1.02747 D5 -2.25135 -0.00001 -0.00190 0.00010 -0.00180 -2.25315 D6 0.88181 -0.00001 -0.00176 0.00005 -0.00171 0.88010 D7 -0.00421 0.00000 0.00101 -0.00000 0.00101 -0.00320 D8 -3.13738 0.00000 0.00086 0.00005 0.00092 -3.13646 D9 -2.12382 -0.00000 0.00143 -0.00007 0.00136 -2.12246 D10 1.02620 -0.00000 0.00128 -0.00001 0.00126 1.02747 D11 2.25135 0.00001 0.00190 -0.00010 0.00180 2.25315 D12 -0.88181 0.00001 0.00176 -0.00005 0.00171 -0.88010 D13 -0.00572 -0.00000 0.00013 -0.00011 0.00002 -0.00569 D14 3.13029 -0.00000 0.00019 -0.00007 0.00012 3.13041 D15 -3.13852 -0.00000 -0.00003 -0.00005 -0.00008 -3.13859 D16 -0.00251 -0.00000 0.00004 -0.00001 0.00002 -0.00249 D17 0.00662 0.00001 0.00077 0.00021 0.00098 0.00760 D18 -3.13980 0.00000 0.00074 0.00014 0.00088 -3.13892 D19 -3.12968 0.00001 0.00072 0.00017 0.00089 -3.12879 D20 0.00709 0.00000 0.00068 0.00010 0.00079 0.00787 D21 -0.00662 -0.00001 -0.00077 -0.00021 -0.00098 -0.00760 D22 3.12968 -0.00001 -0.00072 -0.00017 -0.00089 3.12879 D23 3.13980 -0.00000 -0.00074 -0.00014 -0.00088 3.13892 D24 -0.00709 -0.00000 -0.00068 -0.00010 -0.00079 -0.00787 D25 0.00572 0.00000 -0.00013 0.00011 -0.00002 0.00569 D26 3.13852 0.00000 0.00003 0.00005 0.00008 3.13859 D27 -3.13029 0.00000 -0.00019 0.00007 -0.00012 -3.13041 D28 0.00251 0.00000 -0.00004 0.00001 -0.00002 0.00249 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003641 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-9.945291D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009265 0.014583 0.005944 2 6 0 -0.012049 0.007891 1.488506 3 6 0 1.110525 -0.004833 2.212668 4 6 0 2.444771 -0.020184 1.579137 5 6 0 2.473580 -0.010693 0.102354 6 6 0 1.351868 0.002027 -0.623143 7 1 0 1.384268 0.011691 -1.706397 8 1 0 3.453643 -0.009566 -0.359276 9 8 0 3.470599 -0.034585 2.241761 10 1 0 1.092793 0.000584 3.295850 11 1 0 -0.986108 0.021881 1.963475 12 35 0 -1.010558 -1.623755 -0.648212 13 1 0 -0.617185 0.807966 -0.400884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482731 0.000000 3 C 2.466329 1.335943 0.000000 4 C 2.899626 2.458651 1.477095 0.000000 5 C 2.466329 2.846070 2.512246 1.477095 0.000000 6 C 1.482731 2.513835 2.846070 2.458651 1.335943 7 H 2.196076 3.486706 3.928648 3.452595 2.111558 8 H 3.463771 3.927547 3.479241 2.185264 1.083341 9 O 4.120938 3.563431 2.360441 1.221312 2.360441 10 H 3.463771 2.118306 1.083341 2.185264 3.479241 11 H 2.196076 1.083781 2.111558 3.452595 3.928648 12 Br 2.037673 2.867900 3.912101 4.412688 3.912101 13 H 1.089682 2.139183 3.236708 3.739237 3.236708 6 7 8 9 10 6 C 0.000000 7 H 1.083781 0.000000 8 H 2.118306 2.469312 0.000000 9 O 3.563431 4.465744 2.601212 0.000000 10 H 3.927547 5.010744 4.351283 2.601212 0.000000 11 H 3.486706 4.368838 5.010744 4.465744 2.469312 12 Br 2.867900 3.087009 4.755858 5.564007 4.755858 13 H 2.139183 2.518776 4.152317 4.939985 4.152317 11 12 13 11 H 0.000000 12 Br 3.087009 0.000000 13 H 2.518776 2.475718 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.679864 -0.577425 -0.000000 2 6 0 -0.677731 0.209115 1.256917 3 6 0 -0.677731 1.545058 1.256123 4 6 0 -0.672711 2.322193 0.000000 5 6 0 -0.677731 1.545058 -1.256123 6 6 0 -0.677731 0.209115 -1.256917 7 1 0 -0.684219 -0.351493 -2.184419 8 1 0 -0.686458 2.117803 -2.175642 9 8 0 -0.669940 3.543501 0.000000 10 1 0 -0.686458 2.117803 2.175642 11 1 0 -0.684219 -0.351493 2.184419 12 35 0 0.969942 -1.773354 -0.000000 13 1 0 -1.466101 -1.331904 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9359637 0.7190783 0.6612299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 527.0761688361 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.33D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000244 Ang= -0.03 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07715482 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0014 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 0.000010241 0.000001263 0.000006611 2 6 0.000006262 -0.000000115 -0.000006920 3 6 -0.000022191 0.000005859 0.000009445 4 6 0.000020669 -0.000010116 0.000013378 5 6 -0.000000502 0.000005765 -0.000024135 6 6 -0.000003733 -0.000000072 0.000008555 7 1 -0.000000522 -0.000001776 -0.000000762 8 1 0.000000955 0.000001552 0.000007751 9 8 -0.000014480 -0.000000403 -0.000009352 10 1 0.000007462 0.000001524 -0.000002323 11 1 -0.000000913 -0.000001774 -0.000000156 12 35 -0.000002361 -0.000000756 -0.000001523 13 1 -0.000000885 -0.000000951 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024135 RMS 0.000008332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017235 RMS 0.000003923 Search for a local minimum. Step number 9 out of a maximum of 72 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 5 6 7 8 9 DE= -1.18D-07 DEPred=-9.95D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.50D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00448 0.01594 0.01636 0.01874 0.02037 Eigenvalues --- 0.02341 0.02401 0.04421 0.04600 0.06711 Eigenvalues --- 0.11644 0.14205 0.15610 0.15999 0.16000 Eigenvalues --- 0.16104 0.17258 0.20830 0.22000 0.23363 Eigenvalues --- 0.25000 0.31077 0.32904 0.33041 0.34314 Eigenvalues --- 0.36721 0.36742 0.38383 0.38955 0.39483 Eigenvalues --- 0.53762 0.59255 0.92605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.15728277D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.07855 -0.07855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00008214 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.32D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80195 -0.00000 -0.00001 -0.00001 -0.00002 2.80193 R2 2.80195 -0.00000 -0.00001 -0.00001 -0.00002 2.80193 R3 3.85064 0.00000 0.00005 0.00000 0.00005 3.85069 R4 2.05920 -0.00000 -0.00001 0.00000 -0.00001 2.05919 R5 2.52457 -0.00000 -0.00000 -0.00001 -0.00001 2.52456 R6 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R7 2.79130 0.00001 0.00002 0.00002 0.00004 2.79134 R8 2.04722 -0.00000 0.00000 -0.00001 -0.00000 2.04722 R9 2.79130 0.00001 0.00002 0.00002 0.00004 2.79134 R10 2.30794 -0.00002 -0.00001 -0.00001 -0.00002 2.30792 R11 2.52457 -0.00000 -0.00000 -0.00001 -0.00001 2.52456 R12 2.04722 -0.00000 0.00000 -0.00001 -0.00000 2.04722 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A1 2.02329 0.00001 0.00000 0.00002 0.00002 2.02331 A2 1.88617 -0.00000 -0.00001 0.00001 -0.00000 1.88617 A3 1.94800 -0.00000 0.00003 -0.00002 0.00001 1.94801 A4 1.88617 -0.00000 -0.00001 0.00001 -0.00000 1.88617 A5 1.94800 -0.00000 0.00003 -0.00002 0.00001 1.94801 A6 1.74957 -0.00000 -0.00003 -0.00002 -0.00005 1.74952 A7 2.12935 0.00000 0.00000 -0.00000 0.00000 2.12935 A8 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 A9 2.11505 0.00000 -0.00000 0.00001 0.00000 2.11505 A10 2.12543 -0.00000 0.00000 -0.00002 -0.00001 2.12541 A11 2.12725 0.00001 -0.00000 0.00005 0.00005 2.12730 A12 2.03049 -0.00001 0.00000 -0.00004 -0.00004 2.03046 A13 2.03349 0.00000 -0.00002 0.00002 0.00000 2.03349 A14 2.12484 -0.00000 0.00001 -0.00001 -0.00000 2.12484 A15 2.12484 -0.00000 0.00001 -0.00001 -0.00000 2.12484 A16 2.12543 -0.00000 0.00000 -0.00002 -0.00001 2.12541 A17 2.03049 -0.00001 0.00000 -0.00004 -0.00004 2.03046 A18 2.12725 0.00001 -0.00000 0.00005 0.00005 2.12730 A19 2.12935 0.00000 0.00000 -0.00000 0.00000 2.12935 A20 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 A21 2.11505 0.00000 -0.00000 0.00001 0.00000 2.11505 D1 0.00320 -0.00000 -0.00008 0.00001 -0.00007 0.00313 D2 3.13646 -0.00000 -0.00007 0.00002 -0.00006 3.13640 D3 2.12246 0.00000 -0.00011 0.00004 -0.00006 2.12240 D4 -1.02747 0.00000 -0.00010 0.00005 -0.00005 -1.02752 D5 -2.25315 -0.00000 -0.00014 0.00002 -0.00012 -2.25327 D6 0.88010 -0.00000 -0.00013 0.00003 -0.00010 0.88000 D7 -0.00320 0.00000 0.00008 -0.00001 0.00007 -0.00313 D8 -3.13646 0.00000 0.00007 -0.00002 0.00006 -3.13640 D9 -2.12246 -0.00000 0.00011 -0.00004 0.00006 -2.12240 D10 1.02747 -0.00000 0.00010 -0.00005 0.00005 1.02752 D11 2.25315 0.00000 0.00014 -0.00002 0.00012 2.25327 D12 -0.88010 0.00000 0.00013 -0.00003 0.00010 -0.88000 D13 -0.00569 -0.00000 0.00000 -0.00006 -0.00005 -0.00575 D14 3.13041 -0.00000 0.00001 -0.00001 -0.00000 3.13041 D15 -3.13859 -0.00000 -0.00001 -0.00006 -0.00007 -3.13866 D16 -0.00249 -0.00000 0.00000 -0.00002 -0.00002 -0.00251 D17 0.00760 0.00000 0.00008 0.00010 0.00018 0.00777 D18 -3.13892 0.00000 0.00007 0.00008 0.00015 -3.13877 D19 -3.12879 0.00000 0.00007 0.00006 0.00013 -3.12867 D20 0.00787 -0.00000 0.00006 0.00004 0.00010 0.00797 D21 -0.00760 -0.00000 -0.00008 -0.00010 -0.00018 -0.00777 D22 3.12879 -0.00000 -0.00007 -0.00006 -0.00013 3.12867 D23 3.13892 -0.00000 -0.00007 -0.00008 -0.00015 3.13877 D24 -0.00787 0.00000 -0.00006 -0.00004 -0.00010 -0.00797 D25 0.00569 0.00000 -0.00000 0.00006 0.00005 0.00575 D26 3.13859 0.00000 0.00001 0.00006 0.00007 3.13866 D27 -3.13041 0.00000 -0.00001 0.00001 0.00000 -3.13041 D28 0.00249 0.00000 -0.00000 0.00002 0.00002 0.00251 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.799840D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4827 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4827 -DE/DX = 0.0 ! ! R3 R(1,12) 2.0377 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3359 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0838 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4771 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4771 -DE/DX = 0.0 ! ! R10 R(4,9) 1.2213 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3359 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9257 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.0695 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.6124 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.0695 -DE/DX = 0.0 ! ! A5 A(6,1,13) 111.6124 -DE/DX = 0.0 ! ! A6 A(12,1,13) 100.2428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0029 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.812 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.1834 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.778 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.8825 -DE/DX = 0.0 ! ! A12 A(4,3,10) 116.3388 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.5106 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.7444 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.7444 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.778 -DE/DX = 0.0 ! ! A17 A(4,5,8) 116.3388 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.8825 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.0029 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.812 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.1834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1833 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.7058 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 121.6079 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -58.8696 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -129.0962 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 50.4263 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1833 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.7058 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -121.6079 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 58.8696 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 129.0962 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -50.4263 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.3263 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.3592 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.8281 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -0.1426 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.4353 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.847 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -179.2666 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.451 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4353 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.2666 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.847 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.451 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.3263 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8281 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.3592 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009265 0.014583 0.005944 2 6 0 -0.012049 0.007891 1.488506 3 6 0 1.110525 -0.004833 2.212668 4 6 0 2.444771 -0.020184 1.579137 5 6 0 2.473580 -0.010693 0.102354 6 6 0 1.351868 0.002027 -0.623143 7 1 0 1.384268 0.011691 -1.706397 8 1 0 3.453643 -0.009566 -0.359276 9 8 0 3.470599 -0.034585 2.241761 10 1 0 1.092793 0.000584 3.295850 11 1 0 -0.986108 0.021881 1.963475 12 35 0 -1.010558 -1.623755 -0.648212 13 1 0 -0.617185 0.807966 -0.400884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482731 0.000000 3 C 2.466329 1.335943 0.000000 4 C 2.899626 2.458651 1.477095 0.000000 5 C 2.466329 2.846070 2.512246 1.477095 0.000000 6 C 1.482731 2.513835 2.846070 2.458651 1.335943 7 H 2.196076 3.486706 3.928648 3.452595 2.111558 8 H 3.463771 3.927547 3.479241 2.185264 1.083341 9 O 4.120938 3.563431 2.360441 1.221312 2.360441 10 H 3.463771 2.118306 1.083341 2.185264 3.479241 11 H 2.196076 1.083781 2.111558 3.452595 3.928648 12 Br 2.037673 2.867900 3.912101 4.412688 3.912101 13 H 1.089682 2.139183 3.236708 3.739237 3.236708 6 7 8 9 10 6 C 0.000000 7 H 1.083781 0.000000 8 H 2.118306 2.469312 0.000000 9 O 3.563431 4.465744 2.601212 0.000000 10 H 3.927547 5.010744 4.351283 2.601212 0.000000 11 H 3.486706 4.368838 5.010744 4.465744 2.469312 12 Br 2.867900 3.087009 4.755858 5.564007 4.755858 13 H 2.139183 2.518776 4.152317 4.939985 4.152317 11 12 13 11 H 0.000000 12 Br 3.087009 0.000000 13 H 2.518776 2.475718 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.679864 -0.577425 0.000000 2 6 0 -0.677731 0.209115 1.256917 3 6 0 -0.677731 1.545058 1.256123 4 6 0 -0.672711 2.322193 -0.000000 5 6 0 -0.677731 1.545058 -1.256123 6 6 0 -0.677731 0.209115 -1.256917 7 1 0 -0.684219 -0.351493 -2.184419 8 1 0 -0.686458 2.117803 -2.175642 9 8 0 -0.669940 3.543501 -0.000000 10 1 0 -0.686458 2.117803 2.175642 11 1 0 -0.684219 -0.351493 2.184419 12 35 0 0.969942 -1.773354 0.000000 13 1 0 -1.466101 -1.331904 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9359637 0.7190783 0.6612299 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82612 -62.48040 -56.30037 -56.29624 -56.29616 Alpha occ. eigenvalues -- -19.12390 -10.27337 -10.26912 -10.22156 -10.22155 Alpha occ. eigenvalues -- -10.20418 -10.20417 -8.69874 -6.53019 -6.51708 Alpha occ. eigenvalues -- -6.51678 -2.64027 -2.63670 -2.63645 -2.62604 Alpha occ. eigenvalues -- -2.62604 -1.05435 -0.89210 -0.80416 -0.79616 Alpha occ. eigenvalues -- -0.72677 -0.64033 -0.62740 -0.54374 -0.50880 Alpha occ. eigenvalues -- -0.49312 -0.46632 -0.46356 -0.43676 -0.41966 Alpha occ. eigenvalues -- -0.40011 -0.38842 -0.32156 -0.30114 -0.29697 Alpha occ. eigenvalues -- -0.29148 -0.27142 Alpha virt. eigenvalues -- -0.11100 -0.03669 -0.03169 -0.00392 0.01299 Alpha virt. eigenvalues -- 0.02121 0.02895 0.03483 0.04488 0.05703 Alpha virt. eigenvalues -- 0.05926 0.06520 0.07107 0.07559 0.08505 Alpha virt. eigenvalues -- 0.08763 0.09840 0.11119 0.11936 0.12152 Alpha virt. eigenvalues -- 0.13029 0.13218 0.14281 0.15342 0.15948 Alpha virt. eigenvalues -- 0.16767 0.17200 0.18005 0.18352 0.19254 Alpha virt. eigenvalues -- 0.19664 0.19973 0.20496 0.21082 0.22386 Alpha virt. eigenvalues -- 0.23762 0.25188 0.25600 0.26436 0.27412 Alpha virt. eigenvalues -- 0.28085 0.30734 0.31565 0.31918 0.33444 Alpha virt. eigenvalues -- 0.35119 0.35807 0.37176 0.37746 0.39062 Alpha virt. eigenvalues -- 0.39865 0.42321 0.42752 0.43711 0.44858 Alpha virt. eigenvalues -- 0.45823 0.48404 0.48681 0.50522 0.51636 Alpha virt. eigenvalues -- 0.52382 0.52819 0.53597 0.56697 0.56924 Alpha virt. eigenvalues -- 0.58049 0.59649 0.62012 0.62046 0.63334 Alpha virt. eigenvalues -- 0.63829 0.67064 0.68297 0.68721 0.70264 Alpha virt. eigenvalues -- 0.71930 0.72766 0.72846 0.75613 0.76133 Alpha virt. eigenvalues -- 0.77358 0.80286 0.80604 0.81456 0.83104 Alpha virt. eigenvalues -- 0.83552 0.85047 0.86299 0.89726 0.97068 Alpha virt. eigenvalues -- 0.98758 1.04850 1.07435 1.07810 1.08955 Alpha virt. eigenvalues -- 1.11227 1.13136 1.13205 1.16366 1.20362 Alpha virt. eigenvalues -- 1.20507 1.22926 1.24006 1.28522 1.28528 Alpha virt. eigenvalues -- 1.29543 1.29807 1.30825 1.33581 1.37999 Alpha virt. eigenvalues -- 1.41350 1.45023 1.48177 1.52004 1.52269 Alpha virt. eigenvalues -- 1.55568 1.63143 1.66414 1.67868 1.71377 Alpha virt. eigenvalues -- 1.75374 1.79663 1.80809 1.83785 1.84713 Alpha virt. eigenvalues -- 1.86200 1.88174 1.93145 1.94988 1.97252 Alpha virt. eigenvalues -- 1.98576 2.01130 2.03364 2.08165 2.10056 Alpha virt. eigenvalues -- 2.15362 2.17176 2.18839 2.30337 2.30567 Alpha virt. eigenvalues -- 2.33489 2.40336 2.44959 2.55980 2.60989 Alpha virt. eigenvalues -- 2.61492 2.63836 2.68091 2.70912 2.72258 Alpha virt. eigenvalues -- 2.74151 2.80774 2.83234 2.85376 2.87911 Alpha virt. eigenvalues -- 2.91451 2.93040 2.97098 2.99779 3.07303 Alpha virt. eigenvalues -- 3.09489 3.11575 3.13262 3.15762 3.21475 Alpha virt. eigenvalues -- 3.24884 3.27984 3.31916 3.33480 3.33939 Alpha virt. eigenvalues -- 3.36706 3.39060 3.40294 3.45770 3.46273 Alpha virt. eigenvalues -- 3.49119 3.51235 3.53729 3.55256 3.55633 Alpha virt. eigenvalues -- 3.58791 3.63375 3.66357 3.68377 3.70342 Alpha virt. eigenvalues -- 3.71904 3.72713 3.73535 3.80815 3.83335 Alpha virt. eigenvalues -- 3.87122 3.88310 3.90865 3.94794 4.09324 Alpha virt. eigenvalues -- 4.25953 4.45688 4.47590 4.57811 4.79979 Alpha virt. eigenvalues -- 5.04178 5.06395 5.38349 6.04026 6.21603 Alpha virt. eigenvalues -- 6.21773 6.30459 6.30903 6.35839 6.80456 Alpha virt. eigenvalues -- 6.83603 6.87576 7.02795 7.23301 7.26672 Alpha virt. eigenvalues -- 7.56691 7.58584 7.73002 23.65122 23.86698 Alpha virt. eigenvalues -- 23.87179 24.00735 24.06515 24.25962 48.05218 Alpha virt. eigenvalues -- 50.04632 289.77453 289.79293 289.966371020.87744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251900 0.044472 0.190760 -0.369829 0.190760 0.044472 2 C 0.044472 5.413387 0.228305 0.265167 -0.216927 0.224510 3 C 0.190760 0.228305 5.609816 0.046340 -0.239656 -0.216927 4 C -0.369829 0.265167 0.046340 5.275539 0.046340 0.265167 5 C 0.190760 -0.216927 -0.239656 0.046340 5.609816 0.228305 6 C 0.044472 0.224510 -0.216927 0.265167 0.228305 5.413387 7 H -0.049963 0.015305 -0.011156 0.008072 -0.018947 0.400670 8 H 0.020570 -0.011038 0.028649 -0.063379 0.435237 -0.068018 9 O 0.012583 -0.042333 -0.098593 0.440097 -0.098593 -0.042333 10 H 0.020570 -0.068018 0.435237 -0.063379 0.028649 -0.011038 11 H -0.049963 0.400670 -0.018947 0.008072 -0.011156 0.015305 12 Br 0.156018 -0.014966 0.013014 0.012981 0.013014 -0.014966 13 H 0.417969 -0.030062 -0.007109 0.006149 -0.007109 -0.030062 7 8 9 10 11 12 1 C -0.049963 0.020570 0.012583 0.020570 -0.049963 0.156018 2 C 0.015305 -0.011038 -0.042333 -0.068018 0.400670 -0.014966 3 C -0.011156 0.028649 -0.098593 0.435237 -0.018947 0.013014 4 C 0.008072 -0.063379 0.440097 -0.063379 0.008072 0.012981 5 C -0.018947 0.435237 -0.098593 0.028649 -0.011156 0.013014 6 C 0.400670 -0.068018 -0.042333 -0.011038 0.015305 -0.014966 7 H 0.556241 -0.008411 -0.000653 0.000098 -0.000352 -0.003176 8 H -0.008411 0.546141 0.009590 -0.000368 0.000098 -0.000301 9 O -0.000653 0.009590 8.267078 0.009590 -0.000653 -0.000169 10 H 0.000098 -0.000368 0.009590 0.546141 -0.008411 -0.000301 11 H -0.000352 0.000098 -0.000653 -0.008411 0.556241 -0.003176 12 Br -0.003176 -0.000301 -0.000169 -0.000301 -0.003176 34.967259 13 H -0.005040 -0.000308 0.000135 -0.000308 -0.005040 -0.060667 13 1 C 0.417969 2 C -0.030062 3 C -0.007109 4 C 0.006149 5 C -0.007109 6 C -0.030062 7 H -0.005040 8 H -0.000308 9 O 0.000135 10 H -0.000308 11 H -0.005040 12 Br -0.060667 13 H 0.564777 Mulliken charges: 1 1 C 0.119682 2 C -0.208470 3 C 0.040267 4 C 0.122663 5 C 0.040267 6 C -0.208470 7 H 0.117310 8 H 0.111537 9 O -0.455747 10 H 0.111537 11 H 0.117310 12 Br -0.064563 13 H 0.156674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276356 2 C -0.091160 3 C 0.151805 4 C 0.122663 5 C 0.151805 6 C -0.091160 9 O -0.455747 12 Br -0.064563 Electronic spatial extent (au): = 1564.8368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4041 Y= -2.7723 Z= 0.0000 Tot= 3.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4393 YY= -75.7493 ZZ= -53.1009 XY= 3.7880 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3238 YY= -12.9861 ZZ= 9.6623 XY= 3.7880 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9180 YYY= -113.4958 ZZZ= -0.0000 XYY= 19.9827 XXY= -22.4282 XXZ= 0.0000 XZZ= 4.9164 YZZ= -9.2618 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.4253 YYYY= -1514.8097 ZZZZ= -302.5491 XXXY= 190.7138 XXXZ= 0.0000 YYYX= 234.1891 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -245.7949 XXZZ= -110.0301 YYZZ= -246.2254 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 61.9801 N-N= 5.270761688361D+02 E-N=-7.922220357197D+03 KE= 2.877036390835D+03 Symmetry A' KE= 2.415399397827D+03 Symmetry A" KE= 4.616369930075D+02 B after Tr= -0.037126 -0.023596 -0.023914 Rot= 0.999994 0.001914 -0.000008 -0.002963 Ang= 0.40 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 H,6,B6,5,A5,4,D4,0 H,5,B7,6,A6,1,D5,0 O,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,3,A9,4,D8,0 Br,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.48273058 B2=1.33594345 B3=1.47709478 B4=1.47709478 B5=1.33594345 B6=1.08378108 B7=1.0833409 B8=1.22131156 B9=1.0833409 B10=1.08378108 B11=2.03767254 B12=1.08968158 A1=122.0029186 A2=121.77802397 A3=116.5106253 A4=121.77802397 A5=121.18336659 A6=121.88250345 A7=121.74437614 A8=116.33877722 A9=121.18336659 A10=108.06953804 A11=111.61237807 D1=-0.32626958 D2=0.43534607 D3=-0.43534607 D4=179.82811808 D5=-179.35920209 D6=179.84697337 D7=-179.26663973 D8=-179.82811808 D9=121.60788939 D10=-129.09622941 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1O1\ESSELMAN\15-F eb-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H5OBr para-bromination a renium phenoxide Cs\\0,1\C,0.0092650849,0.0145829908,0.0059438381\C,-0 .0120491665,0.0078909166,1.4885061151\C,1.1105250554,-0.0048334111,2.2 126677695\C,2.4447708836,-0.0201836338,1.5791368413\C,2.4735798608,-0. 0106932173,0.1023535224\C,1.3518678227,0.0020274038,-0.6231429857\H,1. 3842676576,0.0116905078,-1.7063965642\H,3.4536433682,-0.0095656178,-0. 3592759305\O,3.4705993321,-0.034585332,2.2417608033\H,1.0927926307,0.0 005837378,3.2958499875\H,-0.9861076079,0.0218808096,1.963475457\Br,-1. 0105575877,-1.6237550564,-0.6482117469\H,-0.6171850472,0.8079663543,-0 .4008841672\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2881.0771548\RMSD =7.414e-09\RMSF=8.332e-06\Dipole=-0.9110214,0.5627807,-0.5899926\Quadr upole=-4.7407914,2.5237554,2.2170361,-2.2741603,-7.6957034,-1.4559438\ PG=CS [SG(C2H1Br1O1),X(C4H4)]\\@ The archive entry for this job was punched. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 16 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 16 minutes 33.6 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 12:18:52 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-1704971/225132/Gau-2189414.chk" --------------------------------------------- C6H5OBr para-bromination arenium phenoxide Cs --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0092650849,0.0145829908,0.0059438381 C,0,-0.0120491665,0.0078909166,1.4885061151 C,0,1.1105250554,-0.0048334111,2.2126677695 C,0,2.4447708836,-0.0201836338,1.5791368413 C,0,2.4735798608,-0.0106932173,0.1023535224 C,0,1.3518678227,0.0020274038,-0.6231429857 H,0,1.3842676576,0.0116905078,-1.7063965642 H,0,3.4536433682,-0.0095656178,-0.3592759305 O,0,3.4705993321,-0.034585332,2.2417608033 H,0,1.0927926307,0.0005837378,3.2958499875 H,0,-0.9861076079,0.0218808096,1.963475457 Br,0,-1.0105575877,-1.6237550564,-0.6482117469 H,0,-0.6171850472,0.8079663543,-0.4008841672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4827 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4827 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.0377 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3359 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0838 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4771 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4771 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.2213 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3359 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.9257 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 108.0695 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.6124 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 108.0695 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 111.6124 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 100.2428 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0029 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 116.812 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.1834 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.778 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.8825 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 116.3388 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.5106 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 121.7444 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 121.7444 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.778 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 116.3388 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.8825 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.0029 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.812 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.1834 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1833 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.7058 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 121.6079 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -58.8696 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -129.0962 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 50.4263 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1833 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -179.7058 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -121.6079 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 58.8696 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,5) 129.0962 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -50.4263 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.3263 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 179.3592 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -179.8281 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) -0.1426 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.4353 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -179.847 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) -179.2666 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 0.451 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.4353 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 179.2666 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 179.847 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -0.451 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.3263 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.8281 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -179.3592 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.1426 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 0.009265 0.014583 0.005944 2 6 0 -0.012049 0.007891 1.488506 3 6 0 1.110525 -0.004833 2.212668 4 6 0 2.444771 -0.020184 1.579137 5 6 0 2.473580 -0.010693 0.102354 6 6 0 1.351868 0.002027 -0.623143 7 1 0 1.384268 0.011691 -1.706397 8 1 0 3.453643 -0.009566 -0.359276 9 8 0 3.470599 -0.034585 2.241761 10 1 0 1.092793 0.000584 3.295850 11 1 0 -0.986108 0.021881 1.963475 12 35 0 -1.010558 -1.623755 -0.648212 13 1 0 -0.617185 0.807966 -0.400884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482731 0.000000 3 C 2.466329 1.335943 0.000000 4 C 2.899626 2.458651 1.477095 0.000000 5 C 2.466329 2.846070 2.512246 1.477095 0.000000 6 C 1.482731 2.513835 2.846070 2.458651 1.335943 7 H 2.196076 3.486706 3.928648 3.452595 2.111558 8 H 3.463771 3.927547 3.479241 2.185264 1.083341 9 O 4.120938 3.563431 2.360441 1.221312 2.360441 10 H 3.463771 2.118306 1.083341 2.185264 3.479241 11 H 2.196076 1.083781 2.111558 3.452595 3.928648 12 Br 2.037673 2.867900 3.912101 4.412688 3.912101 13 H 1.089682 2.139183 3.236708 3.739237 3.236708 6 7 8 9 10 6 C 0.000000 7 H 1.083781 0.000000 8 H 2.118306 2.469312 0.000000 9 O 3.563431 4.465744 2.601212 0.000000 10 H 3.927547 5.010744 4.351283 2.601212 0.000000 11 H 3.486706 4.368838 5.010744 4.465744 2.469312 12 Br 2.867900 3.087009 4.755858 5.564007 4.755858 13 H 2.139183 2.518776 4.152317 4.939985 4.152317 11 12 13 11 H 0.000000 12 Br 3.087009 0.000000 13 H 2.518776 2.475718 0.000000 Stoichiometry C6H5BrO Framework group CS[SG(C2HBrO),X(C4H4)] Deg. of freedom 19 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 -0.679864 -0.577425 -0.000000 2 6 0 -0.677731 0.209115 1.256917 3 6 0 -0.677731 1.545058 1.256123 4 6 0 -0.672711 2.322193 -0.000000 5 6 0 -0.677731 1.545058 -1.256123 6 6 0 -0.677731 0.209115 -1.256917 7 1 0 -0.684219 -0.351493 -2.184419 8 1 0 -0.686458 2.117803 -2.175642 9 8 0 -0.669940 3.543501 -0.000000 10 1 0 -0.686458 2.117803 2.175642 11 1 0 -0.684219 -0.351493 2.184419 12 35 0 0.969942 -1.773354 0.000000 13 1 0 -1.466101 -1.331904 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9359637 0.7190783 0.6612299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 165 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 527.0761688361 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.33D-06 NBF= 165 107 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 165 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225132/Gau-2189414.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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07715482 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 272 NBasis= 272 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 272 NOA= 42 NOB= 42 NVA= 230 NVB= 230 **** Warning!!: The largest alpha MO coefficient is 0.13484597D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111 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 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 3.22D-14 3.33D-09 XBig12= 2.23D+02 9.55D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.22D-14 3.33D-09 XBig12= 8.10D+01 1.68D+00. 30 vectors produced by pass 2 Test12= 3.22D-14 3.33D-09 XBig12= 2.81D+00 2.80D-01. 30 vectors produced by pass 3 Test12= 3.22D-14 3.33D-09 XBig12= 3.11D-02 2.69D-02. 30 vectors produced by pass 4 Test12= 3.22D-14 3.33D-09 XBig12= 1.55D-04 1.80D-03. 30 vectors produced by pass 5 Test12= 3.22D-14 3.33D-09 XBig12= 6.22D-07 1.17D-04. 16 vectors produced by pass 6 Test12= 3.22D-14 3.33D-09 XBig12= 1.18D-09 4.57D-06. 3 vectors produced by pass 7 Test12= 3.22D-14 3.33D-09 XBig12= 2.77D-12 1.97D-07. 2 vectors produced by pass 8 Test12= 3.22D-14 3.33D-09 XBig12= 6.20D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 201 with 30 vectors. Isotropic polarizability for W= 0.000000 98.30 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82612 -62.48040 -56.30037 -56.29624 -56.29616 Alpha occ. eigenvalues -- -19.12390 -10.27337 -10.26912 -10.22156 -10.22155 Alpha occ. eigenvalues -- -10.20418 -10.20417 -8.69874 -6.53019 -6.51708 Alpha occ. eigenvalues -- -6.51678 -2.64027 -2.63670 -2.63645 -2.62604 Alpha occ. eigenvalues -- -2.62604 -1.05435 -0.89210 -0.80416 -0.79616 Alpha occ. eigenvalues -- -0.72677 -0.64033 -0.62740 -0.54374 -0.50880 Alpha occ. eigenvalues -- -0.49312 -0.46632 -0.46356 -0.43676 -0.41966 Alpha occ. eigenvalues -- -0.40011 -0.38842 -0.32156 -0.30114 -0.29697 Alpha occ. eigenvalues -- -0.29148 -0.27142 Alpha virt. eigenvalues -- -0.11100 -0.03669 -0.03169 -0.00392 0.01299 Alpha virt. eigenvalues -- 0.02121 0.02895 0.03483 0.04488 0.05703 Alpha virt. eigenvalues -- 0.05926 0.06520 0.07107 0.07559 0.08505 Alpha virt. eigenvalues -- 0.08763 0.09840 0.11119 0.11936 0.12152 Alpha virt. eigenvalues -- 0.13029 0.13218 0.14281 0.15342 0.15948 Alpha virt. eigenvalues -- 0.16767 0.17200 0.18005 0.18352 0.19254 Alpha virt. eigenvalues -- 0.19664 0.19973 0.20496 0.21082 0.22386 Alpha virt. eigenvalues -- 0.23762 0.25188 0.25600 0.26436 0.27412 Alpha virt. eigenvalues -- 0.28085 0.30734 0.31565 0.31918 0.33444 Alpha virt. eigenvalues -- 0.35119 0.35807 0.37176 0.37746 0.39062 Alpha virt. eigenvalues -- 0.39865 0.42321 0.42752 0.43711 0.44858 Alpha virt. eigenvalues -- 0.45823 0.48404 0.48681 0.50522 0.51636 Alpha virt. eigenvalues -- 0.52382 0.52819 0.53597 0.56697 0.56924 Alpha virt. eigenvalues -- 0.58049 0.59649 0.62012 0.62046 0.63334 Alpha virt. eigenvalues -- 0.63829 0.67064 0.68297 0.68721 0.70264 Alpha virt. eigenvalues -- 0.71930 0.72766 0.72846 0.75613 0.76133 Alpha virt. eigenvalues -- 0.77358 0.80286 0.80604 0.81456 0.83104 Alpha virt. eigenvalues -- 0.83552 0.85047 0.86299 0.89726 0.97068 Alpha virt. eigenvalues -- 0.98758 1.04850 1.07435 1.07810 1.08955 Alpha virt. eigenvalues -- 1.11227 1.13136 1.13205 1.16366 1.20362 Alpha virt. eigenvalues -- 1.20507 1.22926 1.24006 1.28522 1.28528 Alpha virt. eigenvalues -- 1.29543 1.29807 1.30825 1.33581 1.37999 Alpha virt. eigenvalues -- 1.41350 1.45023 1.48177 1.52004 1.52269 Alpha virt. eigenvalues -- 1.55568 1.63143 1.66414 1.67868 1.71377 Alpha virt. eigenvalues -- 1.75374 1.79663 1.80809 1.83785 1.84713 Alpha virt. eigenvalues -- 1.86200 1.88174 1.93145 1.94988 1.97252 Alpha virt. eigenvalues -- 1.98576 2.01130 2.03364 2.08165 2.10056 Alpha virt. eigenvalues -- 2.15362 2.17176 2.18839 2.30337 2.30567 Alpha virt. eigenvalues -- 2.33489 2.40336 2.44959 2.55980 2.60989 Alpha virt. eigenvalues -- 2.61492 2.63836 2.68091 2.70912 2.72258 Alpha virt. eigenvalues -- 2.74151 2.80774 2.83234 2.85376 2.87911 Alpha virt. eigenvalues -- 2.91451 2.93040 2.97098 2.99779 3.07303 Alpha virt. eigenvalues -- 3.09489 3.11575 3.13262 3.15762 3.21475 Alpha virt. eigenvalues -- 3.24884 3.27984 3.31916 3.33480 3.33939 Alpha virt. eigenvalues -- 3.36706 3.39060 3.40294 3.45770 3.46273 Alpha virt. eigenvalues -- 3.49119 3.51235 3.53729 3.55256 3.55633 Alpha virt. eigenvalues -- 3.58791 3.63375 3.66357 3.68377 3.70342 Alpha virt. eigenvalues -- 3.71904 3.72713 3.73535 3.80815 3.83335 Alpha virt. eigenvalues -- 3.87122 3.88310 3.90865 3.94795 4.09324 Alpha virt. eigenvalues -- 4.25953 4.45688 4.47590 4.57812 4.79979 Alpha virt. eigenvalues -- 5.04178 5.06395 5.38349 6.04026 6.21602 Alpha virt. eigenvalues -- 6.21773 6.30459 6.30903 6.35839 6.80456 Alpha virt. eigenvalues -- 6.83603 6.87576 7.02795 7.23301 7.26672 Alpha virt. eigenvalues -- 7.56691 7.58584 7.73002 23.65122 23.86698 Alpha virt. eigenvalues -- 23.87179 24.00735 24.06515 24.25962 48.05218 Alpha virt. eigenvalues -- 50.04632 289.77453 289.79293 289.966371020.87744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251898 0.044472 0.190759 -0.369829 0.190759 0.044472 2 C 0.044472 5.413387 0.228305 0.265166 -0.216927 0.224509 3 C 0.190759 0.228305 5.609817 0.046340 -0.239657 -0.216927 4 C -0.369829 0.265166 0.046340 5.275539 0.046340 0.265166 5 C 0.190759 -0.216927 -0.239657 0.046340 5.609817 0.228305 6 C 0.044472 0.224509 -0.216927 0.265166 0.228305 5.413387 7 H -0.049963 0.015305 -0.011156 0.008072 -0.018947 0.400670 8 H 0.020570 -0.011038 0.028649 -0.063379 0.435237 -0.068018 9 O 0.012583 -0.042333 -0.098593 0.440097 -0.098593 -0.042333 10 H 0.020570 -0.068018 0.435237 -0.063379 0.028649 -0.011038 11 H -0.049963 0.400670 -0.018947 0.008072 -0.011156 0.015305 12 Br 0.156018 -0.014966 0.013014 0.012981 0.013014 -0.014966 13 H 0.417969 -0.030062 -0.007109 0.006149 -0.007109 -0.030062 7 8 9 10 11 12 1 C -0.049963 0.020570 0.012583 0.020570 -0.049963 0.156018 2 C 0.015305 -0.011038 -0.042333 -0.068018 0.400670 -0.014966 3 C -0.011156 0.028649 -0.098593 0.435237 -0.018947 0.013014 4 C 0.008072 -0.063379 0.440097 -0.063379 0.008072 0.012981 5 C -0.018947 0.435237 -0.098593 0.028649 -0.011156 0.013014 6 C 0.400670 -0.068018 -0.042333 -0.011038 0.015305 -0.014966 7 H 0.556241 -0.008411 -0.000653 0.000098 -0.000352 -0.003176 8 H -0.008411 0.546141 0.009590 -0.000368 0.000098 -0.000301 9 O -0.000653 0.009590 8.267077 0.009590 -0.000653 -0.000169 10 H 0.000098 -0.000368 0.009590 0.546141 -0.008411 -0.000301 11 H -0.000352 0.000098 -0.000653 -0.008411 0.556241 -0.003176 12 Br -0.003176 -0.000301 -0.000169 -0.000301 -0.003176 34.967260 13 H -0.005040 -0.000308 0.000135 -0.000308 -0.005040 -0.060667 13 1 C 0.417969 2 C -0.030062 3 C -0.007109 4 C 0.006149 5 C -0.007109 6 C -0.030062 7 H -0.005040 8 H -0.000308 9 O 0.000135 10 H -0.000308 11 H -0.005040 12 Br -0.060667 13 H 0.564777 Mulliken charges: 1 1 C 0.119683 2 C -0.208470 3 C 0.040268 4 C 0.122663 5 C 0.040268 6 C -0.208470 7 H 0.117310 8 H 0.111537 9 O -0.455746 10 H 0.111537 11 H 0.117310 12 Br -0.064564 13 H 0.156674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276357 2 C -0.091160 3 C 0.151805 4 C 0.122663 5 C 0.151805 6 C -0.091160 9 O -0.455746 12 Br -0.064564 APT charges: 1 1 C 0.374843 2 C 0.013062 3 C -0.176785 4 C 0.852237 5 C -0.176785 6 C 0.013062 7 H 0.045509 8 H 0.055653 9 O -0.758400 10 H 0.055653 11 H 0.045509 12 Br -0.340526 13 H -0.003033 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.371811 2 C 0.058571 3 C -0.121132 4 C 0.852237 5 C -0.121132 6 C 0.058571 9 O -0.758400 12 Br -0.340526 Electronic spatial extent (au): = 1564.8368 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4041 Y= -2.7722 Z= -0.0000 Tot= 3.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4393 YY= -75.7493 ZZ= -53.1009 XY= 3.7880 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3238 YY= -12.9861 ZZ= 9.6623 XY= 3.7880 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9180 YYY= -113.4957 ZZZ= -0.0000 XYY= 19.9827 XXY= -22.4282 XXZ= 0.0000 XZZ= 4.9164 YZZ= -9.2618 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.4253 YYYY= -1514.8096 ZZZZ= -302.5492 XXXY= 190.7138 XXXZ= 0.0000 YYYX= 234.1890 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -245.7950 XXZZ= -110.0301 YYZZ= -246.2254 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 61.9801 N-N= 5.270761688361D+02 E-N=-7.922220363979D+03 KE= 2.877036392630D+03 Symmetry A' KE= 2.415399399327D+03 Symmetry A" KE= 4.616369933029D+02 Exact polarizability: 70.899 -19.377 141.265 -0.000 0.000 82.740 Approx polarizability: 116.107 -29.424 252.149 -0.000 -0.000 119.398 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 --- -6.5407 -3.3505 0.0118 0.0140 0.0147 2.0289 Low frequencies --- 61.5664 180.4519 186.1387 Diagonal vibrational polarizability: 37.1784960 10.0647856 4.8421824 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 -- 61.5664 180.4519 186.1386 Red. masses -- 10.1474 7.3180 4.8966 Frc consts -- 0.0227 0.1404 0.1000 IR Inten -- 4.0273 5.9895 2.8125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.13 0.00 -0.13 -0.08 0.00 -0.00 -0.00 -0.23 2 6 -0.25 -0.13 0.00 0.02 -0.10 0.01 0.09 -0.09 -0.18 3 6 -0.11 -0.13 0.00 0.33 -0.10 0.01 0.23 -0.10 -0.06 4 6 0.11 -0.14 0.00 0.17 -0.12 -0.00 0.00 -0.00 0.01 5 6 -0.11 -0.13 -0.00 0.33 -0.10 -0.01 -0.23 0.10 -0.06 6 6 -0.25 -0.13 -0.00 0.02 -0.10 -0.01 -0.09 0.09 -0.18 7 1 -0.36 -0.13 0.00 -0.04 -0.11 0.00 -0.17 0.17 -0.23 8 1 -0.11 -0.13 0.00 0.50 -0.09 -0.00 -0.42 0.17 -0.01 9 8 0.48 -0.14 -0.00 -0.26 -0.12 -0.00 -0.00 -0.00 0.12 10 1 -0.11 -0.13 -0.00 0.50 -0.09 0.00 0.42 -0.17 -0.01 11 1 -0.36 -0.13 -0.00 -0.04 -0.11 -0.00 0.17 -0.17 -0.23 12 35 0.04 0.16 -0.00 -0.07 0.12 -0.00 -0.00 0.00 0.09 13 1 -0.06 -0.25 0.00 -0.14 -0.07 0.00 -0.00 -0.00 -0.26 4 5 6 A' A" A" Frequencies -- 305.3707 397.3065 456.9399 Red. masses -- 5.6719 3.2477 5.4039 Frc consts -- 0.3116 0.3021 0.6648 IR Inten -- 8.1506 0.8823 10.3307 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.14 2 6 0.27 -0.06 0.03 0.23 -0.00 -0.04 -0.05 0.05 0.07 3 6 -0.11 -0.07 0.02 -0.20 -0.01 -0.05 0.04 0.02 -0.25 4 6 -0.14 -0.11 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.21 5 6 -0.11 -0.07 -0.02 0.20 0.01 -0.05 -0.04 -0.02 -0.25 6 6 0.27 -0.06 -0.03 -0.23 0.00 -0.04 0.05 -0.05 0.07 7 1 0.55 -0.09 -0.01 -0.55 0.01 -0.05 0.16 -0.23 0.17 8 1 -0.12 -0.04 -0.00 0.29 0.01 -0.05 -0.04 -0.25 -0.39 9 8 0.11 -0.11 0.00 0.00 0.00 0.08 0.00 0.00 0.37 10 1 -0.12 -0.04 0.00 -0.29 -0.01 -0.05 0.04 0.25 -0.39 11 1 0.55 -0.09 0.01 0.55 -0.01 -0.05 -0.16 0.23 0.17 12 35 -0.10 0.08 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 13 1 0.05 0.15 0.00 0.00 -0.00 0.17 -0.00 0.00 0.10 7 8 9 A' A' A" Frequencies -- 506.3570 537.8820 581.3435 Red. masses -- 2.6968 5.2138 7.1915 Frc consts -- 0.4074 0.8888 1.4320 IR Inten -- 2.6552 29.7097 0.4569 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 0.00 -0.25 0.28 -0.00 0.00 -0.00 -0.13 2 6 -0.04 0.03 0.07 0.00 0.09 0.14 -0.02 0.30 -0.22 3 6 -0.01 0.02 0.07 0.01 0.06 0.13 0.01 0.29 0.11 4 6 0.18 -0.10 -0.00 -0.15 -0.20 0.00 0.00 0.00 0.15 5 6 -0.01 0.02 -0.07 0.01 0.06 -0.13 -0.01 -0.29 0.11 6 6 -0.04 0.03 -0.07 0.00 0.09 -0.14 0.02 -0.30 -0.22 7 1 -0.45 -0.03 -0.02 0.30 -0.04 -0.06 0.10 -0.23 -0.27 8 1 -0.42 0.11 -0.00 0.36 0.26 -0.01 0.00 -0.19 0.17 9 8 -0.06 -0.12 0.00 0.04 -0.22 -0.00 -0.00 -0.00 0.18 10 1 -0.42 0.11 0.00 0.36 0.26 0.01 -0.00 0.19 0.17 11 1 -0.45 -0.03 0.02 0.30 -0.04 0.06 -0.10 0.23 -0.27 12 35 -0.01 0.00 0.00 0.04 -0.02 -0.00 -0.00 0.00 -0.01 13 1 0.19 0.15 0.00 -0.17 0.20 0.00 -0.00 -0.00 0.21 10 11 12 A' A' A" Frequencies -- 759.3300 769.5192 771.7556 Red. masses -- 3.3300 5.7292 1.2554 Frc consts -- 1.1312 1.9988 0.4405 IR Inten -- 36.2392 2.6990 0.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.06 0.00 0.02 0.04 0.00 -0.00 0.00 0.01 2 6 -0.16 0.03 0.02 -0.01 -0.14 0.23 0.08 -0.01 -0.02 3 6 0.08 0.03 0.00 0.01 -0.09 0.27 0.06 -0.01 -0.00 4 6 -0.23 -0.02 0.00 -0.02 0.20 0.00 0.00 -0.00 0.01 5 6 0.08 0.03 -0.00 0.01 -0.09 -0.27 -0.06 0.01 -0.00 6 6 -0.16 0.03 -0.02 -0.01 -0.14 -0.23 -0.08 0.01 -0.02 7 1 0.04 0.07 -0.04 0.01 -0.37 -0.11 0.47 0.01 -0.02 8 1 0.53 0.07 0.02 0.04 -0.17 -0.34 0.50 0.04 0.01 9 8 0.05 -0.03 0.00 0.01 0.24 -0.00 -0.00 -0.00 -0.00 10 1 0.53 0.07 -0.02 0.04 -0.17 0.34 -0.50 -0.04 0.01 11 1 0.04 0.07 0.04 0.01 -0.37 0.11 -0.47 -0.01 -0.02 12 35 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.41 -0.19 0.00 0.06 -0.00 0.00 -0.00 0.00 0.19 13 14 15 A' A' A' Frequencies -- 872.0094 905.9291 971.3604 Red. masses -- 2.6276 2.5299 4.7674 Frc consts -- 1.1772 1.2233 2.6503 IR Inten -- 52.0842 20.1054 1.2805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.18 0.00 0.06 0.24 0.00 -0.02 -0.22 0.00 2 6 -0.04 0.03 0.10 -0.06 -0.03 -0.13 0.02 0.09 -0.21 3 6 -0.11 0.05 0.01 -0.07 -0.06 0.00 0.00 0.10 0.28 4 6 0.24 -0.01 -0.00 0.13 0.01 0.00 0.00 -0.02 -0.00 5 6 -0.11 0.05 -0.01 -0.07 -0.06 -0.00 0.00 0.10 -0.28 6 6 -0.04 0.03 -0.10 -0.06 -0.03 0.13 0.02 0.09 0.21 7 1 0.48 0.16 -0.18 0.32 -0.22 0.25 0.00 -0.01 0.27 8 1 0.29 0.18 0.06 0.36 -0.22 -0.10 -0.08 -0.17 -0.45 9 8 -0.05 -0.01 -0.00 -0.03 0.01 0.00 0.00 -0.08 -0.00 10 1 0.29 0.18 -0.06 0.36 -0.22 0.10 -0.08 -0.17 0.45 11 1 0.48 0.16 0.18 0.32 -0.22 -0.25 0.00 -0.01 -0.27 12 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.03 -0.20 0.00 0.23 0.07 0.00 -0.09 -0.14 0.00 16 17 18 A" A' A" Frequencies -- 1011.9080 1021.1625 1050.3347 Red. masses -- 1.2762 1.2521 1.9316 Frc consts -- 0.7700 0.7693 1.2555 IR Inten -- 0.7173 2.7617 10.7926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.19 2 6 -0.07 0.00 0.02 -0.07 -0.00 -0.00 -0.06 0.01 -0.10 3 6 0.08 0.01 0.01 0.08 -0.00 -0.00 0.02 -0.06 -0.06 4 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.08 5 6 -0.08 -0.01 0.01 0.08 -0.00 0.00 -0.02 0.06 -0.06 6 6 0.07 -0.00 0.02 -0.07 -0.00 0.00 0.06 -0.01 -0.10 7 1 -0.46 0.02 0.01 0.49 -0.01 0.00 -0.19 -0.20 0.01 8 1 0.50 -0.07 -0.03 -0.48 -0.00 0.01 0.05 0.43 0.17 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 10 1 -0.50 0.07 -0.03 -0.48 -0.00 -0.01 -0.05 -0.43 0.17 11 1 0.46 -0.02 0.01 0.49 -0.01 -0.00 0.19 0.20 0.01 12 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.19 0.10 -0.10 -0.00 -0.00 0.00 0.57 19 20 21 A' A" A' Frequencies -- 1124.4556 1164.4398 1199.1725 Red. masses -- 1.1119 1.1854 1.1003 Frc consts -- 0.8283 0.9470 0.9323 IR Inten -- 22.5624 7.4076 11.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.00 0.00 -0.00 0.04 0.01 -0.03 -0.00 2 6 -0.04 0.00 0.00 -0.03 -0.02 -0.02 -0.00 -0.04 -0.02 3 6 0.01 -0.01 -0.00 0.00 -0.00 0.04 0.00 0.03 0.01 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.00 -0.01 0.00 5 6 0.01 -0.01 0.00 -0.00 0.00 0.04 0.00 0.03 -0.01 6 6 -0.04 0.00 -0.00 0.03 0.02 -0.02 -0.00 -0.04 0.02 7 1 0.09 0.02 -0.01 -0.05 0.43 -0.27 0.01 -0.40 0.24 8 1 0.02 -0.06 -0.03 -0.03 -0.21 -0.09 0.00 0.47 0.25 9 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.03 -0.00 10 1 0.02 -0.06 0.03 0.03 0.21 -0.09 0.00 0.47 -0.25 11 1 0.09 0.02 0.01 0.05 -0.43 -0.27 0.01 -0.40 -0.24 12 35 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.68 0.71 -0.00 -0.00 0.00 0.59 -0.08 0.05 -0.00 22 23 24 A" A" A" Frequencies -- 1276.1868 1370.0056 1415.9091 Red. masses -- 1.9645 1.7853 2.2272 Frc consts -- 1.8851 1.9743 2.6307 IR Inten -- 26.0449 0.5403 12.1284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 0.00 0.00 0.23 -0.00 0.00 -0.09 2 6 -0.01 -0.04 -0.01 0.02 -0.01 -0.06 -0.00 0.05 0.12 3 6 0.00 -0.02 -0.06 -0.00 0.03 -0.02 0.00 0.07 -0.14 4 6 -0.00 0.00 0.27 -0.00 -0.00 0.06 0.00 0.00 0.14 5 6 -0.00 0.02 -0.06 0.00 -0.03 -0.02 -0.00 -0.07 -0.14 6 6 0.01 0.04 -0.01 -0.02 0.01 -0.06 0.00 -0.05 0.12 7 1 -0.02 -0.10 0.07 0.02 0.29 -0.24 0.00 0.49 -0.20 8 1 -0.01 -0.50 -0.39 0.02 -0.09 -0.06 -0.00 0.38 0.13 9 8 0.00 -0.00 -0.04 0.00 0.00 -0.01 -0.00 0.00 -0.01 10 1 0.01 0.50 -0.39 -0.02 0.09 -0.06 0.00 -0.38 0.13 11 1 0.02 0.10 0.07 -0.02 -0.29 -0.24 -0.00 -0.49 -0.20 12 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 0.27 -0.00 -0.00 -0.79 -0.00 0.00 0.11 25 26 27 A' A" A' Frequencies -- 1419.2235 1644.1984 1683.2051 Red. masses -- 1.5177 6.8590 7.4668 Frc consts -- 1.8011 10.9250 12.4641 IR Inten -- 4.5482 5.9046 25.5039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.00 -0.02 -0.02 -0.09 -0.00 2 6 -0.00 -0.05 -0.08 0.01 0.37 0.05 0.00 0.35 0.05 3 6 -0.00 -0.08 0.08 -0.00 -0.36 0.04 0.00 -0.30 0.03 4 6 0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.26 0.00 5 6 -0.00 -0.08 -0.08 0.00 0.36 0.04 0.00 -0.30 -0.03 6 6 -0.00 -0.05 0.08 -0.01 -0.37 0.05 0.00 0.35 -0.05 7 1 0.01 0.49 -0.24 0.01 0.13 -0.30 -0.01 -0.21 0.34 8 1 0.00 0.37 0.20 0.01 -0.09 -0.28 -0.01 -0.00 0.22 9 8 0.00 0.05 0.00 -0.00 0.00 -0.02 0.00 0.23 -0.00 10 1 0.00 0.37 -0.20 -0.01 0.09 -0.28 -0.01 -0.00 -0.22 11 1 0.01 0.49 0.24 -0.01 -0.13 -0.30 -0.01 -0.21 -0.34 12 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.01 0.05 -0.00 -0.00 -0.00 -0.29 0.04 -0.13 0.00 28 29 30 A' A' A" Frequencies -- 1718.4853 3088.6597 3170.0793 Red. masses -- 8.7582 1.0844 1.0871 Frc consts -- 15.2390 6.0950 6.4364 IR Inten -- 315.2614 1.5744 0.8812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 2 6 0.00 0.16 0.02 -0.00 0.00 -0.00 0.00 0.03 -0.05 3 6 0.00 -0.22 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.02 4 6 0.00 0.61 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.22 -0.03 -0.00 0.00 0.00 0.00 -0.01 0.02 6 6 0.00 0.16 -0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.05 7 1 -0.00 -0.08 0.14 0.00 -0.03 -0.04 0.00 0.32 0.54 8 1 0.00 0.27 0.27 -0.00 -0.00 0.00 -0.00 0.17 -0.27 9 8 -0.00 -0.36 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.27 -0.27 -0.00 -0.00 -0.00 0.00 -0.17 -0.27 11 1 -0.00 -0.08 -0.14 0.00 -0.03 0.04 -0.00 -0.32 0.54 12 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.03 -0.06 -0.00 0.70 0.71 -0.00 -0.00 -0.00 -0.00 31 32 33 A' A" A' Frequencies -- 3170.7158 3190.0909 3191.9313 Red. masses -- 1.0878 1.0963 1.0976 Frc consts -- 6.4435 6.5731 6.5884 IR Inten -- 1.4659 5.0476 0.3203 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 -0.03 0.05 0.00 0.02 -0.02 -0.00 -0.02 0.03 3 6 0.00 -0.01 -0.03 0.00 -0.03 -0.05 -0.00 0.03 0.05 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.01 0.03 -0.00 0.03 -0.05 -0.00 0.03 -0.05 6 6 -0.00 -0.03 -0.05 -0.00 -0.02 -0.02 -0.00 -0.02 -0.03 7 1 0.00 0.32 0.53 0.00 0.17 0.27 0.00 0.18 0.29 8 1 -0.00 0.18 -0.29 0.01 -0.33 0.53 0.00 -0.32 0.52 9 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.18 0.29 -0.01 0.33 0.53 0.00 -0.32 -0.52 11 1 0.00 0.32 -0.53 -0.00 -0.17 0.27 0.00 0.18 -0.29 12 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.04 0.04 0.00 0.00 0.00 -0.00 0.02 0.02 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 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 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 171.95238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 458.525880 2509.797951 2729.370347 X -0.363654 0.000000 0.931534 Y 0.931534 0.000000 0.363654 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18890 0.03451 0.03173 Rotational constants (GHZ): 3.93596 0.71908 0.66123 Zero-point vibrational energy 246271.8 (Joules/Mol) 58.86036 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.58 259.63 267.81 439.36 571.64 (Kelvin) 657.43 728.53 773.89 836.42 1092.51 1107.17 1110.38 1254.63 1303.43 1397.57 1455.91 1469.23 1511.20 1617.84 1675.37 1725.34 1836.15 1971.13 2037.18 2041.95 2365.63 2421.76 2472.52 4443.89 4561.04 4561.95 4589.83 4592.48 Zero-point correction= 0.093800 (Hartree/Particle) Thermal correction to Energy= 0.100808 Thermal correction to Enthalpy= 0.101753 Thermal correction to Gibbs Free Energy= 0.060752 Sum of electronic and zero-point Energies= -2880.983355 Sum of electronic and thermal Energies= -2880.976346 Sum of electronic and thermal Enthalpies= -2880.975402 Sum of electronic and thermal Free Energies= -2881.016403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.258 25.514 86.294 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 29.531 Vibrational 61.481 19.552 15.429 Vibration 1 0.597 1.973 4.406 Vibration 2 0.629 1.866 2.324 Vibration 3 0.632 1.859 2.266 Vibration 4 0.696 1.664 1.387 Vibration 5 0.764 1.476 0.973 Vibration 6 0.815 1.346 0.775 Vibration 7 0.862 1.236 0.642 Vibration 8 0.893 1.166 0.570 Vibration 9 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.113819D-27 -27.943784 -64.342940 Total V=0 0.158915D+16 15.201165 35.001977 Vib (Bot) 0.202429D-41 -41.693728 -96.003357 Vib (Bot) 1 0.335352D+01 0.525501 1.210012 Vib (Bot) 2 0.111287D+01 0.046444 0.106941 Vib (Bot) 3 0.107672D+01 0.032101 0.073916 Vib (Bot) 4 0.620877D+00 -0.206994 -0.476622 Vib (Bot) 5 0.449494D+00 -0.347276 -0.799633 Vib (Bot) 6 0.373173D+00 -0.428090 -0.985714 Vib (Bot) 7 0.322743D+00 -0.491143 -1.130899 Vib (Bot) 8 0.295143D+00 -0.529968 -1.220297 Vib (Bot) 9 0.261767D+00 -0.582084 -1.340299 Vib (V=0) 0.282632D+02 1.451221 3.341560 Vib (V=0) 1 0.389059D+01 0.590016 1.358562 Vib (V=0) 2 0.172003D+01 0.235536 0.542342 Vib (V=0) 3 0.168715D+01 0.227153 0.523039 Vib (V=0) 4 0.129718D+01 0.112999 0.260189 Vib (V=0) 5 0.117234D+01 0.069055 0.159004 Vib (V=0) 6 0.112391D+01 0.050730 0.116810 Vib (V=0) 7 0.109512D+01 0.039460 0.090860 Vib (V=0) 8 0.108061D+01 0.033669 0.077527 Vib (V=0) 9 0.106438D+01 0.027096 0.062390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886270D+08 7.947566 18.299947 Rotational 0.634422D+06 5.802378 13.360469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010339 0.000001348 0.000006674 2 6 0.000006365 -0.000000131 -0.000006935 3 6 -0.000022192 0.000005858 0.000009386 4 6 0.000020736 -0.000010128 0.000013422 5 6 -0.000000556 0.000005765 -0.000024111 6 6 -0.000003705 -0.000000088 0.000008654 7 1 -0.000000521 -0.000001775 -0.000000789 8 1 0.000000910 0.000001554 0.000007770 9 8 -0.000014589 -0.000000398 -0.000009422 10 1 0.000007461 0.000001526 -0.000002372 11 1 -0.000000938 -0.000001773 -0.000000144 12 35 -0.000002405 -0.000000797 -0.000001551 13 1 -0.000000904 -0.000000961 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024111 RMS 0.000008353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017364 RMS 0.000003931 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 --- 0.00413 0.00744 0.01405 0.01837 0.01957 Eigenvalues --- 0.01998 0.02243 0.03285 0.04489 0.05677 Eigenvalues --- 0.09139 0.10190 0.10748 0.11486 0.12208 Eigenvalues --- 0.12298 0.12874 0.16006 0.19958 0.20497 Eigenvalues --- 0.21987 0.26319 0.27803 0.31303 0.31477 Eigenvalues --- 0.34171 0.35552 0.35697 0.35832 0.35968 Eigenvalues --- 0.52076 0.59718 0.79248 Angle between quadratic step and forces= 68.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011834 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.99D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80195 -0.00000 0.00000 -0.00002 -0.00002 2.80193 R2 2.80195 -0.00000 0.00000 -0.00002 -0.00002 2.80193 R3 3.85064 0.00000 0.00000 0.00004 0.00004 3.85069 R4 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R5 2.52457 -0.00000 0.00000 -0.00001 -0.00001 2.52456 R6 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R7 2.79130 0.00001 0.00000 0.00004 0.00004 2.79135 R8 2.04722 -0.00000 0.00000 -0.00001 -0.00001 2.04721 R9 2.79130 0.00001 0.00000 0.00004 0.00004 2.79135 R10 2.30794 -0.00002 0.00000 -0.00003 -0.00003 2.30792 R11 2.52457 -0.00000 0.00000 -0.00001 -0.00001 2.52456 R12 2.04722 -0.00000 0.00000 -0.00001 -0.00001 2.04721 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A1 2.02329 0.00001 0.00000 0.00004 0.00004 2.02332 A2 1.88617 -0.00000 0.00000 0.00001 0.00001 1.88618 A3 1.94800 -0.00000 0.00000 -0.00001 -0.00001 1.94799 A4 1.88617 -0.00000 0.00000 0.00001 0.00001 1.88618 A5 1.94800 -0.00000 0.00000 -0.00001 -0.00001 1.94799 A6 1.74957 -0.00000 0.00000 -0.00005 -0.00005 1.74952 A7 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A8 2.03875 -0.00000 0.00000 -0.00001 -0.00001 2.03875 A9 2.11505 0.00000 0.00000 0.00001 0.00001 2.11506 A10 2.12543 -0.00000 0.00000 -0.00003 -0.00003 2.12540 A11 2.12725 0.00001 0.00000 0.00009 0.00009 2.12734 A12 2.03049 -0.00001 0.00000 -0.00006 -0.00006 2.03043 A13 2.03349 0.00000 0.00000 0.00002 0.00002 2.03351 A14 2.12484 -0.00000 0.00000 -0.00001 -0.00001 2.12483 A15 2.12484 -0.00000 0.00000 -0.00001 -0.00001 2.12483 A16 2.12543 -0.00000 0.00000 -0.00003 -0.00003 2.12540 A17 2.03049 -0.00001 0.00000 -0.00006 -0.00006 2.03043 A18 2.12725 0.00001 0.00000 0.00009 0.00009 2.12734 A19 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A20 2.03875 -0.00000 0.00000 -0.00001 -0.00001 2.03875 A21 2.11505 0.00000 0.00000 0.00001 0.00001 2.11506 D1 0.00320 -0.00000 0.00000 -0.00006 -0.00006 0.00313 D2 3.13646 -0.00000 0.00000 -0.00006 -0.00006 3.13640 D3 2.12246 0.00000 0.00000 -0.00002 -0.00002 2.12244 D4 -1.02747 0.00000 0.00000 -0.00002 -0.00002 -1.02749 D5 -2.25315 -0.00000 0.00000 -0.00007 -0.00007 -2.25323 D6 0.88010 -0.00000 0.00000 -0.00007 -0.00007 0.88003 D7 -0.00320 0.00000 0.00000 0.00006 0.00006 -0.00313 D8 -3.13646 0.00000 0.00000 0.00006 0.00006 -3.13640 D9 -2.12246 -0.00000 0.00000 0.00002 0.00002 -2.12244 D10 1.02747 -0.00000 0.00000 0.00002 0.00002 1.02749 D11 2.25315 0.00000 0.00000 0.00007 0.00007 2.25323 D12 -0.88010 0.00000 0.00000 0.00007 0.00007 -0.88003 D13 -0.00569 -0.00000 0.00000 -0.00012 -0.00012 -0.00582 D14 3.13041 -0.00000 0.00000 -0.00003 -0.00003 3.13038 D15 -3.13859 -0.00000 0.00000 -0.00013 -0.00013 -3.13872 D16 -0.00249 -0.00000 0.00000 -0.00003 -0.00003 -0.00252 D17 0.00760 0.00000 0.00000 0.00030 0.00030 0.00790 D18 -3.13892 0.00000 0.00000 0.00029 0.00029 -3.13863 D19 -3.12879 0.00000 0.00000 0.00021 0.00021 -3.12859 D20 0.00787 -0.00000 0.00000 0.00020 0.00020 0.00807 D21 -0.00760 -0.00000 0.00000 -0.00030 -0.00030 -0.00790 D22 3.12879 -0.00000 0.00000 -0.00021 -0.00021 3.12859 D23 3.13892 -0.00000 0.00000 -0.00029 -0.00029 3.13863 D24 -0.00787 0.00000 0.00000 -0.00020 -0.00020 -0.00807 D25 0.00569 0.00000 0.00000 0.00012 0.00012 0.00582 D26 3.13859 0.00000 0.00000 0.00013 0.00013 3.13872 D27 -3.13041 0.00000 0.00000 0.00003 0.00003 -3.13038 D28 0.00249 0.00000 0.00000 0.00003 0.00003 0.00252 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.534537D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4827 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4827 -DE/DX = 0.0 ! ! R3 R(1,12) 2.0377 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3359 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0838 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4771 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4771 -DE/DX = 0.0 ! ! R10 R(4,9) 1.2213 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3359 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9257 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.0695 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.6124 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.0695 -DE/DX = 0.0 ! ! A5 A(6,1,13) 111.6124 -DE/DX = 0.0 ! ! A6 A(12,1,13) 100.2428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0029 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.812 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.1834 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.778 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.8825 -DE/DX = 0.0 ! ! A12 A(4,3,10) 116.3388 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.5106 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.7444 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.7444 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.778 -DE/DX = 0.0 ! ! A17 A(4,5,8) 116.3388 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.8825 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.0029 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.812 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.1834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1833 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.7058 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 121.6079 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -58.8696 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -129.0962 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 50.4263 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1833 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.7058 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -121.6079 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 58.8696 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 129.0962 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -50.4263 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.3263 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.3592 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.8281 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -0.1426 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.4353 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.847 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -179.2666 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.451 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4353 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.2666 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.847 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.451 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.3263 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8281 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.3592 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1426 -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 0.122260D+01 0.310755D+01 0.103657D+02 x -0.911016D+00 -0.231557D+01 -0.772391D+01 y 0.562782D+00 0.143045D+01 0.477146D+01 z -0.589989D+00 -0.149960D+01 -0.500213D+01 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 0.983014D+02 0.145668D+02 0.162077D+02 aniso 0.733811D+02 0.108740D+02 0.120989D+02 xx 0.124332D+03 0.184241D+02 0.204996D+02 yx 0.156960D+02 0.232590D+01 0.258792D+01 yy 0.705365D+02 0.104524D+02 0.116299D+02 zx 0.268207D+02 0.397441D+01 0.442213D+01 zy 0.101719D+02 0.150732D+01 0.167713D+01 zz 0.100036D+03 0.148237D+02 0.164936D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00895738 -0.03284031 -0.00578137 6 -2.10678426 -1.30231595 -1.33356870 6 -1.80516845 -2.40241979 -3.58573192 6 0.65728652 -2.40980028 -4.90013004 6 2.77497291 -1.15316058 -3.58573192 6 2.47625421 -0.05226654 -1.33356870 1 4.04412424 0.86020475 -0.38294460 1 4.58393058 -1.18191281 -4.54382656 8 0.93046771 -3.41136060 -6.96140540 1 -3.34900804 -3.34566624 -4.54382656 1 -3.92081872 -1.31227805 -0.38294460 35 -0.99162504 3.63558086 0.60164981 1 0.18822063 -0.69007064 1.93746762 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122260D+01 0.310755D+01 0.103657D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122260D+01 0.310755D+01 0.103657D+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 0.983014D+02 0.145668D+02 0.162077D+02 aniso 0.733811D+02 0.108740D+02 0.120989D+02 xx 0.839968D+02 0.124470D+02 0.138492D+02 yx -0.460673D+01 -0.682648D+00 -0.759548D+00 yy 0.996299D+02 0.147636D+02 0.164268D+02 zx -0.104806D+02 -0.155307D+01 -0.172802D+01 zy 0.384250D+02 0.569400D+01 0.633543D+01 zz 0.111277D+03 0.164896D+02 0.183472D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Br1O1\ESSELMAN\15-F eb-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C6H5OBr para-bromination arenium phenoxide Cs\\0,1\C,0 .0092650849,0.0145829908,0.0059438381\C,-0.0120491665,0.0078909166,1.4 885061151\C,1.1105250554,-0.0048334111,2.2126677695\C,2.4447708836,-0. 0201836338,1.5791368413\C,2.4735798608,-0.0106932173,0.1023535224\C,1. 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GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 17 minutes 21.4 seconds. Elapsed time: 0 days 0 hours 17 minutes 24.0 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 12:36:16 2025.