Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225133/Gau-2189463.inp" -scrdir="/scratch/webmo-1704971/225133/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2189465. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 meta-bromination arenium phenoxide ------------------------------------------ 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 H 4 B8 5 A7 6 D6 0 O 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 122.2085 A2 121.25329 A3 118.79261 A4 121.25329 A5 120.11633 A6 120.18836 A7 120.60279 A8 118.55339 A9 120.11633 A10 108.75436 A11 109.03739 D1 -0.29184 D2 0.31068 D3 -0.31068 D4 -179.52786 D5 179.46983 D6 -179.82268 D7 179.50177 D8 179.52786 D9 121.96023 D10 -122.04482 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) 106.7053 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) 179.8227 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 179.5018 estimate D2E/DX2 ! ! D20 D(10,3,4,9) -0.9862 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) -179.8227 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.9862 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 1.489455 3 6 0 1.132856 0.000000 2.203088 4 6 0 2.417538 -0.006253 1.561508 5 6 0 2.474043 -0.005766 0.126629 6 6 0 1.357668 -0.005837 -0.612520 7 1 0 1.421203 -0.013124 -1.684681 8 1 0 3.425194 -0.018503 -0.343476 9 1 0 3.370953 -0.003164 2.177311 10 8 0 1.095474 -0.008487 3.263455 11 1 0 -0.951185 -0.002924 1.988310 12 35 0 -1.029389 -1.649914 -0.660301 13 1 0 -0.548949 0.876974 -0.357002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489455 0.000000 3 C 2.477289 1.338893 0.000000 4 C 2.877992 2.418620 1.435991 0.000000 5 C 2.477289 2.824574 2.471942 1.435991 0.000000 6 C 1.489455 2.502318 2.824574 2.418620 1.338893 7 H 2.204119 3.477805 3.898469 3.395655 2.095082 8 H 3.442423 3.884834 3.426389 2.155106 1.061060 9 H 4.012981 3.440419 2.238248 1.134999 2.238248 10 O 3.442423 2.084997 1.061060 2.155106 3.426389 11 H 2.204119 1.074066 2.095082 3.395655 3.898469 12 Br 2.053742 2.898846 3.949243 4.418073 3.949243 13 H 1.094477 2.116561 3.186159 3.641540 3.186159 6 7 8 9 10 6 C 0.000000 7 H 1.074066 0.000000 8 H 2.084997 2.411398 0.000000 9 H 3.440419 4.326269 2.521417 0.000000 10 O 3.884834 4.958847 4.293908 2.521417 0.000000 11 H 3.477805 4.372550 4.958847 4.326269 2.411398 12 Br 2.898846 3.119910 4.754492 5.488792 4.754492 13 H 2.116561 2.537027 4.073804 4.750054 4.073804 11 12 13 11 H 0.000000 12 Br 3.119910 0.000000 13 H 2.537027 2.589976 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170345 0.206012 0.792603 2 6 0 0.778593 -0.914066 0.540774 3 6 0 1.981818 -0.719109 -0.013190 4 6 0 2.419473 0.592200 -0.401775 5 6 0 1.542835 1.707792 -0.180344 6 6 0 0.334216 1.542658 0.371566 7 1 0 -0.309771 2.388999 0.521921 8 1 0 1.866775 2.673897 -0.476238 9 1 0 3.443025 0.745247 -0.867758 10 8 0 2.629314 -1.541773 -0.185882 11 1 0 0.466734 -1.903881 0.817595 12 35 0 -1.925952 -0.179963 -0.200737 13 1 0 -0.412520 0.235692 1.859538 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0425385 0.8488120 0.7082637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 536.7520851696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.49D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -2880.91364882 A.U. after 19 cycles NFock= 19 Conv=0.39D-08 -V/T= 2.0010 ********************************************************************** 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 -- -482.83466 -62.48854 -56.30888 -56.30426 -56.30421 Alpha occ. eigenvalues -- -19.04639 -10.26724 -10.22692 -10.22264 -10.21127 Alpha occ. eigenvalues -- -10.21001 -10.19446 -8.70658 -6.53894 -6.52431 Alpha occ. eigenvalues -- -6.52422 -2.64876 -2.64474 -2.64467 -2.63307 Alpha occ. eigenvalues -- -2.63307 -1.10958 -0.88860 -0.81536 -0.76534 Alpha occ. eigenvalues -- -0.74377 -0.66287 -0.61046 -0.53651 -0.51782 Alpha occ. eigenvalues -- -0.49711 -0.47199 -0.44783 -0.43146 -0.42701 Alpha occ. eigenvalues -- -0.40167 -0.38817 -0.34093 -0.30810 -0.30513 Alpha occ. eigenvalues -- -0.23328 -0.21208 Alpha virt. eigenvalues -- -0.16065 -0.04686 -0.01129 0.00086 0.01031 Alpha virt. eigenvalues -- 0.02276 0.03037 0.04289 0.04422 0.05108 Alpha virt. eigenvalues -- 0.05796 0.06186 0.07245 0.08454 0.08781 Alpha virt. eigenvalues -- 0.09467 0.09881 0.12282 0.12544 0.12701 Alpha virt. eigenvalues -- 0.13021 0.13863 0.14396 0.15141 0.15264 Alpha virt. eigenvalues -- 0.16863 0.17149 0.17667 0.18635 0.19209 Alpha virt. eigenvalues -- 0.19814 0.20465 0.20600 0.22023 0.23032 Alpha virt. eigenvalues -- 0.23344 0.24815 0.25521 0.27330 0.28424 Alpha virt. eigenvalues -- 0.30052 0.30530 0.32594 0.32716 0.33542 Alpha virt. eigenvalues -- 0.34930 0.36313 0.37469 0.37944 0.39126 Alpha virt. eigenvalues -- 0.41049 0.42674 0.42851 0.44847 0.45337 Alpha virt. eigenvalues -- 0.46621 0.48857 0.50736 0.51128 0.52528 Alpha virt. eigenvalues -- 0.53823 0.54455 0.56096 0.56580 0.57771 Alpha virt. eigenvalues -- 0.59216 0.60024 0.61394 0.62153 0.63786 Alpha virt. eigenvalues -- 0.64540 0.68696 0.69344 0.69828 0.71266 Alpha virt. eigenvalues -- 0.72996 0.74593 0.75592 0.75704 0.77062 Alpha virt. eigenvalues -- 0.77519 0.79257 0.79573 0.81314 0.81898 Alpha virt. eigenvalues -- 0.87188 0.87843 0.88326 0.92793 0.98814 Alpha virt. eigenvalues -- 1.00892 1.04881 1.08761 1.09469 1.10378 Alpha virt. eigenvalues -- 1.11623 1.13056 1.15688 1.16806 1.19390 Alpha virt. eigenvalues -- 1.21348 1.22491 1.25645 1.27126 1.28740 Alpha virt. eigenvalues -- 1.29723 1.33526 1.35028 1.36432 1.40982 Alpha virt. eigenvalues -- 1.44728 1.45651 1.48669 1.52569 1.53155 Alpha virt. eigenvalues -- 1.55914 1.66022 1.66880 1.75444 1.77854 Alpha virt. eigenvalues -- 1.80448 1.82206 1.83568 1.84864 1.86332 Alpha virt. eigenvalues -- 1.88519 1.90858 1.91315 1.97251 1.99981 Alpha virt. eigenvalues -- 2.02621 2.05126 2.09862 2.10929 2.13780 Alpha virt. eigenvalues -- 2.15295 2.18891 2.23634 2.26486 2.32545 Alpha virt. eigenvalues -- 2.37156 2.38405 2.45436 2.53641 2.58880 Alpha virt. eigenvalues -- 2.62381 2.64932 2.66690 2.71282 2.74153 Alpha virt. eigenvalues -- 2.78791 2.82066 2.82785 2.85025 2.86994 Alpha virt. eigenvalues -- 2.91817 2.95143 2.97281 3.01691 3.08981 Alpha virt. eigenvalues -- 3.11035 3.12873 3.15402 3.18624 3.23708 Alpha virt. eigenvalues -- 3.26597 3.27139 3.33875 3.34763 3.36121 Alpha virt. eigenvalues -- 3.38533 3.40399 3.43129 3.45954 3.48985 Alpha virt. eigenvalues -- 3.50155 3.53483 3.54620 3.55631 3.58774 Alpha virt. eigenvalues -- 3.60182 3.62530 3.68335 3.70430 3.72401 Alpha virt. eigenvalues -- 3.73448 3.76331 3.77054 3.81722 3.82935 Alpha virt. eigenvalues -- 3.88882 3.90145 3.91936 4.00683 4.14367 Alpha virt. eigenvalues -- 4.33690 4.48842 4.53395 4.68867 4.82462 Alpha virt. eigenvalues -- 5.07585 5.19239 5.63400 6.20982 6.21134 Alpha virt. eigenvalues -- 6.28745 6.29717 6.31575 6.34954 6.83014 Alpha virt. eigenvalues -- 6.89796 6.96811 7.13877 7.37823 7.42436 Alpha virt. eigenvalues -- 7.55909 7.57913 7.71541 23.69715 23.84103 Alpha virt. eigenvalues -- 23.96534 23.99697 24.17217 24.43595 48.03901 Alpha virt. eigenvalues -- 50.32002 289.76373 289.78369 289.950271020.86218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.534158 -0.054562 0.183397 -0.311622 0.212177 -0.090318 2 C -0.054562 6.233505 0.025944 -0.230586 -0.159410 0.136315 3 C 0.183397 0.025944 5.311683 0.112051 0.199440 -0.160082 4 C -0.311622 -0.230586 0.112051 5.993910 -0.042738 0.173693 5 C 0.212177 -0.159410 0.199440 -0.042738 5.389333 0.156245 6 C -0.090318 0.136315 -0.160082 0.173693 0.156245 5.618324 7 H -0.043690 0.018756 -0.010594 0.023759 -0.050386 0.408401 8 H 0.018726 -0.017824 0.010538 -0.017683 0.409172 -0.066590 9 H -0.001692 0.028120 -0.026359 0.378166 -0.054384 0.016811 10 O 0.019283 -0.218790 0.240372 -0.196690 0.009260 -0.023422 11 H -0.062297 0.422910 -0.042877 0.030034 -0.009156 0.018151 12 Br 0.110615 -0.010520 -0.008140 0.003312 0.028506 0.009785 13 H 0.389817 -0.011274 -0.007442 -0.007039 -0.010009 -0.011677 7 8 9 10 11 12 1 C -0.043690 0.018726 -0.001692 0.019283 -0.062297 0.110615 2 C 0.018756 -0.017824 0.028120 -0.218790 0.422910 -0.010520 3 C -0.010594 0.010538 -0.026359 0.240372 -0.042877 -0.008140 4 C 0.023759 -0.017683 0.378166 -0.196690 0.030034 0.003312 5 C -0.050386 0.409172 -0.054384 0.009260 -0.009156 0.028506 6 C 0.408401 -0.066590 0.016811 -0.023422 0.018151 0.009785 7 H 0.549711 -0.007368 -0.000267 0.000232 -0.000222 -0.002217 8 H -0.007368 0.583675 -0.005985 -0.000957 0.000091 -0.000504 9 H -0.000267 -0.005985 0.520556 0.007995 -0.000344 -0.000222 10 O 0.000232 -0.000957 0.007995 8.695593 0.002999 0.002168 11 H -0.000222 0.000091 -0.000344 0.002999 0.523556 -0.003357 12 Br -0.002217 -0.000504 -0.000222 0.002168 -0.003357 34.943907 13 H -0.004445 -0.000463 0.000056 -0.000079 -0.004658 -0.039701 13 1 C 0.389817 2 C -0.011274 3 C -0.007442 4 C -0.007039 5 C -0.010009 6 C -0.011677 7 H -0.004445 8 H -0.000463 9 H 0.000056 10 O -0.000079 11 H -0.004658 12 Br -0.039701 13 H 0.544781 Mulliken charges: 1 1 C 0.096007 2 C -0.162582 3 C 0.172069 4 C 0.091434 5 C -0.078050 6 C -0.185637 7 H 0.118331 8 H 0.095173 9 H 0.137550 10 O -0.537963 11 H 0.125170 12 Br -0.033633 13 H 0.162133 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258140 2 C -0.037413 3 C 0.172069 4 C 0.228984 5 C 0.017123 6 C -0.067306 10 O -0.537963 12 Br -0.033633 Electronic spatial extent (au): = 1465.5015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0501 Y= 3.8380 Z= 1.1684 Tot= 4.1470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2089 YY= -59.5504 ZZ= -57.2692 XY= 10.5414 XZ= -1.0663 YZ= -1.5493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5327 YY= 1.1258 ZZ= 3.4070 XY= 10.5414 XZ= -1.0663 YZ= -1.5493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.6116 YYY= 7.0086 ZZZ= -3.3404 XYY= -29.4278 XXY= 26.5376 XXZ= -10.3306 XZZ= -19.2616 YZZ= -4.6709 YYZ= -0.9059 XYZ= -6.7373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1189.4974 YYYY= -425.0395 ZZZZ= -128.3959 XXXY= 98.6094 XXXZ= 9.5727 YYYX= 35.6711 YYYZ= -7.6134 ZZZX= 6.4794 ZZZY= 2.6078 XXYY= -307.5440 XXZZ= -214.1725 YYZZ= -98.3691 XXYZ= -12.4603 YYXZ= 0.8939 ZZXY= -0.3052 N-N= 5.367520851696D+02 E-N=-7.942354300364D+03 KE= 2.878138759831D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.016148543 -0.002431021 0.024791711 2 6 -0.070777127 -0.000520463 -0.110543320 3 6 0.067059800 0.008368425 -0.320957922 4 6 0.033965614 0.003462182 -0.062324613 5 6 0.011475155 -0.000891863 0.039088662 6 6 -0.024544885 -0.006083922 -0.018801592 7 1 -0.001301728 -0.000558379 -0.006178666 8 1 0.014469616 0.001091201 -0.009748836 9 1 -0.028344334 -0.001517176 -0.013711203 10 8 -0.014572159 -0.007261702 0.479331354 11 1 -0.002972634 -0.000064747 0.004598237 12 35 0.004023991 0.009649581 -0.001285493 13 1 -0.004629851 -0.003242114 -0.004258320 ------------------------------------------------------------------- Cartesian Forces: Max 0.479331354 RMS 0.096735080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.479589927 RMS 0.063946490 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 0.07182 Eigenvalues --- 0.10875 0.12411 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16960 0.22000 0.22617 0.23506 Eigenvalues --- 0.24998 0.30090 0.32413 0.33055 0.34300 Eigenvalues --- 0.36721 0.36721 0.38383 0.38854 0.39543 Eigenvalues --- 0.53767 0.57453 2.22600 RFO step: Lambda=-1.41278527D-01 EMin= 1.02107428D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.05253031 RMS(Int)= 0.00126775 Iteration 2 RMS(Cart)= 0.00179203 RMS(Int)= 0.00039866 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00039866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81466 -0.01141 0.00000 -0.01852 -0.01861 2.79606 R2 2.81466 -0.00787 0.00000 -0.01732 -0.01800 2.79666 R3 3.88101 -0.00936 0.00000 -0.02948 -0.02948 3.85153 R4 2.06826 0.00111 0.00000 0.00192 0.00192 2.07018 R5 2.53014 0.10995 0.00000 0.13150 0.13204 2.66218 R6 2.02969 0.00477 0.00000 0.00784 0.00784 2.03753 R7 2.71363 0.04455 0.00000 0.07159 0.07224 2.78587 R8 2.00511 0.47959 0.00000 0.16937 0.16937 2.17448 R9 2.71363 -0.01170 0.00000 -0.01919 -0.01909 2.69454 R10 2.14484 -0.03125 0.00000 -0.05909 -0.05909 2.08575 R11 2.53014 0.02085 0.00000 0.02129 0.02073 2.55087 R12 2.00511 0.01728 0.00000 0.02751 0.02751 2.03262 R13 2.02969 0.00609 0.00000 0.01002 0.01002 2.03971 A1 1.99461 0.01737 0.00000 0.03724 0.03627 2.03087 A2 1.89812 0.00018 0.00000 0.00489 0.00527 1.90339 A3 1.90306 -0.00281 0.00000 -0.00111 -0.00102 1.90204 A4 1.89812 -0.00911 0.00000 -0.02021 -0.02022 1.87790 A5 1.90306 -0.00392 0.00000 -0.00581 -0.00584 1.89722 A6 1.86236 -0.00299 0.00000 -0.01875 -0.01902 1.84334 A7 2.13294 0.00999 0.00000 0.02950 0.03004 2.16298 A8 2.05382 -0.00226 0.00000 -0.00718 -0.00744 2.04637 A9 2.09643 -0.00773 0.00000 -0.02233 -0.02259 2.07383 A10 2.11627 -0.05825 0.00000 -0.11625 -0.11489 2.00138 A11 2.09768 0.03145 0.00000 0.06306 0.06237 2.16005 A12 2.06915 0.02677 0.00000 0.05307 0.05237 2.12152 A13 2.07332 0.02941 0.00000 0.06893 0.06973 2.14305 A14 2.10492 -0.01884 0.00000 -0.04593 -0.04634 2.05857 A15 2.10492 -0.01056 0.00000 -0.02294 -0.02335 2.08156 A16 2.11627 0.00511 0.00000 0.00176 0.00128 2.11755 A17 2.06915 -0.00021 0.00000 0.00561 0.00585 2.07500 A18 2.09768 -0.00489 0.00000 -0.00735 -0.00711 2.09057 A19 2.13294 -0.00362 0.00000 -0.02120 -0.02245 2.11049 A20 2.05382 0.00012 0.00000 0.00591 0.00654 2.06035 A21 2.09643 0.00350 0.00000 0.01529 0.01592 2.11234 D1 0.00430 0.00149 0.00000 0.00609 0.00610 0.01040 D2 -3.13422 0.00181 0.00000 0.00723 0.00724 -3.12698 D3 2.12861 0.00165 0.00000 0.00890 0.00897 2.13758 D4 -1.00991 0.00197 0.00000 0.01004 0.01010 -0.99981 D5 -2.13008 -0.00335 0.00000 -0.01135 -0.01132 -2.14141 D6 1.01458 -0.00303 0.00000 -0.01021 -0.01019 1.00439 D7 -0.00430 -0.00144 0.00000 -0.00718 -0.00722 -0.01152 D8 3.13422 -0.00055 0.00000 -0.00313 -0.00319 3.13103 D9 -2.12861 -0.00670 0.00000 -0.02377 -0.02346 -2.15207 D10 1.00991 -0.00580 0.00000 -0.01972 -0.01943 0.99048 D11 2.13008 0.00401 0.00000 0.01283 0.01270 2.14279 D12 -1.01458 0.00490 0.00000 0.01688 0.01674 -0.99784 D13 -0.00509 -0.00032 0.00000 -0.00043 -0.00042 -0.00551 D14 -3.13234 0.00161 0.00000 0.00843 0.00847 -3.12387 D15 3.13335 -0.00064 0.00000 -0.00157 -0.00154 3.13181 D16 0.00611 0.00129 0.00000 0.00729 0.00735 0.01346 D17 0.00542 -0.00071 0.00000 -0.00399 -0.00397 0.00145 D18 3.13850 0.00098 0.00000 0.00472 0.00469 -3.14000 D19 3.13290 -0.00256 0.00000 -0.01261 -0.01252 3.12037 D20 -0.01721 -0.00087 0.00000 -0.00389 -0.00386 -0.02108 D21 -0.00542 0.00052 0.00000 0.00238 0.00244 -0.00299 D22 -3.13290 0.00011 0.00000 0.00099 0.00106 -3.13184 D23 -3.13850 -0.00113 0.00000 -0.00622 -0.00622 3.13846 D24 0.01721 -0.00154 0.00000 -0.00761 -0.00760 0.00961 D25 0.00509 0.00044 0.00000 0.00306 0.00313 0.00822 D26 -3.13335 -0.00047 0.00000 -0.00107 -0.00101 -3.13436 D27 3.13234 0.00089 0.00000 0.00458 0.00462 3.13696 D28 -0.00611 -0.00002 0.00000 0.00045 0.00048 -0.00562 Item Value Threshold Converged? Maximum Force 0.479590 0.000450 NO RMS Force 0.063946 0.000300 NO Maximum Displacement 0.323579 0.001800 NO RMS Displacement 0.052500 0.001200 NO Predicted change in Energy=-7.523414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014681 -0.000669 -0.003591 2 6 0 -0.013744 0.001375 1.475743 3 6 0 1.139823 0.004727 2.284382 4 6 0 2.412666 -0.001277 1.540634 5 6 0 2.474575 -0.008066 0.116106 6 6 0 1.353056 -0.012801 -0.635096 7 1 0 1.405525 -0.024618 -1.713123 8 1 0 3.437950 -0.021397 -0.362099 9 1 0 3.351192 -0.000558 2.121487 10 8 0 1.114469 -0.010644 3.434686 11 1 0 -0.981597 -0.003833 1.950906 12 35 0 -1.003590 -1.628805 -0.686473 13 1 0 -0.539598 0.869570 -0.371786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479609 0.000000 3 C 2.549666 1.408767 0.000000 4 C 2.852186 2.427279 1.474221 0.000000 5 C 2.462816 2.835566 2.546202 1.425889 0.000000 6 C 1.479930 2.514753 2.927307 2.420063 1.349863 7 H 2.203979 3.490540 4.006433 3.406144 2.118778 8 H 3.442053 3.910546 3.505129 2.161482 1.075616 9 H 3.955789 3.426337 2.217367 1.103731 2.188623 10 O 3.609900 2.260634 1.150686 2.296266 3.586484 11 H 2.193773 1.078215 2.147488 3.418970 3.913009 12 Br 2.038144 2.883134 4.011063 4.390861 3.920275 13 H 1.095495 2.107996 3.259392 3.623753 3.177030 6 7 8 9 10 6 C 0.000000 7 H 1.079369 0.000000 8 H 2.102709 2.440498 0.000000 9 H 3.404622 4.300051 2.485188 0.000000 10 O 4.076769 5.156050 4.451320 2.593747 0.000000 11 H 3.483976 4.373088 4.988256 4.336148 2.568101 12 Br 2.857952 3.071036 4.734581 5.431386 4.908010 13 H 2.104768 2.526314 4.076126 4.702317 4.242634 11 12 13 11 H 0.000000 12 Br 3.097868 0.000000 13 H 2.520534 2.560507 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190783 0.209302 0.782285 2 6 0 0.777341 -0.886718 0.557075 3 6 0 2.054212 -0.703993 -0.009350 4 6 0 2.369514 0.687577 -0.380084 5 6 0 1.457464 1.765350 -0.180762 6 6 0 0.238795 1.562010 0.362958 7 1 0 -0.450391 2.380374 0.505574 8 1 0 1.749158 2.755565 -0.482984 9 1 0 3.356261 0.892043 -0.830358 10 8 0 2.798402 -1.560974 -0.198674 11 1 0 0.473623 -1.880511 0.844610 12 35 0 -1.922856 -0.219978 -0.202434 13 1 0 -0.455163 0.238372 1.845001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9315497 0.8351877 0.6923218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 530.7492886609 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.58D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.000305 0.001368 -0.014284 Ang= 1.64 deg. 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -2880.98894643 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.013174120 -0.000306835 0.018981074 2 6 -0.015874040 -0.000616814 -0.037148376 3 6 0.024110530 0.003522188 -0.123002757 4 6 0.000908206 0.002405430 -0.022197698 5 6 0.004387458 0.000217408 0.022307258 6 6 -0.011220346 -0.004620487 -0.011567844 7 1 -0.000960245 -0.000512672 -0.001868672 8 1 0.005376433 0.000978462 -0.003062574 9 1 -0.011757263 -0.001351852 -0.004571416 10 8 -0.003515739 -0.003102979 0.162990750 11 1 -0.002203361 -0.000340611 0.002644576 12 35 0.001556725 0.006252996 -0.000840436 13 1 -0.003982478 -0.002524235 -0.002663886 ------------------------------------------------------------------- Cartesian Forces: Max 0.162990750 RMS 0.034367320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163055562 RMS 0.021521744 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= -7.53D-02 DEPred=-7.52D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1186D-01 Trust test= 1.00D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01020 0.01578 0.01613 0.01701 0.01993 Eigenvalues --- 0.02018 0.02326 0.02388 0.05181 0.07049 Eigenvalues --- 0.11239 0.12413 0.15996 0.16000 0.16000 Eigenvalues --- 0.16007 0.17468 0.22006 0.22557 0.24382 Eigenvalues --- 0.25009 0.30147 0.32337 0.33181 0.34300 Eigenvalues --- 0.36710 0.36725 0.38351 0.38906 0.40683 Eigenvalues --- 0.54691 0.59575 1.82948 RFO step: Lambda=-1.26957531D-02 EMin= 1.02025780D-02 Quartic linear search produced a step of 0.74954. Iteration 1 RMS(Cart)= 0.06957916 RMS(Int)= 0.00362260 Iteration 2 RMS(Cart)= 0.00373548 RMS(Int)= 0.00119447 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00119445 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79606 -0.01028 -0.01395 -0.04066 -0.05473 2.74133 R2 2.79666 -0.00488 -0.01349 -0.01796 -0.03256 2.76410 R3 3.85153 -0.00549 -0.02209 -0.06815 -0.09025 3.76129 R4 2.07018 0.00091 0.00144 0.00332 0.00476 2.07495 R5 2.66218 0.02630 0.09897 -0.01355 0.08636 2.74854 R6 2.03753 0.00314 0.00588 0.00970 0.01557 2.05310 R7 2.78587 0.00330 0.05415 -0.02822 0.02699 2.81286 R8 2.17448 0.16306 0.12695 -0.01820 0.10874 2.28323 R9 2.69454 -0.01069 -0.01431 -0.03300 -0.04716 2.64738 R10 2.08575 -0.01240 -0.04429 -0.03707 -0.08136 2.00439 R11 2.55087 0.00823 0.01554 0.00730 0.02186 2.57273 R12 2.03262 0.00616 0.02062 0.01013 0.03075 2.06337 R13 2.03971 0.00183 0.00751 0.00232 0.00983 2.04954 A1 2.03087 0.00780 0.02718 0.05227 0.07535 2.10622 A2 1.90339 0.00060 0.00395 0.01711 0.02195 1.92534 A3 1.90204 -0.00115 -0.00077 0.02130 0.01771 1.91975 A4 1.87790 -0.00410 -0.01516 -0.01962 -0.03631 1.84159 A5 1.89722 -0.00109 -0.00438 0.01961 0.01230 1.90953 A6 1.84334 -0.00309 -0.01425 -0.10774 -0.12247 1.72087 A7 2.16298 0.00213 0.02251 0.00234 0.02590 2.18887 A8 2.04637 0.00036 -0.00558 0.01142 0.00532 2.05169 A9 2.07383 -0.00249 -0.01694 -0.01377 -0.03122 2.04261 A10 2.00138 -0.01652 -0.08612 -0.05271 -0.13666 1.86471 A11 2.16005 0.00834 0.04675 0.02410 0.06917 2.22922 A12 2.12152 0.00817 0.03926 0.02773 0.06533 2.18686 A13 2.14305 0.01240 0.05226 0.06272 0.11516 2.25821 A14 2.05857 -0.00859 -0.03473 -0.05277 -0.08929 1.96928 A15 2.08156 -0.00381 -0.01750 -0.00996 -0.02948 2.05208 A16 2.11755 0.00044 0.00096 -0.00979 -0.00964 2.10790 A17 2.07500 0.00013 0.00439 0.00692 0.01170 2.08670 A18 2.09057 -0.00057 -0.00533 0.00292 -0.00202 2.08855 A19 2.11049 -0.00627 -0.01683 -0.05556 -0.07478 2.03571 A20 2.06035 0.00207 0.00490 0.01808 0.02360 2.08395 A21 2.11234 0.00420 0.01193 0.03743 0.04996 2.16230 D1 0.01040 0.00104 0.00457 0.06342 0.06904 0.07944 D2 -3.12698 0.00113 0.00542 0.06494 0.07112 -3.05586 D3 2.13758 0.00167 0.00673 0.08844 0.09653 2.23411 D4 -0.99981 0.00176 0.00757 0.08996 0.09861 -0.90120 D5 -2.14141 -0.00230 -0.00849 -0.01876 -0.02763 -2.16903 D6 1.00439 -0.00221 -0.00764 -0.01724 -0.02554 0.97885 D7 -0.01152 -0.00120 -0.00541 -0.08906 -0.09460 -0.10612 D8 3.13103 -0.00045 -0.00239 -0.04107 -0.04459 3.08644 D9 -2.15207 -0.00416 -0.01759 -0.13229 -0.14801 -2.30008 D10 0.99048 -0.00341 -0.01456 -0.08430 -0.09800 0.89248 D11 2.14279 0.00208 0.00952 -0.00629 0.00410 2.14689 D12 -0.99784 0.00283 0.01255 0.04170 0.05411 -0.94374 D13 -0.00551 -0.00019 -0.00031 0.00068 0.00099 -0.00452 D14 -3.12387 0.00045 0.00635 0.04335 0.04958 -3.07428 D15 3.13181 -0.00027 -0.00115 -0.00081 -0.00100 3.13081 D16 0.01346 0.00036 0.00551 0.04187 0.04759 0.06105 D17 0.00145 -0.00044 -0.00298 -0.04475 -0.04792 -0.04647 D18 -3.14000 0.00060 0.00351 0.04504 0.04672 -3.09328 D19 3.12037 -0.00105 -0.00939 -0.08640 -0.09486 3.02552 D20 -0.02108 -0.00001 -0.00290 0.00339 -0.00022 -0.02129 D21 -0.00299 0.00021 0.00183 0.01975 0.02124 0.01825 D22 -3.13184 0.00001 0.00079 0.01543 0.01628 -3.11556 D23 3.13846 -0.00084 -0.00467 -0.07117 -0.07718 3.06128 D24 0.00961 -0.00104 -0.00570 -0.07549 -0.08214 -0.07253 D25 0.00822 0.00060 0.00234 0.05030 0.05261 0.06083 D26 -3.13436 -0.00017 -0.00076 0.00086 0.00011 -3.13426 D27 3.13696 0.00080 0.00346 0.05468 0.05767 -3.08855 D28 -0.00562 0.00003 0.00036 0.00524 0.00517 -0.00045 Item Value Threshold Converged? Maximum Force 0.163056 0.000450 NO RMS Force 0.021522 0.000300 NO Maximum Displacement 0.256551 0.001800 NO RMS Displacement 0.069999 0.001200 NO Predicted change in Energy=-5.710192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069067 -0.001777 0.019843 2 6 0 0.004201 -0.007186 1.469029 3 6 0 1.150292 0.020978 2.364101 4 6 0 2.366602 0.049023 1.506523 5 6 0 2.471239 -0.000226 0.110371 6 6 0 1.357417 -0.065671 -0.669763 7 1 0 1.379735 -0.112401 -1.753098 8 1 0 3.458306 0.006717 -0.356395 9 1 0 3.266413 0.023766 2.067545 10 8 0 1.148021 -0.046449 3.570446 11 1 0 -0.980021 -0.040554 1.927921 12 35 0 -1.008750 -1.499828 -0.725674 13 1 0 -0.517114 0.836609 -0.379074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450647 0.000000 3 C 2.581687 1.454466 0.000000 4 C 2.737054 2.363367 1.488501 0.000000 5 C 2.403878 2.816430 2.612403 1.400934 0.000000 6 C 1.462698 2.531610 3.042160 2.401631 1.361430 7 H 2.207580 3.505034 4.125743 3.409559 2.162517 8 H 3.410069 3.906816 3.567665 2.159647 1.091889 9 H 3.796940 3.316806 2.136801 1.060680 2.112677 10 O 3.711189 2.392869 1.208231 2.398715 3.704749 11 H 2.177808 1.086456 2.175378 3.374238 3.900809 12 Br 1.990388 2.840910 4.064606 4.332973 3.880477 13 H 1.098014 2.097438 3.312176 3.534345 3.141673 6 7 8 9 10 6 C 0.000000 7 H 1.084572 0.000000 8 H 2.125365 2.507075 0.000000 9 H 3.338430 4.263262 2.431583 0.000000 10 O 4.245420 5.328993 4.556350 2.598312 0.000000 11 H 3.494597 4.373043 4.991901 4.249215 2.688212 12 Br 2.767432 2.947103 4.728704 5.329205 5.022014 13 H 2.100590 2.527172 4.061183 4.578399 4.376206 11 12 13 11 H 0.000000 12 Br 3.028510 0.000000 13 H 2.511160 2.412629 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191019 0.208038 0.706758 2 6 0 0.778802 -0.854754 0.521561 3 6 0 2.129809 -0.683324 0.010814 4 6 0 2.300445 0.766655 -0.279151 5 6 0 1.373433 1.810918 -0.166106 6 6 0 0.109853 1.575147 0.282526 7 1 0 -0.649208 2.343214 0.383500 8 1 0 1.666466 2.824219 -0.448194 9 1 0 3.245620 0.992976 -0.703963 10 8 0 2.947466 -1.542391 -0.219971 11 1 0 0.472822 -1.864857 0.779348 12 35 0 -1.908005 -0.260297 -0.184458 13 1 0 -0.543200 0.217888 1.746713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9442621 0.8342080 0.6839783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 531.7832096984 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.68D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999885 0.000120 0.001669 -0.015050 Ang= 1.74 deg. 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -2880.99974336 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000843867 0.001168624 -0.002402476 2 6 -0.002463875 0.003378665 0.021358939 3 6 -0.000182835 -0.000903748 -0.069819055 4 6 -0.009955963 -0.002622877 0.014726507 5 6 0.001121087 0.000867915 -0.007679756 6 6 0.003655598 0.006097810 0.000914510 7 1 0.000094996 -0.000103517 0.003256363 8 1 -0.003596613 -0.000650538 0.003843999 9 1 0.017956904 0.001174496 0.008750333 10 8 0.000514065 0.000287213 0.031178587 11 1 -0.000051655 -0.000387405 -0.002523614 12 35 -0.008984711 -0.011591376 -0.003835527 13 1 0.002736868 0.003284738 0.002231191 ------------------------------------------------------------------- Cartesian Forces: Max 0.069819055 RMS 0.013833735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031112976 RMS 0.006840681 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 2 3 DE= -1.08D-02 DEPred=-5.71D-03 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 8.4853D-01 1.4684D+00 Trust test= 1.89D+00 RLast= 4.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01023 0.01583 0.01629 0.01696 0.01966 Eigenvalues --- 0.01993 0.02320 0.02405 0.04519 0.06467 Eigenvalues --- 0.12209 0.12853 0.15928 0.15968 0.16000 Eigenvalues --- 0.16052 0.18579 0.21972 0.22387 0.24049 Eigenvalues --- 0.24932 0.31396 0.32249 0.33396 0.34296 Eigenvalues --- 0.36686 0.36770 0.38238 0.38666 0.40559 Eigenvalues --- 0.54264 0.55719 1.49709 RFO step: Lambda=-5.46508886D-03 EMin= 1.02273279D-02 Quartic linear search produced a step of -0.25530. Iteration 1 RMS(Cart)= 0.03114019 RMS(Int)= 0.00075881 Iteration 2 RMS(Cart)= 0.00078699 RMS(Int)= 0.00016253 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00016253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74133 0.00108 0.01397 -0.01086 0.00309 2.74441 R2 2.76410 0.00559 0.00831 0.00603 0.01429 2.77839 R3 3.76129 0.01503 0.02304 0.06982 0.09286 3.85415 R4 2.07495 0.00024 -0.00122 0.00167 0.00046 2.07541 R5 2.74854 -0.00984 -0.02205 0.00830 -0.01371 2.73483 R6 2.05310 -0.00101 -0.00398 0.00177 -0.00221 2.05090 R7 2.81286 -0.01111 -0.00689 -0.01705 -0.02388 2.78898 R8 2.28323 0.03111 -0.02776 0.04542 0.01766 2.30088 R9 2.64738 0.00206 0.01204 -0.00835 0.00371 2.65109 R10 2.00439 0.01983 0.02077 0.03068 0.05145 2.05584 R11 2.57273 0.00288 -0.00558 0.01009 0.00448 2.57721 R12 2.06337 -0.00490 -0.00785 -0.00233 -0.01019 2.05319 R13 2.04954 -0.00325 -0.00251 -0.00435 -0.00686 2.04269 A1 2.10622 -0.00492 -0.01924 0.00103 -0.01815 2.08808 A2 1.92534 -0.00084 -0.00560 0.00771 0.00240 1.92773 A3 1.91975 0.00003 -0.00452 -0.01681 -0.02154 1.89821 A4 1.84159 0.00529 0.00927 0.02001 0.02977 1.87136 A5 1.90953 0.00044 -0.00314 -0.01337 -0.01650 1.89302 A6 1.72087 0.00144 0.03127 0.00384 0.03533 1.75620 A7 2.18887 -0.00714 -0.00661 -0.01877 -0.02535 2.16352 A8 2.05169 0.00119 -0.00136 0.00222 0.00084 2.05253 A9 2.04261 0.00594 0.00797 0.01654 0.02449 2.06710 A10 1.86471 0.01903 0.03489 0.02891 0.06364 1.92836 A11 2.22922 -0.00876 -0.01766 -0.01098 -0.02898 2.20025 A12 2.18686 -0.01014 -0.01668 -0.01550 -0.03252 2.15434 A13 2.25821 -0.01215 -0.02940 -0.01645 -0.04597 2.21224 A14 1.96928 0.00814 0.02280 0.01286 0.03540 2.00468 A15 2.05208 0.00409 0.00753 0.00646 0.01374 2.06582 A16 2.10790 0.00029 0.00246 0.00202 0.00447 2.11237 A17 2.08670 -0.00211 -0.00299 -0.00915 -0.01213 2.07457 A18 2.08855 0.00182 0.00052 0.00711 0.00764 2.09619 A19 2.03571 0.00504 0.01909 0.00584 0.02486 2.06057 A20 2.08395 -0.00233 -0.00603 -0.00463 -0.01060 2.07335 A21 2.16230 -0.00268 -0.01275 -0.00070 -0.01339 2.14891 D1 0.07944 -0.00221 -0.01763 -0.03144 -0.04888 0.03056 D2 -3.05586 -0.00203 -0.01816 -0.02825 -0.04634 -3.10220 D3 2.23411 0.00046 -0.02464 0.00545 -0.01928 2.21483 D4 -0.90120 0.00064 -0.02518 0.00863 -0.01673 -0.91793 D5 -2.16903 0.00174 0.00705 0.00534 0.01248 -2.15655 D6 0.97885 0.00192 0.00652 0.00852 0.01503 0.99387 D7 -0.10612 0.00182 0.02415 0.02719 0.05154 -0.05458 D8 3.08644 0.00116 0.01138 0.01644 0.02815 3.11460 D9 -2.30008 0.00185 0.03779 -0.00296 0.03467 -2.26541 D10 0.89248 0.00119 0.02502 -0.01371 0.01128 0.90376 D11 2.14689 -0.00227 -0.00105 -0.01098 -0.01190 2.13499 D12 -0.94374 -0.00293 -0.01381 -0.02173 -0.03528 -0.97902 D13 -0.00452 0.00092 -0.00025 0.01121 0.01083 0.00630 D14 -3.07428 -0.00075 -0.01266 -0.02485 -0.03763 -3.11192 D15 3.13081 0.00073 0.00026 0.00799 0.00818 3.13900 D16 0.06105 -0.00094 -0.01215 -0.02806 -0.04028 0.02077 D17 -0.04647 0.00040 0.01223 0.01226 0.02443 -0.02204 D18 -3.09328 -0.00103 -0.01193 -0.02606 -0.03786 -3.13114 D19 3.02552 0.00205 0.02422 0.04737 0.07140 3.09692 D20 -0.02129 0.00061 0.00006 0.00906 0.00911 -0.01218 D21 0.01825 -0.00056 -0.00542 -0.01496 -0.02026 -0.00200 D22 -3.11556 -0.00055 -0.00416 -0.01301 -0.01693 -3.13249 D23 3.06128 0.00106 0.01970 0.02509 0.04480 3.10608 D24 -0.07253 0.00106 0.02097 0.02704 0.04813 -0.02441 D25 0.06083 -0.00072 -0.01343 -0.00667 -0.01982 0.04101 D26 -3.13426 0.00000 -0.00003 0.00450 0.00482 -3.12944 D27 -3.08855 -0.00074 -0.01472 -0.00869 -0.02327 -3.11182 D28 -0.00045 -0.00002 -0.00132 0.00248 0.00136 0.00091 Item Value Threshold Converged? Maximum Force 0.031113 0.000450 NO RMS Force 0.006841 0.000300 NO Maximum Displacement 0.107966 0.001800 NO RMS Displacement 0.031206 0.001200 NO Predicted change in Energy=-4.025187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050069 -0.014891 0.014696 2 6 0 -0.010847 -0.008121 1.465683 3 6 0 1.154486 0.006801 2.323698 4 6 0 2.390009 0.022671 1.516604 5 6 0 2.478557 -0.000925 0.116702 6 6 0 1.357048 -0.045455 -0.658012 7 1 0 1.386093 -0.075722 -1.738142 8 1 0 3.461166 0.006322 -0.346877 9 1 0 3.312754 0.024171 2.092868 10 8 0 1.148639 -0.016310 3.541040 11 1 0 -0.992711 -0.023206 1.927817 12 35 0 -1.052497 -1.556961 -0.737657 13 1 0 -0.517357 0.844629 -0.366646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452281 0.000000 3 C 2.559629 1.447209 0.000000 4 C 2.780730 2.401593 1.475862 0.000000 5 C 2.430670 2.831419 2.573724 1.402898 0.000000 6 C 1.470261 2.526384 2.989040 2.408445 1.363799 7 H 2.204791 3.495784 4.069275 3.407478 2.153954 8 H 3.430273 3.916690 3.528845 2.149467 1.086499 9 H 3.868519 3.382414 2.170646 1.087906 2.145168 10 O 3.693502 2.377305 1.217575 2.375050 3.673556 11 H 2.178873 1.085289 2.183593 3.407932 3.915397 12 Br 2.039527 2.887672 4.085098 4.407696 3.952154 13 H 1.098257 2.083546 3.276426 3.560200 3.150252 6 7 8 9 10 6 C 0.000000 7 H 1.080944 0.000000 8 H 2.127628 2.499656 0.000000 9 H 3.375941 4.289364 2.444320 0.000000 10 O 4.204323 5.284854 4.523737 2.604272 0.000000 11 H 3.494049 4.370437 5.001213 4.308888 2.681030 12 Br 2.845506 3.023535 4.792674 5.437579 5.052312 13 H 2.095361 2.520152 4.065931 4.625160 4.334371 11 12 13 11 H 0.000000 12 Br 3.075830 0.000000 13 H 2.498731 2.488305 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174774 0.209296 0.717613 2 6 0 0.778582 -0.870310 0.531381 3 6 0 2.110060 -0.689340 -0.006048 4 6 0 2.350826 0.732092 -0.321850 5 6 0 1.443798 1.791324 -0.168708 6 6 0 0.186296 1.575956 0.313219 7 1 0 -0.542873 2.364638 0.434589 8 1 0 1.754946 2.793260 -0.451182 9 1 0 3.331056 0.947665 -0.741632 10 8 0 2.928272 -1.568738 -0.205243 11 1 0 0.464089 -1.871912 0.806591 12 35 0 -1.946204 -0.240189 -0.187744 13 1 0 -0.484980 0.228778 1.770970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9365121 0.8130270 0.6711721 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 526.8639716686 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.57D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999967 0.000231 -0.001204 0.008021 Ang= 0.93 deg. 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -2881.00424910 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001528843 -0.000498637 -0.000005492 2 6 0.001066649 -0.001286435 0.008466199 3 6 0.000865641 0.002284834 -0.039429642 4 6 -0.001679481 0.000038949 0.009768276 5 6 -0.000917352 0.000252384 -0.003337824 6 6 0.000239800 -0.001080194 0.000712523 7 1 0.000180249 -0.000372421 0.000391134 8 1 -0.001387395 0.000267203 0.000472179 9 1 -0.000866026 -0.000253682 -0.000465122 10 8 -0.000559349 -0.001148617 0.024114183 11 1 0.001240879 -0.000103221 -0.000409372 12 35 0.000726134 0.001638890 0.000221757 13 1 -0.000438592 0.000260946 -0.000498797 ------------------------------------------------------------------- Cartesian Forces: Max 0.039429642 RMS 0.007749162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024134035 RMS 0.003523854 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.51D-03 DEPred=-4.03D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.4270D+00 7.0980D-01 Trust test= 1.12D+00 RLast= 2.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.01585 0.01628 0.01698 0.01970 Eigenvalues --- 0.02011 0.02338 0.02436 0.04786 0.06458 Eigenvalues --- 0.11808 0.13793 0.15949 0.15993 0.16001 Eigenvalues --- 0.16193 0.18665 0.20264 0.22025 0.22568 Eigenvalues --- 0.25036 0.31842 0.32416 0.33274 0.34312 Eigenvalues --- 0.36677 0.36793 0.38270 0.38456 0.39810 Eigenvalues --- 0.54145 0.57497 1.21272 RFO step: Lambda=-1.20596032D-03 EMin= 1.02973244D-02 Quartic linear search produced a step of 0.15574. Iteration 1 RMS(Cart)= 0.01401536 RMS(Int)= 0.00016362 Iteration 2 RMS(Cart)= 0.00017767 RMS(Int)= 0.00007668 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74441 0.00018 0.00048 -0.00181 -0.00135 2.74306 R2 2.77839 -0.00067 0.00223 -0.00310 -0.00096 2.77743 R3 3.85415 -0.00171 0.01446 -0.01692 -0.00246 3.85169 R4 2.07541 0.00060 0.00007 0.00239 0.00246 2.07786 R5 2.73483 -0.00745 -0.00214 -0.01076 -0.01283 2.72200 R6 2.05090 -0.00130 -0.00034 -0.00373 -0.00408 2.04682 R7 2.78898 -0.00717 -0.00372 -0.02041 -0.02404 2.76494 R8 2.30088 0.02413 0.00275 0.02189 0.02464 2.32552 R9 2.65109 0.00183 0.00058 0.00407 0.00467 2.65576 R10 2.05584 -0.00098 0.00801 -0.00625 0.00176 2.05760 R11 2.57721 -0.00144 0.00070 -0.00129 -0.00066 2.57654 R12 2.05319 -0.00145 -0.00159 -0.00335 -0.00494 2.04825 R13 2.04269 -0.00038 -0.00107 -0.00094 -0.00200 2.04068 A1 2.08808 -0.00018 -0.00283 0.00276 -0.00030 2.08778 A2 1.92773 0.00042 0.00037 0.00301 0.00344 1.93117 A3 1.89821 0.00035 -0.00336 0.00397 0.00055 1.89876 A4 1.87136 -0.00030 0.00464 -0.00328 0.00146 1.87283 A5 1.89302 0.00012 -0.00257 0.00111 -0.00160 1.89143 A6 1.75620 -0.00047 0.00550 -0.00988 -0.00437 1.75183 A7 2.16352 -0.00225 -0.00395 -0.01336 -0.01730 2.14622 A8 2.05253 0.00129 0.00013 0.00826 0.00836 2.06089 A9 2.06710 0.00097 0.00381 0.00519 0.00897 2.07607 A10 1.92836 0.00545 0.00991 0.02031 0.03027 1.95863 A11 2.20025 -0.00325 -0.00451 -0.01272 -0.01742 2.18283 A12 2.15434 -0.00221 -0.00506 -0.00813 -0.01338 2.14095 A13 2.21224 -0.00266 -0.00716 -0.01094 -0.01810 2.19414 A14 2.00468 0.00127 0.00551 0.00405 0.00945 2.01413 A15 2.06582 0.00139 0.00214 0.00655 0.00857 2.07439 A16 2.11237 -0.00029 0.00070 0.00037 0.00098 2.11335 A17 2.07457 0.00031 -0.00189 0.00106 -0.00079 2.07378 A18 2.09619 -0.00002 0.00119 -0.00146 -0.00023 2.09596 A19 2.06057 -0.00009 0.00387 -0.00035 0.00329 2.06386 A20 2.07335 0.00024 -0.00165 0.00107 -0.00050 2.07285 A21 2.14891 -0.00015 -0.00208 -0.00100 -0.00300 2.14591 D1 0.03056 0.00050 -0.00761 0.03472 0.02705 0.05761 D2 -3.10220 0.00034 -0.00722 0.02279 0.01554 -3.08666 D3 2.21483 0.00032 -0.00300 0.03526 0.03221 2.24704 D4 -0.91793 0.00016 -0.00261 0.02334 0.02069 -0.89724 D5 -2.15655 0.00015 0.00194 0.02717 0.02904 -2.12751 D6 0.99387 -0.00000 0.00234 0.01525 0.01753 1.01140 D7 -0.05458 -0.00044 0.00803 -0.03253 -0.02458 -0.07916 D8 3.11460 -0.00029 0.00438 -0.02153 -0.01718 3.09742 D9 -2.26541 -0.00061 0.00540 -0.03592 -0.03056 -2.29597 D10 0.90376 -0.00045 0.00176 -0.02492 -0.02316 0.88061 D11 2.13499 0.00001 -0.00185 -0.02366 -0.02555 2.10945 D12 -0.97902 0.00017 -0.00549 -0.01266 -0.01814 -0.99716 D13 0.00630 -0.00026 0.00169 -0.01806 -0.01643 -0.01012 D14 -3.11192 0.00021 -0.00586 0.00762 0.00173 -3.11019 D15 3.13900 -0.00010 0.00127 -0.00602 -0.00483 3.13417 D16 0.02077 0.00037 -0.00627 0.01965 0.01333 0.03410 D17 -0.02204 0.00006 0.00380 0.00120 0.00507 -0.01697 D18 -3.13114 0.00023 -0.00590 0.01371 0.00787 -3.12327 D19 3.09692 -0.00042 0.01112 -0.02376 -0.01267 3.08425 D20 -0.01218 -0.00024 0.00142 -0.01125 -0.00987 -0.02205 D21 -0.00200 -0.00009 -0.00316 -0.00127 -0.00434 -0.00635 D22 -3.13249 -0.00005 -0.00264 0.00233 -0.00025 -3.13275 D23 3.10608 -0.00027 0.00698 -0.01423 -0.00724 3.09885 D24 -0.02441 -0.00023 0.00750 -0.01063 -0.00315 -0.02755 D25 0.04101 0.00023 -0.00309 0.01662 0.01355 0.05456 D26 -3.12944 0.00007 0.00075 0.00514 0.00587 -3.12357 D27 -3.11182 0.00019 -0.00362 0.01299 0.00941 -3.10241 D28 0.00091 0.00003 0.00021 0.00151 0.00173 0.00264 Item Value Threshold Converged? Maximum Force 0.024134 0.000450 NO RMS Force 0.003524 0.000300 NO Maximum Displacement 0.041222 0.001800 NO RMS Displacement 0.014039 0.001200 NO Predicted change in Energy=-6.986084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049264 -0.017264 0.016839 2 6 0 -0.014180 -0.018101 1.467019 3 6 0 1.158446 0.013207 2.302951 4 6 0 2.395026 0.031552 1.521085 5 6 0 2.479382 0.001537 0.118572 6 6 0 1.356845 -0.056865 -0.653109 7 1 0 1.387059 -0.097535 -1.731803 8 1 0 3.458474 0.011230 -0.346284 9 1 0 3.315405 0.037448 2.102836 10 8 0 1.150796 -0.017924 3.533148 11 1 0 -0.990919 -0.040951 1.934600 12 35 0 -1.072386 -1.535273 -0.752525 13 1 0 -0.507804 0.851944 -0.361554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451567 0.000000 3 C 2.541165 1.440422 0.000000 4 C 2.787066 2.410324 1.463141 0.000000 5 C 2.432319 2.834880 2.552748 1.405368 0.000000 6 C 1.469750 2.525104 2.963539 2.410966 1.363448 7 H 2.203154 3.493170 4.042743 3.407923 2.151016 8 H 3.428612 3.917684 3.508359 2.149047 1.083885 9 H 3.875829 3.390204 2.166358 1.088837 2.153492 10 O 3.684807 2.371932 1.230614 2.366211 3.663994 11 H 2.181823 1.083132 2.181373 3.411873 3.916983 12 Br 2.038227 2.889287 4.087828 4.432515 3.966818 13 H 1.099559 2.084304 3.252608 3.555811 3.142768 6 7 8 9 10 6 C 0.000000 7 H 1.079883 0.000000 8 H 2.125000 2.494444 0.000000 9 H 3.382320 4.294321 2.453436 0.000000 10 O 4.191506 5.270851 4.514003 2.595070 0.000000 11 H 3.494065 4.370411 5.000226 4.310322 2.672607 12 Br 2.845476 3.012465 4.804726 5.466191 5.060818 13 H 2.094720 2.523806 4.054429 4.620990 4.321612 11 12 13 11 H 0.000000 12 Br 3.075756 0.000000 13 H 2.510575 2.484032 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171847 0.203048 0.703851 2 6 0 0.774366 -0.881021 0.512742 3 6 0 2.105229 -0.678641 0.000235 4 6 0 2.371193 0.726398 -0.309457 5 6 0 1.459826 1.785885 -0.161275 6 6 0 0.195118 1.567428 0.298920 7 1 0 -0.534282 2.356096 0.409041 8 1 0 1.773656 2.786967 -0.433587 9 1 0 3.358501 0.935829 -0.718025 10 8 0 2.926632 -1.571389 -0.206428 11 1 0 0.459213 -1.884418 0.771677 12 35 0 -1.954199 -0.233918 -0.183083 13 1 0 -0.476505 0.225175 1.760128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9670139 0.8092039 0.6683925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 526.7842044643 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.66D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001084 -0.000007 0.001552 Ang= -0.22 deg. 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) = -2881.00514209 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000228404 -0.001927223 -0.001143469 2 6 0.003330588 0.000280137 0.003325026 3 6 -0.001134982 0.000538169 -0.014167986 4 6 -0.000821783 0.000598725 0.002181778 5 6 -0.000469716 -0.000273705 -0.000467627 6 6 0.000030361 0.000306115 0.000972006 7 1 0.000087083 -0.000123712 -0.000350696 8 1 0.000109665 0.000051823 -0.000406329 9 1 -0.001952849 -0.000121858 -0.000950298 10 8 -0.000525295 -0.000605839 0.010615764 11 1 0.000571302 -0.000019054 0.000337109 12 35 0.000414526 0.001202501 0.000211602 13 1 0.000132696 0.000093923 -0.000156882 ------------------------------------------------------------------- Cartesian Forces: Max 0.014167986 RMS 0.003027680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010630742 RMS 0.001573368 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.93D-04 DEPred=-6.99D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2839D-01 Trust test= 1.28D+00 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01003 0.01584 0.01628 0.01708 0.01987 Eigenvalues --- 0.02020 0.02333 0.02436 0.04684 0.06392 Eigenvalues --- 0.11783 0.13878 0.15924 0.15992 0.15996 Eigenvalues --- 0.16169 0.18668 0.20287 0.22000 0.22638 Eigenvalues --- 0.25127 0.32104 0.32404 0.33745 0.34334 Eigenvalues --- 0.36072 0.36837 0.37100 0.38432 0.39223 Eigenvalues --- 0.53232 0.57712 1.02973 RFO step: Lambda=-1.81400809D-04 EMin= 1.00334558D-02 Quartic linear search produced a step of 0.43283. Iteration 1 RMS(Cart)= 0.01220975 RMS(Int)= 0.00010765 Iteration 2 RMS(Cart)= 0.00010632 RMS(Int)= 0.00002766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74306 0.00099 -0.00058 0.00298 0.00239 2.74546 R2 2.77743 -0.00080 -0.00042 -0.00207 -0.00252 2.77491 R3 3.85169 -0.00120 -0.00106 -0.00298 -0.00404 3.84765 R4 2.07786 0.00006 0.00106 -0.00020 0.00087 2.07873 R5 2.72200 -0.00466 -0.00555 -0.00632 -0.01185 2.71016 R6 2.04682 -0.00037 -0.00176 -0.00011 -0.00188 2.04494 R7 2.76494 -0.00230 -0.01040 -0.00316 -0.01354 2.75140 R8 2.32552 0.01063 0.01066 0.00632 0.01698 2.34251 R9 2.65576 0.00039 0.00202 -0.00055 0.00147 2.65723 R10 2.05760 -0.00216 0.00076 -0.00649 -0.00573 2.05188 R11 2.57654 -0.00109 -0.00029 -0.00081 -0.00112 2.57543 R12 2.04825 0.00027 -0.00214 0.00212 -0.00002 2.04823 R13 2.04068 0.00036 -0.00087 0.00136 0.00049 2.04118 A1 2.08778 -0.00016 -0.00013 0.00027 0.00005 2.08782 A2 1.93117 0.00033 0.00149 0.00596 0.00740 1.93857 A3 1.89876 0.00012 0.00024 -0.00402 -0.00377 1.89499 A4 1.87283 0.00014 0.00063 0.00649 0.00711 1.87994 A5 1.89143 -0.00018 -0.00069 -0.00695 -0.00766 1.88377 A6 1.75183 -0.00028 -0.00189 -0.00242 -0.00429 1.74754 A7 2.14622 0.00035 -0.00749 0.00301 -0.00448 2.14174 A8 2.06089 0.00039 0.00362 0.00254 0.00614 2.06703 A9 2.07607 -0.00074 0.00388 -0.00554 -0.00167 2.07440 A10 1.95863 0.00028 0.01310 -0.00507 0.00805 1.96668 A11 2.18283 -0.00069 -0.00754 0.00050 -0.00708 2.17575 A12 2.14095 0.00040 -0.00579 0.00468 -0.00116 2.13980 A13 2.19414 0.00050 -0.00784 0.00579 -0.00205 2.19209 A14 2.01413 -0.00049 0.00409 -0.00482 -0.00075 2.01338 A15 2.07439 -0.00001 0.00371 -0.00122 0.00247 2.07686 A16 2.11335 -0.00046 0.00042 -0.00181 -0.00143 2.11192 A17 2.07378 0.00056 -0.00034 0.00286 0.00253 2.07631 A18 2.09596 -0.00009 -0.00010 -0.00099 -0.00107 2.09489 A19 2.06386 -0.00050 0.00142 -0.00218 -0.00083 2.06303 A20 2.07285 0.00033 -0.00022 0.00121 0.00102 2.07388 A21 2.14591 0.00017 -0.00130 0.00099 -0.00028 2.14563 D1 0.05761 -0.00009 0.01171 -0.00274 0.00892 0.06653 D2 -3.08666 -0.00009 0.00673 -0.00039 0.00629 -3.08037 D3 2.24704 0.00029 0.01394 0.01260 0.02652 2.27356 D4 -0.89724 0.00029 0.00896 0.01495 0.02390 -0.87334 D5 -2.12751 0.00019 0.01257 0.01060 0.02314 -2.10437 D6 1.01140 0.00018 0.00759 0.01295 0.02051 1.03192 D7 -0.07916 0.00008 -0.01064 0.00107 -0.00960 -0.08876 D8 3.09742 0.00010 -0.00744 0.00051 -0.00694 3.09048 D9 -2.29597 -0.00039 -0.01323 -0.01371 -0.02699 -2.32296 D10 0.88061 -0.00037 -0.01002 -0.01427 -0.02432 0.85629 D11 2.10945 -0.00005 -0.01106 -0.01085 -0.02193 2.08752 D12 -0.99716 -0.00003 -0.00785 -0.01141 -0.01926 -1.01643 D13 -0.01012 0.00012 -0.00711 0.00722 0.00010 -0.01003 D14 -3.11019 0.00018 0.00075 0.00416 0.00490 -3.10530 D15 3.13417 0.00013 -0.00209 0.00485 0.00273 3.13690 D16 0.03410 0.00018 0.00577 0.00178 0.00752 0.04163 D17 -0.01697 -0.00013 0.00219 -0.01125 -0.00902 -0.02599 D18 -3.12327 0.00003 0.00340 -0.00266 0.00077 -3.12250 D19 3.08425 -0.00021 -0.00548 -0.00837 -0.01388 3.07037 D20 -0.02205 -0.00005 -0.00427 0.00021 -0.00408 -0.02614 D21 -0.00635 0.00009 -0.00188 0.01046 0.00861 0.00226 D22 -3.13275 0.00003 -0.00011 0.00623 0.00612 -3.12662 D23 3.09885 -0.00008 -0.00313 0.00155 -0.00157 3.09727 D24 -0.02755 -0.00014 -0.00136 -0.00268 -0.00406 -0.03161 D25 0.05456 -0.00006 0.00587 -0.00457 0.00128 0.05585 D26 -3.12357 -0.00009 0.00254 -0.00399 -0.00147 -3.12505 D27 -3.10241 0.00001 0.00407 -0.00026 0.00382 -3.09859 D28 0.00264 -0.00001 0.00075 0.00033 0.00106 0.00370 Item Value Threshold Converged? Maximum Force 0.010631 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.040103 0.001800 NO RMS Displacement 0.012202 0.001200 NO Predicted change in Energy=-1.763150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051802 -0.024797 0.017444 2 6 0 -0.011273 -0.025599 1.468907 3 6 0 1.159935 0.014710 2.295613 4 6 0 2.392832 0.042162 1.521612 5 6 0 2.479600 0.002082 0.118719 6 6 0 1.357913 -0.066216 -0.652341 7 1 0 1.388742 -0.113470 -1.731011 8 1 0 3.458151 0.014281 -0.347196 9 1 0 3.308243 0.054362 2.105434 10 8 0 1.149864 -0.021519 3.534645 11 1 0 -0.983971 -0.052962 1.942333 12 35 0 -1.093608 -1.514783 -0.765908 13 1 0 -0.492820 0.854754 -0.356475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452834 0.000000 3 C 2.533688 1.434153 0.000000 4 C 2.783420 2.405637 1.455976 0.000000 5 C 2.430058 2.833412 2.545692 1.406145 0.000000 6 C 1.468419 2.525077 2.955703 2.410161 1.362858 7 H 2.202809 3.493886 4.035157 3.407635 2.150541 8 H 3.426033 3.916212 3.502319 2.151307 1.083875 9 H 3.869157 3.380938 2.157074 1.085806 2.153235 10 O 3.684624 2.369711 1.239602 2.366712 3.665693 11 H 2.186051 1.082138 2.173872 3.404240 3.914706 12 Br 2.036089 2.895430 4.097647 4.451077 3.981363 13 H 1.100018 2.083010 3.235869 3.537584 3.128601 6 7 8 9 10 6 C 0.000000 7 H 1.080145 0.000000 8 H 2.123816 2.492733 0.000000 9 H 3.379889 4.293130 2.457533 0.000000 10 O 4.192391 5.271874 4.516432 2.589788 0.000000 11 H 3.495273 4.373430 4.997890 4.296652 2.662649 12 Br 2.849771 3.009512 4.819944 5.484807 5.075210 13 H 2.088285 2.523309 4.039388 4.598881 4.313592 11 12 13 11 H 0.000000 12 Br 3.079530 0.000000 13 H 2.519860 2.478565 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169889 0.202533 0.684845 2 6 0 0.777243 -0.882953 0.496730 3 6 0 2.107368 -0.674118 0.002816 4 6 0 2.383092 0.724450 -0.293582 5 6 0 1.469920 1.785180 -0.158625 6 6 0 0.199704 1.565963 0.283954 7 1 0 -0.531270 2.354729 0.385138 8 1 0 1.786418 2.787227 -0.424174 9 1 0 3.373515 0.929612 -0.688481 10 8 0 2.931565 -1.576167 -0.206035 11 1 0 0.464302 -1.888636 0.745111 12 35 0 -1.962398 -0.232269 -0.177429 13 1 0 -0.466171 0.229476 1.743868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9851425 0.8050154 0.6645819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 526.4687849971 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.63D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000145 0.000621 Ang= -0.07 deg. 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) = -2881.00535107 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000903916 -0.002145411 -0.001133029 2 6 0.002095163 0.000486405 0.000548808 3 6 -0.001889171 0.000300104 -0.000745428 4 6 0.000172587 0.000041653 -0.000635859 5 6 -0.000011618 -0.000055199 0.000171994 6 6 0.000094666 0.000214427 0.000432184 7 1 -0.000002942 -0.000041658 -0.000171837 8 1 0.000182304 0.000035923 -0.000147400 9 1 -0.000151330 0.000143584 -0.000143792 10 8 -0.000024336 -0.000395008 0.001037516 11 1 -0.000148680 -0.000005165 0.000157038 12 35 0.000512503 0.001060142 0.000494336 13 1 0.000074769 0.000360203 0.000135469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145411 RMS 0.000712027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534930 RMS 0.000348860 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 Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.09D-04 DEPred=-1.76D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 1.4270D+00 2.3752D-01 Trust test= 1.19D+00 RLast= 7.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00896 0.01581 0.01634 0.01710 0.01987 Eigenvalues --- 0.02022 0.02295 0.02422 0.04383 0.06420 Eigenvalues --- 0.11769 0.13629 0.15926 0.15988 0.16004 Eigenvalues --- 0.16111 0.18774 0.21644 0.22017 0.23728 Eigenvalues --- 0.25076 0.31962 0.32364 0.33691 0.34207 Eigenvalues --- 0.36779 0.36812 0.37494 0.38418 0.38855 Eigenvalues --- 0.50543 0.55930 0.99588 RFO step: Lambda=-4.24467119D-05 EMin= 8.95581710D-03 Quartic linear search produced a step of 0.21129. Iteration 1 RMS(Cart)= 0.00743285 RMS(Int)= 0.00003831 Iteration 2 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74546 0.00032 0.00051 0.00053 0.00104 2.74650 R2 2.77491 -0.00009 -0.00053 0.00012 -0.00041 2.77450 R3 3.84765 -0.00125 -0.00085 -0.00915 -0.01000 3.83765 R4 2.07873 0.00021 0.00018 0.00072 0.00091 2.07964 R5 2.71016 -0.00153 -0.00250 -0.00237 -0.00487 2.70528 R6 2.04494 0.00020 -0.00040 0.00070 0.00030 2.04524 R7 2.75140 0.00060 -0.00286 0.00191 -0.00096 2.75044 R8 2.34251 0.00105 0.00359 0.00044 0.00403 2.34653 R9 2.65723 -0.00010 0.00031 -0.00022 0.00009 2.65732 R10 2.05188 -0.00020 -0.00121 0.00089 -0.00032 2.05155 R11 2.57543 -0.00013 -0.00024 0.00012 -0.00012 2.57531 R12 2.04823 0.00023 -0.00000 0.00040 0.00040 2.04863 R13 2.04118 0.00017 0.00010 0.00029 0.00040 2.04157 A1 2.08782 -0.00020 0.00001 -0.00107 -0.00108 2.08674 A2 1.93857 0.00001 0.00156 0.00185 0.00339 1.94197 A3 1.89499 -0.00012 -0.00080 -0.00379 -0.00461 1.89038 A4 1.87994 0.00037 0.00150 0.00446 0.00594 1.88588 A5 1.88377 -0.00001 -0.00162 -0.00212 -0.00376 1.88001 A6 1.74754 -0.00003 -0.00091 0.00084 -0.00005 1.74749 A7 2.14174 0.00063 -0.00095 0.00200 0.00106 2.14280 A8 2.06703 -0.00024 0.00130 -0.00105 0.00024 2.06727 A9 2.07440 -0.00040 -0.00035 -0.00094 -0.00129 2.07311 A10 1.96668 -0.00047 0.00170 -0.00147 0.00023 1.96690 A11 2.17575 0.00020 -0.00150 0.00080 -0.00070 2.17505 A12 2.13980 0.00026 -0.00024 0.00049 0.00024 2.14003 A13 2.19209 0.00027 -0.00043 0.00047 0.00002 2.19211 A14 2.01338 -0.00009 -0.00016 0.00042 0.00026 2.01364 A15 2.07686 -0.00018 0.00052 -0.00083 -0.00031 2.07655 A16 2.11192 -0.00015 -0.00030 -0.00025 -0.00056 2.11136 A17 2.07631 0.00013 0.00054 0.00012 0.00065 2.07696 A18 2.09489 0.00002 -0.00023 0.00015 -0.00008 2.09481 A19 2.06303 -0.00009 -0.00018 0.00004 -0.00014 2.06289 A20 2.07388 0.00003 0.00022 -0.00020 0.00001 2.07389 A21 2.14563 0.00005 -0.00006 0.00002 -0.00004 2.14559 D1 0.06653 -0.00017 0.00188 -0.00014 0.00175 0.06829 D2 -3.08037 -0.00012 0.00133 0.00280 0.00413 -3.07623 D3 2.27356 0.00021 0.00560 0.00725 0.01286 2.28642 D4 -0.87334 0.00025 0.00505 0.01019 0.01525 -0.85809 D5 -2.10437 0.00011 0.00489 0.00716 0.01204 -2.09233 D6 1.03192 0.00016 0.00433 0.01010 0.01442 1.04634 D7 -0.08876 0.00010 -0.00203 -0.00361 -0.00564 -0.09440 D8 3.09048 0.00014 -0.00147 0.00033 -0.00114 3.08934 D9 -2.32296 -0.00011 -0.00570 -0.00969 -0.01540 -2.33835 D10 0.85629 -0.00007 -0.00514 -0.00574 -0.01089 0.84539 D11 2.08752 -0.00023 -0.00463 -0.01167 -0.01630 2.07122 D12 -1.01643 -0.00019 -0.00407 -0.00773 -0.01179 -1.02822 D13 -0.01003 0.00015 0.00002 0.00414 0.00416 -0.00586 D14 -3.10530 0.00022 0.00103 0.00840 0.00943 -3.09586 D15 3.13690 0.00011 0.00058 0.00119 0.00177 3.13867 D16 0.04163 0.00018 0.00159 0.00545 0.00704 0.04866 D17 -0.02599 -0.00008 -0.00191 -0.00514 -0.00705 -0.03304 D18 -3.12250 -0.00010 0.00016 -0.00655 -0.00639 -3.12889 D19 3.07037 -0.00015 -0.00293 -0.00929 -0.01222 3.05815 D20 -0.02614 -0.00017 -0.00086 -0.01069 -0.01156 -0.03770 D21 0.00226 0.00000 0.00182 0.00167 0.00349 0.00575 D22 -3.12662 -0.00003 0.00129 0.00077 0.00206 -3.12456 D23 3.09727 0.00002 -0.00033 0.00316 0.00282 3.10009 D24 -0.03161 -0.00001 -0.00086 0.00225 0.00139 -0.03022 D25 0.05585 0.00000 0.00027 0.00295 0.00322 0.05906 D26 -3.12505 -0.00005 -0.00031 -0.00117 -0.00148 -3.12653 D27 -3.09859 0.00003 0.00081 0.00386 0.00467 -3.09392 D28 0.00370 -0.00001 0.00022 -0.00026 -0.00003 0.00367 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.026170 0.001800 NO RMS Displacement 0.007427 0.001200 NO Predicted change in Energy=-2.738901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052626 -0.029909 0.016758 2 6 0 -0.009524 -0.028232 1.468813 3 6 0 1.159198 0.014618 2.294438 4 6 0 2.391958 0.047596 1.521388 5 6 0 2.479993 0.002144 0.118690 6 6 0 1.358798 -0.073419 -0.652299 7 1 0 1.390062 -0.123626 -1.731033 8 1 0 3.458706 0.017394 -0.347282 9 1 0 3.306891 0.068211 2.105406 10 8 0 1.148339 -0.029218 3.535349 11 1 0 -0.981844 -0.058026 1.943231 12 35 0 -1.105977 -1.501407 -0.768394 13 1 0 -0.483817 0.856876 -0.353290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453386 0.000000 3 C 2.532649 1.431573 0.000000 4 C 2.782516 2.403254 1.455470 0.000000 5 C 2.429718 2.832216 2.545296 1.406192 0.000000 6 C 1.468202 2.524572 2.954801 2.409768 1.362795 7 H 2.202792 3.493846 4.034455 3.407544 2.150638 8 H 3.425806 3.915214 3.502346 2.151927 1.084086 9 H 3.868116 3.378337 2.156662 1.085635 2.152943 10 O 3.685251 2.368801 1.241732 2.368233 3.667130 11 H 2.186828 1.082297 2.170872 3.401713 3.913679 12 Br 2.030796 2.894400 4.100035 4.458482 3.988328 13 H 1.100497 2.080488 3.227903 3.526958 3.120497 6 7 8 9 10 6 C 0.000000 7 H 1.080354 0.000000 8 H 2.123887 2.492778 0.000000 9 H 3.379358 4.292936 2.457907 0.000000 10 O 4.193166 5.272772 4.518273 2.591056 0.000000 11 H 3.495085 4.373838 4.997061 4.293656 2.659577 12 Br 2.850920 3.009181 4.829122 5.495073 5.076562 13 H 2.085686 2.524081 4.030912 4.586572 4.309363 11 12 13 11 H 0.000000 12 Br 3.074356 0.000000 13 H 2.521722 2.474044 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171584 0.204759 0.673535 2 6 0 0.776372 -0.881633 0.490614 3 6 0 2.107410 -0.675280 0.005682 4 6 0 2.389154 0.723017 -0.283766 5 6 0 1.476281 1.785128 -0.157431 6 6 0 0.201731 1.567007 0.272869 7 1 0 -0.529131 2.356844 0.368598 8 1 0 1.796661 2.787389 -0.418334 9 1 0 3.384283 0.927506 -0.666526 10 8 0 2.929091 -1.581576 -0.207310 11 1 0 0.460814 -1.887741 0.734616 12 35 0 -1.964565 -0.231566 -0.174387 13 1 0 -0.461763 0.235436 1.734642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9904967 0.8043332 0.6633891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 526.5267214456 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.61D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000367 0.000035 0.000567 Ang= 0.08 deg. 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) = -2881.00539192 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000629852 -0.001740650 -0.000988608 2 6 0.000681728 0.000474012 0.000238339 3 6 -0.000878748 -0.000290542 0.001802930 4 6 0.000510756 0.000310626 -0.000560674 5 6 0.000008894 -0.000035829 0.000319399 6 6 -0.000008700 0.000392477 0.000059930 7 1 -0.000010820 -0.000055655 -0.000044287 8 1 0.000062225 -0.000013110 -0.000026899 9 1 -0.000055475 0.000065289 -0.000077915 10 8 0.000052408 -0.000076573 -0.001207539 11 1 -0.000141640 0.000054379 0.000003655 12 35 0.000171720 0.000471693 0.000297990 13 1 0.000237505 0.000443883 0.000183677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802930 RMS 0.000562304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204501 RMS 0.000237144 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 2 3 4 5 6 7 DE= -4.08D-05 DEPred=-2.74D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 1.4270D+00 1.4662D-01 Trust test= 1.49D+00 RLast= 4.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00558 0.01576 0.01622 0.01709 0.01908 Eigenvalues --- 0.02013 0.02244 0.02438 0.03640 0.06437 Eigenvalues --- 0.11711 0.12936 0.15935 0.15989 0.16017 Eigenvalues --- 0.16252 0.18886 0.21583 0.22099 0.22703 Eigenvalues --- 0.25089 0.31913 0.32429 0.33614 0.34158 Eigenvalues --- 0.36705 0.36825 0.38305 0.38413 0.40671 Eigenvalues --- 0.52450 0.57344 1.11159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.58429223D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60963 -1.60963 Iteration 1 RMS(Cart)= 0.01262497 RMS(Int)= 0.00011537 Iteration 2 RMS(Cart)= 0.00011862 RMS(Int)= 0.00003145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74650 0.00036 0.00168 0.00115 0.00285 2.74935 R2 2.77450 -0.00003 -0.00066 0.00006 -0.00057 2.77393 R3 3.83765 -0.00056 -0.01610 0.00180 -0.01430 3.82335 R4 2.07964 0.00018 0.00146 0.00010 0.00156 2.08120 R5 2.70528 -0.00024 -0.00785 0.00239 -0.00546 2.69982 R6 2.04524 0.00013 0.00048 -0.00005 0.00043 2.04568 R7 2.75044 0.00064 -0.00154 0.00188 0.00031 2.75075 R8 2.34653 -0.00120 0.00648 -0.00382 0.00266 2.34920 R9 2.65732 -0.00016 0.00014 -0.00027 -0.00014 2.65717 R10 2.05155 -0.00009 -0.00052 -0.00062 -0.00114 2.05041 R11 2.57531 0.00014 -0.00019 0.00029 0.00011 2.57542 R12 2.04863 0.00007 0.00064 -0.00033 0.00031 2.04893 R13 2.04157 0.00005 0.00064 -0.00020 0.00044 2.04201 A1 2.08674 -0.00012 -0.00174 -0.00007 -0.00189 2.08485 A2 1.94197 -0.00010 0.00546 -0.00040 0.00500 1.94697 A3 1.89038 -0.00013 -0.00742 -0.00151 -0.00903 1.88135 A4 1.88588 0.00040 0.00956 0.00140 0.01092 1.89680 A5 1.88001 -0.00013 -0.00605 -0.00231 -0.00846 1.87155 A6 1.74749 0.00010 -0.00008 0.00342 0.00341 1.75090 A7 2.14280 0.00029 0.00171 0.00004 0.00175 2.14455 A8 2.06727 -0.00020 0.00038 -0.00110 -0.00072 2.06655 A9 2.07311 -0.00009 -0.00208 0.00106 -0.00103 2.07208 A10 1.96690 -0.00028 0.00036 -0.00050 -0.00019 1.96671 A11 2.17505 0.00019 -0.00112 0.00093 -0.00017 2.17488 A12 2.14003 0.00010 0.00038 0.00006 0.00045 2.14049 A13 2.19211 0.00005 0.00004 -0.00062 -0.00064 2.19147 A14 2.01364 0.00001 0.00042 0.00022 0.00066 2.01430 A15 2.07655 -0.00007 -0.00050 0.00015 -0.00033 2.07621 A16 2.11136 0.00009 -0.00090 0.00112 0.00020 2.11156 A17 2.07696 -0.00004 0.00105 -0.00076 0.00030 2.07726 A18 2.09481 -0.00004 -0.00013 -0.00036 -0.00048 2.09433 A19 2.06289 -0.00002 -0.00022 -0.00008 -0.00029 2.06260 A20 2.07389 -0.00000 0.00002 0.00004 0.00004 2.07393 A21 2.14559 0.00002 -0.00007 0.00007 -0.00002 2.14557 D1 0.06829 -0.00022 0.00282 -0.00349 -0.00065 0.06763 D2 -3.07623 -0.00020 0.00665 -0.00428 0.00239 -3.07384 D3 2.28642 0.00015 0.02071 -0.00189 0.01883 2.30525 D4 -0.85809 0.00018 0.02454 -0.00269 0.02187 -0.83622 D5 -2.09233 0.00016 0.01938 0.00114 0.02047 -2.07185 D6 1.04634 0.00019 0.02321 0.00035 0.02352 1.06986 D7 -0.09440 0.00011 -0.00908 -0.00018 -0.00927 -0.10368 D8 3.08934 0.00013 -0.00183 -0.00080 -0.00264 3.08671 D9 -2.33835 -0.00003 -0.02479 -0.00092 -0.02575 -2.36410 D10 0.84539 -0.00002 -0.01753 -0.00154 -0.01911 0.82628 D11 2.07122 -0.00027 -0.02623 -0.00440 -0.03059 2.04063 D12 -1.02822 -0.00025 -0.01898 -0.00502 -0.02396 -1.05217 D13 -0.00586 0.00022 0.00670 0.00695 0.01365 0.00779 D14 -3.09586 0.00012 0.01518 -0.00356 0.01162 -3.08425 D15 3.13867 0.00019 0.00285 0.00775 0.01059 -3.13392 D16 0.04866 0.00009 0.01133 -0.00276 0.00857 0.05723 D17 -0.03304 -0.00014 -0.01134 -0.00782 -0.01916 -0.05220 D18 -3.12889 -0.00011 -0.01028 -0.00134 -0.01162 -3.14051 D19 3.05815 -0.00003 -0.01967 0.00248 -0.01720 3.04096 D20 -0.03770 -0.00000 -0.01861 0.00895 -0.00966 -0.04735 D21 0.00575 0.00004 0.00561 0.00484 0.01046 0.01620 D22 -3.12456 0.00002 0.00331 0.00539 0.00870 -3.11586 D23 3.10009 0.00001 0.00454 -0.00185 0.00269 3.10279 D24 -0.03022 -0.00000 0.00224 -0.00130 0.00094 -0.02928 D25 0.05906 -0.00001 0.00518 -0.00040 0.00478 0.06385 D26 -3.12653 -0.00003 -0.00239 0.00025 -0.00214 -3.12868 D27 -3.09392 0.00000 0.00751 -0.00095 0.00656 -3.08736 D28 0.00367 -0.00001 -0.00006 -0.00031 -0.00037 0.00330 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.044342 0.001800 NO RMS Displacement 0.012616 0.001200 NO Predicted change in Energy=-2.804584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053519 -0.039251 0.015160 2 6 0 -0.007435 -0.033386 1.468763 3 6 0 1.158244 0.010449 2.293631 4 6 0 2.391087 0.058308 1.521179 5 6 0 2.480216 0.003269 0.118971 6 6 0 1.360089 -0.085228 -0.652292 7 1 0 1.392462 -0.141109 -1.730946 8 1 0 3.459017 0.023199 -0.347018 9 1 0 3.305193 0.091676 2.104780 10 8 0 1.146769 -0.041843 3.535620 11 1 0 -0.979827 -0.063727 1.943521 12 35 0 -1.127535 -1.480853 -0.772468 13 1 0 -0.466391 0.861500 -0.347125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454892 0.000000 3 C 2.532650 1.428683 0.000000 4 C 2.782415 2.400846 1.455635 0.000000 5 C 2.429288 2.830492 2.544957 1.406116 0.000000 6 C 1.467900 2.524219 2.954379 2.409883 1.362851 7 H 2.202732 3.494202 4.034234 3.407834 2.150871 8 H 3.425271 3.913636 3.502391 2.152177 1.084248 9 H 3.867432 3.375449 2.156768 1.085031 2.152171 10 O 3.686304 2.367309 1.243142 2.369879 3.667916 11 H 2.187916 1.082526 2.167816 3.399459 3.912207 12 Br 2.023230 2.893596 4.104842 4.473313 4.001643 13 H 1.101322 2.075791 3.215170 3.507257 3.104238 6 7 8 9 10 6 C 0.000000 7 H 1.080586 0.000000 8 H 2.123782 2.492569 0.000000 9 H 3.378782 4.292496 2.457573 0.000000 10 O 4.193565 5.273228 4.519468 2.593053 0.000000 11 H 3.494840 4.374408 4.995744 4.290868 2.656627 12 Br 2.854904 3.010644 4.845578 5.513662 5.079647 13 H 2.079771 2.524979 4.013922 4.563913 4.300467 11 12 13 11 H 0.000000 12 Br 3.067027 0.000000 13 H 2.523236 2.470758 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174293 0.209265 0.654732 2 6 0 0.774560 -0.879864 0.480989 3 6 0 2.107274 -0.679086 0.006968 4 6 0 2.401018 0.720134 -0.266473 5 6 0 1.488569 1.784188 -0.155174 6 6 0 0.206598 1.569159 0.254309 7 1 0 -0.523463 2.361224 0.339803 8 1 0 1.815571 2.786220 -0.409332 9 1 0 3.402844 0.923065 -0.630419 10 8 0 2.924825 -1.590410 -0.208678 11 1 0 0.454121 -1.885381 0.722065 12 35 0 -1.969128 -0.230080 -0.169284 13 1 0 -0.450568 0.248191 1.720128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9990898 0.8025947 0.6610383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 526.4899930386 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.60D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000698 0.000027 0.001112 Ang= 0.15 deg. 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) = -2881.00542982 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000071708 -0.000972092 -0.000237516 2 6 -0.001148019 0.000161578 -0.000483016 3 6 0.000696938 -0.000057749 0.003384230 4 6 0.000320770 -0.000132322 -0.000515355 5 6 0.000091531 0.000065231 0.000466751 6 6 -0.000183903 0.000394833 -0.000355829 7 1 -0.000000717 -0.000106954 0.000090336 8 1 -0.000022458 0.000012651 0.000052737 9 1 0.000273073 0.000194950 0.000150299 10 8 0.000060954 -0.000024752 -0.002606112 11 1 -0.000096452 0.000108990 -0.000141056 12 35 -0.000159102 -0.000085884 0.000035903 13 1 0.000239093 0.000441520 0.000158630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384230 RMS 0.000764022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603225 RMS 0.000396208 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 2 3 4 5 6 7 8 DE= -3.79D-05 DEPred=-2.80D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 1.4270D+00 2.4514D-01 Trust test= 1.35D+00 RLast= 8.17D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00358 0.01543 0.01617 0.01715 0.01866 Eigenvalues --- 0.02014 0.02210 0.02439 0.03525 0.06210 Eigenvalues --- 0.11626 0.13537 0.15938 0.15985 0.16029 Eigenvalues --- 0.16369 0.18959 0.20936 0.21955 0.22707 Eigenvalues --- 0.25117 0.32031 0.32455 0.33370 0.34104 Eigenvalues --- 0.36507 0.36848 0.37386 0.38418 0.40200 Eigenvalues --- 0.54403 0.67878 1.07021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-3.54485071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56472 -0.13120 -0.43352 Iteration 1 RMS(Cart)= 0.01041393 RMS(Int)= 0.00008541 Iteration 2 RMS(Cart)= 0.00007950 RMS(Int)= 0.00004072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74935 0.00002 0.00206 0.00018 0.00227 2.75161 R2 2.77393 0.00007 -0.00050 0.00024 -0.00023 2.77370 R3 3.82335 0.00014 -0.01241 0.00253 -0.00988 3.81347 R4 2.08120 0.00020 0.00127 0.00014 0.00141 2.08261 R5 2.69982 0.00129 -0.00520 0.00296 -0.00224 2.69758 R6 2.04568 0.00002 0.00037 -0.00007 0.00030 2.04598 R7 2.75075 0.00040 -0.00024 0.00169 0.00142 2.75217 R8 2.34920 -0.00260 0.00325 -0.00414 -0.00089 2.34831 R9 2.65717 -0.00024 -0.00004 -0.00029 -0.00036 2.65682 R10 2.05041 0.00032 -0.00078 0.00062 -0.00016 2.05025 R11 2.57542 0.00041 0.00001 0.00027 0.00028 2.57570 R12 2.04893 -0.00004 0.00035 -0.00020 0.00015 2.04908 R13 2.04201 -0.00008 0.00042 -0.00022 0.00020 2.04221 A1 2.08485 0.00006 -0.00154 0.00029 -0.00135 2.08351 A2 1.94697 -0.00015 0.00429 -0.00066 0.00356 1.95053 A3 1.88135 -0.00014 -0.00710 -0.00086 -0.00809 1.87326 A4 1.89680 0.00025 0.00874 0.00025 0.00894 1.90575 A5 1.87155 -0.00018 -0.00641 -0.00112 -0.00767 1.86388 A6 1.75090 0.00017 0.00190 0.00244 0.00443 1.75532 A7 2.14455 -0.00018 0.00145 -0.00027 0.00118 2.14573 A8 2.06655 -0.00008 -0.00030 -0.00088 -0.00118 2.06537 A9 2.07208 0.00026 -0.00114 0.00114 0.00000 2.07208 A10 1.96671 -0.00002 -0.00001 -0.00046 -0.00053 1.96619 A11 2.17488 0.00005 -0.00040 0.00046 0.00009 2.17496 A12 2.14049 -0.00002 0.00036 0.00007 0.00046 2.14095 A13 2.19147 -0.00013 -0.00035 -0.00026 -0.00069 2.19078 A14 2.01430 0.00009 0.00049 0.00026 0.00077 2.01508 A15 2.07621 0.00004 -0.00032 0.00015 -0.00014 2.07607 A16 2.11156 0.00023 -0.00013 0.00071 0.00055 2.11211 A17 2.07726 -0.00015 0.00045 -0.00050 -0.00004 2.07722 A18 2.09433 -0.00007 -0.00031 -0.00021 -0.00050 2.09382 A19 2.06260 0.00005 -0.00023 0.00003 -0.00018 2.06241 A20 2.07393 -0.00002 0.00003 0.00008 0.00008 2.07401 A21 2.14557 -0.00003 -0.00003 -0.00007 -0.00013 2.14544 D1 0.06763 -0.00018 0.00039 -0.00163 -0.00122 0.06641 D2 -3.07384 -0.00019 0.00314 -0.00324 -0.00007 -3.07391 D3 2.30525 0.00010 0.01621 -0.00166 0.01457 2.31982 D4 -0.83622 0.00009 0.01896 -0.00326 0.01572 -0.82050 D5 -2.07185 0.00016 0.01678 0.00044 0.01716 -2.05469 D6 1.06986 0.00015 0.01953 -0.00116 0.01831 1.08817 D7 -0.10368 0.00009 -0.00768 0.00060 -0.00710 -0.11077 D8 3.08671 0.00008 -0.00198 -0.00037 -0.00236 3.08435 D9 -2.36410 -0.00000 -0.02122 0.00104 -0.02023 -2.38433 D10 0.82628 -0.00001 -0.01552 0.00008 -0.01549 0.81079 D11 2.04063 -0.00022 -0.02434 -0.00134 -0.02563 2.01500 D12 -1.05217 -0.00023 -0.01864 -0.00231 -0.02089 -1.07306 D13 0.00779 0.00014 0.00951 0.00141 0.01091 0.01870 D14 -3.08425 0.00009 0.01065 -0.00021 0.01043 -3.07381 D15 -3.13392 0.00015 0.00675 0.00302 0.00976 -3.12416 D16 0.05723 0.00010 0.00789 0.00140 0.00928 0.06651 D17 -0.05220 -0.00004 -0.01388 -0.00030 -0.01417 -0.06637 D18 -3.14051 -0.00013 -0.00933 -0.00353 -0.01285 3.12983 D19 3.04096 0.00001 -0.01501 0.00130 -0.01372 3.02724 D20 -0.04735 -0.00008 -0.01046 -0.00193 -0.01239 -0.05975 D21 0.01620 -0.00002 0.00742 -0.00062 0.00680 0.02301 D22 -3.11586 -0.00004 0.00581 -0.00039 0.00542 -3.11044 D23 3.10279 0.00007 0.00274 0.00272 0.00546 3.10825 D24 -0.02928 0.00006 0.00113 0.00295 0.00408 -0.02520 D25 0.06385 0.00000 0.00410 0.00045 0.00455 0.06840 D26 -3.12868 0.00001 -0.00185 0.00147 -0.00039 -3.12906 D27 -3.08736 0.00002 0.00573 0.00021 0.00595 -3.08142 D28 0.00330 0.00003 -0.00022 0.00123 0.00101 0.00431 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.039056 0.001800 NO RMS Displacement 0.010411 0.001200 NO Predicted change in Energy=-1.723957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053934 -0.046920 0.013867 2 6 0 -0.006486 -0.037530 1.468674 3 6 0 1.157635 0.006612 2.293669 4 6 0 2.390790 0.065675 1.521072 5 6 0 2.480288 0.004052 0.119351 6 6 0 1.361020 -0.094705 -0.652181 7 1 0 1.394479 -0.155478 -1.730643 8 1 0 3.459010 0.028472 -0.346768 9 1 0 3.304574 0.112343 2.104106 10 8 0 1.145961 -0.053389 3.534839 11 1 0 -0.979399 -0.066554 1.942814 12 35 0 -1.145045 -1.465286 -0.775450 13 1 0 -0.451354 0.865712 -0.341575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456091 0.000000 3 C 2.533480 1.427496 0.000000 4 C 2.783027 2.400069 1.456388 0.000000 5 C 2.429180 2.829566 2.545010 1.405926 0.000000 6 C 1.467780 2.524157 2.954601 2.410224 1.363002 7 H 2.202762 3.494602 4.034533 3.408107 2.151025 8 H 3.424951 3.912781 3.502673 2.152047 1.084326 9 H 3.867961 3.374812 2.157883 1.084946 2.151843 10 O 3.686435 2.365887 1.242673 2.370450 3.667326 11 H 2.188378 1.082686 2.166880 3.399048 3.911449 12 Br 2.018003 2.893250 4.109540 4.485531 4.012812 13 H 1.102067 2.071414 3.204904 3.491031 3.090216 6 7 8 9 10 6 C 0.000000 7 H 1.080691 0.000000 8 H 2.123679 2.492235 0.000000 9 H 3.378963 4.292492 2.457167 0.000000 10 O 4.192743 5.272331 4.519267 2.595010 0.000000 11 H 3.494618 4.374641 4.995067 4.290739 2.655536 12 Br 2.859030 3.012835 4.859260 5.529907 5.081412 13 H 2.074507 2.525755 3.998993 4.544878 4.292172 11 12 13 11 H 0.000000 12 Br 3.061511 0.000000 13 H 2.523169 2.470426 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176227 0.213077 0.640100 2 6 0 0.772707 -0.878807 0.474226 3 6 0 2.107627 -0.682996 0.007973 4 6 0 2.410738 0.717287 -0.253560 5 6 0 1.499164 1.782939 -0.153320 6 6 0 0.211375 1.570938 0.239655 7 1 0 -0.517629 2.365013 0.316407 8 1 0 1.831770 2.784703 -0.401522 9 1 0 3.418924 0.919406 -0.599703 10 8 0 2.920359 -1.597331 -0.210417 11 1 0 0.447781 -1.883107 0.715087 12 35 0 -1.973037 -0.228612 -0.165331 13 1 0 -0.439745 0.259422 1.709195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0053329 0.8010578 0.6591387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 526.4086121263 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.60D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000568 0.000003 0.000999 Ang= 0.13 deg. 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) = -2881.00545174 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000470456 -0.000355945 0.000430426 2 6 -0.002134211 -0.000036122 -0.000936061 3 6 0.001769170 -0.000138579 0.002600387 4 6 0.000055666 -0.000065240 -0.000296462 5 6 0.000141497 0.000101285 0.000549377 6 6 -0.000365669 0.000242003 -0.000581799 7 1 0.000001348 -0.000120634 0.000143811 8 1 -0.000059268 0.000022148 0.000076342 9 1 0.000294050 0.000122390 0.000206637 10 8 0.000020470 0.000071464 -0.001942373 11 1 -0.000025571 0.000126043 -0.000170996 12 35 -0.000309496 -0.000310390 -0.000146033 13 1 0.000141557 0.000341577 0.000066743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600387 RMS 0.000737336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986358 RMS 0.000389468 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 2 3 4 5 6 7 8 9 DE= -2.19D-05 DEPred=-1.72D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.4270D+00 2.0218D-01 Trust test= 1.27D+00 RLast= 6.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.01527 0.01621 0.01723 0.01828 Eigenvalues --- 0.02019 0.02255 0.02470 0.03509 0.06208 Eigenvalues --- 0.11569 0.14145 0.15936 0.15984 0.16035 Eigenvalues --- 0.16248 0.18875 0.20665 0.21999 0.23762 Eigenvalues --- 0.25128 0.32315 0.32490 0.33339 0.34138 Eigenvalues --- 0.36050 0.36840 0.37008 0.38447 0.39826 Eigenvalues --- 0.54635 0.77412 0.94815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.55094394D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97358 -0.88902 -0.29856 0.21400 Iteration 1 RMS(Cart)= 0.01003708 RMS(Int)= 0.00007124 Iteration 2 RMS(Cart)= 0.00007191 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75161 -0.00028 0.00222 -0.00129 0.00095 2.75256 R2 2.77370 0.00002 -0.00018 -0.00016 -0.00033 2.77338 R3 3.81347 0.00046 -0.00869 0.00302 -0.00566 3.80781 R4 2.08261 0.00020 0.00131 0.00027 0.00158 2.08419 R5 2.69758 0.00199 -0.00160 0.00294 0.00133 2.69891 R6 2.04598 -0.00006 0.00027 -0.00016 0.00010 2.04608 R7 2.75217 -0.00002 0.00162 -0.00041 0.00119 2.75337 R8 2.34831 -0.00194 -0.00150 -0.00088 -0.00237 2.34594 R9 2.65682 -0.00027 -0.00038 -0.00050 -0.00089 2.65592 R10 2.05025 0.00036 -0.00018 0.00073 0.00055 2.05080 R11 2.57570 0.00052 0.00031 0.00047 0.00078 2.57648 R12 2.04908 -0.00009 0.00008 -0.00003 0.00005 2.04913 R13 2.04221 -0.00014 0.00015 -0.00022 -0.00007 2.04214 A1 2.08351 0.00021 -0.00124 0.00122 -0.00008 2.08343 A2 1.95053 -0.00013 0.00316 -0.00009 0.00302 1.95355 A3 1.87326 -0.00011 -0.00766 0.00026 -0.00747 1.86579 A4 1.90575 0.00007 0.00836 -0.00094 0.00740 1.91314 A5 1.86388 -0.00019 -0.00738 -0.00005 -0.00750 1.85638 A6 1.75532 0.00012 0.00461 -0.00066 0.00399 1.75932 A7 2.14573 -0.00047 0.00107 -0.00143 -0.00037 2.14536 A8 2.06537 0.00007 -0.00126 0.00037 -0.00088 2.06449 A9 2.07208 0.00040 0.00019 0.00106 0.00125 2.07333 A10 1.96619 0.00015 -0.00058 0.00036 -0.00026 1.96592 A11 2.17496 -0.00007 0.00022 -0.00032 -0.00008 2.17489 A12 2.14095 -0.00007 0.00044 0.00002 0.00047 2.14142 A13 2.19078 -0.00017 -0.00073 -0.00000 -0.00078 2.19000 A14 2.01508 0.00007 0.00075 -0.00025 0.00052 2.01560 A15 2.07607 0.00010 -0.00010 0.00031 0.00023 2.07630 A16 2.11211 0.00026 0.00067 0.00016 0.00081 2.11292 A17 2.07722 -0.00017 -0.00015 -0.00016 -0.00030 2.07692 A18 2.09382 -0.00008 -0.00051 0.00000 -0.00050 2.09332 A19 2.06241 0.00004 -0.00017 -0.00042 -0.00059 2.06183 A20 2.07401 -0.00001 0.00008 0.00024 0.00031 2.07432 A21 2.14544 -0.00002 -0.00011 0.00019 0.00007 2.14551 D1 0.06641 -0.00011 -0.00162 0.00104 -0.00057 0.06584 D2 -3.07391 -0.00014 -0.00075 -0.00142 -0.00216 -3.07608 D3 2.31982 0.00007 0.01302 0.00071 0.01374 2.33356 D4 -0.82050 0.00004 0.01389 -0.00175 0.01214 -0.80836 D5 -2.05469 0.00010 0.01587 0.00002 0.01586 -2.03883 D6 1.08817 0.00007 0.01673 -0.00244 0.01426 1.10243 D7 -0.11077 0.00003 -0.00648 -0.00167 -0.00817 -0.11894 D8 3.08435 0.00002 -0.00227 -0.00177 -0.00405 3.08029 D9 -2.38433 -0.00005 -0.01858 -0.00170 -0.02031 -2.40464 D10 0.81079 -0.00006 -0.01437 -0.00180 -0.01620 0.79459 D11 2.01500 -0.00013 -0.02405 -0.00051 -0.02453 1.99046 D12 -1.07306 -0.00014 -0.01984 -0.00061 -0.02042 -1.09348 D13 0.01870 0.00011 0.01089 -0.00023 0.01065 0.02935 D14 -3.07381 0.00002 0.00912 -0.00159 0.00754 -3.06628 D15 -3.12416 0.00014 0.01002 0.00224 0.01225 -3.11191 D16 0.06651 0.00005 0.00825 0.00088 0.00914 0.07565 D17 -0.06637 -0.00004 -0.01391 0.00010 -0.01380 -0.08018 D18 3.12983 -0.00010 -0.01213 -0.00114 -0.01326 3.11657 D19 3.02724 0.00005 -0.01219 0.00142 -0.01078 3.01646 D20 -0.05975 -0.00001 -0.01041 0.00018 -0.01023 -0.06997 D21 0.02301 -0.00001 0.00676 -0.00080 0.00597 0.02898 D22 -3.11044 -0.00002 0.00557 -0.00041 0.00517 -3.10527 D23 3.10825 0.00004 0.00494 0.00046 0.00541 3.11366 D24 -0.02520 0.00004 0.00376 0.00085 0.00461 -0.02059 D25 0.06840 0.00002 0.00415 0.00149 0.00564 0.07404 D26 -3.12906 0.00003 -0.00024 0.00160 0.00135 -3.12771 D27 -3.08142 0.00002 0.00535 0.00110 0.00645 -3.07496 D28 0.00431 0.00003 0.00096 0.00121 0.00216 0.00647 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.037482 0.001800 NO RMS Displacement 0.010036 0.001200 NO Predicted change in Energy=-1.271318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054413 -0.053917 0.013285 2 6 0 -0.006736 -0.042158 1.468547 3 6 0 1.157914 0.001744 2.294028 4 6 0 2.390932 0.072250 1.520983 5 6 0 2.480301 0.005202 0.119976 6 6 0 1.361687 -0.103773 -0.651860 7 1 0 1.396021 -0.170124 -1.729927 8 1 0 3.458820 0.034423 -0.346355 9 1 0 3.304560 0.132178 2.103586 10 8 0 1.146477 -0.063897 3.533655 11 1 0 -0.980436 -0.067633 1.941397 12 35 0 -1.161779 -1.451121 -0.779779 13 1 0 -0.436764 0.869832 -0.335760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456593 0.000000 3 C 2.534285 1.428201 0.000000 4 C 2.783593 2.400969 1.457018 0.000000 5 C 2.428953 2.829530 2.544645 1.405454 0.000000 6 C 1.467607 2.524382 2.954812 2.410720 1.363416 7 H 2.202772 3.494902 4.034656 3.408373 2.151406 8 H 3.424491 3.912776 3.502407 2.151457 1.084352 9 H 3.868779 3.376144 2.159020 1.085235 2.151798 10 O 3.685880 2.365385 1.241417 2.370244 3.665661 11 H 2.188314 1.082741 2.168341 3.400358 3.911468 12 Br 2.015006 2.893833 4.115833 4.498435 4.024324 13 H 1.102905 2.066923 3.195678 3.475557 3.076451 6 7 8 9 10 6 C 0.000000 7 H 1.080653 0.000000 8 H 2.123770 2.492239 0.000000 9 H 3.379780 4.292987 2.456738 0.000000 10 O 4.191234 5.270565 4.517862 2.596318 0.000000 11 H 3.494543 4.374548 4.995119 4.292717 2.656888 12 Br 2.863493 3.014312 4.872847 5.546965 5.085091 13 H 2.069361 2.526720 3.984169 4.526815 4.283792 11 12 13 11 H 0.000000 12 Br 3.058059 0.000000 13 H 2.521877 2.471765 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176867 0.215876 0.626615 2 6 0 0.770594 -0.878989 0.467708 3 6 0 2.108893 -0.686712 0.007553 4 6 0 2.420402 0.714637 -0.241614 5 6 0 1.509763 1.781316 -0.150873 6 6 0 0.216329 1.571909 0.226063 7 1 0 -0.511954 2.367416 0.293752 8 1 0 1.847552 2.782910 -0.392795 9 1 0 3.434826 0.916200 -0.570327 10 8 0 2.917500 -1.602705 -0.212054 11 1 0 0.441628 -1.881532 0.710642 12 35 0 -1.977673 -0.226882 -0.161621 13 1 0 -0.428197 0.269300 1.699172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0125434 0.7989212 0.6569934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 526.2106643875 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.62D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000393 -0.000024 0.000954 Ang= 0.12 deg. 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) = -2881.00547100 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000696282 0.000014031 0.000699377 2 6 -0.001977950 -0.000146090 -0.000865079 3 6 0.001837812 -0.000032678 0.000839125 4 6 -0.000119421 -0.000018727 0.000051228 5 6 0.000140573 0.000078537 0.000373320 6 6 -0.000387970 0.000100936 -0.000509161 7 1 0.000005286 -0.000100187 0.000118144 8 1 -0.000070364 0.000023205 0.000052776 9 1 0.000106215 0.000042799 0.000113453 10 8 -0.000039223 0.000033735 -0.000532847 11 1 0.000060030 0.000106356 -0.000100808 12 35 -0.000272451 -0.000263540 -0.000203042 13 1 0.000021179 0.000161624 -0.000036485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977950 RMS 0.000529250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001646439 RMS 0.000262890 Search for a local minimum. Step number 10 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 2 3 4 5 6 7 8 9 10 DE= -1.93D-05 DEPred=-1.27D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 1.4270D+00 1.8974D-01 Trust test= 1.51D+00 RLast= 6.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.01493 0.01633 0.01723 0.01826 Eigenvalues --- 0.02016 0.02239 0.02454 0.03565 0.06474 Eigenvalues --- 0.11538 0.13902 0.15918 0.15973 0.15997 Eigenvalues --- 0.16169 0.18986 0.20852 0.22040 0.24989 Eigenvalues --- 0.25161 0.32026 0.32538 0.33630 0.34263 Eigenvalues --- 0.36171 0.36818 0.36916 0.38498 0.39510 Eigenvalues --- 0.54435 0.58083 0.95843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.59308297D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02079 -2.00000 1.02463 0.19006 -0.23548 Iteration 1 RMS(Cart)= 0.00858335 RMS(Int)= 0.00004816 Iteration 2 RMS(Cart)= 0.00005078 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75256 -0.00034 -0.00088 0.00019 -0.00068 2.75188 R2 2.77338 -0.00006 -0.00023 -0.00052 -0.00075 2.77262 R3 3.80781 0.00043 0.00089 -0.00189 -0.00100 3.80681 R4 2.08419 0.00014 0.00052 0.00101 0.00153 2.08572 R5 2.69891 0.00165 0.00216 0.00170 0.00386 2.70277 R6 2.04608 -0.00010 -0.00010 -0.00016 -0.00026 2.04583 R7 2.75337 -0.00034 -0.00039 -0.00009 -0.00048 2.75289 R8 2.34594 -0.00053 -0.00049 -0.00087 -0.00135 2.34458 R9 2.65592 -0.00015 -0.00055 -0.00043 -0.00098 2.65495 R10 2.05080 0.00015 0.00059 -0.00019 0.00040 2.05119 R11 2.57648 0.00039 0.00050 0.00066 0.00115 2.57763 R12 2.04913 -0.00009 0.00001 -0.00012 -0.00010 2.04902 R13 2.04214 -0.00011 -0.00015 -0.00014 -0.00030 2.04184 A1 2.08343 0.00024 0.00090 0.00067 0.00157 2.08500 A2 1.95355 -0.00004 0.00063 0.00231 0.00293 1.95648 A3 1.86579 -0.00004 -0.00120 -0.00427 -0.00544 1.86035 A4 1.91314 -0.00007 0.00069 0.00424 0.00490 1.91804 A5 1.85638 -0.00014 -0.00141 -0.00503 -0.00641 1.84997 A6 1.75932 0.00003 -0.00012 0.00123 0.00110 1.76042 A7 2.14536 -0.00048 -0.00120 -0.00113 -0.00234 2.14303 A8 2.06449 0.00018 0.00028 0.00033 0.00061 2.06509 A9 2.07333 0.00030 0.00093 0.00080 0.00172 2.07505 A10 1.96592 0.00020 0.00029 0.00035 0.00065 1.96657 A11 2.17489 -0.00015 -0.00034 -0.00056 -0.00091 2.17398 A12 2.14142 -0.00005 0.00011 0.00029 0.00040 2.14182 A13 2.19000 -0.00013 -0.00014 -0.00058 -0.00072 2.18928 A14 2.01560 0.00002 -0.00013 0.00019 0.00005 2.01565 A15 2.07630 0.00010 0.00028 0.00038 0.00066 2.07696 A16 2.11292 0.00017 0.00016 0.00051 0.00067 2.11359 A17 2.07692 -0.00010 -0.00010 -0.00013 -0.00023 2.07669 A18 2.09332 -0.00007 -0.00006 -0.00038 -0.00044 2.09288 A19 2.06183 -0.00000 -0.00047 -0.00061 -0.00109 2.06074 A20 2.07432 0.00001 0.00024 0.00036 0.00060 2.07493 A21 2.14551 -0.00001 0.00018 0.00018 0.00036 2.14586 D1 0.06584 -0.00003 0.00100 -0.00047 0.00053 0.06637 D2 -3.07608 -0.00007 -0.00105 -0.00260 -0.00366 -3.07973 D3 2.33356 0.00005 0.00364 0.00911 0.01276 2.34633 D4 -0.80836 0.00001 0.00159 0.00699 0.00858 -0.79978 D5 -2.03883 0.00003 0.00315 0.00935 0.01250 -2.02633 D6 1.10243 -0.00001 0.00109 0.00722 0.00832 1.11075 D7 -0.11894 -0.00000 -0.00314 -0.00463 -0.00776 -0.12670 D8 3.08029 -0.00001 -0.00222 -0.00318 -0.00539 3.07491 D9 -2.40464 -0.00009 -0.00572 -0.01321 -0.01892 -2.42356 D10 0.79459 -0.00010 -0.00480 -0.01175 -0.01654 0.77805 D11 1.99046 -0.00002 -0.00518 -0.01404 -0.01922 1.97124 D12 -1.09348 -0.00003 -0.00425 -0.01259 -0.01685 -1.11033 D13 0.02935 0.00005 0.00179 0.00636 0.00816 0.03751 D14 -3.06628 -0.00001 0.00022 0.00441 0.00464 -3.06164 D15 -3.11191 0.00009 0.00385 0.00850 0.01236 -3.09955 D16 0.07565 0.00003 0.00229 0.00655 0.00884 0.08449 D17 -0.08018 -0.00002 -0.00274 -0.00817 -0.01091 -0.09109 D18 3.11657 -0.00005 -0.00298 -0.00771 -0.01070 3.10587 D19 3.01646 0.00003 -0.00123 -0.00628 -0.00751 3.00895 D20 -0.06997 0.00001 -0.00147 -0.00583 -0.00730 -0.07727 D21 0.02898 -0.00001 0.00073 0.00359 0.00431 0.03328 D22 -3.10527 -0.00001 0.00084 0.00325 0.00409 -3.10119 D23 3.11366 0.00001 0.00096 0.00311 0.00407 3.11773 D24 -0.02059 0.00001 0.00108 0.00277 0.00385 -0.01674 D25 0.07404 0.00002 0.00227 0.00314 0.00541 0.07945 D26 -3.12771 0.00003 0.00131 0.00163 0.00294 -3.12476 D27 -3.07496 0.00002 0.00216 0.00349 0.00564 -3.06933 D28 0.00647 0.00003 0.00120 0.00197 0.00317 0.00964 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.030791 0.001800 NO RMS Displacement 0.008582 0.001200 NO Predicted change in Energy=-6.969365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055288 -0.059692 0.013751 2 6 0 -0.007899 -0.046767 1.468553 3 6 0 1.159198 -0.002632 2.294104 4 6 0 2.391278 0.077592 1.520989 5 6 0 2.480358 0.006596 0.120676 6 6 0 1.362055 -0.111279 -0.651379 7 1 0 1.396768 -0.183507 -1.728899 8 1 0 3.458528 0.040123 -0.345970 9 1 0 3.304446 0.148472 2.103475 10 8 0 1.148112 -0.071969 3.532816 11 1 0 -0.981982 -0.067443 1.940536 12 35 0 -1.175961 -1.438991 -0.786045 13 1 0 -0.424783 0.872500 -0.330830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456231 0.000000 3 C 2.534144 1.430244 0.000000 4 C 2.783427 2.402970 1.456765 0.000000 5 C 2.428331 2.830378 2.543489 1.404938 0.000000 6 C 1.467208 2.524885 2.954458 2.411255 1.364025 7 H 2.202663 3.495066 4.034068 3.408665 2.152030 8 H 3.423654 3.913586 3.501248 2.150804 1.084297 9 H 3.868760 3.378294 2.158995 1.085444 2.151915 10 O 3.684866 2.366047 1.240700 2.369658 3.663843 11 H 2.188262 1.082605 2.171143 3.402343 3.912182 12 Br 2.014476 2.895836 4.123519 4.510834 4.034914 13 H 1.103715 2.063158 3.188280 3.462847 3.064881 6 7 8 9 10 6 C 0.000000 7 H 1.080496 0.000000 8 H 2.124005 2.492662 0.000000 9 H 3.380765 4.293779 2.456676 0.000000 10 O 4.189845 5.268768 4.516145 2.596418 0.000000 11 H 3.494918 4.374549 4.995779 4.294954 2.659450 12 Br 2.867486 3.013992 4.884663 5.562680 5.091426 13 H 2.064792 2.527409 3.971547 4.511896 4.277122 11 12 13 11 H 0.000000 12 Br 3.058271 0.000000 13 H 2.520529 2.472748 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175905 0.216847 0.614934 2 6 0 0.769016 -0.880510 0.461512 3 6 0 2.111317 -0.688826 0.006448 4 6 0 2.428873 0.712840 -0.231578 5 6 0 1.518717 1.779838 -0.148024 6 6 0 0.220468 1.571708 0.215011 7 1 0 -0.508008 2.367505 0.274192 8 1 0 1.860261 2.781510 -0.384035 9 1 0 3.448249 0.914035 -0.545558 10 8 0 2.917625 -1.605796 -0.213483 11 1 0 0.438006 -1.881495 0.707470 12 35 0 -1.982740 -0.225211 -0.158402 13 1 0 -0.418533 0.275812 1.690035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0207605 0.7962661 0.6547063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 525.9109296662 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.65D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000123 -0.000050 0.000714 Ang= 0.08 deg. 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) = -2881.00548317 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000342845 0.000121496 0.000373996 2 6 -0.000733926 -0.000098706 -0.000330166 3 6 0.000773058 0.000040969 -0.000204661 4 6 -0.000120756 0.000013146 0.000176126 5 6 0.000036129 0.000016856 0.000055737 6 6 -0.000145667 -0.000023249 -0.000129807 7 1 0.000006714 -0.000037367 0.000033762 8 1 -0.000034486 0.000015419 0.000010842 9 1 -0.000017487 -0.000009529 0.000008791 10 8 -0.000049632 -0.000016129 0.000163258 11 1 0.000068082 0.000038358 -0.000004430 12 35 -0.000080009 -0.000066342 -0.000096556 13 1 -0.000044865 0.000005078 -0.000056893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773058 RMS 0.000210332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521646 RMS 0.000094628 Search for a local minimum. Step number 11 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 3 4 5 6 7 8 9 10 11 DE= -1.22D-05 DEPred=-6.97D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 1.4270D+00 1.5883D-01 Trust test= 1.75D+00 RLast= 5.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.01471 0.01607 0.01720 0.01826 Eigenvalues --- 0.02015 0.02246 0.02453 0.03607 0.06475 Eigenvalues --- 0.11428 0.12732 0.15924 0.15986 0.16030 Eigenvalues --- 0.16338 0.19256 0.20532 0.22058 0.22347 Eigenvalues --- 0.25109 0.31349 0.32545 0.33515 0.33973 Eigenvalues --- 0.36656 0.36784 0.37803 0.38438 0.40981 Eigenvalues --- 0.43648 0.55422 0.99663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.48672371D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.69642 -1.21584 0.57164 -0.02651 -0.02572 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00174368 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75188 -0.00018 -0.00078 -0.00013 -0.00091 2.75097 R2 2.77262 -0.00005 -0.00038 -0.00001 -0.00040 2.77222 R3 3.80681 0.00013 0.00136 0.00005 0.00141 3.80822 R4 2.08572 0.00004 0.00036 -0.00000 0.00036 2.08607 R5 2.70277 0.00052 0.00174 0.00001 0.00175 2.70452 R6 2.04583 -0.00006 -0.00021 -0.00006 -0.00026 2.04557 R7 2.75289 -0.00027 -0.00087 -0.00016 -0.00103 2.75186 R8 2.34458 0.00016 0.00031 -0.00008 0.00024 2.34482 R9 2.65495 -0.00001 -0.00024 0.00005 -0.00019 2.65476 R10 2.05119 -0.00001 -0.00005 0.00005 0.00001 2.05120 R11 2.57763 0.00008 0.00041 -0.00009 0.00032 2.57795 R12 2.04902 -0.00004 -0.00008 -0.00002 -0.00010 2.04893 R13 2.04184 -0.00003 -0.00015 0.00001 -0.00014 2.04171 A1 2.08500 0.00009 0.00102 -0.00012 0.00091 2.08591 A2 1.95648 0.00002 0.00078 0.00001 0.00080 1.95728 A3 1.86035 0.00001 -0.00056 0.00030 -0.00024 1.86011 A4 1.91804 -0.00008 0.00032 -0.00023 0.00009 1.91813 A5 1.84997 -0.00003 -0.00118 0.00029 -0.00089 1.84909 A6 1.76042 -0.00003 -0.00099 -0.00022 -0.00122 1.75920 A7 2.14303 -0.00019 -0.00133 -0.00006 -0.00139 2.14164 A8 2.06509 0.00012 0.00080 0.00023 0.00102 2.06612 A9 2.07505 0.00007 0.00052 -0.00017 0.00035 2.07541 A10 1.96657 0.00011 0.00056 0.00018 0.00075 1.96732 A11 2.17398 -0.00011 -0.00059 -0.00023 -0.00082 2.17316 A12 2.14182 0.00000 0.00007 0.00003 0.00009 2.14191 A13 2.18928 -0.00005 -0.00015 -0.00016 -0.00030 2.18898 A14 2.01565 0.00001 -0.00018 0.00013 -0.00005 2.01560 A15 2.07696 0.00004 0.00032 0.00001 0.00033 2.07729 A16 2.11359 0.00004 0.00008 -0.00004 0.00005 2.11364 A17 2.07669 -0.00001 0.00000 0.00004 0.00004 2.07672 A18 2.09288 -0.00002 -0.00009 0.00000 -0.00009 2.09280 A19 2.06074 0.00000 -0.00047 0.00014 -0.00033 2.06041 A20 2.07493 0.00001 0.00026 -0.00004 0.00022 2.07515 A21 2.14586 -0.00001 0.00021 -0.00011 0.00010 2.14596 D1 0.06637 0.00001 0.00058 0.00030 0.00088 0.06725 D2 -3.07973 -0.00000 -0.00136 0.00039 -0.00097 -3.08071 D3 2.34633 0.00001 0.00300 -0.00017 0.00283 2.34916 D4 -0.79978 -0.00001 0.00105 -0.00007 0.00098 -0.79880 D5 -2.02633 -0.00001 0.00189 -0.00026 0.00164 -2.02469 D6 1.11075 -0.00003 -0.00005 -0.00016 -0.00021 1.11054 D7 -0.12670 -0.00002 -0.00177 -0.00049 -0.00226 -0.12896 D8 3.07491 -0.00002 -0.00184 -0.00027 -0.00211 3.07279 D9 -2.42356 -0.00006 -0.00434 -0.00014 -0.00447 -2.42803 D10 0.77805 -0.00006 -0.00441 0.00007 -0.00433 0.77372 D11 1.97124 0.00003 -0.00277 0.00007 -0.00270 1.96854 D12 -1.11033 0.00003 -0.00283 0.00029 -0.00256 -1.11289 D13 0.03751 0.00000 0.00107 0.00003 0.00110 0.03860 D14 -3.06164 -0.00000 0.00016 0.00033 0.00049 -3.06115 D15 -3.09955 0.00002 0.00303 -0.00007 0.00295 -3.09660 D16 0.08449 0.00001 0.00212 0.00023 0.00234 0.08683 D17 -0.09109 -0.00001 -0.00166 -0.00018 -0.00184 -0.09293 D18 3.10587 -0.00000 -0.00154 0.00003 -0.00151 3.10436 D19 3.00895 -0.00000 -0.00079 -0.00048 -0.00127 3.00768 D20 -0.07727 0.00000 -0.00066 -0.00027 -0.00093 -0.07821 D21 0.03328 0.00000 0.00052 -0.00001 0.00051 0.03379 D22 -3.10119 0.00000 0.00067 0.00000 0.00067 -3.10052 D23 3.11773 -0.00001 0.00038 -0.00023 0.00015 3.11788 D24 -0.01674 -0.00001 0.00052 -0.00021 0.00031 -0.01643 D25 0.07945 0.00001 0.00120 0.00035 0.00155 0.08100 D26 -3.12476 0.00001 0.00127 0.00013 0.00140 -3.12337 D27 -3.06933 0.00001 0.00106 0.00033 0.00139 -3.06794 D28 0.00964 0.00001 0.00113 0.00011 0.00124 0.01088 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.006096 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-1.043984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055643 -0.060498 0.014302 2 6 0 -0.008496 -0.047797 1.468585 3 6 0 1.159938 -0.003400 2.293835 4 6 0 2.391483 0.078680 1.521088 5 6 0 2.480411 0.007070 0.120896 6 6 0 1.362033 -0.112722 -0.651053 7 1 0 1.396675 -0.186732 -1.728383 8 1 0 3.458400 0.041503 -0.345943 9 1 0 3.304457 0.151238 2.103678 10 8 0 1.148780 -0.073438 3.532632 11 1 0 -0.982326 -0.067026 1.940836 12 35 0 -1.178538 -1.436523 -0.788484 13 1 0 -0.423054 0.872648 -0.330214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455752 0.000000 3 C 2.533574 1.431170 0.000000 4 C 2.783150 2.403883 1.456221 0.000000 5 C 2.428050 2.830890 2.542720 1.404840 0.000000 6 C 1.466997 2.524961 2.953838 2.411348 1.364193 7 H 2.202556 3.494912 4.033347 3.408687 2.152179 8 H 3.423293 3.914059 3.500482 2.150698 1.084245 9 H 3.868477 3.379145 2.158480 1.085448 2.152037 10 O 3.684258 2.366482 1.240825 2.369337 3.663286 11 H 2.188368 1.082467 2.172084 3.402941 3.912572 12 Br 2.015221 2.896881 4.125894 4.513869 4.037182 13 H 1.103903 2.062705 3.187311 3.461116 3.063141 6 7 8 9 10 6 C 0.000000 7 H 1.080425 0.000000 8 H 2.124060 2.492778 0.000000 9 H 3.381010 4.294013 2.456905 0.000000 10 O 4.189300 5.268070 4.515628 2.596023 0.000000 11 H 3.495139 4.374602 4.996117 4.295424 2.659975 12 Br 2.868072 3.012823 4.886880 5.566222 5.093766 13 H 2.064080 2.527563 3.969475 4.509834 4.276367 11 12 13 11 H 0.000000 12 Br 3.059937 0.000000 13 H 2.520603 2.472455 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175046 0.216326 0.612763 2 6 0 0.768851 -0.881387 0.460132 3 6 0 2.112324 -0.688593 0.006084 4 6 0 2.430719 0.712719 -0.229561 5 6 0 1.520369 1.779512 -0.147136 6 6 0 0.221184 1.571041 0.212975 7 1 0 -0.507773 2.366457 0.270007 8 1 0 1.862254 2.781339 -0.381750 9 1 0 3.450874 0.913906 -0.541016 10 8 0 2.918515 -1.605808 -0.213959 11 1 0 0.438362 -1.882204 0.706864 12 35 0 -1.984140 -0.224768 -0.157773 13 1 0 -0.417322 0.276138 1.688089 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0234266 0.7954428 0.6541051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 525.8104065562 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.66D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000077 -0.000019 0.000098 Ang= -0.01 deg. 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) = -2881.00548480 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000016056 0.000021296 0.000034891 2 6 -0.000021185 0.000001373 -0.000024927 3 6 0.000045546 -0.000000156 -0.000019939 4 6 -0.000011293 0.000014213 0.000055256 5 6 -0.000012910 -0.000012187 -0.000027954 6 6 0.000011178 0.000000616 0.000013120 7 1 0.000002007 -0.000002060 -0.000003343 8 1 -0.000001983 0.000000038 -0.000002163 9 1 -0.000018797 0.000000055 -0.000013524 10 8 -0.000010052 -0.000012360 -0.000007901 11 1 0.000011642 0.000008833 0.000016930 12 35 -0.000002529 0.000000244 -0.000010124 13 1 -0.000007680 -0.000019906 -0.000010321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055256 RMS 0.000017760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038166 RMS 0.000009520 Search for a local minimum. Step number 12 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 3 4 5 6 7 8 9 10 11 12 DE= -1.63D-06 DEPred=-1.04D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.4270D+00 3.3415D-02 Trust test= 1.56D+00 RLast= 1.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.01450 0.01597 0.01728 0.01819 Eigenvalues --- 0.02020 0.02251 0.02468 0.03468 0.05680 Eigenvalues --- 0.11280 0.12868 0.15906 0.15976 0.16028 Eigenvalues --- 0.16215 0.19016 0.19998 0.21851 0.22283 Eigenvalues --- 0.25036 0.31228 0.32566 0.33505 0.34033 Eigenvalues --- 0.36579 0.36808 0.37786 0.38253 0.39557 Eigenvalues --- 0.44221 0.55753 0.96139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-4.68292642D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.07625 -0.08469 0.00844 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015091 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75097 -0.00001 -0.00006 -0.00001 -0.00007 2.75090 R2 2.77222 -0.00000 -0.00002 0.00002 -0.00001 2.77221 R3 3.80822 0.00001 0.00012 0.00003 0.00015 3.80837 R4 2.08607 -0.00001 0.00001 -0.00004 -0.00002 2.08605 R5 2.70452 0.00000 0.00010 -0.00002 0.00008 2.70460 R6 2.04557 -0.00000 -0.00002 0.00000 -0.00002 2.04555 R7 2.75186 -0.00004 -0.00007 -0.00006 -0.00013 2.75173 R8 2.34482 -0.00001 0.00003 -0.00002 0.00001 2.34483 R9 2.65476 0.00002 -0.00001 0.00005 0.00004 2.65480 R10 2.05120 -0.00002 -0.00000 -0.00006 -0.00006 2.05114 R11 2.57795 -0.00002 0.00001 -0.00004 -0.00002 2.57793 R12 2.04893 -0.00000 -0.00001 -0.00000 -0.00001 2.04892 R13 2.04171 0.00000 -0.00001 0.00001 0.00000 2.04171 A1 2.08591 -0.00000 0.00006 -0.00003 0.00003 2.08594 A2 1.95728 0.00001 0.00004 0.00003 0.00007 1.95735 A3 1.86011 0.00001 0.00003 0.00009 0.00012 1.86023 A4 1.91813 -0.00001 -0.00003 -0.00004 -0.00007 1.91807 A5 1.84909 0.00000 -0.00001 0.00003 0.00002 1.84910 A6 1.75920 -0.00001 -0.00010 -0.00010 -0.00021 1.75900 A7 2.14164 -0.00000 -0.00009 0.00001 -0.00008 2.14156 A8 2.06612 0.00002 0.00007 0.00011 0.00018 2.06630 A9 2.07541 -0.00002 0.00001 -0.00012 -0.00010 2.07530 A10 1.96732 0.00001 0.00005 0.00002 0.00008 1.96740 A11 2.17316 -0.00002 -0.00006 -0.00005 -0.00011 2.17305 A12 2.14191 0.00001 0.00000 0.00003 0.00003 2.14194 A13 2.18898 -0.00001 -0.00002 -0.00003 -0.00005 2.18893 A14 2.01560 0.00000 -0.00000 0.00003 0.00003 2.01563 A15 2.07729 0.00000 0.00002 -0.00000 0.00002 2.07731 A16 2.11364 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A17 2.07672 0.00000 0.00000 0.00001 0.00002 2.07674 A18 2.09280 -0.00000 -0.00000 -0.00001 -0.00001 2.09278 A19 2.06041 0.00000 -0.00002 0.00002 0.00000 2.06041 A20 2.07515 0.00000 0.00001 0.00000 0.00001 2.07516 A21 2.14596 -0.00000 0.00000 -0.00002 -0.00001 2.14595 D1 0.06725 -0.00000 0.00006 -0.00025 -0.00018 0.06706 D2 -3.08071 0.00000 -0.00004 -0.00007 -0.00011 -3.08082 D3 2.34916 -0.00000 0.00011 -0.00029 -0.00018 2.34897 D4 -0.79880 -0.00000 0.00000 -0.00011 -0.00011 -0.79891 D5 -2.02469 -0.00001 0.00002 -0.00035 -0.00033 -2.02502 D6 1.11054 -0.00001 -0.00009 -0.00017 -0.00026 1.11028 D7 -0.12896 -0.00000 -0.00011 0.00008 -0.00003 -0.12899 D8 3.07279 -0.00000 -0.00012 0.00002 -0.00010 3.07269 D9 -2.42803 -0.00001 -0.00018 0.00009 -0.00009 -2.42813 D10 0.77372 -0.00001 -0.00019 0.00003 -0.00016 0.77356 D11 1.96854 0.00001 -0.00004 0.00021 0.00016 1.96871 D12 -1.11289 0.00001 -0.00005 0.00015 0.00009 -1.11280 D13 0.03860 0.00000 0.00001 0.00034 0.00035 0.03896 D14 -3.06115 0.00001 -0.00000 0.00035 0.00035 -3.06080 D15 -3.09660 0.00000 0.00012 0.00016 0.00028 -3.09631 D16 0.08683 0.00000 0.00010 0.00017 0.00028 0.08711 D17 -0.09293 -0.00001 -0.00005 -0.00031 -0.00036 -0.09329 D18 3.10436 -0.00000 -0.00002 -0.00017 -0.00020 3.10416 D19 3.00768 -0.00001 -0.00003 -0.00032 -0.00036 3.00733 D20 -0.07821 -0.00000 -0.00001 -0.00019 -0.00020 -0.07841 D21 0.03379 0.00000 0.00000 0.00017 0.00017 0.03397 D22 -3.10052 0.00000 0.00002 0.00014 0.00016 -3.10036 D23 3.11788 -0.00000 -0.00002 0.00003 0.00001 3.11789 D24 -0.01643 -0.00000 -0.00001 0.00000 -0.00000 -0.01643 D25 0.08100 0.00000 0.00007 -0.00004 0.00003 0.08104 D26 -3.12337 0.00000 0.00008 0.00003 0.00011 -3.12326 D27 -3.06794 0.00000 0.00006 -0.00001 0.00005 -3.06789 D28 0.01088 0.00000 0.00007 0.00005 0.00012 0.01100 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.339667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4558 -DE/DX = 0.0 ! ! R2 R(1,6) 1.467 -DE/DX = 0.0 ! ! R3 R(1,12) 2.0152 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1039 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4312 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0825 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4562 -DE/DX = 0.0 ! ! R8 R(3,10) 1.2408 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4048 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3642 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5141 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.1439 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.5763 -DE/DX = 0.0 ! ! A4 A(6,1,12) 109.901 -DE/DX = 0.0 ! ! A5 A(6,1,13) 105.9448 -DE/DX = 0.0 ! ! A6 A(12,1,13) 100.795 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7071 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.3799 -DE/DX = 0.0 ! ! A9 A(3,2,11) 118.9121 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7193 -DE/DX = 0.0 ! ! A11 A(2,3,10) 124.5129 -DE/DX = 0.0 ! ! A12 A(4,3,10) 122.7225 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.4195 -DE/DX = 0.0 ! ! A14 A(3,4,9) 115.4857 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.0201 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1027 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.9876 -DE/DX = 0.0 ! ! A18 A(6,5,8) 119.9084 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0527 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.8973 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.9545 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.853 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -176.5115 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 134.5968 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -45.7677 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -116.0061 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 63.6294 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -7.3889 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 176.0582 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -139.1161 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 44.3309 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 112.7891 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -63.7639 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.2118 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -175.3912 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -177.4218 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 4.9752 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -5.3247 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 177.8668 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 172.3275 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -4.4809 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9363 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -177.6466 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.6415 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.9414 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 4.641 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.9556 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -175.7799 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.6234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055643 -0.060498 0.014302 2 6 0 -0.008496 -0.047797 1.468585 3 6 0 1.159938 -0.003400 2.293835 4 6 0 2.391483 0.078680 1.521088 5 6 0 2.480411 0.007070 0.120896 6 6 0 1.362033 -0.112722 -0.651053 7 1 0 1.396675 -0.186732 -1.728383 8 1 0 3.458400 0.041503 -0.345943 9 1 0 3.304457 0.151238 2.103678 10 8 0 1.148780 -0.073438 3.532632 11 1 0 -0.982326 -0.067026 1.940836 12 35 0 -1.178538 -1.436523 -0.788484 13 1 0 -0.423054 0.872648 -0.330214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455752 0.000000 3 C 2.533574 1.431170 0.000000 4 C 2.783150 2.403883 1.456221 0.000000 5 C 2.428050 2.830890 2.542720 1.404840 0.000000 6 C 1.466997 2.524961 2.953838 2.411348 1.364193 7 H 2.202556 3.494912 4.033347 3.408687 2.152179 8 H 3.423293 3.914059 3.500482 2.150698 1.084245 9 H 3.868477 3.379145 2.158480 1.085448 2.152037 10 O 3.684258 2.366482 1.240825 2.369337 3.663286 11 H 2.188368 1.082467 2.172084 3.402941 3.912572 12 Br 2.015221 2.896881 4.125894 4.513869 4.037182 13 H 1.103903 2.062705 3.187311 3.461116 3.063141 6 7 8 9 10 6 C 0.000000 7 H 1.080425 0.000000 8 H 2.124060 2.492778 0.000000 9 H 3.381010 4.294013 2.456905 0.000000 10 O 4.189300 5.268070 4.515628 2.596023 0.000000 11 H 3.495139 4.374602 4.996117 4.295424 2.659975 12 Br 2.868072 3.012823 4.886880 5.566222 5.093766 13 H 2.064080 2.527563 3.969475 4.509834 4.276367 11 12 13 11 H 0.000000 12 Br 3.059937 0.000000 13 H 2.520603 2.472455 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175046 0.216326 0.612763 2 6 0 0.768851 -0.881387 0.460132 3 6 0 2.112324 -0.688593 0.006084 4 6 0 2.430719 0.712719 -0.229561 5 6 0 1.520369 1.779512 -0.147136 6 6 0 0.221184 1.571041 0.212975 7 1 0 -0.507773 2.366457 0.270007 8 1 0 1.862254 2.781339 -0.381750 9 1 0 3.450874 0.913906 -0.541016 10 8 0 2.918515 -1.605808 -0.213959 11 1 0 0.438362 -1.882204 0.706864 12 35 0 -1.984140 -0.224768 -0.157773 13 1 0 -0.417322 0.276138 1.688089 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0234266 0.7954428 0.6541051 ********************************************************************** 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 -- -482.84169 -62.49577 -56.31606 -56.31146 -56.31144 Alpha occ. eigenvalues -- -19.06628 -10.27784 -10.24629 -10.23626 -10.23216 Alpha occ. eigenvalues -- -10.22408 -10.22170 -8.71400 -6.54635 -6.53178 Alpha occ. eigenvalues -- -6.53164 -2.65624 -2.65222 -2.65209 -2.64053 Alpha occ. eigenvalues -- -2.64053 -1.00343 -0.90280 -0.82901 -0.77156 Alpha occ. eigenvalues -- -0.75510 -0.65234 -0.62800 -0.55046 -0.50860 Alpha occ. eigenvalues -- -0.50749 -0.47588 -0.44288 -0.43660 -0.39472 Alpha occ. eigenvalues -- -0.39088 -0.38766 -0.34178 -0.31493 -0.31110 Alpha occ. eigenvalues -- -0.23942 -0.22262 Alpha virt. eigenvalues -- -0.16079 -0.04879 -0.02855 -0.00969 0.00557 Alpha virt. eigenvalues -- 0.02002 0.02457 0.04026 0.04264 0.04979 Alpha virt. eigenvalues -- 0.05518 0.06050 0.07022 0.07958 0.08582 Alpha virt. eigenvalues -- 0.09345 0.09569 0.10697 0.11800 0.12592 Alpha virt. eigenvalues -- 0.12755 0.13351 0.14104 0.14919 0.15181 Alpha virt. eigenvalues -- 0.16166 0.16859 0.17059 0.17917 0.19085 Alpha virt. eigenvalues -- 0.19477 0.19732 0.20261 0.21504 0.22345 Alpha virt. eigenvalues -- 0.23218 0.24486 0.24687 0.27168 0.28087 Alpha virt. eigenvalues -- 0.28883 0.30229 0.31158 0.32420 0.33349 Alpha virt. eigenvalues -- 0.35283 0.36205 0.36590 0.37438 0.38905 Alpha virt. eigenvalues -- 0.40912 0.41776 0.42334 0.42994 0.44026 Alpha virt. eigenvalues -- 0.45967 0.48015 0.49149 0.49978 0.51423 Alpha virt. eigenvalues -- 0.52204 0.53918 0.54210 0.55641 0.55989 Alpha virt. eigenvalues -- 0.58010 0.59321 0.60199 0.61186 0.62710 Alpha virt. eigenvalues -- 0.64285 0.65837 0.67609 0.68113 0.70253 Alpha virt. eigenvalues -- 0.71132 0.72845 0.73460 0.75734 0.75802 Alpha virt. eigenvalues -- 0.76376 0.76819 0.78697 0.80058 0.82896 Alpha virt. eigenvalues -- 0.83763 0.84922 0.87425 0.88883 0.95099 Alpha virt. eigenvalues -- 0.98123 1.03216 1.07077 1.09743 1.09991 Alpha virt. eigenvalues -- 1.12946 1.13179 1.16102 1.17427 1.19925 Alpha virt. eigenvalues -- 1.21107 1.22668 1.24488 1.25400 1.27093 Alpha virt. eigenvalues -- 1.28375 1.30321 1.32463 1.32798 1.39066 Alpha virt. eigenvalues -- 1.42095 1.43183 1.47039 1.50955 1.52697 Alpha virt. eigenvalues -- 1.55080 1.63632 1.64769 1.67289 1.73629 Alpha virt. eigenvalues -- 1.76666 1.79970 1.81606 1.82559 1.84605 Alpha virt. eigenvalues -- 1.86787 1.88047 1.89908 1.93065 1.97802 Alpha virt. eigenvalues -- 1.98971 2.03041 2.04580 2.07138 2.09857 Alpha virt. eigenvalues -- 2.11014 2.16663 2.18496 2.23572 2.29759 Alpha virt. eigenvalues -- 2.36869 2.38995 2.45361 2.55896 2.60873 Alpha virt. eigenvalues -- 2.62998 2.64344 2.68528 2.69241 2.72413 Alpha virt. eigenvalues -- 2.74468 2.77282 2.79406 2.81940 2.85796 Alpha virt. eigenvalues -- 2.88379 2.92078 2.94184 3.00551 3.08655 Alpha virt. eigenvalues -- 3.10850 3.12680 3.14280 3.17668 3.19539 Alpha virt. eigenvalues -- 3.26079 3.28534 3.30302 3.31196 3.32722 Alpha virt. eigenvalues -- 3.35418 3.37385 3.42908 3.44590 3.48534 Alpha virt. eigenvalues -- 3.48553 3.50898 3.51792 3.53615 3.55839 Alpha virt. eigenvalues -- 3.57274 3.59100 3.63718 3.64924 3.68628 Alpha virt. eigenvalues -- 3.70559 3.73109 3.75232 3.76884 3.79652 Alpha virt. eigenvalues -- 3.85877 3.89059 3.89979 3.98133 4.05137 Alpha virt. eigenvalues -- 4.30282 4.39159 4.50411 4.64629 4.68491 Alpha virt. eigenvalues -- 5.02031 5.12068 5.42029 6.05589 6.20528 Alpha virt. eigenvalues -- 6.20719 6.29475 6.30587 6.34226 6.81232 Alpha virt. eigenvalues -- 6.86439 6.91851 7.08900 7.28428 7.31901 Alpha virt. eigenvalues -- 7.55864 7.57752 7.71790 23.65907 23.86298 Alpha virt. eigenvalues -- 23.90080 23.98705 24.02717 24.14451 48.01830 Alpha virt. eigenvalues -- 50.10125 289.76425 289.78328 289.958381020.83851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.585401 -0.066364 0.127049 -0.257893 0.192450 -0.055682 2 C -0.066364 6.140593 0.015336 -0.244502 -0.164046 0.102311 3 C 0.127049 0.015336 5.338886 0.104424 0.181891 -0.125633 4 C -0.257893 -0.244502 0.104424 5.813618 0.017569 0.100576 5 C 0.192450 -0.164046 0.181891 0.017569 5.473348 0.133065 6 C -0.055682 0.102311 -0.125633 0.100576 0.133065 5.641476 7 H -0.033303 0.009093 -0.004871 0.016546 -0.043307 0.409480 8 H 0.014870 -0.011707 0.008743 -0.024266 0.411432 -0.060971 9 H -0.003777 0.034174 -0.041355 0.409517 -0.083804 0.022332 10 O -0.011608 -0.126150 0.409012 -0.120866 -0.018869 0.000859 11 H -0.060021 0.409292 -0.036732 0.030923 -0.008128 0.014156 12 Br 0.128902 0.004127 -0.025243 0.012932 0.026764 0.002925 13 H 0.379517 -0.023733 -0.002365 -0.003509 -0.023871 0.007959 7 8 9 10 11 12 1 C -0.033303 0.014870 -0.003777 -0.011608 -0.060021 0.128902 2 C 0.009093 -0.011707 0.034174 -0.126150 0.409292 0.004127 3 C -0.004871 0.008743 -0.041355 0.409012 -0.036732 -0.025243 4 C 0.016546 -0.024266 0.409517 -0.120866 0.030923 0.012932 5 C -0.043307 0.411432 -0.083804 -0.018869 -0.008128 0.026764 6 C 0.409480 -0.060971 0.022332 0.000859 0.014156 0.002925 7 H 0.527718 -0.005040 -0.000268 0.000052 -0.000141 -0.004648 8 H -0.005040 0.569094 -0.007252 -0.000529 0.000091 -0.000369 9 H -0.000268 -0.007252 0.533950 0.008810 -0.000393 -0.000034 10 O 0.000052 -0.000529 0.008810 8.431357 0.007008 0.000798 11 H -0.000141 0.000091 -0.000393 0.007008 0.514223 -0.005886 12 Br -0.004648 -0.000369 -0.000034 0.000798 -0.005886 34.926838 13 H -0.004110 -0.000446 0.000071 0.000018 -0.005050 -0.048292 13 1 C 0.379517 2 C -0.023733 3 C -0.002365 4 C -0.003509 5 C -0.023871 6 C 0.007959 7 H -0.004110 8 H -0.000446 9 H 0.000071 10 O 0.000018 11 H -0.005050 12 Br -0.048292 13 H 0.523418 Mulliken charges: 1 1 C 0.060459 2 C -0.078423 3 C 0.050858 4 C 0.144932 5 C -0.094494 6 C -0.192852 7 H 0.132798 8 H 0.106350 9 H 0.128029 10 O -0.579894 11 H 0.140658 12 Br -0.018814 13 H 0.200393 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260852 2 C 0.062235 3 C 0.050858 4 C 0.272961 5 C 0.011856 6 C -0.060055 10 O -0.579894 12 Br -0.018814 Electronic spatial extent (au): = 1555.1920 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5121 Y= 4.7318 Z= 1.4237 Tot= 5.5432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3849 YY= -59.6651 ZZ= -58.6264 XY= 13.1999 XZ= 0.0488 YZ= -1.7932 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4928 YY= 3.2271 ZZ= 4.2657 XY= 13.1999 XZ= 0.0488 YZ= -1.7932 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.2172 YYY= 11.2356 ZZZ= -1.8179 XYY= -33.8500 XXY= 37.5619 XXZ= -5.2904 XZZ= -21.9953 YZZ= -4.5752 YYZ= -0.8264 XYZ= -6.5690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1367.0791 YYYY= -449.0837 ZZZZ= -106.1572 XXXY= 144.6997 XXXZ= 20.3199 YYYX= 51.0614 YYYZ= -9.5028 ZZZX= 5.3981 ZZZY= 2.6005 XXYY= -339.0297 XXZZ= -235.8109 YYZZ= -101.2272 XXYZ= -12.1719 YYXZ= 1.8052 ZZXY= 1.6951 N-N= 5.258104065562D+02 E-N=-7.919240944631D+03 KE= 2.876965553263D+03 B after Tr= 0.037829 -0.193080 0.011816 Rot= 0.999443 0.020138 -0.001239 -0.026576 Ang= 3.82 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 H,4,B8,5,A7,6,D6,0 O,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=1.45575186 B2=1.43116973 B3=1.45622076 B4=1.40484015 B5=1.36419333 B6=1.08042457 B7=1.08424481 B8=1.0854478 B9=1.24082528 B10=1.08246697 B11=2.0152206 B12=1.10390316 A1=122.70706467 A2=112.71931355 A3=125.41946369 A4=121.1027013 A5=122.95451427 A6=119.90841073 A7=119.02009596 A8=122.72250649 A9=118.91205791 A10=112.14388045 A11=106.57634275 D1=2.21177614 D2=-5.32474595 D3=1.9362636 D4=-178.95564024 D5=-175.77993427 D6=178.64149028 D7=172.32750082 D8=-177.42183981 D9=134.59683119 D10=-116.00608516 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 meta-bromination a renium phenoxide\\0,1\C,0.0556433512,-0.0604976217,0.0143021983\C,-0.0 084962379,-0.0477965142,1.4685849377\C,1.1599377603,-0.0033998686,2.29 38350314\C,2.3914832916,0.0786799971,1.5210883633\C,2.4804111239,0.007 0695478,0.1208956543\C,1.3620331941,-0.112721952,-0.6510526824\H,1.396 6749579,-0.1867324287,-1.7283825526\H,3.4584003619,0.0415028152,-0.345 9428679\H,3.3044574638,0.1512380788,2.1036777703\O,1.1487802237,-0.073 4378714,3.5326318537\H,-0.9823255997,-0.0670257748,1.9408363099\Br,-1. 1785378367,-1.4365225167,-0.7884844095\H,-0.4230537533,0.8726476834,-0 .3302135458\\Version=ES64L-G16RevC.01\State=1-A\HF=-2881.0054848\RMSD= 7.956e-09\RMSF=1.776e-05\Dipole=0.4126401,0.4609761,-2.0912678\Quadrup ole=8.3112535,2.7931206,-11.1043741,0.3562202,-3.9905093,-2.3171137\PG =C01 [X(C6H5Br1O1)]\\@ The archive entry for this job was punched. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 50 minutes 55.9 seconds. Elapsed time: 0 days 0 hours 51 minutes 3.8 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 12:55:11 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-1704971/225133/Gau-2189465.chk" ------------------------------------------ C6H5OBr meta-bromination arenium phenoxide ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0556433512,-0.0604976217,0.0143021983 C,0,-0.0084962379,-0.0477965142,1.4685849377 C,0,1.1599377603,-0.0033998686,2.2938350314 C,0,2.3914832916,0.0786799971,1.5210883633 C,0,2.4804111239,0.0070695478,0.1208956543 C,0,1.3620331941,-0.112721952,-0.6510526824 H,0,1.3966749579,-0.1867324287,-1.7283825526 H,0,3.4584003619,0.0415028152,-0.3459428679 H,0,3.3044574638,0.1512380788,2.1036777703 O,0,1.1487802237,-0.0734378714,3.5326318537 H,0,-0.9823255997,-0.0670257748,1.9408363099 Br,0,-1.1785378367,-1.4365225167,-0.7884844095 H,0,-0.4230537533,0.8726476834,-0.3302135458 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4558 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.467 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.0152 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1039 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4312 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0825 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4562 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.2408 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4048 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3642 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5141 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.1439 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 106.5763 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 109.901 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 105.9448 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 100.795 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.7071 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 118.3799 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 118.9121 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.7193 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 124.5129 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 122.7225 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 125.4195 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 115.4857 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.0201 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.1027 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.9876 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 119.9084 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0527 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.8973 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.9545 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.853 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -176.5115 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 134.5968 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -45.7677 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -116.0061 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 63.6294 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -7.3889 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 176.0582 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -139.1161 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 44.3309 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,5) 112.7891 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -63.7639 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.2118 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) -175.3912 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -177.4218 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) 4.9752 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -5.3247 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 177.8668 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 172.3275 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) -4.4809 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9363 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) -177.6466 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 178.6415 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -0.9414 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 4.641 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -178.9556 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -175.7799 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.6234 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 0.055643 -0.060498 0.014302 2 6 0 -0.008496 -0.047797 1.468585 3 6 0 1.159938 -0.003400 2.293835 4 6 0 2.391483 0.078680 1.521088 5 6 0 2.480411 0.007070 0.120896 6 6 0 1.362033 -0.112722 -0.651053 7 1 0 1.396675 -0.186732 -1.728383 8 1 0 3.458400 0.041503 -0.345943 9 1 0 3.304457 0.151238 2.103678 10 8 0 1.148780 -0.073438 3.532632 11 1 0 -0.982326 -0.067026 1.940836 12 35 0 -1.178538 -1.436523 -0.788484 13 1 0 -0.423054 0.872648 -0.330214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455752 0.000000 3 C 2.533574 1.431170 0.000000 4 C 2.783150 2.403883 1.456221 0.000000 5 C 2.428050 2.830890 2.542720 1.404840 0.000000 6 C 1.466997 2.524961 2.953838 2.411348 1.364193 7 H 2.202556 3.494912 4.033347 3.408687 2.152179 8 H 3.423293 3.914059 3.500482 2.150698 1.084245 9 H 3.868477 3.379145 2.158480 1.085448 2.152037 10 O 3.684258 2.366482 1.240825 2.369337 3.663286 11 H 2.188368 1.082467 2.172084 3.402941 3.912572 12 Br 2.015221 2.896881 4.125894 4.513869 4.037182 13 H 1.103903 2.062705 3.187311 3.461116 3.063141 6 7 8 9 10 6 C 0.000000 7 H 1.080425 0.000000 8 H 2.124060 2.492778 0.000000 9 H 3.381010 4.294013 2.456905 0.000000 10 O 4.189300 5.268070 4.515628 2.596023 0.000000 11 H 3.495139 4.374602 4.996117 4.295424 2.659975 12 Br 2.868072 3.012823 4.886880 5.566222 5.093766 13 H 2.064080 2.527563 3.969475 4.509834 4.276367 11 12 13 11 H 0.000000 12 Br 3.059937 0.000000 13 H 2.520603 2.472455 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175046 0.216326 0.612763 2 6 0 0.768851 -0.881387 0.460132 3 6 0 2.112324 -0.688593 0.006084 4 6 0 2.430719 0.712719 -0.229561 5 6 0 1.520369 1.779512 -0.147136 6 6 0 0.221184 1.571041 0.212975 7 1 0 -0.507773 2.366457 0.270007 8 1 0 1.862254 2.781339 -0.381750 9 1 0 3.450874 0.913906 -0.541016 10 8 0 2.918515 -1.605808 -0.213959 11 1 0 0.438362 -1.882204 0.706864 12 35 0 -1.984140 -0.224768 -0.157773 13 1 0 -0.417322 0.276138 1.688089 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0234266 0.7954428 0.6541051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 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 525.8104065562 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.66D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225133/Gau-2189465.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -2881.00548480 A.U. after 1 cycles NFock= 1 Conv=0.86D-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 0.11541641D+03 **** Warning!!: The smallest alpha delta epsilon is 0.61835836D-01 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.30D-14 2.38D-09 XBig12= 5.24D+02 1.79D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.30D-14 2.38D-09 XBig12= 1.74D+02 1.93D+00. 39 vectors produced by pass 2 Test12= 2.30D-14 2.38D-09 XBig12= 2.95D+00 3.11D-01. 39 vectors produced by pass 3 Test12= 2.30D-14 2.38D-09 XBig12= 4.17D-02 3.79D-02. 39 vectors produced by pass 4 Test12= 2.30D-14 2.38D-09 XBig12= 1.79D-04 1.97D-03. 38 vectors produced by pass 5 Test12= 2.30D-14 2.38D-09 XBig12= 3.72D-07 8.80D-05. 18 vectors produced by pass 6 Test12= 2.30D-14 2.38D-09 XBig12= 6.48D-10 2.35D-06. 3 vectors produced by pass 7 Test12= 2.30D-14 2.38D-09 XBig12= 9.57D-13 1.00D-07. 2 vectors produced by pass 8 Test12= 2.30D-14 2.38D-09 XBig12= 1.55D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 256 with 42 vectors. Isotropic polarizability for W= 0.000000 109.01 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 -- -482.84169 -62.49577 -56.31606 -56.31146 -56.31144 Alpha occ. eigenvalues -- -19.06628 -10.27784 -10.24629 -10.23626 -10.23216 Alpha occ. eigenvalues -- -10.22408 -10.22170 -8.71400 -6.54635 -6.53178 Alpha occ. eigenvalues -- -6.53164 -2.65624 -2.65222 -2.65209 -2.64053 Alpha occ. eigenvalues -- -2.64053 -1.00343 -0.90280 -0.82901 -0.77156 Alpha occ. eigenvalues -- -0.75510 -0.65234 -0.62800 -0.55046 -0.50860 Alpha occ. eigenvalues -- -0.50749 -0.47588 -0.44288 -0.43660 -0.39472 Alpha occ. eigenvalues -- -0.39088 -0.38766 -0.34178 -0.31493 -0.31110 Alpha occ. eigenvalues -- -0.23942 -0.22262 Alpha virt. eigenvalues -- -0.16079 -0.04879 -0.02855 -0.00969 0.00557 Alpha virt. eigenvalues -- 0.02002 0.02457 0.04026 0.04264 0.04979 Alpha virt. eigenvalues -- 0.05518 0.06050 0.07022 0.07958 0.08582 Alpha virt. eigenvalues -- 0.09345 0.09569 0.10697 0.11800 0.12592 Alpha virt. eigenvalues -- 0.12755 0.13351 0.14104 0.14919 0.15181 Alpha virt. eigenvalues -- 0.16166 0.16859 0.17059 0.17917 0.19085 Alpha virt. eigenvalues -- 0.19477 0.19732 0.20261 0.21504 0.22345 Alpha virt. eigenvalues -- 0.23218 0.24486 0.24687 0.27168 0.28087 Alpha virt. eigenvalues -- 0.28883 0.30229 0.31158 0.32420 0.33349 Alpha virt. eigenvalues -- 0.35283 0.36205 0.36590 0.37438 0.38905 Alpha virt. eigenvalues -- 0.40912 0.41776 0.42334 0.42994 0.44026 Alpha virt. eigenvalues -- 0.45967 0.48015 0.49149 0.49978 0.51423 Alpha virt. eigenvalues -- 0.52204 0.53918 0.54210 0.55641 0.55989 Alpha virt. eigenvalues -- 0.58010 0.59321 0.60199 0.61186 0.62710 Alpha virt. eigenvalues -- 0.64285 0.65837 0.67609 0.68113 0.70253 Alpha virt. eigenvalues -- 0.71132 0.72845 0.73460 0.75734 0.75802 Alpha virt. eigenvalues -- 0.76376 0.76819 0.78697 0.80058 0.82896 Alpha virt. eigenvalues -- 0.83763 0.84922 0.87425 0.88883 0.95099 Alpha virt. eigenvalues -- 0.98123 1.03216 1.07077 1.09743 1.09991 Alpha virt. eigenvalues -- 1.12946 1.13179 1.16102 1.17427 1.19925 Alpha virt. eigenvalues -- 1.21107 1.22668 1.24488 1.25400 1.27093 Alpha virt. eigenvalues -- 1.28375 1.30321 1.32463 1.32798 1.39066 Alpha virt. eigenvalues -- 1.42095 1.43183 1.47039 1.50955 1.52697 Alpha virt. eigenvalues -- 1.55080 1.63632 1.64769 1.67289 1.73629 Alpha virt. eigenvalues -- 1.76666 1.79970 1.81606 1.82559 1.84605 Alpha virt. eigenvalues -- 1.86787 1.88047 1.89908 1.93065 1.97802 Alpha virt. eigenvalues -- 1.98971 2.03041 2.04580 2.07138 2.09857 Alpha virt. eigenvalues -- 2.11014 2.16663 2.18496 2.23572 2.29759 Alpha virt. eigenvalues -- 2.36869 2.38995 2.45361 2.55896 2.60873 Alpha virt. eigenvalues -- 2.62998 2.64344 2.68528 2.69241 2.72413 Alpha virt. eigenvalues -- 2.74468 2.77282 2.79406 2.81940 2.85796 Alpha virt. eigenvalues -- 2.88379 2.92078 2.94184 3.00551 3.08655 Alpha virt. eigenvalues -- 3.10850 3.12680 3.14280 3.17668 3.19539 Alpha virt. eigenvalues -- 3.26079 3.28534 3.30302 3.31196 3.32722 Alpha virt. eigenvalues -- 3.35418 3.37385 3.42908 3.44590 3.48534 Alpha virt. eigenvalues -- 3.48553 3.50898 3.51792 3.53615 3.55839 Alpha virt. eigenvalues -- 3.57274 3.59100 3.63718 3.64924 3.68628 Alpha virt. eigenvalues -- 3.70559 3.73109 3.75232 3.76884 3.79652 Alpha virt. eigenvalues -- 3.85877 3.89059 3.89979 3.98133 4.05137 Alpha virt. eigenvalues -- 4.30282 4.39159 4.50411 4.64629 4.68491 Alpha virt. eigenvalues -- 5.02031 5.12068 5.42029 6.05589 6.20528 Alpha virt. eigenvalues -- 6.20719 6.29475 6.30587 6.34226 6.81232 Alpha virt. eigenvalues -- 6.86439 6.91851 7.08900 7.28428 7.31901 Alpha virt. eigenvalues -- 7.55864 7.57752 7.71790 23.65907 23.86298 Alpha virt. eigenvalues -- 23.90080 23.98705 24.02717 24.14451 48.01830 Alpha virt. eigenvalues -- 50.10125 289.76425 289.78328 289.958381020.83851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.585402 -0.066364 0.127049 -0.257894 0.192451 -0.055682 2 C -0.066364 6.140590 0.015335 -0.244501 -0.164046 0.102311 3 C 0.127049 0.015335 5.338885 0.104424 0.181891 -0.125633 4 C -0.257894 -0.244501 0.104424 5.813618 0.017569 0.100576 5 C 0.192451 -0.164046 0.181891 0.017569 5.473348 0.133064 6 C -0.055682 0.102311 -0.125633 0.100576 0.133064 5.641476 7 H -0.033303 0.009093 -0.004871 0.016546 -0.043307 0.409480 8 H 0.014870 -0.011707 0.008743 -0.024266 0.411432 -0.060971 9 H -0.003777 0.034174 -0.041355 0.409517 -0.083804 0.022332 10 O -0.011608 -0.126150 0.409012 -0.120866 -0.018869 0.000859 11 H -0.060021 0.409292 -0.036732 0.030923 -0.008128 0.014156 12 Br 0.128902 0.004127 -0.025243 0.012932 0.026764 0.002925 13 H 0.379517 -0.023733 -0.002365 -0.003509 -0.023871 0.007959 7 8 9 10 11 12 1 C -0.033303 0.014870 -0.003777 -0.011608 -0.060021 0.128902 2 C 0.009093 -0.011707 0.034174 -0.126150 0.409292 0.004127 3 C -0.004871 0.008743 -0.041355 0.409012 -0.036732 -0.025243 4 C 0.016546 -0.024266 0.409517 -0.120866 0.030923 0.012932 5 C -0.043307 0.411432 -0.083804 -0.018869 -0.008128 0.026764 6 C 0.409480 -0.060971 0.022332 0.000859 0.014156 0.002925 7 H 0.527718 -0.005040 -0.000268 0.000052 -0.000141 -0.004648 8 H -0.005040 0.569094 -0.007252 -0.000529 0.000091 -0.000369 9 H -0.000268 -0.007252 0.533950 0.008810 -0.000393 -0.000034 10 O 0.000052 -0.000529 0.008810 8.431358 0.007008 0.000798 11 H -0.000141 0.000091 -0.000393 0.007008 0.514224 -0.005886 12 Br -0.004648 -0.000369 -0.000034 0.000798 -0.005886 34.926838 13 H -0.004110 -0.000446 0.000071 0.000018 -0.005050 -0.048292 13 1 C 0.379517 2 C -0.023733 3 C -0.002365 4 C -0.003509 5 C -0.023871 6 C 0.007959 7 H -0.004110 8 H -0.000446 9 H 0.000071 10 O 0.000018 11 H -0.005050 12 Br -0.048292 13 H 0.523417 Mulliken charges: 1 1 C 0.060459 2 C -0.078422 3 C 0.050859 4 C 0.144931 5 C -0.094494 6 C -0.192853 7 H 0.132798 8 H 0.106350 9 H 0.128030 10 O -0.579894 11 H 0.140658 12 Br -0.018814 13 H 0.200393 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260852 2 C 0.062236 3 C 0.050859 4 C 0.272960 5 C 0.011856 6 C -0.060055 10 O -0.579894 12 Br -0.018814 APT charges: 1 1 C 0.160123 2 C -0.082611 3 C 0.498904 4 C 0.116119 5 C -0.014771 6 C -0.073618 7 H 0.081499 8 H 0.049419 9 H 0.055502 10 O -0.798329 11 H 0.076710 12 Br -0.220909 13 H 0.151961 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.312084 2 C -0.005900 3 C 0.498904 4 C 0.171621 5 C 0.034648 6 C 0.007882 10 O -0.798329 12 Br -0.220909 Electronic spatial extent (au): = 1555.1920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5121 Y= 4.7318 Z= 1.4237 Tot= 5.5432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3849 YY= -59.6651 ZZ= -58.6264 XY= 13.1999 XZ= 0.0488 YZ= -1.7932 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4928 YY= 3.2271 ZZ= 4.2657 XY= 13.1999 XZ= 0.0488 YZ= -1.7932 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.2173 YYY= 11.2356 ZZZ= -1.8179 XYY= -33.8500 XXY= 37.5619 XXZ= -5.2904 XZZ= -21.9953 YZZ= -4.5752 YYZ= -0.8264 XYZ= -6.5690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1367.0793 YYYY= -449.0837 ZZZZ= -106.1572 XXXY= 144.6997 XXXZ= 20.3200 YYYX= 51.0614 YYYZ= -9.5028 ZZZX= 5.3981 ZZZY= 2.6005 XXYY= -339.0297 XXZZ= -235.8109 YYZZ= -101.2272 XXYZ= -12.1719 YYXZ= 1.8052 ZZXY= 1.6951 N-N= 5.258104065562D+02 E-N=-7.919240940814D+03 KE= 2.876965553756D+03 Exact polarizability: 146.146 0.023 116.235 -8.098 -3.850 64.652 Approx polarizability: 258.926 13.345 266.651 -24.683 -19.046 111.754 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9348 0.0053 0.0139 0.0153 2.5667 3.4842 Low frequencies --- 50.5326 76.4598 188.9824 Diagonal vibrational polarizability: 35.0824077 12.8458145 30.9419419 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 -- 50.5322 76.4592 188.9824 Red. masses -- 6.9225 3.9759 5.3069 Frc consts -- 0.0104 0.0137 0.1117 IR Inten -- 3.0609 5.4803 0.9719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.28 -0.01 0.08 -0.13 0.05 -0.19 0.08 2 6 -0.01 0.08 0.37 0.00 0.06 0.05 0.15 -0.14 0.19 3 6 -0.13 -0.00 -0.00 -0.01 0.02 0.00 0.09 -0.02 0.05 4 6 -0.09 -0.02 -0.03 0.13 0.03 0.28 0.02 0.01 0.12 5 6 -0.08 0.01 -0.06 0.11 0.03 0.05 -0.11 -0.09 -0.12 6 6 -0.04 0.04 0.09 0.03 0.04 -0.23 -0.07 -0.21 -0.09 7 1 -0.04 0.04 0.02 0.01 0.03 -0.44 -0.19 -0.30 -0.26 8 1 -0.09 -0.02 -0.20 0.17 0.03 0.12 -0.23 -0.08 -0.27 9 1 -0.11 -0.06 -0.10 0.23 0.03 0.61 0.05 0.08 0.26 10 8 -0.23 -0.04 -0.23 -0.10 -0.02 -0.17 0.18 0.10 -0.11 11 1 0.04 0.12 0.62 0.00 0.09 0.17 0.29 -0.13 0.40 12 35 0.11 -0.02 -0.06 -0.03 -0.04 0.03 -0.05 0.08 -0.01 13 1 -0.23 0.15 0.21 0.04 0.23 -0.12 -0.05 -0.13 0.05 4 5 6 A A A Frequencies -- 269.6782 399.9478 429.2779 Red. masses -- 6.9081 2.9137 4.7684 Frc consts -- 0.2960 0.2746 0.5177 IR Inten -- 6.1421 3.2708 9.7377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.08 -0.02 -0.03 -0.13 0.02 0.12 0.13 2 6 -0.16 -0.11 -0.22 0.03 -0.02 0.12 -0.16 -0.06 -0.01 3 6 -0.14 -0.05 -0.03 -0.04 -0.04 -0.12 -0.17 -0.15 -0.15 4 6 -0.16 0.01 0.18 -0.10 -0.02 -0.14 -0.11 -0.16 0.05 5 6 -0.21 -0.02 -0.08 0.02 0.04 0.24 0.08 -0.00 -0.06 6 6 -0.20 -0.07 -0.14 -0.07 -0.04 -0.12 0.09 0.12 0.01 7 1 -0.29 -0.14 -0.22 -0.14 -0.09 -0.27 0.16 0.18 0.06 8 1 -0.23 -0.03 -0.13 0.10 0.09 0.55 0.26 -0.05 -0.01 9 1 -0.07 0.07 0.51 -0.11 -0.00 -0.16 0.04 -0.30 0.48 10 8 -0.06 0.01 0.04 0.04 -0.01 0.04 0.25 0.18 -0.01 11 1 -0.21 -0.11 -0.29 0.14 0.05 0.56 -0.27 0.05 0.33 12 35 0.17 0.05 0.05 0.02 0.02 0.01 -0.01 -0.02 -0.01 13 1 0.16 -0.06 -0.01 0.03 0.14 -0.12 -0.11 0.19 0.08 7 8 9 A A A Frequencies -- 456.0657 508.8376 602.0746 Red. masses -- 3.1343 7.3650 6.0433 Frc consts -- 0.3841 1.1235 1.2907 IR Inten -- 4.1598 4.0476 5.1303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.14 -0.06 0.21 -0.05 0.30 -0.05 -0.19 2 6 -0.08 -0.08 0.10 0.11 0.17 0.02 0.09 -0.22 0.08 3 6 -0.03 0.02 0.27 0.26 -0.19 0.11 -0.03 -0.12 0.08 4 6 -0.06 -0.07 -0.04 -0.11 -0.13 0.08 -0.22 0.09 0.08 5 6 0.07 -0.02 0.04 -0.20 -0.10 0.07 -0.03 0.33 -0.13 6 6 0.04 -0.02 -0.04 -0.24 0.24 0.00 0.06 0.16 0.06 7 1 0.08 0.00 0.03 -0.16 0.32 0.01 -0.12 -0.04 0.49 8 1 0.10 -0.04 -0.00 0.00 -0.19 -0.02 0.10 0.30 -0.08 9 1 -0.18 -0.27 -0.56 -0.24 0.14 -0.19 -0.17 0.02 0.19 10 8 0.02 0.15 -0.12 0.23 -0.21 -0.14 -0.04 -0.12 -0.00 11 1 -0.31 -0.14 -0.48 -0.26 0.22 -0.25 -0.05 -0.16 0.14 12 35 0.02 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 -0.00 13 1 -0.01 0.16 -0.12 -0.02 0.08 -0.04 0.16 -0.03 -0.22 10 11 12 A A A Frequencies -- 631.8291 721.8510 801.7179 Red. masses -- 2.5184 1.3665 4.0168 Frc consts -- 0.5923 0.4195 1.5212 IR Inten -- 22.8357 24.1187 32.7296 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 0.24 0.02 0.00 0.08 0.31 0.05 0.00 2 6 -0.02 -0.05 -0.08 0.01 0.00 0.05 0.09 0.08 -0.13 3 6 0.01 -0.03 0.03 0.01 -0.00 -0.02 -0.03 0.11 0.10 4 6 -0.04 0.03 0.00 0.01 0.02 -0.02 -0.11 -0.15 0.00 5 6 0.04 0.11 0.11 -0.02 -0.00 -0.02 -0.05 -0.21 0.04 6 6 -0.01 -0.01 -0.13 -0.04 -0.05 -0.13 -0.07 0.01 -0.04 7 1 -0.20 -0.15 -0.64 0.16 0.08 0.65 -0.04 0.01 0.18 8 1 -0.03 0.07 -0.14 0.07 0.08 0.46 0.20 -0.26 0.23 9 1 -0.14 -0.02 -0.37 0.06 0.07 0.16 -0.09 -0.15 0.10 10 8 0.00 -0.04 -0.00 0.00 -0.01 0.01 -0.11 0.12 0.01 11 1 -0.12 -0.09 -0.36 -0.09 -0.07 -0.38 0.23 0.16 0.33 12 35 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 13 1 0.06 0.09 0.21 -0.01 0.31 0.05 0.53 -0.16 0.06 13 14 15 A A A Frequencies -- 855.8405 936.5522 950.6252 Red. masses -- 2.3635 1.7440 1.6108 Frc consts -- 1.0200 0.9013 0.8576 IR Inten -- 32.6402 3.0526 1.3293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.07 -0.09 -0.06 0.05 0.08 0.04 -0.03 2 6 -0.10 -0.08 -0.14 0.12 -0.01 -0.01 -0.04 0.08 0.02 3 6 0.08 -0.01 0.20 0.02 0.05 0.03 0.00 -0.03 0.06 4 6 0.03 0.04 -0.10 -0.10 -0.08 -0.04 -0.00 0.01 -0.10 5 6 0.01 0.06 -0.02 0.04 0.03 -0.04 -0.04 -0.00 -0.05 6 6 -0.01 0.01 -0.04 0.01 0.09 -0.02 0.04 -0.09 0.09 7 1 0.08 0.08 0.16 0.02 0.12 -0.28 -0.20 -0.28 -0.41 8 1 0.03 0.13 0.28 0.34 -0.01 0.24 -0.06 0.12 0.45 9 1 0.10 0.07 0.17 0.03 -0.13 0.37 0.15 0.10 0.46 10 8 0.02 -0.04 -0.06 -0.03 0.01 0.00 0.01 -0.01 -0.02 11 1 0.17 0.06 0.78 0.37 -0.17 -0.31 -0.35 0.14 -0.17 12 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.20 -0.06 0.14 -0.39 -0.32 -0.02 -0.17 0.03 -0.08 16 17 18 A A A Frequencies -- 959.1491 977.8388 1007.0544 Red. masses -- 2.6107 1.4679 1.3918 Frc consts -- 1.4151 0.8269 0.8317 IR Inten -- 52.0199 9.6995 3.3203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.10 -0.02 0.00 -0.02 -0.00 0.01 2 6 0.02 0.21 -0.10 0.04 0.07 0.02 -0.00 0.01 -0.01 3 6 -0.01 -0.02 0.03 0.01 0.00 -0.01 -0.01 -0.01 -0.03 4 6 -0.13 -0.05 0.08 -0.10 -0.02 0.01 0.02 0.01 0.12 5 6 0.02 0.10 0.02 0.02 0.04 -0.02 -0.02 -0.00 -0.13 6 6 0.10 -0.18 -0.06 0.07 -0.06 0.04 0.01 -0.00 0.03 7 1 0.14 -0.19 0.35 0.04 -0.08 -0.10 -0.03 -0.03 -0.18 8 1 -0.12 0.09 -0.19 0.02 0.03 -0.05 0.21 0.11 0.69 9 1 -0.19 -0.20 -0.19 -0.05 -0.04 0.16 -0.17 -0.09 -0.58 10 8 0.03 -0.03 -0.02 0.01 -0.02 -0.00 0.01 -0.00 0.01 11 1 0.13 0.27 0.22 0.06 0.02 -0.16 0.02 0.02 0.09 12 35 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 13 1 -0.59 -0.02 -0.16 0.87 0.23 0.25 0.08 -0.12 0.04 19 20 21 A A A Frequencies -- 1052.3671 1100.1509 1171.8499 Red. masses -- 1.2895 1.4990 1.2342 Frc consts -- 0.8414 1.0690 0.9986 IR Inten -- 27.1280 5.6524 3.7668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 0.00 0.04 0.00 -0.00 -0.07 0.01 2 6 0.01 -0.06 -0.05 -0.02 -0.03 0.03 -0.06 0.04 0.01 3 6 0.03 0.03 0.00 0.03 0.02 -0.02 0.04 0.02 -0.01 4 6 -0.06 0.02 0.02 -0.11 0.08 0.01 -0.02 0.01 0.00 5 6 -0.02 -0.07 -0.01 -0.00 -0.08 0.02 0.07 -0.00 -0.02 6 6 0.06 -0.00 0.06 0.10 -0.03 -0.05 -0.04 0.01 0.00 7 1 0.05 0.00 -0.15 0.45 0.28 -0.11 -0.38 -0.31 0.16 8 1 0.04 -0.09 0.03 0.01 -0.09 0.01 0.67 -0.24 -0.15 9 1 -0.12 0.27 -0.03 -0.21 0.57 0.03 -0.09 0.36 -0.01 10 8 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 11 1 0.29 -0.13 0.06 -0.24 0.03 0.01 -0.17 0.09 0.05 12 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.25 0.82 -0.10 0.00 -0.47 0.02 -0.02 0.02 0.01 22 23 24 A A A Frequencies -- 1270.3987 1278.3306 1358.4815 Red. masses -- 2.8230 1.7388 3.6788 Frc consts -- 2.6844 1.6741 4.0000 IR Inten -- 42.5196 19.0894 14.7593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 -0.03 0.23 -0.02 -0.10 0.15 0.01 2 6 -0.04 -0.13 0.02 -0.02 -0.05 0.02 0.31 -0.10 -0.09 3 6 0.23 0.23 -0.10 -0.03 -0.01 0.00 -0.10 -0.12 0.04 4 6 -0.08 -0.05 0.03 -0.00 -0.01 0.00 -0.01 0.15 -0.01 5 6 -0.03 0.02 0.00 0.02 -0.01 0.00 0.09 -0.02 -0.01 6 6 0.03 -0.05 0.00 0.03 -0.06 -0.01 -0.10 -0.12 0.05 7 1 -0.07 -0.16 0.06 -0.36 -0.44 0.22 0.01 -0.01 0.03 8 1 0.04 -0.02 -0.01 -0.01 -0.00 -0.01 0.40 -0.15 -0.11 9 1 0.06 -0.69 0.08 -0.04 0.18 -0.01 0.07 -0.20 -0.02 10 8 -0.02 -0.04 0.01 0.01 -0.01 -0.00 -0.05 0.05 0.01 11 1 -0.53 0.05 0.15 0.56 -0.29 -0.15 -0.62 0.28 0.17 12 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.09 -0.00 -0.01 0.02 -0.33 0.01 -0.10 0.08 0.01 25 26 27 A A A Frequencies -- 1396.2744 1477.0481 1558.1210 Red. masses -- 1.8533 2.7065 4.2109 Frc consts -- 2.1288 3.4789 6.0232 IR Inten -- 9.0339 30.9240 8.8860 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.02 0.02 0.07 -0.02 0.05 0.03 -0.02 2 6 -0.10 0.04 0.03 -0.01 -0.02 0.01 -0.06 -0.00 0.02 3 6 -0.05 0.03 0.02 0.04 -0.03 -0.01 0.08 0.04 -0.03 4 6 -0.03 0.17 -0.01 0.12 -0.18 -0.01 -0.08 -0.09 0.03 5 6 -0.01 -0.03 0.01 -0.17 0.20 0.02 0.35 0.04 -0.10 6 6 -0.07 -0.07 0.03 -0.04 -0.14 0.04 -0.31 -0.12 0.10 7 1 0.28 0.26 -0.12 0.45 0.31 -0.18 0.20 0.41 -0.12 8 1 0.47 -0.22 -0.10 0.61 -0.10 -0.15 -0.42 0.37 0.05 9 1 0.13 -0.54 0.05 0.02 0.33 -0.05 -0.18 0.32 0.02 10 8 0.07 -0.08 -0.02 -0.04 0.06 0.01 -0.01 0.00 0.00 11 1 0.37 -0.15 -0.10 0.07 -0.06 -0.02 0.13 -0.07 -0.03 12 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.01 -0.03 -0.03 0.04 0.03 -0.02 -0.05 0.05 -0.02 28 29 30 A A A Frequencies -- 1626.6706 2967.5586 3161.2715 Red. masses -- 7.4763 1.0768 1.0878 Frc consts -- 11.6557 5.5870 6.4049 IR Inten -- 477.1726 30.9968 8.7901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.00 -0.08 -0.00 0.00 0.00 2 6 0.12 -0.06 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.42 0.44 0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.07 -0.15 -0.00 0.00 -0.00 0.00 0.05 0.01 -0.02 5 6 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.02 -0.06 0.01 6 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 7 1 0.03 0.04 -0.02 0.01 -0.01 0.00 0.07 -0.08 -0.00 8 1 -0.01 0.04 0.01 0.00 -0.00 -0.00 0.24 0.70 -0.16 9 1 -0.10 0.51 -0.07 -0.00 -0.00 0.00 -0.60 -0.12 0.18 10 8 0.23 -0.25 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.38 0.15 0.08 0.01 0.01 0.00 0.00 0.01 -0.00 12 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.08 -0.01 -0.25 0.04 0.96 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 3175.8402 3199.3319 3218.0961 Red. masses -- 1.0921 1.0898 1.0936 Frc consts -- 6.4899 6.5725 6.6730 IR Inten -- 4.2298 2.5266 1.7237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.03 -0.08 0.02 0.00 0.01 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.06 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 -0.05 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.06 -0.06 -0.00 7 1 0.08 -0.09 -0.01 -0.04 0.04 0.00 -0.66 0.72 0.05 8 1 0.20 0.58 -0.14 -0.00 -0.00 0.00 0.05 0.14 -0.03 9 1 0.72 0.14 -0.22 0.00 -0.00 -0.00 0.02 0.00 -0.01 10 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.31 0.92 -0.23 -0.02 -0.05 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 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 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 -- 596.919143 2268.850988 2759.099819 X 0.999939 0.006198 -0.009106 Y -0.006330 0.999875 -0.014511 Z 0.009015 0.014568 0.999853 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14510 0.03818 0.03139 Rotational constants (GHZ): 3.02343 0.79544 0.65411 Zero-point vibrational energy 238272.8 (Joules/Mol) 56.94857 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.70 110.01 271.90 388.01 575.44 (Kelvin) 617.64 656.18 732.10 866.25 909.06 1038.58 1153.49 1231.36 1347.49 1367.74 1380.00 1406.89 1448.93 1514.12 1582.87 1686.03 1827.82 1839.23 1954.55 2008.93 2125.14 2241.79 2340.42 4269.65 4548.36 4569.33 4603.12 4630.12 Zero-point correction= 0.090753 (Hartree/Particle) Thermal correction to Energy= 0.098191 Thermal correction to Enthalpy= 0.099135 Thermal correction to Gibbs Free Energy= 0.056736 Sum of electronic and zero-point Energies= -2880.914731 Sum of electronic and thermal Energies= -2880.907293 Sum of electronic and thermal Enthalpies= -2880.906349 Sum of electronic and thermal Free Energies= -2880.948749 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.616 26.585 89.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 29.703 Vibrational 59.839 20.623 18.200 Vibration 1 0.595 1.977 4.796 Vibration 2 0.599 1.965 3.980 Vibration 3 0.633 1.855 2.238 Vibration 4 0.674 1.729 1.598 Vibration 5 0.766 1.470 0.963 Vibration 6 0.791 1.406 0.861 Vibration 7 0.814 1.347 0.778 Vibration 8 0.864 1.230 0.636 Vibration 9 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.800242D-26 -26.096778 -60.090053 Total V=0 0.443421D+16 15.646816 36.028125 Vib (Bot) 0.130486D-39 -39.884435 -91.837305 Vib (Bot) 1 0.409070D+01 0.611797 1.408716 Vib (Bot) 2 0.269495D+01 0.430551 0.991380 Vib (Bot) 3 0.105943D+01 0.025073 0.057733 Vib (Bot) 4 0.716754D+00 -0.144630 -0.333023 Vib (Bot) 5 0.445665D+00 -0.350991 -0.808187 Vib (Bot) 6 0.406116D+00 -0.391350 -0.901117 Vib (Bot) 7 0.374157D+00 -0.426946 -0.983080 Vib (Bot) 8 0.320455D+00 -0.494234 -1.138015 Vib (Bot) 9 0.247479D+00 -0.606462 -1.396430 Vib (V=0) 0.723036D+02 1.859160 4.280874 Vib (V=0) 1 0.462114D+01 0.664749 1.530642 Vib (V=0) 2 0.324094D+01 0.510671 1.175864 Vib (V=0) 3 0.167149D+01 0.223105 0.513717 Vib (V=0) 4 0.137392D+01 0.137961 0.317668 Vib (V=0) 5 0.116979D+01 0.068108 0.156824 Vib (V=0) 6 0.114415D+01 0.058483 0.134663 Vib (V=0) 7 0.112449D+01 0.050957 0.117334 Vib (V=0) 8 0.109388D+01 0.038969 0.089729 Vib (V=0) 9 0.105789D+01 0.024442 0.056280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886270D+08 7.947566 18.299947 Rotational 0.691974D+06 5.840090 13.447304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016006 0.000021315 0.000034945 2 6 -0.000021208 0.000001369 -0.000024858 3 6 0.000045431 -0.000000131 -0.000020129 4 6 -0.000011334 0.000014207 0.000055302 5 6 -0.000012912 -0.000012187 -0.000028013 6 6 0.000011173 0.000000624 0.000013088 7 1 0.000002010 -0.000002059 -0.000003351 8 1 -0.000001949 0.000000035 -0.000002171 9 1 -0.000018710 0.000000055 -0.000013469 10 8 -0.000010070 -0.000012372 -0.000007813 11 1 0.000011729 0.000008833 0.000016883 12 35 -0.000002515 0.000000245 -0.000010122 13 1 -0.000007654 -0.000019934 -0.000010291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055302 RMS 0.000017760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038133 RMS 0.000009517 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 --- 0.00111 0.00232 0.01008 0.01390 0.01690 Eigenvalues --- 0.02292 0.02465 0.02999 0.03415 0.03992 Eigenvalues --- 0.06831 0.10155 0.10599 0.10962 0.11778 Eigenvalues --- 0.12401 0.13507 0.16744 0.18690 0.20075 Eigenvalues --- 0.20298 0.27468 0.30264 0.31525 0.32193 Eigenvalues --- 0.33747 0.35469 0.35575 0.36261 0.36526 Eigenvalues --- 0.38171 0.49301 0.71034 Angle between quadratic step and forces= 73.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00216560 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75097 -0.00001 0.00000 -0.00010 -0.00010 2.75088 R2 2.77222 0.00000 0.00000 0.00015 0.00015 2.77237 R3 3.80822 0.00001 0.00000 0.00099 0.00099 3.80920 R4 2.08607 -0.00001 0.00000 -0.00028 -0.00028 2.08579 R5 2.70452 0.00000 0.00000 -0.00017 -0.00017 2.70435 R6 2.04557 -0.00000 0.00000 -0.00002 -0.00002 2.04555 R7 2.75186 -0.00004 0.00000 -0.00026 -0.00026 2.75160 R8 2.34482 -0.00001 0.00000 0.00008 0.00008 2.34490 R9 2.65476 0.00002 0.00000 0.00022 0.00022 2.65498 R10 2.05120 -0.00002 0.00000 -0.00007 -0.00007 2.05113 R11 2.57795 -0.00002 0.00000 -0.00016 -0.00016 2.57779 R12 2.04893 -0.00000 0.00000 -0.00001 -0.00001 2.04892 R13 2.04171 0.00000 0.00000 0.00001 0.00001 2.04172 A1 2.08591 -0.00000 0.00000 -0.00007 -0.00008 2.08584 A2 1.95728 0.00001 0.00000 -0.00043 -0.00043 1.95685 A3 1.86011 0.00001 0.00000 0.00117 0.00117 1.86127 A4 1.91813 -0.00001 0.00000 -0.00088 -0.00088 1.91725 A5 1.84909 0.00000 0.00000 0.00092 0.00092 1.85000 A6 1.75920 -0.00001 0.00000 -0.00055 -0.00055 1.75866 A7 2.14164 -0.00000 0.00000 -0.00018 -0.00019 2.14146 A8 2.06612 0.00002 0.00000 0.00022 0.00022 2.06634 A9 2.07541 -0.00002 0.00000 -0.00003 -0.00003 2.07538 A10 1.96732 0.00001 0.00000 0.00020 0.00020 1.96752 A11 2.17316 -0.00002 0.00000 0.00000 0.00000 2.17316 A12 2.14191 0.00001 0.00000 -0.00017 -0.00017 2.14175 A13 2.18898 -0.00001 0.00000 -0.00026 -0.00026 2.18872 A14 2.01560 0.00000 0.00000 0.00014 0.00014 2.01574 A15 2.07729 0.00000 0.00000 0.00006 0.00006 2.07736 A16 2.11364 -0.00000 0.00000 -0.00018 -0.00018 2.11346 A17 2.07672 0.00000 0.00000 0.00008 0.00008 2.07681 A18 2.09280 -0.00000 0.00000 0.00010 0.00010 2.09290 A19 2.06041 0.00000 0.00000 0.00013 0.00013 2.06054 A20 2.07515 0.00000 0.00000 -0.00007 -0.00007 2.07508 A21 2.14596 -0.00000 0.00000 -0.00006 -0.00006 2.14591 D1 0.06725 -0.00000 0.00000 -0.00302 -0.00302 0.06423 D2 -3.08071 0.00000 0.00000 -0.00167 -0.00167 -3.08238 D3 2.34916 -0.00000 0.00000 -0.00493 -0.00493 2.34423 D4 -0.79880 -0.00000 0.00000 -0.00358 -0.00358 -0.80238 D5 -2.02469 -0.00001 0.00000 -0.00515 -0.00515 -2.02983 D6 1.11054 -0.00001 0.00000 -0.00380 -0.00380 1.10674 D7 -0.12896 -0.00000 0.00000 -0.00033 -0.00033 -0.12929 D8 3.07279 -0.00000 0.00000 -0.00054 -0.00054 3.07225 D9 -2.42803 -0.00001 0.00000 0.00135 0.00135 -2.42668 D10 0.77372 -0.00001 0.00000 0.00114 0.00114 0.77486 D11 1.96854 0.00001 0.00000 0.00192 0.00192 1.97046 D12 -1.11289 0.00001 0.00000 0.00170 0.00170 -1.11119 D13 0.03860 0.00000 0.00000 0.00553 0.00553 0.04413 D14 -3.06115 0.00001 0.00000 0.00456 0.00456 -3.05659 D15 -3.09660 0.00000 0.00000 0.00418 0.00418 -3.09242 D16 0.08683 0.00000 0.00000 0.00321 0.00321 0.09005 D17 -0.09293 -0.00001 0.00000 -0.00551 -0.00551 -0.09845 D18 3.10436 -0.00000 0.00000 -0.00423 -0.00423 3.10013 D19 3.00768 -0.00001 0.00000 -0.00456 -0.00456 3.00312 D20 -0.07821 -0.00000 0.00000 -0.00328 -0.00328 -0.08149 D21 0.03379 0.00000 0.00000 0.00265 0.00265 0.03645 D22 -3.10052 0.00000 0.00000 0.00240 0.00240 -3.09812 D23 3.11788 -0.00000 0.00000 0.00133 0.00133 3.11921 D24 -0.01643 -0.00000 0.00000 0.00108 0.00108 -0.01535 D25 0.08100 0.00000 0.00000 0.00051 0.00051 0.08151 D26 -3.12337 0.00000 0.00000 0.00073 0.00073 -3.12263 D27 -3.06794 0.00000 0.00000 0.00076 0.00076 -3.06717 D28 0.01088 0.00000 0.00000 0.00098 0.00098 0.01186 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011044 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-1.777155D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4557 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4671 -DE/DX = 0.0 ! ! R3 R(1,12) 2.0157 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4311 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0825 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4561 -DE/DX = 0.0 ! ! R8 R(3,10) 1.2409 -DE/DX = 0.0 ! ! R9 R(4,5) 1.405 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3641 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5098 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.119 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.6431 -DE/DX = 0.0 ! ! A4 A(6,1,12) 109.8506 -DE/DX = 0.0 ! ! A5 A(6,1,13) 105.9973 -DE/DX = 0.0 ! ! A6 A(12,1,13) 100.7635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6964 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.3925 -DE/DX = 0.0 ! ! A9 A(3,2,11) 118.9105 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7306 -DE/DX = 0.0 ! ! A11 A(2,3,10) 124.5131 -DE/DX = 0.0 ! ! A12 A(4,3,10) 122.713 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.4045 -DE/DX = 0.0 ! ! A14 A(3,4,9) 115.4935 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.0238 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0924 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.9922 -DE/DX = 0.0 ! ! A18 A(6,5,8) 119.9142 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0603 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.8935 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.9513 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.6801 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -176.6074 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 134.3145 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -45.973 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -116.3009 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 63.4115 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -7.4079 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 176.027 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -139.0386 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 44.3963 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 112.8989 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -63.6662 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.5285 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -175.1297 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -177.1825 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 5.1593 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -5.6407 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 177.6242 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 172.066 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -4.6691 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.0882 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -177.509 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.7178 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.8794 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 4.6703 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.9137 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -175.7362 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.6798 -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 0.218087D+01 0.554321D+01 0.184902D+02 x 0.412634D+00 0.104881D+01 0.349845D+01 y 0.460976D+00 0.117168D+01 0.390832D+01 z -0.209127D+01 -0.531548D+01 -0.177305D+02 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 0.109011D+03 0.161538D+02 0.179735D+02 aniso 0.730723D+02 0.108282D+02 0.120480D+02 xx 0.128851D+03 0.190938D+02 0.212447D+02 yx 0.162314D+02 0.240525D+01 0.267620D+01 yy 0.684894D+02 0.101491D+02 0.112924D+02 zx 0.130438D+02 0.193289D+01 0.215064D+01 zy 0.107035D+02 0.158609D+01 0.176476D+01 zz 0.129693D+03 0.192185D+02 0.213835D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.11067683 0.10815038 -0.03018669 6 0.51117187 -0.49867267 -2.68333920 6 2.97219462 -0.86521329 -3.74326233 6 4.97748654 -0.66060682 -1.86985227 6 4.64459099 0.03435053 0.67061661 6 2.29839855 0.52075772 1.62173407 1 1.98032359 1.08908927 3.55677751 1 6.29070258 0.19496907 1.88000282 1 6.87673300 -0.99207918 -2.57014262 8 3.39712702 -1.23113106 -6.02004015 1 -1.12587357 -0.68936893 -3.89497359 35 -2.41291287 2.92220064 0.43362118 1 -0.93658022 -1.49587576 0.79568266 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218087D+01 0.554321D+01 0.184902D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218087D+01 0.554321D+01 0.184902D+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 0.109011D+03 0.161538D+02 0.179735D+02 aniso 0.730723D+02 0.108282D+02 0.120480D+02 xx 0.132968D+03 0.197039D+02 0.219235D+02 yx -0.214051D+02 -0.317191D+01 -0.352923D+01 yy 0.749104D+02 0.111006D+02 0.123511D+02 zx -0.776159D+01 -0.115015D+01 -0.127971D+01 zy 0.184819D+02 0.273873D+01 0.304725D+01 zz 0.119155D+03 0.176569D+02 0.196459D+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 meta-bromination arenium phenoxide\\0,1\C,0.05 56433512,-0.0604976217,0.0143021983\C,-0.0084962379,-0.0477965142,1.46 85849377\C,1.1599377603,-0.0033998686,2.2938350314\C,2.3914832916,0.07 86799971,1.5210883633\C,2.4804111239,0.0070695478,0.1208956543\C,1.362 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THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 24 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 24 minutes 20.3 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 13:19:31 2025.